reactive_docking_V02.ipynb

{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "view-in-github",
        "colab_type": "text"
      },
      "source": [
        "<a href=\"https://colab.research.google.com/github/c00jsw00/reactivedock/blob/main/reactive_docking_V02.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "sMITd6s6hEGp"
      },
      "source": [
        "## reactive docking with autodock and database by Yeng-Tseng wang (c00jsw00@gmail.com)\n",
        "This Google Colab notebook"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "8eY4fchy-kh5"
      },
      "source": [
        "## Step 1. Install OpenBabel, RDKit and Py3Dmol tools --by wang YT"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!pip install -q condacolab\n",
        "import condacolab\n",
        "condacolab.install()\n",
        "!conda install -c conda-forge ambertools -y"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "BYq8Sa1awWwn",
        "outputId": "ccd17be7-d9e0-4482-d022-e95e68a8bb6e"
      },
      "execution_count": 1,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "⏬ Downloading https://github.com/conda-forge/miniforge/releases/download/23.1.0-1/Mambaforge-23.1.0-1-Linux-x86_64.sh...\n",
            "📦 Installing...\n",
            "📌 Adjusting configuration...\n",
            "🩹 Patching environment...\n",
            "⏲ Done in 0:00:12\n",
            "🔁 Restarting kernel...\n",
            "Collecting package metadata (current_repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n",
            "Solving environment: \\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bfailed with initial frozen solve. Retrying with flexible solve.\n",
            "Solving environment: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bfailed with repodata from current_repodata.json, will retry with next repodata source.\n",
            "Collecting package metadata (repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Solving environment: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "\n",
            "## Package Plan ##\n",
            "\n",
            "  environment location: /usr/local\n",
            "\n",
            "  added / updated specs:\n",
            "    - ambertools\n",
            "\n",
            "\n",
            "The following packages will be downloaded:\n",
            "\n",
            "    package                    |            build\n",
            "    ---------------------------|-----------------\n",
            "    ambertools-23.3            |  py310hc095264_3        89.0 MB  conda-forge\n",
            "    arpack-3.8.0               |nompi_h0baa96a_101         214 KB  conda-forge\n",
            "    boltons-23.0.0             |     pyhd8ed1ab_0         296 KB  conda-forge\n",
            "    boost-cpp-1.78.0           |       h6582d0a_3        15.2 MB  conda-forge\n",
            "    brotli-1.1.0               |       hd590300_1          19 KB  conda-forge\n",
            "    brotli-bin-1.1.0           |       hd590300_1          19 KB  conda-forge\n",
            "    ca-certificates-2023.11.17 |       hbcca054_0         151 KB  conda-forge\n",
            "    certifi-2023.11.17         |     pyhd8ed1ab_0         155 KB  conda-forge\n",
            "    conda-23.3.1               |  py310hff52083_0         941 KB  conda-forge\n",
            "    contourpy-1.2.0            |  py310hd41b1e2_0         233 KB  conda-forge\n",
            "    cudatoolkit-11.8.0         |      h4ba93d1_12       682.8 MB  conda-forge\n",
            "    curl-7.88.1                |       hdc1c0ab_1          86 KB  conda-forge\n",
            "    cycler-0.12.1              |     pyhd8ed1ab_0          13 KB  conda-forge\n",
            "    fftw-3.3.10                |nompi_hc118613_108         1.9 MB  conda-forge\n",
            "    fonttools-4.46.0           |  py310h2372a71_0         2.2 MB  conda-forge\n",
            "    freetype-2.12.1            |       h267a509_2         620 KB  conda-forge\n",
            "    hdf4-4.2.15                |       h501b40f_6         740 KB  conda-forge\n",
            "    hdf5-1.14.0                |nompi_hb72d44e_103         3.4 MB  conda-forge\n",
            "    joblib-1.3.2               |     pyhd8ed1ab_0         216 KB  conda-forge\n",
            "    jsonpatch-1.33             |     pyhd8ed1ab_0          17 KB  conda-forge\n",
            "    jsonpointer-2.4            |  py310hff52083_3          16 KB  conda-forge\n",
            "    kiwisolver-1.4.5           |  py310hd41b1e2_1          71 KB  conda-forge\n",
            "    lcms2-2.15                 |       haa2dc70_1         236 KB  conda-forge\n",
            "    lerc-4.0.0                 |       h27087fc_0         275 KB  conda-forge\n",
            "    libaec-1.1.2               |       h59595ed_1          34 KB  conda-forge\n",
            "    libblas-3.9.0              |20_linux64_openblas          14 KB  conda-forge\n",
            "    libbrotlicommon-1.1.0      |       hd590300_1          68 KB  conda-forge\n",
            "    libbrotlidec-1.1.0         |       hd590300_1          32 KB  conda-forge\n",
            "    libbrotlienc-1.1.0         |       hd590300_1         276 KB  conda-forge\n",
            "    libcblas-3.9.0             |20_linux64_openblas          14 KB  conda-forge\n",
            "    libdeflate-1.18            |       h0b41bf4_0          64 KB  conda-forge\n",
            "    libgfortran-ng-13.2.0      |       h69a702a_0          23 KB  conda-forge\n",
            "    libgfortran5-13.2.0        |       ha4646dd_0         1.4 MB  conda-forge\n",
            "    libjpeg-turbo-2.1.5.1      |       hd590300_1         485 KB  conda-forge\n",
            "    liblapack-3.9.0            |20_linux64_openblas          14 KB  conda-forge\n",
            "    libnetcdf-4.9.2            |nompi_hf3f8848_102         784 KB  conda-forge\n",
            "    libopenblas-0.3.25         |pthreads_h413a1c8_0         5.3 MB  conda-forge\n",
            "    libpng-1.6.39              |       h753d276_0         276 KB  conda-forge\n",
            "    libtiff-4.5.1              |       h8b53f26_1         407 KB  conda-forge\n",
            "    libwebp-base-1.3.2         |       hd590300_0         392 KB  conda-forge\n",
            "    libxcb-1.15                |       h0b41bf4_0         375 KB  conda-forge\n",
            "    libzip-1.10.1              |       h2629f0a_3         105 KB  conda-forge\n",
            "    matplotlib-base-3.8.0      |  py310h62c0568_1         6.5 MB  conda-forge\n",
            "    munkres-1.1.4              |     pyh9f0ad1d_0          12 KB  conda-forge\n",
            "    netcdf-fortran-4.6.1       |nompi_h4f3791c_100         422 KB  conda-forge\n",
            "    numpy-1.26.2               |  py310hb13e2d6_0         6.6 MB  conda-forge\n",
            "    openjpeg-2.5.0             |       hfec8fc6_2         344 KB  conda-forge\n",
            "    openssl-3.2.0              |       hd590300_1         2.7 MB  conda-forge\n",
            "    packaging-23.2             |     pyhd8ed1ab_0          48 KB  conda-forge\n",
            "    packmol-20.010             |       h86c2bf4_0         129 KB  conda-forge\n",
            "    pandas-2.1.4               |  py310hcc13569_0        11.8 MB  conda-forge\n",
            "    parmed-4.2.2               |  py310hc6cd4ac_1        18.2 MB  conda-forge\n",
            "    perl-5.32.1                | 4_hd590300_perl5        12.7 MB  conda-forge\n",
            "    pillow-10.0.0              |  py310h582fbeb_0        44.5 MB  conda-forge\n",
            "    pthread-stubs-0.4          |    h36c2ea0_1001           5 KB  conda-forge\n",
            "    pyparsing-3.1.1            |     pyhd8ed1ab_0          87 KB  conda-forge\n",
            "    python-dateutil-2.8.2      |     pyhd8ed1ab_0         240 KB  conda-forge\n",
            "    python-tzdata-2023.3       |     pyhd8ed1ab_0         140 KB  conda-forge\n",
            "    python_abi-3.10            |          4_cp310           6 KB  conda-forge\n",
            "    pytz-2023.3.post1          |     pyhd8ed1ab_0         183 KB  conda-forge\n",
            "    scipy-1.11.4               |  py310hb13e2d6_0        14.5 MB  conda-forge\n",
            "    six-1.16.0                 |     pyh6c4a22f_0          14 KB  conda-forge\n",
            "    unicodedata2-15.1.0        |  py310h2372a71_0         365 KB  conda-forge\n",
            "    xorg-kbproto-1.0.7         |    h7f98852_1002          27 KB  conda-forge\n",
            "    xorg-libice-1.1.1          |       hd590300_0          57 KB  conda-forge\n",
            "    xorg-libsm-1.2.4           |       h7391055_0          27 KB  conda-forge\n",
            "    xorg-libx11-1.8.7          |       h8ee46fc_0         809 KB  conda-forge\n",
            "    xorg-libxau-1.0.11         |       hd590300_0          14 KB  conda-forge\n",
            "    xorg-libxdmcp-1.1.3        |       h7f98852_0          19 KB  conda-forge\n",
            "    xorg-libxext-1.3.4         |       h0b41bf4_2          49 KB  conda-forge\n",
            "    xorg-libxt-1.3.0           |       hd590300_1         370 KB  conda-forge\n",
            "    xorg-xextproto-7.3.0       |    h0b41bf4_1003          30 KB  conda-forge\n",
            "    xorg-xproto-7.0.31         |    h7f98852_1007          73 KB  conda-forge\n",
            "    ------------------------------------------------------------\n",
            "                                           Total:       929.7 MB\n",
            "\n",
            "The following NEW packages will be INSTALLED:\n",
            "\n",
            "  ambertools         conda-forge/linux-64::ambertools-23.3-py310hc095264_3 \n",
            "  arpack             conda-forge/linux-64::arpack-3.8.0-nompi_h0baa96a_101 \n",
            "  boltons            conda-forge/noarch::boltons-23.0.0-pyhd8ed1ab_0 \n",
            "  boost-cpp          conda-forge/linux-64::boost-cpp-1.78.0-h6582d0a_3 \n",
            "  brotli             conda-forge/linux-64::brotli-1.1.0-hd590300_1 \n",
            "  brotli-bin         conda-forge/linux-64::brotli-bin-1.1.0-hd590300_1 \n",
            "  contourpy          conda-forge/linux-64::contourpy-1.2.0-py310hd41b1e2_0 \n",
            "  cudatoolkit        conda-forge/linux-64::cudatoolkit-11.8.0-h4ba93d1_12 \n",
            "  curl               conda-forge/linux-64::curl-7.88.1-hdc1c0ab_1 \n",
            "  cycler             conda-forge/noarch::cycler-0.12.1-pyhd8ed1ab_0 \n",
            "  fftw               conda-forge/linux-64::fftw-3.3.10-nompi_hc118613_108 \n",
            "  fonttools          conda-forge/linux-64::fonttools-4.46.0-py310h2372a71_0 \n",
            "  freetype           conda-forge/linux-64::freetype-2.12.1-h267a509_2 \n",
            "  hdf4               conda-forge/linux-64::hdf4-4.2.15-h501b40f_6 \n",
            "  hdf5               conda-forge/linux-64::hdf5-1.14.0-nompi_hb72d44e_103 \n",
            "  joblib             conda-forge/noarch::joblib-1.3.2-pyhd8ed1ab_0 \n",
            "  jsonpatch          conda-forge/noarch::jsonpatch-1.33-pyhd8ed1ab_0 \n",
            "  jsonpointer        conda-forge/linux-64::jsonpointer-2.4-py310hff52083_3 \n",
            "  kiwisolver         conda-forge/linux-64::kiwisolver-1.4.5-py310hd41b1e2_1 \n",
            "  lcms2              conda-forge/linux-64::lcms2-2.15-haa2dc70_1 \n",
            "  lerc               conda-forge/linux-64::lerc-4.0.0-h27087fc_0 \n",
            "  libaec             conda-forge/linux-64::libaec-1.1.2-h59595ed_1 \n",
            "  libblas            conda-forge/linux-64::libblas-3.9.0-20_linux64_openblas \n",
            "  libbrotlicommon    conda-forge/linux-64::libbrotlicommon-1.1.0-hd590300_1 \n",
            "  libbrotlidec       conda-forge/linux-64::libbrotlidec-1.1.0-hd590300_1 \n",
            "  libbrotlienc       conda-forge/linux-64::libbrotlienc-1.1.0-hd590300_1 \n",
            "  libcblas           conda-forge/linux-64::libcblas-3.9.0-20_linux64_openblas \n",
            "  libdeflate         conda-forge/linux-64::libdeflate-1.18-h0b41bf4_0 \n",
            "  libgfortran-ng     conda-forge/linux-64::libgfortran-ng-13.2.0-h69a702a_0 \n",
            "  libgfortran5       conda-forge/linux-64::libgfortran5-13.2.0-ha4646dd_0 \n",
            "  libjpeg-turbo      conda-forge/linux-64::libjpeg-turbo-2.1.5.1-hd590300_1 \n",
            "  liblapack          conda-forge/linux-64::liblapack-3.9.0-20_linux64_openblas \n",
            "  libnetcdf          conda-forge/linux-64::libnetcdf-4.9.2-nompi_hf3f8848_102 \n",
            "  libopenblas        conda-forge/linux-64::libopenblas-0.3.25-pthreads_h413a1c8_0 \n",
            "  libpng             conda-forge/linux-64::libpng-1.6.39-h753d276_0 \n",
            "  libtiff            conda-forge/linux-64::libtiff-4.5.1-h8b53f26_1 \n",
            "  libwebp-base       conda-forge/linux-64::libwebp-base-1.3.2-hd590300_0 \n",
            "  libxcb             conda-forge/linux-64::libxcb-1.15-h0b41bf4_0 \n",
            "  libzip             conda-forge/linux-64::libzip-1.10.1-h2629f0a_3 \n",
            "  matplotlib-base    conda-forge/linux-64::matplotlib-base-3.8.0-py310h62c0568_1 \n",
            "  munkres            conda-forge/noarch::munkres-1.1.4-pyh9f0ad1d_0 \n",
            "  netcdf-fortran     conda-forge/linux-64::netcdf-fortran-4.6.1-nompi_h4f3791c_100 \n",
            "  numpy              conda-forge/linux-64::numpy-1.26.2-py310hb13e2d6_0 \n",
            "  openjpeg           conda-forge/linux-64::openjpeg-2.5.0-hfec8fc6_2 \n",
            "  packaging          conda-forge/noarch::packaging-23.2-pyhd8ed1ab_0 \n",
            "  packmol            conda-forge/linux-64::packmol-20.010-h86c2bf4_0 \n",
            "  pandas             conda-forge/linux-64::pandas-2.1.4-py310hcc13569_0 \n",
            "  parmed             conda-forge/linux-64::parmed-4.2.2-py310hc6cd4ac_1 \n",
            "  perl               conda-forge/linux-64::perl-5.32.1-4_hd590300_perl5 \n",
            "  pillow             conda-forge/linux-64::pillow-10.0.0-py310h582fbeb_0 \n",
            "  pthread-stubs      conda-forge/linux-64::pthread-stubs-0.4-h36c2ea0_1001 \n",
            "  pyparsing          conda-forge/noarch::pyparsing-3.1.1-pyhd8ed1ab_0 \n",
            "  python-dateutil    conda-forge/noarch::python-dateutil-2.8.2-pyhd8ed1ab_0 \n",
            "  python-tzdata      conda-forge/noarch::python-tzdata-2023.3-pyhd8ed1ab_0 \n",
            "  pytz               conda-forge/noarch::pytz-2023.3.post1-pyhd8ed1ab_0 \n",
            "  scipy              conda-forge/linux-64::scipy-1.11.4-py310hb13e2d6_0 \n",
            "  six                conda-forge/noarch::six-1.16.0-pyh6c4a22f_0 \n",
            "  unicodedata2       conda-forge/linux-64::unicodedata2-15.1.0-py310h2372a71_0 \n",
            "  xorg-kbproto       conda-forge/linux-64::xorg-kbproto-1.0.7-h7f98852_1002 \n",
            "  xorg-libice        conda-forge/linux-64::xorg-libice-1.1.1-hd590300_0 \n",
            "  xorg-libsm         conda-forge/linux-64::xorg-libsm-1.2.4-h7391055_0 \n",
            "  xorg-libx11        conda-forge/linux-64::xorg-libx11-1.8.7-h8ee46fc_0 \n",
            "  xorg-libxau        conda-forge/linux-64::xorg-libxau-1.0.11-hd590300_0 \n",
            "  xorg-libxdmcp      conda-forge/linux-64::xorg-libxdmcp-1.1.3-h7f98852_0 \n",
            "  xorg-libxext       conda-forge/linux-64::xorg-libxext-1.3.4-h0b41bf4_2 \n",
            "  xorg-libxt         conda-forge/linux-64::xorg-libxt-1.3.0-hd590300_1 \n",
            "  xorg-xextproto     conda-forge/linux-64::xorg-xextproto-7.3.0-h0b41bf4_1003 \n",
            "  xorg-xproto        conda-forge/linux-64::xorg-xproto-7.0.31-h7f98852_1007 \n",
            "\n",
            "The following packages will be UPDATED:\n",
            "\n",
            "  ca-certificates                      2022.12.7-ha878542_0 --> 2023.11.17-hbcca054_0 \n",
            "  certifi                            2022.12.7-pyhd8ed1ab_0 --> 2023.11.17-pyhd8ed1ab_0 \n",
            "  conda                              23.1.0-py310hff52083_0 --> 23.3.1-py310hff52083_0 \n",
            "  openssl                                  3.1.0-h0b41bf4_0 --> 3.2.0-hd590300_1 \n",
            "  python_abi                                   3.10-3_cp310 --> 3.10-4_cp310 \n",
            "\n",
            "\n",
            "\n",
            "Downloading and Extracting Packages\n",
            "xorg-libice-1.1.1    | 57 KB     | :   0% 0/1 [00:00<?, ?it/s]\n",
            "freetype-2.12.1      | 620 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\n",
            "\n",
            "libgfortran-ng-13.2. | 23 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "libdeflate-1.18      | 64 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pyparsing-3.1.1      | 87 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "liblapack-3.9.0      | 14 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "xorg-libsm-1.2.4     | 27 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "python-dateutil-2.8. | 240 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "jsonpatch-1.33       | 17 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "munkres-1.1.4        | 12 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
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            "\n",
            "brotli-bin-1.1.0     | 19 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
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            "six-1.16.0           | 14 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "cycler-0.12.1        | 13 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "xorg-libxext-1.3.4   | 49 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
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            "\n",
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            "pthread-stubs-0.4    | 5 KB      | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "packmol-20.010       | 129 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
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            "\n",
            "\n",
            "\n",
            "libpng-1.6.39        | 276 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
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            "\n",
            "libgfortran5-13.2.0  | 1.4 MB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "freetype-2.12.1      | 620 KB    | :   3% 0.025802712560553852/1 [00:00<00:06,  6.97s/it]\u001b[A\n",
            "\n",
            "\n",
            "libdeflate-1.18      | 64 KB     | :  25% 0.25137701950074415/1 [00:00<00:00,  1.42it/s]\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "libgfortran-ng-13.2. | 23 KB     | :  70% 0.7045366587830574/1 [00:00<00:00,  3.72it/s]\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "xorg-libice-1.1.1    | 57 KB     | :  28% 0.2802168670577571/1 [00:00<00:00,  1.36it/s]\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "liblapack-3.9.0      | 14 KB     | : 100% 1.0/1 [00:00<00:00,  4.45it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :   0% 0.001030362488365658/1 [00:00<03:46, 226.98s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-libsm-1.2.4     | 27 KB     | :  60% 0.5972369044581344/1 [00:00<00:00,  2.48it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "python-dateutil-2.8. | 240 KB    | :   7% 0.06660514580038783/1 [00:00<00:03,  3.76s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "libdeflate-1.18      | 64 KB     | : 100% 1.0/1 [00:00<00:00,  1.42it/s]                \u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "jsonpatch-1.33       | 17 KB     | :  94% 0.9434527237130024/1 [00:00<00:00,  3.55it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "munkres-1.1.4        | 12 KB     | : 100% 1.0/1 [00:00<00:00,  3.71it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "brotli-bin-1.1.0     | 19 KB     | :  86% 0.8632244467860907/1 [00:00<00:00,  3.03it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "libgfortran-ng-13.2. | 23 KB     | : 100% 1.0/1 [00:00<00:00,  3.72it/s]               \u001b[A\u001b[A\n",
            "\n",
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            "six-1.16.0           | 14 KB     | : 100% 1.0/1 [00:00<00:00,  3.33it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "xorg-libxext-1.3.4   | 49 KB     | :  33% 0.326745507847556/1 [00:00<00:00,  1.03it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
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            "cycler-0.12.1        | 13 KB     | : 100% 1.0/1 [00:00<00:00,  3.15it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
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            "pthread-stubs-0.4    | 5 KB      | : 100% 1.0/1 [00:00<00:00,  3.10it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  13% 0.13394712348753554/1 [00:00<00:01,  1.97s/it]  \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "xorg-libice-1.1.1    | 57 KB     | : 100% 1.0/1 [00:00<00:00,  3.14it/s]\n",
            "\n",
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            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "libpng-1.6.39        | 276 KB    | :   6% 0.05797614287382475/1 [00:00<00:05,  5.35s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "libgfortran5-13.2.0  | 1.4 MB    | :   1% 0.011365157717229271/1 [00:00<00:27, 27.41s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pyparsing-3.1.1      | 87 KB     | : 100% 1.0/1 [00:00<00:00,  2.72it/s]                \u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pyparsing-3.1.1      | 87 KB     | : 100% 1.0/1 [00:00<00:00,  2.72it/s]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  26% 0.2648031595099741/1 [00:00<00:00,  1.34s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
            "liblapack-3.9.0      | 14 KB     | : 100% 1.0/1 [00:00<00:00,  4.45it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  38% 0.3791733957185621/1 [00:00<00:00,  1.15s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-libsm-1.2.4     | 27 KB     | : 100% 1.0/1 [00:00<00:00,  1.58it/s]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-libsm-1.2.4     | 27 KB     | : 100% 1.0/1 [00:00<00:00,  1.58it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  50% 0.5048776192991724/1 [00:00<00:00,  1.07s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "freetype-2.12.1      | 620 KB    | : 100% 1.0/1 [00:00<00:00,  1.52it/s]                 \u001b[A\n",
            "freetype-2.12.1      | 620 KB    | : 100% 1.0/1 [00:00<00:00,  1.52it/s]\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  62% 0.623369305461223/1 [00:00<00:00,  1.01s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
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            "\n",
            "\n",
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            "jsonpatch-1.33       | 17 KB     | : 100% 1.0/1 [00:00<00:00,  3.55it/s]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  74% 0.7387699041581768/1 [00:00<00:00,  1.02it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "munkres-1.1.4        | 12 KB     | : 100% 1.0/1 [00:00<00:00,  3.71it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "python-dateutil-2.8. | 240 KB    | : 100% 1.0/1 [00:00<00:00,  1.11it/s]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "python-dateutil-2.8. | 240 KB    | : 100% 1.0/1 [00:00<00:00,  1.11it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "brotli-bin-1.1.0     | 19 KB     | : 100% 1.0/1 [00:00<00:00,  3.03it/s]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "boost-cpp-1.78.0     | 15.2 MB   | :  87% 0.873747390134078/1 [00:00<00:00,  1.10it/s] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "six-1.16.0           | 14 KB     | : 100% 1.0/1 [00:01<00:00,  3.33it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "xorg-libxext-1.3.4   | 49 KB     | : 100% 1.0/1 [00:01<00:00,  1.11s/it]              \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "xorg-libxext-1.3.4   | 49 KB     | : 100% 1.0/1 [00:01<00:00,  1.11s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "cycler-0.12.1        | 13 KB     | : 100% 1.0/1 [00:01<00:00,  3.15it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "pthread-stubs-0.4    | 5 KB      | : 100% 1.0/1 [00:01<00:00,  3.10it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "packmol-20.010       | 129 KB    | : 100% 1.0/1 [00:01<00:00,  1.28s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "packmol-20.010       | 129 KB    | : 100% 1.0/1 [00:01<00:00,  1.28s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "libpng-1.6.39        | 276 KB    | : 100% 1.0/1 [00:01<00:00,  1.38s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "libpng-1.6.39        | 276 KB    | : 100% 1.0/1 [00:01<00:00,  1.38s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "libgfortran5-13.2.0  | 1.4 MB    | : 100% 1.0/1 [00:01<00:00,  1.67s/it]                 \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "libgfortran5-13.2.0  | 1.4 MB    | : 100% 1.0/1 [00:01<00:00,  1.67s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "boost-cpp-1.78.0     | 15.2 MB   | : 100% 1.0/1 [00:24<00:00, 60.87s/it]              \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "boost-cpp-1.78.0     | 15.2 MB   | : 100% 1.0/1 [00:24<00:00, 60.87s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\u001b[A\n",
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            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\u001b[A\n",
            "\n",
            "\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\u001b[A\n",
            "\n",
            "\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "Preparing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Verifying transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n",
            "Executing transaction: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ By downloading and using the CUDA Toolkit conda packages, you accept the terms and conditions of the CUDA End User License Agreement (EULA): https://docs.nvidia.com/cuda/eula/index.html\n",
            "\n",
            "\b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bdone\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 1,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        },
        "id": "y2IaxgQ5hAZx",
        "outputId": "6cef1aae-c70d-4faa-c3a9-1f9e69075dc8"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\n",
            "                  __    __    __    __\n",
            "                 /  \\  /  \\  /  \\  /  \\\n",
            "                /    \\/    \\/    \\/    \\\n",
            "███████████████/  /██/  /██/  /██/  /████████████████████████\n",
            "              /  / \\   / \\   / \\   / \\  \\____\n",
            "             /  /   \\_/   \\_/   \\_/   \\    o \\__,\n",
            "            / _/                       \\_____/  `\n",
            "            |/\n",
            "        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗\n",
            "        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗\n",
            "        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║\n",
            "        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║\n",
            "        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║\n",
            "        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝\n",
            "\n",
            "        mamba (1.4.1) supported by @QuantStack\n",
            "\n",
            "        GitHub:  https://github.com/mamba-org/mamba\n",
            "        Twitter: https://twitter.com/QuantStack\n",
            "\n",
            "█████████████████████████████████████████████████████████████\n",
            "\n",
            "\n",
            "Looking for: ['rdkit']\n",
            "\n",
            "\u001b[33m\u001b[1mwarning  libmamba\u001b[m Could not parse state file: Could not load cache state: [json.exception.type_error.302] type must be string, but is null\n",
            "\u001b[33m\u001b[1mwarning  libmamba\u001b[m Could not parse state file: Could not load cache state: [json.exception.type_error.302] type must be string, but is null\n",
            "\u001b[?25l\u001b[2K\u001b[0G[+] 0.0s\n",
            "\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.1s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.2s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.3s\n",
            "conda-forge/linux-64  ⣾  \n",
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            "conda-forge/linux-64  ⣾  \n",
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            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.6s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.7s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.8s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.9s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.0s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.1s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.2s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.3s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.4s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.5s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.6s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.7s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch    ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.8s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch   100%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.9s\n",
            "conda-forge/linux-64  ⣾  \n",
            "conda-forge/noarch   100%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gconda-forge/noarch                                \n",
            "[+] 2.0s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.1s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.2s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.3s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.4s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.5s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.6s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.7s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.8s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.9s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.0s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.1s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.2s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.3s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.4s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.5s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.6s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.7s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.8s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.9s\n",
            "conda-forge/linux-64  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.0s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.1s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.2s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.3s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.4s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.5s\n",
            "conda-forge/linux-64 100%\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.6s\n",
            "\u001b[2K\u001b[1A\u001b[2K\u001b[0Gconda-forge/linux-64                              \n",
            "\u001b[?25h\n",
            "Pinned packages:\n",
            "  - python 3.10.*\n",
            "  - python 3.10.*\n",
            "  - python_abi 3.10.* *cp310*\n",
            "  - cudatoolkit 11.8.*\n",
            "\n",
            "\n",
            "Transaction\n",
            "\n",
            "  Prefix: /usr/local\n",
            "\n",
            "  Updating specs:\n",
            "\n",
            "   - rdkit\n",
            "   - ca-certificates\n",
            "   - certifi\n",
            "   - openssl\n",
            "\n",
            "\n",
            "  Package                        Version  Build               Channel                   Size\n",
            "──────────────────────────────────────────────────────────────────────────────────────────────\n",
            "  Install:\n",
            "──────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "  \u001b[32m+ blosc                    \u001b[0m     1.21.5  h0f2a231_0          conda-forge/linux-64      49kB\n",
            "  \u001b[32m+ cairo                    \u001b[0m     1.18.0  h3faef2a_0          conda-forge/linux-64     982kB\n",
            "  \u001b[32m+ expat                    \u001b[0m      2.5.0  hcb278e6_1          conda-forge/linux-64     137kB\n",
            "  \u001b[32m+ font-ttf-dejavu-sans-mono\u001b[0m       2.37  hab24e00_0          conda-forge/noarch       397kB\n",
            "  \u001b[32m+ font-ttf-inconsolata     \u001b[0m      3.000  h77eed37_0          conda-forge/noarch        97kB\n",
            "  \u001b[32m+ font-ttf-source-code-pro \u001b[0m      2.038  h77eed37_0          conda-forge/noarch       701kB\n",
            "  \u001b[32m+ font-ttf-ubuntu          \u001b[0m       0.83  h77eed37_1          conda-forge/noarch         2MB\n",
            "  \u001b[32m+ fontconfig               \u001b[0m     2.14.2  h14ed4e7_0          conda-forge/linux-64     272kB\n",
            "  \u001b[32m+ fonts-conda-ecosystem    \u001b[0m          1  0                   conda-forge/noarch         4kB\n",
            "  \u001b[32m+ fonts-conda-forge        \u001b[0m          1  0                   conda-forge/noarch         4kB\n",
            "  \u001b[32m+ freetype-py              \u001b[0m      2.3.0  pyhd8ed1ab_0        conda-forge/noarch        59kB\n",
            "  \u001b[32m+ gettext                  \u001b[0m     0.21.1  h27087fc_0          conda-forge/linux-64       4MB\n",
            "  \u001b[32m+ greenlet                 \u001b[0m      3.0.2  py310hc6cd4ac_0     conda-forge/linux-64     206kB\n",
            "  \u001b[32m+ libboost                 \u001b[0m     1.82.0  h6fcfa73_6          conda-forge/linux-64       3MB\n",
            "  \u001b[32m+ libboost-devel           \u001b[0m     1.82.0  h00ab1b0_6          conda-forge/linux-64      36kB\n",
            "  \u001b[32m+ libboost-headers         \u001b[0m     1.82.0  ha770c72_6          conda-forge/linux-64      14MB\n",
            "  \u001b[32m+ libboost-python          \u001b[0m     1.82.0  py310hcb52e73_6     conda-forge/linux-64     119kB\n",
            "  \u001b[32m+ libexpat                 \u001b[0m      2.5.0  hcb278e6_1          conda-forge/linux-64      78kB\n",
            "  \u001b[32m+ libglib                  \u001b[0m     2.78.3  h783c2da_0          conda-forge/linux-64       3MB\n",
            "  \u001b[32m+ pcre2                    \u001b[0m      10.42  hcad00b1_0          conda-forge/linux-64       1MB\n",
            "  \u001b[32m+ pixman                   \u001b[0m     0.42.2  h59595ed_0          conda-forge/linux-64     385kB\n",
            "  \u001b[32m+ pycairo                  \u001b[0m     1.25.1  py310hda9f760_0     conda-forge/linux-64     116kB\n",
            "  \u001b[32m+ rdkit                    \u001b[0m  2023.09.3  py310hb79e901_1     conda-forge/linux-64      38MB\n",
            "  \u001b[32m+ reportlab                \u001b[0m      4.0.7  py310h2372a71_0     conda-forge/linux-64       2MB\n",
            "  \u001b[32m+ rlpycairo                \u001b[0m      0.2.0  pyhd8ed1ab_0        conda-forge/noarch        15kB\n",
            "  \u001b[32m+ snappy                   \u001b[0m     1.1.10  h9fff704_0          conda-forge/linux-64      39kB\n",
            "  \u001b[32m+ sqlalchemy               \u001b[0m     2.0.23  py310h2372a71_0     conda-forge/linux-64       3MB\n",
            "  \u001b[32m+ typing-extensions        \u001b[0m      4.8.0  hd8ed1ab_0          conda-forge/noarch        10kB\n",
            "  \u001b[32m+ typing_extensions        \u001b[0m      4.8.0  pyha770c72_0        conda-forge/noarch        35kB\n",
            "  \u001b[32m+ xorg-libxrender          \u001b[0m     0.9.11  hd590300_0          conda-forge/linux-64      38kB\n",
            "  \u001b[32m+ xorg-renderproto         \u001b[0m     0.11.1  h7f98852_1002       conda-forge/linux-64      10kB\n",
            "  \u001b[32m+ zlib                     \u001b[0m     1.2.13  h166bdaf_4          conda-forge/linux-64      94kB\n",
            "\n",
            "  Change:\n",
            "──────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "  \u001b[31m- ambertools               \u001b[0m       23.3  py310hc095264_3     conda-forge                   \n",
            "  \u001b[32m+ ambertools               \u001b[0m       23.3  py310h05519df_6     conda-forge/linux-64      94MB\n",
            "  \u001b[31m- libarchive               \u001b[0m      3.6.2  h3d51595_0          conda-forge                   \n",
            "  \u001b[32m+ libarchive               \u001b[0m      3.6.2  h039dbb9_1          conda-forge/linux-64     844kB\n",
            "  \u001b[31m- libnetcdf                \u001b[0m      4.9.2  nompi_hf3f8848_102  conda-forge                   \n",
            "  \u001b[32m+ libnetcdf                \u001b[0m      4.9.2  nompi_h0f3d0bb_105  conda-forge/linux-64     841kB\n",
            "\n",
            "  Upgrade:\n",
            "──────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "  \u001b[31m- boost-cpp                \u001b[0m     1.78.0  h6582d0a_3          conda-forge                   \n",
            "  \u001b[32m+ boost-cpp                \u001b[0m     1.82.0  h44aadfe_6          conda-forge/linux-64      14kB\n",
            "  \u001b[31m- icu                      \u001b[0m       72.1  hcb278e6_0          conda-forge                   \n",
            "  \u001b[32m+ icu                      \u001b[0m       73.2  h59595ed_0          conda-forge/linux-64      12MB\n",
            "  \u001b[31m- libxml2                  \u001b[0m     2.10.3  hfdac1af_6          conda-forge                   \n",
            "  \u001b[32m+ libxml2                  \u001b[0m     2.11.6  h232c23b_0          conda-forge/linux-64     706kB\n",
            "  \u001b[31m- zstd                     \u001b[0m      1.5.2  h3eb15da_6          conda-forge                   \n",
            "  \u001b[32m+ zstd                     \u001b[0m      1.5.5  hfc55251_0          conda-forge/linux-64     545kB\n",
            "\n",
            "  Summary:\n",
            "\n",
            "  Install: 32 packages\n",
            "  Change: 3 packages\n",
            "  Upgrade: 4 packages\n",
            "\n",
            "  Total download: 181MB\n",
            "\n",
            "──────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "\n",
            "\u001b[?25l\u001b[2K\u001b[0G[+] 0.0s\n",
            "Downloading        0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.1s\n",
            "Downloading  (5)   1%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gpixman                                             385.3kB @   3.5MB/s  0.1s\n",
            "zstd                                               545.2kB @   4.4MB/s  0.1s\n",
            "greenlet                                           206.2kB @   1.5MB/s  0.0s\n",
            "zlib                                                94.1kB @ 657.9kB/s  0.1s\n",
            "[+] 0.2s\n",
            "Downloading  (5)   6%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Glibboost                                             2.6MB @  11.8MB/s  0.1s\n",
            "libglib                                              2.7MB @  12.0MB/s  0.1s\n",
            "libarchive                                         843.9kB @   3.5MB/s  0.1s\n",
            "boost-cpp                                           13.6kB @  51.0kB/s  0.0s\n",
            "[+] 0.3s\n",
            "Downloading  (5)  18%\n",
            "Extracting   (8)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gfont-ttf-source-code-pro                           700.8kB @   2.3MB/s  0.1s\n",
            "fonts-conda-forge                                    4.1kB @  12.7kB/s  0.1s\n",
            "icu                                                 12.1MB @  36.3MB/s  0.4s\n",
            "libboost-headers                                    13.7MB @  39.9MB/s  0.4s\n",
            "rlpycairo                                           14.9kB @  41.9kB/s  0.0s\n",
            "sqlalchemy                                           2.8MB @   7.3MB/s  0.1s\n",
            "libboost-python                                    119.1kB @ 308.5kB/s  0.1s\n",
            "[+] 0.4s\n",
            "Downloading  (6)  25%\n",
            "Extracting  (14)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gsnappy                                              38.9kB @ 100.8kB/s  0.1s\n",
            "xorg-renderproto                                     9.6kB @  24.9kB/s  0.1s\n",
            "libnetcdf                                          840.9kB @   1.9MB/s  0.1s\n",
            "fontconfig                                         272.0kB @ 618.5kB/s  0.1s\n",
            "font-ttf-dejavu-sans-mono                          397.4kB @ 867.9kB/s  0.1s\n",
            "libboost-devel                                      35.7kB @  77.7kB/s  0.1s\n",
            "[+] 0.5s\n",
            "Downloading  (5)  30%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Glibexpat                                            78.0kB @ 149.1kB/s  0.1s\n",
            "font-ttf-inconsolata                                96.5kB @ 172.9kB/s  0.1s\n",
            "reportlab                                            2.4MB @   4.2MB/s  0.1s\n",
            "[+] 0.6s\n",
            "Downloading  (5)  35%\n",
            "Extracting  (24)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gtyping_extensions                                   35.1kB @  56.0kB/s  0.1s\n",
            "typing-extensions                                   10.1kB @  16.1kB/s  0.1s\n",
            "pycairo                                            116.2kB @ 172.2kB/s  0.1s\n",
            "[+] 0.7s\n",
            "Downloading  (5)  37%\n",
            "Extracting  (25)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Ggettext                                              4.3MB @   6.0MB/s  0.2s\n",
            "expat                                              136.8kB @ 188.8kB/s  0.1s\n",
            "pcre2                                                1.0MB @   1.4MB/s  0.1s\n",
            "xorg-libxrender                                     37.8kB @  50.2kB/s  0.0s\n",
            "[+] 0.8s\n",
            "Downloading  (6)  47%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gfont-ttf-ubuntu                                      1.6MB @   2.0MB/s  0.1s\n",
            "libxml2                                            705.6kB @ 867.5kB/s  0.1s\n",
            "freetype-py                                         58.9kB @  71.4kB/s  0.1s\n",
            "fonts-conda-ecosystem                                3.7kB @   4.4kB/s  0.0s\n",
            "cairo                                              982.4kB @   1.1MB/s  0.0s\n",
            "blosc                                               48.7kB @  55.9kB/s  0.1s\n",
            "[+] 0.9s\n",
            "Downloading  (2)  56%\n",
            "Extracting  (34)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.0s\n",
            "Downloading  (2)  61%\n",
            "Extracting  (35)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.1s\n",
            "Downloading  (2)  73%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.2s\n",
            "Downloading  (2)  79%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Grdkit                                               37.6MB @  30.8MB/s  0.8s\n",
            "[+] 1.3s\n",
            "Downloading  (1)  90%\n",
            "Extracting  (34)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.4s\n",
            "Downloading  (1)  95%\n",
            "Extracting  (34)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gambertools                                          93.7MB @  66.8MB/s  1.2s\n",
            "[+] 1.5s\n",
            "Downloading      100%\n",
            "Extracting  (35)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.6s\n",
            "Downloading      100%\n",
            "Extracting  (35)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.7s\n",
            "Downloading      100%\n",
            "Extracting  (34)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.8s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.9s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.0s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.1s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.2s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.3s\n",
            "Downloading      100%\n",
            "Extracting  (32)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.4s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.5s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.6s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.7s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.8s\n",
            "Downloading      100%\n",
            "Extracting  (30)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.9s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.0s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.1s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.2s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.3s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.4s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.5s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.6s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.7s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.8s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.9s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.0s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.1s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.2s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.3s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.4s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.5s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.6s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.7s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.8s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.9s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.0s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.1s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.2s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.3s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.4s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.5s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.6s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.7s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.8s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.9s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.0s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.1s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.2s\n",
            "Downloading      100%\n",
            "Extracting  (28)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.3s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.4s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.5s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.6s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.7s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.8s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.9s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.0s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.1s\n",
            "Downloading      100%\n",
            "Extracting  (26)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.2s\n",
            "Downloading      100%\n",
            "Extracting  (25)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.3s\n",
            "Downloading      100%\n",
            "Extracting  (25)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.4s\n",
            "Downloading      100%\n",
            "Extracting  (24)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.5s\n",
            "Downloading      100%\n",
            "Extracting  (24)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.6s\n",
            "Downloading      100%\n",
            "Extracting  (23)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.7s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.8s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.9s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.0s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.1s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.2s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.3s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.4s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.5s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.6s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.7s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.8s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.9s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.0s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.1s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.2s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.3s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.4s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.5s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.6s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.7s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.8s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.9s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.0s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.1s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.2s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.3s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.4s\n",
            "Downloading      100%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.5s\n",
            "Downloading      100%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.6s\n",
            "Downloading      100%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.7s\n",
            "Downloading      100%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.8s\n",
            "Downloading      100%\n",
            "Extracting  (20)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.9s\n",
            "Downloading      100%\n",
            "Extracting  (20)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.0s\n",
            "Downloading      100%\n",
            "Extracting  (20)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.1s\n",
            "Downloading      100%\n",
            "Extracting  (20)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.2s\n",
            "Downloading      100%\n",
            "Extracting  (19)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.3s\n",
            "Downloading      100%\n",
            "Extracting  (19)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.4s\n",
            "Downloading      100%\n",
            "Extracting  (18)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.5s\n",
            "Downloading      100%\n",
            "Extracting  (18)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.6s\n",
            "Downloading      100%\n",
            "Extracting  (17)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.7s\n",
            "Downloading      100%\n",
            "Extracting  (17)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.8s\n",
            "Downloading      100%\n",
            "Extracting  (16)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.9s\n",
            "Downloading      100%\n",
            "Extracting  (15)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.0s\n",
            "Downloading      100%\n",
            "Extracting  (15)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.1s\n",
            "Downloading      100%\n",
            "Extracting  (14)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.2s\n",
            "Downloading      100%\n",
            "Extracting  (14)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.3s\n",
            "Downloading      100%\n",
            "Extracting  (14)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.4s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.5s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.6s\n",
            "Downloading      100%\n",
            "Extracting  (12)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.7s\n",
            "Downloading      100%\n",
            "Extracting  (12)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.8s\n",
            "Downloading      100%\n",
            "Extracting  (12)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.9s\n",
            "Downloading      100%\n",
            "Extracting  (11)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.0s\n",
            "Downloading      100%\n",
            "Extracting  (11)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.1s\n",
            "Downloading      100%\n",
            "Extracting   (9)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.2s\n",
            "Downloading      100%\n",
            "Extracting   (9)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.3s\n",
            "Downloading      100%\n",
            "Extracting   (9)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.4s\n",
            "Downloading      100%\n",
            "Extracting   (7)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.5s\n",
            "Downloading      100%\n",
            "Extracting   (7)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.6s\n",
            "Downloading      100%\n",
            "Extracting   (6)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.7s\n",
            "Downloading      100%\n",
            "Extracting   (5)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.8s\n",
            "Downloading      100%\n",
            "Extracting   (5)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.9s\n",
            "Downloading      100%\n",
            "Extracting   (5)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.0s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.1s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.2s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.3s\n",
            "Downloading      100%\n",
            "Extracting   (3)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.4s\n",
            "Downloading      100%\n",
            "Extracting   (3)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.5s\n",
            "Downloading      100%\n",
            "Extracting   (3)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.6s\n",
            "Downloading      100%\n",
            "Extracting   (2)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.7s\n",
            "Downloading      100%\n",
            "Extracting   (2)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.8s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.9s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.0s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.1s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.2s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.3s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.4s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.5s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.6s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G\u001b[?25h\n",
            "Downloading and Extracting Packages\n",
            "\n",
            "Preparing transaction: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n",
            "Verifying transaction: \\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "Executing transaction: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "                  __    __    __    __\n",
            "                 /  \\  /  \\  /  \\  /  \\\n",
            "                /    \\/    \\/    \\/    \\\n",
            "███████████████/  /██/  /██/  /██/  /████████████████████████\n",
            "              /  / \\   / \\   / \\   / \\  \\____\n",
            "             /  /   \\_/   \\_/   \\_/   \\    o \\__,\n",
            "            / _/                       \\_____/  `\n",
            "            |/\n",
            "        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗\n",
            "        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗\n",
            "        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║\n",
            "        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║\n",
            "        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║\n",
            "        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝\n",
            "\n",
            "        mamba (1.4.1) supported by @QuantStack\n",
            "\n",
            "        GitHub:  https://github.com/mamba-org/mamba\n",
            "        Twitter: https://twitter.com/QuantStack\n",
            "\n",
            "█████████████████████████████████████████████████████████████\n",
            "\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "Looking for: ['openbabel']\n",
            "\n",
            "conda-forge/linux-64                                        Using cache\n",
            "conda-forge/noarch                                          Using cache\n",
            "\n",
            "Pinned packages:\n",
            "  - python 3.10.*\n",
            "  - python 3.10.*\n",
            "  - python_abi 3.10.* *cp310*\n",
            "  - cudatoolkit 11.8.*\n",
            "\n",
            "\n",
            "Transaction\n",
            "\n",
            "  Prefix: /usr/local\n",
            "\n",
            "  Updating specs:\n",
            "\n",
            "   - openbabel\n",
            "   - ca-certificates\n",
            "   - certifi\n",
            "   - openssl\n",
            "\n",
            "\n",
            "  Package      Version  Build            Channel                  Size\n",
            "────────────────────────────────────────────────────────────────────────\n",
            "  Install:\n",
            "────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "  \u001b[32m+ openbabel\u001b[0m    3.1.1  py310h956b46e_8  conda-forge/linux-64      5MB\n",
            "\n",
            "  Summary:\n",
            "\n",
            "  Install: 1 packages\n",
            "\n",
            "  Total download: 5MB\n",
            "\n",
            "────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "\n",
            "\u001b[?25l\u001b[2K\u001b[0G[+] 0.0s\n",
            "Downloading  (1)   0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.1s\n",
            "Downloading  (1)   0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.2s\n",
            "Downloading  (1)   0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.3s\n",
            "Downloading  (1)   2%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.4s\n",
            "Downloading  (1)  10%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.5s\n",
            "Downloading  (1)  36%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gopenbabel                                            5.2MB @   9.5MB/s  0.6s\n",
            "[+] 0.6s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.7s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.8s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.9s\n",
            "Downloading      100%\n",
            "Extracting   (1)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G\u001b[?25h\n",
            "Downloading and Extracting Packages\n",
            "\n",
            "Preparing transaction: - \b\bdone\n",
            "Verifying transaction: | \b\bdone\n",
            "Executing transaction: - \b\bdone\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "                  __    __    __    __\n",
            "                 /  \\  /  \\  /  \\  /  \\\n",
            "                /    \\/    \\/    \\/    \\\n",
            "███████████████/  /██/  /██/  /██/  /████████████████████████\n",
            "              /  / \\   / \\   / \\   / \\  \\____\n",
            "             /  /   \\_/   \\_/   \\_/   \\    o \\__,\n",
            "            / _/                       \\_____/  `\n",
            "            |/\n",
            "        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗\n",
            "        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗\n",
            "        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║\n",
            "        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║\n",
            "        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║\n",
            "        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝\n",
            "\n",
            "        mamba (1.4.1) supported by @QuantStack\n",
            "\n",
            "        GitHub:  https://github.com/mamba-org/mamba\n",
            "        Twitter: https://twitter.com/QuantStack\n",
            "\n",
            "█████████████████████████████████████████████████████████████\n",
            "\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "Looking for: ['openmmforcefields']\n",
            "\n",
            "conda-forge/linux-64                                        Using cache\n",
            "conda-forge/noarch                                          Using cache\n",
            "\n",
            "Pinned packages:\n",
            "  - python 3.10.*\n",
            "  - python 3.10.*\n",
            "  - python_abi 3.10.* *cp310*\n",
            "  - cudatoolkit 11.8.*\n",
            "\n",
            "\n",
            "Transaction\n",
            "\n",
            "  Prefix: /usr/local\n",
            "\n",
            "  Updating specs:\n",
            "\n",
            "   - openmmforcefields\n",
            "   - ca-certificates\n",
            "   - certifi\n",
            "   - openssl\n",
            "\n",
            "\n",
            "  Package                            Version  Build              Channel                   Size\n",
            "─────────────────────────────────────────────────────────────────────────────────────────────────\n",
            "  Install:\n",
            "─────────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "  \u001b[32m+ annotated-types              \u001b[0m      0.6.0  pyhd8ed1ab_0       conda-forge/noarch        17kB\n",
            "  \u001b[32m+ anyio                        \u001b[0m      4.1.0  pyhd8ed1ab_0       conda-forge/noarch       100kB\n",
            "  \u001b[32m+ argon2-cffi                  \u001b[0m     23.1.0  pyhd8ed1ab_0       conda-forge/noarch        19kB\n",
            "  \u001b[32m+ argon2-cffi-bindings         \u001b[0m     21.2.0  py310h2372a71_4    conda-forge/linux-64      34kB\n",
            "  \u001b[32m+ arrow                        \u001b[0m      1.3.0  pyhd8ed1ab_0       conda-forge/noarch       100kB\n",
            "  \u001b[32m+ asttokens                    \u001b[0m      2.4.1  pyhd8ed1ab_0       conda-forge/noarch        29kB\n",
            "  \u001b[32m+ astunparse                   \u001b[0m      1.6.3  pyhd8ed1ab_0       conda-forge/noarch        16kB\n",
            "  \u001b[32m+ async-lru                    \u001b[0m      2.0.4  pyhd8ed1ab_0       conda-forge/noarch        15kB\n",
            "  \u001b[32m+ attrs                        \u001b[0m     23.1.0  pyh71513ae_1       conda-forge/noarch        55kB\n",
            "  \u001b[32m+ babel                        \u001b[0m     2.13.1  pyhd8ed1ab_0       conda-forge/noarch         7MB\n",
            "  \u001b[32m+ beautifulsoup4               \u001b[0m     4.12.2  pyha770c72_0       conda-forge/noarch       115kB\n",
            "  \u001b[32m+ bleach                       \u001b[0m      6.1.0  pyhd8ed1ab_0       conda-forge/noarch       131kB\n",
            "  \u001b[32m+ bson                         \u001b[0m      0.5.9  py_0               conda-forge/noarch        14kB\n",
            "  \u001b[32m+ c-blosc2                     \u001b[0m     2.11.3  hb4ffafa_0         conda-forge/linux-64     333kB\n",
            "  \u001b[32m+ cached-property              \u001b[0m      1.5.2  hd8ed1ab_1         conda-forge/noarch         4kB\n",
            "  \u001b[32m+ cached_property              \u001b[0m      1.5.2  pyha770c72_1       conda-forge/noarch        11kB\n",
            "  \u001b[32m+ cachetools                   \u001b[0m      5.3.2  pyhd8ed1ab_0       conda-forge/noarch        15kB\n",
            "  \u001b[32m+ comm                         \u001b[0m      0.1.4  pyhd8ed1ab_0       conda-forge/noarch        12kB\n",
            "  \u001b[32m+ debugpy                      \u001b[0m      1.8.0  py310hc6cd4ac_1    conda-forge/linux-64       2MB\n",
            "  \u001b[32m+ decorator                    \u001b[0m      5.1.1  pyhd8ed1ab_0       conda-forge/noarch        12kB\n",
            "  \u001b[32m+ defusedxml                   \u001b[0m      0.7.1  pyhd8ed1ab_0       conda-forge/noarch        24kB\n",
            "  \u001b[32m+ entrypoints                  \u001b[0m        0.4  pyhd8ed1ab_0       conda-forge/noarch         9kB\n",
            "  \u001b[32m+ exceptiongroup               \u001b[0m      1.2.0  pyhd8ed1ab_0       conda-forge/noarch        20kB\n",
            "  \u001b[32m+ executing                    \u001b[0m      2.0.1  pyhd8ed1ab_0       conda-forge/noarch        28kB\n",
            "  \u001b[32m+ fqdn                         \u001b[0m      1.5.1  pyhd8ed1ab_0       conda-forge/noarch        14kB\n",
            "  \u001b[32m+ importlib-metadata           \u001b[0m      7.0.0  pyha770c72_0       conda-forge/noarch        26kB\n",
            "  \u001b[32m+ importlib_metadata           \u001b[0m      7.0.0  hd8ed1ab_0         conda-forge/noarch        10kB\n",
            "  \u001b[32m+ importlib_resources          \u001b[0m      6.1.1  pyhd8ed1ab_0       conda-forge/noarch        30kB\n",
            "  \u001b[32m+ ipykernel                    \u001b[0m     6.26.0  pyhf8b6a83_0       conda-forge/noarch       116kB\n",
            "  \u001b[32m+ ipython                      \u001b[0m     8.18.1  pyh707e725_3       conda-forge/noarch       591kB\n",
            "  \u001b[32m+ ipywidgets                   \u001b[0m      8.1.1  pyhd8ed1ab_0       conda-forge/noarch       114kB\n",
            "  \u001b[32m+ isoduration                  \u001b[0m    20.11.0  pyhd8ed1ab_0       conda-forge/noarch        17kB\n",
            "  \u001b[32m+ jedi                         \u001b[0m     0.19.1  pyhd8ed1ab_0       conda-forge/noarch       841kB\n",
            "  \u001b[32m+ jinja2                       \u001b[0m      3.1.2  pyhd8ed1ab_1       conda-forge/noarch       101kB\n",
            "  \u001b[32m+ json5                        \u001b[0m     0.9.14  pyhd8ed1ab_0       conda-forge/noarch        25kB\n",
            "  \u001b[32m+ jsonschema                   \u001b[0m     4.20.0  pyhd8ed1ab_0       conda-forge/noarch        72kB\n",
            "  \u001b[32m+ jsonschema-specifications    \u001b[0m  2023.11.2  pyhd8ed1ab_0       conda-forge/noarch        16kB\n",
            "  \u001b[32m+ jsonschema-with-format-nongpl\u001b[0m     4.20.0  pyhd8ed1ab_0       conda-forge/noarch         7kB\n",
            "  \u001b[32m+ jupyter-lsp                  \u001b[0m      2.2.1  pyhd8ed1ab_0       conda-forge/noarch        53kB\n",
            "  \u001b[32m+ jupyter_client               \u001b[0m      8.6.0  pyhd8ed1ab_0       conda-forge/noarch       106kB\n",
            "  \u001b[32m+ jupyter_core                 \u001b[0m      5.5.0  py310hff52083_0    conda-forge/linux-64      79kB\n",
            "  \u001b[32m+ jupyter_events               \u001b[0m      0.9.0  pyhd8ed1ab_0       conda-forge/noarch        21kB\n",
            "  \u001b[32m+ jupyter_server               \u001b[0m     2.12.1  pyhd8ed1ab_0       conda-forge/noarch       321kB\n",
            "  \u001b[32m+ jupyter_server_terminals     \u001b[0m      0.4.4  pyhd8ed1ab_1       conda-forge/noarch        19kB\n",
            "  \u001b[32m+ jupyterlab                   \u001b[0m      4.0.9  pyhd8ed1ab_0       conda-forge/noarch         5MB\n",
            "  \u001b[32m+ jupyterlab_pygments          \u001b[0m      0.3.0  pyhd8ed1ab_0       conda-forge/noarch        19kB\n",
            "  \u001b[32m+ jupyterlab_server            \u001b[0m     2.24.0  pyhd8ed1ab_0       conda-forge/noarch        60kB\n",
            "  \u001b[32m+ jupyterlab_widgets           \u001b[0m      3.0.9  pyhd8ed1ab_0       conda-forge/noarch       187kB\n",
            "  \u001b[32m+ libsodium                    \u001b[0m     1.0.18  h36c2ea0_1         conda-forge/linux-64     375kB\n",
            "  \u001b[32m+ libxslt                      \u001b[0m     1.1.37  h0054252_1         conda-forge/linux-64     254kB\n",
            "  \u001b[32m+ lxml                         \u001b[0m      4.9.3  py310h9b7343a_2    conda-forge/linux-64       1MB\n",
            "  \u001b[32m+ markupsafe                   \u001b[0m      2.1.3  py310h2372a71_1    conda-forge/linux-64      24kB\n",
            "  \u001b[32m+ matplotlib-inline            \u001b[0m      0.1.6  pyhd8ed1ab_0       conda-forge/noarch        12kB\n",
            "  \u001b[32m+ mda-xdrlib                   \u001b[0m      0.2.0  pyhd8ed1ab_0       conda-forge/noarch        16kB\n",
            "  \u001b[32m+ mdtraj                       \u001b[0m      1.9.9  py310h523e8d7_1    conda-forge/linux-64       1MB\n",
            "  \u001b[32m+ mistune                      \u001b[0m      3.0.2  pyhd8ed1ab_0       conda-forge/noarch        66kB\n",
            "  \u001b[32m+ nbclient                     \u001b[0m      0.8.0  pyhd8ed1ab_0       conda-forge/noarch        65kB\n",
            "  \u001b[32m+ nbconvert-core               \u001b[0m     7.12.0  pyhd8ed1ab_0       conda-forge/noarch       188kB\n",
            "  \u001b[32m+ nbformat                     \u001b[0m      5.9.2  pyhd8ed1ab_0       conda-forge/noarch       100kB\n",
            "  \u001b[32m+ nest-asyncio                 \u001b[0m      1.5.8  pyhd8ed1ab_0       conda-forge/noarch        12kB\n",
            "  \u001b[32m+ networkx                     \u001b[0m      3.2.1  pyhd8ed1ab_0       conda-forge/noarch         1MB\n",
            "  \u001b[32m+ nomkl                        \u001b[0m        1.0  h5ca1d4c_0         conda-forge/noarch         4kB\n",
            "  \u001b[32m+ notebook                     \u001b[0m      7.0.6  pyhd8ed1ab_0       conda-forge/noarch         3MB\n",
            "  \u001b[32m+ notebook-shim                \u001b[0m      0.2.3  pyhd8ed1ab_0       conda-forge/noarch        17kB\n",
            "  \u001b[32m+ numexpr                      \u001b[0m      2.8.7  py310hc2d3c2e_104  conda-forge/linux-64     133kB\n",
            "  \u001b[32m+ ocl-icd                      \u001b[0m      2.3.1  h7f98852_0         conda-forge/linux-64     121kB\n",
            "  \u001b[32m+ ocl-icd-system               \u001b[0m      1.0.0  1                  conda-forge/linux-64       4kB\n",
            "  \u001b[32m+ openff-amber-ff-ports        \u001b[0m      0.0.4  pyhca7485f_0       conda-forge/noarch       186kB\n",
            "  \u001b[32m+ openff-forcefields           \u001b[0m  2023.11.0  pyhca7485f_0       conda-forge/noarch        83kB\n",
            "  \u001b[32m+ openff-interchange           \u001b[0m     0.3.18  pyhd8ed1ab_0       conda-forge/noarch         7kB\n",
            "  \u001b[32m+ openff-interchange-base      \u001b[0m     0.3.18  pyhd8ed1ab_0       conda-forge/noarch       630kB\n",
            "  \u001b[32m+ openff-models                \u001b[0m      0.1.1  pyhca7485f_0       conda-forge/noarch        15kB\n",
            "  \u001b[32m+ openff-toolkit               \u001b[0m     0.14.5  pyhd8ed1ab_1       conda-forge/noarch         8kB\n",
            "  \u001b[32m+ openff-toolkit-base          \u001b[0m     0.14.5  pyhd8ed1ab_1       conda-forge/noarch         8MB\n",
            "  \u001b[32m+ openff-units                 \u001b[0m      0.2.1  pyh1a96a4e_0       conda-forge/noarch        22kB\n",
            "  \u001b[32m+ openff-utilities             \u001b[0m     0.1.11  pyhd8ed1ab_0       conda-forge/noarch        15kB\n",
            "  \u001b[32m+ openmm                       \u001b[0m      8.1.0  py310h52c1345_1    conda-forge/linux-64      12MB\n",
            "  \u001b[32m+ openmmforcefields            \u001b[0m     0.11.2  pyhd8ed1ab_1       conda-forge/noarch         3MB\n",
            "  \u001b[32m+ overrides                    \u001b[0m      7.4.0  pyhd8ed1ab_0       conda-forge/noarch        30kB\n",
            "  \u001b[32m+ pandocfilters                \u001b[0m      1.5.0  pyhd8ed1ab_0       conda-forge/noarch        12kB\n",
            "  \u001b[32m+ panedr                       \u001b[0m      0.7.2  pyhd8ed1ab_0       conda-forge/noarch        29kB\n",
            "  \u001b[32m+ parso                        \u001b[0m      0.8.3  pyhd8ed1ab_0       conda-forge/noarch        71kB\n",
            "  \u001b[32m+ pbr                          \u001b[0m      6.0.0  pyhd8ed1ab_0       conda-forge/noarch        73kB\n",
            "  \u001b[32m+ pexpect                      \u001b[0m      4.8.0  pyh1a96a4e_2       conda-forge/noarch        49kB\n",
            "  \u001b[32m+ pickleshare                  \u001b[0m      0.7.5  py_1003            conda-forge/noarch         9kB\n",
            "  \u001b[32m+ pint                         \u001b[0m       0.21  pyhd8ed1ab_0       conda-forge/noarch       224kB\n",
            "  \u001b[32m+ pkgutil-resolve-name         \u001b[0m     1.3.10  pyhd8ed1ab_1       conda-forge/noarch        11kB\n",
            "  \u001b[32m+ platformdirs                 \u001b[0m      4.1.0  pyhd8ed1ab_0       conda-forge/noarch        20kB\n",
            "  \u001b[32m+ prometheus_client            \u001b[0m     0.19.0  pyhd8ed1ab_0       conda-forge/noarch        48kB\n",
            "  \u001b[32m+ prompt-toolkit               \u001b[0m     3.0.41  pyha770c72_0       conda-forge/noarch       270kB\n",
            "  \u001b[32m+ psutil                       \u001b[0m      5.9.5  py310h2372a71_1    conda-forge/linux-64     361kB\n",
            "  \u001b[32m+ ptyprocess                   \u001b[0m      0.7.0  pyhd3deb0d_0       conda-forge/noarch        17kB\n",
            "  \u001b[32m+ pure_eval                    \u001b[0m      0.2.2  pyhd8ed1ab_0       conda-forge/noarch        15kB\n",
            "  \u001b[32m+ py-cpuinfo                   \u001b[0m      9.0.0  pyhd8ed1ab_0       conda-forge/noarch        25kB\n",
            "  \u001b[32m+ pydantic                     \u001b[0m      2.5.2  pyhd8ed1ab_0       conda-forge/noarch       262kB\n",
            "  \u001b[32m+ pydantic-core                \u001b[0m     2.14.5  py310hcb5633a_0    conda-forge/linux-64       2MB\n",
            "  \u001b[32m+ pyedr                        \u001b[0m      0.7.2  pyhd8ed1ab_0       conda-forge/noarch       264kB\n",
            "  \u001b[32m+ pygments                     \u001b[0m     2.17.2  pyhd8ed1ab_0       conda-forge/noarch       860kB\n",
            "  \u001b[32m+ pytables                     \u001b[0m      3.8.0  py310hde6a235_1    conda-forge/linux-64       2MB\n",
            "  \u001b[32m+ python-constraint            \u001b[0m      1.4.0  py_0               conda-forge/noarch        21kB\n",
            "  \u001b[32m+ python-fastjsonschema        \u001b[0m     2.19.0  pyhd8ed1ab_0       conda-forge/noarch       226kB\n",
            "  \u001b[32m+ python-json-logger           \u001b[0m      2.0.7  pyhd8ed1ab_0       conda-forge/noarch        13kB\n",
            "  \u001b[32m+ pyyaml                       \u001b[0m      6.0.1  py310h2372a71_1    conda-forge/linux-64     171kB\n",
            "  \u001b[32m+ pyzmq                        \u001b[0m     25.1.2  py310h795f18f_0    conda-forge/linux-64     457kB\n",
            "  \u001b[32m+ referencing                  \u001b[0m     0.32.0  pyhd8ed1ab_0       conda-forge/noarch        39kB\n",
            "  \u001b[32m+ rfc3339-validator            \u001b[0m      0.1.4  pyhd8ed1ab_0       conda-forge/noarch         8kB\n",
            "  \u001b[32m+ rfc3986-validator            \u001b[0m      0.1.1  pyh9f0ad1d_0       conda-forge/noarch         8kB\n",
            "  \u001b[32m+ rpds-py                      \u001b[0m     0.13.2  py310hcb5633a_0    conda-forge/linux-64     990kB\n",
            "  \u001b[32m+ send2trash                   \u001b[0m      1.8.2  pyh41d4057_0       conda-forge/noarch        23kB\n",
            "  \u001b[32m+ smirnoff99frosst             \u001b[0m      1.1.0  pyh44b312d_0       conda-forge/noarch        35kB\n",
            "  \u001b[32m+ sniffio                      \u001b[0m      1.3.0  pyhd8ed1ab_0       conda-forge/noarch        14kB\n",
            "  \u001b[32m+ soupsieve                    \u001b[0m        2.5  pyhd8ed1ab_1       conda-forge/noarch        37kB\n",
            "  \u001b[32m+ stack_data                   \u001b[0m      0.6.2  pyhd8ed1ab_0       conda-forge/noarch        26kB\n",
            "  \u001b[32m+ terminado                    \u001b[0m     0.18.0  pyh0d859eb_0       conda-forge/noarch        22kB\n",
            "  \u001b[32m+ tinycss2                     \u001b[0m      1.2.1  pyhd8ed1ab_0       conda-forge/noarch        23kB\n",
            "  \u001b[32m+ tinydb                       \u001b[0m      4.8.0  pyhd8ed1ab_0       conda-forge/noarch        28kB\n",
            "  \u001b[32m+ tomli                        \u001b[0m      2.0.1  pyhd8ed1ab_0       conda-forge/noarch        16kB\n",
            "  \u001b[32m+ tornado                      \u001b[0m      6.3.3  py310h2372a71_1    conda-forge/linux-64     642kB\n",
            "  \u001b[32m+ traitlets                    \u001b[0m     5.14.0  pyhd8ed1ab_0       conda-forge/noarch       110kB\n",
            "  \u001b[32m+ types-python-dateutil        \u001b[0m  2.8.19.14  pyhd8ed1ab_0       conda-forge/noarch        21kB\n",
            "  \u001b[32m+ typing_utils                 \u001b[0m      0.1.0  pyhd8ed1ab_0       conda-forge/noarch        14kB\n",
            "  \u001b[32m+ uri-template                 \u001b[0m      1.3.0  pyhd8ed1ab_0       conda-forge/noarch        24kB\n",
            "  \u001b[32m+ validators                   \u001b[0m     0.22.0  pyhd8ed1ab_0       conda-forge/noarch        25kB\n",
            "  \u001b[32m+ wcwidth                      \u001b[0m     0.2.12  pyhd8ed1ab_0       conda-forge/noarch        32kB\n",
            "  \u001b[32m+ webcolors                    \u001b[0m       1.13  pyhd8ed1ab_0       conda-forge/noarch        18kB\n",
            "  \u001b[32m+ webencodings                 \u001b[0m      0.5.1  pyhd8ed1ab_2       conda-forge/noarch        16kB\n",
            "  \u001b[32m+ websocket-client             \u001b[0m      1.7.0  pyhd8ed1ab_0       conda-forge/noarch        47kB\n",
            "  \u001b[32m+ widgetsnbextension           \u001b[0m      4.0.9  pyhd8ed1ab_0       conda-forge/noarch       886kB\n",
            "  \u001b[32m+ xmltodict                    \u001b[0m     0.13.0  pyhd8ed1ab_0       conda-forge/noarch        14kB\n",
            "  \u001b[32m+ yaml                         \u001b[0m      0.2.5  h7f98852_2         conda-forge/linux-64      89kB\n",
            "  \u001b[32m+ zeromq                       \u001b[0m      4.3.5  h59595ed_0         conda-forge/linux-64     343kB\n",
            "  \u001b[32m+ zipp                         \u001b[0m     3.17.0  pyhd8ed1ab_0       conda-forge/noarch        19kB\n",
            "  \u001b[32m+ zlib-ng                      \u001b[0m      2.0.7  h0b41bf4_0         conda-forge/linux-64      95kB\n",
            "\n",
            "  Summary:\n",
            "\n",
            "  Install: 133 packages\n",
            "\n",
            "  Total download: 61MB\n",
            "\n",
            "─────────────────────────────────────────────────────────────────────────────────────────────────\n",
            "\n",
            "\n",
            "\u001b[?25l\u001b[2K\u001b[0G[+] 0.0s\n",
            "Downloading        0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 0.1s\n",
            "Downloading  (5)   0%\n",
            "Extracting         0%\u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gyaml                                                89.1kB @ 751.5kB/s  0.1s\n",
            "libxslt                                            254.1kB @   2.0MB/s  0.1s\n",
            "tornado                                            641.6kB @   4.9MB/s  0.1s\n",
            "ocl-icd                                            121.5kB @ 795.3kB/s  0.0s\n",
            "pydantic-core                                        1.6MB @  10.4MB/s  0.2s\n",
            "rpds-py                                            989.9kB @   6.4MB/s  0.2s\n",
            "zeromq                                             343.5kB @   2.1MB/s  0.0s\n",
            "pyyaml                                             170.6kB @ 971.6kB/s  0.0s\n",
            "smirnoff99frosst                                    35.2kB @ 183.1kB/s  0.0s\n",
            "openff-amber-ff-ports                              186.2kB @ 942.9kB/s  0.0s\n",
            "[+] 0.2s\n",
            "Downloading  (5)   8%\n",
            "Extracting   (8)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gxmltodict                                           13.6kB @  65.4kB/s  0.0s\n",
            "networkx                                             1.1MB @   5.4MB/s  0.1s\n",
            "rfc3339-validator                                    8.1kB @  35.8kB/s  0.0s\n",
            "json5                                               25.0kB @ 107.4kB/s  0.0s\n",
            "widgetsnbextension                                 886.0kB @   3.8MB/s  0.1s\n",
            "tomli                                               15.9kB @  64.8kB/s  0.0s\n",
            "typing_utils                                        13.8kB @  55.6kB/s  0.0s\n",
            "webcolors                                           18.2kB @  69.8kB/s  0.0s\n",
            "exceptiongroup                                      20.5kB @  75.4kB/s  0.0s\n",
            "pickleshare                                          9.3kB @  33.9kB/s  0.0s\n",
            "zipp                                                19.0kB @  68.3kB/s  0.0s\n",
            "astunparse                                          15.5kB @  54.7kB/s  0.0s\n",
            "asttokens                                           28.9kB @  98.2kB/s  0.0s\n",
            "[+] 0.3s\n",
            "Downloading  (5)  11%\n",
            "Extracting  (22)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gpandocfilters                                       11.6kB @  37.4kB/s  0.0s\n",
            "pbr                                                 73.1kB @ 233.8kB/s  0.0s\n",
            "python-fastjsonschema                              225.9kB @ 720.3kB/s  0.0s\n",
            "soupsieve                                           36.8kB @ 115.3kB/s  0.0s\n",
            "py-cpuinfo                                          24.9kB @  75.9kB/s  0.0s\n",
            "matplotlib-inline                                   12.3kB @  35.9kB/s  0.0s\n",
            "importlib_resources                                 30.0kB @  86.7kB/s  0.0s\n",
            "cached-property                                      4.1kB @  11.8kB/s  0.0s\n",
            "referencing                                         38.9kB @ 109.2kB/s  0.0s\n",
            "stack_data                                          26.2kB @  71.8kB/s  0.0s\n",
            "beautifulsoup4                                     115.0kB @ 302.7kB/s  0.0s\n",
            "prompt-toolkit                                     270.0kB @ 702.9kB/s  0.0s\n",
            "openff-utilities                                    15.1kB @  38.4kB/s  0.0s\n",
            "jupyter_server_terminals                            19.0kB @  48.2kB/s  0.0s\n",
            "[+] 0.4s\n",
            "Downloading  (5)  13%\n",
            "Extracting  (36)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gisoduration                                         17.2kB @  42.9kB/s  0.0s\n",
            "ipywidgets                                         114.2kB @ 271.2kB/s  0.0s\n",
            "jupyter_core                                        79.3kB @ 185.7kB/s  0.0s\n",
            "numexpr                                            132.7kB @ 306.3kB/s  0.0s\n",
            "nbclient                                            64.9kB @ 149.6kB/s  0.0s\n",
            "notebook-shim                                       16.8kB @  35.4kB/s  0.0s\n",
            "openff-interchange                                   7.1kB @  14.9kB/s  0.0s\n",
            "openff-toolkit-base                                  8.0MB @  16.5MB/s  0.1s\n",
            "jupyter_server                                     320.9kB @ 658.6kB/s  0.1s\n",
            "[+] 0.5s\n",
            "Downloading  (5)  27%\n",
            "Extracting  (44)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gopenff-toolkit                                       8.3kB @  16.7kB/s  0.1s\n",
            "zlib-ng                                             94.6kB @ 185.2kB/s  0.0s\n",
            "markupsafe                                          24.1kB @  47.0kB/s  0.0s\n",
            "pint                                               224.0kB @ 424.4kB/s  0.0s\n",
            "cachetools                                          14.7kB @  27.5kB/s  0.0s\n",
            "jupyterlab_widgets                                 186.8kB @ 336.0kB/s  0.0s\n",
            "rfc3986-validator                                    7.8kB @  14.1kB/s  0.0s\n",
            "async-lru                                           15.3kB @  27.6kB/s  0.0s\n",
            "python-json-logger                                  13.4kB @  23.0kB/s  0.0s\n",
            "pkgutil-resolve-name                                10.8kB @  18.1kB/s  0.0s\n",
            "attrs                                               55.0kB @  92.5kB/s  0.0s\n",
            "decorator                                           12.1kB @  20.3kB/s  0.0s\n",
            "[+] 0.6s\n",
            "Downloading  (5)  42%\n",
            "Extracting  (53)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gexecuting                                           27.7kB @  44.8kB/s  0.0s\n",
            "openmm                                              11.5MB @  18.6MB/s  0.1s\n",
            "wcwidth                                             32.4kB @  51.8kB/s  0.0s\n",
            "defusedxml                                          24.1kB @  38.0kB/s  0.0s\n",
            "annotated-types                                     17.0kB @  26.8kB/s  0.0s\n",
            "comm                                                11.7kB @  18.0kB/s  0.0s\n",
            "jedi                                               841.3kB @   1.3MB/s  0.0s\n",
            "pexpect                                             48.8kB @  74.1kB/s  0.0s\n",
            "arrow                                              100.1kB @ 149.7kB/s  0.0s\n",
            "pydantic                                           262.0kB @ 391.0kB/s  0.0s\n",
            "fqdn                                                14.4kB @  21.2kB/s  0.0s\n",
            "jsonschema                                          71.9kB @ 104.4kB/s  0.0s\n",
            "openff-models                                       15.0kB @  21.7kB/s  0.0s\n",
            "[+] 0.7s\n",
            "Downloading  (5)  49%\n",
            "Extracting  (68)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gjupyter_client                                     105.8kB @ 151.2kB/s  0.0s\n",
            "jupyter-lsp                                         52.8kB @  74.2kB/s  0.0s\n",
            "pytables                                             2.0MB @   2.6MB/s  0.1s\n",
            "debugpy                                              2.4MB @   3.2MB/s  0.1s\n",
            "lxml                                                 1.4MB @   1.8MB/s  0.1s\n",
            "pyzmq                                              457.0kB @ 596.0kB/s  0.1s\n",
            "notebook                                             3.1MB @   4.0MB/s  0.1s\n",
            "[+] 0.8s\n",
            "Downloading  (5)  65%\n",
            "Extracting  (76)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gmda-xdrlib                                          16.4kB @  20.4kB/s  0.0s\n",
            "python-constraint                                   21.3kB @  26.6kB/s  0.0s\n",
            "openff-forcefields                                  82.7kB @ 103.0kB/s  0.0s\n",
            "bson                                                13.9kB @  17.2kB/s  0.0s\n",
            "uri-template                                        24.0kB @  29.6kB/s  0.0s\n",
            "webencodings                                        15.6kB @  18.8kB/s  0.0s\n",
            "platformdirs                                        20.1kB @  24.1kB/s  0.0s\n",
            "entrypoints                                          9.2kB @  11.0kB/s  0.0s\n",
            "importlib-metadata                                  26.1kB @  31.0kB/s  0.0s\n",
            "jinja2                                             101.4kB @ 118.2kB/s  0.1s\n",
            "pyedr                                              263.9kB @ 305.3kB/s  0.0s\n",
            "jsonschema-specifications                           15.7kB @  18.1kB/s  0.0s\n",
            "ipython                                            591.0kB @ 679.9kB/s  0.0s\n",
            "jupyter_events                                      21.4kB @  24.4kB/s  0.0s\n",
            "jupyterlab_server                                   60.1kB @  67.2kB/s  0.0s\n",
            "[+] 0.9s\n",
            "Downloading  (5)  67%\n",
            "Extracting  (89)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gc-blosc2                                           332.6kB @ 365.7kB/s  0.0s\n",
            "nbformat                                           100.4kB @ 110.7kB/s  0.1s\n",
            "traitlets                                          109.9kB @ 117.3kB/s  0.1s\n",
            "jupyterlab                                           5.3MB @   5.6MB/s  0.1s\n",
            "parso                                               71.0kB @  74.8kB/s  0.0s\n",
            "validators                                          25.2kB @  26.4kB/s  0.1s\n",
            "nest-asyncio                                        11.6kB @  12.2kB/s  0.0s\n",
            "pure_eval                                           14.6kB @  15.1kB/s  0.0s\n",
            "tinycss2                                            23.2kB @  23.8kB/s  0.0s\n",
            "types-python-dateutil                               21.5kB @  21.9kB/s  0.0s\n",
            "nomkl                                                3.8kB @   3.9kB/s  0.0s\n",
            "panedr                                              29.4kB @  29.7kB/s  0.0s\n",
            "[+] 1.0s\n",
            "Downloading  (5)   77%\n",
            "Extracting  (101)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gnbconvert-core                                     188.1kB @ 186.1kB/s  0.0s\n",
            "argon2-cffi-bindings                                34.4kB @  33.8kB/s  0.0s\n",
            "prometheus_client                                   48.5kB @  47.3kB/s  0.0s\n",
            "openff-interchange-base                            630.3kB @ 612.5kB/s  0.1s\n",
            "tinydb                                              27.9kB @  26.8kB/s  0.1s\n",
            "sniffio                                             14.4kB @  13.8kB/s  0.0s\n",
            "mistune                                             66.0kB @  62.8kB/s  0.0s\n",
            "jupyterlab_pygments                                 18.7kB @  17.6kB/s  0.0s\n",
            "bleach                                             131.2kB @ 123.6kB/s  0.0s\n",
            "jsonschema-with-format-nongpl                        7.3kB @   6.8kB/s  0.0s\n",
            "ocl-icd-system                                       4.3kB @   3.9kB/s  0.0s\n",
            "websocket-client                                    46.6kB @  42.7kB/s  0.0s\n",
            "ptyprocess                                          16.5kB @  15.1kB/s  0.0s\n",
            "anyio                                              100.2kB @  91.5kB/s  0.0s\n",
            "[+] 1.1s\n",
            "Downloading  (5)   79%\n",
            "Extracting  (113)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gopenff-units                                        21.9kB @  19.7kB/s  0.0s\n",
            "psutil                                             361.3kB @ 320.7kB/s  0.0s\n",
            "argon2-cffi                                         18.6kB @  16.4kB/s  0.0s\n",
            "importlib_metadata                                   9.5kB @   8.2kB/s  0.0s\n",
            "libsodium                                          375.0kB @ 321.5kB/s  0.0s\n",
            "babel                                                6.9MB @   5.9MB/s  0.1s\n",
            "cached_property                                     11.1kB @   9.4kB/s  0.0s\n",
            "[+] 1.2s\n",
            "Downloading  (6)   95%\n",
            "Extracting  (121)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0Gsend2trash                                          22.8kB @  18.9kB/s  0.0s\n",
            "terminado                                           22.4kB @  18.5kB/s  0.0s\n",
            "mdtraj                                               1.4MB @   1.2MB/s  0.1s\n",
            "ipykernel                                          116.2kB @  95.8kB/s  0.0s\n",
            "openmmforcefields                                    2.8MB @   2.3MB/s  0.2s\n",
            "overrides                                           30.0kB @  24.2kB/s  0.0s\n",
            "pygments                                           860.4kB @ 693.0kB/s  0.0s\n",
            "[+] 1.3s\n",
            "Downloading       100%\n",
            "Extracting  (127)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.4s\n",
            "Downloading       100%\n",
            "Extracting  (127)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.5s\n",
            "Downloading       100%\n",
            "Extracting  (127)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.6s\n",
            "Downloading       100%\n",
            "Extracting  (125)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.7s\n",
            "Downloading       100%\n",
            "Extracting  (125)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.8s\n",
            "Downloading       100%\n",
            "Extracting  (125)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 1.9s\n",
            "Downloading       100%\n",
            "Extracting  (123)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.0s\n",
            "Downloading       100%\n",
            "Extracting  (123)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.1s\n",
            "Downloading       100%\n",
            "Extracting  (121)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.2s\n",
            "Downloading       100%\n",
            "Extracting  (121)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.3s\n",
            "Downloading       100%\n",
            "Extracting  (120)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.4s\n",
            "Downloading       100%\n",
            "Extracting  (119)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.5s\n",
            "Downloading       100%\n",
            "Extracting  (119)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.6s\n",
            "Downloading       100%\n",
            "Extracting  (117)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.7s\n",
            "Downloading       100%\n",
            "Extracting  (117)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.8s\n",
            "Downloading       100%\n",
            "Extracting  (117)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 2.9s\n",
            "Downloading       100%\n",
            "Extracting  (115)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.0s\n",
            "Downloading       100%\n",
            "Extracting  (115)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.1s\n",
            "Downloading       100%\n",
            "Extracting  (114)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.2s\n",
            "Downloading       100%\n",
            "Extracting  (113)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.3s\n",
            "Downloading       100%\n",
            "Extracting  (113)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.4s\n",
            "Downloading       100%\n",
            "Extracting  (111)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.5s\n",
            "Downloading       100%\n",
            "Extracting  (111)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.6s\n",
            "Downloading       100%\n",
            "Extracting  (110)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.7s\n",
            "Downloading       100%\n",
            "Extracting  (109)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.8s\n",
            "Downloading       100%\n",
            "Extracting  (109)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 3.9s\n",
            "Downloading       100%\n",
            "Extracting  (108)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.0s\n",
            "Downloading       100%\n",
            "Extracting  (108)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.1s\n",
            "Downloading       100%\n",
            "Extracting  (107)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.2s\n",
            "Downloading       100%\n",
            "Extracting  (107)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.3s\n",
            "Downloading       100%\n",
            "Extracting  (106)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.4s\n",
            "Downloading       100%\n",
            "Extracting  (105)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.5s\n",
            "Downloading       100%\n",
            "Extracting  (105)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.6s\n",
            "Downloading       100%\n",
            "Extracting  (105)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.7s\n",
            "Downloading       100%\n",
            "Extracting  (105)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.8s\n",
            "Downloading       100%\n",
            "Extracting  (105)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 4.9s\n",
            "Downloading       100%\n",
            "Extracting  (103)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.0s\n",
            "Downloading       100%\n",
            "Extracting  (103)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.1s\n",
            "Downloading       100%\n",
            "Extracting  (103)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.2s\n",
            "Downloading       100%\n",
            "Extracting  (103)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.3s\n",
            "Downloading       100%\n",
            "Extracting  (102)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.4s\n",
            "Downloading       100%\n",
            "Extracting  (102)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.5s\n",
            "Downloading       100%\n",
            "Extracting  (102)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.6s\n",
            "Downloading       100%\n",
            "Extracting  (101)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.7s\n",
            "Downloading       100%\n",
            "Extracting  (100)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.8s\n",
            "Downloading       100%\n",
            "Extracting  (100)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 5.9s\n",
            "Downloading       100%\n",
            "Extracting  (100)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.0s\n",
            "Downloading       100%\n",
            "Extracting  (100)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.1s\n",
            "Downloading      100%\n",
            "Extracting  (99)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.2s\n",
            "Downloading      100%\n",
            "Extracting  (98)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.3s\n",
            "Downloading      100%\n",
            "Extracting  (98)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.4s\n",
            "Downloading      100%\n",
            "Extracting  (98)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.5s\n",
            "Downloading      100%\n",
            "Extracting  (97)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.6s\n",
            "Downloading      100%\n",
            "Extracting  (97)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.7s\n",
            "Downloading      100%\n",
            "Extracting  (96)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.8s\n",
            "Downloading      100%\n",
            "Extracting  (96)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 6.9s\n",
            "Downloading      100%\n",
            "Extracting  (96)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.0s\n",
            "Downloading      100%\n",
            "Extracting  (95)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.1s\n",
            "Downloading      100%\n",
            "Extracting  (94)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.2s\n",
            "Downloading      100%\n",
            "Extracting  (94)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.3s\n",
            "Downloading      100%\n",
            "Extracting  (94)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.4s\n",
            "Downloading      100%\n",
            "Extracting  (94)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.5s\n",
            "Downloading      100%\n",
            "Extracting  (93)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.6s\n",
            "Downloading      100%\n",
            "Extracting  (92)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.7s\n",
            "Downloading      100%\n",
            "Extracting  (92)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.8s\n",
            "Downloading      100%\n",
            "Extracting  (92)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 7.9s\n",
            "Downloading      100%\n",
            "Extracting  (91)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.0s\n",
            "Downloading      100%\n",
            "Extracting  (90)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.1s\n",
            "Downloading      100%\n",
            "Extracting  (90)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.2s\n",
            "Downloading      100%\n",
            "Extracting  (90)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.3s\n",
            "Downloading      100%\n",
            "Extracting  (90)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.4s\n",
            "Downloading      100%\n",
            "Extracting  (90)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.5s\n",
            "Downloading      100%\n",
            "Extracting  (89)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.6s\n",
            "Downloading      100%\n",
            "Extracting  (89)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.7s\n",
            "Downloading      100%\n",
            "Extracting  (89)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.8s\n",
            "Downloading      100%\n",
            "Extracting  (89)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 8.9s\n",
            "Downloading      100%\n",
            "Extracting  (88)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.0s\n",
            "Downloading      100%\n",
            "Extracting  (88)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.1s\n",
            "Downloading      100%\n",
            "Extracting  (87)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.2s\n",
            "Downloading      100%\n",
            "Extracting  (87)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.3s\n",
            "Downloading      100%\n",
            "Extracting  (87)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.4s\n",
            "Downloading      100%\n",
            "Extracting  (85)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.5s\n",
            "Downloading      100%\n",
            "Extracting  (85)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.6s\n",
            "Downloading      100%\n",
            "Extracting  (85)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.7s\n",
            "Downloading      100%\n",
            "Extracting  (84)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.8s\n",
            "Downloading      100%\n",
            "Extracting  (84)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 9.9s\n",
            "Downloading      100%\n",
            "Extracting  (84)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.0s\n",
            "Downloading      100%\n",
            "Extracting  (84)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.1s\n",
            "Downloading      100%\n",
            "Extracting  (83)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.2s\n",
            "Downloading      100%\n",
            "Extracting  (83)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.3s\n",
            "Downloading      100%\n",
            "Extracting  (83)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.4s\n",
            "Downloading      100%\n",
            "Extracting  (83)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.5s\n",
            "Downloading      100%\n",
            "Extracting  (82)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.6s\n",
            "Downloading      100%\n",
            "Extracting  (82)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.7s\n",
            "Downloading      100%\n",
            "Extracting  (81)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.8s\n",
            "Downloading      100%\n",
            "Extracting  (81)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 10.9s\n",
            "Downloading      100%\n",
            "Extracting  (81)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.0s\n",
            "Downloading      100%\n",
            "Extracting  (81)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.1s\n",
            "Downloading      100%\n",
            "Extracting  (81)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.2s\n",
            "Downloading      100%\n",
            "Extracting  (79)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.3s\n",
            "Downloading      100%\n",
            "Extracting  (79)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.4s\n",
            "Downloading      100%\n",
            "Extracting  (78)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.5s\n",
            "Downloading      100%\n",
            "Extracting  (77)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.6s\n",
            "Downloading      100%\n",
            "Extracting  (77)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.7s\n",
            "Downloading      100%\n",
            "Extracting  (75)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.8s\n",
            "Downloading      100%\n",
            "Extracting  (75)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 11.9s\n",
            "Downloading      100%\n",
            "Extracting  (74)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.0s\n",
            "Downloading      100%\n",
            "Extracting  (73)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.1s\n",
            "Downloading      100%\n",
            "Extracting  (73)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.2s\n",
            "Downloading      100%\n",
            "Extracting  (71)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.3s\n",
            "Downloading      100%\n",
            "Extracting  (71)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.4s\n",
            "Downloading      100%\n",
            "Extracting  (71)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.5s\n",
            "Downloading      100%\n",
            "Extracting  (69)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.6s\n",
            "Downloading      100%\n",
            "Extracting  (69)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.7s\n",
            "Downloading      100%\n",
            "Extracting  (67)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.8s\n",
            "Downloading      100%\n",
            "Extracting  (67)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 12.9s\n",
            "Downloading      100%\n",
            "Extracting  (67)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.0s\n",
            "Downloading      100%\n",
            "Extracting  (65)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.1s\n",
            "Downloading      100%\n",
            "Extracting  (65)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.2s\n",
            "Downloading      100%\n",
            "Extracting  (64)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.3s\n",
            "Downloading      100%\n",
            "Extracting  (63)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.4s\n",
            "Downloading      100%\n",
            "Extracting  (63)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.5s\n",
            "Downloading      100%\n",
            "Extracting  (62)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.6s\n",
            "Downloading      100%\n",
            "Extracting  (61)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.7s\n",
            "Downloading      100%\n",
            "Extracting  (60)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.8s\n",
            "Downloading      100%\n",
            "Extracting  (60)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 13.9s\n",
            "Downloading      100%\n",
            "Extracting  (59)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.0s\n",
            "Downloading      100%\n",
            "Extracting  (58)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.1s\n",
            "Downloading      100%\n",
            "Extracting  (58)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.2s\n",
            "Downloading      100%\n",
            "Extracting  (56)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.3s\n",
            "Downloading      100%\n",
            "Extracting  (56)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.4s\n",
            "Downloading      100%\n",
            "Extracting  (55)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.5s\n",
            "Downloading      100%\n",
            "Extracting  (54)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.6s\n",
            "Downloading      100%\n",
            "Extracting  (53)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.7s\n",
            "Downloading      100%\n",
            "Extracting  (52)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.8s\n",
            "Downloading      100%\n",
            "Extracting  (52)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 14.9s\n",
            "Downloading      100%\n",
            "Extracting  (51)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.0s\n",
            "Downloading      100%\n",
            "Extracting  (50)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.1s\n",
            "Downloading      100%\n",
            "Extracting  (50)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.2s\n",
            "Downloading      100%\n",
            "Extracting  (50)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.3s\n",
            "Downloading      100%\n",
            "Extracting  (49)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.4s\n",
            "Downloading      100%\n",
            "Extracting  (48)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.5s\n",
            "Downloading      100%\n",
            "Extracting  (47)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.6s\n",
            "Downloading      100%\n",
            "Extracting  (46)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.7s\n",
            "Downloading      100%\n",
            "Extracting  (46)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.8s\n",
            "Downloading      100%\n",
            "Extracting  (45)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 15.9s\n",
            "Downloading      100%\n",
            "Extracting  (45)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.0s\n",
            "Downloading      100%\n",
            "Extracting  (44)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.1s\n",
            "Downloading      100%\n",
            "Extracting  (43)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.2s\n",
            "Downloading      100%\n",
            "Extracting  (42)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.3s\n",
            "Downloading      100%\n",
            "Extracting  (41)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.4s\n",
            "Downloading      100%\n",
            "Extracting  (41)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.5s\n",
            "Downloading      100%\n",
            "Extracting  (40)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.6s\n",
            "Downloading      100%\n",
            "Extracting  (39)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.7s\n",
            "Downloading      100%\n",
            "Extracting  (38)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.8s\n",
            "Downloading      100%\n",
            "Extracting  (37)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 16.9s\n",
            "Downloading      100%\n",
            "Extracting  (37)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.0s\n",
            "Downloading      100%\n",
            "Extracting  (36)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.1s\n",
            "Downloading      100%\n",
            "Extracting  (35)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.2s\n",
            "Downloading      100%\n",
            "Extracting  (34)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.3s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.4s\n",
            "Downloading      100%\n",
            "Extracting  (33)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.5s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.6s\n",
            "Downloading      100%\n",
            "Extracting  (31)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.7s\n",
            "Downloading      100%\n",
            "Extracting  (30)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.8s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 17.9s\n",
            "Downloading      100%\n",
            "Extracting  (29)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.0s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.1s\n",
            "Downloading      100%\n",
            "Extracting  (27)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.2s\n",
            "Downloading      100%\n",
            "Extracting  (26)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.3s\n",
            "Downloading      100%\n",
            "Extracting  (25)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.4s\n",
            "Downloading      100%\n",
            "Extracting  (25)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.5s\n",
            "Downloading      100%\n",
            "Extracting  (23)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.6s\n",
            "Downloading      100%\n",
            "Extracting  (23)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.7s\n",
            "Downloading      100%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.8s\n",
            "Downloading      100%\n",
            "Extracting  (21)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 18.9s\n",
            "Downloading      100%\n",
            "Extracting  (20)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.0s\n",
            "Downloading      100%\n",
            "Extracting  (19)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.1s\n",
            "Downloading      100%\n",
            "Extracting  (19)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.2s\n",
            "Downloading      100%\n",
            "Extracting  (17)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.3s\n",
            "Downloading      100%\n",
            "Extracting  (17)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.4s\n",
            "Downloading      100%\n",
            "Extracting  (16)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.5s\n",
            "Downloading      100%\n",
            "Extracting  (15)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.6s\n",
            "Downloading      100%\n",
            "Extracting  (15)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.7s\n",
            "Downloading      100%\n",
            "Extracting  (15)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.8s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 19.9s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.0s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.1s\n",
            "Downloading      100%\n",
            "Extracting  (13)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.2s\n",
            "Downloading      100%\n",
            "Extracting  (12)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.3s\n",
            "Downloading      100%\n",
            "Extracting  (11)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.4s\n",
            "Downloading      100%\n",
            "Extracting  (11)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.5s\n",
            "Downloading      100%\n",
            "Extracting  (11)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.6s\n",
            "Downloading      100%\n",
            "Extracting  (10)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.7s\n",
            "Downloading      100%\n",
            "Extracting  (10)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.8s\n",
            "Downloading      100%\n",
            "Extracting  (10)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 20.9s\n",
            "Downloading      100%\n",
            "Extracting   (9)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.0s\n",
            "Downloading      100%\n",
            "Extracting   (8)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.1s\n",
            "Downloading      100%\n",
            "Extracting   (8)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.2s\n",
            "Downloading      100%\n",
            "Extracting   (8)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.3s\n",
            "Downloading      100%\n",
            "Extracting   (7)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.4s\n",
            "Downloading      100%\n",
            "Extracting   (7)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.5s\n",
            "Downloading      100%\n",
            "Extracting   (6)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.6s\n",
            "Downloading      100%\n",
            "Extracting   (6)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.7s\n",
            "Downloading      100%\n",
            "Extracting   (5)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.8s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 21.9s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.0s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.1s\n",
            "Downloading      100%\n",
            "Extracting   (4)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.2s\n",
            "Downloading      100%\n",
            "Extracting   (3)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.3s\n",
            "Downloading      100%\n",
            "Extracting   (2)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.4s\n",
            "Downloading      100%\n",
            "Extracting   (2)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G[+] 22.5s\n",
            "Downloading      100%\n",
            "Extracting   (2)  ⣾  \u001b[2K\u001b[1A\u001b[2K\u001b[1A\u001b[2K\u001b[0G\u001b[?25h\n",
            "Downloading and Extracting Packages\n",
            "\n",
            "Preparing transaction: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Verifying transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Executing transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "                  __    __    __    __\n",
            "                 /  \\  /  \\  /  \\  /  \\\n",
            "                /    \\/    \\/    \\/    \\\n",
            "███████████████/  /██/  /██/  /██/  /████████████████████████\n",
            "              /  / \\   / \\   / \\   / \\  \\____\n",
            "             /  /   \\_/   \\_/   \\_/   \\    o \\__,\n",
            "            / _/                       \\_____/  `\n",
            "            |/\n",
            "        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗\n",
            "        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗\n",
            "        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║\n",
            "        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║\n",
            "        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║\n",
            "        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝\n",
            "\n",
            "        mamba (1.4.1) supported by @QuantStack\n",
            "\n",
            "        GitHub:  https://github.com/mamba-org/mamba\n",
            "        Twitter: https://twitter.com/QuantStack\n",
            "\n",
            "█████████████████████████████████████████████████████████████\n",
            "\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "Looking for: ['openmm']\n",
            "\n",
            "conda-forge/linux-64                                        Using cache\n",
            "conda-forge/noarch                                          Using cache\n",
            "\n",
            "Pinned packages:\n",
            "  - python 3.10.*\n",
            "  - python 3.10.*\n",
            "  - python_abi 3.10.* *cp310*\n",
            "  - cudatoolkit 11.8.*\n",
            "\n",
            "\n",
            "Transaction\n",
            "\n",
            "  Prefix: /usr/local\n",
            "\n",
            "  All requested packages already installed\n",
            "\n",
            "\u001b[?25l\u001b[2K\u001b[0G\u001b[?25hCollecting prolif==1.1.0\n",
            "  Downloading prolif-1.1.0-py3-none-any.whl (5.1 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m5.1/5.1 MB\u001b[0m \u001b[31m21.2 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hCollecting mdanalysis>=2.2.0\n",
            "  Downloading MDAnalysis-2.6.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (9.4 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m9.4/9.4 MB\u001b[0m \u001b[31m92.2 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: pandas>=1.0.0 in /usr/local/lib/python3.10/site-packages (from prolif==1.1.0) (2.1.4)\n",
            "Requirement already satisfied: numpy>=1.13.3 in /usr/local/lib/python3.10/site-packages (from prolif==1.1.0) (1.26.2)\n",
            "Requirement already satisfied: scipy>=1.3.0 in /usr/local/lib/python3.10/site-packages (from prolif==1.1.0) (1.11.4)\n",
            "Requirement already satisfied: tqdm in /usr/local/lib/python3.10/site-packages (from prolif==1.1.0) (4.65.0)\n",
            "Collecting biopython>=1.80\n",
            "  Downloading biopython-1.81-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (3.1 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m3.1/3.1 MB\u001b[0m \u001b[31m98.7 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hCollecting GridDataFormats>=0.4.0\n",
            "  Downloading GridDataFormats-1.0.2-py3-none-any.whl (2.1 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m2.1/2.1 MB\u001b[0m \u001b[31m96.4 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: matplotlib>=1.5.1 in /usr/local/lib/python3.10/site-packages (from mdanalysis>=2.2.0->prolif==1.1.0) (3.8.0)\n",
            "Requirement already satisfied: packaging in /usr/local/lib/python3.10/site-packages (from mdanalysis>=2.2.0->prolif==1.1.0) (23.2)\n",
            "Requirement already satisfied: networkx>=2.0 in /usr/local/lib/python3.10/site-packages (from mdanalysis>=2.2.0->prolif==1.1.0) (3.2.1)\n",
            "Collecting fasteners\n",
            "  Downloading fasteners-0.19-py3-none-any.whl (18 kB)\n",
            "Requirement already satisfied: joblib>=0.12 in /usr/local/lib/python3.10/site-packages (from mdanalysis>=2.2.0->prolif==1.1.0) (1.3.2)\n",
            "Collecting mmtf-python>=1.0.0\n",
            "  Downloading mmtf_python-1.1.3-py2.py3-none-any.whl (25 kB)\n",
            "Collecting threadpoolctl\n",
            "  Downloading threadpoolctl-3.2.0-py3-none-any.whl (15 kB)\n",
            "Requirement already satisfied: tzdata>=2022.1 in /usr/local/lib/python3.10/site-packages (from pandas>=1.0.0->prolif==1.1.0) (2023.3)\n",
            "Requirement already satisfied: python-dateutil>=2.8.2 in /usr/local/lib/python3.10/site-packages (from pandas>=1.0.0->prolif==1.1.0) (2.8.2)\n",
            "Requirement already satisfied: pytz>=2020.1 in /usr/local/lib/python3.10/site-packages (from pandas>=1.0.0->prolif==1.1.0) (2023.3.post1)\n",
            "Collecting mrcfile\n",
            "  Downloading mrcfile-1.4.3-py2.py3-none-any.whl (43 kB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m43.9/43.9 kB\u001b[0m \u001b[31m6.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: contourpy>=1.0.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (1.2.0)\n",
            "Requirement already satisfied: pillow>=6.2.0 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (10.0.0)\n",
            "Requirement already satisfied: pyparsing>=2.3.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (3.1.1)\n",
            "Requirement already satisfied: kiwisolver>=1.0.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (1.4.5)\n",
            "Requirement already satisfied: fonttools>=4.22.0 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (4.46.0)\n",
            "Requirement already satisfied: cycler>=0.10 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->mdanalysis>=2.2.0->prolif==1.1.0) (0.12.1)\n",
            "Collecting msgpack>=1.0.0\n",
            "  Downloading msgpack-1.0.7-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (530 kB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m530.8/530.8 kB\u001b[0m \u001b[31m51.8 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: six>=1.5 in /usr/local/lib/python3.10/site-packages (from python-dateutil>=2.8.2->pandas>=1.0.0->prolif==1.1.0) (1.16.0)\n",
            "Installing collected packages: threadpoolctl, msgpack, mrcfile, fasteners, biopython, mmtf-python, GridDataFormats, mdanalysis, prolif\n",
            "Successfully installed GridDataFormats-1.0.2 biopython-1.81 fasteners-0.19 mdanalysis-2.6.1 mmtf-python-1.1.3 mrcfile-1.4.3 msgpack-1.0.7 prolif-1.1.0 threadpoolctl-3.2.0\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0m/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "                  __    __    __    __\n",
            "                 /  \\  /  \\  /  \\  /  \\\n",
            "                /    \\/    \\/    \\/    \\\n",
            "███████████████/  /██/  /██/  /██/  /████████████████████████\n",
            "              /  / \\   / \\   / \\   / \\  \\____\n",
            "             /  /   \\_/   \\_/   \\_/   \\    o \\__,\n",
            "            / _/                       \\_____/  `\n",
            "            |/\n",
            "        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗\n",
            "        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗\n",
            "        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║\n",
            "        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║\n",
            "        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║\n",
            "        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝\n",
            "\n",
            "        mamba (1.4.1) supported by @QuantStack\n",
            "\n",
            "        GitHub:  https://github.com/mamba-org/mamba\n",
            "        Twitter: https://twitter.com/QuantStack\n",
            "\n",
            "█████████████████████████████████████████████████████████████\n",
            "\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\n",
            "Looking for: ['parmed']\n",
            "\n",
            "conda-forge/linux-64                                        Using cache\n",
            "conda-forge/noarch                                          Using cache\n",
            "\n",
            "Pinned packages:\n",
            "  - python 3.10.*\n",
            "  - python 3.10.*\n",
            "  - python_abi 3.10.* *cp310*\n",
            "  - cudatoolkit 11.8.*\n",
            "\n",
            "\n",
            "Transaction\n",
            "\n",
            "  Prefix: /usr/local\n",
            "\n",
            "  All requested packages already installed\n",
            "\n",
            "\u001b[?25l\u001b[2K\u001b[0G\u001b[?25hRequirement already satisfied: MDAnalysis in /usr/local/lib/python3.10/site-packages (2.6.1)\n",
            "Requirement already satisfied: biopython>=1.80 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.81)\n",
            "Requirement already satisfied: GridDataFormats>=0.4.0 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.0.2)\n",
            "Requirement already satisfied: matplotlib>=1.5.1 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (3.8.0)\n",
            "Requirement already satisfied: mmtf-python>=1.0.0 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.1.3)\n",
            "Requirement already satisfied: joblib>=0.12 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.3.2)\n",
            "Requirement already satisfied: fasteners in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (0.19)\n",
            "Requirement already satisfied: scipy>=1.5.0 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.11.4)\n",
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            "Requirement already satisfied: tqdm>=4.43.0 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (4.65.0)\n",
            "Requirement already satisfied: packaging in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (23.2)\n",
            "Requirement already satisfied: numpy<2.0,>=1.22.3 in /usr/local/lib/python3.10/site-packages (from MDAnalysis) (1.26.2)\n",
            "Requirement already satisfied: mrcfile in /usr/local/lib/python3.10/site-packages (from GridDataFormats>=0.4.0->MDAnalysis) (1.4.3)\n",
            "Requirement already satisfied: pyparsing>=2.3.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (3.1.1)\n",
            "Requirement already satisfied: kiwisolver>=1.0.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (1.4.5)\n",
            "Requirement already satisfied: fonttools>=4.22.0 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (4.46.0)\n",
            "Requirement already satisfied: contourpy>=1.0.1 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (1.2.0)\n",
            "Requirement already satisfied: cycler>=0.10 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (0.12.1)\n",
            "Requirement already satisfied: python-dateutil>=2.7 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (2.8.2)\n",
            "Requirement already satisfied: pillow>=6.2.0 in /usr/local/lib/python3.10/site-packages (from matplotlib>=1.5.1->MDAnalysis) (10.0.0)\n",
            "Requirement already satisfied: msgpack>=1.0.0 in /usr/local/lib/python3.10/site-packages (from mmtf-python>=1.0.0->MDAnalysis) (1.0.7)\n",
            "Requirement already satisfied: six>=1.5 in /usr/local/lib/python3.10/site-packages (from python-dateutil>=2.7->matplotlib>=1.5.1->MDAnalysis) (1.16.0)\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0mCollecting py3Dmol\n",
            "  Downloading py3Dmol-2.0.4-py2.py3-none-any.whl (12 kB)\n",
            "Installing collected packages: py3Dmol\n",
            "Successfully installed py3Dmol-2.0.4\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0mCollecting meeko\n",
            "  Downloading meeko-0.5.0-py3-none-any.whl (144 kB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m144.4/144.4 kB\u001b[0m \u001b[31m2.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: numpy>=1.18 in /usr/local/lib/python3.10/site-packages (from meeko) (1.26.2)\n",
            "Installing collected packages: meeko\n",
            "Successfully installed meeko-0.5.0\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0mCollecting prody\n",
            "  Downloading ProDy-2.4.1.tar.gz (21.7 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m21.7/21.7 MB\u001b[0m \u001b[31m47.4 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25h  Installing build dependencies ... \u001b[?25l\u001b[?25hdone\n",
            "  Getting requirements to build wheel ... \u001b[?25l\u001b[?25hdone\n",
            "  Preparing metadata (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "Requirement already satisfied: scipy in /usr/local/lib/python3.10/site-packages (from prody) (1.11.4)\n",
            "Requirement already satisfied: setuptools in /usr/local/lib/python3.10/site-packages (from prody) (65.6.3)\n",
            "Requirement already satisfied: pyparsing in /usr/local/lib/python3.10/site-packages (from prody) (3.1.1)\n",
            "Collecting numpy<1.24,>=1.10\n",
            "  Using cached numpy-1.23.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (17.1 MB)\n",
            "Collecting biopython<=1.79\n",
            "  Downloading biopython-1.79-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (2.7 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m2.7/2.7 MB\u001b[0m \u001b[31m103.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hBuilding wheels for collected packages: prody\n",
            "  Building wheel for prody (pyproject.toml) ... \u001b[?25l\u001b[?25hdone\n",
            "  Created wheel for prody: filename=ProDy-2.4.1-cp310-cp310-linux_x86_64.whl size=22151992 sha256=1868d208acb6836685d95aead220e08ed4234a033c96de2755c0f87afeb397a9\n",
            "  Stored in directory: /root/.cache/pip/wheels/00/ec/aa/f2842cee2805f22126b5ed9a11d46984f0c116262ccb54b83e\n",
            "Successfully built prody\n",
            "Installing collected packages: numpy, biopython, prody\n",
            "  Attempting uninstall: numpy\n",
            "    Found existing installation: numpy 1.26.2\n",
            "    Uninstalling numpy-1.26.2:\n",
            "      Successfully uninstalled numpy-1.26.2\n",
            "  Attempting uninstall: biopython\n",
            "    Found existing installation: biopython 1.81\n",
            "    Uninstalling biopython-1.81:\n",
            "      Successfully uninstalled biopython-1.81\n",
            "\u001b[31mERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.\n",
            "mdanalysis 2.6.1 requires biopython>=1.80, but you have biopython 1.79 which is incompatible.\u001b[0m\u001b[31m\n",
            "\u001b[0mSuccessfully installed biopython-1.79 numpy-1.23.5 prody-2.4.1\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0m"
          ]
        },
        {
          "output_type": "display_data",
          "data": {
            "application/vnd.colab-display-data+json": {
              "pip_warning": {
                "packages": [
                  "numpy"
                ]
              }
            }
          },
          "metadata": {}
        }
      ],
      "source": [
        "!mamba install rdkit\n",
        "!mamba install openbabel\n",
        "#!mamba install cudatoolkit=12.1\n",
        "!mamba install openmmforcefields -c conda-forge -y\n",
        "!mamba install openmm\n",
        "!pip install prolif==1.1.0\n",
        "#!mamba install -c conda-forge ambertools -y\n",
        "!mamba install -c conda-forge parmed -y\n",
        "!pip install --upgrade MDAnalysis\n",
        "!pip install py3Dmol\n",
        "!pip install meeko\n",
        "!pip install prody"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "LOqfCOtYHcXy"
      },
      "source": [
        "Installing the rdkit patkage"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 2,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "YDBNN6Ygh8JF",
        "outputId": "ac68ac43-5127-4e04-8cdc-be55bf821cc9"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "2023.09.3\n"
          ]
        }
      ],
      "source": [
        "import os\n",
        "import numpy as np\n",
        "from sklearn.ensemble import RandomForestClassifier\n",
        "from sklearn.model_selection import StratifiedKFold\n",
        "from sklearn.metrics import accuracy_score\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import AllChem\n",
        "from rdkit.Chem import Draw\n",
        "from rdkit.Chem.Draw import IPythonConsole\n",
        "from rdkit.Chem import DataStructs\n",
        "from rdkit.Chem import RDConfig\n",
        "from rdkit.Chem import rdBase\n",
        "import pickle\n",
        "from sklearn.metrics import classification_report, confusion_matrix, accuracy_score\n",
        "print(rdBase.rdkitVersion)"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "wZkSrwMnS-og"
      },
      "source": [
        "## Step 2. Install autodock-gpu"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "yaLvbWwQkPRf",
        "outputId": "17f34746-c0cb-4668-a06d-4095fcbf6f95"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2023-12-08 08:54:30--  https://github.com/c00jsw00/reactivedock/blob/main/autodock_gpu_256wi\n",
            "Resolving github.com (github.com)... 140.82.114.3\n",
            "Connecting to github.com (github.com)|140.82.114.3|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 4696 (4.6K) [text/plain]\n",
            "Saving to: ‘autodock_gpu_256wi’\n",
            "\n",
            "autodock_gpu_256wi  100%[===================>]   4.59K  --.-KB/s    in 0s      \n",
            "\n",
            "2023-12-08 08:54:30 (54.8 MB/s) - ‘autodock_gpu_256wi’ saved [4696/4696]\n",
            "\n"
          ]
        }
      ],
      "source": [
        "!wget https://github.com/c00jsw00/reactivedock/blob/main/autodock_gpu_256wi\n",
        "!chmod 755 autodock_gpu_256wi"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "b_eogEu3-6Xe"
      },
      "source": [
        "## Step3: install waterkit and autogrid4"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 3,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "PBx4Z_lB1fwT",
        "outputId": "fc81bce2-68a2-41c3-af8a-dda0517c905e"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Cloning into 'waterkit'...\n",
            "remote: Enumerating objects: 3006, done.\u001b[K\n",
            "remote: Counting objects: 100% (683/683), done.\u001b[K\n",
            "remote: Compressing objects: 100% (369/369), done.\u001b[K\n",
            "remote: Total 3006 (delta 367), reused 601 (delta 310), pack-reused 2323\u001b[K\n",
            "Receiving objects: 100% (3006/3006), 176.08 MiB | 22.39 MiB/s, done.\n",
            "Resolving deltas: 100% (1979/1979), done.\n",
            "Updating files: 100% (505/505), done.\n",
            "Obtaining file:///content/waterkit\n",
            "  Preparing metadata (setup.py) ... \u001b[?25l\u001b[?25hdone\n",
            "Installing collected packages: waterkit\n",
            "  Running setup.py develop for waterkit\n",
            "Successfully installed waterkit-0.5.2\n",
            "\u001b[33mWARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv\u001b[0m\u001b[33m\n",
            "\u001b[0mCloning into 'reactivedock'...\n",
            "remote: Enumerating objects: 35, done.\u001b[K\n",
            "remote: Counting objects: 100% (35/35), done.\u001b[K\n",
            "remote: Compressing objects: 100% (34/34), done.\u001b[K\n",
            "remote: Total 35 (delta 16), reused 0 (delta 0), pack-reused 0\u001b[K\n",
            "Receiving objects: 100% (35/35), 559.43 KiB | 4.00 MiB/s, done.\n",
            "Resolving deltas: 100% (16/16), done.\n"
          ]
        }
      ],
      "source": [
        "!git clone https://github.com/forlilab/waterkit\n",
        "!pip install -e waterkit/\n",
        "!git clone https://github.com/c00jsw00/reactivedock.git\n",
        "!chmod 755 reactivedock/autogrid4\n",
        "!chmod 755 reactivedock/autodock_gpu_256wi"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "rYHHnQKqBO6O"
      },
      "source": [
        "## Step4: upload and repair receptor file"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 4,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 166
        },
        "id": "QSxkcnEe3QYD",
        "outputId": "210ec0bc-2953-4d87-aa76-adb9903be8c6"
      },
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.HTML object>"
            ],
            "text/html": [
              "\n",
              "     <input type=\"file\" id=\"files-3bcdbdf9-7fb8-44a2-843e-2178b1da7ac3\" name=\"files[]\" multiple disabled\n",
              "        style=\"border:none\" />\n",
              "     <output id=\"result-3bcdbdf9-7fb8-44a2-843e-2178b1da7ac3\">\n",
              "      Upload widget is only available when the cell has been executed in the\n",
              "      current browser session. Please rerun this cell to enable.\n",
              "      </output>\n",
              "      <script>// Copyright 2017 Google LLC\n",
              "//\n",
              "// Licensed under the Apache License, Version 2.0 (the \"License\");\n",
              "// you may not use this file except in compliance with the License.\n",
              "// You may obtain a copy of the License at\n",
              "//\n",
              "//      http://www.apache.org/licenses/LICENSE-2.0\n",
              "//\n",
              "// Unless required by applicable law or agreed to in writing, software\n",
              "// distributed under the License is distributed on an \"AS IS\" BASIS,\n",
              "// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n",
              "// See the License for the specific language governing permissions and\n",
              "// limitations under the License.\n",
              "\n",
              "/**\n",
              " * @fileoverview Helpers for google.colab Python module.\n",
              " */\n",
              "(function(scope) {\n",
              "function span(text, styleAttributes = {}) {\n",
              "  const element = document.createElement('span');\n",
              "  element.textContent = text;\n",
              "  for (const key of Object.keys(styleAttributes)) {\n",
              "    element.style[key] = styleAttributes[key];\n",
              "  }\n",
              "  return element;\n",
              "}\n",
              "\n",
              "// Max number of bytes which will be uploaded at a time.\n",
              "const MAX_PAYLOAD_SIZE = 100 * 1024;\n",
              "\n",
              "function _uploadFiles(inputId, outputId) {\n",
              "  const steps = uploadFilesStep(inputId, outputId);\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  // Cache steps on the outputElement to make it available for the next call\n",
              "  // to uploadFilesContinue from Python.\n",
              "  outputElement.steps = steps;\n",
              "\n",
              "  return _uploadFilesContinue(outputId);\n",
              "}\n",
              "\n",
              "// This is roughly an async generator (not supported in the browser yet),\n",
              "// where there are multiple asynchronous steps and the Python side is going\n",
              "// to poll for completion of each step.\n",
              "// This uses a Promise to block the python side on completion of each step,\n",
              "// then passes the result of the previous step as the input to the next step.\n",
              "function _uploadFilesContinue(outputId) {\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  const steps = outputElement.steps;\n",
              "\n",
              "  const next = steps.next(outputElement.lastPromiseValue);\n",
              "  return Promise.resolve(next.value.promise).then((value) => {\n",
              "    // Cache the last promise value to make it available to the next\n",
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              "    outputElement.lastPromiseValue = value;\n",
              "    return next.value.response;\n",
              "  });\n",
              "}\n",
              "\n",
              "/**\n",
              " * Generator function which is called between each async step of the upload\n",
              " * process.\n",
              " * @param {string} inputId Element ID of the input file picker element.\n",
              " * @param {string} outputId Element ID of the output display.\n",
              " * @return {!Iterable<!Object>} Iterable of next steps.\n",
              " */\n",
              "function* uploadFilesStep(inputId, outputId) {\n",
              "  const inputElement = document.getElementById(inputId);\n",
              "  inputElement.disabled = false;\n",
              "\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  outputElement.innerHTML = '';\n",
              "\n",
              "  const pickedPromise = new Promise((resolve) => {\n",
              "    inputElement.addEventListener('change', (e) => {\n",
              "      resolve(e.target.files);\n",
              "    });\n",
              "  });\n",
              "\n",
              "  const cancel = document.createElement('button');\n",
              "  inputElement.parentElement.appendChild(cancel);\n",
              "  cancel.textContent = 'Cancel upload';\n",
              "  const cancelPromise = new Promise((resolve) => {\n",
              "    cancel.onclick = () => {\n",
              "      resolve(null);\n",
              "    };\n",
              "  });\n",
              "\n",
              "  // Wait for the user to pick the files.\n",
              "  const files = yield {\n",
              "    promise: Promise.race([pickedPromise, cancelPromise]),\n",
              "    response: {\n",
              "      action: 'starting',\n",
              "    }\n",
              "  };\n",
              "\n",
              "  cancel.remove();\n",
              "\n",
              "  // Disable the input element since further picks are not allowed.\n",
              "  inputElement.disabled = true;\n",
              "\n",
              "  if (!files) {\n",
              "    return {\n",
              "      response: {\n",
              "        action: 'complete',\n",
              "      }\n",
              "    };\n",
              "  }\n",
              "\n",
              "  for (const file of files) {\n",
              "    const li = document.createElement('li');\n",
              "    li.append(span(file.name, {fontWeight: 'bold'}));\n",
              "    li.append(span(\n",
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              "                                    'n/a'} - `));\n",
              "    const percent = span('0% done');\n",
              "    li.appendChild(percent);\n",
              "\n",
              "    outputElement.appendChild(li);\n",
              "\n",
              "    const fileDataPromise = new Promise((resolve) => {\n",
              "      const reader = new FileReader();\n",
              "      reader.onload = (e) => {\n",
              "        resolve(e.target.result);\n",
              "      };\n",
              "      reader.readAsArrayBuffer(file);\n",
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              "      promise: fileDataPromise,\n",
              "      response: {\n",
              "        action: 'continue',\n",
              "      }\n",
              "    };\n",
              "\n",
              "    // Use a chunked sending to avoid message size limits. See b/62115660.\n",
              "    let position = 0;\n",
              "    do {\n",
              "      const length = Math.min(fileData.byteLength - position, MAX_PAYLOAD_SIZE);\n",
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              "      position += length;\n",
              "\n",
              "      const base64 = btoa(String.fromCharCode.apply(null, chunk));\n",
              "      yield {\n",
              "        response: {\n",
              "          action: 'append',\n",
              "          file: file.name,\n",
              "          data: base64,\n",
              "        },\n",
              "      };\n",
              "\n",
              "      let percentDone = fileData.byteLength === 0 ?\n",
              "          100 :\n",
              "          Math.round((position / fileData.byteLength) * 100);\n",
              "      percent.textContent = `${percentDone}% done`;\n",
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              "    } while (position < fileData.byteLength);\n",
              "  }\n",
              "\n",
              "  // All done.\n",
              "  yield {\n",
              "    response: {\n",
              "      action: 'complete',\n",
              "    }\n",
              "  };\n",
              "}\n",
              "\n",
              "scope.google = scope.google || {};\n",
              "scope.google.colab = scope.google.colab || {};\n",
              "scope.google.colab._files = {\n",
              "  _uploadFiles,\n",
              "  _uploadFilesContinue,\n",
              "};\n",
              "})(self);\n",
              "</script> "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Saving rec.pdb to rec.pdb\n",
            "INFO:WaterKit receptor preparation:Removed all hydrogen atoms\n",
            "INFO:WaterKit receptor preparation:Removed all water molecules\n",
            "INFO:WaterKit receptor preparation:Histidine protonation states were automatically set to: HIE - 41, HIE - 64, HIE - 80, HIE - 163, HIE - 164, HIE - 172, HIE - 246\n",
            "INFO:WaterKit receptor preparation:Removed all alternatives residue sidechains\n"
          ]
        }
      ],
      "source": [
        "from google.colab import files\n",
        "uploaded = files.upload()\n",
        "!wk_prepare_receptor.py -i rec.pdb -o rec_prepared --pdb --amber_pdbqt"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 5,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "1auxvgu4w5Aw",
        "outputId": "d170f603-0792-4570-c33f-664880cf4406"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\n",
            "Flexible residues:\n",
            "chain resname resnum is_reactive reactive_atom\n",
            "    A     CYS    145        True            SG\n",
            "    A     SER    144       False              \n",
            "    A     HIE    164       False              \n",
            "    A     HIE     41       False              \n",
            "\n",
            "\n",
            "For reactive docking, pass the configuration file to AutoDock-GPU:\n",
            "    autodock_gpu -C 1 --import_dpf receptor.reactive_config --flexres receptor_flex.pdbqt -L <ligand_filename>\n",
            "\n",
            "\n",
            "Files written:\n",
            "       receptor_flex.pdbqt <-- flexible receptor input file\n",
            "      receptor_rigid.pdbqt <-- static (i.e., rigid) receptor input file\n",
            "boron-silicon-atom_par.dat <-- atomic parameters for B and Si (for autogrid)\n",
            "        receptor_rigid.gpf <-- autogrid input file\n",
            "    receptor_rigid.gpf.pdb <-- PDB file to visualize the grid box\n",
            "  receptor.reactive_config <-- reactive parameters for AutoDock-GPU\n"
          ]
        }
      ],
      "source": [
        "!mk_prepare_receptor.py\\\n",
        "    --pdb rec_prepared.pdb\\\n",
        "    -o receptor.pdbqt\\\n",
        "    --flexres \"A:HIE:41\" --flexres \"A:SER:144\" --flexres \"A:HIE:164\"\\\n",
        "    --reactive_flexres \"A:CYS:145\"\\\n",
        "    --box_center_on_reactive_res\\\n",
        "    --box_size 40 40 40  # x y z (angstroms)\n"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "qo8eqgx-_OFd"
      },
      "source": [
        "### smile"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "fHIchcBUqSsX",
        "outputId": "6362d210-6426-4be6-d7da-0d8e82c10338"
      },
      "outputs": [
        {
          "name": "stdout",
          "output_type": "stream",
          "text": [
            "1 molecule converted\n"
          ]
        }
      ],
      "source": [
        "!rm -rf *.mol2\n",
        "!rm -rf lig.smile\n",
        "!rm -rf *.sdf\n",
        "\n",
        "#import py3Dmol\n",
        "#from openbabel import pybel\n",
        "#from rdkit import Chem\n",
        "#from rdkit.Chem import AllChem\n",
        "#from rdkit.Chem.Draw import MolToImage\n",
        "\n",
        "#ref: https://leonis.cc/sui-sui-nian/2023-02-06-rdkit-modify-substructure.html\n",
        "#ref: https://www.twblogs.net/a/5ee013eb74efa30adcc74198\n",
        "#ref: https://chem-workflows.com/content/VirtualScreening.html\n",
        "#ref: https://xinhaoli74.github.io/posts/2020/04/RDKit-Cheatsheet/\n",
        "#ref: https://www.bigbrosci.com/2020/09/19/A20/\n",
        "#ref: https://zhuanlan.zhihu.com/p/587181480\n",
        "#ref: https://colab.research.google.com/github/MobleyLab/drug-computing/blob/master/uci-pharmsci/lectures/3D_structure_shape/3D_Structure_Shape.ipynb#scrollTo=H0IGjxJMIfCC\n",
        "#Nirmatrelvir\n",
        "#smiles = \"CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C#N)C\"\n",
        "#mol = Chem.MolFromSmiles(smiles)\n",
        "#Warhead_pattern = Chem.MolFromSmarts(\"[C]=N\") #C(=N)SC\n",
        "#repl = Chem.MolFromSmiles('C(=N)SC')\n",
        "#....................................\n",
        "#GC373: CSC(=O)[C@@H](CC1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2\n",
        "#GC376: CSC(=O)[C@@H](CC1CCNC1=O)NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2\n",
        "#compound4: CSC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C(NC(=O)OCc2cccc(F)c2)C3CC3\n",
        "#smiles = \"CSC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C(NC(=O)OCc2cccc(F)c2)C3CC3\"\n",
        "#mol = Chem.MolFromSmiles(smiles)\n",
        "#Warhead_pattern = Chem.MolFromSmarts(\"C=O\") #C(=O)SC\n",
        "#repl = Chem.MolFromSmiles('C(=O)SC')\n",
        "#rms = AllChem.ReplaceSubstructs(mol, Warhead_pattern, repl)\n",
        "#mh = Chem.AddHs(rms[0])\n",
        "#mol = rms[0]\n",
        "#mol #drawer 2D image\n",
        "#smi = Chem.MolToSmiles(mol) # convert mol to smile file format\n",
        "#fo = open(\"lig.smile\", \"w\")\n",
        "#fo.write(smi)\n",
        "#fo.close()\n",
        "\n",
        "#mol2\n",
        "#out=pybel.Outputfile(filename='Nirmatrelvir.mol2',format='mol2',overwrite=True)\n",
        "#mol2 = pybel.readstring(\"smi\", smi)\n",
        "#mol2.make3D(forcefield='mmff94', steps=100)\n",
        "#out.write(mol2)\n",
        "#out.close()\n",
        "##\n",
        "#!obabel Nirmatrelvir.mol2 -O Nirmatrelvir.sdf -m"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "_Jd5TPTUArtR"
      },
      "outputs": [],
      "source": [
        "#!rm -rf all.tar\n",
        "#!rm -rf Nirmatrelvir.pdbqt\n",
        "#!mk_prepare_ligand.py -i Nirmatrelvir1.sdf --reactive_smarts \"C(#N)\" --reactive_smarts_idx 1 -o Nirmatrelvir.pdbqt"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "w21u9MlbbMIq"
      },
      "source": [
        "##Step 5 : running a reactive docking"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "7m-CYH8QDzNp"
      },
      "outputs": [],
      "source": [
        "#!sudo apt install nvidia-driver-530 -y"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 6,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "feo6Qn_kJWwA",
        "outputId": "3a6c7fad-368b-4462-d776-89b12eb1229b"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;30;43m串流輸出內容已截斷至最後 5000 行。\u001b[0m\n",
            "Atom no. 1158, \"C   \" at (-0.799, -10.801, 11.335),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1159, \"O   \" at (-0.726, -9.731, 11.952),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1160, \"N   \" at (-0.693, -10.847, 9.984),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1161, \"CD  \" at (-0.402, -12.057, 9.194),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1162, \"CG  \" at (0.167, -11.491, 7.903),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1163, \"CB  \" at (-0.554, -10.165, 7.731),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1164, \"CA  \" at (-0.640, -9.630, 9.168),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1165, \"C   \" at (-1.857, -8.711, 9.331),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1166, \"O   \" at (-2.973, -9.197, 9.339),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1167, \"N   \" at (-1.592, -7.417, 9.462),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1168, \"H   \" at (-0.609, -7.185, 9.467),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1169, \"CA  \" at (-2.576, -6.318, 9.639),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1170, \"CB  \" at (-2.113, -5.424, 10.758),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1171, \"OG  \" at (-3.054, -4.397, 11.024),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1172, \"HG  \" at (-2.731, -3.845, 11.740),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1173, \"C   \" at (-2.727, -5.535, 8.330),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1174, \"O   \" at (-3.863, -5.194, 7.947),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1175, \"N   \" at (-1.616, -5.235, 7.665),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1176, \"H   \" at (-0.733, -5.621, 7.969),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1177, \"CA  \" at (-1.623, -4.354, 6.492),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1178, \"C   \" at (-0.256, -4.222, 5.870),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1179, \"O   \" at (0.773, -4.611, 6.498),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1180, \"N   \" at (-0.214, -3.685, 4.655),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1181, \"H   \" at (-1.088, -3.459, 4.201),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1182, \"CA  \" at (1.047, -3.496, 3.890),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1183, \"CB  \" at (1.157, -4.534, 2.759),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1184, \"CG1 \" at (0.001, -4.436, 1.791),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1185, \"CG2 \" at (2.465, -4.447, 2.003),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1186, \"C   \" at (1.108, -2.056, 3.387),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1187, \"O   \" at (0.062, -1.525, 2.914),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1188, \"N   \" at (2.281, -1.429, 3.487),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1189, \"H   \" at (3.053, -1.900, 3.937),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1190, \"CA  \" at (2.485, -0.041, 3.015),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1191, \"CB  \" at (2.109, 0.982, 4.095),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1192, \"CG  \" at (2.809, 0.839, 5.424),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1193, \"CD1 \" at (4.050, 1.423, 5.653),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1194, \"CE1 \" at (4.691, 1.290, 6.880),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1195, \"CZ  \" at (4.083, 0.586, 7.900),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1196, \"OH  \" at (4.670, 0.471, 9.127),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1197, \"HH  \" at (5.516, 0.921, 9.182),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1198, \"CE2 \" at (2.853, -0.011, 7.688),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1199, \"CD2 \" at (2.214, 0.142, 6.464),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1200, \"C   \" at (3.937, 0.145, 2.586),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1201, \"O   \" at (4.796, -0.646, 2.968),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1202, \"N   \" at (4.183, 1.216, 1.857),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1203, \"H   \" at (3.393, 1.793, 1.605),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1204, \"CA  \" at (5.508, 1.565, 1.308),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1205, \"CB  \" at (5.259, 2.080, -0.115),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1206, \"CG  \" at (6.466, 2.090, -1.029),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1207, \"CD  \" at (6.971, 0.715, -1.388),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1208, \"OE1 \" at (6.481, -0.313, -0.916),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1209, \"NE2 \" at (8.022, 0.695, -2.183),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1210, \"HE21\" at (8.419, -0.189, -2.468),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1211, \"HE22\" at (8.426, 1.564, -2.503),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1212, \"C   \" at (6.160, 2.556, 2.279),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1213, \"O   \" at (5.426, 3.440, 2.787),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1214, \"N   \" at (7.463, 2.367, 2.527),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1215, \"H   \" at (7.846, 1.592, 2.004),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1216, \"CA  \" at (8.383, 3.156, 3.398),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1217, \"CB  \" at (8.889, 2.379, 4.617),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1218, \"SG  \" at (7.802, 2.696, 6.004),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1219, \"HG  \" at (8.457, 1.930, 6.872),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1220, \"C   \" at (9.637, 3.532, 2.620),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1221, \"O   \" at (9.959, 2.856, 1.652),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1222, \"N   \" at (10.373, 4.519, 3.115),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1223, \"H   \" at (9.956, 5.147, 3.787),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1224, \"CA  \" at (11.760, 4.770, 2.692),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1225, \"CB  \" at (11.848, 6.056, 1.924),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1226, \"C   \" at (12.650, 4.804, 3.934),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1227, \"O   \" at (12.197, 5.292, 4.975),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1228, \"N   \" at (13.868, 4.300, 3.792),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1229, \"H   \" at (14.071, 3.692, 3.012),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1230, \"CA  \" at (14.953, 4.588, 4.759),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1231, \"CB  \" at (16.187, 3.734, 4.461),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1232, \"CG  \" at (17.307, 3.862, 5.510),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1233, \"SD  \" at (16.824, 3.551, 7.235),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1234, \"CE  \" at (16.204, 1.874, 7.128),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1235, \"C   \" at (15.296, 6.077, 4.645),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1236, \"O   \" at (15.867, 6.477, 3.619),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1237, \"N   \" at (15.000, 6.867, 5.686),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1238, \"H   \" at (14.529, 6.469, 6.486),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1239, \"CA  \" at (15.283, 8.322, 5.689),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1240, \"CB  \" at (14.593, 9.037, 6.852),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1241, \"CG  \" at (13.081, 8.852, 6.927),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1242, \"CD  \" at (12.337, 9.228, 5.663),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1243, \"NE  \" at (12.721, 10.557, 5.202),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1244, \"HE  \" at (13.282, 11.124, 5.822),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1245, \"CZ  \" at (12.347, 11.073, 4.032),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1246, \"NH1 \" at (11.575, 10.367, 3.213),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1247, \"HH11\" at (11.274, 9.441, 3.481),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1248, \"HH12\" at (11.292, 10.760, 2.326),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1249, \"NH2 \" at (12.772, 12.272, 3.670),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1250, \"HH21\" at (13.381, 12.795, 4.283),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1251, \"HH22\" at (12.486, 12.659, 2.782),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1252, \"C   \" at (16.792, 8.556, 5.747),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1253, \"O   \" at (17.543, 7.704, 6.229),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1254, \"N   \" at (17.277, 9.725, 5.286),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1255, \"CD  \" at (16.525, 10.727, 4.497),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1256, \"CG  \" at (17.641, 11.461, 3.781),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1257, \"CB  \" at (18.771, 11.471, 4.796),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1258, \"CA  \" at (18.695, 10.074, 5.449),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1259, \"C   \" at (19.204, 10.083, 6.905),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1260, \"O   \" at (20.416, 9.859, 7.088),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1261, \"N   \" at (18.323, 10.272, 7.894),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1262, \"H   \" at (17.375, 10.536, 7.667),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1263, \"CA  \" at (18.709, 10.187, 9.336),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1264, \"CB  \" at (17.931, 11.189, 10.187),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1265, \"CG  \" at (16.443, 10.906, 10.200),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1266, \"OD1 \" at (15.981, 9.884, 9.667),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1267, \"ND2 \" at (15.687, 11.825, 10.776),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1268, \"HD21\" at (14.686, 11.697, 10.818),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1269, \"HD22\" at (16.114, 12.651, 11.171),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1270, \"C   \" at (18.521, 8.760, 9.889),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1271, \"O   \" at (18.621, 8.583, 11.131),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1272, \"N   \" at (18.270, 7.771, 9.026),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1273, \"H   \" at (18.007, 8.067, 8.097),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1274, \"CA  \" at (18.199, 6.319, 9.351),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1275, \"CB  \" at (19.503, 5.797, 9.947),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1276, \"CG  \" at (20.679, 5.925, 9.021),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1277, \"CD1 \" at (20.936, 4.950, 8.078),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1278, \"CE1 \" at (22.042, 5.046, 7.246),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1279, \"CZ  \" at (22.874, 6.130, 7.336),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1280, \"CE2 \" at (22.645, 7.097, 8.290),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1281, \"CD2 \" at (21.568, 6.986, 9.147),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1282, \"C   \" at (16.988, 5.962, 10.229),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1283, \"O   \" at (16.975, 4.894, 10.871),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1284, \"N   \" at (15.948, 6.784, 10.180),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1285, \"H   \" at (16.080, 7.698, 9.771),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1286, \"CA  \" at (14.618, 6.448, 10.732),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1287, \"CB  \" at (13.997, 7.607, 11.518),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1288, \"CG2 \" at (14.939, 8.112, 12.596),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1289, \"OG1 \" at (13.675, 8.638, 10.579),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1290, \"HG1 \" at (13.282, 9.382, 11.042),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1291, \"C   \" at (13.731, 6.054, 9.556),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1292, \"O   \" at (14.151, 6.262, 8.404),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1293, \"N   \" at (12.582, 5.471, 9.866),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1294, \"H   \" at (12.468, 5.053, 10.778),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1295, \"CA  \" at (11.488, 5.302, 8.870),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1296, \"CB  \" at (11.298, 3.843, 8.427),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1297, \"CG2 \" at (12.626, 3.234, 7.964),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1298, \"CG1 \" at (10.644, 2.991, 9.511),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1299, \"CD1 \" at (10.220, 1.647, 9.037),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1300, \"C   \" at (10.241, 5.921, 9.488),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1301, \"O   \" at (10.089, 5.911, 10.714),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1302, \"N   \" at (9.400, 6.468, 8.628),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1303, \"H   \" at (9.712, 6.574, 7.673),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1304, \"CA  \" at (8.085, 7.040, 9.005),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1305, \"CB  \" at (7.859, 8.350, 8.250),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1306, \"CG  \" at (8.880, 9.436, 8.569),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1307, \"CD  \" at (8.424, 10.815, 8.148),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1308, \"CE  \" at (9.552, 11.820, 8.137),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1309, \"NZ  \" at (9.352, 12.859, 7.096),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1310, \"HZ1 \" at (8.489, 13.352, 7.274),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1311, \"HZ2 \" at (10.123, 13.511, 7.119),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1312, \"HZ3 \" at (9.308, 12.421, 6.187),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1313, \"C   \" at (7.050, 5.946, 8.753),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1314, \"O   \" at (6.405, 5.942, 7.687),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1315, \"N   \" at (6.925, 5.038, 9.713),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1316, \"H   \" at (7.484, 5.165, 10.545),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1317, \"CA  \" at (6.035, 3.873, 9.644),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1318, \"C   \" at (4.687, 4.124, 10.283),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1319, \"O   \" at (4.373, 5.272, 10.647),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1320, \"N   \" at (3.964, 3.026, 10.481),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1321, \"H   \" at (4.299, 2.199, 10.008),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1322, \"CA  \" at (2.705, 2.932, 11.250),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1323, \"CB  \" at (1.521, 2.980, 10.338),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1324, \"OG  \" at (0.312, 2.951, 11.078),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1325, \"HG  \" at (-0.434, 2.983, 10.474),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1326, \"C   \" at (2.771, 1.649, 12.072),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1327, \"O   \" at (2.614, 0.554, 11.517),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1328, \"N   \" at (3.121, 1.795, 13.337),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1329, \"H   \" at (3.170, 2.734, 13.707),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1330, \"CA  \" at (3.464, 0.666, 14.237),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1331, \"CB  \" at (4.982, 0.494, 14.328),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1332, \"CG  \" at (5.714, 0.034, 13.091),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1333, \"CD1 \" at (5.544, -1.237, 12.568),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1334, \"CE1 \" at (6.276, -1.659, 11.468),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1335, \"CZ  \" at (7.203, -0.826, 10.886),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1336, \"CE2 \" at (7.360, 0.447, 11.376),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1337, \"CD2 \" at (6.640, 0.859, 12.486),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1338, \"C   \" at (2.887, 0.943, 15.627),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1339, \"O   \" at (3.211, 1.967, 16.238),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1340, \"N   \" at (2.075, 0.023, 16.131),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1341, \"H   \" at (1.829, -0.755, 15.536),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1342, \"CA  \" at (1.504, 0.069, 17.505),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1343, \"CB  \" at (0.019, -0.291, 17.451),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1344, \"CG  \" at (-0.824, 0.486, 16.445),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1345, \"CD1 \" at (-2.262, -0.013, 16.451),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1346, \"CD2 \" at (-0.771, 1.981, 16.723),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1347, \"C   \" at (2.256, -0.929, 18.376),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1348, \"O   \" at (3.088, -1.677, 17.818),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1349, \"N   \" at (1.929, -0.956, 19.668),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1350, \"H   \" at (1.327, -0.230, 20.030),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1351, \"CA  \" at (2.432, -1.986, 20.609),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1352, \"CB  \" at (1.782, -1.894, 21.990),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1353, \"CG  \" at (2.709, -1.316, 23.030),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1354, \"OD1 \" at (3.179, -2.036, 23.910),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1355, \"ND2 \" at (2.983, -0.025, 22.928),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1356, \"HD21\" at (3.598, 0.412, 23.599),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1357, \"HD22\" at (2.575, 0.517, 22.180),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1358, \"C   \" at (2.156, -3.359, 20.002),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1359, \"O   \" at (1.006, -3.615, 19.646),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1360, \"N   \" at (3.184, -4.196, 19.907),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1361, \"H   \" at (4.101, -3.851, 20.153),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1362, \"CA  \" at (3.060, -5.590, 19.466),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1363, \"C   \" at (3.554, -5.771, 18.049),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1364, \"O   \" at (3.568, -6.918, 17.573),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1365, \"N   \" at (3.937, -4.683, 17.384),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1366, \"H   \" at (3.877, -3.786, 17.844),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1367, \"C   \" at (5.831, -5.082, 15.798),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1368, \"O   \" at (6.260, -5.311, 14.689),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1369, \"N   \" at (6.625, -5.068, 16.877),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1370, \"H   \" at (6.254, -4.772, 17.769),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1371, \"C   \" at (8.251, -6.727, 16.089),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1372, \"O   \" at (7.475, -7.644, 16.362),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1373, \"N   \" at (9.259, -6.819, 15.228),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1374, \"H   \" at (9.858, -6.016, 15.103),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1375, \"CA  \" at (9.546, -8.027, 14.450),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1376, \"C   \" at (8.830, -8.010, 13.115),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1377, \"O   \" at (9.133, -8.884, 12.306),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1378, \"N   \" at (7.967, -7.020, 12.879),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1379, \"H   \" at (7.687, -6.387, 13.614),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1380, \"CA  \" at (7.388, -6.823, 11.517),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1381, \"CB  \" at (6.404, -5.707, 11.469),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1382, \"OG  \" at (5.256, -5.969, 12.247),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1383, \"HG  \" at (4.652, -5.225, 12.186),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1384, \"C   \" at (8.551, -6.510, 10.576),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1385, \"O   \" at (9.533, -5.849, 11.049),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1386, \"N   \" at (8.469, -6.921, 9.303),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1387, \"H   \" at (7.656, -7.421, 8.972),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1388, \"CA  \" at (9.632, -6.794, 8.397),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1389, \"CB  \" at (10.198, -8.155, 7.979),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1390, \"CG1 \" at (10.741, -8.874, 9.223),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1391, \"CG2 \" at (9.211, -8.980, 7.182),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1392, \"C   \" at (9.314, -5.907, 7.198),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1393, \"O   \" at (8.129, -5.753, 6.809),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1394, \"N   \" at (10.367, -5.331, 6.647),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1395, \"H   \" at (11.223, -5.410, 7.177),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1396, \"CA  \" at (10.404, -4.608, 5.372),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1397, \"C   \" at (11.136, -5.390, 4.319),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1398, \"O   \" at (12.053, -6.151, 4.646),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1399, \"N   \" at (10.699, -5.257, 3.066),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1400, \"H   \" at (9.989, -4.575, 2.840),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1401, \"CA  \" at (11.193, -6.134, 1.990),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1402, \"CB  \" at (10.479, -7.483, 2.039),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1403, \"CG  \" at (8.983, -7.433, 1.860),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1404, \"CD1 \" at (8.147, -7.108, 2.917),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1405, \"CE1 \" at (6.773, -7.051, 2.744),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1406, \"CZ  \" at (6.223, -7.317, 1.507),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1407, \"CE2 \" at (7.045, -7.639, 0.451),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1408, \"CD2 \" at (8.419, -7.713, 0.627),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1409, \"C   \" at (10.997, -5.472, 0.630),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1410, \"O   \" at (10.140, -4.577, 0.495),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1411, \"N   \" at (11.788, -5.937, -0.330),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1412, \"H   \" at (12.617, -6.438, -0.045),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1413, \"CA  \" at (11.553, -5.733, -1.782),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1414, \"CB  \" at (12.689, -4.926, -2.395),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1415, \"CG  \" at (12.645, -3.467, -1.991),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1416, \"OD1 \" at (11.934, -2.676, -2.596),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1417, \"ND2 \" at (13.427, -3.095, -0.989),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1418, \"HD21\" at (13.430, -2.132, -0.686),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1419, \"HD22\" at (14.017, -3.776, -0.533),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1420, \"C   \" at (11.428, -7.101, -2.452),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1421, \"O   \" at (11.927, -8.094, -1.895),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1422, \"N   \" at (10.763, -7.164, -3.601),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1423, \"H   \" at (10.229, -6.365, -3.913),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1424, \"CA  \" at (10.682, -8.423, -4.396),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1425, \"CB  \" at (9.258, -9.014, -4.431),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1426, \"CG2 \" at (9.301, -10.417, -5.006),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1427, \"CG1 \" at (8.606, -8.998, -3.045),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1428, \"CD1 \" at (7.320, -9.782, -2.941),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1429, \"C   \" at (11.239, -8.141, -5.790),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1430, \"O   \" at (10.899, -7.097, -6.349),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1431, \"N   \" at (12.093, -9.044, -6.286),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1432, \"H   \" at (12.415, -9.753, -5.643),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1433, \"CA  \" at (12.659, -9.029, -7.661),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1434, \"CB  \" at (14.148, -8.667, -7.645),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1435, \"CG  \" at (14.824, -8.790, -9.002),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1436, \"OD1 \" at (14.249, -8.294, -9.994),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1437, \"OD2 \" at (15.916, -9.391, -9.060),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1438, \"C   \" at (12.385, -10.401, -8.294),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1439, \"O   \" at (13.093, -11.379, -7.948),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1440, \"N   \" at (11.392, -10.453, -9.188),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1441, \"H   \" at (10.940, -9.571, -9.383),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1442, \"CA  \" at (10.829, -11.685, -9.803),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1443, \"CB  \" at (11.841, -12.278, -10.791),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1444, \"CG  \" at (11.239, -13.118, -11.892),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1445, \"CD1 \" at (10.126, -12.680, -12.598),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1446, \"CE1 \" at (9.568, -13.438, -13.616),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1447, \"CZ  \" at (10.132, -14.658, -13.953),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1448, \"OH  \" at (9.588, -15.412, -14.954),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1449, \"HH  \" at (8.818, -15.003, -15.356),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1450, \"CE2 \" at (11.250, -15.110, -13.269),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1451, \"CD2 \" at (11.792, -14.341, -12.250),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1452, \"C   \" at (10.381, -12.655, -8.696),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1453, \"O   \" at (9.318, -12.430, -8.070),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1454, \"N   \" at (11.188, -13.671, -8.398),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1455, \"H   \" at (12.087, -13.722, -8.855),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1456, \"CA  \" at (10.793, -14.781, -7.494),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1457, \"CB  \" at (11.211, -16.132, -8.081),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1458, \"CG  \" at (12.640, -16.189, -8.599),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1459, \"OD1 \" at (13.379, -15.192, -8.429),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1460, \"OD2 \" at (13.000, -17.231, -9.177),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1461, \"C   \" at (11.391, -14.546, -6.102),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1462, \"O   \" at (11.026, -15.305, -5.185),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1463, \"N   \" at (12.236, -13.519, -5.945),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1464, \"H   \" at (12.261, -12.812, -6.666),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1465, \"CA  \" at (13.174, -13.390, -4.799),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1466, \"CB  \" at (14.599, -13.134, -5.270),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1467, \"SG  \" at (15.786, -13.286, -3.911),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1468, \"HG  \" at (16.866, -13.015, -4.639),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1469, \"C   \" at (12.762, -12.272, -3.833),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1470, \"O   \" at (12.693, -11.093, -4.264),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1471, \"N   \" at (12.554, -12.622, -2.558),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1472, \"H   \" at (12.591, -13.602, -2.315),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1473, \"CA  \" at (12.224, -11.640, -1.486),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1474, \"CB  \" at (11.291, -12.221, -0.412),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1475, \"CG1 \" at (10.981, -11.195, 0.665),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1476, \"CG2 \" at (10.004, -12.725, -1.031),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1477, \"C   \" at (13.532, -11.175, -0.856),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1478, \"O   \" at (14.238, -12.028, -0.273),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1479, \"N   \" at (13.823, -9.881, -0.958),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1480, \"H   \" at (13.256, -9.310, -1.569),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1481, \"CA  \" at (14.997, -9.255, -0.298),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1482, \"CB  \" at (15.705, -8.290, -1.204),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1483, \"OG  \" at (16.439, -8.991, -2.189),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1484, \"HG  \" at (16.887, -8.364, -2.761),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1485, \"C   \" at (14.544, -8.592, 1.004),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1486, \"O   \" at (13.953, -7.507, 0.957),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1487, \"N   \" at (14.808, -9.222, 2.145),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1488, \"H   \" at (15.256, -10.127, 2.124),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1489, \"CA  \" at (14.443, -8.651, 3.460),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1490, \"CB  \" at (14.387, -9.760, 4.503),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1491, \"CG  \" at (13.272, -10.744, 4.263),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1492, \"CD1 \" at (11.961, -10.397, 4.573),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1493, \"CE1 \" at (10.927, -11.298, 4.367),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1494, \"CZ  \" at (11.195, -12.565, 3.892),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1495, \"CE2 \" at (12.482, -12.918, 3.571),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1496, \"CD2 \" at (13.525, -12.012, 3.772),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1497, \"C   \" at (15.484, -7.600, 3.847),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1498, \"O   \" at (16.667, -7.909, 3.790),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1499, \"N   \" at (15.055, -6.403, 4.220),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1500, \"H   \" at (14.064, -6.213, 4.269),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1501, \"CA  \" at (15.994, -5.302, 4.513),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1502, \"CB  \" at (15.951, -4.210, 3.452),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1503, \"SG  \" at (14.299, -3.515, 3.176),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1504, \"HG  \" at (14.668, -2.649, 2.236),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1505, \"C   \" at (15.733, -4.669, 5.878),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1506, \"O   \" at (16.579, -3.874, 6.271),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1507, \"N   \" at (14.639, -4.960, 6.567),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1508, \"H   \" at (14.006, -5.667, 6.220),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1509, \"CA  \" at (14.258, -4.215, 7.796),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1510, \"CB  \" at (13.436, -2.957, 7.475),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1511, \"CG  \" at (13.026, -2.129, 8.672),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1512, \"CD1 \" at (13.893, -1.200, 9.228),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1513, \"CE1 \" at (13.527, -0.441, 10.330),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1514, \"CZ  \" at (12.283, -0.604, 10.919),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1515, \"OH  \" at (11.904, 0.171, 11.989),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1516, \"HH  \" at (12.579, 0.800, 12.254),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1517, \"CE2 \" at (11.395, -1.513, 10.360),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1518, \"CD2 \" at (11.783, -2.268, 9.270),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1519, \"C   \" at (13.516, -5.153, 8.721),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1520, \"O   \" at (12.632, -5.927, 8.282),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1521, \"N   \" at (13.824, -5.051, 10.008),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1522, \"H   \" at (14.678, -4.575, 10.259),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1523, \"CA  \" at (12.993, -5.623, 11.094),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1524, \"CB  \" at (13.673, -6.814, 11.766),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1525, \"CG  \" at (12.862, -7.384, 12.910),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1526, \"SD  \" at (13.416, -9.020, 13.456),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1527, \"CE  \" at (12.543, -10.042, 12.250),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1528, \"C   \" at (12.728, -4.530, 12.126),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1529, \"O   \" at (13.674, -3.809, 12.482),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1530, \"N   \" at (11.471, -4.327, 12.504),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1531, \"H   \" at (10.760, -4.934, 12.122),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1532, \"CA  \" at (11.047, -3.219, 13.388),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1533, \"CB  \" at (9.550, -2.965, 13.248),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1534, \"CG  \" at (9.145, -1.809, 14.075),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1535, \"ND1 \" at (9.769, -0.589, 13.935),  was assigned atom type \"NA\" (rec_index= 6, atom_type= 6).\n",
            "Atom no. 1536, \"CE1 \" at (9.290, 0.230, 14.834),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1537, \"NE2 \" at (8.369, -0.422, 15.549),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1538, \"HE2 \" at (7.816, -0.030, 16.298),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1539, \"CD2 \" at (8.289, -1.704, 15.111),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1540, \"C   \" at (11.429, -3.522, 14.844),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1541, \"O   \" at (11.098, -4.606, 15.339),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1542, \"N   \" at (12.077, -2.561, 15.510),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1543, \"H   \" at (12.347, -1.704, 15.049),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1544, \"C   \" at (11.899, -1.678, 17.871),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1545, \"O   \" at (11.526, -2.047, 18.994),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1546, \"N   \" at (11.969, -0.388, 17.503),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1547, \"H   \" at (12.197, -0.181, 16.541),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1548, \"CA  \" at (11.743, 0.757, 18.441),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1549, \"CB  \" at (13.068, 1.408, 18.858),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1550, \"CG  \" at (14.126, 0.412, 19.297),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1551, \"SD  \" at (13.789, -0.316, 20.939),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 1552, \"CE  \" at (13.956, 1.156, 21.955),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1553, \"C   \" at (10.863, 1.857, 17.828),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1554, \"O   \" at (10.991, 2.129, 16.627),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1555, \"N   \" at (10.059, 2.515, 18.669),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1556, \"H   \" at (9.844, 2.076, 19.553),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1557, \"CA  \" at (9.481, 3.843, 18.388),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1558, \"CB  \" at (8.008, 3.862, 18.763),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1559, \"CG  \" at (7.280, 5.080, 18.242),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1560, \"CD  \" at (5.771, 4.881, 18.263),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1561, \"OE1 \" at (5.139, 4.721, 17.151),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1562, \"OE2 \" at (5.220, 4.831, 19.385),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1563, \"C   \" at (10.244, 4.858, 19.238),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1564, \"O   \" at (10.349, 4.652, 20.463),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1565, \"N   \" at (10.721, 5.919, 18.610),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1566, \"H   \" at (10.657, 5.934, 17.602),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1567, \"CA  \" at (11.369, 7.061, 19.288),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1568, \"CB  \" at (12.232, 7.785, 18.253),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1569, \"CG  \" at (13.317, 6.928, 17.598),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1570, \"CD1 \" at (14.212, 7.767, 16.698),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1571, \"CD2 \" at (14.166, 6.208, 18.639),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1572, \"C   \" at (10.283, 7.963, 19.865),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1573, \"O   \" at (9.145, 7.952, 19.399),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1574, \"N   \" at (10.583, 8.785, 20.889),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1575, \"CD  \" at (11.901, 8.900, 21.532),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1576, \"CG  \" at (11.525, 9.454, 22.882),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1577, \"CB  \" at (10.383, 10.397, 22.576),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1578, \"CA  \" at (9.573, 9.657, 21.500),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1579, \"C   \" at (8.915, 10.662, 20.539),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1580, \"O   \" at (7.815, 11.120, 20.832),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1581, \"N   \" at (9.589, 10.978, 19.425),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1582, \"H   \" at (10.539, 10.640, 19.364),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1583, \"CA  \" at (9.077, 11.849, 18.328),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1584, \"CB  \" at (10.242, 12.475, 17.557),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1585, \"CG2 \" at (10.950, 13.552, 18.352),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1586, \"OG1 \" at (11.135, 11.408, 17.232),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1587, \"HG1 \" at (11.885, 11.756, 16.745),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1588, \"C   \" at (8.141, 11.058, 17.397),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1589, \"O   \" at (7.572, 11.672, 16.466),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1590, \"N   \" at (7.978, 9.754, 17.632),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1591, \"H   \" at (8.581, 9.307, 18.308),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1592, \"CA  \" at (6.959, 8.932, 16.952),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1593, \"C   \" at (7.436, 8.421, 15.604),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1594, \"O   \" at (6.592, 7.975, 14.818),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1595, \"N   \" at (8.738, 8.491, 15.328),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1596, \"H   \" at (9.326, 9.074, 15.906),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1597, \"CA  \" at (9.345, 7.840, 14.133),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1598, \"CB  \" at (10.313, 8.756, 13.377),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1599, \"CG1 \" at (9.601, 10.018, 12.909),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1600, \"CG2 \" at (11.554, 9.072, 14.199),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1601, \"C   \" at (9.997, 6.536, 14.599),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1602, \"O   \" at (10.038, 6.274, 15.828),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1603, \"N   \" at (10.434, 5.721, 13.656),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1604, \"H   \" at (10.514, 6.064, 12.710),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1605, \"CA  \" at (10.687, 4.285, 13.905),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1606, \"CB  \" at (9.644, 3.483, 13.120),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1607, \"CG  \" at (8.265, 3.831, 13.559),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1608, \"ND1 \" at (7.352, 4.437, 12.714),  was assigned atom type \"NA\" (rec_index= 6, atom_type= 6).\n",
            "Atom no. 1609, \"CE1 \" at (6.229, 4.660, 13.384),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1610, \"NE2 \" at (6.386, 4.194, 14.657),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1611, \"HE2 \" at (5.711, 4.213, 15.408),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1612, \"CD2 \" at (7.646, 3.681, 14.750),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1613, \"C   \" at (12.135, 3.924, 13.585),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1614, \"O   \" at (12.735, 4.506, 12.667),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1615, \"N   \" at (12.669, 2.985, 14.361),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1616, \"H   \" at (12.140, 2.620, 15.140),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1617, \"CA  \" at (14.055, 2.516, 14.175),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1618, \"CB  \" at (14.984, 3.121, 15.205),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1619, \"C   \" at (14.084, 0.991, 14.213),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1620, \"O   \" at (13.258, 0.343, 14.918),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1621, \"N   \" at (15.035, 0.431, 13.480),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1622, \"H   \" at (15.702, 0.988, 12.965),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1623, \"CA  \" at (15.139, -1.015, 13.401),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1624, \"C   \" at (16.442, -1.462, 12.803),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1625, \"O   \" at (17.362, -0.615, 12.594),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1626, \"N   \" at (16.513, -2.743, 12.507),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1627, \"H   \" at (15.672, -3.299, 12.565),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1628, \"CA  \" at (17.766, -3.412, 12.116),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1629, \"CB  \" at (18.131, -4.527, 13.104),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1630, \"CG2 \" at (18.195, -4.029, 14.532),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1631, \"OG1 \" at (17.184, -5.609, 13.012),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1632, \"HG1 \" at (17.425, -6.299, 13.635),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1633, \"C   \" at (17.631, -4.007, 10.725),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1634, \"O   \" at (16.467, -4.133, 10.225),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1635, \"N   \" at (18.743, -4.397, 10.135),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1636, \"H   \" at (19.613, -3.937, 10.361),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1637, \"CA  \" at (18.730, -5.359, 9.017),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1638, \"CB  \" at (19.979, -5.173, 8.166),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1639, \"CG  \" at (21.263, -5.525, 8.876),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1640, \"OD1 \" at (21.178, -6.256, 9.893),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1641, \"OD2 \" at (22.320, -5.062, 8.404),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1642, \"C   \" at (18.484, -6.760, 9.603),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1643, \"O   \" at (18.287, -6.891, 10.837),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1644, \"N   \" at (18.422, -7.792, 8.766),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1645, \"H   \" at (18.494, -7.652, 7.768),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1646, \"CA  \" at (18.113, -9.153, 9.263),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1647, \"CB  \" at (17.425, -9.951, 8.149),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1648, \"CG  \" at (15.895, -9.878, 8.137),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1649, \"CD1 \" at (15.301, -10.515, 9.373),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1650, \"CD2 \" at (15.406, -8.445, 7.985),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1651, \"C   \" at (19.372, -9.835, 9.819),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1652, \"O   \" at (19.240, -10.966, 10.312),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1653, \"N   \" at (20.522, -9.145, 9.816),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1654, \"H   \" at (20.584, -8.338, 9.212),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1655, \"CA  \" at (21.726, -9.552, 10.566),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1656, \"CB  \" at (22.965, -9.168, 9.760),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1657, \"CG  \" at (23.150, -10.027, 8.531),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1658, \"CD  \" at (24.396, -9.690, 7.736),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1659, \"OE1 \" at (25.120, -8.764, 8.146),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1660, \"OE2 \" at (24.642, -10.354, 6.715),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1661, \"C   \" at (21.677, -8.920, 11.968),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1662, \"O   \" at (22.548, -9.236, 12.792),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1663, \"N   \" at (20.685, -8.081, 12.261),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1664, \"H   \" at (20.044, -7.813, 11.528),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1665, \"CA  \" at (20.477, -7.522, 13.610),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1666, \"C   \" at (21.310, -6.279, 13.878),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1667, \"O   \" at (21.314, -5.838, 15.038),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1668, \"N   \" at (21.879, -5.654, 12.850),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1669, \"H   \" at (21.897, -6.103, 11.946),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1670, \"CA  \" at (22.563, -4.345, 12.999),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1671, \"CB  \" at (23.735, -4.238, 12.039),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1672, \"CG  \" at (24.826, -5.216, 12.403),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1673, \"OD1 \" at (25.262, -5.236, 13.549),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1674, \"ND2 \" at (25.229, -6.050, 11.466),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1675, \"HD21\" at (25.957, -6.720, 11.670),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1676, \"HD22\" at (24.808, -6.016, 10.549),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1677, \"C   \" at (21.575, -3.195, 12.792),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1678, \"O   \" at (20.955, -3.118, 11.699),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1679, \"N   \" at (21.400, -2.328, 13.790),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1680, \"H   \" at (21.758, -2.549, 14.708),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1681, \"CA  \" at (20.567, -1.112, 13.634),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1682, \"CB  \" at (20.497, -0.237, 14.886),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1683, \"CG  \" at (19.381, -0.612, 15.822),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1684, \"CD1 \" at (19.563, -1.576, 16.804),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1685, \"CE1 \" at (18.559, -1.899, 17.691),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1686, \"CZ  \" at (17.302, -1.332, 17.542),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1687, \"CE2 \" at (17.097, -0.377, 16.569),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1688, \"CD2 \" at (18.128, -0.024, 15.710),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1689, \"C   \" at (21.023, -0.317, 12.408),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1690, \"O   \" at (22.231, -0.219, 12.094),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1691, \"N   \" at (20.022, 0.220, 11.695),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1692, \"H   \" at (19.119, -0.233, 11.713),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1693, \"CA  \" at (20.205, 1.384, 10.801),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1694, \"CB  \" at (18.981, 1.525, 9.894),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1695, \"CG  \" at (18.915, 0.452, 8.842),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1696, \"CD1 \" at (19.687, 0.530, 7.695),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1697, \"CE1 \" at (19.640, -0.454, 6.718),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1698, \"CZ  \" at (18.799, -1.543, 6.877),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1699, \"OH  \" at (18.729, -2.491, 5.894),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1700, \"HH  \" at (19.301, -2.300, 5.147),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1701, \"CE2 \" at (18.005, -1.629, 8.010),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1702, \"CD2 \" at (18.080, -0.645, 8.988),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1703, \"C   \" at (20.484, 2.601, 11.672),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1704, \"O   \" at (19.742, 2.854, 12.618),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1705, \"N   \" at (21.527, 3.349, 11.315),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1706, \"H   \" at (22.079, 3.068, 10.517),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1707, \"CA  \" at (21.911, 4.567, 12.031),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1708, \"C   \" at (22.439, 4.249, 13.426),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1709, \"O   \" at (22.886, 3.145, 13.708),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1710, \"N   \" at (22.369, 5.245, 14.318),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1711, \"CD  \" at (21.824, 6.582, 14.029),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1712, \"CG  \" at (22.112, 7.356, 15.292),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1713, \"CB  \" at (23.326, 6.637, 15.901),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1714, \"CA  \" at (23.019, 5.157, 15.632),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1715, \"C   \" at (22.140, 4.594, 16.755),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1716, \"O   \" at (22.519, 4.632, 17.912),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1717, \"N   \" at (20.962, 4.101, 16.401),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1718, \"H   \" at (20.729, 4.069, 15.419),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1719, \"CA  \" at (19.918, 3.734, 17.382),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1720, \"CB  \" at (18.564, 3.705, 16.669),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1721, \"CG  \" at (18.240, 5.029, 16.033),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1722, \"CD1 \" at (18.032, 6.147, 16.818),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1723, \"CE1 \" at (17.765, 7.385, 16.245),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1724, \"CZ  \" at (17.768, 7.527, 14.878),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1725, \"CE2 \" at (18.029, 6.435, 14.090),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1726, \"CD2 \" at (18.215, 5.184, 14.655),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1727, \"C   \" at (20.311, 2.438, 18.092),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1728, \"O   \" at (21.033, 1.590, 17.516),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1729, \"N   \" at (19.831, 2.307, 19.329),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1730, \"H   \" at (19.324, 3.090, 19.716),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1731, \"CA  \" at (20.065, 1.121, 20.196),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1732, \"CB  \" at (21.066, 1.476, 21.313),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1733, \"CG1 \" at (22.400, 1.853, 20.698),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1734, \"CG2 \" at (20.557, 2.578, 22.231),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1735, \"C   \" at (18.728, 0.625, 20.746),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1736, \"O   \" at (17.764, 1.428, 20.835),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1737, \"N   \" at (18.676, -0.649, 21.110),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1738, \"H   \" at (19.467, -1.242, 20.904),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1739, \"CA  \" at (17.443, -1.281, 21.653),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1740, \"CB  \" at (17.287, -2.732, 21.192),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1741, \"CG  \" at (18.477, -3.652, 21.405),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1742, \"OD1 \" at (19.592, -3.150, 21.812),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1743, \"OD2 \" at (18.327, -4.844, 21.113),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1744, \"C   \" at (17.420, -1.086, 23.181),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1745, \"O   \" at (17.455, -2.077, 23.946),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1746, \"N   \" at (17.363, 0.168, 23.617),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1747, \"H   \" at (17.605, 0.908, 22.974),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1748, \"CA  \" at (17.099, 0.525, 25.034),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1749, \"CB  \" at (18.398, 0.604, 25.843),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1750, \"CG  \" at (19.276, 1.793, 25.502),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1751, \"CD  \" at (20.533, 1.851, 26.358),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1752, \"NE  \" at (20.274, 2.131, 27.772),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1753, \"HE  \" at (19.381, 1.824, 28.130),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1754, \"CZ  \" at (21.115, 2.747, 28.603),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1755, \"NH1 \" at (22.297, 3.166, 28.181),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1756, \"HH11\" at (22.568, 3.019, 27.219),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1757, \"HH12\" at (22.923, 3.631, 28.823),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1758, \"NH2 \" at (20.771, 2.947, 29.865),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1759, \"HH21\" at (19.870, 2.632, 30.196),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1760, \"HH22\" at (21.411, 3.414, 30.492),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1761, \"C   \" at (16.263, 1.807, 25.012),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1762, \"O   \" at (16.343, 2.568, 24.016),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1763, \"N   \" at (15.422, 1.970, 26.025),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1764, \"H   \" at (15.374, 1.227, 26.707),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1765, \"CA  \" at (14.490, 3.115, 26.166),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1766, \"CB  \" at (13.260, 2.649, 26.949),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1767, \"CG  \" at (12.135, 3.662, 27.023),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1768, \"CD  \" at (11.018, 3.207, 27.936),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1769, \"OE1 \" at (10.475, 3.987, 28.717),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1770, \"NE2 \" at (10.669, 1.931, 27.861),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1771, \"HE21\" at (9.928, 1.578, 28.450),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1772, \"HE22\" at (11.145, 1.318, 27.215),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1773, \"C   \" at (15.271, 4.261, 26.819),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1774, \"O   \" at (15.263, 4.355, 28.064),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1775, \"N   \" at (15.956, 5.061, 25.995),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1776, \"H   \" at (15.885, 4.851, 25.010),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1777, \"CA  \" at (16.795, 6.215, 26.411),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1778, \"CB  \" at (18.296, 5.933, 26.256),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1779, \"CG2 \" at (18.790, 4.866, 27.208),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1780, \"OG1 \" at (18.551, 5.569, 24.896),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1781, \"HG1 \" at (19.487, 5.389, 24.783),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1782, \"C   \" at (16.464, 7.435, 25.556),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1783, \"O   \" at (15.654, 7.306, 24.628),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1784, \"N   \" at (17.116, 8.559, 25.854),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1785, \"H   \" at (17.569, 8.598, 26.756),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1786, \"CA  \" at (17.174, 9.757, 24.988),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1787, \"CB  \" at (17.806, 10.917, 25.727),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1788, \"C   \" at (17.960, 9.389, 23.729),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1789, \"O   \" at (19.201, 9.341, 23.803),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1790, \"N   \" at (17.252, 9.064, 22.646),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1791, \"H   \" at (16.271, 8.864, 22.782),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1792, \"CA  \" at (17.803, 8.980, 21.271),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1793, \"CB  \" at (17.659, 7.583, 20.677),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1794, \"CG  \" at (17.781, 6.485, 21.697),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1795, \"CD  \" at (17.882, 5.139, 21.034),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1796, \"OE1 \" at (18.705, 4.910, 20.153),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1797, \"NE2 \" at (17.105, 4.208, 21.541),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1798, \"HE21\" at (17.116, 3.277, 21.150),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1799, \"HE22\" at (16.501, 4.428, 22.320),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1800, \"C   \" at (17.032, 9.972, 20.403),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1801, \"O   \" at (15.822, 9.767, 20.190),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1802, \"N   \" at (17.693, 11.045, 19.982),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1803, \"H   \" at (18.624, 11.208, 20.338),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1804, \"CA  \" at (17.105, 12.049, 19.073),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1805, \"CB  \" at (17.441, 13.447, 19.516),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1806, \"C   \" at (17.601, 11.769, 17.652),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1807, \"O   \" at (18.793, 11.439, 17.458),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1808, \"N   \" at (16.700, 11.913, 16.696),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1809, \"H   \" at (15.752, 12.091, 16.995),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1810, \"CA  \" at (16.965, 11.782, 15.247),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1811, \"CB  \" at (15.681, 11.507, 14.516),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1812, \"C   \" at (17.637, 13.058, 14.730),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1813, \"O   \" at (17.341, 14.172, 15.225),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1814, \"N   \" at (18.515, 12.901, 13.748),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1815, \"H   \" at (18.772, 11.966, 13.466),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1816, \"CA  \" at (19.135, 14.035, 13.048),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1817, \"C   \" at (18.164, 14.668, 12.067),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1818, \"O   \" at (16.979, 14.275, 12.041),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1819, \"N   \" at (18.658, 15.604, 11.266),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1820, \"H   \" at (19.641, 15.822, 11.349),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1821, \"CA  \" at (17.852, 16.354, 10.270),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1822, \"CB  \" at (18.730, 17.300, 9.444),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1823, \"CG2 \" at (17.944, 18.196, 8.518),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1824, \"OG1 \" at (19.468, 18.072, 10.384),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1825, \"HG1 \" at (20.039, 18.686, 9.916),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1826, \"C   \" at (17.158, 15.370, 9.331),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1827, \"O   \" at (17.868, 14.528, 8.745),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1828, \"N   \" at (15.840, 15.506, 9.148),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1829, \"H   \" at (15.295, 16.070, 9.784),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1830, \"CA  \" at (15.122, 14.719, 8.114),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1831, \"CB  \" at (13.695, 14.392, 8.527),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1832, \"CG  \" at (13.106, 13.210, 7.763),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1833, \"OD1 \" at (13.819, 12.560, 6.940),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1834, \"OD2 \" at (11.950, 12.907, 8.046),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1835, \"C   \" at (15.232, 15.461, 6.778),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1836, \"O   \" at (14.351, 16.259, 6.435),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1837, \"N   \" at (16.280, 15.160, 6.033),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1838, \"H   \" at (16.942, 14.502, 6.419),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1839, \"CA  \" at (16.597, 15.794, 4.737),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1840, \"CB  \" at (18.098, 15.791, 4.436),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1841, \"CG2 \" at (18.894, 16.507, 5.498),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1842, \"OG1 \" at (18.561, 14.453, 4.352),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1843, \"HG1 \" at (19.502, 14.451, 4.163),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1844, \"C   \" at (15.781, 15.101, 3.648),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1845, \"O   \" at (15.370, 13.941, 3.837),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1846, \"N   \" at (15.460, 15.849, 2.601),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1847, \"H   \" at (15.724, 16.824, 2.602),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1848, \"CA  \" at (14.633, 15.346, 1.477),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1849, \"CB  \" at (13.858, 16.494, 0.829),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1850, \"CG2 \" at (12.956, 16.021, -0.293),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1851, \"OG1 \" at (13.063, 17.081, 1.858),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1852, \"HG1 \" at (12.556, 17.811, 1.494),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1853, \"C   \" at (15.527, 14.589, 0.492),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1854, \"O   \" at (16.609, 15.098, 0.179),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1855, \"N   \" at (15.049, 13.450, -0.033),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1856, \"H   \" at (14.142, 13.131, 0.277),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1857, \"CA  \" at (15.819, 12.585, -0.959),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1858, \"CB  \" at (15.380, 11.118, -0.815),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1859, \"CG2 \" at (16.209, 10.225, -1.723),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1860, \"CG1 \" at (15.399, 10.640, 0.647),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1861, \"CD1 \" at (14.374, 9.558, 0.943),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1862, \"C   \" at (15.661, 13.129, -2.385),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1863, \"O   \" at (14.689, 12.758, -3.106),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1864, \"N   \" at (16.587, 13.982, -2.800),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1865, \"H   \" at (17.396, 14.109, -2.209),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1866, \"CA  \" at (16.499, 14.775, -4.051),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1867, \"CB  \" at (17.782, 15.587, -4.245),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1868, \"CG2 \" at (17.707, 16.527, -5.436),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1869, \"OG1 \" at (17.963, 16.257, -2.997),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1870, \"HG1 \" at (18.757, 16.795, -3.035),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1871, \"C   \" at (16.282, 13.850, -5.247),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1872, \"O   \" at (15.417, 14.159, -6.096),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1873, \"N   \" at (17.055, 12.791, -5.385),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1874, \"H   \" at (17.785, 12.603, -4.713),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1875, \"CA  \" at (16.967, 11.926, -6.590),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1876, \"CB  \" at (18.052, 10.835, -6.649),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1877, \"CG1 \" at (17.903, 9.826, -5.528),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1878, \"CG2 \" at (18.105, 10.128, -8.007),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1879, \"C   \" at (15.537, 11.347, -6.666),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1880, \"O   \" at (15.021, 11.171, -7.798),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1881, \"N   \" at (14.903, 11.047, -5.537),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1882, \"H   \" at (15.388, 11.158, -4.658),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1883, \"CA  \" at (13.535, 10.473, -5.518),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1884, \"CB  \" at (13.177, 9.911, -4.145),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1885, \"CG  \" at (13.949, 8.649, -3.831),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1886, \"OD1 \" at (14.781, 8.205, -4.628),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1887, \"ND2 \" at (13.642, 8.058, -2.686),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1888, \"HD21\" at (14.120, 7.211, -2.415),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1889, \"HD22\" at (12.931, 8.458, -2.090),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1890, \"C   \" at (12.563, 11.552, -5.967),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1891, \"O   \" at (11.561, 11.233, -6.681),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1892, \"N   \" at (12.707, 12.770, -5.495),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1893, \"H   \" at (13.411, 12.973, -4.800),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1894, \"CA  \" at (11.793, 13.870, -5.918),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1895, \"CB  \" at (12.109, 15.207, -5.222),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1896, \"CG1 \" at (11.218, 16.317, -5.783),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1897, \"CG2 \" at (11.942, 15.090, -3.703),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1898, \"C   \" at (11.888, 14.008, -7.440),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1899, \"O   \" at (10.820, 14.098, -8.134),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1900, \"N   \" at (13.092, 14.014, -7.999),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1901, \"H   \" at (13.926, 13.980, -7.431),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1902, \"CA  \" at (13.248, 14.124, -9.478),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1903, \"CB  \" at (14.719, 14.189, -9.880),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1904, \"CG  \" at (15.424, 15.469, -9.440),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1905, \"CD1 \" at (16.937, 15.318, -9.479),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1906, \"CD2 \" at (14.995, 16.620, -10.313),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1907, \"C   \" at (12.559, 12.927, -10.137),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1908, \"O   \" at (11.845, 13.140, -11.171),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1909, \"N   \" at (12.755, 11.713, -9.636),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1910, \"H   \" at (13.391, 11.578, -8.863),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1911, \"CA  \" at (12.106, 10.517, -10.231),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1912, \"CB  \" at (12.459, 9.277, -9.455),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1913, \"C   \" at (10.594, 10.737, -10.274),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1914, \"O   \" at (9.948, 10.457, -11.332),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1915, \"N   \" at (10.035, 11.267, -9.203),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1916, \"H   \" at (10.610, 11.471, -8.398),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1917, \"CA  \" at (8.568, 11.468, -9.090),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1918, \"CB  \" at (8.240, 11.735, -7.632),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1919, \"CG  \" at (6.862, 12.219, -7.315),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1920, \"CD1 \" at (5.721, 11.481, -7.151),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1921, \"NE1 \" at (4.702, 12.298, -6.754),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1922, \"HE1 \" at (3.759, 11.997, -6.552),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1923, \"CE2 \" at (5.158, 13.591, -6.683),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1924, \"CZ2 \" at (4.506, 14.778, -6.347),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1925, \"CH2 \" at (5.247, 15.937, -6.347),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1926, \"CZ3 \" at (6.601, 15.937, -6.674),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1927, \"CE3 \" at (7.256, 14.765, -6.982),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1928, \"CD2 \" at (6.517, 13.574, -7.040),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1929, \"C   \" at (8.113, 12.568, -10.045),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1930, \"O   \" at (6.990, 12.442, -10.616),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1931, \"N   \" at (8.918, 13.572, -10.311),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1932, \"H   \" at (9.793, 13.664, -9.816),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1933, \"CA  \" at (8.557, 14.613, -11.295),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1934, \"CB  \" at (9.552, 15.773, -11.200),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1935, \"CG  \" at (9.455, 16.680, -9.961),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1936, \"CD1 \" at (10.549, 17.709, -10.016),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1937, \"CD2 \" at (8.081, 17.371, -9.897),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1938, \"C   \" at (8.557, 13.975, -12.690),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1939, \"O   \" at (7.627, 14.316, -13.525),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1940, \"N   \" at (9.486, 13.065, -12.990),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1941, \"H   \" at (10.270, 12.919, -12.370),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1942, \"CA  \" at (9.450, 12.310, -14.272),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1943, \"CB  \" at (10.663, 11.403, -14.467),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1944, \"CG  \" at (11.874, 12.123, -14.980),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1945, \"CD1 \" at (11.958, 12.552, -16.283),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1946, \"CE1 \" at (13.061, 13.207, -16.775),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1947, \"CZ  \" at (14.113, 13.492, -15.930),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1948, \"OH  \" at (15.211, 14.155, -16.398),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1949, \"HH  \" at (15.147, 14.376, -17.330),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1950, \"CE2 \" at (14.039, 13.093, -14.610),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1951, \"CD2 \" at (12.928, 12.415, -14.135),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 1952, \"C   \" at (8.144, 11.511, -14.336),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1953, \"O   \" at (7.494, 11.548, -15.398),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1954, \"N   \" at (7.754, 10.836, -13.257),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1955, \"H   \" at (8.368, 10.798, -12.456),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1956, \"CA  \" at (6.483, 10.077, -13.205),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1957, \"CB  \" at (6.311, 9.404, -11.861),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1958, \"C   \" at (5.305, 11.012, -13.509),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1959, \"O   \" at (4.361, 10.571, -14.210),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1960, \"N   \" at (5.319, 12.236, -12.987),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1961, \"H   \" at (6.091, 12.474, -12.380),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1962, \"CA  \" at (4.252, 13.241, -13.193),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1963, \"CB  \" at (4.487, 14.474, -12.372),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1964, \"C   \" at (4.180, 13.580, -14.681),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1965, \"O   \" at (3.044, 13.575, -15.232),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1966, \"N   \" at (5.315, 13.761, -15.328),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1967, \"H   \" at (6.196, 13.725, -14.836),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1968, \"CA  \" at (5.327, 14.129, -16.771),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1969, \"CB  \" at (6.710, 14.557, -17.291),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1970, \"CG1 \" at (6.689, 14.773, -18.793),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1971, \"CG2 \" at (7.202, 15.813, -16.591),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1972, \"C   \" at (4.764, 12.963, -17.580),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1973, \"O   \" at (3.920, 13.227, -18.489),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1974, \"N   \" at (5.183, 11.736, -17.271),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1975, \"H   \" at (5.903, 11.629, -16.571),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1976, \"CA  \" at (4.702, 10.518, -17.981),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1977, \"CB  \" at (5.387, 9.243, -17.439),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1978, \"CG2 \" at (4.654, 7.974, -17.895),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1979, \"CG1 \" at (6.864, 9.209, -17.845),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1980, \"CD1 \" at (7.741, 8.363, -16.948),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1981, \"C   \" at (3.183, 10.503, -17.836),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1982, \"O   \" at (2.548, 10.105, -18.791),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1983, \"N   \" at (2.631, 10.991, -16.718),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1984, \"H   \" at (3.239, 11.339, -15.990),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1985, \"CA  \" at (1.162, 10.930, -16.446),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1986, \"CB  \" at (0.899, 10.627, -14.971),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1987, \"CG  \" at (0.874, 9.137, -14.704),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1988, \"OD1 \" at (-0.192, 8.544, -14.605),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1989, \"ND2 \" at (2.049, 8.531, -14.607),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1990, \"HD21\" at (2.088, 7.537, -14.430),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1991, \"HD22\" at (2.900, 9.066, -14.711),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1992, \"C   \" at (0.394, 12.189, -16.896),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1993, \"O   \" at (-0.829, 12.228, -16.657),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1994, \"N   \" at (1.054, 13.177, -17.509),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 1995, \"H   \" at (2.059, 13.096, -17.576),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 1996, \"CA  \" at (0.408, 14.370, -18.090),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1997, \"C   \" at (0.387, 15.585, -17.179),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 1998, \"O   \" at (-0.125, 16.634, -17.626),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 1999, \"N   \" at (0.950, 15.494, -15.964),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2000, \"H   \" at (1.283, 14.602, -15.627),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2001, \"CA  \" at (1.064, 16.671, -15.070),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2002, \"CB  \" at (1.044, 16.279, -13.587),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2003, \"CG  \" at (-0.330, 16.054, -12.977),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2004, \"OD1 \" at (-1.326, 16.099, -13.722),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2005, \"OD2 \" at (-0.398, 15.820, -11.751),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2006, \"C   \" at (2.381, 17.349, -15.461),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2007, \"O   \" at (3.441, 16.735, -15.209),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2008, \"N   \" at (2.307, 18.505, -16.132),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2009, \"H   \" at (1.402, 18.951, -16.184),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2010, \"CA  \" at (3.440, 19.122, -16.871),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2011, \"CB  \" at (3.269, 18.845, -18.374),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2012, \"CG  \" at (3.784, 17.471, -18.791),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2013, \"CD  \" at (4.237, 17.377, -20.240),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2014, \"NE  \" at (3.063, 17.239, -21.076),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2015, \"HE  \" at (2.781, 16.295, -21.297),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2016, \"CZ  \" at (2.336, 18.247, -21.553),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2017, \"NH1 \" at (2.668, 19.511, -21.344),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2018, \"HH11\" at (3.495, 19.731, -20.808),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2019, \"HH12\" at (2.092, 20.250, -21.721),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2020, \"NH2 \" at (1.263, 17.979, -22.265),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2021, \"HH21\" at (1.004, 17.019, -22.441),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2022, \"HH22\" at (0.703, 18.735, -22.633),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2023, \"C   \" at (3.557, 20.627, -16.575),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2024, \"O   \" at (4.505, 21.268, -17.093),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2025, \"N   \" at (2.692, 21.175, -15.719),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2026, \"H   \" at (2.007, 20.575, -15.282),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2027, \"CA  \" at (2.607, 22.640, -15.472),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2028, \"CB  \" at (1.426, 22.994, -14.561),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2029, \"CG  \" at (1.473, 22.445, -13.169),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2030, \"CD1 \" at (0.791, 21.362, -12.688),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2031, \"NE1 \" at (1.093, 21.167, -11.362),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2032, \"HE1 \" at (0.754, 20.401, -10.797),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2033, \"CE2 \" at (1.950, 22.144, -10.942),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2034, \"CZ2 \" at (2.528, 22.352, -9.685),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2035, \"CH2 \" at (3.372, 23.433, -9.552),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2036, \"CZ3 \" at (3.652, 24.268, -10.635),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2037, \"CE3 \" at (3.108, 24.040, -11.883),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2038, \"CD2 \" at (2.228, 22.966, -12.055),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2039, \"C   \" at (3.931, 23.183, -14.929),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2040, \"O   \" at (4.225, 24.348, -15.186),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2041, \"N   \" at (4.686, 22.358, -14.208),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2042, \"H   \" at (4.361, 21.408, -14.097),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2043, \"CA  \" at (5.926, 22.768, -13.492),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2044, \"CB  \" at (6.135, 21.858, -12.279),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2045, \"CG  \" at (6.174, 20.396, -12.630),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2046, \"CD1 \" at (7.320, 19.823, -13.154),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2047, \"CE1 \" at (7.334, 18.485, -13.526),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2048, \"CZ  \" at (6.191, 17.725, -13.414),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2049, \"CE2 \" at (5.041, 18.287, -12.909),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2050, \"CD2 \" at (5.023, 19.622, -12.546),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2051, \"C   \" at (7.138, 22.753, -14.438),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2052, \"O   \" at (8.206, 23.250, -14.074),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2053, \"N   \" at (7.009, 22.225, -15.652),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2054, \"H   \" at (6.174, 21.724, -15.919),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2055, \"CA  \" at (8.118, 22.324, -16.639),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2056, \"CB  \" at (7.799, 21.456, -17.855),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2057, \"CG  \" at (7.718, 19.965, -17.545),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2058, \"CD1 \" at (7.284, 19.207, -18.792),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2059, \"CD2 \" at (9.058, 19.444, -16.999),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2060, \"C   \" at (8.294, 23.790, -17.032),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2061, \"O   \" at (7.290, 24.437, -17.386),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2062, \"N   \" at (9.520, 24.297, -16.953),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2063, \"H   \" at (10.263, 23.706, -16.610),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2064, \"CA  \" at (9.832, 25.720, -17.251),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2065, \"CB  \" at (10.289, 26.442, -15.986),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2066, \"CG  \" at (11.549, 25.835, -15.406),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2067, \"OD1 \" at (12.447, 25.388, -16.130),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2068, \"ND2 \" at (11.633, 25.828, -14.090),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2069, \"HD21\" at (12.449, 25.437, -13.641),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2070, \"HD22\" at (10.881, 26.214, -13.537),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2071, \"C   \" at (10.870, 25.809, -18.379),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2072, \"O   \" at (11.303, 24.776, -18.877),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2073, \"N   \" at (11.256, 27.027, -18.761),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2074, \"H   \" at (10.800, 27.827, -18.347),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2075, \"CA  \" at (12.202, 27.258, -19.883),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2076, \"CB  \" at (11.746, 28.474, -20.701),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2077, \"CG  \" at (11.969, 29.842, -20.072),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2078, \"CD  \" at (11.181, 30.878, -20.868),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2079, \"NE  \" at (11.555, 32.276, -20.645),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2080, \"HE  \" at (11.243, 32.667, -19.767),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2081, \"CZ  \" at (12.271, 33.051, -21.472),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2082, \"NH1 \" at (12.520, 34.306, -21.141),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2083, \"HH11\" at (12.170, 34.674, -20.268),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2084, \"HH12\" at (13.059, 34.892, -21.763),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2085, \"NH2 \" at (12.756, 32.585, -22.608),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2086, \"HH21\" at (12.589, 31.624, -22.868),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2087, \"HH22\" at (13.292, 33.192, -23.212),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2088, \"C   \" at (13.646, 27.328, -19.346),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2089, \"O   \" at (14.551, 27.671, -20.132),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2090, \"N   \" at (13.877, 26.973, -18.073),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2091, \"H   \" at (13.110, 26.627, -17.514),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2092, \"CA  \" at (15.211, 27.097, -17.436),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2093, \"CB  \" at (15.098, 27.513, -15.966),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2094, \"CG  \" at (14.629, 28.928, -15.741),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2095, \"CD1 \" at (13.295, 29.267, -15.892),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2096, \"CE1 \" at (12.870, 30.574, -15.688),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2097, \"CZ  \" at (13.776, 31.549, -15.321),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2098, \"CE2 \" at (15.106, 31.227, -15.170),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2099, \"CD2 \" at (15.531, 29.924, -15.384),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2100, \"C   \" at (15.991, 25.780, -17.510),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2101, \"O   \" at (15.423, 24.688, -17.637),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2102, \"N   \" at (17.314, 25.912, -17.404),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2103, \"H   \" at (17.720, 26.788, -17.700),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2104, \"CA  \" at (18.229, 24.810, -17.003),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2105, \"CB  \" at (19.019, 24.273, -18.203),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2106, \"CG2 \" at (20.148, 25.193, -18.607),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2107, \"OG1 \" at (19.522, 22.963, -17.914),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2108, \"HG1 \" at (20.015, 22.635, -18.670),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2109, \"C   \" at (19.112, 25.301, -15.853),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2110, \"O   \" at (18.976, 26.451, -15.404),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2111, \"N   \" at (19.970, 24.413, -15.371),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2112, \"H   \" at (19.924, 23.475, -15.742),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2113, \"CA  \" at (20.910, 24.683, -14.248),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2114, \"CB  \" at (20.197, 24.530, -12.896),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2115, \"CG2 \" at (19.765, 23.109, -12.607),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2116, \"OG1 \" at (21.069, 24.998, -11.868),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2117, \"HG1 \" at (20.636, 24.908, -11.016),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2118, \"C   \" at (22.130, 23.782, -14.392),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2119, \"O   \" at (22.230, 23.049, -15.372),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2120, \"N   \" at (23.049, 23.892, -13.432),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2121, \"H   \" at (22.964, 24.659, -12.781),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2122, \"CA  \" at (24.218, 22.995, -13.309),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2123, \"CB  \" at (25.540, 23.764, -13.354),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2124, \"CG2 \" at (25.698, 24.568, -14.620),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2125, \"OG1 \" at (25.608, 24.627, -12.217),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2126, \"HG1 \" at (26.434, 25.115, -12.235),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2127, \"C   \" at (24.064, 22.220, -12.015),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2128, \"O   \" at (23.316, 22.670, -11.146),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2129, \"N   \" at (24.832, 21.144, -11.869),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2130, \"H   \" at (25.404, 20.808, -12.631),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2131, \"CA  \" at (24.830, 20.378, -10.603),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2132, \"CB  \" at (25.780, 19.200, -10.802),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2133, \"CG  \" at (25.464, 17.902, -10.083),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2134, \"CD1 \" at (24.002, 17.538, -10.207),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2135, \"CD2 \" at (26.354, 16.788, -10.624),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2136, \"C   \" at (25.258, 21.312, -9.453),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2137, \"O   \" at (24.591, 21.312, -8.385),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2138, \"N   \" at (26.299, 22.125, -9.643),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2139, \"H   \" at (26.838, 22.085, -10.497),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2140, \"CA  \" at (26.795, 22.989, -8.534),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2141, \"CB  \" at (28.195, 23.533, -8.833),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2142, \"CG  \" at (29.277, 22.481, -8.700),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2143, \"OD1 \" at (29.032, 21.393, -8.185),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2144, \"ND2 \" at (30.470, 22.788, -9.181),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2145, \"HD21\" at (31.225, 22.120, -9.116),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2146, \"HD22\" at (30.621, 23.689, -9.611),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2147, \"C   \" at (25.737, 24.066, -8.228),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2148, \"O   \" at (25.472, 24.324, -7.038),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2149, \"N   \" at (25.130, 24.686, -9.238),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2150, \"H   \" at (25.405, 24.532, -10.198),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2151, \"CA  \" at (24.127, 25.749, -8.953),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2152, \"CB  \" at (23.802, 26.563, -10.204),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2153, \"CG  \" at (24.632, 27.837, -10.290),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2154, \"OD1 \" at (25.879, 27.738, -10.226),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2155, \"OD2 \" at (24.022, 28.926, -10.385),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2156, \"C   \" at (22.893, 25.125, -8.281),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2157, \"O   \" at (22.386, 25.682, -7.290),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2158, \"N   \" at (22.417, 23.991, -8.780),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2159, \"H   \" at (22.818, 23.593, -9.617),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2160, \"CA  \" at (21.268, 23.305, -8.160),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2161, \"CB  \" at (20.913, 22.032, -8.913),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2162, \"CG  \" at (19.797, 21.276, -8.238),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2163, \"CD1 \" at (18.478, 21.675, -8.379),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2164, \"CE1 \" at (17.476, 21.016, -7.687),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2165, \"CZ  \" at (17.771, 19.984, -6.834),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2166, \"CE2 \" at (19.079, 19.598, -6.654),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2167, \"CD2 \" at (20.088, 20.257, -7.334),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2168, \"C   \" at (21.610, 22.987, -6.699),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2169, \"O   \" at (20.778, 23.204, -5.811),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2170, \"N   \" at (22.820, 22.488, -6.455),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2171, \"H   \" at (23.462, 22.320, -7.216),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2172, \"CA  \" at (23.191, 22.005, -5.103),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2173, \"CB  \" at (24.476, 21.180, -5.137),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2174, \"CG  \" at (24.158, 19.757, -5.536),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2175, \"OD1 \" at (23.028, 19.306, -5.307),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2176, \"ND2 \" at (25.129, 19.043, -6.086),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2177, \"HD21\" at (24.954, 18.088, -6.365),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2178, \"HD22\" at (26.040, 19.457, -6.223),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2179, \"C   \" at (23.231, 23.146, -4.089),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2180, \"O   \" at (22.980, 22.837, -2.918),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2181, \"N   \" at (23.520, 24.389, -4.498),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2182, \"H   \" at (23.791, 24.551, -5.457),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2183, \"CA  \" at (23.464, 25.555, -3.573),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2184, \"CB  \" at (23.883, 26.830, -4.303),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2185, \"CG  \" at (25.366, 26.985, -4.605),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2186, \"CD1 \" at (25.595, 28.265, -5.402),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2187, \"CD2 \" at (26.200, 26.990, -3.326),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2188, \"C   \" at (22.023, 25.677, -3.071),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2189, \"O   \" at (21.821, 25.920, -1.825),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2190, \"N   \" at (21.072, 25.498, -3.996),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2191, \"H   \" at (21.356, 25.400, -4.960),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2192, \"CA  \" at (19.614, 25.547, -3.690),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2193, \"CB  \" at (18.786, 25.657, -4.980),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2194, \"CG1 \" at (17.298, 25.518, -4.688),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2195, \"CG2 \" at (19.066, 26.962, -5.696),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2196, \"C   \" at (19.209, 24.337, -2.836),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2197, \"O   \" at (18.512, 24.541, -1.830),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2198, \"N   \" at (19.616, 23.120, -3.198),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2199, \"H   \" at (20.085, 23.007, -4.085),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2200, \"CA  \" at (19.336, 21.904, -2.388),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2201, \"CB  \" at (20.045, 20.697, -2.966),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2202, \"C   \" at (19.739, 22.160, -0.927),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2203, \"O   \" at (18.945, 21.872, -0.014),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2204, \"N   \" at (20.928, 22.717, -0.702),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2205, \"H   \" at (21.509, 22.991, -1.482),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2206, \"CA  \" at (21.461, 22.901, 0.672),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2207, \"CB  \" at (22.866, 23.505, 0.662),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2208, \"CG  \" at (23.535, 23.463, 2.019),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2209, \"SD  \" at (25.335, 23.451, 1.849),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 2210, \"CE  \" at (25.630, 21.721, 1.488),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2211, \"C   \" at (20.493, 23.793, 1.459),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2212, \"O   \" at (20.140, 23.419, 2.584),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2213, \"N   \" at (20.035, 24.901, 0.872),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2214, \"H   \" at (20.328, 25.116, -0.070),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2215, \"CA  \" at (19.162, 25.872, 1.576),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2216, \"CB  \" at (18.815, 27.091, 0.717),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2217, \"CG  \" at (17.943, 28.098, 1.453),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2218, \"CD  \" at (17.991, 29.498, 0.901),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2219, \"CE  \" at (17.088, 29.671, -0.298),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2220, \"NZ  \" at (16.978, 31.095, -0.685),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2221, \"HZ1 \" at (17.894, 31.452, -0.917),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2222, \"HZ2 \" at (16.370, 31.180, -1.487),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2223, \"HZ3 \" at (16.595, 31.625, 0.085),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2224, \"C   \" at (17.872, 25.195, 2.051),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2225, \"O   \" at (17.378, 25.587, 3.118),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2226, \"N   \" at (17.336, 24.247, 1.276),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2227, \"H   \" at (17.817, 24.023, 0.416),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2228, \"CA  \" at (16.017, 23.609, 1.533),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2229, \"CB  \" at (15.210, 23.569, 0.232),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2230, \"CG  \" at (14.767, 24.943, -0.195),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2231, \"CD1 \" at (13.693, 25.566, 0.416),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2232, \"CE1 \" at (13.309, 26.850, 0.062),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2233, \"CZ  \" at (14.048, 27.561, -0.871),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2234, \"OH  \" at (13.662, 28.832, -1.209),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2235, \"HH  \" at (12.875, 29.122, -0.742),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2236, \"CE2 \" at (15.165, 26.971, -1.443),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2237, \"CD2 \" at (15.501, 25.675, -1.112),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2238, \"C   \" at (16.177, 22.237, 2.200),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2239, \"O   \" at (15.188, 21.525, 2.290),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2240, \"N   \" at (17.345, 21.925, 2.773),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2241, \"H   \" at (18.115, 22.574, 2.694),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2242, \"CA  \" at (17.592, 20.610, 3.434),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2243, \"CB  \" at (16.827, 20.488, 4.751),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2244, \"CG  \" at (17.403, 21.340, 5.862),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2245, \"OD1 \" at (18.500, 21.880, 5.756),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2246, \"ND2 \" at (16.659, 21.466, 6.941),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2247, \"HD21\" at (16.990, 22.022, 7.717),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2248, \"HD22\" at (15.761, 21.006, 6.988),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2249, \"C   \" at (17.261, 19.450, 2.482),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2250, \"O   \" at (16.643, 18.457, 2.918),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2251, \"N   \" at (17.666, 19.588, 1.223),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2252, \"H   \" at (17.925, 20.519, 0.929),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2253, \"CA  \" at (17.703, 18.498, 0.219),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2254, \"CB  \" at (17.332, 19.068, -1.148),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2255, \"CG  \" at (15.851, 19.059, -1.450),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2256, \"CD1 \" at (14.925, 19.676, -0.625),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2257, \"CE1 \" at (13.558, 19.626, -0.897),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2258, \"CZ  \" at (13.101, 18.970, -2.028),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2259, \"OH  \" at (11.760, 18.908, -2.332),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2260, \"HH  \" at (11.208, 19.358, -1.688),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2261, \"CE2 \" at (14.013, 18.363, -2.869),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2262, \"CD2 \" at (15.369, 18.401, -2.571),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2263, \"C   \" at (19.105, 17.864, 0.233),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2264, \"O   \" at (20.120, 18.591, 0.427),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2265, \"N   \" at (19.168, 16.553, 0.001),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2266, \"H   \" at (18.302, 16.033, 0.013),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2267, \"CA  \" at (20.438, 15.807, -0.229),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2268, \"CB  \" at (20.182, 14.306, -0.433),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2269, \"CG  \" at (19.733, 13.580, 0.833),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2270, \"CD  \" at (20.800, 13.393, 1.905),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2271, \"OE1 \" at (21.659, 12.510, 1.733),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2272, \"OE2 \" at (20.748, 14.119, 2.915),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2273, \"C   \" at (21.125, 16.411, -1.447),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2274, \"O   \" at (20.476, 16.754, -2.439),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2275, \"N   \" at (22.461, 16.546, -1.451),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2276, \"CD  \" at (23.357, 16.337, -0.301),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2277, \"CG  \" at (24.636, 17.007, -0.752),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2278, \"CB  \" at (24.634, 16.938, -2.274),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2279, \"CA  \" at (23.159, 16.957, -2.663),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2280, \"C   \" at (22.950, 15.969, -3.815),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2281, \"O   \" at (22.900, 14.773, -3.569),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2282, \"N   \" at (22.806, 16.488, -5.032),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2283, \"H   \" at (22.735, 17.489, -5.150),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2284, \"CA  \" at (22.678, 15.628, -6.232),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2285, \"CB  \" at (21.766, 16.307, -7.261),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2286, \"CG  \" at (21.176, 15.373, -8.319),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2287, \"CD1 \" at (20.158, 14.424, -7.709),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2288, \"CD2 \" at (20.528, 16.166, -9.434),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2289, \"C   \" at (24.090, 15.366, -6.776),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2290, \"O   \" at (24.912, 16.326, -6.862),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2291, \"N   \" at (24.392, 14.102, -7.063),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2292, \"H   \" at (23.690, 13.405, -6.860),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2293, \"CA  \" at (25.696, 13.649, -7.611),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2294, \"CB  \" at (26.278, 12.519, -6.762),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2295, \"CG2 \" at (26.399, 12.879, -5.292),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2296, \"OG1 \" at (25.423, 11.394, -6.969),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2297, \"HG1 \" at (25.744, 10.649, -6.455),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2298, \"C   \" at (25.524, 13.189, -9.065),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2299, \"O   \" at (24.352, 12.964, -9.526),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2300, \"N   \" at (26.627, 13.057, -9.794),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2301, \"H   \" at (27.508, 13.394, -9.434),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2302, \"CA  \" at (26.596, 12.499, -11.173),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2303, \"CB  \" at (27.971, 12.537, -11.835),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2304, \"CG  \" at (27.944, 12.247, -13.336),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2305, \"CD  \" at (26.982, 13.117, -14.115),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2306, \"OE1 \" at (26.874, 14.322, -13.893),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2307, \"NE2 \" at (26.262, 12.513, -15.048),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2308, \"HE21\" at (25.604, 13.046, -15.598),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2309, \"HE22\" at (26.374, 11.522, -15.205),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2310, \"C   \" at (26.037, 11.065, -11.150),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2311, \"O   \" at (25.386, 10.698, -12.133),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2312, \"N   \" at (26.303, 10.283, -10.093),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2313, \"H   \" at (26.952, 10.629, -9.401),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2314, \"CA  \" at (25.740, 8.915, -9.913),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2315, \"CB  \" at (26.194, 8.245, -8.612),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2316, \"CG  \" at (27.589, 7.660, -8.679),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2317, \"OD1 \" at (28.154, 7.634, -9.790),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2318, \"OD2 \" at (28.118, 7.258, -7.599),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2319, \"C   \" at (24.209, 9.016, -9.957),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2320, \"O   \" at (23.593, 8.185, -10.637),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2321, \"N   \" at (23.632, 10.019, -9.288),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2322, \"H   \" at (24.221, 10.600, -8.708),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2323, \"CA  \" at (22.169, 10.290, -9.302),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2324, \"CB  \" at (21.778, 11.406, -8.341),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2325, \"CG  \" at (21.985, 11.052, -6.906),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2326, \"ND1 \" at (22.431, 11.972, -5.961),  was assigned atom type \"NA\" (rec_index= 6, atom_type= 6).\n",
            "Atom no. 2327, \"CE1 \" at (22.524, 11.378, -4.783),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2328, \"NE2 \" at (22.157, 10.088, -4.936),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2329, \"HE2 \" at (22.127, 9.384, -4.213),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2330, \"CD2 \" at (21.825, 9.880, -6.253),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2331, \"C   \" at (21.719, 10.639, -10.719),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2332, \"O   \" at (20.673, 10.093, -11.163),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2333, \"N   \" at (22.438, 11.526, -11.393),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2334, \"H   \" at (23.205, 11.996, -10.935),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2335, \"CA  \" at (22.096, 11.926, -12.790),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2336, \"CB  \" at (23.067, 12.986, -13.342),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2337, \"CG1 \" at (22.802, 13.273, -14.824),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2338, \"CG2 \" at (22.985, 14.254, -12.515),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2339, \"C   \" at (22.064, 10.670, -13.668),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2340, \"O   \" at (21.089, 10.511, -14.438),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2341, \"N   \" at (23.051, 9.784, -13.518),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2342, \"H   \" at (23.795, 10.026, -12.879),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2343, \"CA  \" at (23.184, 8.537, -14.314),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2344, \"CB  \" at (24.529, 7.848, -14.059),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2345, \"CG  \" at (25.705, 8.624, -14.634),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2346, \"OD1 \" at (25.472, 9.509, -15.489),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2347, \"OD2 \" at (26.846, 8.341, -14.231),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2348, \"C   \" at (21.991, 7.623, -14.047),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2349, \"O   \" at (21.474, 7.022, -15.028),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2350, \"N   \" at (21.521, 7.537, -12.808),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2351, \"H   \" at (21.964, 8.062, -12.068),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2352, \"CA  \" at (20.411, 6.605, -12.448),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2353, \"CB  \" at (20.297, 6.421, -10.921),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2354, \"CG2 \" at (19.018, 5.700, -10.530),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2355, \"CG1 \" at (21.516, 5.669, -10.393),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2356, \"CD1 \" at (21.721, 5.808, -8.900),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2357, \"C   \" at (19.122, 7.142, -13.082),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2358, \"O   \" at (18.236, 6.321, -13.443),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2359, \"N   \" at (19.006, 8.463, -13.227),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2360, \"H   \" at (19.740, 9.066, -12.883),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2361, \"CA  \" at (17.798, 9.096, -13.842),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2362, \"CB  \" at (17.706, 10.544, -13.353),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2363, \"CG  \" at (17.282, 10.713, -11.900),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2364, \"CD1 \" at (17.495, 12.147, -11.436),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2365, \"CD2 \" at (15.832, 10.294, -11.679),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2366, \"C   \" at (17.856, 9.041, -15.378),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2367, \"O   \" at (16.878, 9.474, -15.999),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2368, \"N   \" at (18.931, 8.515, -15.963),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2369, \"H   \" at (19.652, 8.162, -15.350),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2370, \"CA  \" at (19.140, 8.413, -17.420),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2371, \"C   \" at (17.941, 7.808, -18.143),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2372, \"O   \" at (17.459, 8.398, -19.103),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2373, \"N   \" at (17.473, 6.595, -17.770),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2374, \"CD  \" at (18.115, 5.682, -16.822),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2375, \"CG  \" at (17.580, 4.346, -17.284),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2376, \"CB  \" at (16.164, 4.648, -17.723),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2377, \"CA  \" at (16.334, 5.977, -18.463),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2378, \"C   \" at (15.055, 6.829, -18.476),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2379, \"O   \" at (14.412, 6.861, -19.504),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2380, \"N   \" at (14.723, 7.515, -17.385),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2381, \"H   \" at (15.280, 7.380, -16.554),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2382, \"CA  \" at (13.528, 8.392, -17.297),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2383, \"CB  \" at (13.221, 8.768, -15.847),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2384, \"CG  \" at (12.722, 7.620, -14.975),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2385, \"CD1 \" at (12.625, 8.054, -13.527),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2386, \"CD2 \" at (11.365, 7.134, -15.469),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2387, \"C   \" at (13.742, 9.619, -18.178),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2388, \"O   \" at (12.772, 10.040, -18.854),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2389, \"N   \" at (14.965, 10.133, -18.231),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2390, \"H   \" at (15.656, 9.772, -17.589),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2391, \"CA  \" at (15.352, 11.245, -19.126),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2392, \"CB  \" at (16.794, 11.643, -18.898),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2393, \"OG  \" at (17.143, 12.732, -19.736),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2394, \"HG  \" at (18.059, 12.974, -19.581),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2395, \"C   \" at (15.107, 10.824, -20.581),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2396, \"O   \" at (14.511, 11.608, -21.358),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2397, \"N   \" at (15.553, 9.627, -20.941),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2398, \"H   \" at (15.996, 9.051, -20.240),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2399, \"CA  \" at (15.495, 9.121, -22.331),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2400, \"CB  \" at (16.296, 7.847, -22.456),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2401, \"C   \" at (14.028, 8.914, -22.728),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2402, \"O   \" at (13.654, 9.244, -23.882),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2403, \"N   \" at (13.217, 8.396, -21.806),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2404, \"H   \" at (13.604, 8.169, -20.901),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2405, \"CA  \" at (11.795, 8.039, -22.076),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2406, \"CB  \" at (11.267, 7.185, -20.925),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2407, \"CG  \" at (9.797, 6.836, -21.024),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2408, \"CD  \" at (9.401, 5.830, -19.970),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2409, \"OE1 \" at (10.223, 5.054, -19.476),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2410, \"NE2 \" at (8.129, 5.846, -19.608),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2411, \"HE21\" at (7.798, 5.198, -18.907),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2412, \"HE22\" at (7.494, 6.506, -20.034),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2413, \"C   \" at (10.976, 9.322, -22.315),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2414, \"O   \" at (10.069, 9.290, -23.158),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2415, \"N   \" at (11.304, 10.424, -21.622),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2416, \"H   \" at (12.137, 10.372, -21.054),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2417, \"CA  \" at (10.498, 11.676, -21.581),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2418, \"CB  \" at (10.337, 12.248, -20.168),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2419, \"CG2 \" at (9.577, 11.295, -19.272),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2420, \"OG1 \" at (11.636, 12.567, -19.645),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2421, \"HG1 \" at (11.545, 12.926, -18.759),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2422, \"C   \" at (11.088, 12.753, -22.482),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2423, \"O   \" at (10.366, 13.722, -22.752),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2424, \"N   \" at (12.358, 12.610, -22.874),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2425, \"H   \" at (12.837, 11.750, -22.647),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2426, \"CA  \" at (13.095, 13.643, -23.620),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2427, \"C   \" at (13.344, 14.883, -22.773),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2428, \"O   \" at (13.676, 15.909, -23.360),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2429, \"N   \" at (13.275, 14.792, -21.436),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2430, \"H   \" at (12.978, 13.933, -20.995),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2431, \"CA  \" at (13.576, 15.962, -20.569),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2432, \"CB  \" at (12.503, 16.232, -19.501),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2433, \"CG2 \" at (12.957, 17.356, -18.557),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2434, \"CG1 \" at (11.144, 16.516, -20.139),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2435, \"CD1 \" at (9.994, 16.255, -19.193),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2436, \"C   \" at (14.928, 15.693, -19.923),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2437, \"O   \" at (15.016, 14.737, -19.121),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2438, \"N   \" at (15.910, 16.521, -20.246),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2439, \"H   \" at (15.732, 17.218, -20.955),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2440, \"CA  \" at (17.265, 16.446, -19.662),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2441, \"CB  \" at (18.123, 17.554, -20.203),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2442, \"C   \" at (17.163, 16.519, -18.134),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2443, \"O   \" at (16.366, 17.327, -17.592),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2444, \"N   \" at (17.987, 15.736, -17.451),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2445, \"H   \" at (18.539, 15.048, -17.943),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2446, \"CA  \" at (18.017, 15.732, -15.959),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2447, \"CB  \" at (19.027, 14.713, -15.419),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2448, \"CG1 \" at (19.210, 14.820, -13.911),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2449, \"CG2 \" at (18.644, 13.293, -15.791),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2450, \"C   \" at (18.245, 17.150, -15.419),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2451, \"O   \" at (17.517, 17.543, -14.467),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2452, \"N   \" at (19.159, 17.923, -16.011),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2453, \"H   \" at (19.723, 17.568, -16.770),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2454, \"CA  \" at (19.452, 19.290, -15.492),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2455, \"CB  \" at (20.773, 19.812, -16.063),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2456, \"CG  \" at (22.019, 19.132, -15.499),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2457, \"CD1 \" at (23.282, 19.696, -16.142),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2458, \"CD2 \" at (22.090, 19.261, -13.968),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2459, \"C   \" at (18.274, 20.225, -15.782),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2460, \"O   \" at (18.058, 21.156, -14.997),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2461, \"N   \" at (17.471, 19.950, -16.820),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2462, \"H   \" at (17.705, 19.237, -17.496),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2463, \"CA  \" at (16.249, 20.758, -17.045),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2464, \"CB  \" at (15.674, 20.533, -18.444),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2465, \"CG  \" at (16.589, 21.006, -19.570),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2466, \"OD1 \" at (17.645, 21.605, -19.284),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2467, \"OD2 \" at (16.220, 20.815, -20.735),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2468, \"C   \" at (15.241, 20.414, -15.945),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2469, \"O   \" at (14.592, 21.336, -15.422),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2470, \"N   \" at (15.137, 19.142, -15.561),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2471, \"H   \" at (15.663, 18.411, -16.018),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2472, \"CA  \" at (14.197, 18.760, -14.476),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2473, \"CB  \" at (14.036, 17.245, -14.322),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2474, \"CG  \" at (12.834, 16.900, -13.478),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2475, \"SD  \" at (11.233, 17.404, -14.231),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 2476, \"CE  \" at (10.936, 15.964, -15.253),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2477, \"C   \" at (14.686, 19.361, -13.155),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2478, \"O   \" at (13.870, 19.787, -12.357),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2479, \"N   \" at (15.997, 19.417, -12.946),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2480, \"H   \" at (16.639, 18.994, -13.601),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2481, \"CA  \" at (16.558, 20.080, -11.733),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2482, \"CB  \" at (18.077, 19.947, -11.708),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2483, \"SG  \" at (18.664, 18.273, -11.344),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 2484, \"HG  \" at (19.960, 18.563, -11.411),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2485, \"C   \" at (16.172, 21.569, -11.716),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2486, \"O   \" at (15.859, 22.097, -10.641),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2487, \"N   \" at (16.162, 22.240, -12.872),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2488, \"H   \" at (16.478, 21.783, -13.715),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2489, \"CA  \" at (15.767, 23.662, -12.952),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2490, \"CB  \" at (16.065, 24.225, -14.314),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2491, \"C   \" at (14.284, 23.800, -12.606),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2492, \"O   \" at (13.935, 24.805, -11.957),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2493, \"N   \" at (13.457, 22.820, -12.995),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2494, \"H   \" at (13.824, 22.098, -13.599),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2495, \"CA  \" at (12.003, 22.786, -12.653),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2496, \"CB  \" at (11.259, 21.686, -13.408),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2497, \"OG  \" at (11.067, 22.015, -14.787),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2498, \"HG  \" at (10.598, 21.301, -15.224),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2499, \"C   \" at (11.880, 22.628, -11.128),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2500, \"O   \" at (11.091, 23.350, -10.487),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2501, \"N   \" at (12.687, 21.751, -10.542),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2502, \"H   \" at (13.308, 21.169, -11.086),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2503, \"CA  \" at (12.625, 21.534, -9.070),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2504, \"CB  \" at (13.410, 20.269, -8.720),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2505, \"CG  \" at (13.562, 19.979, -7.222),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2506, \"CD1 \" at (12.196, 19.895, -6.535),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2507, \"CD2 \" at (14.327, 18.685, -7.035),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2508, \"C   \" at (13.139, 22.784, -8.327),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2509, \"O   \" at (12.526, 23.170, -7.339),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2510, \"N   \" at (14.197, 23.419, -8.806),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2511, \"H   \" at (14.728, 22.985, -9.547),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2512, \"CA  \" at (14.689, 24.706, -8.246),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2513, \"CB  \" at (15.839, 25.266, -9.094),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2514, \"CG  \" at (16.394, 26.600, -8.598),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2515, \"CD  \" at (17.533, 27.201, -9.419),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2516, \"CE  \" at (18.610, 26.226, -9.830),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2517, \"NZ  \" at (19.641, 26.906, -10.651),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2518, \"HZ1 \" at (20.061, 27.651, -10.114),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2519, \"HZ2 \" at (20.353, 26.240, -10.917),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2520, \"HZ3 \" at (19.212, 27.289, -11.481),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2521, \"C   \" at (13.533, 25.714, -8.132),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2522, \"O   \" at (13.367, 26.330, -7.049),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2523, \"N   \" at (12.755, 25.901, -9.204),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2524, \"H   \" at (12.952, 25.407, -10.063),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2525, \"CA  \" at (11.662, 26.905, -9.204),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2526, \"CB  \" at (11.080, 27.116, -10.610),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2527, \"CG  \" at (12.066, 27.714, -11.602),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2528, \"CD  \" at (12.678, 29.071, -11.274),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2529, \"OE1 \" at (13.904, 29.206, -11.437),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2530, \"OE2 \" at (11.924, 30.007, -10.913),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2531, \"C   \" at (10.591, 26.479, -8.183),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2532, \"O   \" at (10.082, 27.361, -7.469),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2533, \"N   \" at (10.248, 25.187, -8.106),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2534, \"H   \" at (10.641, 24.533, -8.768),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2535, \"CA  \" at (9.259, 24.679, -7.113),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2536, \"CB  \" at (9.017, 23.182, -7.316),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2537, \"CG  \" at (8.179, 22.822, -8.546),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2538, \"CD1 \" at (8.253, 21.329, -8.809),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2539, \"CD2 \" at (6.724, 23.255, -8.416),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2540, \"C   \" at (9.742, 24.956, -5.683),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2541, \"O   \" at (8.923, 25.302, -4.818),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2542, \"N   \" at (11.031, 24.787, -5.430),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2543, \"H   \" at (11.652, 24.449, -6.151),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2544, \"CA  \" at (11.589, 25.023, -4.071),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2545, \"CB  \" at (13.020, 24.480, -3.996),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2546, \"CG  \" at (13.146, 22.958, -4.019),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2547, \"CD1 \" at (14.598, 22.504, -4.067),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2548, \"CD2 \" at (12.450, 22.332, -2.825),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2549, \"C   \" at (11.534, 26.516, -3.748),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2550, \"O   \" at (11.171, 26.841, -2.602),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2551, \"N   \" at (11.864, 27.382, -4.718),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2552, \"H   \" at (12.082, 27.031, -5.640),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2553, \"CA  \" at (12.007, 28.839, -4.467),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2554, \"CB  \" at (12.948, 29.477, -5.477),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2555, \"CG  \" at (14.379, 28.980, -5.351),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2556, \"CD  \" at (15.284, 29.509, -6.437),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2557, \"OE1 \" at (14.843, 29.922, -7.500),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2558, \"NE2 \" at (16.578, 29.450, -6.193),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2559, \"HE21\" at (17.235, 29.789, -6.882),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2560, \"HE22\" at (16.907, 29.066, -5.319),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2561, \"C   \" at (10.636, 29.518, -4.476),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2562, \"O   \" at (10.499, 30.514, -3.760),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2563, \"N   \" at (9.672, 29.020, -5.261),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2564, \"H   \" at (9.856, 28.175, -5.783),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2565, \"CA  \" at (8.378, 29.720, -5.484),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2566, \"CB  \" at (8.211, 30.040, -6.968),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2567, \"CG  \" at (9.319, 30.949, -7.454),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2568, \"OD1 \" at (9.414, 32.093, -7.023),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2569, \"ND2 \" at (10.183, 30.447, -8.315),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2570, \"HD21\" at (10.937, 31.022, -8.663),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2571, \"HD22\" at (10.087, 29.490, -8.622),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2572, \"C   \" at (7.200, 28.914, -4.927),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2573, \"O   \" at (6.084, 29.458, -4.912),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2574, \"N   \" at (7.412, 27.666, -4.511),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2575, \"H   \" at (8.347, 27.285, -4.528),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2576, \"CA  \" at (6.317, 26.810, -4.020),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2577, \"C   \" at (5.410, 26.378, -5.152),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2578, \"O   \" at (5.757, 26.566, -6.339),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2579, \"N   \" at (4.262, 25.816, -4.813),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2580, \"H   \" at (4.001, 25.739, -3.840),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2581, \"CA  \" at (3.393, 25.175, -5.825),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2582, \"CB  \" at (3.029, 23.779, -5.326),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2583, \"CG  \" at (4.323, 22.967, -5.092),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2584, \"SD  \" at (4.133, 21.250, -4.552),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 2585, \"CE  \" at (2.793, 20.823, -5.661),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2586, \"C   \" at (2.186, 26.062, -6.138),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2587, \"O   \" at (1.481, 25.721, -7.080),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2588, \"N   \" at (2.057, 27.205, -5.452),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2589, \"H   \" at (2.681, 27.324, -4.667),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2590, \"CA  \" at (1.025, 28.247, -5.696),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2591, \"CB  \" at (1.230, 28.902, -7.060),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2592, \"CG  \" at (2.122, 30.119, -6.970),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2593, \"OD1 \" at (1.700, 31.150, -6.456),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2594, \"ND2 \" at (3.347, 30.011, -7.461),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2595, \"HD21\" at (3.975, 30.801, -7.421),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2596, \"HD22\" at (3.647, 29.139, -7.873),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2597, \"C   \" at (-0.374, 27.635, -5.550),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2598, \"O   \" at (-1.280, 28.080, -6.258),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2599, \"N   \" at (-0.523, 26.651, -4.660),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2600, \"H   \" at (0.300, 26.358, -4.153),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2601, \"CA  \" at (-1.798, 25.972, -4.374),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2602, \"C   \" at (-2.173, 24.969, -5.452),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2603, \"O   \" at (-3.336, 24.552, -5.465),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2604, \"N   \" at (-1.240, 24.598, -6.335),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2605, \"H   \" at (-0.357, 25.088, -6.308),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2606, \"CA  \" at (-1.435, 23.550, -7.375),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2607, \"CB  \" at (-0.615, 23.874, -8.623),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2608, \"CG  \" at (-1.032, 25.174, -9.288),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2609, \"CD  \" at (-0.441, 25.329, -10.672),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2610, \"NE  \" at (0.821, 26.047, -10.619),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2611, \"HE  \" at (1.216, 26.204, -9.703),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2612, \"CZ  \" at (1.483, 26.496, -11.681),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2613, \"NH1 \" at (2.623, 27.140, -11.507),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2614, \"HH11\" at (2.980, 27.285, -10.573),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2615, \"HH12\" at (3.132, 27.484, -12.308),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2616, \"NH2 \" at (1.019, 26.298, -12.906),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2617, \"HH21\" at (0.151, 25.800, -13.039),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2618, \"HH22\" at (1.536, 26.646, -13.701),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2619, \"C   \" at (-1.035, 22.188, -6.800),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2620, \"O   \" at (-0.440, 22.177, -5.695),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2621, \"N   \" at (-1.354, 21.098, -7.509),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2622, \"H   \" at (-1.933, 21.228, -8.326),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2623, \"CA  \" at (-0.998, 19.707, -7.109),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2624, \"CB  \" at (-2.237, 18.893, -6.708),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2625, \"CG2 \" at (-2.964, 19.494, -5.527),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2626, \"OG1 \" at (-3.124, 18.774, -7.823),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2627, \"HG1 \" at (-3.896, 18.264, -7.565),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2628, \"C   \" at (-0.203, 19.011, -8.221),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2629, \"O   \" at (-0.299, 19.419, -9.402),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2630, \"N   \" at (0.635, 18.047, -7.835),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2631, \"H   \" at (0.793, 17.958, -6.841),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2632, \"CA  \" at (1.371, 17.139, -8.748),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2633, \"CB  \" at (2.890, 17.397, -8.667),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2634, \"CG2 \" at (3.624, 16.363, -9.507),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2635, \"CG1 \" at (3.259, 18.833, -9.061),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2636, \"CD1 \" at (4.742, 19.160, -8.964),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2637, \"C   \" at (1.021, 15.709, -8.344),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2638, \"O   \" at (1.271, 15.376, -7.151),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2639, \"N   \" at (0.450, 14.907, -9.258),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2640, \"H   \" at (0.224, 15.285, -10.167),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2641, \"CA  \" at (0.064, 13.502, -8.963),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2642, \"CB  \" at (1.320, 12.615, -8.946),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2643, \"CG  \" at (1.995, 12.350, -10.293),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2644, \"CD1 \" at (3.201, 11.438, -10.155),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2645, \"CD2 \" at (1.009, 11.752, -11.293),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2646, \"C   \" at (-0.702, 13.467, -7.634),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2647, \"O   \" at (-0.472, 12.547, -6.821),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2648, \"N   \" at (-1.602, 14.435, -7.439),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2649, \"H   \" at (-1.627, 15.176, -8.125),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2650, \"CA  \" at (-2.549, 14.496, -6.307),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2651, \"C   \" at (-1.912, 14.890, -4.983),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2652, \"O   \" at (-2.576, 14.756, -3.937),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2653, \"N   \" at (-0.668, 15.373, -5.020),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2654, \"H   \" at (-0.191, 15.369, -5.910),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2655, \"CA  \" at (0.078, 15.840, -3.823),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2656, \"CB  \" at (1.405, 15.140, -3.698),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2657, \"OG  \" at (2.087, 15.571, -2.529),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2658, \"HG  \" at (2.930, 15.116, -2.464),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2659, \"C   \" at (0.254, 17.359, -3.883),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2660, \"O   \" at (0.519, 17.873, -4.974),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2661, \"N   \" at (0.139, 18.034, -2.735),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2662, \"H   \" at (-0.237, 17.539, -1.939),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2663, \"CA  \" at (0.455, 19.473, -2.581),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2664, \"CB  \" at (-0.565, 20.154, -1.698),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2665, \"C   \" at (1.877, 19.668, -2.028),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2666, \"O   \" at (2.240, 20.825, -1.786),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2667, \"N   \" at (2.645, 18.586, -1.840),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2668, \"H   \" at (2.216, 17.677, -1.937),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2669, \"CA  \" at (4.080, 18.651, -1.435),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2670, \"CB  \" at (4.257, 18.159, 0.010),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2671, \"CG  \" at (3.860, 16.707, 0.289),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2672, \"CD1 \" at (4.881, 15.737, -0.278),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2673, \"CD2 \" at (3.697, 16.460, 1.782),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2674, \"C   \" at (4.917, 17.822, -2.414),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2675, \"O   \" at (4.337, 17.002, -3.152),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2676, \"N   \" at (6.224, 18.072, -2.458),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2677, \"H   \" at (6.572, 18.870, -1.946),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2678, \"CA  \" at (7.178, 17.299, -3.287),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2679, \"CB  \" at (8.439, 18.158, -3.456),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2680, \"CG  \" at (8.161, 19.525, -4.105),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2681, \"CD1 \" at (9.370, 20.442, -4.063),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2682, \"CD2 \" at (7.631, 19.376, -5.534),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2683, \"C   \" at (7.415, 15.940, -2.608),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2684, \"O   \" at (7.845, 15.894, -1.487),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2685, \"N   \" at (7.044, 14.850, -3.260),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2686, \"H   \" at (6.670, 14.991, -4.188),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2687, \"CA  \" at (7.093, 13.469, -2.724),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2688, \"CB  \" at (5.995, 12.646, -3.400),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2689, \"CG  \" at (4.596, 13.151, -3.084),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2690, \"CD  \" at (4.099, 12.779, -1.693),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2691, \"OE1 \" at (4.684, 11.860, -1.079),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2692, \"OE2 \" at (3.094, 13.385, -1.235),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2693, \"C   \" at (8.480, 12.882, -2.975),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2694, \"O   \" at (8.988, 13.004, -4.076),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2695, \"N   \" at (9.092, 12.317, -1.924),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2696, \"H   \" at (8.654, 12.351, -1.014),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2697, \"CA  \" at (10.461, 11.755, -2.025),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2698, \"CB  \" at (11.436, 12.613, -1.220),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2699, \"CG  \" at (11.419, 12.380, 0.273),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2700, \"OD1 \" at (10.451, 11.790, 0.794),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2701, \"OD2 \" at (12.391, 12.828, 0.910),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2702, \"C   \" at (10.528, 10.278, -1.629),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2703, \"O   \" at (11.678, 9.800, -1.433),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2704, \"N   \" at (9.407, 9.543, -1.575),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2705, \"H   \" at (8.501, 9.988, -1.576),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2706, \"CA  \" at (9.481, 8.095, -1.242),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2707, \"CB  \" at (8.711, 7.774, 0.049),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2708, \"CG  \" at (9.333, 8.455, 1.271),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2709, \"CD  \" at (8.978, 7.856, 2.634),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2710, \"OE1 \" at (9.553, 8.335, 3.672),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2711, \"OE2 \" at (8.140, 6.917, 2.692),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2712, \"C   \" at (9.158, 7.245, -2.475),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2713, \"O   \" at (8.704, 6.106, -2.299),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2714, \"N   \" at (9.486, 7.743, -3.672),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2715, \"H   \" at (9.685, 8.729, -3.762),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2716, \"CA  \" at (9.588, 6.890, -4.884),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2717, \"CB  \" at (8.638, 7.364, -5.982),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2718, \"CG  \" at (7.184, 7.302, -5.617),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2719, \"CD1 \" at (6.492, 6.109, -5.755),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2720, \"CE1 \" at (5.126, 6.046, -5.506),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2721, \"CZ  \" at (4.459, 7.173, -5.079),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2722, \"CE2 \" at (5.131, 8.374, -4.971),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2723, \"CD2 \" at (6.496, 8.434, -5.223),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2724, \"C   \" at (10.999, 6.929, -5.470),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2725, \"O   \" at (11.436, 8.024, -5.818),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2726, \"N   \" at (11.670, 5.777, -5.583),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2727, \"H   \" at (11.276, 4.933, -5.193),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2728, \"CA  \" at (12.996, 5.693, -6.252),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2729, \"CB  \" at (13.738, 4.406, -5.904),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2730, \"CG2 \" at (13.974, 4.286, -4.420),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2731, \"OG1 \" at (12.997, 3.282, -6.371),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2732, \"HG1 \" at (13.467, 2.475, -6.150),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2733, \"C   \" at (12.826, 5.755, -7.764),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2734, \"O   \" at (11.760, 5.460, -8.278),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2735, \"N   \" at (13.897, 6.064, -8.523),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2736, \"CD  \" at (15.147, 6.665, -8.030),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2737, \"CG  \" at (15.812, 7.130, -9.303),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2738, \"CB  \" at (15.383, 6.109, -10.318),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2739, \"CA  \" at (13.900, 5.877, -9.976),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2740, \"C   \" at (13.406, 4.479, -10.380),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2741, \"O   \" at (12.564, 4.367, -11.244),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2742, \"N   \" at (13.895, 3.423, -9.725),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2743, \"H   \" at (14.619, 3.568, -9.036),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2744, \"CA  \" at (13.479, 2.026, -10.028),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2745, \"CB  \" at (14.303, 1.020, -9.222),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2746, \"CG  \" at (14.442, -0.331, -9.878),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2747, \"CD1 \" at (14.767, -0.433, -11.225),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2748, \"CE1 \" at (14.903, -1.673, -11.830),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2749, \"CZ  \" at (14.721, -2.824, -11.095),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2750, \"CE2 \" at (14.402, -2.740, -9.757),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2751, \"CD2 \" at (14.264, -1.500, -9.151),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2752, \"C   \" at (11.978, 1.865, -9.768),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2753, \"O   \" at (11.282, 1.254, -10.623),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2754, \"N   \" at (11.477, 2.422, -8.661),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2755, \"H   \" at (12.104, 2.888, -8.021),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2756, \"CA  \" at (10.028, 2.382, -8.325),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2757, \"CB  \" at (9.679, 3.148, -7.055),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2758, \"CG  \" at (10.157, 2.508, -5.760),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2759, \"OD1 \" at (10.451, 1.278, -5.774),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2760, \"OD2 \" at (10.239, 3.250, -4.747),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2761, \"C   \" at (9.207, 2.993, -9.467),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2762, \"O   \" at (8.132, 2.445, -9.786),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2763, \"N   \" at (9.653, 4.111, -10.030),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2764, \"H   \" at (10.509, 4.528, -9.692),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2765, \"CA  \" at (8.885, 4.831, -11.090),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2766, \"CB  \" at (9.431, 6.244, -11.362),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2767, \"CG1 \" at (8.785, 6.839, -12.607),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2768, \"CG2 \" at (9.222, 7.169, -10.172),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2769, \"C   \" at (8.887, 3.967, -12.355),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2770, \"O   \" at (7.793, 3.776, -12.918),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2771, \"N   \" at (10.048, 3.456, -12.778),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2772, \"H   \" at (10.885, 3.743, -12.291),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2773, \"CA  \" at (10.193, 2.576, -13.978),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2774, \"CB  \" at (11.670, 2.202, -14.249),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2775, \"CG1 \" at (11.802, 1.045, -15.230),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2776, \"CG2 \" at (12.460, 3.395, -14.756),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2777, \"C   \" at (9.300, 1.341, -13.786),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2778, \"O   \" at (8.581, 0.973, -14.748),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2779, \"N   \" at (9.318, 0.734, -12.592),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2780, \"H   \" at (9.929, 1.098, -11.875),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2781, \"CA  \" at (8.536, -0.498, -12.294),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2782, \"CB  \" at (8.828, -1.054, -10.895),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2783, \"CG  \" at (10.093, -1.899, -10.824),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2784, \"CD  \" at (10.105, -2.911, -9.689),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2785, \"NE  \" at (9.479, -2.435, -8.459),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2786, \"HE  \" at (8.586, -2.847, -8.230),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2787, \"CZ  \" at (9.991, -1.522, -7.629),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2788, \"NH1 \" at (11.157, -0.946, -7.887),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2789, \"HH11\" at (11.668, -1.198, -8.721),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2790, \"HH12\" at (11.529, -0.258, -7.248),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2791, \"NH2 \" at (9.321, -1.182, -6.538),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2792, \"HH21\" at (8.430, -1.614, -6.341),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2793, \"HH22\" at (9.705, -0.492, -5.908),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2794, \"C   \" at (7.043, -0.213, -12.457),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2795, \"O   \" at (6.354, -1.044, -13.089),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2796, \"N   \" at (6.551, 0.890, -11.896),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2797, \"H   \" at (7.179, 1.512, -11.407),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2798, \"CA  \" at (5.096, 1.210, -11.894),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2799, \"CB  \" at (4.716, 2.260, -10.845),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2800, \"CG  \" at (3.205, 2.389, -10.643),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2801, \"CD  \" at (2.740, 3.250, -9.491),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2802, \"OE1 \" at (1.607, 3.744, -9.484),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2803, \"NE2 \" at (3.592, 3.432, -8.480),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2804, \"HE21\" at (3.320, 4.001, -7.691),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2805, \"HE22\" at (4.505, 3.000, -8.509),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2806, \"C   \" at (4.689, 1.670, -13.290),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2807, \"O   \" at (3.560, 1.345, -13.711),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2808, \"N   \" at (5.575, 2.356, -14.005),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2809, \"H   \" at (6.466, 2.575, -13.583),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2810, \"CA  \" at (5.273, 2.921, -15.348),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2811, \"CB  \" at (6.091, 4.177, -15.625),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2812, \"SG  \" at (5.618, 5.598, -14.574),  was assigned atom type \"SA\" (rec_index= 4, atom_type= 4).\n",
            "Atom no. 2813, \"HG  \" at (6.503, 6.449, -15.085),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2814, \"C   \" at (5.460, 1.853, -16.445),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2815, \"O   \" at (4.996, 2.106, -17.559),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2816, \"N   \" at (6.046, 0.681, -16.154),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2817, \"H   \" at (6.419, 0.553, -15.224),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2818, \"CA  \" at (6.314, -0.374, -17.176),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2819, \"CB  \" at (7.813, -0.595, -17.370),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2820, \"OG  \" at (8.373, -1.468, -16.395),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2821, \"HG  \" at (9.313, -1.573, -16.561),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2822, \"C   \" at (5.563, -1.689, -16.891),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2823, \"O   \" at (5.528, -2.526, -17.811),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2824, \"N   \" at (4.979, -1.882, -15.695),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2825, \"H   \" at (5.138, -1.190, -14.977),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2826, \"CA  \" at (4.118, -3.048, -15.370),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2827, \"C   \" at (4.908, -4.318, -15.065),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2828, \"O   \" at (4.472, -5.417, -15.471),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2829, \"N   \" at (6.030, -4.189, -14.351),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2830, \"H   \" at (6.341, -3.256, -14.122),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2831, \"CA  \" at (6.882, -5.344, -13.928),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2832, \"CB  \" at (8.216, -4.877, -13.318),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2833, \"CG1 \" at (9.060, -6.052, -12.832),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2834, \"CG2 \" at (9.005, -4.017, -14.298),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2835, \"C   \" at (6.087, -6.200, -12.930),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2836, \"O   \" at (5.466, -5.615, -12.020),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2837, \"N   \" at (6.139, -7.530, -13.088),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2838, \"H   \" at (6.686, -7.856, -13.872),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2839, \"CA  \" at (5.426, -8.538, -12.258),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2840, \"CB  \" at (4.458, -9.359, -13.119),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2841, \"CG2 \" at (3.266, -8.570, -13.617),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2842, \"OG1 \" at (5.157, -9.884, -14.250),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2843, \"HG1 \" at (4.552, -10.398, -14.790),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2844, \"C   \" at (6.427, -9.458, -11.546),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2845, \"O   \" at (7.631, -9.391, -11.883),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2846, \"N   \" at (5.936, -10.295, -10.618),  was assigned atom type \"N\" (rec_index= 7, atom_type= 7).\n",
            "Atom no. 2847, \"H   \" at (4.930, -10.342, -10.543),  was assigned atom type \"HD\" (rec_index= 0, atom_type= 0).\n",
            "Atom no. 2848, \"CA  \" at (6.756, -11.059, -9.630),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2849, \"CB  \" at (6.779, -10.302, -8.292),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2850, \"CG  \" at (7.257, -8.879, -8.431),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2851, \"CD1 \" at (8.617, -8.595, -8.509),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2852, \"CE1 \" at (9.056, -7.294, -8.704),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2853, \"CZ  \" at (8.146, -6.262, -8.801),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2854, \"CE2 \" at (6.798, -6.528, -8.719),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2855, \"CD2 \" at (6.354, -7.831, -8.541),  was assigned atom type \"A\" (rec_index= 5, atom_type= 5).\n",
            "Atom no. 2856, \"C   \" at (6.240, -12.503, -9.506),  was assigned atom type \"C\" (rec_index= 3, atom_type= 3).\n",
            "Atom no. 2857, \"O   \" at (5.102, -12.834, -9.836),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "Atom no. 2858, \"OXT \" at (6.974, -13.394, -9.084),  was assigned atom type \"OA\" (rec_index= 1, atom_type= 1).\n",
            "\n",
            "Maximum partial atomic charge found = +0.345 e\n",
            "Minimum partial atomic charge found = -0.549 e\n",
            "\n",
            "Atom\tAtom\tNumber of this Type\n",
            "Type\t ID \t in Receptor\n",
            "____\t____\t___________________\n",
            " 0\t HD\t\t   519\n",
            " 1\t OA\t\t   442\n",
            " 3\t C\t\t  1273\n",
            " 4\t SA\t\t    21\n",
            " 5\t A\t\t   207\n",
            " 6\t NA\t\t     5\n",
            " 7\t N\t\t   391\n",
            "\n",
            "Total number of atoms :\t\t2858 atoms \n",
            "Total charge :\t\t\t-4.83 e\n",
            "\n",
            "\n",
            "Receptor coordinates fit within the following volume:\n",
            "\n",
            "                   _______(31.2, 34.9, 38.0)\n",
            "                  /|     /|\n",
            "                 / |    / |\n",
            "                /______/  |\n",
            "                |  |___|__| Midpoint = (12.0, 1.2, 7.1)\n",
            "                |  /   |  /\n",
            "                | /    | /\n",
            "                |/_____|/\n",
            "(-7.1, -32.6, -23.9)      \n",
            "\n",
            "Maximum coordinates :\t\t(31.225, 34.892, 38.025)\n",
            "Minimum coordinates :\t\t(-7.148, -32.590, -23.882)\n",
            "\n",
            "\n",
            "GPF> gridcenter 10.114 -5.285 21.347\n",
            "\n",
            "Grid maps will be centered on user-defined coordinates:\n",
            "\n",
            "\t\t(10.114, -5.285, 21.347)\n",
            "\n",
            "Grid maps will cover the following volume:\n",
            "\n",
            "                   _______(30.0, 14.6, 41.2)\n",
            "                  /|     /|\n",
            "                 / |    / |\n",
            "                /______/  |\n",
            "                |  |___|__| Midpoint = (10.1, -5.3, 21.3)\n",
            "                |  /   |  /\n",
            "                | /    | /\n",
            "                |/_____|/\n",
            "(-9.8, -25.2, 1.5)      \n",
            "\n",
            "Grid map x-dimension :\t\t39.8 Angstroms\n",
            "Grid map y-dimension :\t\t39.8 Angstroms\n",
            "Grid map z-dimension :\t\t39.8 Angstroms\n",
            "\n",
            "Maximum coordinates :\t\t(29.989, 14.590, 41.222)\n",
            "Minimum coordinates :\t\t(-9.761, -25.160, 1.472)\n",
            "\n",
            "GPF> smooth 0.500\n",
            "\n",
            "Potentials will be smoothed by: 0.500 Angstrom\n",
            "\n",
            "GPF> map receptor_rigid.HD.map\n",
            "\n",
            "Output Grid Map 1:   receptor_rigid.HD.map\n",
            "\n",
            "GPF> map receptor_rigid.C.map\n",
            "\n",
            "Output Grid Map 2:   receptor_rigid.C.map\n",
            "\n",
            "GPF> map receptor_rigid.A.map\n",
            "\n",
            "Output Grid Map 3:   receptor_rigid.A.map\n",
            "\n",
            "GPF> map receptor_rigid.N.map\n",
            "\n",
            "Output Grid Map 4:   receptor_rigid.N.map\n",
            "\n",
            "GPF> map receptor_rigid.NA.map\n",
            "\n",
            "Output Grid Map 5:   receptor_rigid.NA.map\n",
            "\n",
            "GPF> map receptor_rigid.OA.map\n",
            "\n",
            "Output Grid Map 6:   receptor_rigid.OA.map\n",
            "\n",
            "GPF> map receptor_rigid.F.map\n",
            "\n",
            "Output Grid Map 7:   receptor_rigid.F.map\n",
            "\n",
            "GPF> map receptor_rigid.P.map\n",
            "\n",
            "Output Grid Map 8:   receptor_rigid.P.map\n",
            "\n",
            "GPF> map receptor_rigid.SA.map\n",
            "\n",
            "Output Grid Map 9:   receptor_rigid.SA.map\n",
            "\n",
            "GPF> map receptor_rigid.S.map\n",
            "\n",
            "Output Grid Map 10:   receptor_rigid.S.map\n",
            "\n",
            "GPF> map receptor_rigid.Cl.map\n",
            "\n",
            "Output Grid Map 11:   receptor_rigid.Cl.map\n",
            "\n",
            "GPF> map receptor_rigid.CL.map\n",
            "\n",
            "Output Grid Map 12:   receptor_rigid.CL.map\n",
            "\n",
            "GPF> map receptor_rigid.Br.map\n",
            "\n",
            "Output Grid Map 13:   receptor_rigid.Br.map\n",
            "\n",
            "GPF> map receptor_rigid.BR.map\n",
            "\n",
            "Output Grid Map 14:   receptor_rigid.BR.map\n",
            "\n",
            "GPF> map receptor_rigid.I.map\n",
            "\n",
            "Output Grid Map 15:   receptor_rigid.I.map\n",
            "\n",
            "GPF> map receptor_rigid.Si.map\n",
            "\n",
            "Output Grid Map 16:   receptor_rigid.Si.map\n",
            "\n",
            "GPF> map receptor_rigid.B.map\n",
            "\n",
            "Output Grid Map 17:   receptor_rigid.B.map\n",
            "\n",
            "GPF> elecmap receptor_rigid.e.map\n",
            "\n",
            "Output Electrostatic Potential Energy Grid Map: receptor_rigid.e.map\n",
            "\n",
            "GPF> dsolvmap receptor_rigid.d.map\n",
            "\n",
            "Output Desolvation Free Energy Grid Map: receptor_rigid.d.map\n",
            "\n",
            "GPF> dielectric -42.000\n",
            "\n",
            "Using *distance-dependent* dielectric function of Mehler and Solmajer, Prot.Eng.4, 903-910.\n",
            "\n",
            "  d   Dielectric\n",
            " ___  __________\n",
            " 0.0     1.00\n",
            " 0.1     1.63\n",
            " 0.2     1.91\n",
            " 0.3     2.21\n",
            " 0.4     2.51\n",
            " 0.5     2.82\n",
            " 0.6     3.13\n",
            " 0.7     3.45\n",
            " 0.8     3.78\n",
            " 0.9     4.12\n",
            " 1.0     4.47\n",
            " 1.1     4.82\n",
            " 1.2     5.18\n",
            " 1.3     5.55\n",
            " 1.4     5.93\n",
            " 1.5     6.31\n",
            " 1.6     6.70\n",
            " 1.7     7.10\n",
            " 1.8     7.51\n",
            " 1.9     7.93\n",
            " 2.0     8.36\n",
            " 2.1     8.79\n",
            " 2.2     9.23\n",
            " 2.3     9.68\n",
            " 2.4    10.14\n",
            " 2.5    10.61\n",
            " 2.6    11.08\n",
            " 2.7    11.57\n",
            " 2.8    12.06\n",
            " 2.9    12.56\n",
            " 3.0    13.07\n",
            " 3.1    13.58\n",
            " 3.2    14.11\n",
            " 3.3    14.64\n",
            " 3.4    15.18\n",
            " 3.5    15.73\n",
            " 3.6    16.28\n",
            " 3.7    16.85\n",
            " 3.8    17.42\n",
            " 3.9    18.00\n",
            " 4.0    18.58\n",
            " 4.1    19.17\n",
            " 4.2    19.77\n",
            " 4.3    20.38\n",
            " 4.4    20.99\n",
            " 4.5    21.61\n",
            " 4.6    22.23\n",
            " 4.7    22.86\n",
            " 4.8    23.50\n",
            " 4.9    24.14\n",
            " 5.0    24.78\n",
            "\n",
            "\n",
            ">>> Closing the grid parameter file (GPF)... <<<\n",
            "\n",
            "________________________________________________________________________________\n",
            "\n",
            "\n",
            "\n",
            "No Floating Grid was requested.\n",
            "\n",
            "\n",
            "Calculating Pairwise Interaction Energies\n",
            "=========================================\n",
            "\n",
            "\n",
            "                  13.6             0.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-HD interactions.\n",
            "\n",
            "                6689.7          2223.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, OA         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-OA interactions.\n",
            "\n",
            "                  13.6             0.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-H interactions.\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-C interactions.\n",
            "\n",
            "               36031.0          6918.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, SA         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-SA interactions.\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-A interactions.\n",
            "\n",
            "                6689.7          2223.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, NA         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-NA interactions.\n",
            "\n",
            "                1758.7             8.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     HD, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for HD-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3 17753.86    1e+05 17753.86    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4  2388.01    1e+05  2388.01    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5   427.43    1e+05   427.43    1e+05    1e+05    1e+05    1e+05 55476.06\n",
            " 0.6    94.59 35735.60    94.59 33975.82    1e+05 33975.82 35735.60 12342.78\n",
            " 0.7    24.62  8666.11    24.62  8934.84 55125.38  8934.84  8666.11  3243.67\n",
            " 0.8     7.26  2359.92     7.26  2683.96 15816.39  2683.96  2359.92   973.26\n",
            " 0.9     2.36   700.69     2.36   898.48  5024.44   898.48   700.69   325.20\n",
            " 1.0     0.82   220.94     0.82   328.97  1733.22   328.97   220.94   118.73\n",
            " 1.1     0.30    71.96     0.30   129.83   639.20   129.83    71.96    46.65\n",
            " 1.2     0.11    23.32     0.11    54.58   248.74    54.58    23.32    19.49\n",
            " 1.3     0.04     7.01     0.04    24.20   100.94    24.20     7.01     8.56\n",
            " 1.4     0.01     1.56     0.01    11.22    42.23    11.22     1.56     3.92\n",
            " 1.5     0.00    -0.15     0.00     5.40    17.99     5.40    -0.15     1.85\n",
            " 1.6    -0.00    -0.57    -0.00     2.68     7.69     2.68    -0.57     0.89\n",
            " 1.7    -0.00    -0.60    -0.00     1.36     3.22     1.36    -0.60     0.43\n",
            " 1.8    -0.00    -0.60    -0.00     0.70     1.26     0.70    -0.60     0.21\n",
            " 1.9    -0.00    -0.60    -0.00     0.36     0.42     0.36    -0.60     0.10\n",
            " 2.0    -0.00    -0.60    -0.00     0.19     0.06     0.19    -0.60     0.04\n",
            " 2.1    -0.00    -0.60    -0.00     0.09    -0.08     0.09    -0.60     0.01\n",
            " 2.2    -0.00    -0.58    -0.00     0.04    -0.12     0.04    -0.58    -0.00\n",
            " 2.3    -0.00    -0.48    -0.00     0.02    -0.12     0.02    -0.48    -0.01\n",
            " 2.4    -0.00    -0.37    -0.00     0.00    -0.12     0.00    -0.37    -0.01\n",
            " 2.5    -0.00    -0.27    -0.00    -0.00    -0.12    -0.00    -0.27    -0.01\n",
            " 2.6    -0.00    -0.20    -0.00    -0.01    -0.12    -0.01    -0.20    -0.01\n",
            " 2.7    -0.00    -0.14    -0.00    -0.01    -0.12    -0.01    -0.14    -0.01\n",
            " 2.8    -0.00    -0.10    -0.00    -0.01    -0.12    -0.01    -0.10    -0.01\n",
            " 2.9    -0.00    -0.07    -0.00    -0.01    -0.10    -0.01    -0.07    -0.01\n",
            " 3.0    -0.00    -0.05    -0.00    -0.01    -0.09    -0.01    -0.05    -0.01\n",
            " 3.1    -0.00    -0.04    -0.00    -0.01    -0.07    -0.01    -0.04    -0.01\n",
            " 3.2    -0.00    -0.03    -0.00    -0.01    -0.06    -0.01    -0.03    -0.01\n",
            " 3.3    -0.00    -0.02    -0.00    -0.01    -0.04    -0.01    -0.02    -0.01\n",
            " 3.4    -0.00    -0.02    -0.00    -0.01    -0.03    -0.01    -0.02    -0.01\n",
            " 3.5    -0.00    -0.01    -0.00    -0.01    -0.03    -0.01    -0.01    -0.01\n",
            " 3.6    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.00\n",
            " 3.7    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.00\n",
            " 3.8    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.00\n",
            " 3.9    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.0    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.1    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.2    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.3    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.4    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.5    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.6    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.7    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.8    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.9    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 5.0    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3 17753.86    1e+05 17753.86    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4  2388.01    1e+05  2388.01    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5   427.43    1e+05   427.43    1e+05    1e+05    1e+05    1e+05 55476.06\n",
            " 0.6    94.59 35735.60    94.59 33975.82    1e+05 33975.82 35735.60 12342.78\n",
            " 0.7    24.62  8666.11    24.62  8934.84 55125.38  8934.84  8666.11  3243.67\n",
            " 0.8     7.26  2359.92     7.26  2683.96 15816.39  2683.96  2359.92   973.26\n",
            " 0.9     2.36   700.69     2.36   898.48  5024.44   898.48   700.69   325.20\n",
            " 1.0     0.82   220.94     0.82   328.97  1733.22   328.97   220.94   118.73\n",
            " 1.1     0.30    71.96     0.30   129.83   639.20   129.83    71.96    46.65\n",
            " 1.2     0.11    23.32     0.11    54.58   248.74    54.58    23.32    19.49\n",
            " 1.3     0.04     7.01     0.04    24.20   100.94    24.20     7.01     8.56\n",
            " 1.4     0.01     1.56     0.01    11.22    42.23    11.22     1.56     3.92\n",
            " 1.5     0.00    -0.15     0.00     5.40    17.99     5.40    -0.15     1.85\n",
            " 1.6    -0.00    -0.57    -0.00     2.68     7.69     2.68    -0.57     0.89\n",
            " 1.7    -0.00    -0.60    -0.00     1.36     3.22     1.36    -0.60     0.43\n",
            " 1.8    -0.00    -0.60    -0.00     0.70     1.26     0.70    -0.60     0.21\n",
            " 1.9    -0.00    -0.60    -0.00     0.36     0.42     0.36    -0.60     0.10\n",
            " 2.0    -0.00    -0.60    -0.00     0.19     0.06     0.19    -0.60     0.04\n",
            " 2.1    -0.00    -0.60    -0.00     0.09    -0.08     0.09    -0.60     0.01\n",
            " 2.2    -0.00    -0.58    -0.00     0.04    -0.12     0.04    -0.58    -0.00\n",
            " 2.3    -0.00    -0.48    -0.00     0.02    -0.12     0.02    -0.48    -0.01\n",
            " 2.4    -0.00    -0.37    -0.00     0.00    -0.12     0.00    -0.37    -0.01\n",
            " 2.5    -0.00    -0.27    -0.00    -0.00    -0.12    -0.00    -0.27    -0.01\n",
            " 2.6    -0.00    -0.20    -0.00    -0.01    -0.12    -0.01    -0.20    -0.01\n",
            " 2.7    -0.00    -0.14    -0.00    -0.01    -0.12    -0.01    -0.14    -0.01\n",
            " 2.8    -0.00    -0.10    -0.00    -0.01    -0.12    -0.01    -0.10    -0.01\n",
            " 2.9    -0.00    -0.07    -0.00    -0.01    -0.10    -0.01    -0.07    -0.01\n",
            " 3.0    -0.00    -0.05    -0.00    -0.01    -0.09    -0.01    -0.05    -0.01\n",
            " 3.1    -0.00    -0.04    -0.00    -0.01    -0.07    -0.01    -0.04    -0.01\n",
            " 3.2    -0.00    -0.03    -0.00    -0.01    -0.06    -0.01    -0.03    -0.01\n",
            " 3.3    -0.00    -0.02    -0.00    -0.01    -0.04    -0.01    -0.02    -0.01\n",
            " 3.4    -0.00    -0.02    -0.00    -0.01    -0.03    -0.01    -0.02    -0.01\n",
            " 3.5    -0.00    -0.01    -0.00    -0.01    -0.03    -0.01    -0.01    -0.01\n",
            " 3.6    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.00\n",
            " 3.7    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.00\n",
            " 3.8    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.00\n",
            " 3.9    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.0    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.1    -0.00    -0.00    -0.00    -0.00    -0.01    -0.00    -0.00    -0.00\n",
            " 4.2    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.3    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.4    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.5    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.6    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.7    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.8    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 4.9    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            " 5.0    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00    -0.00\n",
            "\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-HD interactions.\n",
            "\n",
            "              136402.3           125.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-OA interactions.\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-H interactions.\n",
            "\n",
            "              418256.0           204.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-C interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-SA interactions.\n",
            "\n",
            "              418256.0           204.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-A interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-NA interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     C, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for C-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 33975.82    1e+05 33975.82    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8934.84    1e+05  8934.84    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2683.96 75860.38  2683.96    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9   898.48 25440.38   898.48 78086.74 90166.80 78086.74 37154.78 37154.78\n",
            " 1.0   328.97  9340.64   328.97 28688.80 33126.97 28688.80 13645.79 13645.79\n",
            " 1.1   129.83  3701.64   129.83 11380.24 13140.77 11380.24  5410.18  5410.18\n",
            " 1.2    54.58  1565.60    54.58  4820.04  5565.70  4820.04  2289.72  2289.72\n",
            " 1.3    24.20   700.28    24.20  2160.29  2494.48  2160.29  1025.13  1025.13\n",
            " 1.4    11.22   328.77    11.22  1017.03  1174.37  1017.03   481.90   481.90\n",
            " 1.5     5.40   160.97     5.40   499.86   577.19   499.86   236.37   236.37\n",
            " 1.6     2.68    81.75     2.68   255.15   294.62   255.15   120.32   120.32\n",
            " 1.7     1.36    42.84     1.36   134.65   155.48   134.65    63.27    63.27\n",
            " 1.8     0.70    23.07     0.70    73.18    84.50    73.18    34.22    34.22\n",
            " 1.9     0.36    12.71     0.36    40.81    47.12    40.81    18.96    18.96\n",
            " 2.0     0.19     7.14     0.19    23.27    26.87    23.27    10.72    10.72\n",
            " 2.1     0.09     4.06     0.09    13.53    15.63    13.53     6.17     6.17\n",
            " 2.2     0.04     2.34     0.04     8.00     9.24     8.00     3.59     3.59\n",
            " 2.3     0.02     1.35     0.02     4.79     5.53     4.79     2.11     2.11\n",
            " 2.4     0.00     0.78     0.00     2.90     3.35     2.90     1.25     1.25\n",
            " 2.5    -0.00     0.44    -0.00     1.76     2.04     1.76     0.73     0.73\n",
            " 2.6    -0.01     0.24    -0.01     1.08     1.24     1.08     0.43     0.43\n",
            " 2.7    -0.01     0.12    -0.01     0.65     0.75     0.65     0.24     0.24\n",
            " 2.8    -0.01     0.05    -0.01     0.39     0.45     0.39     0.13     0.13\n",
            " 2.9    -0.01     0.01    -0.01     0.23     0.26     0.23     0.06     0.06\n",
            " 3.0    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.1    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 33975.82    1e+05 33975.82    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8934.84    1e+05  8934.84    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2683.96 75860.38  2683.96    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9   898.48 25440.38   898.48 78086.74 90166.80 78086.74 37154.78 37154.78\n",
            " 1.0   328.97  9340.64   328.97 28688.80 33126.97 28688.80 13645.79 13645.79\n",
            " 1.1   129.83  3701.64   129.83 11380.24 13140.77 11380.24  5410.18  5410.18\n",
            " 1.2    54.58  1565.60    54.58  4820.04  5565.70  4820.04  2289.72  2289.72\n",
            " 1.3    24.20   700.28    24.20  2160.29  2494.48  2160.29  1025.13  1025.13\n",
            " 1.4    11.22   328.77    11.22  1017.03  1174.37  1017.03   481.90   481.90\n",
            " 1.5     5.40   160.97     5.40   499.86   577.19   499.86   236.37   236.37\n",
            " 1.6     2.68    81.75     2.68   255.15   294.62   255.15   120.32   120.32\n",
            " 1.7     1.36    42.84     1.36   134.65   155.48   134.65    63.27    63.27\n",
            " 1.8     0.70    23.07     0.70    73.18    84.50    73.18    34.22    34.22\n",
            " 1.9     0.36    12.71     0.36    40.81    47.12    40.81    18.96    18.96\n",
            " 2.0     0.19     7.14     0.19    23.27    26.87    23.27    10.72    10.72\n",
            " 2.1     0.09     4.06     0.09    13.53    15.63    13.53     6.17     6.17\n",
            " 2.2     0.04     2.34     0.04     8.00     9.24     8.00     3.59     3.59\n",
            " 2.3     0.02     1.35     0.02     4.79     5.53     4.79     2.11     2.11\n",
            " 2.4     0.00     0.78     0.00     2.90     3.35     2.90     1.25     1.25\n",
            " 2.5    -0.00     0.44    -0.00     1.76     2.04     1.76     0.73     0.73\n",
            " 2.6    -0.01     0.24    -0.01     1.08     1.24     1.08     0.43     0.43\n",
            " 2.7    -0.01     0.12    -0.01     0.65     0.75     0.65     0.24     0.24\n",
            " 2.8    -0.01     0.05    -0.01     0.39     0.45     0.39     0.13     0.13\n",
            " 2.9    -0.01     0.01    -0.01     0.23     0.26     0.23     0.06     0.06\n",
            " 3.0    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.1    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-HD interactions.\n",
            "\n",
            "              136402.3           125.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-OA interactions.\n",
            "\n",
            "                4837.8            13.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-H interactions.\n",
            "\n",
            "              418256.0           204.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-C interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-SA interactions.\n",
            "\n",
            "              418256.0           204.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-A interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-NA interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     A, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for A-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 33975.82    1e+05 33975.82    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8934.84    1e+05  8934.84    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2683.96 75860.38  2683.96    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9   898.48 25440.38   898.48 78086.74 90166.80 78086.74 37154.78 37154.78\n",
            " 1.0   328.97  9340.64   328.97 28688.80 33126.97 28688.80 13645.79 13645.79\n",
            " 1.1   129.83  3701.64   129.83 11380.24 13140.77 11380.24  5410.18  5410.18\n",
            " 1.2    54.58  1565.60    54.58  4820.04  5565.70  4820.04  2289.72  2289.72\n",
            " 1.3    24.20   700.28    24.20  2160.29  2494.48  2160.29  1025.13  1025.13\n",
            " 1.4    11.22   328.77    11.22  1017.03  1174.37  1017.03   481.90   481.90\n",
            " 1.5     5.40   160.97     5.40   499.86   577.19   499.86   236.37   236.37\n",
            " 1.6     2.68    81.75     2.68   255.15   294.62   255.15   120.32   120.32\n",
            " 1.7     1.36    42.84     1.36   134.65   155.48   134.65    63.27    63.27\n",
            " 1.8     0.70    23.07     0.70    73.18    84.50    73.18    34.22    34.22\n",
            " 1.9     0.36    12.71     0.36    40.81    47.12    40.81    18.96    18.96\n",
            " 2.0     0.19     7.14     0.19    23.27    26.87    23.27    10.72    10.72\n",
            " 2.1     0.09     4.06     0.09    13.53    15.63    13.53     6.17     6.17\n",
            " 2.2     0.04     2.34     0.04     8.00     9.24     8.00     3.59     3.59\n",
            " 2.3     0.02     1.35     0.02     4.79     5.53     4.79     2.11     2.11\n",
            " 2.4     0.00     0.78     0.00     2.90     3.35     2.90     1.25     1.25\n",
            " 2.5    -0.00     0.44    -0.00     1.76     2.04     1.76     0.73     0.73\n",
            " 2.6    -0.01     0.24    -0.01     1.08     1.24     1.08     0.43     0.43\n",
            " 2.7    -0.01     0.12    -0.01     0.65     0.75     0.65     0.24     0.24\n",
            " 2.8    -0.01     0.05    -0.01     0.39     0.45     0.39     0.13     0.13\n",
            " 2.9    -0.01     0.01    -0.01     0.23     0.26     0.23     0.06     0.06\n",
            " 3.0    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.1    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 33975.82    1e+05 33975.82    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8934.84    1e+05  8934.84    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2683.96 75860.38  2683.96    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9   898.48 25440.38   898.48 78086.74 90166.80 78086.74 37154.78 37154.78\n",
            " 1.0   328.97  9340.64   328.97 28688.80 33126.97 28688.80 13645.79 13645.79\n",
            " 1.1   129.83  3701.64   129.83 11380.24 13140.77 11380.24  5410.18  5410.18\n",
            " 1.2    54.58  1565.60    54.58  4820.04  5565.70  4820.04  2289.72  2289.72\n",
            " 1.3    24.20   700.28    24.20  2160.29  2494.48  2160.29  1025.13  1025.13\n",
            " 1.4    11.22   328.77    11.22  1017.03  1174.37  1017.03   481.90   481.90\n",
            " 1.5     5.40   160.97     5.40   499.86   577.19   499.86   236.37   236.37\n",
            " 1.6     2.68    81.75     2.68   255.15   294.62   255.15   120.32   120.32\n",
            " 1.7     1.36    42.84     1.36   134.65   155.48   134.65    63.27    63.27\n",
            " 1.8     0.70    23.07     0.70    73.18    84.50    73.18    34.22    34.22\n",
            " 1.9     0.36    12.71     0.36    40.81    47.12    40.81    18.96    18.96\n",
            " 2.0     0.19     7.14     0.19    23.27    26.87    23.27    10.72    10.72\n",
            " 2.1     0.09     4.06     0.09    13.53    15.63    13.53     6.17     6.17\n",
            " 2.2     0.04     2.34     0.04     8.00     9.24     8.00     3.59     3.59\n",
            " 2.3     0.02     1.35     0.02     4.79     5.53     4.79     2.11     2.11\n",
            " 2.4     0.00     0.78     0.00     2.90     3.35     2.90     1.25     1.25\n",
            " 2.5    -0.00     0.44    -0.00     1.76     2.04     1.76     0.73     0.73\n",
            " 2.6    -0.01     0.24    -0.01     1.08     1.24     1.08     0.43     0.43\n",
            " 2.7    -0.01     0.12    -0.01     0.65     0.75     0.65     0.24     0.24\n",
            " 2.8    -0.01     0.05    -0.01     0.39     0.45     0.39     0.13     0.13\n",
            " 2.9    -0.01     0.01    -0.01     0.23     0.26     0.23     0.06     0.06\n",
            " 3.0    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.1    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "                1758.7             8.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-HD interactions.\n",
            "\n",
            "               59394.2            84.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-OA interactions.\n",
            "\n",
            "                1758.7             8.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-H interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-C interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-SA interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-A interactions.\n",
            "\n",
            "               89860.2            97.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-NA interactions.\n",
            "\n",
            "               89860.2            97.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     N, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for N-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5 55476.06    1e+05 55476.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 12342.78    1e+05 12342.78    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  3243.67    1e+05  3243.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8   973.26 33010.17   973.26    1e+05    1e+05    1e+05 49964.58 49964.58\n",
            " 0.9   325.20 11064.86   325.20 37154.78 42902.65 37154.78 16753.25 16753.25\n",
            " 1.0   118.73  4059.50   118.73 13645.79 15756.80 13645.79  6149.52  6149.52\n",
            " 1.1    46.65  1606.95    46.65  5410.18  6247.14  5410.18  2436.09  2436.09\n",
            " 1.2    19.49   678.54    19.49  2289.72  2643.95  2289.72  1029.76  1029.76\n",
            " 1.3     8.56   302.80     8.56  1025.13  1183.72  1025.13   460.24   460.24\n",
            " 1.4     3.92   141.70     3.92   481.90   556.45   481.90   215.83   215.83\n",
            " 1.5     1.85    69.07     1.85   236.37   272.94   236.37   105.52   105.52\n",
            " 1.6     0.89    34.86     0.89   120.32   138.94   120.32    53.47    53.47\n",
            " 1.7     0.43    18.12     0.43    63.27    73.05    63.27    27.95    27.95\n",
            " 1.8     0.21     9.65     0.21    34.22    39.51    34.22    15.00    15.00\n",
            " 1.9     0.10     5.24     0.10    18.96    21.89    18.96     8.22     8.22\n",
            " 2.0     0.04     2.88     0.04    10.72    12.38    10.72     4.58     4.58\n",
            " 2.1     0.01     1.59     0.01     6.17     7.12     6.17     2.59     2.59\n",
            " 2.2    -0.00     0.88    -0.00     3.59     4.15     3.59     1.47     1.47\n",
            " 2.3    -0.01     0.48    -0.01     2.11     2.44     2.11     0.83     0.83\n",
            " 2.4    -0.01     0.25    -0.01     1.25     1.44     1.25     0.47     0.47\n",
            " 2.5    -0.01     0.12    -0.01     0.73     0.85     0.73     0.25     0.25\n",
            " 2.6    -0.01     0.05    -0.01     0.43     0.49     0.43     0.13     0.13\n",
            " 2.7    -0.01     0.01    -0.01     0.24     0.28     0.24     0.06     0.06\n",
            " 2.8    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 2.9    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.0    -0.01    -0.03    -0.01     0.02     0.03     0.02    -0.02    -0.02\n",
            " 3.1    -0.01    -0.03    -0.01    -0.00    -0.00    -0.00    -0.02    -0.02\n",
            " 3.2    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.3    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.4    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5 55476.06    1e+05 55476.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 12342.78    1e+05 12342.78    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  3243.67    1e+05  3243.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8   973.26 33010.17   973.26    1e+05    1e+05    1e+05 49964.58 49964.58\n",
            " 0.9   325.20 11064.86   325.20 37154.78 42902.65 37154.78 16753.25 16753.25\n",
            " 1.0   118.73  4059.50   118.73 13645.79 15756.80 13645.79  6149.52  6149.52\n",
            " 1.1    46.65  1606.95    46.65  5410.18  6247.14  5410.18  2436.09  2436.09\n",
            " 1.2    19.49   678.54    19.49  2289.72  2643.95  2289.72  1029.76  1029.76\n",
            " 1.3     8.56   302.80     8.56  1025.13  1183.72  1025.13   460.24   460.24\n",
            " 1.4     3.92   141.70     3.92   481.90   556.45   481.90   215.83   215.83\n",
            " 1.5     1.85    69.07     1.85   236.37   272.94   236.37   105.52   105.52\n",
            " 1.6     0.89    34.86     0.89   120.32   138.94   120.32    53.47    53.47\n",
            " 1.7     0.43    18.12     0.43    63.27    73.05    63.27    27.95    27.95\n",
            " 1.8     0.21     9.65     0.21    34.22    39.51    34.22    15.00    15.00\n",
            " 1.9     0.10     5.24     0.10    18.96    21.89    18.96     8.22     8.22\n",
            " 2.0     0.04     2.88     0.04    10.72    12.38    10.72     4.58     4.58\n",
            " 2.1     0.01     1.59     0.01     6.17     7.12     6.17     2.59     2.59\n",
            " 2.2    -0.00     0.88    -0.00     3.59     4.15     3.59     1.47     1.47\n",
            " 2.3    -0.01     0.48    -0.01     2.11     2.44     2.11     0.83     0.83\n",
            " 2.4    -0.01     0.25    -0.01     1.25     1.44     1.25     0.47     0.47\n",
            " 2.5    -0.01     0.12    -0.01     0.73     0.85     0.73     0.25     0.25\n",
            " 2.6    -0.01     0.05    -0.01     0.43     0.49     0.43     0.13     0.13\n",
            " 2.7    -0.01     0.01    -0.01     0.24     0.28     0.24     0.06     0.06\n",
            " 2.8    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 2.9    -0.01    -0.02    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.0    -0.01    -0.03    -0.01     0.02     0.03     0.02    -0.02    -0.02\n",
            " 3.1    -0.01    -0.03    -0.01    -0.00    -0.00    -0.00    -0.02    -0.02\n",
            " 3.2    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.3    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.4    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "                6689.7          2223.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, HD         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-HD interactions.\n",
            "\n",
            "               59394.2            84.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-OA interactions.\n",
            "\n",
            "                1758.7             8.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-H interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-C interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-SA interactions.\n",
            "\n",
            "              199118.6           143.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-A interactions.\n",
            "\n",
            "               89860.2            97.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-NA interactions.\n",
            "\n",
            "               89860.2            97.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     NA, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for NA-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05 55476.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 35735.60    1e+05 12342.78    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8666.11    1e+05  3243.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2359.92 33010.17   973.26    1e+05    1e+05    1e+05 49964.58 49964.58\n",
            " 0.9   700.69 11064.86   325.20 37154.78 42902.65 37154.78 16753.25 16753.25\n",
            " 1.0   220.94  4059.50   118.73 13645.79 15756.80 13645.79  6149.52  6149.52\n",
            " 1.1    71.96  1606.95    46.65  5410.18  6247.14  5410.18  2436.09  2436.09\n",
            " 1.2    23.32   678.54    19.49  2289.72  2643.95  2289.72  1029.76  1029.76\n",
            " 1.3     7.01   302.80     8.56  1025.13  1183.72  1025.13   460.24   460.24\n",
            " 1.4     1.56   141.70     3.92   481.90   556.45   481.90   215.83   215.83\n",
            " 1.5    -0.15    69.07     1.85   236.37   272.94   236.37   105.52   105.52\n",
            " 1.6    -0.57    34.86     0.89   120.32   138.94   120.32    53.47    53.47\n",
            " 1.7    -0.60    18.12     0.43    63.27    73.05    63.27    27.95    27.95\n",
            " 1.8    -0.60     9.65     0.21    34.22    39.51    34.22    15.00    15.00\n",
            " 1.9    -0.60     5.24     0.10    18.96    21.89    18.96     8.22     8.22\n",
            " 2.0    -0.60     2.88     0.04    10.72    12.38    10.72     4.58     4.58\n",
            " 2.1    -0.60     1.59     0.01     6.17     7.12     6.17     2.59     2.59\n",
            " 2.2    -0.58     0.88    -0.00     3.59     4.15     3.59     1.47     1.47\n",
            " 2.3    -0.48     0.48    -0.01     2.11     2.44     2.11     0.83     0.83\n",
            " 2.4    -0.37     0.25    -0.01     1.25     1.44     1.25     0.47     0.47\n",
            " 2.5    -0.27     0.12    -0.01     0.73     0.85     0.73     0.25     0.25\n",
            " 2.6    -0.20     0.05    -0.01     0.43     0.49     0.43     0.13     0.13\n",
            " 2.7    -0.14     0.01    -0.01     0.24     0.28     0.24     0.06     0.06\n",
            " 2.8    -0.10    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 2.9    -0.07    -0.02    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.0    -0.05    -0.03    -0.01     0.02     0.03     0.02    -0.02    -0.02\n",
            " 3.1    -0.04    -0.03    -0.01    -0.00    -0.00    -0.00    -0.02    -0.02\n",
            " 3.2    -0.03    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.3    -0.02    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.4    -0.02    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05 55476.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 35735.60    1e+05 12342.78    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8666.11    1e+05  3243.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2359.92 33010.17   973.26    1e+05    1e+05    1e+05 49964.58 49964.58\n",
            " 0.9   700.69 11064.86   325.20 37154.78 42902.65 37154.78 16753.25 16753.25\n",
            " 1.0   220.94  4059.50   118.73 13645.79 15756.80 13645.79  6149.52  6149.52\n",
            " 1.1    71.96  1606.95    46.65  5410.18  6247.14  5410.18  2436.09  2436.09\n",
            " 1.2    23.32   678.54    19.49  2289.72  2643.95  2289.72  1029.76  1029.76\n",
            " 1.3     7.01   302.80     8.56  1025.13  1183.72  1025.13   460.24   460.24\n",
            " 1.4     1.56   141.70     3.92   481.90   556.45   481.90   215.83   215.83\n",
            " 1.5    -0.15    69.07     1.85   236.37   272.94   236.37   105.52   105.52\n",
            " 1.6    -0.57    34.86     0.89   120.32   138.94   120.32    53.47    53.47\n",
            " 1.7    -0.60    18.12     0.43    63.27    73.05    63.27    27.95    27.95\n",
            " 1.8    -0.60     9.65     0.21    34.22    39.51    34.22    15.00    15.00\n",
            " 1.9    -0.60     5.24     0.10    18.96    21.89    18.96     8.22     8.22\n",
            " 2.0    -0.60     2.88     0.04    10.72    12.38    10.72     4.58     4.58\n",
            " 2.1    -0.60     1.59     0.01     6.17     7.12     6.17     2.59     2.59\n",
            " 2.2    -0.58     0.88    -0.00     3.59     4.15     3.59     1.47     1.47\n",
            " 2.3    -0.48     0.48    -0.01     2.11     2.44     2.11     0.83     0.83\n",
            " 2.4    -0.37     0.25    -0.01     1.25     1.44     1.25     0.47     0.47\n",
            " 2.5    -0.27     0.12    -0.01     0.73     0.85     0.73     0.25     0.25\n",
            " 2.6    -0.20     0.05    -0.01     0.43     0.49     0.43     0.13     0.13\n",
            " 2.7    -0.14     0.01    -0.01     0.24     0.28     0.24     0.06     0.06\n",
            " 2.8    -0.10    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 2.9    -0.07    -0.02    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.0    -0.05    -0.03    -0.01     0.02     0.03     0.02    -0.02    -0.02\n",
            " 3.1    -0.04    -0.03    -0.01    -0.00    -0.00    -0.00    -0.02    -0.02\n",
            " 3.2    -0.03    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.3    -0.02    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.4    -0.02    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "                6689.7          2223.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, HD         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-HD interactions.\n",
            "\n",
            "               38323.1            71.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-OA interactions.\n",
            "\n",
            "                1003.1             6.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-H interactions.\n",
            "\n",
            "              136402.3           125.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-C interactions.\n",
            "\n",
            "              157503.8           144.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-SA interactions.\n",
            "\n",
            "              136402.3           125.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-A interactions.\n",
            "\n",
            "               59394.2            84.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-NA interactions.\n",
            "\n",
            "               59394.2            84.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     OA, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for OA-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05 31630.45    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 35735.60    1e+05  7034.81    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8666.11 70824.32  1847.51    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2359.92 21286.48   553.71 75860.38 87596.02 75860.38 33010.17 33010.17\n",
            " 0.9   700.69  7132.00   184.68 25440.38 29376.02 25440.38 11064.86 11064.86\n",
            " 1.0   220.94  2614.83    67.23  9340.64 10785.64  9340.64  4059.50  4059.50\n",
            " 1.1    71.96  1034.02    26.30  3701.64  4274.29  3701.64  1606.95  1606.95\n",
            " 1.2    23.32   435.97    10.91  1565.60  1807.80  1565.60   678.54   678.54\n",
            " 1.3     7.01   194.14     4.75   700.28   808.61   700.28   302.80   302.80\n",
            " 1.4     1.56    90.58     2.14   328.77   379.63   328.77   141.70   141.70\n",
            " 1.5    -0.15    43.97     0.99   160.97   185.87   160.97    69.07    69.07\n",
            " 1.6    -0.57    22.06     0.46    81.75    94.39    81.75    34.86    34.86\n",
            " 1.7    -0.60    11.38     0.21    42.84    49.47    42.84    18.12    18.12\n",
            " 1.8    -0.60     6.00     0.09    23.07    26.64    23.07     9.65     9.65\n",
            " 1.9    -0.60     3.21     0.04    12.71    14.68    12.71     5.24     5.24\n",
            " 2.0    -0.60     1.73     0.01     7.14     8.24     7.14     2.88     2.88\n",
            " 2.1    -0.60     0.93    -0.00     4.06     4.69     4.06     1.59     1.59\n",
            " 2.2    -0.58     0.49    -0.01     2.34     2.70     2.34     0.88     0.88\n",
            " 2.3    -0.48     0.25    -0.01     1.35     1.56     1.35     0.48     0.48\n",
            " 2.4    -0.37     0.11    -0.01     0.78     0.90     0.78     0.25     0.25\n",
            " 2.5    -0.27     0.04    -0.01     0.44     0.51     0.44     0.12     0.12\n",
            " 2.6    -0.20     0.00    -0.01     0.24     0.28     0.24     0.05     0.05\n",
            " 2.7    -0.14    -0.02    -0.01     0.12     0.14     0.12     0.01     0.01\n",
            " 2.8    -0.10    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 2.9    -0.07    -0.03    -0.01     0.01     0.02     0.01    -0.02    -0.02\n",
            " 3.0    -0.05    -0.03    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.1    -0.04    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.2    -0.03    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.3    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.4    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05 31630.45    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 35735.60    1e+05  7034.81    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  8666.11 70824.32  1847.51    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  2359.92 21286.48   553.71 75860.38 87596.02 75860.38 33010.17 33010.17\n",
            " 0.9   700.69  7132.00   184.68 25440.38 29376.02 25440.38 11064.86 11064.86\n",
            " 1.0   220.94  2614.83    67.23  9340.64 10785.64  9340.64  4059.50  4059.50\n",
            " 1.1    71.96  1034.02    26.30  3701.64  4274.29  3701.64  1606.95  1606.95\n",
            " 1.2    23.32   435.97    10.91  1565.60  1807.80  1565.60   678.54   678.54\n",
            " 1.3     7.01   194.14     4.75   700.28   808.61   700.28   302.80   302.80\n",
            " 1.4     1.56    90.58     2.14   328.77   379.63   328.77   141.70   141.70\n",
            " 1.5    -0.15    43.97     0.99   160.97   185.87   160.97    69.07    69.07\n",
            " 1.6    -0.57    22.06     0.46    81.75    94.39    81.75    34.86    34.86\n",
            " 1.7    -0.60    11.38     0.21    42.84    49.47    42.84    18.12    18.12\n",
            " 1.8    -0.60     6.00     0.09    23.07    26.64    23.07     9.65     9.65\n",
            " 1.9    -0.60     3.21     0.04    12.71    14.68    12.71     5.24     5.24\n",
            " 2.0    -0.60     1.73     0.01     7.14     8.24     7.14     2.88     2.88\n",
            " 2.1    -0.60     0.93    -0.00     4.06     4.69     4.06     1.59     1.59\n",
            " 2.2    -0.58     0.49    -0.01     2.34     2.70     2.34     0.88     0.88\n",
            " 2.3    -0.48     0.25    -0.01     1.35     1.56     1.35     0.48     0.48\n",
            " 2.4    -0.37     0.11    -0.01     0.78     0.90     0.78     0.25     0.25\n",
            " 2.5    -0.27     0.04    -0.01     0.44     0.51     0.44     0.12     0.12\n",
            " 2.6    -0.20     0.00    -0.01     0.24     0.28     0.24     0.05     0.05\n",
            " 2.7    -0.14    -0.02    -0.01     0.12     0.14     0.12     0.01     0.01\n",
            " 2.8    -0.10    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 2.9    -0.07    -0.03    -0.01     0.01     0.02     0.01    -0.02    -0.02\n",
            " 3.0    -0.05    -0.03    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.1    -0.04    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.2    -0.03    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.3    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.4    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.3    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.5    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.7    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "                 490.8             3.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-HD interactions.\n",
            "\n",
            "               19685.2            40.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-OA interactions.\n",
            "\n",
            "                 490.8             3.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-H interactions.\n",
            "\n",
            "               71716.1            72.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-C interactions.\n",
            "\n",
            "               82810.6            83.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-SA interactions.\n",
            "\n",
            "               71716.1            72.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-A interactions.\n",
            "\n",
            "               30796.5            48.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-NA interactions.\n",
            "\n",
            "               30796.5            48.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     F, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for F-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4 86246.81    1e+05 86246.81    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5 15475.33    1e+05 15475.33    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6  3441.20    1e+05  3441.20    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7   903.45 36374.35   903.45    1e+05    1e+05    1e+05 56927.04 56927.04\n",
            " 0.8   270.62 10931.07   270.62 39880.27 46049.77 39880.27 17112.72 17112.72\n",
            " 0.9    90.18  3661.71    90.18 13373.00 15441.81 13373.00  5735.27  5735.27\n",
            " 1.0    32.78  1342.09    32.78  4909.35  5668.82  4909.35  2103.70  2103.70\n",
            " 1.1    12.80   530.48    12.80  1945.15  2246.07  1945.15   832.47   832.47\n",
            " 1.2     5.29   223.51     5.29   822.46   949.69   822.46   351.34   351.34\n",
            " 1.3     2.29    99.43     2.29   367.73   424.61   367.73   156.68   156.68\n",
            " 1.4     1.03    46.33     1.03   172.54   199.23   172.54    73.24    73.24\n",
            " 1.5     0.47    22.44     0.47    84.41    97.47    84.41    35.65    35.65\n",
            " 1.6     0.22    11.23     0.22    42.82    49.44    42.82    17.96    17.96\n",
            " 1.7     0.10     5.77     0.10    22.41    25.88    22.41     9.31     9.31\n",
            " 1.8     0.04     3.03     0.04    12.05    13.91    12.05     4.94     4.94\n",
            " 1.9     0.01     1.61     0.01     6.62     7.64     6.62     2.67     2.67\n",
            " 2.0     0.00     0.86     0.00     3.70     4.28     3.70     1.46     1.46\n",
            " 2.1    -0.00     0.45    -0.00     2.10     2.42     2.10     0.80     0.80\n",
            " 2.2    -0.01     0.23    -0.01     1.20     1.38     1.20     0.44     0.44\n",
            " 2.3    -0.01     0.11    -0.01     0.69     0.79     0.69     0.23     0.23\n",
            " 2.4    -0.01     0.05    -0.01     0.39     0.45     0.39     0.12     0.12\n",
            " 2.5    -0.01     0.01    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 2.6    -0.01    -0.01    -0.01     0.11     0.13     0.11     0.02     0.02\n",
            " 2.7    -0.01    -0.02    -0.01     0.06     0.06     0.06    -0.00    -0.00\n",
            " 2.8    -0.01    -0.02    -0.01     0.02     0.02     0.02    -0.01    -0.01\n",
            " 2.9    -0.01    -0.02    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.0    -0.01    -0.02    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.1    -0.01    -0.02    -0.01    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.2    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.3    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.4    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.5    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.7    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.8    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.1    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.2    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.3    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.4    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.5    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.7    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.8    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.00    -0.00\n",
            " 5.0    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.00    -0.00\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4 86246.81    1e+05 86246.81    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5 15475.33    1e+05 15475.33    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6  3441.20    1e+05  3441.20    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7   903.45 36374.35   903.45    1e+05    1e+05    1e+05 56927.04 56927.04\n",
            " 0.8   270.62 10931.07   270.62 39880.27 46049.77 39880.27 17112.72 17112.72\n",
            " 0.9    90.18  3661.71    90.18 13373.00 15441.81 13373.00  5735.27  5735.27\n",
            " 1.0    32.78  1342.09    32.78  4909.35  5668.82  4909.35  2103.70  2103.70\n",
            " 1.1    12.80   530.48    12.80  1945.15  2246.07  1945.15   832.47   832.47\n",
            " 1.2     5.29   223.51     5.29   822.46   949.69   822.46   351.34   351.34\n",
            " 1.3     2.29    99.43     2.29   367.73   424.61   367.73   156.68   156.68\n",
            " 1.4     1.03    46.33     1.03   172.54   199.23   172.54    73.24    73.24\n",
            " 1.5     0.47    22.44     0.47    84.41    97.47    84.41    35.65    35.65\n",
            " 1.6     0.22    11.23     0.22    42.82    49.44    42.82    17.96    17.96\n",
            " 1.7     0.10     5.77     0.10    22.41    25.88    22.41     9.31     9.31\n",
            " 1.8     0.04     3.03     0.04    12.05    13.91    12.05     4.94     4.94\n",
            " 1.9     0.01     1.61     0.01     6.62     7.64     6.62     2.67     2.67\n",
            " 2.0     0.00     0.86     0.00     3.70     4.28     3.70     1.46     1.46\n",
            " 2.1    -0.00     0.45    -0.00     2.10     2.42     2.10     0.80     0.80\n",
            " 2.2    -0.01     0.23    -0.01     1.20     1.38     1.20     0.44     0.44\n",
            " 2.3    -0.01     0.11    -0.01     0.69     0.79     0.69     0.23     0.23\n",
            " 2.4    -0.01     0.05    -0.01     0.39     0.45     0.39     0.12     0.12\n",
            " 2.5    -0.01     0.01    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 2.6    -0.01    -0.01    -0.01     0.11     0.13     0.11     0.02     0.02\n",
            " 2.7    -0.01    -0.02    -0.01     0.06     0.06     0.06    -0.00    -0.00\n",
            " 2.8    -0.01    -0.02    -0.01     0.02     0.02     0.02    -0.01    -0.01\n",
            " 2.9    -0.01    -0.02    -0.01     0.00     0.00     0.00    -0.02    -0.02\n",
            " 3.0    -0.01    -0.02    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.1    -0.01    -0.02    -0.01    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.2    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.3    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.4    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.5    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.6    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.7    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.8    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 3.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.1    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.2    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 4.3    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.4    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.5    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.6    -0.00    -0.01    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.7    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.8    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.01    -0.01\n",
            " 4.9    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.00    -0.00\n",
            " 5.0    -0.00    -0.00    -0.00    -0.01    -0.01    -0.01    -0.00    -0.00\n",
            "\n",
            "\n",
            "                8279.4            18.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-HD interactions.\n",
            "\n",
            "              218817.3           170.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-OA interactions.\n",
            "\n",
            "                8279.4            18.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-H interactions.\n",
            "\n",
            "              649528.1           273.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-C interactions.\n",
            "\n",
            "              750010.4           315.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-SA interactions.\n",
            "\n",
            "              649528.1           273.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-A interactions.\n",
            "\n",
            "              315307.8           193.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-NA interactions.\n",
            "\n",
            "              315307.8           193.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     P, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for P-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 58157.40    1e+05 58157.40    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 15296.71    1e+05 15296.71    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4596.38    1e+05  4596.38    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1539.42 40824.78  1539.42    1e+05    1e+05    1e+05 58849.57 58849.57\n",
            " 1.0   564.07 14992.30   564.07 44563.54 51457.54 44563.54 21617.03 21617.03\n",
            " 1.1   222.86  5943.23   222.86 17680.09 20415.21 17680.09  8572.59  8572.59\n",
            " 1.2    93.84  2514.83    93.84  7489.95  8648.65  7489.95  3629.38  3629.38\n",
            " 1.3    41.71  1125.59    41.71  3357.95  3877.43  3357.95  1625.70  1625.70\n",
            " 1.4    19.41   528.92    19.41  1581.56  1826.23  1581.56   764.74   764.74\n",
            " 1.5     9.39   259.29     9.39   777.78   898.10   777.78   375.45   375.45\n",
            " 1.6     4.69   131.90     4.69   397.32   458.79   397.32   191.36   191.36\n",
            " 1.7     2.40    69.29     2.40   209.90   242.37   209.90   100.79   100.79\n",
            " 1.8     1.25    37.42     1.25   114.23   131.90   114.23    54.63    54.63\n",
            " 1.9     0.66    20.70     0.66    63.81    73.68    63.81    30.36    30.36\n",
            " 2.0     0.35    11.68     0.35    36.48    42.12    36.48    17.24    17.24\n",
            " 2.1     0.18     6.70     0.18    21.27    24.56    21.27     9.97     9.97\n",
            " 2.2     0.09     3.89     0.09    12.62    14.58    12.62     5.85     5.85\n",
            " 2.3     0.04     2.27     0.04     7.60     8.77     7.60     3.47     3.47\n",
            " 2.4     0.02     1.33     0.02     4.63     5.34     4.63     2.07     2.07\n",
            " 2.5     0.00     0.78     0.00     2.84     3.28     2.84     1.24     1.24\n",
            " 2.6    -0.01     0.44    -0.01     1.75     2.02     1.75     0.74     0.74\n",
            " 2.7    -0.01     0.24    -0.01     1.08     1.25     1.08     0.43     0.43\n",
            " 2.8    -0.01     0.13    -0.01     0.66     0.77     0.66     0.25     0.25\n",
            " 2.9    -0.01     0.05    -0.01     0.40     0.46     0.40     0.13     0.13\n",
            " 3.0    -0.01     0.01    -0.01     0.24     0.27     0.24     0.06     0.06\n",
            " 3.1    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.2    -0.01    -0.02    -0.01     0.07     0.08     0.07    -0.00    -0.00\n",
            " 3.3    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 58157.40    1e+05 58157.40    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 15296.71    1e+05 15296.71    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4596.38    1e+05  4596.38    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1539.42 40824.78  1539.42    1e+05    1e+05    1e+05 58849.57 58849.57\n",
            " 1.0   564.07 14992.30   564.07 44563.54 51457.54 44563.54 21617.03 21617.03\n",
            " 1.1   222.86  5943.23   222.86 17680.09 20415.21 17680.09  8572.59  8572.59\n",
            " 1.2    93.84  2514.83    93.84  7489.95  8648.65  7489.95  3629.38  3629.38\n",
            " 1.3    41.71  1125.59    41.71  3357.95  3877.43  3357.95  1625.70  1625.70\n",
            " 1.4    19.41   528.92    19.41  1581.56  1826.23  1581.56   764.74   764.74\n",
            " 1.5     9.39   259.29     9.39   777.78   898.10   777.78   375.45   375.45\n",
            " 1.6     4.69   131.90     4.69   397.32   458.79   397.32   191.36   191.36\n",
            " 1.7     2.40    69.29     2.40   209.90   242.37   209.90   100.79   100.79\n",
            " 1.8     1.25    37.42     1.25   114.23   131.90   114.23    54.63    54.63\n",
            " 1.9     0.66    20.70     0.66    63.81    73.68    63.81    30.36    30.36\n",
            " 2.0     0.35    11.68     0.35    36.48    42.12    36.48    17.24    17.24\n",
            " 2.1     0.18     6.70     0.18    21.27    24.56    21.27     9.97     9.97\n",
            " 2.2     0.09     3.89     0.09    12.62    14.58    12.62     5.85     5.85\n",
            " 2.3     0.04     2.27     0.04     7.60     8.77     7.60     3.47     3.47\n",
            " 2.4     0.02     1.33     0.02     4.63     5.34     4.63     2.07     2.07\n",
            " 2.5     0.00     0.78     0.00     2.84     3.28     2.84     1.24     1.24\n",
            " 2.6    -0.01     0.44    -0.01     1.75     2.02     1.75     0.74     0.74\n",
            " 2.7    -0.01     0.24    -0.01     1.08     1.25     1.08     0.43     0.43\n",
            " 2.8    -0.01     0.13    -0.01     0.66     0.77     0.66     0.25     0.25\n",
            " 2.9    -0.01     0.05    -0.01     0.40     0.46     0.40     0.13     0.13\n",
            " 3.0    -0.01     0.01    -0.01     0.24     0.27     0.24     0.06     0.06\n",
            " 3.1    -0.01    -0.01    -0.01     0.13     0.15     0.13     0.02     0.02\n",
            " 3.2    -0.01    -0.02    -0.01     0.07     0.08     0.07    -0.00    -0.00\n",
            " 3.3    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "               36031.0          6918.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, HD         12              10\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-HD interactions.\n",
            "\n",
            "              157503.8           144.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-OA interactions.\n",
            "\n",
            "                5586.2            15.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-H interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-C interactions.\n",
            "\n",
            "              557674.7           272.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-SA interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-A interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-NA interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     SA, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for SA-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05 39231.90    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 55125.38    1e+05 10317.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8 15816.39 87596.02  3099.17    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  5024.44 29376.02  1037.47 90166.80    1e+05 90166.80 42902.65 42902.65\n",
            " 1.0  1733.22 10785.64   379.86 33126.97 38251.73 33126.97 15756.80 15756.80\n",
            " 1.1   639.20  4274.29   149.91 13140.77 15173.65 13140.77  6247.14  6247.14\n",
            " 1.2   248.74  1807.80    63.02  5565.70  6426.72  5565.70  2643.95  2643.95\n",
            " 1.3   100.94   808.61    27.94  2494.48  2880.38  2494.48  1183.72  1183.72\n",
            " 1.4    42.23   379.63    12.96  1174.37  1356.04  1174.37   556.45   556.45\n",
            " 1.5    17.99   185.87     6.24   577.19   666.48   577.19   272.94   272.94\n",
            " 1.6     7.69    94.39     3.09   294.62   340.20   294.62   138.94   138.94\n",
            " 1.7     3.22    49.47     1.57   155.48   179.53   155.48    73.05    73.05\n",
            " 1.8     1.26    26.64     0.81    84.50    97.57    84.50    39.51    39.51\n",
            " 1.9     0.42    14.68     0.42    47.12    54.41    47.12    21.89    21.89\n",
            " 2.0     0.06     8.24     0.21    26.87    31.03    26.87    12.38    12.38\n",
            " 2.1    -0.08     4.69     0.11    15.63    18.04    15.63     7.12     7.12\n",
            " 2.2    -0.12     2.70     0.05     9.24    10.66     9.24     4.15     4.15\n",
            " 2.3    -0.12     1.56     0.02     5.53     6.39     5.53     2.44     2.44\n",
            " 2.4    -0.12     0.90     0.00     3.35     3.86     3.35     1.44     1.44\n",
            " 2.5    -0.12     0.51    -0.01     2.04     2.35     2.04     0.85     0.85\n",
            " 2.6    -0.12     0.28    -0.01     1.24     1.43     1.24     0.49     0.49\n",
            " 2.7    -0.12     0.14    -0.01     0.75     0.87     0.75     0.28     0.28\n",
            " 2.8    -0.12     0.06    -0.01     0.45     0.52     0.45     0.15     0.15\n",
            " 2.9    -0.10     0.02    -0.01     0.26     0.31     0.26     0.07     0.07\n",
            " 3.0    -0.09    -0.01    -0.01     0.15     0.17     0.15     0.03     0.03\n",
            " 3.1    -0.07    -0.02    -0.01     0.07     0.09     0.07    -0.00    -0.00\n",
            " 3.2    -0.06    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.3    -0.04    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.4    -0.03    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.5    -0.03    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05 39231.90    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 55125.38    1e+05 10317.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8 15816.39 87596.02  3099.17    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  5024.44 29376.02  1037.47 90166.80    1e+05 90166.80 42902.65 42902.65\n",
            " 1.0  1733.22 10785.64   379.86 33126.97 38251.73 33126.97 15756.80 15756.80\n",
            " 1.1   639.20  4274.29   149.91 13140.77 15173.65 13140.77  6247.14  6247.14\n",
            " 1.2   248.74  1807.80    63.02  5565.70  6426.72  5565.70  2643.95  2643.95\n",
            " 1.3   100.94   808.61    27.94  2494.48  2880.38  2494.48  1183.72  1183.72\n",
            " 1.4    42.23   379.63    12.96  1174.37  1356.04  1174.37   556.45   556.45\n",
            " 1.5    17.99   185.87     6.24   577.19   666.48   577.19   272.94   272.94\n",
            " 1.6     7.69    94.39     3.09   294.62   340.20   294.62   138.94   138.94\n",
            " 1.7     3.22    49.47     1.57   155.48   179.53   155.48    73.05    73.05\n",
            " 1.8     1.26    26.64     0.81    84.50    97.57    84.50    39.51    39.51\n",
            " 1.9     0.42    14.68     0.42    47.12    54.41    47.12    21.89    21.89\n",
            " 2.0     0.06     8.24     0.21    26.87    31.03    26.87    12.38    12.38\n",
            " 2.1    -0.08     4.69     0.11    15.63    18.04    15.63     7.12     7.12\n",
            " 2.2    -0.12     2.70     0.05     9.24    10.66     9.24     4.15     4.15\n",
            " 2.3    -0.12     1.56     0.02     5.53     6.39     5.53     2.44     2.44\n",
            " 2.4    -0.12     0.90     0.00     3.35     3.86     3.35     1.44     1.44\n",
            " 2.5    -0.12     0.51    -0.01     2.04     2.35     2.04     0.85     0.85\n",
            " 2.6    -0.12     0.28    -0.01     1.24     1.43     1.24     0.49     0.49\n",
            " 2.7    -0.12     0.14    -0.01     0.75     0.87     0.75     0.28     0.28\n",
            " 2.8    -0.12     0.06    -0.01     0.45     0.52     0.45     0.15     0.15\n",
            " 2.9    -0.10     0.02    -0.01     0.26     0.31     0.26     0.07     0.07\n",
            " 3.0    -0.09    -0.01    -0.01     0.15     0.17     0.15     0.03     0.03\n",
            " 3.1    -0.07    -0.02    -0.01     0.07     0.09     0.07    -0.00    -0.00\n",
            " 3.2    -0.06    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.3    -0.04    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.4    -0.03    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.5    -0.03    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.02    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "                5586.2            15.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-HD interactions.\n",
            "\n",
            "              157503.8           144.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-OA interactions.\n",
            "\n",
            "                5586.2            15.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-H interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-C interactions.\n",
            "\n",
            "              557674.7           272.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-SA interactions.\n",
            "\n",
            "              482960.4           235.8 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-A interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-NA interactions.\n",
            "\n",
            "              229922.4           165.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     S, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for S-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 39231.90    1e+05 39231.90    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 10317.06    1e+05 10317.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  3099.17 87596.02  3099.17    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1037.47 29376.02  1037.47 90166.80    1e+05 90166.80 42902.65 42902.65\n",
            " 1.0   379.86 10785.64   379.86 33126.97 38251.73 33126.97 15756.80 15756.80\n",
            " 1.1   149.91  4274.29   149.91 13140.77 15173.65 13140.77  6247.14  6247.14\n",
            " 1.2    63.02  1807.80    63.02  5565.70  6426.72  5565.70  2643.95  2643.95\n",
            " 1.3    27.94   808.61    27.94  2494.48  2880.38  2494.48  1183.72  1183.72\n",
            " 1.4    12.96   379.63    12.96  1174.37  1356.04  1174.37   556.45   556.45\n",
            " 1.5     6.24   185.87     6.24   577.19   666.48   577.19   272.94   272.94\n",
            " 1.6     3.09    94.39     3.09   294.62   340.20   294.62   138.94   138.94\n",
            " 1.7     1.57    49.47     1.57   155.48   179.53   155.48    73.05    73.05\n",
            " 1.8     0.81    26.64     0.81    84.50    97.57    84.50    39.51    39.51\n",
            " 1.9     0.42    14.68     0.42    47.12    54.41    47.12    21.89    21.89\n",
            " 2.0     0.21     8.24     0.21    26.87    31.03    26.87    12.38    12.38\n",
            " 2.1     0.11     4.69     0.11    15.63    18.04    15.63     7.12     7.12\n",
            " 2.2     0.05     2.70     0.05     9.24    10.66     9.24     4.15     4.15\n",
            " 2.3     0.02     1.56     0.02     5.53     6.39     5.53     2.44     2.44\n",
            " 2.4     0.00     0.90     0.00     3.35     3.86     3.35     1.44     1.44\n",
            " 2.5    -0.01     0.51    -0.01     2.04     2.35     2.04     0.85     0.85\n",
            " 2.6    -0.01     0.28    -0.01     1.24     1.43     1.24     0.49     0.49\n",
            " 2.7    -0.01     0.14    -0.01     0.75     0.87     0.75     0.28     0.28\n",
            " 2.8    -0.01     0.06    -0.01     0.45     0.52     0.45     0.15     0.15\n",
            " 2.9    -0.01     0.02    -0.01     0.26     0.31     0.26     0.07     0.07\n",
            " 3.0    -0.01    -0.01    -0.01     0.15     0.17     0.15     0.03     0.03\n",
            " 3.1    -0.01    -0.02    -0.01     0.07     0.09     0.07    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 39231.90    1e+05 39231.90    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 10317.06    1e+05 10317.06    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  3099.17 87596.02  3099.17    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1037.47 29376.02  1037.47 90166.80    1e+05 90166.80 42902.65 42902.65\n",
            " 1.0   379.86 10785.64   379.86 33126.97 38251.73 33126.97 15756.80 15756.80\n",
            " 1.1   149.91  4274.29   149.91 13140.77 15173.65 13140.77  6247.14  6247.14\n",
            " 1.2    63.02  1807.80    63.02  5565.70  6426.72  5565.70  2643.95  2643.95\n",
            " 1.3    27.94   808.61    27.94  2494.48  2880.38  2494.48  1183.72  1183.72\n",
            " 1.4    12.96   379.63    12.96  1174.37  1356.04  1174.37   556.45   556.45\n",
            " 1.5     6.24   185.87     6.24   577.19   666.48   577.19   272.94   272.94\n",
            " 1.6     3.09    94.39     3.09   294.62   340.20   294.62   138.94   138.94\n",
            " 1.7     1.57    49.47     1.57   155.48   179.53   155.48    73.05    73.05\n",
            " 1.8     0.81    26.64     0.81    84.50    97.57    84.50    39.51    39.51\n",
            " 1.9     0.42    14.68     0.42    47.12    54.41    47.12    21.89    21.89\n",
            " 2.0     0.21     8.24     0.21    26.87    31.03    26.87    12.38    12.38\n",
            " 2.1     0.11     4.69     0.11    15.63    18.04    15.63     7.12     7.12\n",
            " 2.2     0.05     2.70     0.05     9.24    10.66     9.24     4.15     4.15\n",
            " 2.3     0.02     1.56     0.02     5.53     6.39     5.53     2.44     2.44\n",
            " 2.4     0.00     0.90     0.00     3.35     3.86     3.35     1.44     1.44\n",
            " 2.5    -0.01     0.51    -0.01     2.04     2.35     2.04     0.85     0.85\n",
            " 2.6    -0.01     0.28    -0.01     1.24     1.43     1.24     0.49     0.49\n",
            " 2.7    -0.01     0.14    -0.01     0.75     0.87     0.75     0.28     0.28\n",
            " 2.8    -0.01     0.06    -0.01     0.45     0.52     0.45     0.15     0.15\n",
            " 2.9    -0.01     0.02    -0.01     0.26     0.31     0.26     0.07     0.07\n",
            " 3.0    -0.01    -0.01    -0.01     0.15     0.17     0.15     0.03     0.03\n",
            " 3.1    -0.01    -0.02    -0.01     0.07     0.09     0.07    -0.00    -0.00\n",
            " 3.2    -0.01    -0.03    -0.01     0.03     0.03     0.03    -0.02    -0.02\n",
            " 3.3    -0.01    -0.03    -0.01     0.00     0.00     0.00    -0.03    -0.03\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.02    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "                7846.0            19.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-HD interactions.\n",
            "\n",
            "              214768.7           183.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-OA interactions.\n",
            "\n",
            "                7846.0            19.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-H interactions.\n",
            "\n",
            "              648863.7           296.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-C interactions.\n",
            "\n",
            "              749243.3           342.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-SA interactions.\n",
            "\n",
            "              648863.7           296.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-A interactions.\n",
            "\n",
            "              311664.2           208.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-NA interactions.\n",
            "\n",
            "              311664.2           208.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     Cl, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Cl-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 55107.39    1e+05 55107.39    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 14493.16    1e+05 14493.16    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4354.25    1e+05  4354.25    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1457.96 40062.62  1457.96    1e+05    1e+05    1e+05 58162.06 58162.06\n",
            " 1.0   534.01 14710.78   534.01 44511.91 51397.93 44511.91 21362.70 21362.70\n",
            " 1.1   210.86  5830.66   210.86 17658.19 20389.93 17658.19  8470.67  8470.67\n",
            " 1.2    88.71  2466.60    88.71  7479.81  8636.94  7479.81  3585.59  3585.59\n",
            " 1.3    39.38  1103.63    39.38  3352.85  3871.54  3352.85  1605.67  1605.67\n",
            " 1.4    18.29   518.35    18.29  1578.80  1823.04  1578.80   755.04   755.04\n",
            " 1.5     8.82   253.95     8.82   776.18   896.26   776.18   370.51   370.51\n",
            " 1.6     4.39   129.06     4.39   396.34   457.66   396.34   188.72   188.72\n",
            " 1.7     2.24    67.72     2.24   209.27   241.64   209.27    99.31    99.31\n",
            " 1.8     1.16    36.52     1.16   113.80   131.40   113.80    53.77    53.77\n",
            " 1.9     0.60    20.16     0.60    63.51    73.34    63.51    29.83    29.83\n",
            " 2.0     0.31    11.35     0.31    36.26    41.87    36.26    16.91    16.91\n",
            " 2.1     0.16     6.48     0.16    21.11    24.38    21.11     9.75     9.75\n",
            " 2.2     0.08     3.74     0.08    12.50    14.44    12.50     5.70     5.70\n",
            " 2.3     0.03     2.17     0.03     7.51     8.67     7.51     3.36     3.36\n",
            " 2.4     0.01     1.26     0.01     4.55     5.26     4.55     2.00     2.00\n",
            " 2.5    -0.00     0.72    -0.00     2.78     3.21     2.78     1.18     1.18\n",
            " 2.6    -0.01     0.41    -0.01     1.71     1.97     1.71     0.70     0.70\n",
            " 2.7    -0.01     0.22    -0.01     1.04     1.21     1.04     0.40     0.40\n",
            " 2.8    -0.01     0.10    -0.01     0.63     0.73     0.63     0.22     0.22\n",
            " 2.9    -0.01     0.04    -0.01     0.38     0.43     0.38     0.11     0.11\n",
            " 3.0    -0.01    -0.00    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 3.1    -0.01    -0.02    -0.01     0.12     0.13     0.12     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.01     0.02     0.01    -0.03    -0.03\n",
            " 3.4    -0.01    -0.04    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.04    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.04    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.9    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 55107.39    1e+05 55107.39    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 14493.16    1e+05 14493.16    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4354.25    1e+05  4354.25    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1457.96 40062.62  1457.96    1e+05    1e+05    1e+05 58162.06 58162.06\n",
            " 1.0   534.01 14710.78   534.01 44511.91 51397.93 44511.91 21362.70 21362.70\n",
            " 1.1   210.86  5830.66   210.86 17658.19 20389.93 17658.19  8470.67  8470.67\n",
            " 1.2    88.71  2466.60    88.71  7479.81  8636.94  7479.81  3585.59  3585.59\n",
            " 1.3    39.38  1103.63    39.38  3352.85  3871.54  3352.85  1605.67  1605.67\n",
            " 1.4    18.29   518.35    18.29  1578.80  1823.04  1578.80   755.04   755.04\n",
            " 1.5     8.82   253.95     8.82   776.18   896.26   776.18   370.51   370.51\n",
            " 1.6     4.39   129.06     4.39   396.34   457.66   396.34   188.72   188.72\n",
            " 1.7     2.24    67.72     2.24   209.27   241.64   209.27    99.31    99.31\n",
            " 1.8     1.16    36.52     1.16   113.80   131.40   113.80    53.77    53.77\n",
            " 1.9     0.60    20.16     0.60    63.51    73.34    63.51    29.83    29.83\n",
            " 2.0     0.31    11.35     0.31    36.26    41.87    36.26    16.91    16.91\n",
            " 2.1     0.16     6.48     0.16    21.11    24.38    21.11     9.75     9.75\n",
            " 2.2     0.08     3.74     0.08    12.50    14.44    12.50     5.70     5.70\n",
            " 2.3     0.03     2.17     0.03     7.51     8.67     7.51     3.36     3.36\n",
            " 2.4     0.01     1.26     0.01     4.55     5.26     4.55     2.00     2.00\n",
            " 2.5    -0.00     0.72    -0.00     2.78     3.21     2.78     1.18     1.18\n",
            " 2.6    -0.01     0.41    -0.01     1.71     1.97     1.71     0.70     0.70\n",
            " 2.7    -0.01     0.22    -0.01     1.04     1.21     1.04     0.40     0.40\n",
            " 2.8    -0.01     0.10    -0.01     0.63     0.73     0.63     0.22     0.22\n",
            " 2.9    -0.01     0.04    -0.01     0.38     0.43     0.38     0.11     0.11\n",
            " 3.0    -0.01    -0.00    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 3.1    -0.01    -0.02    -0.01     0.12     0.13     0.12     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.01     0.02     0.01    -0.03    -0.03\n",
            " 3.4    -0.01    -0.04    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.04    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.04    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.9    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            "\n",
            "\n",
            "                7846.0            19.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-HD interactions.\n",
            "\n",
            "              214768.7           183.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-OA interactions.\n",
            "\n",
            "                7846.0            19.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-H interactions.\n",
            "\n",
            "              648863.7           296.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-C interactions.\n",
            "\n",
            "              749243.3           342.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-SA interactions.\n",
            "\n",
            "              648863.7           296.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-A interactions.\n",
            "\n",
            "              311664.2           208.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-NA interactions.\n",
            "\n",
            "              311664.2           208.7 \n",
            "    E    =  -----------  -  -----------\n",
            "     CL, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for CL-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 55107.39    1e+05 55107.39    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 14493.16    1e+05 14493.16    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4354.25    1e+05  4354.25    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1457.96 40062.62  1457.96    1e+05    1e+05    1e+05 58162.06 58162.06\n",
            " 1.0   534.01 14710.78   534.01 44511.91 51397.93 44511.91 21362.70 21362.70\n",
            " 1.1   210.86  5830.66   210.86 17658.19 20389.93 17658.19  8470.67  8470.67\n",
            " 1.2    88.71  2466.60    88.71  7479.81  8636.94  7479.81  3585.59  3585.59\n",
            " 1.3    39.38  1103.63    39.38  3352.85  3871.54  3352.85  1605.67  1605.67\n",
            " 1.4    18.29   518.35    18.29  1578.80  1823.04  1578.80   755.04   755.04\n",
            " 1.5     8.82   253.95     8.82   776.18   896.26   776.18   370.51   370.51\n",
            " 1.6     4.39   129.06     4.39   396.34   457.66   396.34   188.72   188.72\n",
            " 1.7     2.24    67.72     2.24   209.27   241.64   209.27    99.31    99.31\n",
            " 1.8     1.16    36.52     1.16   113.80   131.40   113.80    53.77    53.77\n",
            " 1.9     0.60    20.16     0.60    63.51    73.34    63.51    29.83    29.83\n",
            " 2.0     0.31    11.35     0.31    36.26    41.87    36.26    16.91    16.91\n",
            " 2.1     0.16     6.48     0.16    21.11    24.38    21.11     9.75     9.75\n",
            " 2.2     0.08     3.74     0.08    12.50    14.44    12.50     5.70     5.70\n",
            " 2.3     0.03     2.17     0.03     7.51     8.67     7.51     3.36     3.36\n",
            " 2.4     0.01     1.26     0.01     4.55     5.26     4.55     2.00     2.00\n",
            " 2.5    -0.00     0.72    -0.00     2.78     3.21     2.78     1.18     1.18\n",
            " 2.6    -0.01     0.41    -0.01     1.71     1.97     1.71     0.70     0.70\n",
            " 2.7    -0.01     0.22    -0.01     1.04     1.21     1.04     0.40     0.40\n",
            " 2.8    -0.01     0.10    -0.01     0.63     0.73     0.63     0.22     0.22\n",
            " 2.9    -0.01     0.04    -0.01     0.38     0.43     0.38     0.11     0.11\n",
            " 3.0    -0.01    -0.00    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 3.1    -0.01    -0.02    -0.01     0.12     0.13     0.12     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.01     0.02     0.01    -0.03    -0.03\n",
            " 3.4    -0.01    -0.04    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.04    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.04    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.9    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 55107.39    1e+05 55107.39    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 14493.16    1e+05 14493.16    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  4354.25    1e+05  4354.25    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1457.96 40062.62  1457.96    1e+05    1e+05    1e+05 58162.06 58162.06\n",
            " 1.0   534.01 14710.78   534.01 44511.91 51397.93 44511.91 21362.70 21362.70\n",
            " 1.1   210.86  5830.66   210.86 17658.19 20389.93 17658.19  8470.67  8470.67\n",
            " 1.2    88.71  2466.60    88.71  7479.81  8636.94  7479.81  3585.59  3585.59\n",
            " 1.3    39.38  1103.63    39.38  3352.85  3871.54  3352.85  1605.67  1605.67\n",
            " 1.4    18.29   518.35    18.29  1578.80  1823.04  1578.80   755.04   755.04\n",
            " 1.5     8.82   253.95     8.82   776.18   896.26   776.18   370.51   370.51\n",
            " 1.6     4.39   129.06     4.39   396.34   457.66   396.34   188.72   188.72\n",
            " 1.7     2.24    67.72     2.24   209.27   241.64   209.27    99.31    99.31\n",
            " 1.8     1.16    36.52     1.16   113.80   131.40   113.80    53.77    53.77\n",
            " 1.9     0.60    20.16     0.60    63.51    73.34    63.51    29.83    29.83\n",
            " 2.0     0.31    11.35     0.31    36.26    41.87    36.26    16.91    16.91\n",
            " 2.1     0.16     6.48     0.16    21.11    24.38    21.11     9.75     9.75\n",
            " 2.2     0.08     3.74     0.08    12.50    14.44    12.50     5.70     5.70\n",
            " 2.3     0.03     2.17     0.03     7.51     8.67     7.51     3.36     3.36\n",
            " 2.4     0.01     1.26     0.01     4.55     5.26     4.55     2.00     2.00\n",
            " 2.5    -0.00     0.72    -0.00     2.78     3.21     2.78     1.18     1.18\n",
            " 2.6    -0.01     0.41    -0.01     1.71     1.97     1.71     0.70     0.70\n",
            " 2.7    -0.01     0.22    -0.01     1.04     1.21     1.04     0.40     0.40\n",
            " 2.8    -0.01     0.10    -0.01     0.63     0.73     0.63     0.22     0.22\n",
            " 2.9    -0.01     0.04    -0.01     0.38     0.43     0.38     0.11     0.11\n",
            " 3.0    -0.01    -0.00    -0.01     0.22     0.25     0.22     0.05     0.05\n",
            " 3.1    -0.01    -0.02    -0.01     0.12     0.13     0.12     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.06     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.01     0.02     0.01    -0.03    -0.03\n",
            " 3.4    -0.01    -0.04    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.04    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.04    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.1    -0.01    -0.04    -0.01    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.03    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.9    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            "\n",
            "\n",
            "               14811.7            29.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-HD interactions.\n",
            "\n",
            "              376097.6           264.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-OA interactions.\n",
            "\n",
            "               14811.7            29.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-H interactions.\n",
            "\n",
            "             1094035.8           419.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-C interactions.\n",
            "\n",
            "             1263283.7           484.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-SA interactions.\n",
            "\n",
            "             1094035.8           419.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-A interactions.\n",
            "\n",
            "              537584.8           298.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-NA interactions.\n",
            "\n",
            "              537584.8           298.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     Br, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Br-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 27370.73    1e+05 27370.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  8225.73    1e+05  8225.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  2755.67 70181.16  2755.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  1010.13 25776.00  1010.13 75071.69 86685.32 75071.69 36864.27 36864.27\n",
            " 1.1   399.34 10219.87   399.34 29786.39 34394.36 29786.39 14621.07 14621.07\n",
            " 1.2   168.30  4325.55   168.30 12620.20 14572.55 12620.20  6191.32  6191.32\n",
            " 1.3    74.90  1936.74    74.90  5658.97  6534.42  5658.97  2774.01  2774.01\n",
            " 1.4    34.91   910.53    34.91  2665.96  3078.38  2665.96  1305.40  1305.40\n",
            " 1.5    16.93   446.68    16.93  1311.50  1514.39  1311.50   641.22   641.22\n",
            " 1.6     8.48   227.43     8.48   670.27   773.96   670.27   327.04   327.04\n",
            " 1.7     4.36   119.62     4.36   354.30   409.11   354.30   172.41   172.41\n",
            " 1.8     2.29    64.72     2.29   192.96   222.81   192.96    93.57    93.57\n",
            " 1.9     1.22    35.88     1.22   107.90   124.59   107.90    52.08    52.08\n",
            " 2.0     0.65    20.31     0.65    61.76    71.31    61.76    29.63    29.63\n",
            " 2.1     0.35    11.69     0.35    36.08    41.66    36.08    17.18    17.18\n",
            " 2.2     0.18     6.82     0.18    21.45    24.77    21.45    10.11    10.11\n",
            " 2.3     0.09     4.01     0.09    12.95    14.95    12.95     6.03     6.03\n",
            " 2.4     0.04     2.37     0.04     7.91     9.14     7.91     3.62     3.62\n",
            " 2.5     0.01     1.40     0.01     4.88     5.63     4.88     2.18     2.18\n",
            " 2.6    -0.00     0.82    -0.00     3.03     3.50     3.03     1.31     1.31\n",
            " 2.7    -0.01     0.47    -0.01     1.88     2.17     1.88     0.78     0.78\n",
            " 2.8    -0.01     0.25    -0.01     1.17     1.35     1.17     0.46     0.46\n",
            " 2.9    -0.01     0.12    -0.01     0.72     0.83     0.72     0.26     0.26\n",
            " 3.0    -0.01     0.05    -0.01     0.43     0.50     0.43     0.13     0.13\n",
            " 3.1    -0.01     0.00    -0.01     0.25     0.29     0.25     0.06     0.06\n",
            " 3.2    -0.01    -0.02    -0.01     0.14     0.16     0.14     0.01     0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.4    -0.01    -0.04    -0.01     0.02     0.02     0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.05    -0.01    -0.01    -0.01    -0.01    -0.04    -0.04\n",
            " 3.6    -0.01    -0.05    -0.01    -0.03    -0.03    -0.03    -0.04    -0.04\n",
            " 3.7    -0.01    -0.05    -0.01    -0.03    -0.04    -0.03    -0.04    -0.04\n",
            " 3.8    -0.01    -0.05    -0.01    -0.04    -0.04    -0.04    -0.04    -0.04\n",
            " 3.9    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.0    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.1    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.2    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.3    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.4    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.5    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.6    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.7    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.9    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.02    -0.02\n",
            " 5.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 27370.73    1e+05 27370.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  8225.73    1e+05  8225.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  2755.67 70181.16  2755.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  1010.13 25776.00  1010.13 75071.69 86685.32 75071.69 36864.27 36864.27\n",
            " 1.1   399.34 10219.87   399.34 29786.39 34394.36 29786.39 14621.07 14621.07\n",
            " 1.2   168.30  4325.55   168.30 12620.20 14572.55 12620.20  6191.32  6191.32\n",
            " 1.3    74.90  1936.74    74.90  5658.97  6534.42  5658.97  2774.01  2774.01\n",
            " 1.4    34.91   910.53    34.91  2665.96  3078.38  2665.96  1305.40  1305.40\n",
            " 1.5    16.93   446.68    16.93  1311.50  1514.39  1311.50   641.22   641.22\n",
            " 1.6     8.48   227.43     8.48   670.27   773.96   670.27   327.04   327.04\n",
            " 1.7     4.36   119.62     4.36   354.30   409.11   354.30   172.41   172.41\n",
            " 1.8     2.29    64.72     2.29   192.96   222.81   192.96    93.57    93.57\n",
            " 1.9     1.22    35.88     1.22   107.90   124.59   107.90    52.08    52.08\n",
            " 2.0     0.65    20.31     0.65    61.76    71.31    61.76    29.63    29.63\n",
            " 2.1     0.35    11.69     0.35    36.08    41.66    36.08    17.18    17.18\n",
            " 2.2     0.18     6.82     0.18    21.45    24.77    21.45    10.11    10.11\n",
            " 2.3     0.09     4.01     0.09    12.95    14.95    12.95     6.03     6.03\n",
            " 2.4     0.04     2.37     0.04     7.91     9.14     7.91     3.62     3.62\n",
            " 2.5     0.01     1.40     0.01     4.88     5.63     4.88     2.18     2.18\n",
            " 2.6    -0.00     0.82    -0.00     3.03     3.50     3.03     1.31     1.31\n",
            " 2.7    -0.01     0.47    -0.01     1.88     2.17     1.88     0.78     0.78\n",
            " 2.8    -0.01     0.25    -0.01     1.17     1.35     1.17     0.46     0.46\n",
            " 2.9    -0.01     0.12    -0.01     0.72     0.83     0.72     0.26     0.26\n",
            " 3.0    -0.01     0.05    -0.01     0.43     0.50     0.43     0.13     0.13\n",
            " 3.1    -0.01     0.00    -0.01     0.25     0.29     0.25     0.06     0.06\n",
            " 3.2    -0.01    -0.02    -0.01     0.14     0.16     0.14     0.01     0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.4    -0.01    -0.04    -0.01     0.02     0.02     0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.05    -0.01    -0.01    -0.01    -0.01    -0.04    -0.04\n",
            " 3.6    -0.01    -0.05    -0.01    -0.03    -0.03    -0.03    -0.04    -0.04\n",
            " 3.7    -0.01    -0.05    -0.01    -0.03    -0.04    -0.03    -0.04    -0.04\n",
            " 3.8    -0.01    -0.05    -0.01    -0.04    -0.04    -0.04    -0.04    -0.04\n",
            " 3.9    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.0    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.1    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.2    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.3    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.4    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.5    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.6    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.7    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.9    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.02    -0.02\n",
            " 5.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            "\n",
            "\n",
            "               14811.7            29.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-HD interactions.\n",
            "\n",
            "              376097.6           264.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-OA interactions.\n",
            "\n",
            "               14811.7            29.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-H interactions.\n",
            "\n",
            "             1094035.8           419.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-C interactions.\n",
            "\n",
            "             1263283.7           484.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-SA interactions.\n",
            "\n",
            "             1094035.8           419.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-A interactions.\n",
            "\n",
            "              537584.8           298.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-NA interactions.\n",
            "\n",
            "              537584.8           298.6 \n",
            "    E    =  -----------  -  -----------\n",
            "     BR, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for BR-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 27370.73    1e+05 27370.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  8225.73    1e+05  8225.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  2755.67 70181.16  2755.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  1010.13 25776.00  1010.13 75071.69 86685.32 75071.69 36864.27 36864.27\n",
            " 1.1   399.34 10219.87   399.34 29786.39 34394.36 29786.39 14621.07 14621.07\n",
            " 1.2   168.30  4325.55   168.30 12620.20 14572.55 12620.20  6191.32  6191.32\n",
            " 1.3    74.90  1936.74    74.90  5658.97  6534.42  5658.97  2774.01  2774.01\n",
            " 1.4    34.91   910.53    34.91  2665.96  3078.38  2665.96  1305.40  1305.40\n",
            " 1.5    16.93   446.68    16.93  1311.50  1514.39  1311.50   641.22   641.22\n",
            " 1.6     8.48   227.43     8.48   670.27   773.96   670.27   327.04   327.04\n",
            " 1.7     4.36   119.62     4.36   354.30   409.11   354.30   172.41   172.41\n",
            " 1.8     2.29    64.72     2.29   192.96   222.81   192.96    93.57    93.57\n",
            " 1.9     1.22    35.88     1.22   107.90   124.59   107.90    52.08    52.08\n",
            " 2.0     0.65    20.31     0.65    61.76    71.31    61.76    29.63    29.63\n",
            " 2.1     0.35    11.69     0.35    36.08    41.66    36.08    17.18    17.18\n",
            " 2.2     0.18     6.82     0.18    21.45    24.77    21.45    10.11    10.11\n",
            " 2.3     0.09     4.01     0.09    12.95    14.95    12.95     6.03     6.03\n",
            " 2.4     0.04     2.37     0.04     7.91     9.14     7.91     3.62     3.62\n",
            " 2.5     0.01     1.40     0.01     4.88     5.63     4.88     2.18     2.18\n",
            " 2.6    -0.00     0.82    -0.00     3.03     3.50     3.03     1.31     1.31\n",
            " 2.7    -0.01     0.47    -0.01     1.88     2.17     1.88     0.78     0.78\n",
            " 2.8    -0.01     0.25    -0.01     1.17     1.35     1.17     0.46     0.46\n",
            " 2.9    -0.01     0.12    -0.01     0.72     0.83     0.72     0.26     0.26\n",
            " 3.0    -0.01     0.05    -0.01     0.43     0.50     0.43     0.13     0.13\n",
            " 3.1    -0.01     0.00    -0.01     0.25     0.29     0.25     0.06     0.06\n",
            " 3.2    -0.01    -0.02    -0.01     0.14     0.16     0.14     0.01     0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.4    -0.01    -0.04    -0.01     0.02     0.02     0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.05    -0.01    -0.01    -0.01    -0.01    -0.04    -0.04\n",
            " 3.6    -0.01    -0.05    -0.01    -0.03    -0.03    -0.03    -0.04    -0.04\n",
            " 3.7    -0.01    -0.05    -0.01    -0.03    -0.04    -0.03    -0.04    -0.04\n",
            " 3.8    -0.01    -0.05    -0.01    -0.04    -0.04    -0.04    -0.04    -0.04\n",
            " 3.9    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.0    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.1    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.2    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.3    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.4    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.5    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.6    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.7    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.9    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.02    -0.02\n",
            " 5.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 27370.73    1e+05 27370.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  8225.73    1e+05  8225.73    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  2755.67 70181.16  2755.67    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  1010.13 25776.00  1010.13 75071.69 86685.32 75071.69 36864.27 36864.27\n",
            " 1.1   399.34 10219.87   399.34 29786.39 34394.36 29786.39 14621.07 14621.07\n",
            " 1.2   168.30  4325.55   168.30 12620.20 14572.55 12620.20  6191.32  6191.32\n",
            " 1.3    74.90  1936.74    74.90  5658.97  6534.42  5658.97  2774.01  2774.01\n",
            " 1.4    34.91   910.53    34.91  2665.96  3078.38  2665.96  1305.40  1305.40\n",
            " 1.5    16.93   446.68    16.93  1311.50  1514.39  1311.50   641.22   641.22\n",
            " 1.6     8.48   227.43     8.48   670.27   773.96   670.27   327.04   327.04\n",
            " 1.7     4.36   119.62     4.36   354.30   409.11   354.30   172.41   172.41\n",
            " 1.8     2.29    64.72     2.29   192.96   222.81   192.96    93.57    93.57\n",
            " 1.9     1.22    35.88     1.22   107.90   124.59   107.90    52.08    52.08\n",
            " 2.0     0.65    20.31     0.65    61.76    71.31    61.76    29.63    29.63\n",
            " 2.1     0.35    11.69     0.35    36.08    41.66    36.08    17.18    17.18\n",
            " 2.2     0.18     6.82     0.18    21.45    24.77    21.45    10.11    10.11\n",
            " 2.3     0.09     4.01     0.09    12.95    14.95    12.95     6.03     6.03\n",
            " 2.4     0.04     2.37     0.04     7.91     9.14     7.91     3.62     3.62\n",
            " 2.5     0.01     1.40     0.01     4.88     5.63     4.88     2.18     2.18\n",
            " 2.6    -0.00     0.82    -0.00     3.03     3.50     3.03     1.31     1.31\n",
            " 2.7    -0.01     0.47    -0.01     1.88     2.17     1.88     0.78     0.78\n",
            " 2.8    -0.01     0.25    -0.01     1.17     1.35     1.17     0.46     0.46\n",
            " 2.9    -0.01     0.12    -0.01     0.72     0.83     0.72     0.26     0.26\n",
            " 3.0    -0.01     0.05    -0.01     0.43     0.50     0.43     0.13     0.13\n",
            " 3.1    -0.01     0.00    -0.01     0.25     0.29     0.25     0.06     0.06\n",
            " 3.2    -0.01    -0.02    -0.01     0.14     0.16     0.14     0.01     0.01\n",
            " 3.3    -0.01    -0.04    -0.01     0.06     0.07     0.06    -0.01    -0.01\n",
            " 3.4    -0.01    -0.04    -0.01     0.02     0.02     0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.05    -0.01    -0.01    -0.01    -0.01    -0.04    -0.04\n",
            " 3.6    -0.01    -0.05    -0.01    -0.03    -0.03    -0.03    -0.04    -0.04\n",
            " 3.7    -0.01    -0.05    -0.01    -0.03    -0.04    -0.03    -0.04    -0.04\n",
            " 3.8    -0.01    -0.05    -0.01    -0.04    -0.04    -0.04    -0.04    -0.04\n",
            " 3.9    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.0    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.1    -0.01    -0.05    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.2    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.3    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.4    -0.01    -0.04    -0.01    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.5    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 4.6    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.7    -0.00    -0.03    -0.00    -0.04    -0.04    -0.04    -0.03    -0.03\n",
            " 4.8    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.03    -0.03\n",
            " 4.9    -0.00    -0.02    -0.00    -0.03    -0.04    -0.03    -0.02    -0.02\n",
            " 5.0    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            "\n",
            "\n",
            "               36091.0            50.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-HD interactions.\n",
            "\n",
            "              819727.7           425.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-OA interactions.\n",
            "\n",
            "               36091.0            50.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-H interactions.\n",
            "\n",
            "             2252661.1           655.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-C interactions.\n",
            "\n",
            "             2601149.0           757.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-SA interactions.\n",
            "\n",
            "             2252661.1           655.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-A interactions.\n",
            "\n",
            "             1145444.9           475.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-NA interactions.\n",
            "\n",
            "             1145444.9           475.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     I, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for I-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 66722.37    1e+05 66722.37    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8 20059.38    1e+05 20059.38    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  6723.98    1e+05  6723.98    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  2467.00 56219.81  2467.00    1e+05    1e+05    1e+05 78589.78 78589.78\n",
            " 1.1   976.62 22299.69   976.62 61365.54 70858.82 61365.54 31180.05 31180.05\n",
            " 1.2   412.42  9443.98   412.42 26007.77 30031.18 26007.77 13209.31 13209.31\n",
            " 1.3   184.06  4232.09   184.06 11666.98 13471.87 11666.98  5922.26  5922.26\n",
            " 1.4    86.15  1992.02    86.15  5499.58  6350.37  5499.58  2789.43  2789.43\n",
            " 1.5    42.00   978.80    42.00  2707.65  3126.52  2707.65  1371.86  1371.86\n",
            " 1.6    21.20   499.44    21.20  1385.28  1599.58  1385.28   700.86   700.86\n",
            " 1.7    11.03   263.45    11.03   733.28   846.72   733.28   370.29   370.29\n",
            " 1.8     5.88   143.08     5.88   400.09   461.99   400.09   201.53   201.53\n",
            " 1.9     3.19    79.72     3.19   224.27   258.96   224.27   112.60   112.60\n",
            " 2.0     1.76    45.42     1.76   128.76   148.68   128.76    64.38    64.38\n",
            " 2.1     0.97    26.37     0.97    75.52    87.20    75.52    37.56    37.56\n",
            " 2.2     0.54    15.56     0.54    45.13    52.11    45.13    22.29    22.29\n",
            " 2.3     0.29     9.30     0.29    27.41    31.66    27.41    13.42    13.42\n",
            " 2.4     0.16     5.61     0.16    16.89    19.50    16.89     8.18     8.18\n",
            " 2.5     0.08     3.40     0.08    10.53    12.15    10.53     5.02     5.02\n",
            " 2.6     0.03     2.06     0.03     6.62     7.64     6.62     3.10     3.10\n",
            " 2.7     0.01     1.24     0.01     4.19     4.84     4.19     1.92     1.92\n",
            " 2.8    -0.01     0.74    -0.01     2.66     3.07     2.66     1.18     1.18\n",
            " 2.9    -0.01     0.42    -0.01     1.69     1.95     1.69     0.71     0.71\n",
            " 3.0    -0.02     0.23    -0.02     1.07     1.23     1.07     0.42     0.42\n",
            " 3.1    -0.02     0.11    -0.02     0.66     0.77     0.66     0.24     0.24\n",
            " 3.2    -0.02     0.04    -0.02     0.40     0.47     0.40     0.12     0.12\n",
            " 3.3    -0.02    -0.01    -0.02     0.23     0.27     0.23     0.05     0.05\n",
            " 3.4    -0.02    -0.03    -0.02     0.13     0.14     0.13     0.00     0.00\n",
            " 3.5    -0.02    -0.05    -0.02     0.06     0.06     0.06    -0.02    -0.02\n",
            " 3.6    -0.02    -0.05    -0.02     0.01     0.01     0.01    -0.04    -0.04\n",
            " 3.7    -0.02    -0.06    -0.02    -0.02    -0.02    -0.02    -0.05    -0.05\n",
            " 3.8    -0.02    -0.06    -0.02    -0.03    -0.04    -0.03    -0.05    -0.05\n",
            " 3.9    -0.01    -0.06    -0.01    -0.04    -0.05    -0.04    -0.05    -0.05\n",
            " 4.0    -0.01    -0.06    -0.01    -0.05    -0.05    -0.05    -0.05    -0.05\n",
            " 4.1    -0.01    -0.06    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.2    -0.01    -0.06    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.3    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.4    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.5    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.6    -0.01    -0.04    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.7    -0.01    -0.04    -0.01    -0.05    -0.05    -0.05    -0.04    -0.04\n",
            " 4.8    -0.01    -0.04    -0.01    -0.05    -0.05    -0.05    -0.04    -0.04\n",
            " 4.9    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 5.0    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.03    -0.03\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 66722.37    1e+05 66722.37    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8 20059.38    1e+05 20059.38    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  6723.98    1e+05  6723.98    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 1.0  2467.00 56219.81  2467.00    1e+05    1e+05    1e+05 78589.78 78589.78\n",
            " 1.1   976.62 22299.69   976.62 61365.54 70858.82 61365.54 31180.05 31180.05\n",
            " 1.2   412.42  9443.98   412.42 26007.77 30031.18 26007.77 13209.31 13209.31\n",
            " 1.3   184.06  4232.09   184.06 11666.98 13471.87 11666.98  5922.26  5922.26\n",
            " 1.4    86.15  1992.02    86.15  5499.58  6350.37  5499.58  2789.43  2789.43\n",
            " 1.5    42.00   978.80    42.00  2707.65  3126.52  2707.65  1371.86  1371.86\n",
            " 1.6    21.20   499.44    21.20  1385.28  1599.58  1385.28   700.86   700.86\n",
            " 1.7    11.03   263.45    11.03   733.28   846.72   733.28   370.29   370.29\n",
            " 1.8     5.88   143.08     5.88   400.09   461.99   400.09   201.53   201.53\n",
            " 1.9     3.19    79.72     3.19   224.27   258.96   224.27   112.60   112.60\n",
            " 2.0     1.76    45.42     1.76   128.76   148.68   128.76    64.38    64.38\n",
            " 2.1     0.97    26.37     0.97    75.52    87.20    75.52    37.56    37.56\n",
            " 2.2     0.54    15.56     0.54    45.13    52.11    45.13    22.29    22.29\n",
            " 2.3     0.29     9.30     0.29    27.41    31.66    27.41    13.42    13.42\n",
            " 2.4     0.16     5.61     0.16    16.89    19.50    16.89     8.18     8.18\n",
            " 2.5     0.08     3.40     0.08    10.53    12.15    10.53     5.02     5.02\n",
            " 2.6     0.03     2.06     0.03     6.62     7.64     6.62     3.10     3.10\n",
            " 2.7     0.01     1.24     0.01     4.19     4.84     4.19     1.92     1.92\n",
            " 2.8    -0.01     0.74    -0.01     2.66     3.07     2.66     1.18     1.18\n",
            " 2.9    -0.01     0.42    -0.01     1.69     1.95     1.69     0.71     0.71\n",
            " 3.0    -0.02     0.23    -0.02     1.07     1.23     1.07     0.42     0.42\n",
            " 3.1    -0.02     0.11    -0.02     0.66     0.77     0.66     0.24     0.24\n",
            " 3.2    -0.02     0.04    -0.02     0.40     0.47     0.40     0.12     0.12\n",
            " 3.3    -0.02    -0.01    -0.02     0.23     0.27     0.23     0.05     0.05\n",
            " 3.4    -0.02    -0.03    -0.02     0.13     0.14     0.13     0.00     0.00\n",
            " 3.5    -0.02    -0.05    -0.02     0.06     0.06     0.06    -0.02    -0.02\n",
            " 3.6    -0.02    -0.05    -0.02     0.01     0.01     0.01    -0.04    -0.04\n",
            " 3.7    -0.02    -0.06    -0.02    -0.02    -0.02    -0.02    -0.05    -0.05\n",
            " 3.8    -0.02    -0.06    -0.02    -0.03    -0.04    -0.03    -0.05    -0.05\n",
            " 3.9    -0.01    -0.06    -0.01    -0.04    -0.05    -0.04    -0.05    -0.05\n",
            " 4.0    -0.01    -0.06    -0.01    -0.05    -0.05    -0.05    -0.05    -0.05\n",
            " 4.1    -0.01    -0.06    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.2    -0.01    -0.06    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.3    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.4    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.5    -0.01    -0.05    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.6    -0.01    -0.04    -0.01    -0.05    -0.06    -0.05    -0.05    -0.05\n",
            " 4.7    -0.01    -0.04    -0.01    -0.05    -0.05    -0.05    -0.04    -0.04\n",
            " 4.8    -0.01    -0.04    -0.01    -0.05    -0.05    -0.05    -0.04    -0.04\n",
            " 4.9    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.04    -0.04\n",
            " 5.0    -0.00    -0.03    -0.00    -0.04    -0.05    -0.04    -0.03    -0.03\n",
            "\n",
            "\n",
            "                6811.8            16.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-HD interactions.\n",
            "\n",
            "              185855.5           157.2 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-OA interactions.\n",
            "\n",
            "                6811.8            16.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-H interactions.\n",
            "\n",
            "              560598.5           254.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-C interactions.\n",
            "\n",
            "              647323.4           293.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-SA interactions.\n",
            "\n",
            "              560598.5           254.1 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-A interactions.\n",
            "\n",
            "              269531.3           179.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-NA interactions.\n",
            "\n",
            "              269531.3           179.0 \n",
            "    E    =  -----------  -  -----------\n",
            "     Si, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for Si-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 47843.71    1e+05 47843.71    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 12582.93    1e+05 12582.93    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  3780.41    1e+05  3780.41    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1265.85 34669.76  1265.85    1e+05    1e+05    1e+05 50299.92 50299.92\n",
            " 1.0   463.66 12730.68   463.66 38457.43 44406.82 38457.43 18475.12 18475.12\n",
            " 1.1   183.09  5045.93   183.09 15256.45 17616.63 15256.45  7325.78  7325.78\n",
            " 1.2    77.04  2134.68    77.04  6462.53  7462.29  6462.53  3101.01  3101.01\n",
            " 1.3    34.20   955.15    34.20  2896.90  3345.05  2896.90  1388.70  1388.70\n",
            " 1.4    15.89   448.63    15.89  1364.13  1575.16  1364.13   653.04   653.04\n",
            " 1.5     7.67   219.81     7.67   670.66   774.42   670.66   320.47   320.47\n",
            " 1.6     3.82   111.72     3.82   342.47   395.46   342.47   163.24   163.24\n",
            " 1.7     1.95    58.62     1.95   180.83   208.81   180.83    85.91    85.91\n",
            " 1.8     1.01    31.62     1.01    98.34   113.56    98.34    46.52    46.52\n",
            " 1.9     0.53    17.46     0.53    54.89    63.38    54.89    25.82    25.82\n",
            " 2.0     0.27     9.83     0.27    31.34    36.19    31.34    14.63    14.63\n",
            " 2.1     0.14     5.62     0.14    18.25    21.08    18.25     8.44     8.44\n",
            " 2.2     0.07     3.25     0.07    10.81    12.48    10.81     4.93     4.93\n",
            " 2.3     0.03     1.89     0.03     6.49     7.50     6.49     2.91     2.91\n",
            " 2.4     0.01     1.10     0.01     3.94     4.55     3.94     1.73     1.73\n",
            " 2.5    -0.00     0.63    -0.00     2.41     2.78     2.41     1.03     1.03\n",
            " 2.6    -0.01     0.35    -0.01     1.48     1.71     1.48     0.60     0.60\n",
            " 2.7    -0.01     0.19    -0.01     0.91     1.05     0.91     0.35     0.35\n",
            " 2.8    -0.01     0.09    -0.01     0.55     0.63     0.55     0.19     0.19\n",
            " 2.9    -0.01     0.03    -0.01     0.33     0.38     0.33     0.10     0.10\n",
            " 3.0    -0.01     0.00    -0.01     0.19     0.22     0.19     0.04     0.04\n",
            " 3.1    -0.01    -0.02    -0.01     0.10     0.12     0.10     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.05     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.01     0.02     0.01    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 47843.71    1e+05 47843.71    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7 12582.93    1e+05 12582.93    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  3780.41    1e+05  3780.41    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.9  1265.85 34669.76  1265.85    1e+05    1e+05    1e+05 50299.92 50299.92\n",
            " 1.0   463.66 12730.68   463.66 38457.43 44406.82 38457.43 18475.12 18475.12\n",
            " 1.1   183.09  5045.93   183.09 15256.45 17616.63 15256.45  7325.78  7325.78\n",
            " 1.2    77.04  2134.68    77.04  6462.53  7462.29  6462.53  3101.01  3101.01\n",
            " 1.3    34.20   955.15    34.20  2896.90  3345.05  2896.90  1388.70  1388.70\n",
            " 1.4    15.89   448.63    15.89  1364.13  1575.16  1364.13   653.04   653.04\n",
            " 1.5     7.67   219.81     7.67   670.66   774.42   670.66   320.47   320.47\n",
            " 1.6     3.82   111.72     3.82   342.47   395.46   342.47   163.24   163.24\n",
            " 1.7     1.95    58.62     1.95   180.83   208.81   180.83    85.91    85.91\n",
            " 1.8     1.01    31.62     1.01    98.34   113.56    98.34    46.52    46.52\n",
            " 1.9     0.53    17.46     0.53    54.89    63.38    54.89    25.82    25.82\n",
            " 2.0     0.27     9.83     0.27    31.34    36.19    31.34    14.63    14.63\n",
            " 2.1     0.14     5.62     0.14    18.25    21.08    18.25     8.44     8.44\n",
            " 2.2     0.07     3.25     0.07    10.81    12.48    10.81     4.93     4.93\n",
            " 2.3     0.03     1.89     0.03     6.49     7.50     6.49     2.91     2.91\n",
            " 2.4     0.01     1.10     0.01     3.94     4.55     3.94     1.73     1.73\n",
            " 2.5    -0.00     0.63    -0.00     2.41     2.78     2.41     1.03     1.03\n",
            " 2.6    -0.01     0.35    -0.01     1.48     1.71     1.48     0.60     0.60\n",
            " 2.7    -0.01     0.19    -0.01     0.91     1.05     0.91     0.35     0.35\n",
            " 2.8    -0.01     0.09    -0.01     0.55     0.63     0.55     0.19     0.19\n",
            " 2.9    -0.01     0.03    -0.01     0.33     0.38     0.33     0.10     0.10\n",
            " 3.0    -0.01     0.00    -0.01     0.19     0.22     0.19     0.04     0.04\n",
            " 3.1    -0.01    -0.02    -0.01     0.10     0.12     0.10     0.01     0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.05     0.05     0.05    -0.01    -0.01\n",
            " 3.3    -0.01    -0.03    -0.01     0.01     0.02     0.01    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.2    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.3    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.4    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.6    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.7    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.8    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.9    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 5.0    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            "\n",
            "\n",
            "                3555.5            11.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, HD         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-HD interactions.\n",
            "\n",
            "              105882.4           111.3 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, OA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-OA interactions.\n",
            "\n",
            "                3555.5            11.5 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, H         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-H interactions.\n",
            "\n",
            "              333637.8           183.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, C         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-C interactions.\n",
            "\n",
            "              385251.8           212.4 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, SA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-SA interactions.\n",
            "\n",
            "              333637.8           183.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, A         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-A interactions.\n",
            "\n",
            "              156260.7           127.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, NA         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-NA interactions.\n",
            "\n",
            "              156260.7           127.9 \n",
            "    E    =  -----------  -  -----------\n",
            "     B, N         12               6\n",
            "                r               r \n",
            "\n",
            "Calculating energies for B-N interactions.\n",
            "\n",
            "\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 24966.07    1e+05 24966.07    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  6564.35    1e+05  6564.35    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  1971.30 58876.22  1971.30    1e+05    1e+05    1e+05 86916.33 86916.33\n",
            " 0.9   659.60 19742.05   659.60 62279.79 71914.51 62279.79 29150.94 29150.94\n",
            " 1.0   241.33  7247.00   241.33 22879.21 26418.63 22879.21 10704.62 10704.62\n",
            " 1.1    95.13  2871.08    95.13  9074.41 10478.23  9074.41  4243.14  4243.14\n",
            " 1.2    39.93  1213.79    39.93  3842.63  4437.09  3842.63  1795.22  1795.22\n",
            " 1.3    17.66   542.58    17.66  1721.72  1988.07  1721.72   803.36   803.36\n",
            " 1.4     8.16   254.51     8.16   810.23   935.58   810.23   377.41   377.41\n",
            " 1.5     3.91   124.47     3.91   398.00   459.58   398.00   184.95   184.95\n",
            " 1.6     1.93    63.10     1.93   203.01   234.41   203.01    94.04    94.04\n",
            " 1.7     0.97    33.00     0.97   107.03   123.58   107.03    49.37    49.37\n",
            " 1.8     0.49    17.72     0.49    58.09    67.07    58.09    26.64    26.64\n",
            " 1.9     0.25     9.73     0.25    32.34    37.34    32.34    14.72    14.72\n",
            " 2.0     0.12     5.43     0.12    18.40    21.25    18.40     8.30     8.30\n",
            " 2.1     0.06     3.07     0.06    10.67    12.32    10.67     4.75     4.75\n",
            " 2.2     0.02     1.75     0.02     6.28     7.25     6.28     2.75     2.75\n",
            " 2.3     0.01     1.00     0.01     3.74     4.32     3.74     1.60     1.60\n",
            " 2.4    -0.00     0.56    -0.00     2.25     2.60     2.25     0.93     0.93\n",
            " 2.5    -0.01     0.31    -0.01     1.36     1.57     1.36     0.54     0.54\n",
            " 2.6    -0.01     0.16    -0.01     0.82     0.95     0.82     0.31     0.31\n",
            " 2.7    -0.01     0.07    -0.01     0.49     0.56     0.49     0.17     0.17\n",
            " 2.8    -0.01     0.03    -0.01     0.29     0.33     0.29     0.08     0.08\n",
            " 2.9    -0.01    -0.00    -0.01     0.16     0.19     0.16     0.03     0.03\n",
            " 3.0    -0.01    -0.02    -0.01     0.08     0.10     0.08     0.00     0.00\n",
            " 3.1    -0.01    -0.03    -0.01     0.04     0.04     0.04    -0.01    -0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.01     0.01     0.01    -0.02    -0.02\n",
            " 3.3    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "\n",
            "\n",
            "EnergyTable:\n",
            "Finding the lowest pairwise interaction energy within 0.5 Angstrom (\"smoothing\").\n",
            "\n",
            "  r     HD        OA        H        C        SA        A        NA        N    \n",
            " ___ ________ ________ ________ ________ ________ ________ ________ ________\n",
            " 0.0    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.1    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.2    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.3    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.4    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.5    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.6 24966.07    1e+05 24966.07    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.7  6564.35    1e+05  6564.35    1e+05    1e+05    1e+05    1e+05    1e+05\n",
            " 0.8  1971.30 58876.22  1971.30    1e+05    1e+05    1e+05 86916.33 86916.33\n",
            " 0.9   659.60 19742.05   659.60 62279.79 71914.51 62279.79 29150.94 29150.94\n",
            " 1.0   241.33  7247.00   241.33 22879.21 26418.63 22879.21 10704.62 10704.62\n",
            " 1.1    95.13  2871.08    95.13  9074.41 10478.23  9074.41  4243.14  4243.14\n",
            " 1.2    39.93  1213.79    39.93  3842.63  4437.09  3842.63  1795.22  1795.22\n",
            " 1.3    17.66   542.58    17.66  1721.72  1988.07  1721.72   803.36   803.36\n",
            " 1.4     8.16   254.51     8.16   810.23   935.58   810.23   377.41   377.41\n",
            " 1.5     3.91   124.47     3.91   398.00   459.58   398.00   184.95   184.95\n",
            " 1.6     1.93    63.10     1.93   203.01   234.41   203.01    94.04    94.04\n",
            " 1.7     0.97    33.00     0.97   107.03   123.58   107.03    49.37    49.37\n",
            " 1.8     0.49    17.72     0.49    58.09    67.07    58.09    26.64    26.64\n",
            " 1.9     0.25     9.73     0.25    32.34    37.34    32.34    14.72    14.72\n",
            " 2.0     0.12     5.43     0.12    18.40    21.25    18.40     8.30     8.30\n",
            " 2.1     0.06     3.07     0.06    10.67    12.32    10.67     4.75     4.75\n",
            " 2.2     0.02     1.75     0.02     6.28     7.25     6.28     2.75     2.75\n",
            " 2.3     0.01     1.00     0.01     3.74     4.32     3.74     1.60     1.60\n",
            " 2.4    -0.00     0.56    -0.00     2.25     2.60     2.25     0.93     0.93\n",
            " 2.5    -0.01     0.31    -0.01     1.36     1.57     1.36     0.54     0.54\n",
            " 2.6    -0.01     0.16    -0.01     0.82     0.95     0.82     0.31     0.31\n",
            " 2.7    -0.01     0.07    -0.01     0.49     0.56     0.49     0.17     0.17\n",
            " 2.8    -0.01     0.03    -0.01     0.29     0.33     0.29     0.08     0.08\n",
            " 2.9    -0.01    -0.00    -0.01     0.16     0.19     0.16     0.03     0.03\n",
            " 3.0    -0.01    -0.02    -0.01     0.08     0.10     0.08     0.00     0.00\n",
            " 3.1    -0.01    -0.03    -0.01     0.04     0.04     0.04    -0.01    -0.01\n",
            " 3.2    -0.01    -0.03    -0.01     0.01     0.01     0.01    -0.02    -0.02\n",
            " 3.3    -0.01    -0.03    -0.01    -0.01    -0.01    -0.01    -0.02    -0.02\n",
            " 3.4    -0.01    -0.03    -0.01    -0.02    -0.02    -0.02    -0.03    -0.03\n",
            " 3.5    -0.01    -0.03    -0.01    -0.02    -0.03    -0.02    -0.03    -0.03\n",
            " 3.6    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.7    -0.01    -0.03    -0.01    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.8    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 3.9    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.0    -0.00    -0.03    -0.00    -0.03    -0.03    -0.03    -0.03    -0.03\n",
            " 4.1    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.2    -0.00    -0.02    -0.00    -0.03    -0.03    -0.03    -0.02    -0.02\n",
            " 4.3    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.4    -0.00    -0.02    -0.00    -0.02    -0.03    -0.02    -0.02    -0.02\n",
            " 4.5    -0.00    -0.02    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.6    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.02    -0.02\n",
            " 4.7    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.8    -0.00    -0.01    -0.00    -0.02    -0.02    -0.02    -0.01    -0.01\n",
            " 4.9    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            " 5.0    -0.00    -0.01    -0.00    -0.01    -0.02    -0.01    -0.01    -0.01\n",
            "\n",
            "Beginning grid calculations.\n",
            "\n",
            "Calculating 19 grids over 1225043 elements, around 2858 receptor atoms.\n",
            "\n",
            "                    Percent   Estimated Time  Time/this plane\n",
            "XY-plane  Z-coord   Done      Remaining       Real, User, System\n",
            "            /Ang              /sec            /sec\n",
            "________  ________  ________  ______________  __________________________\n",
            "\n",
            "    -53    -18.403     0.9%           54.06s  Real= 0.51,  CPU= 0.51,  System= 0.01\n",
            "    -52    -18.028     1.9%           54.60s  Real= 0.52,  CPU= 0.51,  System= 0.00\n",
            "    -51    -17.653     2.8%           53.04s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "    -50    -17.278     3.7%           55.62s  Real= 0.54,  CPU= 0.53,  System= 0.01\n",
            "    -49    -16.903     4.7%           52.02s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "    -48    -16.528     5.6%           52.52s  Real= 0.52,  CPU= 0.51,  System= 0.01\n",
            "    -47    -16.153     6.5%           51.00s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "    -46    -15.778     7.5%           51.48s  Real= 0.52,  CPU= 0.51,  System= 0.00\n",
            "    -45    -15.403     8.4%           50.96s  Real= 0.52,  CPU= 0.52,  System= 0.00\n",
            "    -44    -15.028     9.3%           51.41s  Real= 0.53,  CPU= 0.52,  System= 0.01\n",
            "    -43    -14.653    10.3%           48.96s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "    -42    -14.278    11.2%           49.40s  Real= 0.52,  CPU= 0.51,  System= 0.01\n",
            "    -41    -13.903    12.1%           48.88s  Real= 0.52,  CPU= 0.51,  System= 0.00\n",
            "    -40    -13.528    13.1%           48.36s  Real= 0.52,  CPU= 0.52,  System= 0.01\n",
            "    -39    -13.153    14.0%           48.76s  Real= 0.53,  CPU= 0.53,  System= 0.00\n",
            "    -38    -12.778    15.0%           48.23s  Real= 0.53,  CPU= 0.52,  System= 0.01\n",
            "    -37    -12.403    15.9%        1m 01.20s  Real= 0.68,  CPU= 0.67,  System= 0.00\n",
            "    -36    -12.028    16.8%        1m 15.65s  Real= 0.85,  CPU= 0.82,  System= 0.00\n",
            "    -35    -11.653    17.8%        1m 14.80s  Real= 0.85,  CPU= 0.82,  System= 0.01\n",
            "    -34    -11.278    18.7%        1m 14.82s  Real= 0.86,  CPU= 0.84,  System= 0.00\n",
            "    -33    -10.903    19.6%        1m 17.40s  Real= 0.90,  CPU= 0.87,  System= 0.01\n",
            "    -32    -10.528    20.6%           50.15s  Real= 0.59,  CPU= 0.58,  System= 0.00\n",
            "    -31    -10.153    21.5%           45.36s  Real= 0.54,  CPU= 0.54,  System= 0.01\n",
            "    -30     -9.778    22.4%           45.65s  Real= 0.55,  CPU= 0.55,  System= 0.00\n",
            "    -29     -9.403    23.4%           43.46s  Real= 0.53,  CPU= 0.52,  System= 0.00\n",
            "    -28     -9.028    24.3%           42.93s  Real= 0.53,  CPU= 0.53,  System= 0.00\n",
            "    -27     -8.653    25.2%           42.40s  Real= 0.53,  CPU= 0.52,  System= 0.01\n",
            "    -26     -8.278    26.2%           42.66s  Real= 0.54,  CPU= 0.53,  System= 0.00\n",
            "    -25     -7.903    27.1%           40.56s  Real= 0.52,  CPU= 0.53,  System= 0.01\n",
            "    -24     -7.528    28.0%           40.81s  Real= 0.53,  CPU= 0.52,  System= 0.00\n",
            "    -23     -7.153    29.0%           41.80s  Real= 0.55,  CPU= 0.54,  System= 0.00\n",
            "    -22     -6.778    29.9%           39.75s  Real= 0.53,  CPU= 0.53,  System= 0.00\n",
            "    -21     -6.403    30.8%           39.22s  Real= 0.53,  CPU= 0.53,  System= 0.01\n",
            "    -20     -6.028    31.8%           39.42s  Real= 0.54,  CPU= 0.53,  System= 0.00\n",
            "    -19     -5.653    32.7%           38.16s  Real= 0.53,  CPU= 0.53,  System= 0.00\n",
            "    -18     -5.278    33.6%           38.34s  Real= 0.54,  CPU= 0.53,  System= 0.01\n",
            "    -17     -4.903    34.6%           38.50s  Real= 0.55,  CPU= 0.55,  System= 0.00\n",
            "    -16     -4.528    35.5%           37.26s  Real= 0.54,  CPU= 0.54,  System= 0.01\n",
            "    -15     -4.153    36.4%           36.72s  Real= 0.54,  CPU= 0.54,  System= 0.00\n",
            "    -14     -3.778    37.4%           43.55s  Real= 0.65,  CPU= 0.64,  System= 0.00\n",
            "    -13     -3.403    38.3%           56.76s  Real= 0.86,  CPU= 0.83,  System= 0.01\n",
            "    -12     -3.028    39.3%           53.95s  Real= 0.83,  CPU= 0.81,  System= 0.01\n",
            "    -11     -2.653    40.2%           56.32s  Real= 0.88,  CPU= 0.82,  System= 0.00\n",
            "    -10     -2.278    41.1%           52.92s  Real= 0.84,  CPU= 0.81,  System= 0.01\n",
            "     -9     -1.903    42.1%           37.20s  Real= 0.60,  CPU= 0.58,  System= 0.00\n",
            "     -8     -1.528    43.0%           31.72s  Real= 0.52,  CPU= 0.51,  System= 0.01\n",
            "     -7     -1.153    43.9%           31.80s  Real= 0.53,  CPU= 0.53,  System= 0.00\n",
            "     -6     -0.778    44.9%           31.86s  Real= 0.54,  CPU= 0.53,  System= 0.00\n",
            "     -5     -0.403    45.8%           30.16s  Real= 0.52,  CPU= 0.52,  System= 0.00\n",
            "     -4     -0.028    46.7%           29.64s  Real= 0.52,  CPU= 0.52,  System= 0.01\n",
            "     -3      0.347    47.7%           28.56s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "     -2      0.722    48.6%           28.05s  Real= 0.51,  CPU= 0.50,  System= 0.01\n",
            "     -1      1.097    49.5%           27.00s  Real= 0.50,  CPU= 0.50,  System= 0.00\n",
            "      0      1.472    50.5%           27.56s  Real= 0.52,  CPU= 0.51,  System= 0.00\n",
            "      1      1.847    51.4%           26.52s  Real= 0.51,  CPU= 0.51,  System= 0.00\n",
            "      2      2.222    52.3%           25.50s  Real= 0.50,  CPU= 0.50,  System= 0.01\n",
            "      3      2.597    53.3%           24.50s  Real= 0.49,  CPU= 0.49,  System= 0.00\n",
            "      4      2.972    54.2%           24.50s  Real= 0.50,  CPU= 0.49,  System= 0.00\n",
            "      5      3.347    55.1%           24.00s  Real= 0.50,  CPU= 0.51,  System= 0.00\n",
            "      6      3.722    56.1%           23.50s  Real= 0.50,  CPU= 0.49,  System= 0.00\n",
            "      7      4.097    57.0%           23.00s  Real= 0.50,  CPU= 0.49,  System= 0.01\n",
            "      8      4.472    57.9%           22.50s  Real= 0.50,  CPU= 0.50,  System= 0.01\n",
            "      9      4.847    58.9%           21.56s  Real= 0.49,  CPU= 0.49,  System= 0.00\n",
            "     10      5.222    59.8%           22.36s  Real= 0.52,  CPU= 0.51,  System= 0.00\n",
            "     11      5.597    60.7%           32.34s  Real= 0.77,  CPU= 0.74,  System= 0.01\n",
            "     12      5.972    61.7%           31.98s  Real= 0.78,  CPU= 0.74,  System= 0.00\n",
            "     13      6.347    62.6%           32.40s  Real= 0.81,  CPU= 0.75,  System= 0.01\n",
            "     14      6.722    63.6%           30.03s  Real= 0.77,  CPU= 0.74,  System= 0.00\n",
            "     15      7.097    64.5%           29.26s  Real= 0.77,  CPU= 0.74,  System= 0.00\n",
            "     16      7.472    65.4%           28.49s  Real= 0.77,  CPU= 0.73,  System= 0.01\n",
            "     17      7.847    66.4%           28.08s  Real= 0.78,  CPU= 0.73,  System= 0.01\n",
            "     18      8.222    67.3%           29.75s  Real= 0.85,  CPU= 0.77,  System= 0.00\n",
            "     19      8.597    68.2%           26.18s  Real= 0.77,  CPU= 0.77,  System= 0.00\n",
            "     20      8.972    69.2%           23.76s  Real= 0.72,  CPU= 0.71,  System= 0.01\n",
            "     21      9.347    70.1%           15.36s  Real= 0.48,  CPU= 0.47,  System= 0.00\n",
            "     22      9.722    71.0%           14.26s  Real= 0.46,  CPU= 0.46,  System= 0.01\n",
            "     23     10.097    72.0%           14.10s  Real= 0.47,  CPU= 0.46,  System= 0.00\n",
            "     24     10.472    72.9%           13.34s  Real= 0.46,  CPU= 0.46,  System= 0.00\n",
            "     25     10.847    73.8%           13.16s  Real= 0.47,  CPU= 0.47,  System= 0.00\n",
            "     26     11.222    74.8%           12.42s  Real= 0.46,  CPU= 0.46,  System= 0.00\n",
            "     27     11.597    75.7%           11.96s  Real= 0.46,  CPU= 0.45,  System= 0.01\n",
            "     28     11.972    76.6%           11.25s  Real= 0.45,  CPU= 0.45,  System= 0.00\n",
            "     29     12.347    77.6%           10.56s  Real= 0.44,  CPU= 0.45,  System= 0.00\n",
            "     30     12.722    78.5%           10.58s  Real= 0.46,  CPU= 0.45,  System= 0.00\n",
            "     31     13.097    79.4%            9.46s  Real= 0.43,  CPU= 0.43,  System= 0.00\n",
            "     32     13.472    80.4%            9.45s  Real= 0.45,  CPU= 0.44,  System= 0.01\n",
            "     33     13.847    81.3%            8.80s  Real= 0.44,  CPU= 0.44,  System= 0.00\n",
            "     34     14.222    82.2%            8.17s  Real= 0.43,  CPU= 0.42,  System= 0.00\n",
            "     35     14.597    83.2%            7.56s  Real= 0.42,  CPU= 0.42,  System= 0.01\n",
            "     36     14.972    84.1%            7.48s  Real= 0.44,  CPU= 0.44,  System= 0.00\n",
            "     37     15.347    85.0%            6.88s  Real= 0.43,  CPU= 0.42,  System= 0.00\n",
            "     38     15.722    86.0%            6.30s  Real= 0.42,  CPU= 0.42,  System= 0.01\n",
            "     39     16.097    86.9%            7.84s  Real= 0.56,  CPU= 0.55,  System= 0.00\n",
            "     40     16.472    87.9%            8.45s  Real= 0.65,  CPU= 0.63,  System= 0.00\n",
            "     41     16.847    88.8%            7.68s  Real= 0.64,  CPU= 0.62,  System= 0.01\n",
            "     42     17.222    89.7%            7.48s  Real= 0.68,  CPU= 0.63,  System= 0.00\n",
            "     43     17.597    90.7%            6.40s  Real= 0.64,  CPU= 0.62,  System= 0.01\n",
            "     44     17.972    91.6%            5.67s  Real= 0.63,  CPU= 0.60,  System= 0.00\n",
            "     45     18.347    92.5%            3.76s  Real= 0.47,  CPU= 0.47,  System= 0.01\n",
            "     46     18.722    93.5%            2.80s  Real= 0.40,  CPU= 0.40,  System= 0.00\n",
            "     47     19.097    94.4%            2.40s  Real= 0.40,  CPU= 0.40,  System= 0.00\n",
            "     48     19.472    95.3%            2.00s  Real= 0.40,  CPU= 0.39,  System= 0.00\n",
            "     49     19.847    96.3%            1.52s  Real= 0.38,  CPU= 0.39,  System= 0.01\n",
            "     50     20.222    97.2%            1.20s  Real= 0.40,  CPU= 0.39,  System= 0.00\n",
            "     51     20.597    98.1%            0.80s  Real= 0.40,  CPU= 0.39,  System= 0.01\n",
            "     52     20.972    99.1%            0.42s  Real= 0.42,  CPU= 0.42,  System= 0.00\n",
            "     53     21.347   100.0%            0.00s  Real= 0.39,  CPU= 0.38,  System= 0.00\n",
            "\n",
            "Grid\tAtom\tMinimum   \tMaximum\n",
            "Map \tType\tEnergy    \tEnergy \n",
            "\t\t(kcal/mol)\t(kcal/mol)\n",
            "____\t____\t_____________\t_____________\n",
            " 1\t HD\t   -0.73\t 1.09e+05\n",
            " 2\t C\t   -1.03\t 2.01e+05\n",
            " 3\t A\t   -0.92\t 2.01e+05\n",
            " 4\t N\t   -1.00\t 2.01e+05\n",
            " 5\t NA\t   -1.52\t 2.01e+05\n",
            " 6\t OA\t   -2.01\t 2.00e+05\n",
            " 7\t F\t   -0.63\t 2.00e+05\n",
            " 8\t P\t   -1.15\t 2.05e+05\n",
            " 9\t SA\t   -1.28\t 2.02e+05\n",
            " 10\t S\t   -1.27\t 2.02e+05\n",
            " 11\t Cl\t   -1.35\t 2.04e+05\n",
            " 12\t CL\t   -1.35\t 2.04e+05\n",
            " 13\t Br\t   -1.61\t 2.14e+05\n",
            " 14\t BR\t   -1.61\t 2.14e+05\n",
            " 15\t I\t   -1.89\t 2.39e+05\n",
            " 16\t Si\t   -1.19\t 2.03e+05\n",
            " 17\t B\t   -1.04\t 2.01e+05\n",
            " 18\t e\t  -33.52\t 1.97e+01\tElectrostatic Potential\n",
            " 19\t d\t    0.00\t 1.54e+00\tDesolvation Potential\n",
            "\n",
            "\n",
            " * Note:  Every pairwise-atomic interaction was clamped at 100000.00\n",
            "\n",
            "\n",
            "reactivedock/autogrid4: Successful Completion.\n",
            "Real= 1m 00.94s,  CPU= 58.78s,  System= 0.44s\n"
          ]
        }
      ],
      "source": [
        "!reactivedock/autogrid4 -p  receptor_rigid.gpf\n",
        "#!./adgpu-v1.5.3_linux_ocl_128wi -C 1 --import_dpf receptor.reactive_config --flexres receptor_flex.pdbqt -L Nirmatrelvir.pdbqt"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!wget https://github.com/ccsb-scripps/AutoDock-GPU/archive/refs/tags/v1.5.3.tar.gz\n",
        "!tar zxvf v1.5.3.tar.gz\n",
        "!ls -l\n",
        "%cd AutoDock-GPU-1.5.3"
      ],
      "metadata": {
        "id": "kx49GO4a83MJ"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#!export GPU_INCLUDE_PATH=/usr/local/cuda-11.8/include\n",
        "#!export GPU_LIBRARY_PATH=/usr/local/cuda-11.8/lib64\n",
        "import os\n",
        "os.environ['GPU_INCLUDE_PATH'] = '/usr/local/cuda-11.8/include'\n",
        "os.environ['GPU_LIBRARY_PATH'] = '/usr/local/cuda-11.8/lib64'\n",
        "\n",
        "!make DEVICE=GPU NUMWI=128 TARGETS=\"75\" ##GPU for T4"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "WJhwXc0r9CvW",
        "outputId": "c77e3b71-9a75-4b62-8ad9-bf8292bf9640"
      },
      "execution_count": 26,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "rm -f ./host/inc/performdocking.h ./host/src/performdocking.cpp\n",
            "Building adgpu_analysis ...\n",
            "g++ \\\n",
            "./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/main.cpp ./host/src/miscellaneous.cpp ./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/processresult.cpp ./host/src/setup.cpp \\\n",
            "-std=c++11 -I./common -I./host/inc -DVERSION=\\\"v1.5-release\\\" \\\n",
            "-o./bin/adgpu_analysis \\\n",
            " -O3 -DTOOLMODE \n",
            "DEVICE is set to GPU\n",
            " \n",
            "CPU_INCLUDE_PATH is undefined\n",
            "CPU_LIBRARY_PATH is undefined\n",
            " \n",
            "GPU_INCLUDE_PATH is set to /usr/local/cuda-11.8/include\n",
            "GPU_LIBRARY_PATH is set to /usr/local/cuda-11.8/lib64\n",
            " \n",
            "nvcc -DN128WI  -use_fast_math --ptxas-options=\"-v\" -gencode arch=compute_75,code=sm_75 -std=c++11 -I./common -I./host/inc -I/usr/local/cuda-11.8/include -I./cuda  -c ./cuda/kernels.cu\n",
            "ptxas info    : 0 bytes gmem, 288 bytes cmem[3]\n",
            "ptxas info    : Compiling entry function '_Z27gpu_gradient_minAdam_kernelPfS_' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z27gpu_gradient_minAdam_kernelPfS_\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 64 registers, 7416 bytes smem, 368 bytes cmem[0]\n",
            "ptxas info    : Compiling entry function '_Z25gpu_gradient_minAD_kernelPfS_' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z25gpu_gradient_minAD_kernelPfS_\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 64 registers, 7428 bytes smem, 368 bytes cmem[0]\n",
            "ptxas info    : Compiling entry function '_Z31gpu_gen_and_eval_newpops_kernelPfS_S_S_' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z31gpu_gen_and_eval_newpops_kernelPfS_S_S_\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 52 registers, 3672 bytes smem, 384 bytes cmem[0]\n",
            "ptxas info    : Compiling entry function '_Z21gpu_perform_LS_kernelPfS_' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z21gpu_perform_LS_kernelPfS_\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 56 registers, 4112 bytes smem, 368 bytes cmem[0]\n",
            "ptxas info    : Compiling entry function '_Z20gpu_sum_evals_kernelv' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z20gpu_sum_evals_kernelv\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 16 registers, 4 bytes smem, 352 bytes cmem[0]\n",
            "ptxas info    : Compiling entry function '_Z23gpu_calc_initpop_kernelPfS_' for 'sm_75'\n",
            "ptxas info    : Function properties for _Z23gpu_calc_initpop_kernelPfS_\n",
            "    0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads\n",
            "ptxas info    : Used 52 registers, 3076 bytes smem, 368 bytes cmem[0]\n",
            "ln -sf performdocking.h.Cuda ./host/inc/performdocking.h\n",
            "ln -sf performdocking.cpp.Cuda ./host/src/performdocking.cpp\n",
            "Building autodock_gpu_128wi ...\n",
            "g++ \\\n",
            "./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/main.cpp ./host/src/miscellaneous.cpp ./host/src/performdocking.cpp ./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/processresult.cpp ./host/src/setup.cpp \\\n",
            "-std=c++11 -I./common -I./host/inc -I/usr/local/cuda-11.8/include -I./cuda -L/usr/local/cuda-11.8/lib64 -Wl,-rpath=/usr/local/cuda-11.8/lib64: -DVERSION=\\\"v1.5-release\\\" \\\n",
            "kernels.o -lcurand -lcudart  \\\n",
            "-o./bin/autodock_gpu_128wi \\\n",
            "-DGPU_DEVICE -DN128WI  -O3   \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "%cd ../"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "61dNA1Zw-1EA",
        "outputId": "cdbecec1-3db3-45af-c276-6d447cf2220e"
      },
      "execution_count": 30,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "/content\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "9nQzUMcl_VZy"
      },
      "source": [
        "## Step 6: database"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!rm -rf *.csv\n",
        "from google.colab import files\n",
        "uploaded = files.upload()# cvs file"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 75
        },
        "id": "gQXopHhFAiPP",
        "outputId": "e884b51d-bae3-49c1-a643-f55ae1afb13a"
      },
      "execution_count": 31,
      "outputs": [
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.HTML object>"
            ],
            "text/html": [
              "\n",
              "     <input type=\"file\" id=\"files-e4b0d9dd-06be-4697-9ea3-112e62621b1b\" name=\"files[]\" multiple disabled\n",
              "        style=\"border:none\" />\n",
              "     <output id=\"result-e4b0d9dd-06be-4697-9ea3-112e62621b1b\">\n",
              "      Upload widget is only available when the cell has been executed in the\n",
              "      current browser session. Please rerun this cell to enable.\n",
              "      </output>\n",
              "      <script>// Copyright 2017 Google LLC\n",
              "//\n",
              "// Licensed under the Apache License, Version 2.0 (the \"License\");\n",
              "// you may not use this file except in compliance with the License.\n",
              "// You may obtain a copy of the License at\n",
              "//\n",
              "//      http://www.apache.org/licenses/LICENSE-2.0\n",
              "//\n",
              "// Unless required by applicable law or agreed to in writing, software\n",
              "// distributed under the License is distributed on an \"AS IS\" BASIS,\n",
              "// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n",
              "// See the License for the specific language governing permissions and\n",
              "// limitations under the License.\n",
              "\n",
              "/**\n",
              " * @fileoverview Helpers for google.colab Python module.\n",
              " */\n",
              "(function(scope) {\n",
              "function span(text, styleAttributes = {}) {\n",
              "  const element = document.createElement('span');\n",
              "  element.textContent = text;\n",
              "  for (const key of Object.keys(styleAttributes)) {\n",
              "    element.style[key] = styleAttributes[key];\n",
              "  }\n",
              "  return element;\n",
              "}\n",
              "\n",
              "// Max number of bytes which will be uploaded at a time.\n",
              "const MAX_PAYLOAD_SIZE = 100 * 1024;\n",
              "\n",
              "function _uploadFiles(inputId, outputId) {\n",
              "  const steps = uploadFilesStep(inputId, outputId);\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  // Cache steps on the outputElement to make it available for the next call\n",
              "  // to uploadFilesContinue from Python.\n",
              "  outputElement.steps = steps;\n",
              "\n",
              "  return _uploadFilesContinue(outputId);\n",
              "}\n",
              "\n",
              "// This is roughly an async generator (not supported in the browser yet),\n",
              "// where there are multiple asynchronous steps and the Python side is going\n",
              "// to poll for completion of each step.\n",
              "// This uses a Promise to block the python side on completion of each step,\n",
              "// then passes the result of the previous step as the input to the next step.\n",
              "function _uploadFilesContinue(outputId) {\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  const steps = outputElement.steps;\n",
              "\n",
              "  const next = steps.next(outputElement.lastPromiseValue);\n",
              "  return Promise.resolve(next.value.promise).then((value) => {\n",
              "    // Cache the last promise value to make it available to the next\n",
              "    // step of the generator.\n",
              "    outputElement.lastPromiseValue = value;\n",
              "    return next.value.response;\n",
              "  });\n",
              "}\n",
              "\n",
              "/**\n",
              " * Generator function which is called between each async step of the upload\n",
              " * process.\n",
              " * @param {string} inputId Element ID of the input file picker element.\n",
              " * @param {string} outputId Element ID of the output display.\n",
              " * @return {!Iterable<!Object>} Iterable of next steps.\n",
              " */\n",
              "function* uploadFilesStep(inputId, outputId) {\n",
              "  const inputElement = document.getElementById(inputId);\n",
              "  inputElement.disabled = false;\n",
              "\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  outputElement.innerHTML = '';\n",
              "\n",
              "  const pickedPromise = new Promise((resolve) => {\n",
              "    inputElement.addEventListener('change', (e) => {\n",
              "      resolve(e.target.files);\n",
              "    });\n",
              "  });\n",
              "\n",
              "  const cancel = document.createElement('button');\n",
              "  inputElement.parentElement.appendChild(cancel);\n",
              "  cancel.textContent = 'Cancel upload';\n",
              "  const cancelPromise = new Promise((resolve) => {\n",
              "    cancel.onclick = () => {\n",
              "      resolve(null);\n",
              "    };\n",
              "  });\n",
              "\n",
              "  // Wait for the user to pick the files.\n",
              "  const files = yield {\n",
              "    promise: Promise.race([pickedPromise, cancelPromise]),\n",
              "    response: {\n",
              "      action: 'starting',\n",
              "    }\n",
              "  };\n",
              "\n",
              "  cancel.remove();\n",
              "\n",
              "  // Disable the input element since further picks are not allowed.\n",
              "  inputElement.disabled = true;\n",
              "\n",
              "  if (!files) {\n",
              "    return {\n",
              "      response: {\n",
              "        action: 'complete',\n",
              "      }\n",
              "    };\n",
              "  }\n",
              "\n",
              "  for (const file of files) {\n",
              "    const li = document.createElement('li');\n",
              "    li.append(span(file.name, {fontWeight: 'bold'}));\n",
              "    li.append(span(\n",
              "        `(${file.type || 'n/a'}) - ${file.size} bytes, ` +\n",
              "        `last modified: ${\n",
              "            file.lastModifiedDate ? file.lastModifiedDate.toLocaleDateString() :\n",
              "                                    'n/a'} - `));\n",
              "    const percent = span('0% done');\n",
              "    li.appendChild(percent);\n",
              "\n",
              "    outputElement.appendChild(li);\n",
              "\n",
              "    const fileDataPromise = new Promise((resolve) => {\n",
              "      const reader = new FileReader();\n",
              "      reader.onload = (e) => {\n",
              "        resolve(e.target.result);\n",
              "      };\n",
              "      reader.readAsArrayBuffer(file);\n",
              "    });\n",
              "    // Wait for the data to be ready.\n",
              "    let fileData = yield {\n",
              "      promise: fileDataPromise,\n",
              "      response: {\n",
              "        action: 'continue',\n",
              "      }\n",
              "    };\n",
              "\n",
              "    // Use a chunked sending to avoid message size limits. See b/62115660.\n",
              "    let position = 0;\n",
              "    do {\n",
              "      const length = Math.min(fileData.byteLength - position, MAX_PAYLOAD_SIZE);\n",
              "      const chunk = new Uint8Array(fileData, position, length);\n",
              "      position += length;\n",
              "\n",
              "      const base64 = btoa(String.fromCharCode.apply(null, chunk));\n",
              "      yield {\n",
              "        response: {\n",
              "          action: 'append',\n",
              "          file: file.name,\n",
              "          data: base64,\n",
              "        },\n",
              "      };\n",
              "\n",
              "      let percentDone = fileData.byteLength === 0 ?\n",
              "          100 :\n",
              "          Math.round((position / fileData.byteLength) * 100);\n",
              "      percent.textContent = `${percentDone}% done`;\n",
              "\n",
              "    } while (position < fileData.byteLength);\n",
              "  }\n",
              "\n",
              "  // All done.\n",
              "  yield {\n",
              "    response: {\n",
              "      action: 'complete',\n",
              "    }\n",
              "  };\n",
              "}\n",
              "\n",
              "scope.google = scope.google || {};\n",
              "scope.google.colab = scope.google.colab || {};\n",
              "scope.google.colab._files = {\n",
              "  _uploadFiles,\n",
              "  _uploadFilesContinue,\n",
              "};\n",
              "})(self);\n",
              "</script> "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Saving database.csv to database.csv\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "execution_count": 32,
      "metadata": {
        "id": "p09f382BHdET"
      },
      "outputs": [],
      "source": [
        "import csv\n",
        "import py3Dmol\n",
        "import os\n",
        "from openbabel import pybel\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import AllChem\n",
        "from rdkit.Chem.Draw import MolToImage\n",
        "#\n",
        "with open('database.csv', 'r', newline='') as csvfile:\n",
        "    #\n",
        "    csv_reader = csv.reader(csvfile)\n",
        "    #\n",
        "    with open('pdbqt.sh', 'w') as file:\n",
        "        for row in csv_reader:\n",
        "            parameter1, parameter2, parameter3, parameter4, parameter5, parameter6  = row[0], row[1], row[2], row[3], row[4], row[5]\n",
        "            #print(f'{parameter1}, {parameter2}, {parameter3}, {parameter4}, {parameter5}')\n",
        "            #parameter5 = float(row[4])\n",
        "            name = parameter1+'.sdf'\n",
        "            smiles = parameter2\n",
        "            mol = Chem.MolFromSmiles(smiles)\n",
        "            smi = Chem.MolToSmiles(mol)\n",
        "            out=pybel.Outputfile(filename=name,format='sdf',overwrite=True)\n",
        "            sdf = pybel.readstring(\"smi\", smi)\n",
        "            sdf.make3D(forcefield='mmff94', steps=100)\n",
        "            out.write(sdf)\n",
        "            out.close()\n",
        "            cmd1 ='mk_prepare_ligand.py -i '+parameter1+'.sdf'+' '+'--reactive_smarts '+'\"'+parameter3+'\"'+' '+'--reactive_smarts_idx '+parameter4+' -o '+parameter1+'.pdbqt'\n",
        "            file.write(f'{cmd1}\\n')"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [],
      "metadata": {
        "id": "ftu5n4iYLbvw"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "!sh pdbqt.sh\n",
        "!ls -l"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "eCsNRkpvCdvf",
        "outputId": "34438165-f391-46e6-a4bb-a0ce4884ae68"
      },
      "execution_count": 33,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "total 168020\n",
            "drwxrwxr-x 12 root root     4096 Dec  9 09:57 AutoDock-GPU-1.5.3\n",
            "-rw-r--r--  1 root root     4210 Dec  9 09:59 Boceprevir.pdbqt\n",
            "-rw-r--r--  1 root root     7665 Dec  9 09:59 Boceprevir.sdf\n",
            "-rw-r--r--  1 root root      142 Dec  9 09:38 boron-silicon-atom_par.dat\n",
            "-rw-r--r--  1 root root     3189 Dec  9 09:59 calpain_inhibitors_I.pdbqt\n",
            "-rw-r--r--  1 root root     5943 Dec  9 09:59 calpain_inhibitors_I.sdf\n",
            "-rw-r--r--  1 root root     3935 Dec  9 09:59 Calpain_Inhibitor_XII.pdbqt\n",
            "-rw-r--r--  1 root root     6447 Dec  9 09:59 Calpain_Inhibitor_XII.sdf\n",
            "-rw-r--r--  1 root root     4839 Dec  9 10:00 CI006628.pdbqt\n",
            "-rw-r--r--  1 root root     7871 Dec  9 09:59 CI006628.sdf\n",
            "-rw-r--r--  1 root root     4734 Dec  9 10:00 CI006629.pdbqt\n",
            "-rw-r--r--  1 root root     7319 Dec  9 09:59 CI006629.sdf\n",
            "-rw-r--r--  1 root root     4871 Dec  9 10:00 CI006630.pdbqt\n",
            "-rw-r--r--  1 root root     7687 Dec  9 09:59 CI006630.sdf\n",
            "-rw-r--r--  1 root root     4871 Dec  9 09:59 CI006632.pdbqt\n",
            "-rw-r--r--  1 root root     7411 Dec  9 09:59 CI006632.sdf\n",
            "-rw-r--r--  1 root root     4873 Dec  9 10:00 CI006634.pdbqt\n",
            "-rw-r--r--  1 root root     7411 Dec  9 09:59 CI006634.sdf\n",
            "-rw-r--r--  1 root root     3736 Dec  9 10:00 CI006651.pdbqt\n",
            "-rw-r--r--  1 root root     5825 Dec  9 09:59 CI006651.sdf\n",
            "-rw-r--r--  1 root root     3825 Dec  9 10:00 CI006653.pdbqt\n",
            "-rw-r--r--  1 root root     6101 Dec  9 09:59 CI006653.sdf\n",
            "-rw-r--r--  1 root root     3994 Dec  9 09:59 CI006655.pdbqt\n",
            "-rw-r--r--  1 root root     6193 Dec  9 09:59 CI006655.sdf\n",
            "-rw-r--r--  1 root root     4084 Dec  9 10:00 CI006656.pdbqt\n",
            "-rw-r--r--  1 root root     6469 Dec  9 09:59 CI006656.sdf\n",
            "-rw-r--r--  1 root root     3964 Dec  9 10:00 CI006657.pdbqt\n",
            "-rw-r--r--  1 root root     6469 Dec  9 09:59 CI006657.sdf\n",
            "-rw-r--r--  1 root root     4053 Dec  9 10:00 CI006659.pdbqt\n",
            "-rw-r--r--  1 root root     6745 Dec  9 09:59 CI006659.sdf\n",
            "-rw-r--r--  1 root root     4053 Dec  9 09:59 CI006660.pdbqt\n",
            "-rw-r--r--  1 root root     6469 Dec  9 09:59 CI006660.sdf\n",
            "-rw-r--r--  1 root root     3964 Dec  9 09:59 CI006661.pdbqt\n",
            "-rw-r--r--  1 root root     6193 Dec  9 09:59 CI006661.sdf\n",
            "-rw-r--r--  1 root root     4609 Dec  9 09:59 compound11.pdbqt\n",
            "-rw-r--r--  1 root root     7687 Dec  9 09:59 compound11.sdf\n",
            "-rw-r--r--  1 root root     4175 Dec  9 09:59 compound12.pdbqt\n",
            "-rw-r--r--  1 root root     7021 Dec  9 09:59 compound12.sdf\n",
            "-rw-r--r--  1 root root     3811 Dec  9 09:59 compound42.pdbqt\n",
            "-rw-r--r--  1 root root     6009 Dec  9 09:59 compound42.sdf\n",
            "-rw-r--r--  1 root root     5015 Dec  9 09:59 compound7.pdbqt\n",
            "-rw-r--r--  1 root root     8331 Dec  9 09:59 compound7.sdf\n",
            "-rw-r--r--  1 root root    20651 Dec  9 09:18 condacolab_install.log\n",
            "-rw-r--r--  1 root root     4347 Dec  9 09:59 database.csv\n",
            "-rw-r--r--  1 root root     3521 Dec  9 09:59 MI23.pdbqt\n",
            "-rw-r--r--  1 root root     5847 Dec  9 09:59 MI23.sdf\n",
            "-rw-r--r--  1 root root     3523 Dec  9 09:59 MI30.pdbqt\n",
            "-rw-r--r--  1 root root     5847 Dec  9 09:59 MI30.sdf\n",
            "-rw-r--r--  1 root root     4118 Dec  9 09:59 MPI3.pdbqt\n",
            "-rw-r--r--  1 root root     6907 Dec  9 09:59 MPI3.sdf\n",
            "-rw-r--r--  1 root root     4380 Dec  9 09:59 MPI8.pdbqt\n",
            "-rw-r--r--  1 root root     7573 Dec  9 09:59 MPI8.sdf\n",
            "-rw-r--r--  1 root root     3832 Dec  9 09:59 Nirmatrelvir.pdbqt\n",
            "-rw-r--r--  1 root root     6285 Dec  9 09:59 Nirmatrelvir.sdf\n",
            "-rw-r--r--  1 root root     4655 Dec  9 09:59 P0C6X7.pdbqt\n",
            "-rw-r--r--  1 root root     7345 Dec  9 09:59 P0C6X7.sdf\n",
            "-rw-r--r--  1 root root     3314 Dec  9 09:59 pdbqt.sh\n",
            "-rw-r--r--  1 root root     3964 Dec  9 09:59 PF-00835231.pdbqt\n",
            "-rw-r--r--  1 root root     6193 Dec  9 09:59 PF-00835231.sdf\n",
            "drwxr-xr-x  3 root root     4096 Dec  9 09:38 reactivedock\n",
            "-rw-r--r--  1 root root     2408 Dec  9 09:38 receptor_flex.pdbqt\n",
            "-rw-r--r--  1 root root     8755 Dec  9 09:38 receptor.reactive_config\n",
            "-rw-r--r--  1 root root  8059241 Dec  9 09:39 receptor_rigid.A.map\n",
            "-rw-r--r--  1 root root  8043758 Dec  9 09:39 receptor_rigid.B.map\n",
            "-rw-r--r--  1 root root  8255811 Dec  9 09:39 receptor_rigid.Br.map\n",
            "-rw-r--r--  1 root root  8255811 Dec  9 09:39 receptor_rigid.BR.map\n",
            "-rw-r--r--  1 root root  8160700 Dec  9 09:39 receptor_rigid.Cl.map\n",
            "-rw-r--r--  1 root root  8160700 Dec  9 09:39 receptor_rigid.CL.map\n",
            "-rw-r--r--  1 root root  8075320 Dec  9 09:39 receptor_rigid.C.map\n",
            "-rw-r--r--  1 root root  6575601 Dec  9 09:39 receptor_rigid.d.map\n",
            "-rw-r--r--  1 root root  8351334 Dec  9 09:39 receptor_rigid.e.map\n",
            "-rw-r--r--  1 root root  7803214 Dec  9 09:39 receptor_rigid.F.map\n",
            "-rw-r--r--  1 root root      783 Dec  9 09:38 receptor_rigid.gpf\n",
            "-rw-r--r--  1 root root      915 Dec  9 09:38 receptor_rigid.gpf.pdb\n",
            "-rw-r--r--  1 root root  7243653 Dec  9 09:39 receptor_rigid.HD.map\n",
            "-rw-r--r--  1 root root  8384725 Dec  9 09:39 receptor_rigid.I.map\n",
            "-rw-r--r--  1 root root     2982 Dec  9 09:38 receptor_rigid.maps.fld\n",
            "-rw-r--r--  1 root root       42 Dec  9 09:38 receptor_rigid.maps.xyz\n",
            "-rw-r--r--  1 root root  7977321 Dec  9 09:39 receptor_rigid.NA.map\n",
            "-rw-r--r--  1 root root  7973658 Dec  9 09:39 receptor_rigid.N.map\n",
            "-rw-r--r--  1 root root  7952462 Dec  9 09:39 receptor_rigid.OA.map\n",
            "-rw-r--r--  1 root root   228640 Dec  9 09:38 receptor_rigid.pdbqt\n",
            "-rw-r--r--  1 root root  8148742 Dec  9 09:39 receptor_rigid.P.map\n",
            "-rw-r--r--  1 root root  8128529 Dec  9 09:39 receptor_rigid.SA.map\n",
            "-rw-r--r--  1 root root  8130531 Dec  9 09:39 receptor_rigid.Si.map\n",
            "-rw-r--r--  1 root root  8117346 Dec  9 09:39 receptor_rigid.S.map\n",
            "-rw-r--r--  1 root root   386857 Dec  9 09:38 rec.pdb\n",
            "-rw-r--r--  1 root root   377896 Dec  9 09:38 rec_prepared_amber.pdbqt\n",
            "-rw-r--r--  1 root root   377896 Dec  9 09:38 rec_prepared.pdb\n",
            "drwxr-xr-x  1 root root     4096 Dec  4 14:27 sample_data\n",
            "-rw-r--r--  1 root root     3995 Dec  9 09:59 UWAJ246.pdbqt\n",
            "-rw-r--r--  1 root root     6469 Dec  9 09:59 UWAJ246.sdf\n",
            "-rw-r--r--  1 root root 18348409 Dec  9 09:41 v1.5.3.tar.gz\n",
            "drwxr-xr-x  9 root root     4096 Dec  9 09:38 waterkit\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!ls -l /content/AutoDock-GPU-1.5.3/bin/autodock_gpu_128wi"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "MIftS_o10Apz",
        "outputId": "e4df0fff-83d2-46ed-bc1f-cdf6ff76e55f"
      },
      "execution_count": 35,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "-rwxr-xr-x 1 root root 448280 Dec  9 09:57 /content/AutoDock-GPU-1.5.3/bin/autodock_gpu_128wi\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#libcudart.so.12\n",
        "#!ln -s -f /usr/local/cuda/lib64/libcudart.so /usr/local/cuda/lib64/libcudart.so.12\n",
        "#!ls -l /usr/local/cuda/lib64/libcudart*"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "sgJkhu5A0y9a",
        "outputId": "e96c660c-d013-4ca3-e2b7-91ea6471c032"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "/usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "Collecting package metadata (repodata.json): - \b\b\\ \b\b| \b\b/ /usr/local/lib/python3.10/site-packages/conda_package_streaming/package_streaming.py:19: UserWarning: zstandard could not be imported. Running without .conda support.\n",
            "  warnings.warn(\"zstandard could not be imported. Running without .conda support.\")\n",
            "/usr/local/lib/python3.10/site-packages/conda_package_handling/api.py:29: UserWarning: Install zstandard Python bindings for .conda support\n",
            "  _warnings.warn(\"Install zstandard Python bindings for .conda support\")\n",
            "\b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- ^C\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "6qDaEnIjmE9S",
        "outputId": "1c4718e7-2d0c-4ac2-cdfc-8afb96519047"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Processing ligand Boceprevir\n",
            "AutoDock-GPU version: v1.5-release\n",
            "\n",
            "Running 1 docking calculation (contact analysis cutoffs: R=2.1 Å, H=3.7 Å, V=4.0 Å)\n",
            "\n",
            "Cuda device:                              Tesla T4\n",
            "Available memory on device:               14996 MB (total: 15101 MB)\n",
            "\n",
            "CUDA Setup time 0.239311s\n",
            "\n",
            "Running Job #1\n",
            "    Using heuristics: (capped) number of evaluations set to 8735288\n",
            "    Warning: The set number of evals is 27.21% of the uncapped heuristics estimate of 32108020 evals.\n",
            "             This means this docking may not be able to converge. Increasing --heurmax may improve\n",
            "             convergence but will also increase runtime.\n",
            "             AutoStop will not stop before 31.66% (2765925) of the set number of evaluations.\n",
            "    Local-search chosen method is: ADADELTA (ad)\n",
            "\n",
            "Rest of Setup time 0.095759s\n",
            "\n",
            "Executing docking runs, stopping automatically after either reaching 0.15 kcal/mol standard deviation of\n",
            "the best molecules of the last 4 * 5 generations, 42000 generations, or 8735288 evaluations:\n",
            "\n",
            "Generations |  Evaluations |     Threshold    |  Average energy of best 10%  | Samples |    Best energy\n",
            "------------+--------------+------------------+------------------------------+---------+-------------------\n",
            "          0 |          150 |   34.79 kcal/mol |   16.20 +/-    4.96 kcal/mol |       4 |    9.53 kcal/mol\n",
            "          5 |        74078 |   34.79 kcal/mol |   -9.24 +/-   10.43 kcal/mol |     801 |  -23.52 kcal/mol\n",
            "         10 |       158665 |   -9.05 kcal/mol |  -23.73 +/-    0.43 kcal/mol |       5 |  -24.32 kcal/mol\n",
            "         15 |       257838 |  -22.44 kcal/mol |  -23.86 +/-    0.39 kcal/mol |       5 |  -24.33 kcal/mol\n",
            "         20 |       370130 |  -22.70 kcal/mol |  -24.31 +/-    0.34 kcal/mol |       8 |  -24.77 kcal/mol\n",
            "         25 |       496006 |  -23.68 kcal/mol |  -24.71 +/-    0.20 kcal/mol |      17 |  -25.20 kcal/mol\n",
            "         30 |       630088 |  -24.53 kcal/mol |  -25.22 +/-    0.25 kcal/mol |       9 |  -25.75 kcal/mol\n",
            "         35 |       767389 |  -24.80 kcal/mol |  -25.43 +/-    0.18 kcal/mol |       9 |  -25.75 kcal/mol\n",
            "         40 |       907184 |  -25.13 kcal/mol |  -25.64 +/-    0.14 kcal/mol |       9 |  -25.75 kcal/mol\n",
            "         45 |      1048296 |  -25.42 kcal/mol |  -25.60 +/-    0.14 kcal/mol |       4 |  -25.75 kcal/mol\n",
            "         50 |      1190434 |  -25.07 kcal/mol |  -25.47 +/-    0.21 kcal/mol |      20 |  -25.85 kcal/mol\n",
            "         55 |      1331951 |  -25.31 kcal/mol |  -25.84 +/-    0.11 kcal/mol |      10 |  -26.07 kcal/mol\n",
            "         60 |      1474622 |  -25.68 kcal/mol |  -25.87 +/-    0.13 kcal/mol |       6 |  -26.07 kcal/mol\n",
            "         65 |      1616217 |  -25.55 kcal/mol |  -25.88 +/-    0.15 kcal/mol |      10 |  -26.07 kcal/mol\n",
            "         70 |      1756867 |  -25.65 kcal/mol |  -25.81 +/-    0.12 kcal/mol |      16 |  -26.07 kcal/mol\n",
            "         75 |      1897328 |  -25.69 kcal/mol |  -25.87 +/-    0.13 kcal/mol |      12 |  -26.07 kcal/mol\n",
            "         80 |      2036990 |  -25.70 kcal/mol |  -25.90 +/-    0.12 kcal/mol |       9 |  -26.07 kcal/mol\n",
            "         85 |      2176170 |  -25.70 kcal/mol |  -25.82 +/-    0.11 kcal/mol |      18 |  -26.07 kcal/mol\n",
            "         90 |      2314687 |  -25.73 kcal/mol |  -26.15 +/-    0.13 kcal/mol |       7 |  -26.33 kcal/mol\n",
            "         95 |      2453263 |  -25.87 kcal/mol |  -26.05 +/-    0.17 kcal/mol |      13 |  -26.40 kcal/mol\n",
            "        100 |      2592304 |  -25.86 kcal/mol |  -26.05 +/-    0.17 kcal/mol |       8 |  -26.42 kcal/mol\n",
            "        105 |      2732053 |  -25.73 kcal/mol |  -25.96 +/-    0.19 kcal/mol |      21 |  -26.42 kcal/mol\n",
            "        110 |      2870945 |  -25.82 kcal/mol |  -26.08 +/-    0.18 kcal/mol |      14 |  -26.42 kcal/mol\n",
            "------------+--------------+------------------+------------------------------+---------+-------------------\n",
            "\n",
            "                                   Finished evaluation after reaching\n",
            "                                  -26.02 +/-    0.19 kcal/mol combined.\n",
            "                                56 samples, best energy   -26.42 kcal/mol.\n",
            "\n",
            "Docking time 17.282092s\n",
            "\n",
            "Shutdown time 0.000367s\n",
            "\n",
            "Job #1 took 17.378 sec after waiting 3.148 sec for setup\n",
            "\n",
            "Run time of entire job set (1 file): 20.730 sec\n",
            "Processing time: 0.204 sec\n",
            "\n",
            "All jobs ran without errors.\n",
            "Processing ligand calpain_inhibitors_I\n",
            "AutoDock-GPU version: v1.5-release\n",
            "\n",
            "Running 1 docking calculation (contact analysis cutoffs: R=2.1 Å, H=3.7 Å, V=4.0 Å)\n",
            "\n",
            "Cuda device:                              Tesla T4\n",
            "Available memory on device:               14996 MB (total: 15101 MB)\n",
            "\n",
            "CUDA Setup time 0.171862s\n",
            "\n",
            "Running Job #1\n",
            "    Using heuristics: (capped) number of evaluations set to 9755677\n",
            "    Warning: The set number of evals is 18.70% of the uncapped heuristics estimate of 52161888 evals.\n",
            "             This means this docking may not be able to converge. Increasing --heurmax may improve\n",
            "             convergence but will also increase runtime.\n",
            "             AutoStop will not stop before 50.54% (4930429) of the set number of evaluations.\n",
            "    Local-search chosen method is: ADADELTA (ad)\n",
            "\n",
            "Rest of Setup time 0.086126s\n",
            "\n",
            "Executing docking runs, stopping automatically after either reaching 0.15 kcal/mol standard deviation of\n",
            "the best molecules of the last 4 * 5 generations, 42000 generations, or 9755677 evaluations:\n",
            "\n",
            "Generations |  Evaluations |     Threshold    |  Average energy of best 10%  | Samples |    Best energy\n",
            "------------+--------------+------------------+------------------------------+---------+-------------------\n",
            "          0 |          150 |    6.85 kcal/mol |    1.13 +/-    1.52 kcal/mol |       4 |   -0.16 kcal/mol\n",
            "          5 |        82035 |    6.85 kcal/mol |  -11.26 +/-    2.93 kcal/mol |     901 |  -20.00 kcal/mol\n",
            "         10 |       175103 |  -11.21 kcal/mol |  -18.52 +/-    0.87 kcal/mol |      37 |  -20.19 kcal/mol\n",
            "         15 |       283745 |  -18.17 kcal/mol |  -20.43 +/-    0.49 kcal/mol |       7 |  -21.51 kcal/mol\n",
            "         20 |       407148 |  -19.38 kcal/mol |  -21.08 +/-    0.60 kcal/mol |      12 |  -22.13 kcal/mol\n",
            "         25 |       542474 |  -20.33 kcal/mol |  -22.02 +/-    0.22 kcal/mol |       9 |  -22.34 kcal/mol\n",
            "         30 |       685804 |  -21.65 kcal/mol |  -22.17 +/-    0.13 kcal/mol |       4 |  -22.36 kcal/mol\n",
            "         35 |       828769 |  -21.68 kcal/mol |  -22.03 +/-    0.23 kcal/mol |       5 |  -22.41 kcal/mol\n",
            "         40 |       977596 |  -21.35 kcal/mol |  -22.08 +/-    0.34 kcal/mol |       7 |  -22.85 kcal/mol\n",
            "         45 |      1127210 |  -21.36 kcal/mol |  -22.31 +/-    0.36 kcal/mol |       8 |  -22.97 kcal/mol\n"
          ]
        }
      ],
      "source": [
        "%%shell\n",
        "for f in *.pdbqt;\n",
        "    do  b=`basename $f .pdbqt`;\n",
        "    echo Processing ligand $b;\n",
        "    #./qvina-w --config conf --ligand $f --out $f-out.pdbqt --log $f-out.txt;\n",
        "    /content/AutoDock-GPU-1.5.3/bin/autodock_gpu_128wi -C 1 --import_dpf receptor.reactive_config --flexres receptor_flex.pdbqt -L $f\n",
        "done"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "k16ly7i4aCvc"
      },
      "source": [
        "Analyzing the docking results"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!ls -l"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "qv1pPRV7dtcX",
        "outputId": "7d88d78d-dd08-48e5-df83-f523d5d8c4d8"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "total 161444\n",
            "-rwxr-xr-x 1 root root  592832 Dec 17  2021 adgpu-v1.5.3_linux_ocl_128wi\n",
            "-rw-r--r-- 1 root root  293908 Dec  4 16:25 Boceprevir.dlg\n",
            "-rw-r--r-- 1 root root    4210 Dec  4 16:24 Boceprevir.pdbqt\n",
            "-rw-r--r-- 1 root root    7665 Dec  4 16:23 Boceprevir.sdf\n",
            "-rw-r--r-- 1 root root   93764 Dec  4 16:25 Boceprevir.xml\n",
            "-rw-r--r-- 1 root root     142 Dec  4 16:16 boron-silicon-atom_par.dat\n",
            "-rw-r--r-- 1 root root  261805 Dec  4 16:25 calpain_inhibitors_I.dlg\n",
            "-rw-r--r-- 1 root root    3189 Dec  4 16:24 calpain_inhibitors_I.pdbqt\n",
            "-rw-r--r-- 1 root root    5943 Dec  4 16:23 calpain_inhibitors_I.sdf\n",
            "-rw-r--r-- 1 root root   79047 Dec  4 16:25 calpain_inhibitors_I.xml\n",
            "-rw-r--r-- 1 root root  286418 Dec  4 16:26 Calpain_Inhibitor_XII.dlg\n",
            "-rw-r--r-- 1 root root    3935 Dec  4 16:24 Calpain_Inhibitor_XII.pdbqt\n",
            "-rw-r--r-- 1 root root    6447 Dec  4 16:23 Calpain_Inhibitor_XII.sdf\n",
            "-rw-r--r-- 1 root root   92815 Dec  4 16:26 Calpain_Inhibitor_XII.xml\n",
            "-rw-r--r-- 1 root root  308026 Dec  4 16:27 CI006628.dlg\n",
            "-rw-r--r-- 1 root root    4839 Dec  4 16:24 CI006628.pdbqt\n",
            "-rw-r--r-- 1 root root    7871 Dec  4 16:23 CI006628.sdf\n",
            "-rw-r--r-- 1 root root   96557 Dec  4 16:27 CI006628.xml\n",
            "-rw-r--r-- 1 root root  304490 Dec  4 16:28 CI006629.dlg\n",
            "-rw-r--r-- 1 root root    4734 Dec  4 16:24 CI006629.pdbqt\n",
            "-rw-r--r-- 1 root root    7319 Dec  4 16:23 CI006629.sdf\n",
            "-rw-r--r-- 1 root root   96949 Dec  4 16:28 CI006629.xml\n",
            "-rw-r--r-- 1 root root  313409 Dec  4 16:29 CI006630.dlg\n",
            "-rw-r--r-- 1 root root    4871 Dec  4 16:24 CI006630.pdbqt\n",
            "-rw-r--r-- 1 root root    7687 Dec  4 16:23 CI006630.sdf\n",
            "-rw-r--r-- 1 root root   96167 Dec  4 16:29 CI006630.xml\n",
            "-rw-r--r-- 1 root root  303770 Dec  4 16:31 CI006632.dlg\n",
            "-rw-r--r-- 1 root root    4871 Dec  4 16:24 CI006632.pdbqt\n",
            "-rw-r--r-- 1 root root    7411 Dec  4 16:23 CI006632.sdf\n",
            "-rw-r--r-- 1 root root   90533 Dec  4 16:31 CI006632.xml\n",
            "-rw-r--r-- 1 root root  311049 Dec  4 16:32 CI006634.dlg\n",
            "-rw-r--r-- 1 root root    4873 Dec  4 16:24 CI006634.pdbqt\n",
            "-rw-r--r-- 1 root root    7411 Dec  4 16:23 CI006634.sdf\n",
            "-rw-r--r-- 1 root root   97983 Dec  4 16:32 CI006634.xml\n",
            "-rw-r--r-- 1 root root  273095 Dec  4 16:32 CI006651.dlg\n",
            "-rw-r--r-- 1 root root    3736 Dec  4 16:24 CI006651.pdbqt\n",
            "-rw-r--r-- 1 root root    5825 Dec  4 16:23 CI006651.sdf\n",
            "-rw-r--r-- 1 root root   88914 Dec  4 16:32 CI006651.xml\n",
            "-rw-r--r-- 1 root root  270992 Dec  4 16:33 CI006653.dlg\n",
            "-rw-r--r-- 1 root root    3825 Dec  4 16:24 CI006653.pdbqt\n",
            "-rw-r--r-- 1 root root    6101 Dec  4 16:23 CI006653.sdf\n",
            "-rw-r--r-- 1 root root   88720 Dec  4 16:33 CI006653.xml\n",
            "-rw-r--r-- 1 root root  284763 Dec  4 16:33 CI006655.dlg\n",
            "-rw-r--r-- 1 root root    3994 Dec  4 16:24 CI006655.pdbqt\n",
            "-rw-r--r-- 1 root root    6193 Dec  4 16:23 CI006655.sdf\n",
            "-rw-r--r-- 1 root root   88502 Dec  4 16:33 CI006655.xml\n",
            "-rw-r--r-- 1 root root  281780 Dec  4 16:34 CI006656.dlg\n",
            "-rw-r--r-- 1 root root    4084 Dec  4 16:24 CI006656.pdbqt\n",
            "-rw-r--r-- 1 root root    6469 Dec  4 16:23 CI006656.sdf\n",
            "-rw-r--r-- 1 root root   90621 Dec  4 16:34 CI006656.xml\n",
            "-rw-r--r-- 1 root root  285826 Dec  4 16:35 CI006657.dlg\n",
            "-rw-r--r-- 1 root root    3964 Dec  4 16:24 CI006657.pdbqt\n",
            "-rw-r--r-- 1 root root    6469 Dec  4 16:23 CI006657.sdf\n",
            "-rw-r--r-- 1 root root   87186 Dec  4 16:35 CI006657.xml\n",
            "-rw-r--r-- 1 root root  280556 Dec  4 16:35 CI006659.dlg\n",
            "-rw-r--r-- 1 root root    4053 Dec  4 16:24 CI006659.pdbqt\n",
            "-rw-r--r-- 1 root root    6745 Dec  4 16:23 CI006659.sdf\n",
            "-rw-r--r-- 1 root root   83457 Dec  4 16:35 CI006659.xml\n",
            "-rw-r--r-- 1 root root  282273 Dec  4 16:35 CI006660.dlg\n",
            "-rw-r--r-- 1 root root    4053 Dec  4 16:24 CI006660.pdbqt\n",
            "-rw-r--r-- 1 root root    6469 Dec  4 16:23 CI006660.sdf\n",
            "-rw-r--r-- 1 root root   87000 Dec  4 16:35 CI006660.xml\n",
            "-rw-r--r-- 1 root root  299388 Dec  4 16:36 CI006661.dlg\n",
            "-rw-r--r-- 1 root root    3964 Dec  4 16:24 CI006661.pdbqt\n",
            "-rw-r--r-- 1 root root    6193 Dec  4 16:23 CI006661.sdf\n",
            "-rw-r--r-- 1 root root   95520 Dec  4 16:36 CI006661.xml\n",
            "-rw-r--r-- 1 root root  307692 Dec  4 16:37 compound11.dlg\n",
            "-rw-r--r-- 1 root root    4609 Dec  4 16:24 compound11.pdbqt\n",
            "-rw-r--r-- 1 root root    7687 Dec  4 16:23 compound11.sdf\n",
            "-rw-r--r-- 1 root root  100188 Dec  4 16:37 compound11.xml\n",
            "-rw-r--r-- 1 root root  288670 Dec  4 16:38 compound12.dlg\n",
            "-rw-r--r-- 1 root root    4175 Dec  4 16:24 compound12.pdbqt\n",
            "-rw-r--r-- 1 root root    7021 Dec  4 16:23 compound12.sdf\n",
            "-rw-r--r-- 1 root root   94801 Dec  4 16:38 compound12.xml\n",
            "-rw-r--r-- 1 root root  265867 Dec  4 16:38 compound42.dlg\n",
            "-rw-r--r-- 1 root root    3811 Dec  4 16:24 compound42.pdbqt\n",
            "-rw-r--r-- 1 root root    6009 Dec  4 16:23 compound42.sdf\n",
            "-rw-r--r-- 1 root root   84432 Dec  4 16:38 compound42.xml\n",
            "-rw-r--r-- 1 root root  322931 Dec  4 16:39 compound7.dlg\n",
            "-rw-r--r-- 1 root root    5015 Dec  4 16:24 compound7.pdbqt\n",
            "-rw-r--r-- 1 root root    8331 Dec  4 16:23 compound7.sdf\n",
            "-rw-r--r-- 1 root root   96053 Dec  4 16:39 compound7.xml\n",
            "-rw-r--r-- 1 root root   20651 Dec  4 16:10 condacolab_install.log\n",
            "-rw-r--r-- 1 root root    4345 Dec  4 16:23 database.csv\n",
            "-rw-r--r-- 1 root root  263664 Dec  4 16:39 MI23.dlg\n",
            "-rw-r--r-- 1 root root    3521 Dec  4 16:24 MI23.pdbqt\n",
            "-rw-r--r-- 1 root root    5847 Dec  4 16:23 MI23.sdf\n",
            "-rw-r--r-- 1 root root   84506 Dec  4 16:39 MI23.xml\n",
            "-rw-r--r-- 1 root root  267926 Dec  4 16:40 MI30.dlg\n",
            "-rw-r--r-- 1 root root    3523 Dec  4 16:24 MI30.pdbqt\n",
            "-rw-r--r-- 1 root root    5847 Dec  4 16:23 MI30.sdf\n",
            "-rw-r--r-- 1 root root   82950 Dec  4 16:40 MI30.xml\n",
            "-rw-r--r-- 1 root root  282819 Dec  4 16:41 MPI3.dlg\n",
            "-rw-r--r-- 1 root root    4118 Dec  4 16:24 MPI3.pdbqt\n",
            "-rw-r--r-- 1 root root    6907 Dec  4 16:23 MPI3.sdf\n",
            "-rw-r--r-- 1 root root   91964 Dec  4 16:41 MPI3.xml\n",
            "-rw-r--r-- 1 root root  307020 Dec  4 16:42 MPI8.dlg\n",
            "-rw-r--r-- 1 root root    4380 Dec  4 16:24 MPI8.pdbqt\n",
            "-rw-r--r-- 1 root root    7573 Dec  4 16:23 MPI8.sdf\n",
            "-rw-r--r-- 1 root root   94435 Dec  4 16:42 MPI8.xml\n",
            "-rw-r--r-- 1 root root  272653 Dec  4 16:42 Nirmatrelvir.dlg\n",
            "-rw-r--r-- 1 root root    3832 Dec  4 16:24 Nirmatrelvir.pdbqt\n",
            "-rw-r--r-- 1 root root    6285 Dec  4 16:23 Nirmatrelvir.sdf\n",
            "-rw-r--r-- 1 root root   89021 Dec  4 16:42 Nirmatrelvir.xml\n",
            "-rw-r--r-- 1 root root  298422 Dec  4 16:43 P0C6X7.dlg\n",
            "-rw-r--r-- 1 root root    4655 Dec  4 16:24 P0C6X7.pdbqt\n",
            "-rw-r--r-- 1 root root    7345 Dec  4 16:23 P0C6X7.sdf\n",
            "-rw-r--r-- 1 root root   95496 Dec  4 16:43 P0C6X7.xml\n",
            "-rw-r--r-- 1 root root    3314 Dec  4 16:23 pdbqt.sh\n",
            "-rw-r--r-- 1 root root  271039 Dec  4 16:44 PF-00835231.dlg\n",
            "-rw-r--r-- 1 root root    3964 Dec  4 16:24 PF-00835231.pdbqt\n",
            "-rw-r--r-- 1 root root    6193 Dec  4 16:23 PF-00835231.sdf\n",
            "-rw-r--r-- 1 root root   85342 Dec  4 16:44 PF-00835231.xml\n",
            "drwxr-xr-x 3 root root    4096 Dec  4 16:15 reactivedock\n",
            "-rw-r--r-- 1 root root  228776 Dec  4 16:44 receptor_flex.dlg\n",
            "-rw-r--r-- 1 root root    2408 Dec  4 16:16 receptor_flex.pdbqt\n",
            "-rw-r--r-- 1 root root   64493 Dec  4 16:44 receptor_flex.xml\n",
            "-rw-r--r-- 1 root root    8755 Dec  4 16:16 receptor.reactive_config\n",
            "-rw-r--r-- 1 root root 8059241 Dec  4 16:23 receptor_rigid.A.map\n",
            "-rw-r--r-- 1 root root 8043758 Dec  4 16:23 receptor_rigid.B.map\n",
            "-rw-r--r-- 1 root root 8255811 Dec  4 16:23 receptor_rigid.Br.map\n",
            "-rw-r--r-- 1 root root 8255811 Dec  4 16:23 receptor_rigid.BR.map\n",
            "-rw-r--r-- 1 root root 8160700 Dec  4 16:23 receptor_rigid.Cl.map\n",
            "-rw-r--r-- 1 root root 8160700 Dec  4 16:23 receptor_rigid.CL.map\n",
            "-rw-r--r-- 1 root root 8075320 Dec  4 16:23 receptor_rigid.C.map\n",
            "-rw-r--r-- 1 root root 6575601 Dec  4 16:23 receptor_rigid.d.map\n",
            "-rw-r--r-- 1 root root 8351334 Dec  4 16:23 receptor_rigid.e.map\n",
            "-rw-r--r-- 1 root root 7803214 Dec  4 16:23 receptor_rigid.F.map\n",
            "-rw-r--r-- 1 root root     783 Dec  4 16:16 receptor_rigid.gpf\n",
            "-rw-r--r-- 1 root root     915 Dec  4 16:16 receptor_rigid.gpf.pdb\n",
            "-rw-r--r-- 1 root root 7243653 Dec  4 16:23 receptor_rigid.HD.map\n",
            "-rw-r--r-- 1 root root 8384725 Dec  4 16:23 receptor_rigid.I.map\n",
            "-rw-r--r-- 1 root root    2982 Dec  4 16:22 receptor_rigid.maps.fld\n",
            "-rw-r--r-- 1 root root      42 Dec  4 16:22 receptor_rigid.maps.xyz\n",
            "-rw-r--r-- 1 root root 7977321 Dec  4 16:23 receptor_rigid.NA.map\n",
            "-rw-r--r-- 1 root root 7973658 Dec  4 16:23 receptor_rigid.N.map\n",
            "-rw-r--r-- 1 root root 7952462 Dec  4 16:23 receptor_rigid.OA.map\n",
            "-rw-r--r-- 1 root root  228640 Dec  4 16:16 receptor_rigid.pdbqt\n",
            "-rw-r--r-- 1 root root 8148742 Dec  4 16:23 receptor_rigid.P.map\n",
            "-rw-r--r-- 1 root root 8128529 Dec  4 16:23 receptor_rigid.SA.map\n",
            "-rw-r--r-- 1 root root 8130531 Dec  4 16:23 receptor_rigid.Si.map\n",
            "-rw-r--r-- 1 root root 8117346 Dec  4 16:23 receptor_rigid.S.map\n",
            "-rw-r--r-- 1 root root  386857 Dec  4 16:16 rec.pdb\n",
            "-rw-r--r-- 1 root root  377896 Dec  4 16:16 rec_prepared_amber.pdbqt\n",
            "-rw-r--r-- 1 root root  377896 Dec  4 16:16 rec_prepared.pdb\n",
            "drwxr-xr-x 1 root root    4096 Nov 30 14:27 sample_data\n",
            "-rw-r--r-- 1 root root  284518 Dec  4 16:44 UWAJ246.dlg\n",
            "-rw-r--r-- 1 root root    3995 Dec  4 16:24 UWAJ246.pdbqt\n",
            "-rw-r--r-- 1 root root    6469 Dec  4 16:23 UWAJ246.sdf\n",
            "-rw-r--r-- 1 root root   91472 Dec  4 16:44 UWAJ246.xml\n",
            "drwxr-xr-x 9 root root    4096 Dec  4 16:15 waterkit\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "OqRz05BjaJVZ",
        "outputId": "45893d05-fb04-4cc7-fb51-f087dce2b46c"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "compound11.dlg best Estimated Free Energy of Binding: -14.15\n",
            "MI23.dlg best Estimated Free Energy of Binding: -11.87\n",
            "compound42.dlg best Estimated Free Energy of Binding: -12.18\n",
            "CI006659.dlg best Estimated Free Energy of Binding: -11.45\n",
            "calpain_inhibitors_I.dlg best Estimated Free Energy of Binding: -9.72\n",
            "CI006653.dlg best Estimated Free Energy of Binding: -11.17\n",
            "CI006630.dlg best Estimated Free Energy of Binding: -12.27\n",
            "CI006656.dlg best Estimated Free Energy of Binding: -11.9\n",
            "UWAJ246.dlg best Estimated Free Energy of Binding: -11.84\n",
            "MPI8.dlg best Estimated Free Energy of Binding: -13.33\n",
            "CI006628.dlg best Estimated Free Energy of Binding: -13.2\n",
            "P0C6X7.dlg best Estimated Free Energy of Binding: -10.05\n",
            "MPI3.dlg best Estimated Free Energy of Binding: -11.9\n",
            "CI006660.dlg best Estimated Free Energy of Binding: -11.09\n",
            "CI006629.dlg best Estimated Free Energy of Binding: -13.74\n",
            "CI006634.dlg best Estimated Free Energy of Binding: -13.01\n",
            "CI006632.dlg best Estimated Free Energy of Binding: -12.87\n",
            "receptor_flex.dlg best Estimated Free Energy of Binding: -6.9\n",
            "Calpain_Inhibitor_XII.dlg best Estimated Free Energy of Binding: -12.02\n",
            "compound12.dlg best Estimated Free Energy of Binding: -13.24\n",
            "CI006655.dlg best Estimated Free Energy of Binding: -10.81\n",
            "Nirmatrelvir.dlg best Estimated Free Energy of Binding: -11.73\n",
            "CI006657.dlg best Estimated Free Energy of Binding: -12.79\n",
            "MI30.dlg best Estimated Free Energy of Binding: -12.8\n",
            "PF-00835231.dlg best Estimated Free Energy of Binding: -10.58\n",
            "CI006651.dlg best Estimated Free Energy of Binding: -10.88\n",
            "Boceprevir.dlg best Estimated Free Energy of Binding: -13.21\n",
            "compound7.dlg best Estimated Free Energy of Binding: -14.02\n",
            "CI006661.dlg best Estimated Free Energy of Binding: -11.01\n"
          ]
        }
      ],
      "source": [
        "import glob\n",
        "\n",
        "def extract_efb_from_dlg(dlg_file):\n",
        "    with open(dlg_file, 'r') as file:\n",
        "        lines = file.readlines()\n",
        "\n",
        "    #\n",
        "    efb_lines = [line.strip().split() for line in lines if 'DOCKED: USER    Estimated Free Energy of Binding' in line]\n",
        "\n",
        "    if not efb_lines:\n",
        "        return None\n",
        "\n",
        "    #\n",
        "    efb_values = [float(line[-3]) for line in efb_lines]\n",
        "\n",
        "    #\n",
        "    best_efb = min(efb_values)  #\n",
        "    return best_efb\n",
        "\n",
        "def process_dlg_files(dlg_pattern):\n",
        "    dlg_files = glob.glob(dlg_pattern)\n",
        "\n",
        "    if not dlg_files:\n",
        "        print(\"no dlg file\")\n",
        "        return\n",
        "\n",
        "    for dlg_file in dlg_files:\n",
        "        best_efb = extract_efb_from_dlg(dlg_file)\n",
        "        if best_efb is not None:\n",
        "            print(f\"{dlg_file} best Estimated Free Energy of Binding: {best_efb}\")\n",
        "        else:\n",
        "            print(f\"{dlg_file} no Estimated Free Energy of Binding\")\n",
        "\n",
        "#\n",
        "process_dlg_files(\"*.dlg\")\n"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [],
      "metadata": {
        "id": "0nUB8vKvakAf"
      }
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "JqU-0o9n14mS"
      },
      "source": [
        "download files"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        },
        "id": "ep8pp_2v18IB",
        "outputId": "731a1288-c2e3-4727-c30f-2b19adcb125f"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "total 173088\n",
            "-rwxr-xr-x 1 root root   592832 Dec 17  2021 adgpu-v1.5.3_linux_ocl_128wi\n",
            "-rw-r--r-- 1 root root   293908 Dec  4 16:25 Boceprevir.dlg\n",
            "-rw-r--r-- 1 root root     4210 Dec  4 16:24 Boceprevir.pdbqt\n",
            "-rw-r--r-- 1 root root     7665 Dec  4 16:23 Boceprevir.sdf\n",
            "-rw-r--r-- 1 root root    93764 Dec  4 16:25 Boceprevir.xml\n",
            "-rw-r--r-- 1 root root      142 Dec  4 16:16 boron-silicon-atom_par.dat\n",
            "-rw-r--r-- 1 root root   261805 Dec  4 16:25 calpain_inhibitors_I.dlg\n",
            "-rw-r--r-- 1 root root     3189 Dec  4 16:24 calpain_inhibitors_I.pdbqt\n",
            "-rw-r--r-- 1 root root     5943 Dec  4 16:23 calpain_inhibitors_I.sdf\n",
            "-rw-r--r-- 1 root root    79047 Dec  4 16:25 calpain_inhibitors_I.xml\n",
            "-rw-r--r-- 1 root root   286418 Dec  4 16:26 Calpain_Inhibitor_XII.dlg\n",
            "-rw-r--r-- 1 root root     3935 Dec  4 16:24 Calpain_Inhibitor_XII.pdbqt\n",
            "-rw-r--r-- 1 root root     6447 Dec  4 16:23 Calpain_Inhibitor_XII.sdf\n",
            "-rw-r--r-- 1 root root    92815 Dec  4 16:26 Calpain_Inhibitor_XII.xml\n",
            "-rw-r--r-- 1 root root   308026 Dec  4 16:27 CI006628.dlg\n",
            "-rw-r--r-- 1 root root     4839 Dec  4 16:24 CI006628.pdbqt\n",
            "-rw-r--r-- 1 root root     7871 Dec  4 16:23 CI006628.sdf\n",
            "-rw-r--r-- 1 root root    96557 Dec  4 16:27 CI006628.xml\n",
            "-rw-r--r-- 1 root root   304490 Dec  4 16:28 CI006629.dlg\n",
            "-rw-r--r-- 1 root root     4734 Dec  4 16:24 CI006629.pdbqt\n",
            "-rw-r--r-- 1 root root     7319 Dec  4 16:23 CI006629.sdf\n",
            "-rw-r--r-- 1 root root    96949 Dec  4 16:28 CI006629.xml\n",
            "-rw-r--r-- 1 root root   313409 Dec  4 16:29 CI006630.dlg\n",
            "-rw-r--r-- 1 root root     4871 Dec  4 16:24 CI006630.pdbqt\n",
            "-rw-r--r-- 1 root root     7687 Dec  4 16:23 CI006630.sdf\n",
            "-rw-r--r-- 1 root root    96167 Dec  4 16:29 CI006630.xml\n",
            "-rw-r--r-- 1 root root   303770 Dec  4 16:31 CI006632.dlg\n",
            "-rw-r--r-- 1 root root     4871 Dec  4 16:24 CI006632.pdbqt\n",
            "-rw-r--r-- 1 root root     7411 Dec  4 16:23 CI006632.sdf\n",
            "-rw-r--r-- 1 root root    90533 Dec  4 16:31 CI006632.xml\n",
            "-rw-r--r-- 1 root root   311049 Dec  4 16:32 CI006634.dlg\n",
            "-rw-r--r-- 1 root root     4873 Dec  4 16:24 CI006634.pdbqt\n",
            "-rw-r--r-- 1 root root     7411 Dec  4 16:23 CI006634.sdf\n",
            "-rw-r--r-- 1 root root    97983 Dec  4 16:32 CI006634.xml\n",
            "-rw-r--r-- 1 root root   273095 Dec  4 16:32 CI006651.dlg\n",
            "-rw-r--r-- 1 root root     3736 Dec  4 16:24 CI006651.pdbqt\n",
            "-rw-r--r-- 1 root root     5825 Dec  4 16:23 CI006651.sdf\n",
            "-rw-r--r-- 1 root root    88914 Dec  4 16:32 CI006651.xml\n",
            "-rw-r--r-- 1 root root   270992 Dec  4 16:33 CI006653.dlg\n",
            "-rw-r--r-- 1 root root     3825 Dec  4 16:24 CI006653.pdbqt\n",
            "-rw-r--r-- 1 root root     6101 Dec  4 16:23 CI006653.sdf\n",
            "-rw-r--r-- 1 root root    88720 Dec  4 16:33 CI006653.xml\n",
            "-rw-r--r-- 1 root root   284763 Dec  4 16:33 CI006655.dlg\n",
            "-rw-r--r-- 1 root root     3994 Dec  4 16:24 CI006655.pdbqt\n",
            "-rw-r--r-- 1 root root     6193 Dec  4 16:23 CI006655.sdf\n",
            "-rw-r--r-- 1 root root    88502 Dec  4 16:33 CI006655.xml\n",
            "-rw-r--r-- 1 root root   281780 Dec  4 16:34 CI006656.dlg\n",
            "-rw-r--r-- 1 root root     4084 Dec  4 16:24 CI006656.pdbqt\n",
            "-rw-r--r-- 1 root root     6469 Dec  4 16:23 CI006656.sdf\n",
            "-rw-r--r-- 1 root root    90621 Dec  4 16:34 CI006656.xml\n",
            "-rw-r--r-- 1 root root   285826 Dec  4 16:35 CI006657.dlg\n",
            "-rw-r--r-- 1 root root     3964 Dec  4 16:24 CI006657.pdbqt\n",
            "-rw-r--r-- 1 root root     6469 Dec  4 16:23 CI006657.sdf\n",
            "-rw-r--r-- 1 root root    87186 Dec  4 16:35 CI006657.xml\n",
            "-rw-r--r-- 1 root root   280556 Dec  4 16:35 CI006659.dlg\n",
            "-rw-r--r-- 1 root root     4053 Dec  4 16:24 CI006659.pdbqt\n",
            "-rw-r--r-- 1 root root     6745 Dec  4 16:23 CI006659.sdf\n",
            "-rw-r--r-- 1 root root    83457 Dec  4 16:35 CI006659.xml\n",
            "-rw-r--r-- 1 root root   282273 Dec  4 16:35 CI006660.dlg\n",
            "-rw-r--r-- 1 root root     4053 Dec  4 16:24 CI006660.pdbqt\n",
            "-rw-r--r-- 1 root root     6469 Dec  4 16:23 CI006660.sdf\n",
            "-rw-r--r-- 1 root root    87000 Dec  4 16:35 CI006660.xml\n",
            "-rw-r--r-- 1 root root   299388 Dec  4 16:36 CI006661.dlg\n",
            "-rw-r--r-- 1 root root     3964 Dec  4 16:24 CI006661.pdbqt\n",
            "-rw-r--r-- 1 root root     6193 Dec  4 16:23 CI006661.sdf\n",
            "-rw-r--r-- 1 root root    95520 Dec  4 16:36 CI006661.xml\n",
            "-rw-r--r-- 1 root root   307692 Dec  4 16:37 compound11.dlg\n",
            "-rw-r--r-- 1 root root     4609 Dec  4 16:24 compound11.pdbqt\n",
            "-rw-r--r-- 1 root root     7687 Dec  4 16:23 compound11.sdf\n",
            "-rw-r--r-- 1 root root   100188 Dec  4 16:37 compound11.xml\n",
            "-rw-r--r-- 1 root root   288670 Dec  4 16:38 compound12.dlg\n",
            "-rw-r--r-- 1 root root     4175 Dec  4 16:24 compound12.pdbqt\n",
            "-rw-r--r-- 1 root root     7021 Dec  4 16:23 compound12.sdf\n",
            "-rw-r--r-- 1 root root    94801 Dec  4 16:38 compound12.xml\n",
            "-rw-r--r-- 1 root root   265867 Dec  4 16:38 compound42.dlg\n",
            "-rw-r--r-- 1 root root     3811 Dec  4 16:24 compound42.pdbqt\n",
            "-rw-r--r-- 1 root root     6009 Dec  4 16:23 compound42.sdf\n",
            "-rw-r--r-- 1 root root    84432 Dec  4 16:38 compound42.xml\n",
            "-rw-r--r-- 1 root root   322931 Dec  4 16:39 compound7.dlg\n",
            "-rw-r--r-- 1 root root     5015 Dec  4 16:24 compound7.pdbqt\n",
            "-rw-r--r-- 1 root root     8331 Dec  4 16:23 compound7.sdf\n",
            "-rw-r--r-- 1 root root    96053 Dec  4 16:39 compound7.xml\n",
            "-rw-r--r-- 1 root root    20651 Dec  4 16:10 condacolab_install.log\n",
            "drwxr-xr-x 2 root root     4096 Dec  4 16:48 covalentdock\n",
            "-rw-r--r-- 1 root root 11919360 Dec  4 16:49 covalentdock.tar\n",
            "-rw-r--r-- 1 root root     4345 Dec  4 16:23 database.csv\n",
            "-rw-r--r-- 1 root root   263664 Dec  4 16:39 MI23.dlg\n",
            "-rw-r--r-- 1 root root     3521 Dec  4 16:24 MI23.pdbqt\n",
            "-rw-r--r-- 1 root root     5847 Dec  4 16:23 MI23.sdf\n",
            "-rw-r--r-- 1 root root    84506 Dec  4 16:39 MI23.xml\n",
            "-rw-r--r-- 1 root root   267926 Dec  4 16:40 MI30.dlg\n",
            "-rw-r--r-- 1 root root     3523 Dec  4 16:24 MI30.pdbqt\n",
            "-rw-r--r-- 1 root root     5847 Dec  4 16:23 MI30.sdf\n",
            "-rw-r--r-- 1 root root    82950 Dec  4 16:40 MI30.xml\n",
            "-rw-r--r-- 1 root root   282819 Dec  4 16:41 MPI3.dlg\n",
            "-rw-r--r-- 1 root root     4118 Dec  4 16:24 MPI3.pdbqt\n",
            "-rw-r--r-- 1 root root     6907 Dec  4 16:23 MPI3.sdf\n",
            "-rw-r--r-- 1 root root    91964 Dec  4 16:41 MPI3.xml\n",
            "-rw-r--r-- 1 root root   307020 Dec  4 16:42 MPI8.dlg\n",
            "-rw-r--r-- 1 root root     4380 Dec  4 16:24 MPI8.pdbqt\n",
            "-rw-r--r-- 1 root root     7573 Dec  4 16:23 MPI8.sdf\n",
            "-rw-r--r-- 1 root root    94435 Dec  4 16:42 MPI8.xml\n",
            "-rw-r--r-- 1 root root   272653 Dec  4 16:42 Nirmatrelvir.dlg\n",
            "-rw-r--r-- 1 root root     3832 Dec  4 16:24 Nirmatrelvir.pdbqt\n",
            "-rw-r--r-- 1 root root     6285 Dec  4 16:23 Nirmatrelvir.sdf\n",
            "-rw-r--r-- 1 root root    89021 Dec  4 16:42 Nirmatrelvir.xml\n",
            "-rw-r--r-- 1 root root   298422 Dec  4 16:43 P0C6X7.dlg\n",
            "-rw-r--r-- 1 root root     4655 Dec  4 16:24 P0C6X7.pdbqt\n",
            "-rw-r--r-- 1 root root     7345 Dec  4 16:23 P0C6X7.sdf\n",
            "-rw-r--r-- 1 root root    95496 Dec  4 16:43 P0C6X7.xml\n",
            "-rw-r--r-- 1 root root     3314 Dec  4 16:23 pdbqt.sh\n",
            "-rw-r--r-- 1 root root   271039 Dec  4 16:44 PF-00835231.dlg\n",
            "-rw-r--r-- 1 root root     3964 Dec  4 16:24 PF-00835231.pdbqt\n",
            "-rw-r--r-- 1 root root     6193 Dec  4 16:23 PF-00835231.sdf\n",
            "-rw-r--r-- 1 root root    85342 Dec  4 16:44 PF-00835231.xml\n",
            "drwxr-xr-x 3 root root     4096 Dec  4 16:15 reactivedock\n",
            "-rw-r--r-- 1 root root   228776 Dec  4 16:44 receptor_flex.dlg\n",
            "-rw-r--r-- 1 root root     2408 Dec  4 16:16 receptor_flex.pdbqt\n",
            "-rw-r--r-- 1 root root    64493 Dec  4 16:44 receptor_flex.xml\n",
            "-rw-r--r-- 1 root root     8755 Dec  4 16:16 receptor.reactive_config\n",
            "-rw-r--r-- 1 root root  8059241 Dec  4 16:23 receptor_rigid.A.map\n",
            "-rw-r--r-- 1 root root  8043758 Dec  4 16:23 receptor_rigid.B.map\n",
            "-rw-r--r-- 1 root root  8255811 Dec  4 16:23 receptor_rigid.Br.map\n",
            "-rw-r--r-- 1 root root  8255811 Dec  4 16:23 receptor_rigid.BR.map\n",
            "-rw-r--r-- 1 root root  8160700 Dec  4 16:23 receptor_rigid.Cl.map\n",
            "-rw-r--r-- 1 root root  8160700 Dec  4 16:23 receptor_rigid.CL.map\n",
            "-rw-r--r-- 1 root root  8075320 Dec  4 16:23 receptor_rigid.C.map\n",
            "-rw-r--r-- 1 root root  6575601 Dec  4 16:23 receptor_rigid.d.map\n",
            "-rw-r--r-- 1 root root  8351334 Dec  4 16:23 receptor_rigid.e.map\n",
            "-rw-r--r-- 1 root root  7803214 Dec  4 16:23 receptor_rigid.F.map\n",
            "-rw-r--r-- 1 root root      783 Dec  4 16:16 receptor_rigid.gpf\n",
            "-rw-r--r-- 1 root root      915 Dec  4 16:16 receptor_rigid.gpf.pdb\n",
            "-rw-r--r-- 1 root root  7243653 Dec  4 16:23 receptor_rigid.HD.map\n",
            "-rw-r--r-- 1 root root  8384725 Dec  4 16:23 receptor_rigid.I.map\n",
            "-rw-r--r-- 1 root root     2982 Dec  4 16:22 receptor_rigid.maps.fld\n",
            "-rw-r--r-- 1 root root       42 Dec  4 16:22 receptor_rigid.maps.xyz\n",
            "-rw-r--r-- 1 root root  7977321 Dec  4 16:23 receptor_rigid.NA.map\n",
            "-rw-r--r-- 1 root root  7973658 Dec  4 16:23 receptor_rigid.N.map\n",
            "-rw-r--r-- 1 root root  7952462 Dec  4 16:23 receptor_rigid.OA.map\n",
            "-rw-r--r-- 1 root root   228640 Dec  4 16:16 receptor_rigid.pdbqt\n",
            "-rw-r--r-- 1 root root  8148742 Dec  4 16:23 receptor_rigid.P.map\n",
            "-rw-r--r-- 1 root root  8128529 Dec  4 16:23 receptor_rigid.SA.map\n",
            "-rw-r--r-- 1 root root  8130531 Dec  4 16:23 receptor_rigid.Si.map\n",
            "-rw-r--r-- 1 root root  8117346 Dec  4 16:23 receptor_rigid.S.map\n",
            "-rw-r--r-- 1 root root   386857 Dec  4 16:16 rec.pdb\n",
            "-rw-r--r-- 1 root root   377896 Dec  4 16:16 rec_prepared_amber.pdbqt\n",
            "-rw-r--r-- 1 root root   377896 Dec  4 16:16 rec_prepared.pdb\n",
            "drwxr-xr-x 1 root root     4096 Nov 30 14:27 sample_data\n",
            "-rw-r--r-- 1 root root   284518 Dec  4 16:44 UWAJ246.dlg\n",
            "-rw-r--r-- 1 root root     3995 Dec  4 16:24 UWAJ246.pdbqt\n",
            "-rw-r--r-- 1 root root     6469 Dec  4 16:23 UWAJ246.sdf\n",
            "-rw-r--r-- 1 root root    91472 Dec  4 16:44 UWAJ246.xml\n",
            "drwxr-xr-x 9 root root     4096 Dec  4 16:15 waterkit\n",
            "mkdir: cannot create directory ‘covalentdock’: File exists\n",
            "covalentdock/\n",
            "covalentdock/Boceprevir.xml\n",
            "covalentdock/compound11.dlg\n",
            "covalentdock/CI006629.xml\n",
            "covalentdock/MI23.dlg\n",
            "covalentdock/CI006628.xml\n",
            "covalentdock/MPI8.pdbqt\n",
            "covalentdock/compound42.dlg\n",
            "covalentdock/MI23.xml\n",
            "covalentdock/compound7.xml\n",
            "covalentdock/CI006630.sdf\n",
            "covalentdock/CI006632.xml\n",
            "covalentdock/CI006659.dlg\n",
            "covalentdock/CI006659.xml\n",
            "covalentdock/compound11.pdbqt\n",
            "covalentdock/MI30.sdf\n",
            "covalentdock/calpain_inhibitors_I.pdbqt\n",
            "covalentdock/MPI8.sdf\n",
            "covalentdock/CI006630.pdbqt\n",
            "covalentdock/CI006657.xml\n",
            "covalentdock/compound7.sdf\n",
            "covalentdock/CI006659.sdf\n",
            "covalentdock/CI006653.pdbqt\n",
            "covalentdock/PF-00835231.sdf\n",
            "covalentdock/Boceprevir.pdbqt\n",
            "covalentdock/compound42.sdf\n",
            "covalentdock/calpain_inhibitors_I.dlg\n",
            "covalentdock/CI006660.sdf\n",
            "covalentdock/MI23.sdf\n",
            "covalentdock/MPI8.xml\n",
            "covalentdock/CI006655.pdbqt\n",
            "covalentdock/CI006655.xml\n",
            "covalentdock/compound42.pdbqt\n",
            "covalentdock/CI006653.dlg\n",
            "covalentdock/UWAJ246.pdbqt\n",
            "covalentdock/CI006630.dlg\n",
            "covalentdock/UWAJ246.xml\n",
            "covalentdock/receptor_flex.pdbqt\n",
            "covalentdock/CI006656.dlg\n",
            "covalentdock/UWAJ246.dlg\n",
            "covalentdock/CI006653.xml\n",
            "covalentdock/receptor_flex.xml\n",
            "covalentdock/MPI8.dlg\n",
            "covalentdock/compound7.pdbqt\n",
            "covalentdock/calpain_inhibitors_I.sdf\n",
            "covalentdock/CI006628.dlg\n",
            "covalentdock/compound11.sdf\n",
            "covalentdock/Calpain_Inhibitor_XII.pdbqt\n",
            "covalentdock/PF-00835231.xml\n",
            "covalentdock/CI006629.sdf\n",
            "covalentdock/MI23.pdbqt\n",
            "covalentdock/CI006656.pdbqt\n",
            "covalentdock/P0C6X7.dlg\n",
            "covalentdock/MPI3.dlg\n",
            "covalentdock/CI006634.pdbqt\n",
            "covalentdock/CI006660.dlg\n",
            "covalentdock/CI006629.dlg\n",
            "covalentdock/compound12.pdbqt\n",
            "covalentdock/rec_prepared_amber.pdbqt\n",
            "covalentdock/CI006634.dlg\n",
            "covalentdock/CI006632.dlg\n",
            "covalentdock/CI006659.pdbqt\n",
            "covalentdock/PF-00835231.pdbqt\n",
            "covalentdock/CI006634.xml\n",
            "covalentdock/MI30.xml\n",
            "covalentdock/CI006657.sdf\n",
            "covalentdock/UWAJ246.sdf\n",
            "covalentdock/receptor_flex.dlg\n",
            "covalentdock/CI006660.pdbqt\n",
            "covalentdock/MI30.pdbqt\n",
            "covalentdock/Calpain_Inhibitor_XII.dlg\n",
            "covalentdock/CI006661.sdf\n",
            "covalentdock/compound12.dlg\n",
            "covalentdock/CI006651.pdbqt\n",
            "covalentdock/CI006655.dlg\n",
            "covalentdock/CI006634.sdf\n",
            "covalentdock/P0C6X7.sdf\n",
            "covalentdock/Nirmatrelvir.pdbqt\n",
            "covalentdock/CI006630.xml\n",
            "covalentdock/CI006651.xml\n",
            "covalentdock/CI006632.sdf\n",
            "covalentdock/Calpain_Inhibitor_XII.xml\n",
            "covalentdock/CI006661.pdbqt\n",
            "covalentdock/CI006656.sdf\n",
            "covalentdock/Nirmatrelvir.dlg\n",
            "covalentdock/CI006657.dlg\n",
            "covalentdock/MI30.dlg\n",
            "covalentdock/CI006653.sdf\n",
            "covalentdock/PF-00835231.dlg\n",
            "covalentdock/compound42.xml\n",
            "covalentdock/CI006655.sdf\n",
            "covalentdock/P0C6X7.pdbqt\n",
            "covalentdock/CI006656.xml\n",
            "covalentdock/CI006651.dlg\n",
            "covalentdock/P0C6X7.xml\n",
            "covalentdock/CI006660.xml\n",
            "covalentdock/Boceprevir.dlg\n",
            "covalentdock/CI006661.xml\n",
            "covalentdock/CI006629.pdbqt\n",
            "covalentdock/compound12.xml\n",
            "covalentdock/CI006628.pdbqt\n",
            "covalentdock/Calpain_Inhibitor_XII.sdf\n",
            "covalentdock/compound7.dlg\n",
            "covalentdock/CI006661.dlg\n",
            "covalentdock/CI006628.sdf\n",
            "covalentdock/receptor_rigid.pdbqt\n",
            "covalentdock/compound11.xml\n",
            "covalentdock/CI006632.pdbqt\n",
            "covalentdock/MPI3.xml\n",
            "covalentdock/MPI3.pdbqt\n",
            "covalentdock/CI006657.pdbqt\n",
            "covalentdock/Nirmatrelvir.xml\n",
            "covalentdock/CI006651.sdf\n",
            "covalentdock/Boceprevir.sdf\n",
            "covalentdock/calpain_inhibitors_I.xml\n",
            "covalentdock/compound12.sdf\n",
            "covalentdock/Nirmatrelvir.sdf\n",
            "covalentdock/MPI3.sdf\n"
          ]
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "\n",
              "    async function download(id, filename, size) {\n",
              "      if (!google.colab.kernel.accessAllowed) {\n",
              "        return;\n",
              "      }\n",
              "      const div = document.createElement('div');\n",
              "      const label = document.createElement('label');\n",
              "      label.textContent = `Downloading \"${filename}\": `;\n",
              "      div.appendChild(label);\n",
              "      const progress = document.createElement('progress');\n",
              "      progress.max = size;\n",
              "      div.appendChild(progress);\n",
              "      document.body.appendChild(div);\n",
              "\n",
              "      const buffers = [];\n",
              "      let downloaded = 0;\n",
              "\n",
              "      const channel = await google.colab.kernel.comms.open(id);\n",
              "      // Send a message to notify the kernel that we're ready.\n",
              "      channel.send({})\n",
              "\n",
              "      for await (const message of channel.messages) {\n",
              "        // Send a message to notify the kernel that we're ready.\n",
              "        channel.send({})\n",
              "        if (message.buffers) {\n",
              "          for (const buffer of message.buffers) {\n",
              "            buffers.push(buffer);\n",
              "            downloaded += buffer.byteLength;\n",
              "            progress.value = downloaded;\n",
              "          }\n",
              "        }\n",
              "      }\n",
              "      const blob = new Blob(buffers, {type: 'application/binary'});\n",
              "      const a = document.createElement('a');\n",
              "      a.href = window.URL.createObjectURL(blob);\n",
              "      a.download = filename;\n",
              "      div.appendChild(a);\n",
              "      a.click();\n",
              "      div.remove();\n",
              "    }\n",
              "  "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "download(\"download_66d37e64-f800-44ad-b735-90b25f3d2716\", \"covalentdock.tar\", 11919360)"
            ]
          },
          "metadata": {}
        }
      ],
      "source": [
        "!ls -l\n",
        "!mkdir covalentdock\n",
        "!cp *.dlg covalentdock/\n",
        "!cp *.pdbqt covalentdock/\n",
        "!cp *.xml covalentdock/\n",
        "!cp *.sdf covalentdock/\n",
        "!tar cvf covalentdock.tar covalentdock/\n",
        "\n",
        "from google.colab import files\n",
        "files.download('covalentdock.tar')"
      ]
    }
  ],
  "metadata": {
    "colab": {
      "provenance": [],
      "gpuType": "T4",
      "include_colab_link": true
    },
    "kernelspec": {
      "display_name": "Python 3",
      "name": "python3"
    },
    "accelerator": "GPU"
  },
  "nbformat": 4,
  "nbformat_minor": 0
}