AutoDock_Vina_Binding.ipynb

{
  "nbformat": 4,
  "nbformat_minor": 0,
  "metadata": {
    "colab": {
      "provenance": [],
      "machine_shape": "hm"
    },
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3"
    },
    "accelerator": "TPU"
  },
  "cells": [
    {
      "cell_type": "code",
      "metadata": {
        "id": "mvJWbOYAuR_i",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "6b3c606d-bce0-4d4e-c5fd-3a14233768b0"
      },
      "source": [
        "%%bash\n",
        "wget https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz\n",
        "tar xzvf autodock_vina_1_1_2_linux_x86.tgz"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "autodock_vina_1_1_2_linux_x86/\n",
            "autodock_vina_1_1_2_linux_x86/LICENSE\n",
            "autodock_vina_1_1_2_linux_x86/bin/\n",
            "autodock_vina_1_1_2_linux_x86/bin/vina\n",
            "autodock_vina_1_1_2_linux_x86/bin/vina_split\n"
          ]
        },
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "--2022-11-10 22:35:39--  https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz\n",
            "Resolving vina.scripps.edu (vina.scripps.edu)... 192.26.252.19\n",
            "Connecting to vina.scripps.edu (vina.scripps.edu)|192.26.252.19|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 1238242 (1.2M) [application/x-gzip]\n",
            "Saving to: ‘autodock_vina_1_1_2_linux_x86.tgz.1’\n",
            "\n",
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            "  1200K .........                                             100%  191M=0.3s\n",
            "\n",
            "2022-11-10 22:35:39 (3.50 MB/s) - ‘autodock_vina_1_1_2_linux_x86.tgz.1’ saved [1238242/1238242]\n",
            "\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "tW-sB9fNwn63"
      },
      "source": [
        "alias vina /content/autodock_vina_1_1_2_linux_x86/bin/vina"
      ],
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "iIakBuGZ5Czu",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "479274fc-e667-4101-a60d-6d17c1cc4bbf"
      },
      "source": [
        "!wget https://static-bcrf.biochem.wisc.edu/tutorials/autodock/protein.pdbqt_.txt"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2022-11-10 22:35:41--  https://static-bcrf.biochem.wisc.edu/tutorials/autodock/protein.pdbqt_.txt\n",
            "Resolving static-bcrf.biochem.wisc.edu (static-bcrf.biochem.wisc.edu)... 128.104.80.63\n",
            "Connecting to static-bcrf.biochem.wisc.edu (static-bcrf.biochem.wisc.edu)|128.104.80.63|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 216232 (211K) [text/plain]\n",
            "Saving to: ‘protein.pdbqt_.txt.1’\n",
            "\n",
            "protein.pdbqt_.txt. 100%[===================>] 211.16K  --.-KB/s    in 0.1s    \n",
            "\n",
            "2022-11-10 22:35:42 (2.07 MB/s) - ‘protein.pdbqt_.txt.1’ saved [216232/216232]\n",
            "\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "qw76Qsa4-6sB",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "32838b25-d174-4339-cbff-33820fbe28b2"
      },
      "source": [
        "!wget  https://static-bcrf.biochem.wisc.edu/tutorials/autodock/ligand.pdbqt_.txt"
      ],
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--2022-11-10 22:35:46--  https://static-bcrf.biochem.wisc.edu/tutorials/autodock/ligand.pdbqt_.txt\n",
            "Resolving static-bcrf.biochem.wisc.edu (static-bcrf.biochem.wisc.edu)... 128.104.80.63\n",
            "Connecting to static-bcrf.biochem.wisc.edu (static-bcrf.biochem.wisc.edu)|128.104.80.63|:443... connected.\n",
            "HTTP request sent, awaiting response... 200 OK\n",
            "Length: 3878 (3.8K) [text/plain]\n",
            "Saving to: ‘ligand.pdbqt_.txt.1’\n",
            "\n",
            "\rligand.pdbqt_.txt.1   0%[                    ]       0  --.-KB/s               \rligand.pdbqt_.txt.1 100%[===================>]   3.79K  --.-KB/s    in 0s      \n",
            "\n",
            "2022-11-10 22:35:46 (249 MB/s) - ‘ligand.pdbqt_.txt.1’ saved [3878/3878]\n",
            "\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "pip install rdkit"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "GEu0rno574Ff",
        "outputId": "13dfa7d2-75c8-48e7-ac96-e4d6b501d1b7"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n",
            "Collecting rdkit\n",
            "  Downloading rdkit-2022.9.1-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (29.5 MB)\n",
            "\u001b[K     |████████████████████████████████| 29.5 MB 1.1 MB/s \n",
            "\u001b[?25hRequirement already satisfied: Pillow in /usr/local/lib/python3.7/dist-packages (from rdkit) (7.1.2)\n",
            "Requirement already satisfied: numpy in /usr/local/lib/python3.7/dist-packages (from rdkit) (1.21.6)\n",
            "Installing collected packages: rdkit\n",
            "Successfully installed rdkit-2022.9.1\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#NOT WRITTEN BY SELF - Sourced from official RDKit Tutorials\n",
        "import sys\n",
        "import argparse\n",
        "import pandas as pd\n",
        "from rdkit import Chem, RDLogger\n",
        "import rdkit.Chem.PropertyMol\n",
        "import os\n",
        "\n",
        "RDLogger.DisableLog('rdApp.*')\n",
        "\n",
        "\n",
        "def convert_smi_to_mol(smi_list):\n",
        "    # convert our smiles to mols\n",
        "    smiles = pd.read_csv(smi_list, header=None)\n",
        "    mol_list = []\n",
        "    for i in range(smiles.shape[0]):\n",
        "        smi = smiles[0][i]\n",
        "        mol = Chem.MolFromSmiles(smi)\n",
        "        if mol is not None:\n",
        "          mol_list.append(mol)\n",
        "    return mol_list\n",
        "\n",
        "\n",
        "def mol_props(mols, ext):\n",
        "    # add the name property to each mol and create a pandas dataframe associating the names to the smiles\n",
        "    i = 1\n",
        "    mols_to_export, smile_export = [], []\n",
        "    for mol in mols:\n",
        "        name = str(ext) + '-' + str(i)\n",
        "        pm = Chem.PropertyMol.PropertyMol(mol)\n",
        "        pm.SetProp('Name', name)\n",
        "        mols_to_export.append(pm)\n",
        "\n",
        "        mol_dict = {}\n",
        "        mol_dict['Name'] = name\n",
        "        smile = Chem.MolToSmiles(mol)\n",
        "        mol_dict['SMILE'] = smile\n",
        "        smile_export.append(mol_dict)\n",
        "        i += 1\n",
        "\n",
        "    df = pd.DataFrame(smile_export)\n",
        "    return df, mols_to_export\n",
        "\n",
        "\n",
        "def write_sdf(mols, output):\n",
        "    # convert our mols to .sdf files\n",
        "    sdf_dir = '{0}/'.format(output)\n",
        "    os.mkdir(sdf_dir)\n",
        "    for m in mols:\n",
        "        pm = Chem.PropertyMol.PropertyMol(m)\n",
        "        name = pm.GetProp('Name')\n",
        "        w = Chem.SDWriter(str(sdf_dir) + str(name) + '.sdf')\n",
        "        w.write(m)\n",
        "\n",
        "\n",
        "def smi_to_sdf(smi_list, ext, df_name, output):\n",
        "    # convert smiles to mols\n",
        "    mols = convert_smi_to_mol(smi_list)\n",
        "\n",
        "    # add the name property to mols\n",
        "    smiles_df, mol_list = mol_props(mols, str(ext))\n",
        "\n",
        "    # save the name-smile dataframe to excel\n",
        "    smiles_df.to_excel(str(df_name) + '.xlsx')\n",
        "\n",
        "    # create the .sdf files fromm our mols\n",
        "    write_sdf(mol_list, output)\n",
        "    print('Done creating SDF files')"
      ],
      "metadata": {
        "id": "gRAdtwUCfUsG"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#smi_to_sdf(\"/content/generated_smiles_nextgen_PDGFRAGen1.csv\", \"Gen1\", \"Gen1 Ligands\", \"format\")"
      ],
      "metadata": {
        "id": "7or5FsF68GqI"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "#!zip -r /content/gen1_ligands.zip /content/gen1_ligands-sdf"
      ],
      "metadata": {
        "id": "4EApUJDEBocc"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "# from google.colab import files\n",
        "# files.download(\"/content/file.zip\")"
      ],
      "metadata": {
        "id": "3qO1ozp3Bnod"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "pip install openbabel"
      ],
      "metadata": {
        "id": "w_dTjUhc2UGJ",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "275d802d-b7aa-41d0-c3ff-683a3936cc6d"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n",
            "Collecting openbabel\n",
            "  Downloading openbabel-3.1.1.1.tar.gz (82 kB)\n",
            "\u001b[K     |████████████████████████████████| 82 kB 1.1 MB/s \n",
            "\u001b[?25hBuilding wheels for collected packages: openbabel\n",
            "  Building wheel for openbabel (setup.py) ... \u001b[?25lerror\n",
            "\u001b[31m  ERROR: Failed building wheel for openbabel\u001b[0m\n",
            "\u001b[?25h  Running setup.py clean for openbabel\n",
            "Failed to build openbabel\n",
            "Installing collected packages: openbabel\n",
            "    Running setup.py install for openbabel ... \u001b[?25l\u001b[?25herror\n",
            "\u001b[31mERROR: Command errored out with exit status 1: /usr/bin/python3 -u -c 'import io, os, sys, setuptools, tokenize; sys.argv[0] = '\"'\"'/tmp/pip-install-7mth34us/openbabel_35bf1d27a51243a1bfd9931a2f7ceb39/setup.py'\"'\"'; __file__='\"'\"'/tmp/pip-install-7mth34us/openbabel_35bf1d27a51243a1bfd9931a2f7ceb39/setup.py'\"'\"';f = getattr(tokenize, '\"'\"'open'\"'\"', open)(__file__) if os.path.exists(__file__) else io.StringIO('\"'\"'from setuptools import setup; setup()'\"'\"');code = f.read().replace('\"'\"'\\r\\n'\"'\"', '\"'\"'\\n'\"'\"');f.close();exec(compile(code, __file__, '\"'\"'exec'\"'\"'))' install --record /tmp/pip-record-t79gz637/install-record.txt --single-version-externally-managed --compile --install-headers /usr/local/include/python3.7/openbabel Check the logs for full command output.\u001b[0m\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!unzip /content/gen1_ligands.zip"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "dR8xI96H3PdQ",
        "outputId": "8d889d3f-87ed-47a8-ae41-5cafc9532e95"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  /content/gen1_ligands.zip\n",
            "   creating: content/gen1_ligands-sdf/\n",
            "  inflating: content/gen1_ligands-sdf/Gen1-4.sdf  \n",
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            "  inflating: content/gen1_ligands-sdf/Gen1-138.sdf  \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#NOT WRITTEN BY SELF - Sourced from official Babel tutorials\n",
        "import os\n",
        "import sys\n",
        "import babel\n",
        "\n",
        "def sdf_to_pdbqt():\n",
        "    os.chdir(\"/content/content/gen1_ligands-sdf\")\n",
        "    #with open(os.path.join(\"/content/content/all_folder\", filename), 'r') as f: # open in readonly mode\n",
        "    # batch converts the .sdf files to .pdb files and adds hydrogens then\n",
        "    # converts the .pdb files to .pdbqt files while preserving the hydrogens\n",
        "    # finally, removes the interim files\n",
        "    os.system('obabel -isdf /content/content/gen1_ligands-sdf/*.sdf -opdb /content/content/gen1_ligands-sdf/*.pdb  -h')\n",
        "    os.system('obabel -ipdb /content/content/gen1_ligands-sdf/*.pdb -opdbqt /content/content/gen1_ligands-sdf/*.pdbqt -xh -m')\n",
        "    print('Ligand Conversions Complete!')"
      ],
      "metadata": {
        "id": "C5Foi5h22PAn"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "sdf_to_pdbqt()"
      ],
      "metadata": {
        "id": "2x4VJX182hWT",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "cc6959bd-b0d0-4feb-a63b-b08d4711081d"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Ligand Conversions Complete!\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!unzip /content/gen1_ligands_pdbqt.zip"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "6M2Be803EjlM",
        "outputId": "a9f75fb7-e13a-46a0-b942-ef5730f20078"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  /content/gen1_ligands_pdbqt.zip\n",
            "  inflating: gen1_ligands_pdbqt/Gen1-1.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-10.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-100.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-101.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-102.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-103.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-104.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-105.pdbqt  \n",
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            "  inflating: gen1_ligands_pdbqt/Gen1-72.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-73.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-74.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-75.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-76.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-77.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-78.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-79.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-8.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-80.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-81.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-82.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-83.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-84.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-85.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-86.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-87.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-88.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-89.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-9.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-90.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-91.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-92.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-93.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-94.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-95.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-96.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-97.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-98.pdbqt  \n",
            "  inflating: gen1_ligands_pdbqt/Gen1-99.pdbqt  \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "pip install vina"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "vJykASMjH9hA",
        "outputId": "7dc845f6-8e23-49b4-b085-9bdcb17fa9d4"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n",
            "Collecting vina\n",
            "  Downloading vina-1.2.3-cp37-cp37m-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (7.0 MB)\n",
            "\u001b[K     |████████████████████████████████| 7.0 MB 5.1 MB/s \n",
            "\u001b[?25hRequirement already satisfied: numpy>=1.18 in /usr/local/lib/python3.7/dist-packages (from vina) (1.21.6)\n",
            "Installing collected packages: vina\n",
            "Successfully installed vina-1.2.3\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "#library\n",
        "from vina import Vina\n",
        "import os\n",
        "v= Vina(sf_name = 'vina')\n",
        "v.set_receptor('/content/protein.pdbqt')\n",
        "v.compute_vina_maps(center=[-2.27, -10.88, 24.23], box_size=[30, 30, 30])"
      ],
      "metadata": {
        "id": "ZaX4TOxGEQLd"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "os.chdir('/content')"
      ],
      "metadata": {
        "id": "mpkFnnL5PSlH"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "%%bash\n",
        "cat > conf.txt <<EOF\n",
        "\n",
        "EOF"
      ],
      "metadata": {
        "id": "k-f3YLOLOh1r"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "for i in range(1,311):\n",
        "  conf = open(\"/content/conf.txt\", \"w\")\n",
        "  info = \"\"\"\n",
        "  receptor = /content/protein.pdbqt\n",
        "  ligand = /content/gen1_ligands_pdbqt/Gen1-{}.pdbqt\n",
        "\n",
        "  out = /content/all_folder/all{}.pdbqt\n",
        "\n",
        "  center_x = -2.27\n",
        "  center_y = -11\n",
        "  center_z = 24\n",
        "\n",
        "  size_x = 30\n",
        "  size_y = 30\n",
        "  size_z = 30\n",
        "\"\"\".format(str(i),str(i))\n",
        "  conf.write(info)\n",
        "  conf.close()\n",
        "  myFile = open(\"/content/conf.txt\", \"r\")\n",
        "\n",
        "  print(myFile.read())\n",
        "  %vina --config conf.txt --log log.txt --exhaustiveness 32\n",
        ""
      ],
      "metadata": {
        "id": "_X3JYrAGRAVZ",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "62c4c840-43af-4850-ae0d-39d73c6d03bc"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;30;43mStreaming output truncated to the last 5000 lines.\u001b[0m\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1381137956\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.4      0.000      0.000\n",
            "   2         -8.4      3.089      4.483\n",
            "   3         -8.2      3.239      8.329\n",
            "   4         -8.2      3.111      4.380\n",
            "   5         -8.2      2.764      4.129\n",
            "   6         -8.2      3.269      7.628\n",
            "   7         -8.1      2.965      4.690\n",
            "   8         -8.0      2.710      3.604\n",
            "   9         -8.0      3.320      7.459\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-210.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all210.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 64 in file \"/content/gen1_ligands_pdbqt/Gen1-210.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-211.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all211.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1625969158\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.3      0.000      0.000\n",
            "   2         -7.5      1.449      1.631\n",
            "   3         -7.4      3.597      7.498\n",
            "   4         -7.3      4.825      6.886\n",
            "   5         -7.0      2.559      5.825\n",
            "   6         -7.0      3.604      5.337\n",
            "   7         -6.8      2.618      4.106\n",
            "   8         -6.8      2.377      3.260\n",
            "   9         -6.8      3.466      6.984\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-212.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all212.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1330042089\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -12.0      0.000      0.000\n",
            "   2        -11.6      2.868     11.237\n",
            "   3        -11.3      2.495     11.149\n",
            "   4        -11.2      1.768      2.395\n",
            "   5        -11.0      3.156     10.585\n",
            "   6        -10.9      2.613     11.011\n",
            "   7        -10.8     19.417     23.269\n",
            "   8        -10.8      4.563     10.677\n",
            "   9        -10.5      2.080      2.813\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-213.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all213.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 9044650\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.4      0.000      0.000\n",
            "   2        -10.0      1.427      1.902\n",
            "   3         -9.9      2.322      4.369\n",
            "   4         -9.0      2.661      4.438\n",
            "   5         -8.4     17.734     22.862\n",
            "   6         -8.3      2.146      2.677\n",
            "   7         -8.1      3.496     10.022\n",
            "   8         -8.1      2.370      3.292\n",
            "   9         -7.8      2.918      9.970\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-214.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all214.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1348093774\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.3      0.000      0.000\n",
            "   2         -9.1      1.657      2.643\n",
            "   3         -9.1      2.351      5.326\n",
            "   4         -9.0      3.221      6.389\n",
            "   5         -9.0      2.656      8.452\n",
            "   6         -9.0      3.561      6.871\n",
            "   7         -8.9      3.032      9.134\n",
            "   8         -8.9      3.418      9.551\n",
            "   9         -8.7      2.496      5.169\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-215.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all215.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1607700769\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.5      0.000      0.000\n",
            "   2         -9.2      2.588      4.541\n",
            "   3         -9.1      3.382      9.712\n",
            "   4         -9.0      2.455      3.714\n",
            "   5         -9.0      3.354      9.167\n",
            "   6         -8.9      1.480      2.237\n",
            "   7         -8.9      3.294      9.451\n",
            "   8         -8.9      3.453      8.846\n",
            "   9         -8.9      2.547      5.258\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-216.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all216.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -267698019\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.5      0.000      0.000\n",
            "   2         -8.2      1.436      1.670\n",
            "   3         -8.1      2.419      4.266\n",
            "   4         -8.0      2.657      5.002\n",
            "   5         -7.9      2.537      3.908\n",
            "   6         -7.7      3.299      5.098\n",
            "   7         -7.7      2.127      3.693\n",
            "   8         -7.5      1.738      2.212\n",
            "   9         -7.1      3.470      5.417\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-217.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all217.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 44 in file \"/content/gen1_ligands_pdbqt/Gen1-217.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-218.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all218.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1555747306\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -11.6      0.000      0.000\n",
            "   2        -10.2      1.989      3.045\n",
            "   3         -9.5     19.181     22.638\n",
            "   4         -9.3     19.521     23.382\n",
            "   5         -9.1     19.420     23.287\n",
            "   6         -8.9     20.347     24.278\n",
            "   7         -8.9     18.605     22.580\n",
            "   8         -8.7     20.377     24.315\n",
            "   9         -8.6     20.602     24.457\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-219.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all219.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -217004672\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.5      0.000      0.000\n",
            "   2         -8.5      3.515      4.371\n",
            "   3         -8.3     22.576     25.685\n",
            "   4         -7.9     19.830     23.834\n",
            "   5         -7.9     18.133     21.453\n",
            "   6         -7.9     20.025     23.855\n",
            "   7         -7.9     16.808     20.956\n",
            "   8         -7.8     19.634     24.016\n",
            "   9         -7.8     19.202     23.231\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-220.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all220.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1121805708\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.6      0.000      0.000\n",
            "   2         -8.5      1.171      1.760\n",
            "   3         -8.5      2.159      3.030\n",
            "   4         -8.2      1.319      1.537\n",
            "   5         -8.1      3.076      4.653\n",
            "   6         -8.0      3.297      4.717\n",
            "   7         -7.9      5.250      9.151\n",
            "   8         -7.9      5.237      9.447\n",
            "   9         -7.5      5.371      9.179\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-221.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all221.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1834319396\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.8      0.000      0.000\n",
            "   2         -9.4      1.692      5.861\n",
            "   3         -9.4      5.183     10.577\n",
            "   4         -9.4      1.070      1.983\n",
            "   5         -9.1      1.713      5.861\n",
            "   6         -8.9      3.796      7.012\n",
            "   7         -8.8      1.523      1.982\n",
            "   8         -8.8      3.854      6.537\n",
            "   9         -8.8      3.213      7.252\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-222.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all222.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -495528228\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.2      0.000      0.000\n",
            "   2         -9.9      1.694      2.368\n",
            "   3         -9.7     15.006     18.842\n",
            "   4         -9.6     15.149     18.822\n",
            "   5         -9.3     16.107     19.481\n",
            "   6         -9.0     18.650     21.544\n",
            "   7         -9.0     15.932     19.525\n",
            "   8         -8.8     15.970     19.022\n",
            "   9         -8.7     17.597     21.160\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-223.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all223.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 843331904\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.3      0.000      0.000\n",
            "   2         -7.2      2.765      3.614\n",
            "   3         -7.2     20.817     23.367\n",
            "   4         -7.2      2.773      3.480\n",
            "   5         -7.1      2.188      3.007\n",
            "   6         -7.1      1.778      2.500\n",
            "   7         -7.0     18.027     20.598\n",
            "   8         -7.0     18.689     21.432\n",
            "   9         -6.9      3.424      7.355\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-224.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all224.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -2112957324\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.9      0.000      0.000\n",
            "   2         -9.8      1.760      2.110\n",
            "   3         -9.4     19.822     23.792\n",
            "   4         -9.3     18.532     23.364\n",
            "   5         -9.3      2.184      3.323\n",
            "   6         -9.3     20.817     24.328\n",
            "   7         -9.3     19.303     23.727\n",
            "   8         -9.3      2.207     10.768\n",
            "   9         -9.1      2.580     10.764\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-225.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all225.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -773873404\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.4      0.000      0.000\n",
            "   2         -8.3     16.728     20.216\n",
            "   3         -8.1     16.670     20.175\n",
            "   4         -8.0     18.153     21.813\n",
            "   5         -7.9     16.925     21.026\n",
            "   6         -7.7     17.939     21.662\n",
            "   7         -7.7     19.263     22.938\n",
            "   8         -7.7     19.016     22.609\n",
            "   9         -7.2     17.172     20.952\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-226.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all226.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 564972220\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.6      0.000      0.000\n",
            "   2        -10.0      3.771      7.238\n",
            "   3         -9.6     19.013     21.593\n",
            "   4         -9.4      1.073      1.257\n",
            "   5         -9.2      1.821      2.187\n",
            "   6         -9.2      1.855      3.726\n",
            "   7         -9.2     15.090     17.686\n",
            "   8         -9.2      3.871      7.834\n",
            "   9         -9.0      3.883      7.972\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-227.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all227.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 82 in file \"/content/gen1_ligands_pdbqt/Gen1-227.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-228.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all228.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -723318714\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.0      0.000      0.000\n",
            "   2         -7.9      3.919      6.991\n",
            "   3         -7.7      1.204      1.557\n",
            "   4         -7.6      3.723      6.316\n",
            "   5         -7.5      2.248      4.256\n",
            "   6         -7.5      3.044      4.149\n",
            "   7         -7.5      2.528      6.477\n",
            "   8         -7.4     21.583     24.367\n",
            "   9         -7.4      2.131      5.017\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-229.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all229.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 615468070\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.3      0.000      0.000\n",
            "   2         -9.1      2.374      8.455\n",
            "   3         -9.1      2.299      4.223\n",
            "   4         -9.0      2.686      7.933\n",
            "   5         -9.0      1.913      3.994\n",
            "   6         -8.9      1.994      4.011\n",
            "   7         -8.9      2.292      4.320\n",
            "   8         -8.9      2.175      4.515\n",
            "   9         -8.9      2.257      8.226\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-230.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all230.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1954363501\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.3      0.000      0.000\n",
            "   2         -9.1      1.825      4.248\n",
            "   3         -8.7     18.076     21.686\n",
            "   4         -8.5      4.224     10.213\n",
            "   5         -8.5      2.041      2.588\n",
            "   6         -8.5      4.409     10.268\n",
            "   7         -8.5      4.307     10.287\n",
            "   8         -8.4      2.530      3.554\n",
            "   9         -8.4      4.425     10.315\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-231.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all231.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1001828323\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -11.8      0.000      0.000\n",
            "   2        -10.6     26.762     28.531\n",
            "   3        -10.4     26.715     28.707\n",
            "   4        -10.3     26.559     28.913\n",
            "   5        -10.1     26.125     28.229\n",
            "   6        -10.1      2.355      3.193\n",
            "   7        -10.0     14.615     17.356\n",
            "   8         -9.9     27.124     28.813\n",
            "   9         -9.7      2.909      5.585\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-232.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all232.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 60 in file \"/content/gen1_ligands_pdbqt/Gen1-232.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-233.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all233.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 30 in file \"/content/gen1_ligands_pdbqt/Gen1-233.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-234.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all234.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -621745456\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.4      0.000      0.000\n",
            "   2         -8.4      1.720      2.631\n",
            "   3         -8.2      5.055     11.107\n",
            "   4         -7.4     17.987     21.365\n",
            "   5         -7.3      3.055      5.280\n",
            "   6         -7.2      1.836      4.375\n",
            "   7         -7.2      3.145      4.137\n",
            "   8         -7.1      4.257      5.897\n",
            "   9         -7.1      5.598     10.984\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-235.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all235.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 717173320\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.2      0.000      0.000\n",
            "   2        -10.2      4.342     10.574\n",
            "   3         -9.8      2.539      4.999\n",
            "   4         -9.6      2.123      2.570\n",
            "   5         -9.5      3.064      5.458\n",
            "   6         -9.4      4.524      7.682\n",
            "   7         -9.3      5.001      8.268\n",
            "   8         -9.2      3.934      9.833\n",
            "   9         -9.2      3.238      8.865\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-236.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all236.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 2056019112\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.4      0.000      0.000\n",
            "   2         -7.7      1.284      1.637\n",
            "   3         -7.5      2.822      4.680\n",
            "   4         -7.4      2.535      4.387\n",
            "   5         -7.4      4.388      7.071\n",
            "   6         -6.8      3.151      6.163\n",
            "   7         -6.7      2.172      3.036\n",
            "   8         -6.6      3.436      4.764\n",
            "   9         -6.4      3.201      6.320\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-237.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all237.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -900049595\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.5      0.000      0.000\n",
            "   2         -7.3     18.896     21.773\n",
            "   3         -7.3      3.991      8.559\n",
            "   4         -7.2      2.070      3.811\n",
            "   5         -7.2     17.453     20.626\n",
            "   6         -7.1      4.357      8.722\n",
            "   7         -7.1      5.427      9.423\n",
            "   8         -7.0      5.586      9.552\n",
            "   9         -7.0      1.121      1.169\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-238.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all238.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 438863241\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.0      0.000      0.000\n",
            "   2         -9.4      2.982      7.937\n",
            "   3         -9.3     15.731     19.279\n",
            "   4         -9.1      2.826      7.746\n",
            "   5         -9.0     16.456     20.255\n",
            "   6         -9.0      5.575     10.083\n",
            "   7         -8.8      3.725      8.503\n",
            "   8         -8.7      3.581      8.422\n",
            "   9         -8.4     15.364     18.584\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-239.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all239.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1777908494\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.4      0.000      0.000\n",
            "   2         -6.5      5.558      7.352\n",
            "   3         -6.5      4.106      7.235\n",
            "   4         -6.4      4.386      6.201\n",
            "   5         -6.4      1.879      2.719\n",
            "   6         -6.4      4.397      7.791\n",
            "   7         -6.2      3.333      6.321\n",
            "   8         -6.2      3.298      4.665\n",
            "   9         -6.2      2.566      4.809\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-240.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all240.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1178205501\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -11.3      0.000      0.000\n",
            "   2        -11.2      1.364      2.107\n",
            "   3        -11.1      1.281      1.799\n",
            "   4        -10.8      1.699      2.730\n",
            "   5        -10.6      1.475      2.846\n",
            "   6        -10.6      1.573      2.279\n",
            "   7        -10.5      1.794      3.638\n",
            "   8        -10.2      1.404      3.064\n",
            "   9        -10.0      2.890      4.969\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-241.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all241.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 161038667\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.4      0.000      0.000\n",
            "   2         -7.2     20.136     22.986\n",
            "   3         -7.2     20.237     23.106\n",
            "   4         -7.1     16.310     19.642\n",
            "   5         -7.0     16.574     19.854\n",
            "   6         -7.0     16.741     19.784\n",
            "   7         -6.8     22.442     24.557\n",
            "   8         -6.7     16.326     19.613\n",
            "   9         -6.6     22.663     25.547\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-242.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all242.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 91 in file \"/content/gen1_ligands_pdbqt/Gen1-242.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-243.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all243.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1126981336\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.6      0.000      0.000\n",
            "   2         -7.4      2.877      4.245\n",
            "   3         -7.3      1.794      8.256\n",
            "   4         -7.2      3.008      4.524\n",
            "   5         -7.1      2.698      4.207\n",
            "   6         -7.1      1.609      2.404\n",
            "   7         -7.1      2.184      8.231\n",
            "   8         -7.0      2.218      8.263\n",
            "   9         -6.9      2.242      2.855\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-244.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all244.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 48 in file \"/content/gen1_ligands_pdbqt/Gen1-244.pdbqt\": ATOM syntax incorrect: \"B\" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-245.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all245.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1879910301\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.1      0.000      0.000\n",
            "   2         -9.5      2.854      5.191\n",
            "   3         -9.5     17.429     21.341\n",
            "   4         -9.4     15.339     19.622\n",
            "   5         -9.3     19.397     23.305\n",
            "   6         -9.3     20.903     24.677\n",
            "   7         -9.3      2.769      5.129\n",
            "   8         -9.1     18.232     22.106\n",
            "   9         -9.1      2.929      8.262\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-246.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all246.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1076065498\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.7      0.000      0.000\n",
            "   2         -9.6      3.650      7.854\n",
            "   3         -9.4      0.893      1.695\n",
            "   4         -9.3      3.730      7.732\n",
            "   5         -9.1      4.344      8.707\n",
            "   6         -8.8      1.598      2.418\n",
            "   7         -8.8      3.613      6.064\n",
            "   8         -8.7      3.582      5.931\n",
            "   9         -7.8      4.918      8.709\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-247.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all247.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 66 in file \"/content/gen1_ligands_pdbqt/Gen1-247.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-248.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all248.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1930874804\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.6      0.000      0.000\n",
            "   2         -9.1      0.986      1.297\n",
            "   3         -9.0      4.024      8.389\n",
            "   4         -8.9      2.963      7.356\n",
            "   5         -8.8      3.493      8.094\n",
            "   6         -8.6      4.129      8.777\n",
            "   7         -8.3      3.218      4.791\n",
            "   8         -8.3      5.419      9.176\n",
            "   9         -8.3      3.318      8.068\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-249.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all249.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1025061042\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.9      0.000      0.000\n",
            "   2         -9.1      3.071      6.239\n",
            "   3         -9.0      3.145      7.100\n",
            "   4         -8.8      4.129      9.089\n",
            "   5         -8.6      3.805      8.311\n",
            "   6         -8.5      4.088      8.387\n",
            "   7         -8.5      4.823      9.262\n",
            "   8         -8.4      4.346      9.119\n",
            "   9         -8.2      4.680      8.606\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-250.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all250.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 314077376\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.8      0.000      0.000\n",
            "   2         -7.7      1.554      2.756\n",
            "   3         -7.6      2.755      8.832\n",
            "   4         -7.6      0.980      1.673\n",
            "   5         -7.5      4.120      8.095\n",
            "   6         -7.5      4.089      8.372\n",
            "   7         -7.5      3.431      8.150\n",
            "   8         -7.5      2.489      4.344\n",
            "   9         -7.5      3.260      9.490\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-251.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all251.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1653232060\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.3      0.000      0.000\n",
            "   2         -7.3     16.771     19.154\n",
            "   3         -7.0     16.098     18.426\n",
            "   4         -7.0      4.244      6.969\n",
            "   5         -6.7      3.354      6.359\n",
            "   6         -6.6      2.348      2.849\n",
            "   7         -6.6      4.164      7.870\n",
            "   8         -6.5      2.977      4.369\n",
            "   9         -6.5      1.787      2.344\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-252.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all252.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1302933520\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.8      0.000      0.000\n",
            "   2         -9.8      2.137      3.028\n",
            "   3         -9.7      3.525      8.685\n",
            "   4         -9.6      5.220      9.141\n",
            "   5         -9.5      2.941      4.632\n",
            "   6         -9.5      3.865      8.557\n",
            "   7         -9.5      3.881      6.852\n",
            "   8         -9.5      4.170      7.202\n",
            "   9         -9.5      3.072      4.575\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-253.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all253.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 36489508\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.6      0.000      0.000\n",
            "   2         -9.2      1.844      7.573\n",
            "   3         -8.9      0.954      1.126\n",
            "   4         -8.4      2.479      8.668\n",
            "   5         -8.3      2.078      7.580\n",
            "   6         -8.1      3.619      7.686\n",
            "   7         -7.9      1.821      6.310\n",
            "   8         -7.5      2.363      8.030\n",
            "   9         -6.8      4.103      5.660\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-254.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all254.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1375320816\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.0      0.000      0.000\n",
            "   2         -7.3      2.718      7.234\n",
            "   3         -7.2      1.301      1.495\n",
            "   4         -7.0      3.387      8.531\n",
            "   5         -6.8      3.695      6.758\n",
            "   6         -6.7      3.659      8.402\n",
            "   7         -6.5      2.574      7.297\n",
            "   8         -6.3     30.583     32.779\n",
            "   9         -6.2      5.095      9.307\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-255.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all255.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1580905286\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -6.8      0.000      0.000\n",
            "   2         -6.6      1.301      2.250\n",
            "   3         -6.6      3.623      4.692\n",
            "   4         -6.4     15.772     18.664\n",
            "   5         -6.3     16.745     18.987\n",
            "   6         -6.3      2.940      3.701\n",
            "   7         -6.2      3.931      6.931\n",
            "   8         -6.2      4.957      8.396\n",
            "   9         -6.2     16.973     19.377\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-256.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all256.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 83 in file \"/content/gen1_ligands_pdbqt/Gen1-256.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-257.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all257.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 103 in file \"/content/gen1_ligands_pdbqt/Gen1-257.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-258.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all258.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1200954936\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.8      0.000      0.000\n",
            "   2         -8.8      2.298      7.058\n",
            "   3         -8.3      2.361      7.802\n",
            "   4         -8.0      2.457      7.137\n",
            "   5         -7.7      4.382      7.470\n",
            "   6         -7.7      1.907      3.881\n",
            "   7         -7.5      2.010      7.012\n",
            "   8         -7.3      4.614      8.133\n",
            "   9         -7.2      2.627      8.025\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-259.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all259.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 69 in file \"/content/gen1_ligands_pdbqt/Gen1-259.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-260.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all260.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1805784742\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.8      0.000      0.000\n",
            "   2         -9.5      1.835      2.944\n",
            "   3         -9.4      3.255      9.103\n",
            "   4         -9.4      1.366      1.980\n",
            "   5         -9.3      3.599      9.311\n",
            "   6         -9.2      2.966      9.182\n",
            "   7         -9.2      2.498      7.463\n",
            "   8         -9.1      3.723      5.077\n",
            "   9         -9.0      5.479      7.393\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-261.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all261.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1149960154\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.4      0.000      0.000\n",
            "   2         -8.2      1.618      3.147\n",
            "   3         -8.1      0.651      2.647\n",
            "   4         -7.9      3.304      6.032\n",
            "   5         -7.7     18.448     22.119\n",
            "   6         -7.7     18.314     21.921\n",
            "   7         -7.7      0.882      1.550\n",
            "   8         -7.7      4.003     10.041\n",
            "   9         -7.7     16.817     20.600\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-262.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all262.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 82 in file \"/content/gen1_ligands_pdbqt/Gen1-262.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-263.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all263.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 53 in file \"/content/gen1_ligands_pdbqt/Gen1-263.pdbqt\": ATOM syntax incorrect: \"B\" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-264.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all264.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -769924656\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.5      0.000      0.000\n",
            "   2         -7.4      3.056      7.969\n",
            "   3         -7.2      2.194      6.295\n",
            "   4         -7.0      2.611      3.776\n",
            "   5         -7.0      1.610      4.837\n",
            "   6         -7.0      3.150      7.890\n",
            "   7         -6.9      2.492      3.567\n",
            "   8         -6.8      3.129      7.719\n",
            "   9         -6.8      2.662      7.880\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-265.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all265.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 90 in file \"/content/gen1_ligands_pdbqt/Gen1-265.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-266.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all266.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -2057760884\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.6      0.000      0.000\n",
            "   2         -7.6      1.582      2.215\n",
            "   3         -7.6      3.142      9.087\n",
            "   4         -7.1      2.010      3.053\n",
            "   5         -6.9      2.525      4.517\n",
            "   6         -6.5      2.586      4.178\n",
            "   7         -6.4      3.072      9.009\n",
            "   8         -6.3      3.847      8.096\n",
            "   9         -6.3      3.721      8.312\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-267.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all267.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -718840272\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.0      0.000      0.000\n",
            "   2         -8.6      0.440      1.031\n",
            "   3         -7.8      2.557      4.375\n",
            "   4         -7.7      2.308      4.623\n",
            "   5         -7.4     17.920     21.729\n",
            "   6         -7.2      3.040      8.202\n",
            "   7         -6.8      1.999      8.549\n",
            "   8         -6.6      1.902      7.774\n",
            "   9         -6.4      2.172      8.538\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-268.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all268.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 51 in file \"/content/gen1_ligands_pdbqt/Gen1-268.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-269.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all269.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 90 in file \"/content/gen1_ligands_pdbqt/Gen1-269.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-270.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all270.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -338695872\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.7      0.000      0.000\n",
            "   2         -6.8     13.215     15.786\n",
            "   3         -6.4     15.321     17.995\n",
            "   4         -6.3     16.507     19.956\n",
            "   5         -6.2     15.878     19.484\n",
            "   6         -6.2     16.402     18.855\n",
            "   7         -6.2     14.708     16.950\n",
            "   8         -6.1     17.477     20.044\n",
            "   9         -6.0     16.002     19.444\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-271.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all271.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 88 in file \"/content/gen1_ligands_pdbqt/Gen1-271.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-272.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all272.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1626710251\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.4      0.000      0.000\n",
            "   2         -8.9      2.150      5.314\n",
            "   3         -8.8      1.956      3.308\n",
            "   4         -8.1     15.187     17.179\n",
            "   5         -8.0     13.072     14.780\n",
            "   6         -7.9      2.849      6.235\n",
            "   7         -7.8     25.945     27.912\n",
            "   8         -7.8     25.715     27.293\n",
            "   9         -7.8     26.158     28.109\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-273.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all273.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 63 in file \"/content/gen1_ligands_pdbqt/Gen1-273.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-274.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all274.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1380009422\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.5      0.000      0.000\n",
            "   2         -9.3      5.003      8.910\n",
            "   3         -9.0      4.215     10.341\n",
            "   4         -8.9      3.918      5.338\n",
            "   5         -8.8     19.196     22.767\n",
            "   6         -8.7      4.141      5.764\n",
            "   7         -8.7     19.624     23.230\n",
            "   8         -8.7      2.077      3.483\n",
            "   9         -8.7     19.899     23.353\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-275.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all275.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 38 in file \"/content/gen1_ligands_pdbqt/Gen1-275.pdbqt\": ATOM syntax incorrect: \"B\" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-276.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all276.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 92044933\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.2      0.000      0.000\n",
            "   2         -8.1      1.845      2.162\n",
            "   3         -8.0      2.067      2.791\n",
            "   4         -7.9      1.961      2.964\n",
            "   5         -7.8      1.804      3.259\n",
            "   6         -7.7      3.868     10.004\n",
            "   7         -7.7      2.215      2.890\n",
            "   8         -7.6      3.432      6.009\n",
            "   9         -7.6      3.048      5.818\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-277.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all277.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1431255940\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.2      0.000      0.000\n",
            "   2         -9.6      1.845      3.031\n",
            "   3         -9.5      3.996      9.647\n",
            "   4         -9.5      4.342     10.597\n",
            "   5         -9.3      2.119      3.560\n",
            "   6         -9.2      3.581      5.632\n",
            "   7         -9.1      4.340     10.175\n",
            "   8         -8.9      4.305     10.205\n",
            "   9         -8.6     18.977     21.417\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-278.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all278.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 112 in file \"/content/gen1_ligands_pdbqt/Gen1-278.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-279.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all279.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 143257040\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.2      0.000      0.000\n",
            "   2         -8.9     14.182     16.840\n",
            "   3         -8.5     13.961     15.407\n",
            "   4         -8.4     13.970     16.491\n",
            "   5         -8.1     14.353     16.872\n",
            "   6         -8.0     14.224     16.762\n",
            "   7         -6.4     23.579     26.465\n",
            "   8         -6.2     23.786     26.349\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-280.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all280.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1482829120\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.6      0.000      0.000\n",
            "   2         -9.6      0.938      1.332\n",
            "   3         -9.2      4.128      8.598\n",
            "   4         -9.0      4.047      8.496\n",
            "   5         -9.0      1.323      1.655\n",
            "   6         -8.9      4.466      9.056\n",
            "   7         -8.7      1.190      1.278\n",
            "   8         -8.4      6.071      8.815\n",
            "   9         -8.3      2.896      4.382\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-281.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all281.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1473051814\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.1      0.000      0.000\n",
            "   2         -8.9      1.910      2.664\n",
            "   3         -8.8      5.345      8.263\n",
            "   4         -8.2     16.660     19.326\n",
            "   5         -7.8     15.150     17.362\n",
            "   6         -7.8     26.550     28.046\n",
            "   7         -7.7     25.693     27.065\n",
            "   8         -7.7     25.808     27.194\n",
            "   9         -7.5     26.253     27.379\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-282.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all282.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -134247308\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.1      0.000      0.000\n",
            "   2         -8.9      3.871      8.690\n",
            "   3         -8.5      3.820      8.928\n",
            "   4         -8.3     17.656     21.684\n",
            "   5         -8.3     19.532     23.375\n",
            "   6         -8.3      3.878      9.083\n",
            "   7         -8.3     18.801     22.807\n",
            "   8         -8.1      1.896      2.753\n",
            "   9         -8.0     18.698     22.471\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-283.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all283.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1204825566\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.5      0.000      0.000\n",
            "   2         -9.0      1.590      2.073\n",
            "   3         -8.3     26.493     27.873\n",
            "   4         -8.2     15.170     17.989\n",
            "   5         -8.1     25.818     27.681\n",
            "   6         -8.1     26.407     27.991\n",
            "   7         -7.9      3.127      3.915\n",
            "   8         -7.9     25.574     27.808\n",
            "   9         -7.8     15.765     19.492\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-284.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all284.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1751208608\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.3      0.000      0.000\n",
            "   2         -8.2      7.901      9.909\n",
            "   3         -8.2     22.966     24.956\n",
            "   4         -8.1     15.587     17.096\n",
            "   5         -8.0      7.875      9.717\n",
            "   6         -7.9      8.129     10.156\n",
            "   7         -7.9      7.753      9.659\n",
            "   8         -7.8      7.237      9.618\n",
            "   9         -7.8      3.631      6.482\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-285.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all285.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -412015332\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.6      0.000      0.000\n",
            "   2         -9.6     20.925     23.607\n",
            "   3         -9.5      4.922      9.898\n",
            "   4         -9.5      1.481      4.835\n",
            "   5         -9.3      2.596      4.933\n",
            "   6         -9.2      2.658      5.441\n",
            "   7         -9.2      1.490      4.893\n",
            "   8         -9.1      4.849     10.013\n",
            "   9         -9.1      5.321     10.237\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-286.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all286.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 927250664\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.1      0.000      0.000\n",
            "   2         -8.8      1.466      3.664\n",
            "   3         -8.5      2.089      6.479\n",
            "   4         -8.4      2.119      7.386\n",
            "   5         -8.1      2.244      6.482\n",
            "   6         -7.8     17.539     21.022\n",
            "   7         -7.7      2.075      3.871\n",
            "   8         -7.1     15.067     18.516\n",
            "   9         -7.1      1.706      2.269\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-287.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all287.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -2028556968\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -11.4      0.000      0.000\n",
            "   2        -10.8      2.060      2.596\n",
            "   3        -10.4      2.206      3.370\n",
            "   4        -10.3      4.518     11.367\n",
            "   5        -10.1      1.670      3.613\n",
            "   6        -10.1      4.391      7.037\n",
            "   7        -10.1      4.478      9.934\n",
            "   8        -10.0      3.833     11.185\n",
            "   9         -9.9      4.582     10.860\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-288.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all288.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -688737856\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.3      0.000      0.000\n",
            "   2         -8.7      3.443      8.773\n",
            "   3         -8.6      3.793      7.360\n",
            "   4         -8.5      3.521      8.880\n",
            "   5         -8.5      3.969      8.914\n",
            "   6         -8.3      3.506      6.144\n",
            "   7         -8.3      3.358      5.340\n",
            "   8         -8.0      3.580      8.499\n",
            "   9         -8.0      3.455      8.758\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-289.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all289.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 650898862\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.2      0.000      0.000\n",
            "   2         -9.7      3.094      9.503\n",
            "   3         -9.7      3.046      9.513\n",
            "   4         -9.5      3.717     10.999\n",
            "   5         -9.3      4.381      8.730\n",
            "   6         -8.8      3.625     10.937\n",
            "   7         -8.1      3.165      7.655\n",
            "   8         -8.0      3.630      9.442\n",
            "   9         -8.0      2.095      2.934\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-290.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all290.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1990521504\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.9      0.000      0.000\n",
            "   2        -10.5      2.658     10.726\n",
            "   3        -10.4      3.170     10.383\n",
            "   4        -10.2      2.494      4.257\n",
            "   5        -10.0      1.927      3.104\n",
            "   6         -9.9      3.396      6.224\n",
            "   7         -9.9      2.603      4.589\n",
            "   8         -9.8      1.983      3.335\n",
            "   9         -9.8      2.167      3.701\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-291.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all291.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -963046736\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -5.9      0.000      0.000\n",
            "   2         -5.8      2.252      4.067\n",
            "   3         -5.8      1.733      3.448\n",
            "   4         -5.8      3.176      5.099\n",
            "   5         -5.5      2.997      4.388\n",
            "   6         -5.3      3.667     11.389\n",
            "   7         -5.2      4.953     11.328\n",
            "   8         -5.1      1.710      2.184\n",
            "   9         -4.9      1.908      2.626\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-292.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all292.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 128 in file \"/content/gen1_ligands_pdbqt/Gen1-292.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-293.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all293.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 2045184412\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.3      0.000      0.000\n",
            "   2         -8.1      2.384      9.426\n",
            "   3         -7.6      1.698      2.435\n",
            "   4         -7.6      1.720      2.283\n",
            "   5         -7.4      2.279      9.823\n",
            "   6         -7.3      2.316      9.258\n",
            "   7         -7.3      3.001      9.232\n",
            "   8         -7.0     18.369     21.154\n",
            "   9         -6.8      3.307      9.746\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-294.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all294.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -910827156\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.5      0.000      0.000\n",
            "   2         -9.5      3.274     10.007\n",
            "   3         -9.5      3.096      9.958\n",
            "   4         -9.4      1.225      1.727\n",
            "   5         -9.3      2.772      9.513\n",
            "   6         -9.2      1.428      1.750\n",
            "   7         -8.8      3.092      9.824\n",
            "   8         -8.8      3.022      9.897\n",
            "   9         -8.4      2.752      9.528\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-295.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all295.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 428627851\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.9      0.000      0.000\n",
            "   2         -8.8     19.679     22.945\n",
            "   3         -8.6     16.507     20.242\n",
            "   4         -8.4      2.172      3.797\n",
            "   5         -8.4      1.587      2.284\n",
            "   6         -8.3     16.102     19.537\n",
            "   7         -8.3     18.611     22.046\n",
            "   8         -8.1     19.694     23.321\n",
            "   9         -8.1     18.029     21.673\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-296.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all296.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1767719430\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.5      0.000      0.000\n",
            "   2         -8.4      1.720      2.373\n",
            "   3         -7.9      2.555      6.887\n",
            "   4         -7.9      3.206      6.736\n",
            "   5         -7.9      1.987      3.159\n",
            "   6         -7.6      2.737      7.568\n",
            "   7         -7.6      2.731      6.914\n",
            "   8         -7.6      2.540      4.106\n",
            "   9         -7.5      2.080      6.321\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-297.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all297.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 78 in file \"/content/gen1_ligands_pdbqt/Gen1-297.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-298.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all298.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 480162408\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.9      0.000      0.000\n",
            "   2         -7.7      1.245      1.988\n",
            "   3         -7.5     20.506     23.133\n",
            "   4         -7.5     20.935     23.155\n",
            "   5         -7.4      3.671      8.361\n",
            "   6         -7.4      4.149      8.567\n",
            "   7         -7.4      1.758      2.089\n",
            "   8         -7.3      5.082      9.204\n",
            "   9         -7.3      3.913      5.264\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-299.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all299.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1819438472\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -7.9      0.000      0.000\n",
            "   2         -7.7     19.408     23.157\n",
            "   3         -7.7     18.686     21.872\n",
            "   4         -7.6     17.725     21.490\n",
            "   5         -7.6     19.293     22.893\n",
            "   6         -7.5     21.184     24.877\n",
            "   7         -7.5     21.033     24.749\n",
            "   8         -7.4     18.293     21.911\n",
            "   9         -7.3     20.131     23.771\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-300.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all300.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1136177004\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -8.5      0.000      0.000\n",
            "   2         -8.2      4.214      9.584\n",
            "   3         -7.8      4.107     10.523\n",
            "   4         -7.1      5.280      8.277\n",
            "   5         -7.1      4.384      9.694\n",
            "   6         -7.0      4.631      7.210\n",
            "   7         -6.8      4.133     10.455\n",
            "   8         -6.5      2.683      5.085\n",
            "   9         -6.4      1.700      4.865\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-301.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all301.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... \n",
            "\n",
            "Parse error on line 99 in file \"/content/gen1_ligands_pdbqt/Gen1-301.pdbqt\": Unknown or inappropriate tag\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-302.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all302.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1871099099\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.7      0.000      0.000\n",
            "   2         -9.7      0.654      1.187\n",
            "   3         -8.8      4.701     10.610\n",
            "   4         -8.7      3.537      6.301\n",
            "   5         -8.7      4.029      9.972\n",
            "   6         -8.5      2.966      4.575\n",
            "   7         -8.5      4.777     10.676\n",
            "   8         -8.3      4.224      9.690\n",
            "   9         -8.1      3.208      6.096\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-303.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all303.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1084634328\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.7      0.000      0.000\n",
            "   2         -9.4      2.642      4.708\n",
            "   3         -9.3      2.926      5.419\n",
            "   4         -9.2      1.292      2.474\n",
            "   5         -9.1      2.181      5.137\n",
            "   6         -8.8      1.926      4.563\n",
            "   7         -8.1      2.844      4.613\n",
            "   8         -7.8      3.545      9.138\n",
            "   9         -7.6      2.292      3.616\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-304.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all304.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 254770271\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -2.4      0.000      0.000\n",
            "   2         -2.4     16.768     17.581\n",
            "   3         -2.4     17.594     18.302\n",
            "   4         -2.3     16.445     16.511\n",
            "   5         -2.3     21.744     22.113\n",
            "   6         -2.3     16.406     16.573\n",
            "   7         -2.3     15.967     16.792\n",
            "   8         -2.3     16.302     17.126\n",
            "   9         -2.3     17.348     17.999\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-305.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all305.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1593492652\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -9.2      0.000      0.000\n",
            "   2         -8.8      1.707      2.008\n",
            "   3         -8.6      2.593      3.606\n",
            "   4         -8.5      2.530      9.249\n",
            "   5         -8.5      3.347     10.582\n",
            "   6         -8.5      2.211      2.763\n",
            "   7         -8.5      2.453      9.579\n",
            "   8         -8.4      2.336      4.715\n",
            "   9         -8.4      2.975      5.171\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-306.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all306.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1361476144\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -6.8      0.000      0.000\n",
            "   2         -6.6      2.738      3.022\n",
            "   3         -6.4      2.369      4.054\n",
            "   4         -6.4      4.303     10.049\n",
            "   5         -6.3      3.111      4.639\n",
            "   6         -6.2      3.595      9.658\n",
            "   7         -6.0      6.401      7.794\n",
            "   8         -5.9      2.648      4.267\n",
            "   9         -5.9      3.813     10.412\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-307.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all307.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -22495358\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -5.2      0.000      0.000\n",
            "   2         -5.0     12.382     13.403\n",
            "   3         -5.0      3.378      4.386\n",
            "   4         -5.0      1.912      4.520\n",
            "   5         -5.0      1.680      4.216\n",
            "   6         -4.9      2.327      2.828\n",
            "   7         -4.9      2.311      2.919\n",
            "   8         -4.8      1.463      4.363\n",
            "   9         -4.8      1.735      1.957\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-308.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all308.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: 1316272674\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.2      0.000      0.000\n",
            "   2        -10.1     19.272     24.190\n",
            "   3        -10.0     14.595     17.762\n",
            "   4         -9.9      3.309     11.057\n",
            "   5         -9.8      4.794     11.264\n",
            "   6         -9.8      2.843     11.930\n",
            "   7         -9.8      3.308     11.757\n",
            "   8         -9.7      1.706      2.584\n",
            "   9         -9.6     20.052     23.715\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-309.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all309.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -1639226648\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1         -6.8      0.000      0.000\n",
            "   2         -5.8      4.025      8.129\n",
            "   3         -5.7      4.201      8.358\n",
            "   4         -5.0      1.640      7.348\n",
            "   5         -4.9      4.685      8.852\n",
            "   6         -4.7      4.222      7.641\n",
            "   7         -4.6      3.728      6.980\n",
            "   8         -4.4      4.349      7.860\n",
            "   9         -4.4      3.231      7.660\n",
            "Writing output ... done.\n",
            "\n",
            "  receptor = /content/protein.pdbqt\n",
            "  ligand = /content/gen1_ligands_pdbqt/Gen1-310.pdbqt\n",
            "\n",
            "  out = /content/all_folder/all310.pdbqt\n",
            "\n",
            "  center_x = -2.27\n",
            "  center_y = -11\n",
            "  center_z = 24\n",
            "\n",
            "  size_x = 30\n",
            "  size_y = 30\n",
            "  size_z = 30\n",
            "\n",
            "#################################################################\n",
            "# If you used AutoDock Vina in your work, please cite:          #\n",
            "#                                                               #\n",
            "# O. Trott, A. J. Olson,                                        #\n",
            "# AutoDock Vina: improving the speed and accuracy of docking    #\n",
            "# with a new scoring function, efficient optimization and       #\n",
            "# multithreading, Journal of Computational Chemistry 31 (2010)  #\n",
            "# 455-461                                                       #\n",
            "#                                                               #\n",
            "# DOI 10.1002/jcc.21334                                         #\n",
            "#                                                               #\n",
            "# Please see http:https://vina.scripps.edu for more information.      #\n",
            "#################################################################\n",
            "\n",
            "Detected 40 CPUs\n",
            "WARNING: at low exhaustiveness, it may be impossible to utilize all CPUs\n",
            "Reading input ... done.\n",
            "Setting up the scoring function ... done.\n",
            "Analyzing the binding site ... done.\n",
            "Using random seed: -299897094\n",
            "Performing search ... \n",
            "0%   10   20   30   40   50   60   70   80   90   100%\n",
            "|----|----|----|----|----|----|----|----|----|----|\n",
            "***************************************************\n",
            "done.\n",
            "Refining results ... done.\n",
            "\n",
            "mode |   affinity | dist from best mode\n",
            "     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n",
            "-----+------------+----------+----------\n",
            "   1        -10.9      0.000      0.000\n",
            "   2        -10.8      0.472      1.613\n",
            "   3        -10.7      2.481      5.026\n",
            "   4        -10.7      3.417      9.744\n",
            "   5        -10.7      2.360      4.576\n",
            "   6        -10.7      3.463      9.985\n",
            "   7        -10.5      2.547      9.724\n",
            "   8        -10.5      1.132      1.937\n",
            "   9        -10.4      2.059      9.402\n",
            "Writing output ... done.\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!zip -r /content/all_folder.zip /content/all_folder"
      ],
      "metadata": {
        "id": "ydaplJwAYbIl",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "0f6bf791-867a-4f88-9823-39585dca82c9"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "  adding: content/all_folder/ (stored 0%)\n",
            "  adding: content/all_folder/all149.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all81.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all231.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all119.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all177.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all118.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all186.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all108.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all248.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all153.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all139.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all113.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all33.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all215.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all68.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all151.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all277.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all298.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all50.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all20.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all279.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all213.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all218.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all225.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all194.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all7.pdbqt (deflated 86%)\n",
            "  adding: content/all_folder/all125.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all302.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all144.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all37.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all96.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all64.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all21.pdbqt (deflated 81%)\n",
            "  adding: content/all_folder/all309.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all16.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all264.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all172.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all237.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all226.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all40.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all114.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all43.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all221.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all117.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all93.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all9.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all63.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all25.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all156.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all109.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all32.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all250.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all246.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all3.pdbqt (deflated 86%)\n",
            "  adding: content/all_folder/all6.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all224.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all261.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all54.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all206.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all282.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all46.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all212.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all220.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all209.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all150.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all44.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all240.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all163.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all155.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all203.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all293.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all100.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all204.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all185.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all77.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all169.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all175.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all130.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all199.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all183.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all281.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all235.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all102.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all13.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all152.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all228.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all85.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all189.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all79.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all286.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all195.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all274.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all120.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all38.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all222.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all154.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all159.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all84.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all181.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all112.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all105.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all270.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all238.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all55.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all208.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all219.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all307.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all137.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all103.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all205.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all234.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all19.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all182.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all89.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all15.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all165.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all104.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all72.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all66.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all57.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all65.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all17.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all304.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all35.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all59.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all18.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all98.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all295.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all101.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all287.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all143.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all127.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all11.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all280.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all94.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all260.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all174.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all80.pdbqt (deflated 83%)\n",
            "  adding: content/all_folder/all255.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all191.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all276.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all23.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all60.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all305.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all126.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all148.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all266.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all28.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all245.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all252.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all171.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all192.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all306.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all29.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all239.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all296.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all107.pdbqt (deflated 86%)\n",
            "  adding: content/all_folder/all303.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all223.pdbqt (deflated 83%)\n",
            "  adding: content/all_folder/all288.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all74.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all170.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all299.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all22.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all230.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all145.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all201.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all243.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all162.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all61.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all190.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all36.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all129.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all251.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all8.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all193.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all30.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all241.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all69.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all135.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all308.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all267.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all56.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all41.pdbqt (deflated 82%)\n",
            "  adding: content/all_folder/all196.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all133.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all123.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all168.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all99.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all141.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all147.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all134.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all91.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all97.pdbqt (deflated 86%)\n",
            "  adding: content/all_folder/all92.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all253.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all211.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all291.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all53.pdbqt (deflated 83%)\n",
            "  adding: content/all_folder/all188.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all294.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all88.pdbqt (deflated 84%)\n",
            "  adding: content/all_folder/all249.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all290.pdbqt (deflated 85%)\n",
            "  adding: content/all_folder/all272.pdbqt (deflated 83%)\n",
            "  adding: content/all_folder/all1.pdbqt (deflated 85%)\n",
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            "  adding: content/all_folder/all283.pdbqt (deflated 84%)\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "from google.colab import files\n",
        "files.download(\"/content/all_folder.zip\")"
      ],
      "metadata": {
        "id": "NoR9g154aYNd"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "!apt-get -qq install -y openbabel"
      ],
      "metadata": {
        "id": "AsrEtq63I3YT",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "1cf0d51b-f8d5-4e8c-83e5-1012f6708f63"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Selecting previously unselected package libopenbabel4v5.\n",
            "(Reading database ... 123941 files and directories currently installed.)\n",
            "Preparing to unpack .../libopenbabel4v5_2.3.2+dfsg-3build1_amd64.deb ...\n",
            "Unpacking libopenbabel4v5 (2.3.2+dfsg-3build1) ...\n",
            "Selecting previously unselected package openbabel.\n",
            "Preparing to unpack .../openbabel_2.3.2+dfsg-3build1_amd64.deb ...\n",
            "Unpacking openbabel (2.3.2+dfsg-3build1) ...\n",
            "Setting up libopenbabel4v5 (2.3.2+dfsg-3build1) ...\n",
            "Setting up openbabel (2.3.2+dfsg-3build1) ...\n",
            "Processing triggers for man-db (2.8.3-2ubuntu0.1) ...\n",
            "Processing triggers for libc-bin (2.27-3ubuntu1.6) ...\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!babel -ipdbqt 'protein.pdbqt' -opdb 'protein.pdb'"
      ],
      "metadata": {
        "id": "t85DbatBI49n",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "16c3c994-a887-4f86-9223-e692f3fa281d"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "1 molecule converted\n",
            "10 info messages 16 audit log messages \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!babel -ipdbqt 'all.pdbqt' -opdb 'all.pdb'"
      ],
      "metadata": {
        "id": "CDZQWI8zI7eq",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "5a4c777a-a6d3-4c30-c99f-f4d173d46594"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "==============================\n",
            "*** Open Babel Error  in OpenAndSetFormat\n",
            "  Cannot open all.pdbqt\n",
            "0 molecules converted\n",
            "1 errors \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!babel -ipdbqt /content/all_folder/*.pdbqt -opdb /content/all_folder/*.pdb"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "wCoWTqfQsd_S",
        "outputId": "ec1c229b-7dd4-40a4-a32e-ded4649bb607"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "2114 molecules converted\n",
            "237 files output. The first is /content/all_folder/all100.pdb\n",
            "162 info messages 70545 audit log messages \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "os.chdir(\"/content/\")\n",
        "!unzip /content/all_folder.zip"
      ],
      "metadata": {
        "id": "wBhimx9FfbRD",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "0adcf7ef-0fa2-4f00-8061-3244be5b3888"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  /content/all_folder.zip\n",
            "   creating: content/all_folder/\n",
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            "  inflating: content/all_folder/all184.pdbqt  \n",
            "  inflating: content/all_folder/all284.pdbqt  \n",
            "  inflating: content/all_folder/all258.pdbqt  \n",
            "  inflating: content/all_folder/all229.pdbqt  \n",
            "  inflating: content/all_folder/all283.pdbqt  \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "import os\n",
        "vina_scores_map = {}\n",
        "for filename in os.listdir(\"/content/all_folder\"):\n",
        "\n",
        "#with open(os.path.join(\"/content/content/all_folder\", filename), 'r') as f: # open in readonly mode\n",
        "  if filename[-3:] == \"pdb\":\n",
        "    all_file = open(\"/content/all_folder/\" + filename, \"r\")\n",
        "    vina_binding_score = float(all_file.read().split()[7])\n",
        "    vina_scores_map[filename] = vina_binding_score\n",
        "\n",
        "#print(vina_scores_map)\n",
        "{k: v for k, v in sorted(vina_scores_map.items(), key=lambda item: item[1])}"
      ],
      "metadata": {
        "id": "APocB6phngZm",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "d68a2527-cb7f-4f87-f4ec-c068b1222c4b"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "{'all205.pdb': -12.9,\n",
              " 'all99.pdb': -12.7,\n",
              " 'all98.pdb': -12.6,\n",
              " 'all41.pdb': -12.6,\n",
              " 'all188.pdb': -12.4,\n",
              " 'all84.pdb': -12.2,\n",
              " 'all42.pdb': -12.1,\n",
              " 'all212.pdb': -12.0,\n",
              " 'all120.pdb': -11.9,\n",
              " 'all37.pdb': -11.9,\n",
              " 'all20.pdb': -11.8,\n",
              " 'all117.pdb': -11.8,\n",
              " 'all231.pdb': -11.8,\n",
              " 'all105.pdb': -11.7,\n",
              " 'all218.pdb': -11.6,\n",
              " 'all125.pdb': -11.6,\n",
              " 'all287.pdb': -11.4,\n",
              " 'all240.pdb': -11.3,\n",
              " 'all63.pdb': -11.2,\n",
              " 'all29.pdb': -11.2,\n",
              " 'all104.pdb': -11.1,\n",
              " 'all115.pdb': -11.0,\n",
              " 'all310.pdb': -10.9,\n",
              " 'all290.pdb': -10.9,\n",
              " 'all176.pdb': -10.9,\n",
              " 'all147.pdb': -10.8,\n",
              " 'all116.pdb': -10.8,\n",
              " 'all95.pdb': -10.7,\n",
              " 'all185.pdb': -10.6,\n",
              " 'all226.pdb': -10.6,\n",
              " 'all43.pdb': -10.6,\n",
              " 'all96.pdb': -10.6,\n",
              " 'all83.pdb': -10.6,\n",
              " 'all56.pdb': -10.5,\n",
              " 'all186.pdb': -10.5,\n",
              " 'all108.pdb': -10.5,\n",
              " 'all89.pdb': -10.4,\n",
              " 'all213.pdb': -10.4,\n",
              " 'all74.pdb': -10.4,\n",
              " 'all129.pdb': -10.4,\n",
              " 'all80.pdb': -10.4,\n",
              " 'all24.pdb': -10.4,\n",
              " 'all103.pdb': -10.3,\n",
              " 'all202.pdb': -10.3,\n",
              " 'all156.pdb': -10.3,\n",
              " 'all143.pdb': -10.3,\n",
              " 'all59.pdb': -10.3,\n",
              " 'all168.pdb': -10.3,\n",
              " 'all21.pdb': -10.3,\n",
              " 'all235.pdb': -10.2,\n",
              " 'all308.pdb': -10.2,\n",
              " 'all23.pdb': -10.2,\n",
              " 'all222.pdb': -10.2,\n",
              " 'all289.pdb': -10.2,\n",
              " 'all277.pdb': -10.2,\n",
              " 'all245.pdb': -10.1,\n",
              " 'all17.pdb': -10.1,\n",
              " 'all81.pdb': -10.1,\n",
              " 'all38.pdb': -10.0,\n",
              " 'all33.pdb': -10.0,\n",
              " 'all238.pdb': -10.0,\n",
              " 'all25.pdb': -10.0,\n",
              " 'all249.pdb': -9.9,\n",
              " 'all224.pdb': -9.9,\n",
              " 'all107.pdb': -9.8,\n",
              " 'all252.pdb': -9.8,\n",
              " 'all197.pdb': -9.8,\n",
              " 'all221.pdb': -9.8,\n",
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              " 'all175.pdb': -9.8,\n",
              " 'all260.pdb': -9.8,\n",
              " 'all111.pdb': -9.7,\n",
              " 'all9.pdb': -9.7,\n",
              " 'all141.pdb': -9.7,\n",
              " 'all199.pdb': -9.7,\n",
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              " 'all246.pdb': -9.7,\n",
              " 'all170.pdb': -9.7,\n",
              " 'all248.pdb': -9.6,\n",
              " 'all253.pdb': -9.6,\n",
              " 'all280.pdb': -9.6,\n",
              " 'all285.pdb': -9.6,\n",
              " 'all184.pdb': -9.6,\n",
              " 'all145.pdb': -9.5,\n",
              " 'all283.pdb': -9.5,\n",
              " 'all200.pdb': -9.5,\n",
              " 'all162.pdb': -9.5,\n",
              " 'all148.pdb': -9.5,\n",
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              " 'all18.pdb': -9.5,\n",
              " 'all155.pdb': -9.5,\n",
              " 'all274.pdb': -9.5,\n",
              " 'all215.pdb': -9.5,\n",
              " 'all195.pdb': -9.5,\n",
              " 'all71.pdb': -9.4,\n",
              " 'all163.pdb': -9.4,\n",
              " 'all272.pdb': -9.4,\n",
              " 'all97.pdb': -9.4,\n",
              " 'all149.pdb': -9.4,\n",
              " 'all234.pdb': -9.4,\n",
              " 'all151.pdb': -9.4,\n",
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              " 'all191.pdb': -9.3,\n",
              " 'all119.pdb': -9.3,\n",
              " 'all293.pdb': -9.3,\n",
              " 'all230.pdb': -9.3,\n",
              " 'all90.pdb': -9.3,\n",
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              " 'all229.pdb': -9.3,\n",
              " 'all288.pdb': -9.3,\n",
              " 'all196.pdb': -9.3,\n",
              " 'all201.pdb': -9.3,\n",
              " 'all152.pdb': -9.2,\n",
              " 'all40.pdb': -9.2,\n",
              " 'all154.pdb': -9.2,\n",
              " 'all100.pdb': -9.2,\n",
              " 'all55.pdb': -9.2,\n",
              " 'all79.pdb': -9.2,\n",
              " 'all50.pdb': -9.2,\n",
              " 'all192.pdb': -9.2,\n",
              " 'all279.pdb': -9.2,\n",
              " 'all61.pdb': -9.2,\n",
              " 'all305.pdb': -9.2,\n",
              " 'all165.pdb': -9.2,\n",
              " 'all281.pdb': -9.1,\n",
              " 'all69.pdb': -9.1,\n",
              " 'all60.pdb': -9.1,\n",
              " 'all53.pdb': -9.1,\n",
              " 'all286.pdb': -9.1,\n",
              " 'all133.pdb': -9.1,\n",
              " 'all282.pdb': -9.1,\n",
              " 'all62.pdb': -9.1,\n",
              " 'all118.pdb': -9.0,\n",
              " 'all68.pdb': -9.0,\n",
              " 'all267.pdb': -9.0,\n",
              " 'all203.pdb': -9.0,\n",
              " 'all177.pdb': -9.0,\n",
              " 'all182.pdb': -9.0,\n",
              " 'all206.pdb': -8.9,\n",
              " 'all134.pdb': -8.9,\n",
              " 'all295.pdb': -8.9,\n",
              " 'all92.pdb': -8.8,\n",
              " 'all88.pdb': -8.8,\n",
              " 'all72.pdb': -8.8,\n",
              " 'all258.pdb': -8.8,\n",
              " 'all123.pdb': -8.7,\n",
              " 'all130.pdb': -8.7,\n",
              " 'all28.pdb': -8.7,\n",
              " 'all172.pdb': -8.7,\n",
              " 'all77.pdb': -8.6,\n",
              " 'all91.pdb': -8.6,\n",
              " 'all181.pdb': -8.6,\n",
              " 'all137.pdb': -8.6,\n",
              " 'all66.pdb': -8.6,\n",
              " 'all220.pdb': -8.6,\n",
              " 'all16.pdb': -8.6,\n",
              " 'all8.pdb': -8.6,\n",
              " 'all219.pdb': -8.5,\n",
              " 'all144.pdb': -8.5,\n",
              " 'all51.pdb': -8.5,\n",
              " 'all300.pdb': -8.5,\n",
              " 'all6.pdb': -8.5,\n",
              " 'all101.pdb': -8.5,\n",
              " 'all22.pdb': -8.5,\n",
              " 'all296.pdb': -8.5,\n",
              " 'all102.pdb': -8.5,\n",
              " 'all126.pdb': -8.4,\n",
              " 'all1.pdb': -8.4,\n",
              " 'all236.pdb': -8.4,\n",
              " 'all13.pdb': -8.4,\n",
              " 'all225.pdb': -8.4,\n",
              " 'all261.pdb': -8.4,\n",
              " 'all113.pdb': -8.4,\n",
              " 'all209.pdb': -8.4,\n",
              " 'all57.pdb': -8.3,\n",
              " 'all82.pdb': -8.3,\n",
              " 'all284.pdb': -8.3,\n",
              " 'all114.pdb': -8.3,\n",
              " 'all204.pdb': -8.3,\n",
              " 'all211.pdb': -8.3,\n",
              " 'all174.pdb': -8.3,\n",
              " 'all135.pdb': -8.2,\n",
              " 'all276.pdb': -8.2,\n",
              " 'all45.pdb': -8.1,\n",
              " 'all7.pdb': -8.1,\n",
              " 'all189.pdb': -8.1,\n",
              " 'all190.pdb': -8.1,\n",
              " 'all159.pdb': -8.1,\n",
              " 'all139.pdb': -8.1,\n",
              " 'all15.pdb': -8.1,\n",
              " 'all65.pdb': -8.1,\n",
              " 'all194.pdb': -8.1,\n",
              " 'all254.pdb': -8.0,\n",
              " 'all208.pdb': -8.0,\n",
              " 'all94.pdb': -8.0,\n",
              " 'all228.pdb': -8.0,\n",
              " 'all19.pdb': -8.0,\n",
              " 'all35.pdb': -8.0,\n",
              " 'all112.pdb': -8.0,\n",
              " 'all299.pdb': -7.9,\n",
              " 'all32.pdb': -7.9,\n",
              " 'all93.pdb': -7.9,\n",
              " 'all298.pdb': -7.9,\n",
              " 'all109.pdb': -7.8,\n",
              " 'all169.pdb': -7.8,\n",
              " 'all250.pdb': -7.8,\n",
              " 'all270.pdb': -7.7,\n",
              " 'all64.pdb': -7.7,\n",
              " 'all11.pdb': -7.7,\n",
              " 'all127.pdb': -7.6,\n",
              " 'all243.pdb': -7.6,\n",
              " 'all266.pdb': -7.6,\n",
              " 'all264.pdb': -7.5,\n",
              " 'all150.pdb': -7.5,\n",
              " 'all237.pdb': -7.5,\n",
              " 'all183.pdb': -7.4,\n",
              " 'all241.pdb': -7.4,\n",
              " 'all239.pdb': -7.4,\n",
              " 'all46.pdb': -7.4,\n",
              " 'all223.pdb': -7.3,\n",
              " 'all171.pdb': -7.3,\n",
              " 'all251.pdb': -7.3,\n",
              " 'all30.pdb': -7.0,\n",
              " 'all306.pdb': -6.8,\n",
              " 'all309.pdb': -6.8,\n",
              " 'all255.pdb': -6.8,\n",
              " 'all193.pdb': -6.6,\n",
              " 'all85.pdb': -6.4,\n",
              " 'all166.pdb': -6.2,\n",
              " 'all291.pdb': -5.9,\n",
              " 'all3.pdb': -5.9,\n",
              " 'all307.pdb': -5.2,\n",
              " 'all153.pdb': -4.9,\n",
              " 'all304.pdb': -2.4}"
            ]
          },
          "metadata": {},
          "execution_count": 74
        }
      ]
    }
  ]
}