diff --git a/diff.ipynb b/diff.ipynb
new file mode 100644
index 0000000..7403d56
--- /dev/null
+++ b/diff.ipynb
@@ -0,0 +1,617 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "MD_finish = '''1ao7\n",
+    "1mi5\n",
+    "1oga\n",
+    "2vlj\n",
+    "2vlk\n",
+    "3o41\n",
+    "4ftv\n",
+    "1bd2\n",
+    "1fo0\n",
+    "1j8h\n",
+    "inam\n",
+    "2bnr\n",
+    "2iam\n",
+    "2ol3\n",
+    "2p5e\n",
+    "2z31\n",
+    "3h9s\n",
+    "3hg1\n",
+    "3kps\n",
+    "3pwp\n",
+    "3qdg\n",
+    "3qdm\n",
+    "3qib\n",
+    "3vxm\n",
+    "3vxs\n",
+    "4jrx\n",
+    "5brz\n",
+    "5bs0\n",
+    "4g9f\n",
+    "5nht\n",
+    "5nqk\n",
+    "5isz\n",
+    "3gsn\n",
+    "1d9k\n",
+    "1u3h\n",
+    "3dxa\n",
+    "3ffc\n",
+    "3kpr\n",
+    "3sjv\n",
+    "3utt\n",
+    "4eup\n",
+    "4h1l\n",
+    "4mji\n",
+    "4qrp\n",
+    "5c0a\n",
+    "4ozf\n",
+    "4pri\n",
+    "5eu6\n",
+    "5ivx\n",
+    "5m02\n",
+    "5men\n",
+    "5tez\n",
+    "5yxn\n",
+    "6am5\n",
+    "6amu\n",
+    "6avf\n",
+    "6cql\n",
+    "6g9q\n",
+    "6mtm\n",
+    "6px6\n",
+    "6py2\n",
+    "6r0e\n",
+    "6r2l\n",
+    "6rpa\n",
+    "6tro\n",
+    "6vrm\n",
+    "6vrn\n",
+    "6zkw\n",
+    "7dzm\n",
+    "7jwj\n",
+    "7n1e\n",
+    "7n1f\n",
+    "7n2n\n",
+    "7na5\n",
+    "7ndq\n",
+    "7nme\n",
+    "7ow5\n",
+    "7qpj\n",
+    "7rtr\n",
+    "7sg0\n",
+    "7t2c\n",
+    "8gom\n",
+    "8gvb\n",
+    "1zgl\n",
+    "1g6r\n",
+    "3qiu\n",
+    "4p2o\n",
+    "6u3n\n",
+    "2ypl'''"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "run_MD = set(MD_finish.splitlines())"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "89"
+      ]
+     },
+     "execution_count": 14,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(run_MD)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/tmp/ipykernel_192237/2850835352.py:1: DeprecationWarning: \n",
+      "Pyarrow will become a required dependency of pandas in the next major release of pandas (pandas 3.0),\n",
+      "(to allow more performant data types, such as the Arrow string type, and better interoperability with other libraries)\n",
+      "but was not found to be installed on your system.\n",
+      "If this would cause problems for you,\n",
+      "please provide us feedback at https://github.com/pandas-dev/pandas/issues/54466\n",
+      "        \n",
+      "  import pandas as pd\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "<bound method NDFrame.head of     pdb_id  MHC_class TCR_alpha TCR_beta peptide MHC_alpha MHC_beta Beta2m  \\\n",
+      "0     1d9k          2         A        B       P         C        D    NaN   \n",
+      "1     1g6r          1         A        B       P         H      NaN      L   \n",
+      "2     1kj2          1         A        B       P         H      NaN      L   \n",
+      "3     1mwa          1         A        B       P         H      NaN      L   \n",
+      "4     1u3h          2         E        F       I         G        H    NaN   \n",
+      "..     ...        ...       ...      ...     ...       ...      ...    ...   \n",
+      "141   7sg0          2         D        E       C         A        B    NaN   \n",
+      "142   7t2c          2         D        E       C         A        B    NaN   \n",
+      "143   8gom          1         D        E       C         A      NaN      B   \n",
+      "144   8gvb          1         A        B       P         H      NaN      L   \n",
+      "145   7phr          1         A        B       P         H      NaN      L   \n",
+      "\n",
+      "    protein_type                  DOI  ... No. of bonds Polar Surface Area  \\\n",
+      "0              m  10.7554/eLife.82934  ...          NaN                NaN   \n",
+      "1              m  10.7554/eLife.82916  ...        149.0             415.57   \n",
+      "2              m  10.7554/eLife.82914  ...          NaN                NaN   \n",
+      "3              m  10.7554/eLife.82912  ...          NaN                NaN   \n",
+      "4              m  10.7554/eLife.82935  ...          NaN                NaN   \n",
+      "..           ...                  ...  ...          ...                ...   \n",
+      "141            s  10.1093/nar/gkad398  ...          NaN                NaN   \n",
+      "142            s  10.1093/nar/gkad401  ...          NaN                NaN   \n",
+      "143            s  10.1093/nar/gkad386  ...          NaN                NaN   \n",
+      "144            s  10.1093/nar/gkad383  ...          NaN                NaN   \n",
+      "145            m  10.1093/nar/gkad380  ...          NaN                NaN   \n",
+      "\n",
+      "     XLOGP3 open banel LogP HB donor HB acceptor Rotatable bonds  \\\n",
+      "0       NaN             NaN      NaN         NaN             NaN   \n",
+      "1      1.91           -0.09     12.0        13.0            40.0   \n",
+      "2       NaN             NaN      NaN         NaN             NaN   \n",
+      "3       NaN             NaN      NaN         NaN             NaN   \n",
+      "4       NaN             NaN      NaN         NaN             NaN   \n",
+      "..      ...             ...      ...         ...             ...   \n",
+      "141     NaN             NaN      NaN         NaN             NaN   \n",
+      "142     NaN             NaN      NaN         NaN             NaN   \n",
+      "143     NaN             NaN      NaN         NaN             NaN   \n",
+      "144     NaN             NaN      NaN         NaN             NaN   \n",
+      "145     NaN             NaN      NaN         NaN             NaN   \n",
+      "\n",
+      "                                      Canonical SMILES Unnamed: 49  \\\n",
+      "0                                                  NaN         NaN   \n",
+      "1    CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N...         NaN   \n",
+      "2                                                  NaN         NaN   \n",
+      "3                                                  NaN         NaN   \n",
+      "4                                                  NaN         NaN   \n",
+      "..                                                 ...         ...   \n",
+      "141                                                NaN         NaN   \n",
+      "142                                                NaN         NaN   \n",
+      "143                                                NaN         NaN   \n",
+      "144                                                NaN         NaN   \n",
+      "145                                                NaN         NaN   \n",
+      "\n",
+      "                                           others  \n",
+      "0                                             NaN  \n",
+      "1                                             NaN  \n",
+      "2                                             NaN  \n",
+      "3                              B链116，117动画缺失，文件正常  \n",
+      "4                                             NaN  \n",
+      "..                                            ...  \n",
+      "141                                           NaN  \n",
+      "142                                           NaN  \n",
+      "143                                           NaN  \n",
+      "144                                           NaN  \n",
+      "145  有peptides的结果中是否存在序列数目大于5的结果: 1 \\r\\n ['7phr']  \n",
+      "\n",
+      "[146 rows x 51 columns]>\n"
+     ]
+    }
+   ],
+   "source": [
+    "import pandas as pd\n",
+    "\n",
+    "# 假设Excel文件的路径为'path_to_excel_file.xlsx'\n",
+    "file_path = 'TCR-pMHC4.xlsx'\n",
+    "\n",
+    "# 读取名为'sheet1'的工作表，第一行作为列名\n",
+    "df = pd.read_excel(file_path, sheet_name='Sheet1', header=0, engine='calamine')\n",
+    "\n",
+    "# 显示数据帧以确认加载正确\n",
+    "print(df.head)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "column_set = set(df['pdb_id'])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "146"
+      ]
+     },
+     "execution_count": 16,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(column_set)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 21,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "89"
+      ]
+     },
+     "execution_count": 21,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(run_MD)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "diff = column_set - run_MD"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "59"
+      ]
+     },
+     "execution_count": 20,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(diff)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 24,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "110"
+      ]
+     },
+     "execution_count": 24,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(df[df['MHC_class'] == 1])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 25,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "36"
+      ]
+     },
+     "execution_count": 25,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(df[df['MHC_class'] == 2])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 26,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "{'1kj2',\n",
+       " '1mwa',\n",
+       " '1nam',\n",
+       " '2nx5',\n",
+       " '2vlr',\n",
+       " '3mbe',\n",
+       " '3mv7',\n",
+       " '3mv8',\n",
+       " '3mv9',\n",
+       " '3o4l',\n",
+       " '3pqy',\n",
+       " '4e41',\n",
+       " '4gg6',\n",
+       " '4ozi',\n",
+       " '4p2q',\n",
+       " '4p2r',\n",
+       " '4z7u',\n",
+       " '4z7v',\n",
+       " '4z7w',\n",
+       " '5c07',\n",
+       " '5c08',\n",
+       " '5c09',\n",
+       " '5c0b',\n",
+       " '5c0c',\n",
+       " '5d2l',\n",
+       " '5d2n',\n",
+       " '5e6i',\n",
+       " '5e9d',\n",
+       " '5euo',\n",
+       " '5jhd',\n",
+       " '5ks9',\n",
+       " '5ksa',\n",
+       " '5ksb',\n",
+       " '5nme',\n",
+       " '5nmg',\n",
+       " '5wkh',\n",
+       " '5wlg',\n",
+       " '6avg',\n",
+       " '6bga',\n",
+       " '6bj2',\n",
+       " '6rp9',\n",
+       " '6rpb',\n",
+       " '6rsy',\n",
+       " '6u3o',\n",
+       " '6uk4',\n",
+       " '6uln',\n",
+       " '6uon',\n",
+       " '6vm8',\n",
+       " '6vmx',\n",
+       " '6vqo',\n",
+       " '7l1d',\n",
+       " '7n6e',\n",
+       " '7phr',\n",
+       " '7rdv',\n",
+       " '7rk7',\n",
+       " '7rrg',\n",
+       " '7sg1',\n",
+       " '7t2b',\n",
+       " '7z50'}"
+      ]
+     },
+     "execution_count": 26,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "diff"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 33,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!rm -rf ./fixed/*"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 34,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!cp single_polymeric_fix/*.pdb ./fixed\n",
+    "!cp multimer_polymeric_fix/*.pdb ./fixed"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 36,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "146"
+      ]
+     },
+     "execution_count": 36,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "from pathlib import Path\n",
+    "len(list(Path('fixed').glob('*.pdb')))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 37,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "!mkdir -p notrunMD"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 38,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pathlib import Path\n",
+    "import shutil\n",
+    "\n",
+    "for i in diff:\n",
+    "    shutil.copy(Path('./fixed').joinpath(f'{i}.modellerfix.pdb').as_posix(), Path('./notrunMD').joinpath(f'{i}.modellerfix.pdb').as_posix())"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 40,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "59"
+      ]
+     },
+     "execution_count": 40,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "len(list(Path('./notrunMD').glob('*.pdb')))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 39,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "notrunMD/\n",
+      "notrunMD/6uln.modellerfix.pdb\n",
+      "notrunMD/5ks9.modellerfix.pdb\n",
+      "notrunMD/1mwa.modellerfix.pdb\n",
+      "notrunMD/4z7w.modellerfix.pdb\n",
+      "notrunMD/7rdv.modellerfix.pdb\n",
+      "notrunMD/4z7u.modellerfix.pdb\n",
+      "notrunMD/5euo.modellerfix.pdb\n",
+      "notrunMD/5c08.modellerfix.pdb\n",
+      "notrunMD/6bga.modellerfix.pdb\n",
+      "notrunMD/1nam.modellerfix.pdb\n",
+      "notrunMD/5c07.modellerfix.pdb\n",
+      "notrunMD/7l1d.modellerfix.pdb\n",
+      "notrunMD/6vm8.modellerfix.pdb\n",
+      "notrunMD/7rk7.modellerfix.pdb\n",
+      "notrunMD/1kj2.modellerfix.pdb\n",
+      "notrunMD/6rpb.modellerfix.pdb\n",
+      "notrunMD/5nme.modellerfix.pdb\n",
+      "notrunMD/3mbe.modellerfix.pdb\n",
+      "notrunMD/6avg.modellerfix.pdb\n",
+      "notrunMD/5jhd.modellerfix.pdb\n",
+      "notrunMD/4p2r.modellerfix.pdb\n",
+      "notrunMD/3pqy.modellerfix.pdb\n",
+      "notrunMD/5e9d.modellerfix.pdb\n",
+      "notrunMD/3mv7.modellerfix.pdb\n",
+      "notrunMD/3mv9.modellerfix.pdb\n",
+      "notrunMD/2nx5.modellerfix.pdb\n",
+      "notrunMD/6rsy.modellerfix.pdb\n",
+      "notrunMD/7phr.modellerfix.pdb\n",
+      "notrunMD/6rp9.modellerfix.pdb\n",
+      "notrunMD/7rrg.modellerfix.pdb\n",
+      "notrunMD/5d2n.modellerfix.pdb\n",
+      "notrunMD/4ozi.modellerfix.pdb\n",
+      "notrunMD/2vlr.modellerfix.pdb\n",
+      "notrunMD/3o4l.modellerfix.pdb\n",
+      "notrunMD/5ksa.modellerfix.pdb\n",
+      "notrunMD/7n6e.modellerfix.pdb\n",
+      "notrunMD/4p2q.modellerfix.pdb\n",
+      "notrunMD/6uk4.modellerfix.pdb\n",
+      "notrunMD/6vmx.modellerfix.pdb\n",
+      "notrunMD/7z50.modellerfix.pdb\n",
+      "notrunMD/5d2l.modellerfix.pdb\n",
+      "notrunMD/4z7v.modellerfix.pdb\n",
+      "notrunMD/5e6i.modellerfix.pdb\n",
+      "notrunMD/6uon.modellerfix.pdb\n",
+      "notrunMD/6vqo.modellerfix.pdb\n",
+      "notrunMD/5wkh.modellerfix.pdb\n",
+      "notrunMD/5ksb.modellerfix.pdb\n",
+      "notrunMD/6bj2.modellerfix.pdb\n",
+      "notrunMD/7sg1.modellerfix.pdb\n",
+      "notrunMD/5c09.modellerfix.pdb\n",
+      "notrunMD/3mv8.modellerfix.pdb\n",
+      "notrunMD/4gg6.modellerfix.pdb\n",
+      "notrunMD/5nmg.modellerfix.pdb\n",
+      "notrunMD/5c0b.modellerfix.pdb\n",
+      "notrunMD/5c0c.modellerfix.pdb\n",
+      "notrunMD/5wlg.modellerfix.pdb\n",
+      "notrunMD/6u3o.modellerfix.pdb\n",
+      "notrunMD/7t2b.modellerfix.pdb\n",
+      "notrunMD/4e41.modellerfix.pdb\n"
+     ]
+    }
+   ],
+   "source": [
+    "!tar zcvf notrunMD.tar.gz notrunMD/"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}