setting PYTHONHOME environment setting PYTHONHOME environment adding gasteiger charges to peptide Command-line parameters used: Receptor: G1_H_only_protein.pdbqt Ligand: G1_H_only_ligand.pdbqt Vina executable: /home/icamps/bin/dlscore/autodock_vina_1_1_2_linux_x86/bin/vina WARNING: Duplicate receptor atom detected: "ATOM 237 N BVAL B 29 5.157 -86.693 -37.071 0.29 26.50 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 239 CA BVAL B 29 4.047 -85.753 -37.075 0.29 27.11 0.190 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 241 C BVAL B 29 3.957 -85.097 -38.460 0.29 27.68 0.349 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 243 O BVAL B 29 4.955 -84.996 -39.167 0.29 28.16 -0.263 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 245 CB BVAL B 29 4.251 -84.674 -35.977 0.29 27.87 0.009 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 247 CG1BVAL B 29 5.457 -83.831 -36.271 0.29 23.54 0.012 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 249 CG2BVAL B 29 3.050 -83.784 -35.852 0.29 30.10 0.012 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 251 H BVAL B 29 6.032 -86.369 -37.457 0.29 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2034 N BHIS B 223 -13.683 -72.368 -27.826 0.47 22.89 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2036 CA BHIS B 223 -14.437 -72.921 -26.704 0.47 28.12 0.192 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2038 C BHIS B 223 -13.797 -72.593 -25.361 0.47 27.08 0.348 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2040 O BHIS B 223 -14.476 -72.141 -24.447 0.47 29.18 -0.263 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2042 CE1BHIS B 223 -16.524 -76.532 -24.623 0.47 30.46 0.207 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2044 NE2BHIS B 223 -17.403 -75.565 -24.813 0.47 40.96 -0.254 NA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2046 CB BHIS B 223 -14.565 -74.447 -26.857 0.47 24.17 0.093 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2048 CG BHIS B 223 -15.616 -75.054 -25.982 0.47 30.22 0.030 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2050 ND1BHIS B 223 -15.437 -76.248 -25.318 0.47 39.49 -0.353 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2052 CD2BHIS B 223 -16.860 -74.628 -25.660 0.47 36.42 0.143 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2054 H BHIS B 223 -12.793 -72.792 -28.046 0.47 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2056 HD1BHIS B 223 -14.568 -76.754 -25.414 0.47 0.00 0.166 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2299 N BGLN B 250 2.825 -38.584 -32.727 0.45 20.00 -0.338 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2301 CA BGLN B 250 4.227 -38.315 -32.422 0.45 24.56 0.164 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2303 C BGLN B 250 5.128 -39.126 -33.350 0.45 25.08 0.219 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2305 O BGLN B 250 6.106 -38.606 -33.877 0.45 23.08 -0.287 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2307 NE2BGLN B 250 7.712 -38.141 -28.840 0.45 32.24 -0.370 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2309 CB BGLN B 250 4.583 -38.610 -30.948 0.45 24.38 0.043 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2311 CG BGLN B 250 6.048 -38.255 -30.611 0.45 28.23 0.105 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2313 CD BGLN B 250 6.454 -38.453 -29.141 0.45 29.57 0.215 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2315 OE1BGLN B 250 5.659 -38.876 -28.298 0.45 29.58 -0.274 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2317 H BGLN B 250 2.249 -39.038 -32.033 0.45 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2319 1HE2BGLN B 250 8.046 -38.247 -27.893 0.45 0.00 0.159 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2321 2HE2BGLN B 250 8.333 -37.798 -29.559 0.45 0.00 0.159 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2461 N BLEU B 269 -1.970 -38.141 -43.281 0.41 23.27 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2463 CA BLEU B 269 -0.916 -38.527 -42.366 0.41 23.58 0.187 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2465 C BLEU B 269 -0.551 -40.000 -42.590 0.41 19.69 0.348 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2467 O BLEU B 269 0.624 -40.353 -42.614 0.41 24.01 -0.263 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2469 CG BLEU B 269 -0.291 -38.540 -39.825 0.41 24.58 -0.020 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2471 CD1BLEU B 269 -0.500 -37.615 -38.629 0.41 30.06 0.009 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2473 CD2BLEU B 269 -0.367 -39.984 -39.380 0.41 24.51 0.009 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2475 CB BLEU B 269 -1.332 -38.261 -40.908 0.41 24.95 0.038 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 2477 H BLEU B 269 -2.886 -37.901 -42.929 0.41 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3009 N BVAL B 326 -11.479 -71.929 -18.086 0.45 23.62 -0.326 NA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3011 CA BVAL B 326 -10.242 -71.186 -18.277 0.45 20.14 0.203 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3013 C BVAL B 326 -9.152 -71.730 -17.373 0.45 24.50 0.350 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3015 O BVAL B 326 -9.406 -72.131 -16.231 0.45 22.05 -0.262 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3017 CB BVAL B 326 -10.415 -69.688 -17.945 0.45 24.71 0.011 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3019 CG1BVAL B 326 -9.278 -68.880 -18.523 0.45 16.02 0.012 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3021 CG2BVAL B 326 -11.713 -69.176 -18.477 0.45 20.85 0.012 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3023 H BVAL B 326 -11.744 -72.159 -17.139 0.45 0.00 0.180 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3502 N BHIS B 381 3.530 -50.017 0.778 0.50 22.32 -0.326 NA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3504 CA BHIS B 381 3.214 -51.445 0.778 0.50 22.36 0.205 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3506 C BHIS B 381 4.481 -52.290 0.646 0.50 21.92 0.350 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3508 O BHIS B 381 4.656 -53.296 1.337 0.50 20.42 -0.262 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3510 CB BHIS B 381 2.222 -51.823 -0.345 0.50 21.19 0.094 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3512 CG BHIS B 381 1.797 -53.260 -0.304 0.50 22.96 0.058 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3514 ND1BHIS B 381 0.608 -53.672 0.264 0.50 22.56 -0.243 NA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3516 CD2BHIS B 381 2.430 -54.390 -0.710 0.50 20.20 0.236 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3518 CE1BHIS B 381 0.525 -54.989 0.198 0.50 23.23 0.318 A". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3520 NE2BHIS B 381 1.617 -55.449 -0.391 0.50 24.60 -0.012 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3522 H BHIS B 381 3.198 -49.442 0.017 0.50 0.00 0.180 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3524 HE2BHIS B 381 1.903 -56.391 -0.616 0.50 0.00 0.271 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3865 N BLEU B 418 -14.044 -63.966 -13.279 0.47 25.58 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3867 CA BLEU B 418 -14.516 -65.072 -14.121 0.47 26.31 0.187 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3869 C BLEU B 418 -15.214 -66.140 -13.279 0.47 26.18 0.348 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3871 O BLEU B 418 -16.333 -66.549 -13.581 0.47 28.33 -0.263 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3873 CB BLEU B 418 -13.351 -65.731 -14.880 0.47 19.52 0.038 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3875 CG BLEU B 418 -12.736 -64.989 -16.070 0.47 27.28 -0.020 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3877 CD1BLEU B 418 -11.516 -65.745 -16.617 0.47 15.85 0.009 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3879 CD2BLEU B 418 -13.772 -64.771 -17.151 0.47 20.67 0.009 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 3881 H BLEU B 418 -13.069 -63.711 -13.340 0.47 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4124 N BMET B 443 17.301 -63.740 -10.613 0.48 24.80 -0.337 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4126 CA BMET B 443 16.044 -63.543 -11.341 0.48 20.81 0.187 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4128 C BMET B 443 14.983 -64.588 -11.020 0.48 23.26 0.348 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4130 O BMET B 443 13.798 -64.382 -11.299 0.48 23.26 -0.263 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4132 CB BMET B 443 16.275 -63.494 -12.848 0.48 21.77 0.045 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4134 CG BMET B 443 16.712 -62.129 -13.353 0.48 25.56 0.076 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4136 SD BMET B 443 16.551 -62.024 -15.147 0.48 24.22 -0.173 SA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4138 CE BMET B 443 16.911 -60.298 -15.429 0.48 17.23 0.089 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4140 H BMET B 443 18.117 -64.062 -11.114 0.48 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4817 N BSER B 512 0.916 -75.379 -7.269 0.50 21.18 -0.335 N". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4819 CA BSER B 512 2.301 -75.142 -7.613 0.50 21.51 0.210 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4821 C BSER B 512 2.739 -76.175 -8.660 0.50 28.57 0.350 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4823 O BSER B 512 2.548 -77.379 -8.472 0.50 20.74 -0.262 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4825 CB BSER B 512 3.169 -75.255 -6.361 0.50 27.23 0.199 C". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4827 OG BSER B 512 3.224 -76.595 -5.903 0.50 29.78 -0.398 OA". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4829 H BSER B 512 0.722 -76.018 -6.511 0.50 0.00 0.164 HD". Not loading this duplicate. WARNING: Duplicate receptor atom detected: "ATOM 4831 HG BSER B 512 3.773 -76.643 -5.117 0.50 0.00 0.209 HD". Not loading this duplicate.