USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 98:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 1.064 8.196 -0.542 1.00 0.00 N ATOM 28 CA CYS A 3 0.493 7.017 0.022 1.00 0.00 C ATOM 29 C CYS A 3 0.547 6.179 -1.210 1.00 0.00 C ATOM 30 O CYS A 3 1.015 6.666 -2.244 1.00 0.00 O ATOM 31 CB CYS A 3 -0.964 7.140 0.563 1.00 0.00 C ATOM 32 SG CYS A 3 -2.217 7.656 -0.664 1.00 0.00 S ATOM 0 HA CYS A 3 1.003 6.665 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.262 6.177 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.969 7.856 1.385 1.00 0.00 H new ATOM 37 N ILE A 4 0.071 4.928 -1.136 1.00 0.00 N ATOM 38 CA ILE A 4 -0.048 4.070 -2.277 1.00 0.00 C ATOM 39 C ILE A 4 -1.545 4.040 -2.496 1.00 0.00 C ATOM 40 O ILE A 4 -2.322 4.216 -1.553 1.00 0.00 O ATOM 41 CB ILE A 4 0.597 2.709 -2.050 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.033 2.875 -1.479 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.609 1.922 -3.378 1.00 0.00 C ATOM 44 CD1 ILE A 4 2.718 1.555 -1.116 1.00 0.00 C ATOM 0 H ILE A 4 -0.240 4.499 -0.265 1.00 0.00 H new ATOM 0 HA ILE A 4 0.485 4.417 -3.162 1.00 0.00 H new ATOM 0 HB ILE A 4 0.017 2.149 -1.317 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.645 3.400 -2.212 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.989 3.505 -0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.070 0.947 -3.219 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.414 1.787 -3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.179 2.476 -4.124 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.715 1.758 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.130 1.036 -0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.797 0.930 -2.005 1.00 0.00 H new ATOM 56 N LYS A 5 -1.964 3.904 -3.771 1.00 0.00 N ATOM 57 CA LYS A 5 -3.283 4.198 -4.265 1.00 0.00 C ATOM 58 C LYS A 5 -4.148 2.981 -4.061 1.00 0.00 C ATOM 59 O LYS A 5 -3.636 1.880 -4.259 1.00 0.00 O ATOM 60 CB LYS A 5 -3.213 4.494 -5.789 1.00 0.00 C ATOM 61 CG LYS A 5 -4.492 5.049 -6.443 1.00 0.00 C ATOM 62 CD LYS A 5 -4.838 6.485 -6.016 1.00 0.00 C ATOM 63 CE LYS A 5 -6.086 7.019 -6.731 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.371 8.426 -6.344 1.00 0.00 N ATOM 0 H LYS A 5 -1.342 3.567 -4.506 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.690 5.061 -3.738 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.406 5.206 -5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.940 3.572 -6.303 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.376 5.021 -7.526 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.328 4.395 -6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.999 6.513 -4.938 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.992 7.139 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.943 6.958 -7.810 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.944 6.392 -6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.220 8.758 -6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.531 8.478 -5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.562 9.027 -6.599 1.00 0.00 H new ATOM 93 N TYR A 7 -6.189 -0.214 -4.734 1.00 0.00 N ATOM 94 CA TYR A 7 -6.206 -1.111 -5.871 1.00 0.00 C ATOM 95 C TYR A 7 -5.026 -0.893 -6.782 1.00 0.00 C ATOM 96 O TYR A 7 -4.994 -1.414 -7.896 1.00 0.00 O ATOM 97 CB TYR A 7 -7.534 -1.159 -6.674 1.00 0.00 C ATOM 98 CG TYR A 7 -8.682 -1.449 -5.738 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.791 -2.700 -5.102 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.638 -0.460 -5.454 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.829 -2.952 -4.197 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.677 -0.707 -4.549 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.772 -1.956 -3.916 1.00 0.00 C ATOM 104 OH TYR A 7 -11.806 -2.219 -2.991 1.00 0.00 O ATOM 0 HA TYR A 7 -6.125 -2.099 -5.417 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.698 -0.209 -7.183 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.477 -1.928 -7.445 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.067 -3.473 -5.314 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.571 0.502 -5.940 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.902 -3.916 -3.715 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.405 0.063 -4.338 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.377 -1.427 -2.905 1.00 0.00 H new ATOM 114 N GLY A 8 -3.998 -0.158 -6.303 1.00 0.00 N ATOM 115 CA GLY A 8 -2.720 -0.040 -6.952 1.00 0.00 C ATOM 116 C GLY A 8 -1.836 -1.014 -6.249 1.00 0.00 C ATOM 117 O GLY A 8 -2.198 -1.522 -5.187 1.00 0.00 O ATOM 0 H GLY A 8 -4.058 0.373 -5.434 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.795 -0.271 -8.015 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.330 0.975 -6.873 1.00 0.00 H new ATOM 121 N PHE A 9 -0.650 -1.309 -6.823 1.00 0.00 N ATOM 122 CA PHE A 9 0.265 -2.299 -6.298 1.00 0.00 C ATOM 123 C PHE A 9 1.060 -1.654 -5.201 1.00 0.00 C ATOM 124 O PHE A 9 1.406 -0.479 -5.308 1.00 0.00 O ATOM 125 CB PHE A 9 1.269 -2.826 -7.354 1.00 0.00 C ATOM 126 CG PHE A 9 0.530 -3.337 -8.564 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.120 -4.583 -8.534 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.462 -2.562 -9.738 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.828 -5.044 -9.653 1.00 0.00 C ATOM 130 CE2 PHE A 9 -0.248 -3.020 -10.854 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.891 -4.261 -10.813 1.00 0.00 C ATOM 0 H PHE A 9 -0.314 -0.853 -7.671 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.331 -3.145 -5.956 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.953 -2.029 -7.646 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.874 -3.624 -6.925 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.074 -5.190 -7.642 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.962 -1.606 -9.778 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.325 -6.002 -9.621 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.299 -2.415 -11.747 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.436 -4.616 -11.675 1.00 0.00 H new ATOM 141 N CYS A 10 1.360 -2.400 -4.117 1.00 0.00 N ATOM 142 CA CYS A 10 2.138 -1.879 -3.019 1.00 0.00 C ATOM 143 C CYS A 10 3.390 -2.703 -2.936 1.00 0.00 C ATOM 144 O CYS A 10 3.563 -3.672 -3.674 1.00 0.00 O ATOM 145 CB CYS A 10 1.377 -1.820 -1.663 1.00 0.00 C ATOM 146 SG CYS A 10 0.417 -3.312 -1.280 1.00 0.00 S ATOM 0 H CYS A 10 1.064 -3.369 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 10 2.371 -0.833 -3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.097 -1.650 -0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.704 -0.962 -1.674 1.00 0.00 H new ATOM 295 N CYS A 20 -0.899 2.294 2.335 1.00 0.00 N ATOM 296 CA CYS A 20 -1.913 2.508 1.339 1.00 0.00 C ATOM 297 C CYS A 20 -2.842 3.528 1.907 1.00 0.00 C ATOM 298 O CYS A 20 -3.018 3.576 3.121 1.00 0.00 O ATOM 299 CB CYS A 20 -2.713 1.234 1.038 1.00 0.00 C ATOM 300 SG CYS A 20 -1.658 -0.039 0.290 1.00 0.00 S ATOM 0 HA CYS A 20 -1.446 2.823 0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.153 0.851 1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.537 1.469 0.365 1.00 0.00 H new ATOM 305 N CYS A 21 -3.492 4.358 1.060 1.00 0.00 N ATOM 306 CA CYS A 21 -4.384 5.404 1.539 1.00 0.00 C ATOM 307 C CYS A 21 -5.619 4.822 2.187 1.00 0.00 C ATOM 308 O CYS A 21 -6.193 5.402 3.104 1.00 0.00 O ATOM 309 CB CYS A 21 -4.828 6.400 0.428 1.00 0.00 C ATOM 310 SG CYS A 21 -3.895 7.968 0.433 1.00 0.00 S ATOM 0 H CYS A 21 -3.407 4.313 0.045 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.799 5.958 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.712 5.921 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.889 6.618 0.551 1.00 0.00 H new ATOM 315 N SER A 22 -6.047 3.629 1.739 1.00 0.00 N ATOM 316 CA SER A 22 -7.190 2.939 2.272 1.00 0.00 C ATOM 317 C SER A 22 -6.762 2.038 3.406 1.00 0.00 C ATOM 318 O SER A 22 -7.595 1.415 4.059 1.00 0.00 O ATOM 319 CB SER A 22 -7.885 2.136 1.150 1.00 0.00 C ATOM 320 OG SER A 22 -6.931 1.448 0.333 1.00 0.00 O ATOM 0 H SER A 22 -5.586 3.125 0.982 1.00 0.00 H new ATOM 0 HA SER A 22 -7.904 3.662 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.576 1.417 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.477 2.810 0.531 1.00 0.00 H new ATOM 0 HG SER A 22 -6.861 0.515 0.626 1.00 0.00 H new ATOM 326 N GLY A 23 -5.444 1.969 3.688 1.00 0.00 N ATOM 327 CA GLY A 23 -4.932 1.306 4.856 1.00 0.00 C ATOM 328 C GLY A 23 -4.108 0.134 4.451 1.00 0.00 C ATOM 329 O GLY A 23 -2.878 0.197 4.467 1.00 0.00 O ATOM 0 H GLY A 23 -4.722 2.380 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.331 1.999 5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.756 0.981 5.491 1.00 0.00 H new ATOM 333 N ALA A 24 -4.775 -0.988 4.101 1.00 0.00 N ATOM 334 CA ALA A 24 -4.123 -2.277 4.036 1.00 0.00 C ATOM 335 C ALA A 24 -3.445 -2.458 2.713 1.00 0.00 C ATOM 336 O ALA A 24 -3.896 -1.922 1.700 1.00 0.00 O ATOM 337 CB ALA A 24 -5.090 -3.464 4.222 1.00 0.00 C ATOM 0 H ALA A 24 -5.766 -1.007 3.862 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.407 -2.278 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.534 -4.399 4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.573 -3.391 5.197 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.848 -3.442 3.439 1.00 0.00 H new ATOM 343 N CYS A 25 -2.360 -3.261 2.709 1.00 0.00 N ATOM 344 CA CYS A 25 -1.574 -3.604 1.562 1.00 0.00 C ATOM 345 C CYS A 25 -1.683 -5.086 1.654 1.00 0.00 C ATOM 346 O CYS A 25 -1.501 -5.631 2.741 1.00 0.00 O ATOM 347 CB CYS A 25 -0.082 -3.176 1.710 1.00 0.00 C ATOM 348 SG CYS A 25 1.091 -3.918 0.523 1.00 0.00 S ATOM 0 H CYS A 25 -2.012 -3.697 3.563 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.899 -3.137 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.026 -2.092 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.248 -3.425 2.719 1.00 0.00 H new ATOM 353 N VAL A 26 -2.020 -5.763 0.543 1.00 0.00 N ATOM 354 CA VAL A 26 -2.174 -7.190 0.473 1.00 0.00 C ATOM 355 C VAL A 26 -1.617 -7.535 -0.894 1.00 0.00 C ATOM 356 O VAL A 26 -2.128 -8.362 -1.646 1.00 0.00 O ATOM 357 CB VAL A 26 -3.637 -7.589 0.706 1.00 0.00 C ATOM 358 CG1 VAL A 26 -4.594 -6.923 -0.313 1.00 0.00 C ATOM 359 CG2 VAL A 26 -3.804 -9.121 0.809 1.00 0.00 C ATOM 0 H VAL A 26 -2.194 -5.299 -0.349 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.646 -7.747 1.246 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.934 -7.195 1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.618 -7.235 -0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.521 -5.839 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.318 -7.225 -1.323 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.854 -9.362 0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.466 -9.587 -0.116 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.210 -9.497 1.642 1.00 0.00 H new ATOM 369 N GLY A 27 -0.518 -6.851 -1.282 1.00 0.00 N ATOM 370 CA GLY A 27 0.105 -7.000 -2.581 1.00 0.00 C ATOM 371 C GLY A 27 -0.391 -5.865 -3.415 1.00 0.00 C ATOM 372 O GLY A 27 0.375 -5.044 -3.924 1.00 0.00 O ATOM 0 H GLY A 27 -0.046 -6.175 -0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.191 -6.975 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.158 -7.957 -3.031 1.00 0.00 H new ATOM 376 N VAL A 28 -1.728 -5.758 -3.519 1.00 0.00 N ATOM 377 CA VAL A 28 -2.371 -4.559 -3.980 1.00 0.00 C ATOM 378 C VAL A 28 -2.788 -3.857 -2.725 1.00 0.00 C ATOM 379 O VAL A 28 -2.804 -4.455 -1.652 1.00 0.00 O ATOM 380 CB VAL A 28 -3.570 -4.790 -4.892 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.040 -5.296 -6.250 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.591 -5.759 -4.251 1.00 0.00 C ATOM 0 H VAL A 28 -2.374 -6.511 -3.281 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.685 -3.984 -4.603 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.115 -3.859 -5.046 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.878 -5.471 -6.925 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.375 -4.548 -6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.492 -6.227 -6.103 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.433 -5.901 -4.929 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.112 -6.719 -4.062 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.949 -5.340 -3.310 1.00 0.00 H new ATOM 392 N CYS A 29 -3.125 -2.563 -2.826 1.00 0.00 N ATOM 393 CA CYS A 29 -3.703 -1.830 -1.734 1.00 0.00 C ATOM 394 C CYS A 29 -5.158 -2.132 -1.702 1.00 0.00 C ATOM 395 O CYS A 29 -5.799 -2.199 -2.750 1.00 0.00 O ATOM 396 CB CYS A 29 -3.599 -0.316 -1.926 1.00 0.00 C ATOM 397 SG CYS A 29 -1.921 0.284 -1.682 1.00 0.00 S ATOM 0 H CYS A 29 -2.997 -2.012 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.170 -2.120 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.935 -0.055 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.268 0.184 -1.226 1.00 0.00 H new ATOM 402 N ALA A 30 -5.718 -2.308 -0.495 1.00 0.00 N ATOM 403 CA ALA A 30 -7.104 -2.651 -0.358 1.00 0.00 C ATOM 404 C ALA A 30 -7.531 -2.017 0.925 1.00 0.00 C ATOM 405 O ALA A 30 -6.964 -1.004 1.343 1.00 0.00 O ATOM 406 CB ALA A 30 -7.352 -4.176 -0.315 1.00 0.00 C ATOM 0 H ALA A 30 -5.216 -2.214 0.388 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.670 -2.299 -1.220 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.420 -4.368 -0.210 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.990 -4.630 -1.238 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.821 -4.607 0.534 1.00 0.00 H new ATOM 412 N ASP A 31 -8.551 -2.606 1.567 1.00 0.00 N ATOM 413 CA ASP A 31 -9.124 -2.194 2.804 1.00 0.00 C ATOM 414 C ASP A 31 -10.072 -3.330 2.962 1.00 0.00 C ATOM 415 O ASP A 31 -10.032 -4.268 2.160 1.00 0.00 O ATOM 416 CB ASP A 31 -9.890 -0.834 2.824 1.00 0.00 C ATOM 417 CG ASP A 31 -10.891 -0.657 1.673 1.00 0.00 C ATOM 418 OD1 ASP A 31 -10.446 -0.470 0.509 1.00 0.00 O ATOM 419 OD2 ASP A 31 -12.117 -0.698 1.956 1.00 0.00 O ATOM 0 H ASP A 31 -9.009 -3.435 1.189 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.377 -2.007 3.576 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.423 -0.744 3.771 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.165 -0.021 2.788 1.00 0.00 H new