USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ 176:sc= 0 (180deg=-0.0174) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 78:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 0.435 8.595 -0.646 1.00 0.00 N ATOM 28 CA CYS A 3 0.143 7.304 -0.106 1.00 0.00 C ATOM 29 C CYS A 3 0.060 6.531 -1.384 1.00 0.00 C ATOM 30 O CYS A 3 0.104 7.136 -2.463 1.00 0.00 O ATOM 31 CB CYS A 3 -1.164 7.227 0.731 1.00 0.00 C ATOM 32 SG CYS A 3 -2.581 8.140 0.033 1.00 0.00 S ATOM 0 HA CYS A 3 0.871 6.950 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.445 6.180 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.961 7.611 1.731 1.00 0.00 H new ATOM 37 N ILE A 4 -0.014 5.189 -1.315 1.00 0.00 N ATOM 38 CA ILE A 4 -0.169 4.349 -2.470 1.00 0.00 C ATOM 39 C ILE A 4 -1.652 4.147 -2.581 1.00 0.00 C ATOM 40 O ILE A 4 -2.354 3.964 -1.584 1.00 0.00 O ATOM 41 CB ILE A 4 0.626 3.046 -2.422 1.00 0.00 C ATOM 42 CG1 ILE A 4 2.129 3.371 -2.206 1.00 0.00 C ATOM 43 CG2 ILE A 4 0.390 2.223 -3.715 1.00 0.00 C ATOM 44 CD1 ILE A 4 3.056 2.173 -2.447 1.00 0.00 C ATOM 0 H ILE A 4 0.035 4.672 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 4 0.251 4.820 -3.359 1.00 0.00 H new ATOM 0 HB ILE A 4 0.286 2.434 -1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.417 4.183 -2.874 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.272 3.731 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.963 1.297 -3.667 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.670 1.989 -3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.711 2.804 -4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.090 2.473 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.795 1.367 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.942 1.826 -3.474 1.00 0.00 H new ATOM 56 N LYS A 5 -2.135 4.247 -3.834 1.00 0.00 N ATOM 57 CA LYS A 5 -3.505 4.376 -4.242 1.00 0.00 C ATOM 58 C LYS A 5 -4.211 3.075 -3.970 1.00 0.00 C ATOM 59 O LYS A 5 -3.574 2.032 -4.118 1.00 0.00 O ATOM 60 CB LYS A 5 -3.536 4.667 -5.770 1.00 0.00 C ATOM 61 CG LYS A 5 -4.919 4.854 -6.417 1.00 0.00 C ATOM 62 CD LYS A 5 -4.881 5.032 -7.948 1.00 0.00 C ATOM 63 CE LYS A 5 -4.342 3.822 -8.737 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.128 2.586 -8.471 1.00 0.00 N ATOM 0 H LYS A 5 -1.506 4.236 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.995 5.183 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.951 5.568 -5.955 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.031 3.848 -6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.539 3.990 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.401 5.725 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.890 5.253 -8.297 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.266 5.901 -8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.367 4.045 -9.804 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.299 3.652 -8.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.775 1.814 -9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.028 2.320 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.131 2.760 -8.685 1.00 0.00 H new ATOM 93 N TYR A 7 -5.985 -0.227 -4.751 1.00 0.00 N ATOM 94 CA TYR A 7 -5.957 -1.074 -5.916 1.00 0.00 C ATOM 95 C TYR A 7 -4.814 -0.711 -6.828 1.00 0.00 C ATOM 96 O TYR A 7 -4.883 -0.918 -8.036 1.00 0.00 O ATOM 97 CB TYR A 7 -7.296 -1.180 -6.695 1.00 0.00 C ATOM 98 CG TYR A 7 -8.412 -1.533 -5.742 1.00 0.00 C ATOM 99 CD1 TYR A 7 -8.532 -2.835 -5.223 1.00 0.00 C ATOM 100 CD2 TYR A 7 -9.324 -0.551 -5.322 1.00 0.00 C ATOM 101 CE1 TYR A 7 -9.541 -3.147 -4.301 1.00 0.00 C ATOM 102 CE2 TYR A 7 -10.332 -0.855 -4.401 1.00 0.00 C ATOM 103 CZ TYR A 7 -10.443 -2.152 -3.888 1.00 0.00 C ATOM 104 OH TYR A 7 -11.467 -2.438 -2.957 1.00 0.00 O ATOM 0 HA TYR A 7 -5.795 -2.077 -5.522 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.515 -0.235 -7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.216 -1.939 -7.474 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.840 -3.602 -5.538 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.246 0.452 -5.715 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.625 -4.150 -3.909 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.025 -0.089 -4.086 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.993 -1.628 -2.790 1.00 0.00 H new ATOM 114 N GLY A 8 -3.711 -0.188 -6.253 1.00 0.00 N ATOM 115 CA GLY A 8 -2.446 -0.031 -6.923 1.00 0.00 C ATOM 116 C GLY A 8 -1.554 -0.940 -6.148 1.00 0.00 C ATOM 117 O GLY A 8 -1.895 -1.299 -5.021 1.00 0.00 O ATOM 0 H GLY A 8 -3.697 0.138 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.505 -0.318 -7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.097 1.001 -6.894 1.00 0.00 H new ATOM 121 N PHE A 9 -0.405 -1.355 -6.731 1.00 0.00 N ATOM 122 CA PHE A 9 0.395 -2.460 -6.238 1.00 0.00 C ATOM 123 C PHE A 9 1.154 -2.084 -4.996 1.00 0.00 C ATOM 124 O PHE A 9 1.541 -0.929 -4.821 1.00 0.00 O ATOM 125 CB PHE A 9 1.447 -2.959 -7.262 1.00 0.00 C ATOM 126 CG PHE A 9 0.772 -3.389 -8.537 1.00 0.00 C ATOM 127 CD1 PHE A 9 -0.028 -4.544 -8.551 1.00 0.00 C ATOM 128 CD2 PHE A 9 0.927 -2.655 -9.727 1.00 0.00 C ATOM 129 CE1 PHE A 9 -0.675 -4.948 -9.726 1.00 0.00 C ATOM 130 CE2 PHE A 9 0.281 -3.060 -10.903 1.00 0.00 C ATOM 131 CZ PHE A 9 -0.520 -4.207 -10.903 1.00 0.00 C ATOM 0 H PHE A 9 -0.018 -0.915 -7.566 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.329 -3.250 -6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.165 -2.166 -7.472 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.008 -3.793 -6.840 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.145 -5.125 -7.648 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.549 -1.772 -9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.294 -5.833 -9.724 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.402 -2.486 -11.810 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.018 -4.520 -11.809 1.00 0.00 H new ATOM 141 N CYS A 10 1.413 -3.066 -4.106 1.00 0.00 N ATOM 142 CA CYS A 10 2.295 -2.878 -2.988 1.00 0.00 C ATOM 143 C CYS A 10 2.602 -4.318 -2.690 1.00 0.00 C ATOM 144 O CYS A 10 2.212 -5.169 -3.487 1.00 0.00 O ATOM 145 CB CYS A 10 1.733 -2.052 -1.787 1.00 0.00 C ATOM 146 SG CYS A 10 0.301 -2.768 -0.932 1.00 0.00 S ATOM 0 H CYS A 10 1.007 -4.000 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 10 3.159 -2.248 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.534 -1.914 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.457 -1.062 -2.150 1.00 0.00 H new ATOM 295 N CYS A 20 -0.687 2.594 2.322 1.00 0.00 N ATOM 296 CA CYS A 20 -1.812 2.522 1.427 1.00 0.00 C ATOM 297 C CYS A 20 -2.824 3.482 1.936 1.00 0.00 C ATOM 298 O CYS A 20 -3.048 3.545 3.141 1.00 0.00 O ATOM 299 CB CYS A 20 -2.456 1.132 1.406 1.00 0.00 C ATOM 300 SG CYS A 20 -1.401 -0.042 0.528 1.00 0.00 S ATOM 0 HA CYS A 20 -1.471 2.746 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.623 0.787 2.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.432 1.184 0.923 1.00 0.00 H new ATOM 305 N CYS A 21 -3.479 4.246 1.030 1.00 0.00 N ATOM 306 CA CYS A 21 -4.356 5.333 1.427 1.00 0.00 C ATOM 307 C CYS A 21 -5.534 4.818 2.218 1.00 0.00 C ATOM 308 O CYS A 21 -5.974 5.436 3.183 1.00 0.00 O ATOM 309 CB CYS A 21 -4.917 6.169 0.243 1.00 0.00 C ATOM 310 SG CYS A 21 -3.670 6.745 -0.957 1.00 0.00 S ATOM 0 H CYS A 21 -3.405 4.116 0.021 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.722 5.984 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.658 5.569 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.439 7.037 0.646 1.00 0.00 H new ATOM 315 N SER A 22 -6.060 3.639 1.829 1.00 0.00 N ATOM 316 CA SER A 22 -7.170 2.982 2.475 1.00 0.00 C ATOM 317 C SER A 22 -6.707 2.040 3.563 1.00 0.00 C ATOM 318 O SER A 22 -7.516 1.312 4.135 1.00 0.00 O ATOM 319 CB SER A 22 -8.018 2.196 1.446 1.00 0.00 C ATOM 320 OG SER A 22 -7.182 1.519 0.504 1.00 0.00 O ATOM 0 H SER A 22 -5.699 3.117 1.030 1.00 0.00 H new ATOM 0 HA SER A 22 -7.780 3.763 2.929 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.647 1.473 1.965 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.685 2.880 0.921 1.00 0.00 H new ATOM 0 HG SER A 22 -6.816 0.708 0.915 1.00 0.00 H new ATOM 326 N GLY A 23 -5.399 2.029 3.897 1.00 0.00 N ATOM 327 CA GLY A 23 -4.916 1.316 5.054 1.00 0.00 C ATOM 328 C GLY A 23 -4.231 0.046 4.668 1.00 0.00 C ATOM 329 O GLY A 23 -3.018 -0.076 4.827 1.00 0.00 O ATOM 0 H GLY A 23 -4.673 2.513 3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.225 1.949 5.610 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.750 1.093 5.720 1.00 0.00 H new ATOM 333 N ALA A 24 -4.985 -0.964 4.178 1.00 0.00 N ATOM 334 CA ALA A 24 -4.433 -2.298 4.047 1.00 0.00 C ATOM 335 C ALA A 24 -3.616 -2.421 2.794 1.00 0.00 C ATOM 336 O ALA A 24 -3.953 -1.831 1.767 1.00 0.00 O ATOM 337 CB ALA A 24 -5.493 -3.413 4.010 1.00 0.00 C ATOM 0 H ALA A 24 -5.955 -0.868 3.877 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.823 -2.430 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.000 -4.380 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.073 -3.394 4.933 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.157 -3.255 3.160 1.00 0.00 H new ATOM 343 N CYS A 25 -2.530 -3.219 2.866 1.00 0.00 N ATOM 344 CA CYS A 25 -1.622 -3.477 1.790 1.00 0.00 C ATOM 345 C CYS A 25 -1.587 -4.966 1.787 1.00 0.00 C ATOM 346 O CYS A 25 -1.388 -5.554 2.848 1.00 0.00 O ATOM 347 CB CYS A 25 -0.183 -2.951 2.079 1.00 0.00 C ATOM 348 SG CYS A 25 1.074 -3.407 0.835 1.00 0.00 S ATOM 0 H CYS A 25 -2.274 -3.710 3.723 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.932 -2.998 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.219 -1.864 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.136 -3.328 3.051 1.00 0.00 H new ATOM 353 N VAL A 26 -1.787 -5.590 0.612 1.00 0.00 N ATOM 354 CA VAL A 26 -1.503 -6.973 0.332 1.00 0.00 C ATOM 355 C VAL A 26 -0.788 -6.774 -0.986 1.00 0.00 C ATOM 356 O VAL A 26 -0.053 -5.804 -1.116 1.00 0.00 O ATOM 357 CB VAL A 26 -2.757 -7.860 0.348 1.00 0.00 C ATOM 358 CG1 VAL A 26 -3.869 -7.355 -0.605 1.00 0.00 C ATOM 359 CG2 VAL A 26 -2.406 -9.361 0.203 1.00 0.00 C ATOM 0 H VAL A 26 -2.171 -5.101 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.914 -7.534 1.058 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.205 -7.769 1.338 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.728 -8.024 -0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.171 -6.350 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.491 -7.336 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.322 -9.952 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.886 -9.523 -0.741 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.763 -9.666 1.029 1.00 0.00 H new ATOM 369 N GLY A 27 -0.986 -7.582 -2.047 1.00 0.00 N ATOM 370 CA GLY A 27 -0.280 -7.387 -3.306 1.00 0.00 C ATOM 371 C GLY A 27 -0.755 -6.162 -4.045 1.00 0.00 C ATOM 372 O GLY A 27 -0.213 -5.772 -5.079 1.00 0.00 O ATOM 0 H GLY A 27 -1.631 -8.372 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.789 -7.299 -3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.418 -8.265 -3.937 1.00 0.00 H new ATOM 376 N VAL A 28 -1.791 -5.505 -3.508 1.00 0.00 N ATOM 377 CA VAL A 28 -2.324 -4.278 -3.984 1.00 0.00 C ATOM 378 C VAL A 28 -2.690 -3.666 -2.676 1.00 0.00 C ATOM 379 O VAL A 28 -2.766 -4.374 -1.671 1.00 0.00 O ATOM 380 CB VAL A 28 -3.557 -4.392 -4.880 1.00 0.00 C ATOM 381 CG1 VAL A 28 -3.104 -4.748 -6.312 1.00 0.00 C ATOM 382 CG2 VAL A 28 -4.567 -5.418 -4.315 1.00 0.00 C ATOM 0 H VAL A 28 -2.287 -5.856 -2.688 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.630 -3.737 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.079 -3.435 -4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.977 -4.832 -6.959 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.445 -3.966 -6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.570 -5.698 -6.299 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.433 -5.477 -4.974 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.093 -6.397 -4.250 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.888 -5.104 -3.322 1.00 0.00 H new ATOM 392 N CYS A 29 -2.934 -2.347 -2.675 1.00 0.00 N ATOM 393 CA CYS A 29 -3.539 -1.656 -1.570 1.00 0.00 C ATOM 394 C CYS A 29 -5.008 -1.943 -1.622 1.00 0.00 C ATOM 395 O CYS A 29 -5.587 -1.989 -2.707 1.00 0.00 O ATOM 396 CB CYS A 29 -3.389 -0.131 -1.686 1.00 0.00 C ATOM 397 SG CYS A 29 -1.698 0.443 -1.409 1.00 0.00 S ATOM 0 H CYS A 29 -2.707 -1.739 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.056 -1.990 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.715 0.185 -2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.051 0.348 -0.965 1.00 0.00 H new ATOM 402 N ALA A 30 -5.648 -2.145 -0.458 1.00 0.00 N ATOM 403 CA ALA A 30 -7.036 -2.509 -0.424 1.00 0.00 C ATOM 404 C ALA A 30 -7.526 -1.961 0.877 1.00 0.00 C ATOM 405 O ALA A 30 -7.051 -0.923 1.339 1.00 0.00 O ATOM 406 CB ALA A 30 -7.257 -4.037 -0.497 1.00 0.00 C ATOM 0 H ALA A 30 -5.210 -2.058 0.459 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.571 -2.112 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.325 -4.252 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.835 -4.422 -1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.767 -4.516 0.350 1.00 0.00 H new ATOM 412 N ASP A 31 -8.473 -2.655 1.519 1.00 0.00 N ATOM 413 CA ASP A 31 -8.938 -2.342 2.829 1.00 0.00 C ATOM 414 C ASP A 31 -9.097 -3.745 3.305 1.00 0.00 C ATOM 415 O ASP A 31 -9.074 -4.666 2.482 1.00 0.00 O ATOM 416 CB ASP A 31 -10.253 -1.512 2.910 1.00 0.00 C ATOM 417 CG ASP A 31 -11.362 -2.023 1.979 1.00 0.00 C ATOM 418 OD1 ASP A 31 -11.921 -3.116 2.259 1.00 0.00 O ATOM 419 OD2 ASP A 31 -11.672 -1.314 0.984 1.00 0.00 O ATOM 0 H ASP A 31 -8.935 -3.468 1.110 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.284 -1.685 3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.618 -1.525 3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.033 -0.473 2.663 1.00 0.00 H new