USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 1 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 1 HIS N :NH3+ -152:sc= 0.0459 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA HIS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C HIS A 1 1.454 1.008 -2.216 1.00 0.00 C ATOM 4 O HIS A 1 0.547 1.752 -1.849 1.00 0.00 O ATOM 5 CB HIS A 1 2.156 -1.412 -1.829 1.00 0.00 C ATOM 6 CG HIS A 1 3.565 -1.936 -1.970 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.461 -1.972 -0.915 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.223 -2.446 -3.051 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.603 -2.481 -1.353 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.454 -2.774 -2.677 1.00 0.00 N ATOM 0 H1 HIS A 1 1.953 -0.276 0.782 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.948 0.953 0.178 1.00 0.00 H new ATOM 0 H3 HIS A 1 0.538 -0.677 -0.068 1.00 0.00 H new ATOM 0 HA HIS A 1 3.100 0.313 -1.056 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.589 -2.091 -1.193 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.677 -1.418 -2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.812 -2.563 -4.043 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.495 -2.637 -0.765 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.170 -3.178 -3.280 1.00 0.00 H new ATOM 18 N LYS A 2 1.970 0.998 -3.437 1.00 0.00 N ATOM 19 CA LYS A 2 1.479 1.902 -4.463 1.00 0.00 C ATOM 20 C LYS A 2 0.076 1.467 -4.892 1.00 0.00 C ATOM 21 O LYS A 2 -0.696 2.271 -5.411 1.00 0.00 O ATOM 22 CB LYS A 2 2.476 1.991 -5.620 1.00 0.00 C ATOM 23 CG LYS A 2 3.383 3.213 -5.470 1.00 0.00 C ATOM 24 CD LYS A 2 4.857 2.820 -5.587 1.00 0.00 C ATOM 25 CE LYS A 2 5.662 3.913 -6.292 1.00 0.00 C ATOM 26 NZ LYS A 2 6.492 4.656 -5.318 1.00 0.00 N ATOM 0 H LYS A 2 2.722 0.379 -3.738 1.00 0.00 H new ATOM 0 HA LYS A 2 1.392 2.914 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.082 1.086 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.937 2.048 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.137 3.949 -6.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.205 3.686 -4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.270 2.643 -4.594 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.945 1.885 -6.140 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.299 3.468 -7.056 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.986 4.600 -6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.032 5.394 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.878 5.097 -4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.150 4.000 -4.851 1.00 0.00 H new ATOM 39 N THR A 3 -0.211 0.194 -4.659 1.00 0.00 N ATOM 40 CA THR A 3 -1.507 -0.358 -5.015 1.00 0.00 C ATOM 41 C THR A 3 -2.593 0.194 -4.090 1.00 0.00 C ATOM 42 O THR A 3 -3.752 0.310 -4.487 1.00 0.00 O ATOM 43 CB THR A 3 -1.396 -1.884 -4.980 1.00 0.00 C ATOM 44 OG1 THR A 3 -0.336 -2.176 -5.887 1.00 0.00 O ATOM 45 CG2 THR A 3 -2.615 -2.573 -5.597 1.00 0.00 C ATOM 0 H THR A 3 0.432 -0.470 -4.228 1.00 0.00 H new ATOM 0 HA THR A 3 -1.801 -0.062 -6.022 1.00 0.00 H new ATOM 0 HB THR A 3 -1.274 -2.216 -3.949 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.195 -3.145 -5.924 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.486 -3.654 -5.547 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.511 -2.289 -5.046 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.717 -2.268 -6.638 1.00 0.00 H new ATOM 53 N ASP A 4 -2.181 0.519 -2.873 1.00 0.00 N ATOM 54 CA ASP A 4 -3.105 1.055 -1.889 1.00 0.00 C ATOM 55 C ASP A 4 -3.351 2.537 -2.180 1.00 0.00 C ATOM 56 O ASP A 4 -4.370 3.093 -1.775 1.00 0.00 O ATOM 57 CB ASP A 4 -2.531 0.941 -0.475 1.00 0.00 C ATOM 58 CG ASP A 4 -3.564 0.681 0.623 1.00 0.00 C ATOM 59 OD1 ASP A 4 -3.750 -0.461 1.069 1.00 0.00 O ATOM 60 OD2 ASP A 4 -4.204 1.726 1.028 1.00 0.00 O ATOM 0 H ASP A 4 -1.220 0.421 -2.547 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.031 0.483 -1.950 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.797 0.135 -0.461 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.997 1.862 -0.240 1.00 0.00 H new ATOM 66 N SER A 5 -2.399 3.135 -2.882 1.00 0.00 N ATOM 67 CA SER A 5 -2.499 4.542 -3.233 1.00 0.00 C ATOM 68 C SER A 5 -3.542 4.733 -4.336 1.00 0.00 C ATOM 69 O SER A 5 -4.076 5.827 -4.507 1.00 0.00 O ATOM 70 CB SER A 5 -1.145 5.095 -3.680 1.00 0.00 C ATOM 71 OG SER A 5 -1.080 6.513 -3.553 1.00 0.00 O ATOM 0 H SER A 5 -1.555 2.671 -3.217 1.00 0.00 H new ATOM 0 HA SER A 5 -2.812 5.095 -2.347 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.353 4.641 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.964 4.815 -4.718 1.00 0.00 H new ATOM 0 HG SER A 5 -0.200 6.828 -3.847 1.00 0.00 H new ATOM 77 N PHE A 6 -3.799 3.651 -5.057 1.00 0.00 N ATOM 78 CA PHE A 6 -4.768 3.686 -6.139 1.00 0.00 C ATOM 79 C PHE A 6 -6.198 3.704 -5.594 1.00 0.00 C ATOM 80 O PHE A 6 -7.129 4.093 -6.298 1.00 0.00 O ATOM 81 CB PHE A 6 -4.564 2.413 -6.963 1.00 0.00 C ATOM 82 CG PHE A 6 -4.432 2.660 -8.467 1.00 0.00 C ATOM 83 CD1 PHE A 6 -5.362 3.410 -9.118 1.00 0.00 C ATOM 84 CD2 PHE A 6 -3.384 2.130 -9.153 1.00 0.00 C ATOM 85 CE1 PHE A 6 -5.239 3.639 -10.513 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.262 2.359 -10.549 1.00 0.00 C ATOM 87 CZ PHE A 6 -4.192 3.108 -11.200 1.00 0.00 C ATOM 0 H PHE A 6 -3.353 2.745 -4.913 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.625 4.585 -6.738 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.668 1.903 -6.609 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.404 1.741 -6.788 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.194 3.831 -8.573 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.645 1.535 -8.636 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.977 4.235 -11.029 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.430 1.938 -11.094 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.099 3.281 -12.262 1.00 0.00 H new ATOM 97 N VAL A 7 -6.327 3.278 -4.346 1.00 0.00 N ATOM 98 CA VAL A 7 -7.627 3.240 -3.699 1.00 0.00 C ATOM 99 C VAL A 7 -8.177 4.663 -3.584 1.00 0.00 C ATOM 100 O VAL A 7 -9.384 4.858 -3.454 1.00 0.00 O ATOM 101 CB VAL A 7 -7.519 2.530 -2.348 1.00 0.00 C ATOM 102 CG1 VAL A 7 -8.831 2.634 -1.568 1.00 0.00 C ATOM 103 CG2 VAL A 7 -7.102 1.069 -2.528 1.00 0.00 C ATOM 0 H VAL A 7 -5.552 2.956 -3.766 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.334 2.666 -4.297 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.744 3.030 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.727 2.121 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.068 3.683 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.634 2.171 -2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.033 0.588 -1.553 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.844 0.551 -3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.132 1.026 -3.024 1.00 0.00 H new ATOM 113 N GLY A 8 -7.264 5.622 -3.638 1.00 0.00 N ATOM 114 CA GLY A 8 -7.642 7.022 -3.541 1.00 0.00 C ATOM 115 C GLY A 8 -8.637 7.398 -4.641 1.00 0.00 C ATOM 116 O GLY A 8 -9.312 8.422 -4.548 1.00 0.00 O ATOM 0 H GLY A 8 -6.263 5.457 -3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.084 7.216 -2.564 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.754 7.649 -3.619 1.00 0.00 H new ATOM 120 N LEU A 9 -8.697 6.549 -5.656 1.00 0.00 N ATOM 121 CA LEU A 9 -9.598 6.780 -6.772 1.00 0.00 C ATOM 122 C LEU A 9 -11.044 6.663 -6.286 1.00 0.00 C ATOM 123 O LEU A 9 -11.961 7.179 -6.924 1.00 0.00 O ATOM 124 CB LEU A 9 -9.262 5.843 -7.935 1.00 0.00 C ATOM 125 CG LEU A 9 -10.010 6.104 -9.244 1.00 0.00 C ATOM 126 CD1 LEU A 9 -9.054 6.596 -10.332 1.00 0.00 C ATOM 127 CD2 LEU A 9 -10.792 4.865 -9.685 1.00 0.00 C ATOM 0 H LEU A 9 -8.136 5.700 -5.729 1.00 0.00 H new ATOM 0 HA LEU A 9 -9.472 7.791 -7.161 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.192 5.909 -8.132 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.466 4.819 -7.621 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.736 6.898 -9.070 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.611 6.774 -11.252 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.581 7.523 -10.009 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.288 5.842 -10.512 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.314 5.077 -10.618 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.103 4.034 -9.836 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.517 4.599 -8.916 1.00 0.00 H new ATOM 139 N MET A 10 -11.204 5.982 -5.161 1.00 0.00 N ATOM 140 CA MET A 10 -12.523 5.791 -4.583 1.00 0.00 C ATOM 141 C MET A 10 -12.968 7.034 -3.811 1.00 0.00 C ATOM 142 O MET A 10 -13.905 6.973 -3.016 1.00 0.00 O ATOM 143 CB MET A 10 -12.497 4.586 -3.639 1.00 0.00 C ATOM 144 CG MET A 10 -13.440 3.486 -4.130 1.00 0.00 C ATOM 145 SD MET A 10 -13.856 2.392 -2.781 1.00 0.00 S ATOM 146 CE MET A 10 -15.426 1.770 -3.360 1.00 0.00 C ATOM 0 H MET A 10 -10.442 5.556 -4.634 1.00 0.00 H new ATOM 0 HA MET A 10 -13.232 5.615 -5.392 1.00 0.00 H new ATOM 0 HB2 MET A 10 -11.482 4.196 -3.569 1.00 0.00 H new ATOM 0 HB3 MET A 10 -12.788 4.899 -2.636 1.00 0.00 H new ATOM 0 HG2 MET A 10 -14.346 3.930 -4.542 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.967 2.922 -4.934 1.00 0.00 H new ATOM 0 HE1 MET A 10 -15.830 1.067 -2.631 1.00 0.00 H new ATOM 0 HE2 MET A 10 -16.121 2.600 -3.488 1.00 0.00 H new ATOM 0 HE3 MET A 10 -15.287 1.263 -4.315 1.00 0.00 H new TER 156 MET A 10