USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 4 SER OG : rot -44:sc= 0.125 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.733 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 1.781 4.853 1.673 1.00 0.00 N ATOM 11 CA CYS A 2 0.947 3.657 1.600 1.00 0.00 C ATOM 12 C CYS A 2 0.733 3.179 0.165 1.00 0.00 C ATOM 13 O CYS A 2 0.297 2.049 -0.051 1.00 0.00 O ATOM 14 CB CYS A 2 -0.401 3.903 2.277 1.00 0.00 C ATOM 15 SG CYS A 2 -0.629 2.959 3.819 1.00 0.00 S ATOM 0 HA CYS A 2 1.481 2.867 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.500 4.967 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.199 3.644 1.582 1.00 0.00 H new ATOM 20 N CYS A 3 1.116 3.986 -0.814 1.00 0.00 N ATOM 21 CA CYS A 3 1.047 3.557 -2.207 1.00 0.00 C ATOM 22 C CYS A 3 2.325 2.829 -2.604 1.00 0.00 C ATOM 23 O CYS A 3 2.363 2.124 -3.607 1.00 0.00 O ATOM 24 CB CYS A 3 0.824 4.747 -3.145 1.00 0.00 C ATOM 25 SG CYS A 3 -0.827 5.504 -3.017 1.00 0.00 S ATOM 0 H CYS A 3 1.474 4.931 -0.675 1.00 0.00 H new ATOM 0 HA CYS A 3 0.199 2.878 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.576 5.507 -2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.982 4.419 -4.172 1.00 0.00 H new ATOM 30 N SER A 4 3.382 3.027 -1.826 1.00 0.00 N ATOM 31 CA SER A 4 4.665 2.415 -2.133 1.00 0.00 C ATOM 32 C SER A 4 4.922 1.202 -1.238 1.00 0.00 C ATOM 33 O SER A 4 6.004 0.618 -1.265 1.00 0.00 O ATOM 34 CB SER A 4 5.790 3.442 -1.973 1.00 0.00 C ATOM 35 OG SER A 4 6.962 3.030 -2.656 1.00 0.00 O ATOM 0 H SER A 4 3.375 3.603 -0.984 1.00 0.00 H new ATOM 0 HA SER A 4 4.642 2.073 -3.168 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.462 4.407 -2.358 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.012 3.580 -0.915 1.00 0.00 H new ATOM 0 HG SER A 4 7.126 2.080 -2.480 1.00 0.00 H new ATOM 41 N THR A 5 3.918 0.811 -0.469 1.00 0.00 N ATOM 42 CA THR A 5 4.030 -0.370 0.374 1.00 0.00 C ATOM 43 C THR A 5 2.927 -1.363 0.021 1.00 0.00 C ATOM 44 O THR A 5 1.741 -1.035 0.098 1.00 0.00 O ATOM 45 CB THR A 5 3.979 0.014 1.861 1.00 0.00 C ATOM 46 OG1 THR A 5 3.861 -1.134 2.684 1.00 0.00 O ATOM 47 CG2 THR A 5 2.843 0.945 2.213 1.00 0.00 C ATOM 0 H THR A 5 3.020 1.291 -0.411 1.00 0.00 H new ATOM 0 HA THR A 5 4.994 -0.845 0.192 1.00 0.00 H new ATOM 0 HB THR A 5 4.920 0.534 2.042 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.832 -0.861 3.625 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.874 1.170 3.279 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.941 1.870 1.644 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.893 0.468 1.970 1.00 0.00 H new ATOM 55 N PRO A 6 3.315 -2.542 -0.503 1.00 0.00 N ATOM 56 CA PRO A 6 2.371 -3.554 -0.998 1.00 0.00 C ATOM 57 C PRO A 6 1.216 -3.877 -0.034 1.00 0.00 C ATOM 58 O PRO A 6 0.063 -3.881 -0.460 1.00 0.00 O ATOM 59 CB PRO A 6 3.257 -4.780 -1.227 1.00 0.00 C ATOM 60 CG PRO A 6 4.602 -4.213 -1.543 1.00 0.00 C ATOM 61 CD PRO A 6 4.720 -2.931 -0.758 1.00 0.00 C ATOM 0 HA PRO A 6 1.855 -3.200 -1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.292 -5.416 -0.342 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.882 -5.394 -2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.392 -4.911 -1.267 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.702 -4.024 -2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.269 -3.081 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.251 -2.164 -1.322 1.00 0.00 H new ATOM 69 N PRO A 7 1.482 -4.180 1.265 1.00 0.00 N ATOM 70 CA PRO A 7 0.422 -4.569 2.216 1.00 0.00 C ATOM 71 C PRO A 7 -0.683 -3.522 2.368 1.00 0.00 C ATOM 72 O PRO A 7 -1.832 -3.861 2.657 1.00 0.00 O ATOM 73 CB PRO A 7 1.166 -4.738 3.546 1.00 0.00 C ATOM 74 CG PRO A 7 2.576 -5.021 3.159 1.00 0.00 C ATOM 75 CD PRO A 7 2.820 -4.242 1.899 1.00 0.00 C ATOM 0 HA PRO A 7 -0.093 -5.466 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.096 -3.837 4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.746 -5.554 4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.266 -4.717 3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.730 -6.088 2.995 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.210 -3.247 2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.547 -4.738 1.255 1.00 0.00 H new ATOM 83 N CYS A 8 -0.343 -2.255 2.172 1.00 0.00 N ATOM 84 CA CYS A 8 -1.321 -1.187 2.319 1.00 0.00 C ATOM 85 C CYS A 8 -1.878 -0.797 0.962 1.00 0.00 C ATOM 86 O CYS A 8 -3.022 -0.356 0.842 1.00 0.00 O ATOM 87 CB CYS A 8 -0.693 0.028 3.009 1.00 0.00 C ATOM 88 SG CYS A 8 -1.839 1.424 3.269 1.00 0.00 S ATOM 0 H CYS A 8 0.593 -1.944 1.913 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.139 -1.549 2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.295 -0.284 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.151 0.373 2.412 1.00 0.00 H new ATOM 93 N ALA A 9 -1.101 -1.078 -0.069 1.00 0.00 N ATOM 94 CA ALA A 9 -1.535 -0.856 -1.432 1.00 0.00 C ATOM 95 C ALA A 9 -2.615 -1.858 -1.821 1.00 0.00 C ATOM 96 O ALA A 9 -3.374 -1.626 -2.757 1.00 0.00 O ATOM 97 CB ALA A 9 -0.353 -0.956 -2.373 1.00 0.00 C ATOM 0 H ALA A 9 -0.160 -1.463 0.016 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.959 0.145 -1.506 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.688 -0.788 -3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.389 -0.204 -2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.091 -1.948 -2.295 1.00 0.00 H new ATOM 103 N VAL A 10 -2.706 -2.952 -1.061 1.00 0.00 N ATOM 104 CA VAL A 10 -3.729 -3.963 -1.299 1.00 0.00 C ATOM 105 C VAL A 10 -5.109 -3.417 -0.960 1.00 0.00 C ATOM 106 O VAL A 10 -6.090 -3.708 -1.649 1.00 0.00 O ATOM 107 CB VAL A 10 -3.465 -5.249 -0.475 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.585 -6.264 -0.660 1.00 0.00 C ATOM 109 CG2 VAL A 10 -2.133 -5.874 -0.859 1.00 0.00 C ATOM 0 H VAL A 10 -2.084 -3.157 -0.279 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.689 -4.220 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.430 -4.961 0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.370 -7.155 -0.069 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.528 -5.829 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.659 -6.536 -1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.970 -6.775 -0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.144 -6.132 -1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.329 -5.163 -0.667 1.00 0.00 H new ATOM 119 N LEU A 11 -5.164 -2.554 0.047 1.00 0.00 N ATOM 120 CA LEU A 11 -6.405 -1.885 0.403 1.00 0.00 C ATOM 121 C LEU A 11 -6.877 -1.037 -0.766 1.00 0.00 C ATOM 122 O LEU A 11 -7.841 -1.364 -1.458 1.00 0.00 O ATOM 123 CB LEU A 11 -6.190 -0.990 1.613 1.00 0.00 C ATOM 124 CG LEU A 11 -5.736 -1.740 2.845 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.118 -0.792 3.860 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.894 -2.501 3.467 1.00 0.00 C ATOM 0 H LEU A 11 -4.365 -2.303 0.629 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.156 -2.638 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.448 -0.230 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.119 -0.467 1.838 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.975 -2.458 2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.799 -1.355 4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.256 -0.295 3.415 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.855 -0.045 4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.546 -3.034 4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.679 -1.800 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.289 -3.216 2.745 1.00 0.00 H new ATOM 138 N TYR A 12 -6.093 0.001 -1.001 1.00 0.00 N ATOM 139 CA TYR A 12 -6.277 0.951 -2.086 1.00 0.00 C ATOM 140 C TYR A 12 -5.337 2.102 -1.798 1.00 0.00 C ATOM 141 O TYR A 12 -5.788 3.207 -1.494 1.00 0.00 O ATOM 142 CB TYR A 12 -7.723 1.460 -2.154 1.00 0.00 C ATOM 143 CG TYR A 12 -8.098 2.063 -3.487 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.712 1.456 -4.674 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.847 3.227 -3.559 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.060 1.993 -5.894 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.199 3.776 -4.778 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.803 3.152 -5.942 1.00 0.00 C ATOM 149 OH TYR A 12 -9.157 3.681 -7.160 1.00 0.00 O ATOM 0 H TYR A 12 -5.281 0.214 -0.421 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.067 0.479 -3.046 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.399 0.633 -1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.872 2.207 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.129 0.547 -4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.161 3.713 -2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.752 1.508 -6.808 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.779 4.686 -4.818 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.680 4.498 -7.022 1.00 0.00 H new ATOM 159 N CYS A 13 -4.078 1.734 -1.553 1.00 0.00 N ATOM 160 CA CYS A 13 -3.125 2.637 -0.918 1.00 0.00 C ATOM 161 C CYS A 13 -3.522 2.846 0.538 1.00 0.00 C ATOM 162 O CYS A 13 -3.187 3.858 1.146 1.00 0.00 O ATOM 163 CB CYS A 13 -3.038 3.982 -1.641 1.00 0.00 C ATOM 164 SG CYS A 13 -2.095 3.931 -3.196 1.00 0.00 S ATOM 0 H CYS A 13 -3.698 0.817 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.137 2.179 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.048 4.334 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.579 4.712 -0.974 1.00 0.00 H new