USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ -175:sc= 1.31 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -28:sc= 0.991 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.256 0.560 -2.847 1.00 0.00 N ATOM 2 CA GLY A 1 -6.449 1.432 -3.738 1.00 0.00 C ATOM 3 C GLY A 1 -5.477 0.625 -4.566 1.00 0.00 C ATOM 4 O GLY A 1 -5.845 -0.419 -5.096 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.971 1.133 -2.355 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.730 -0.172 -3.414 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.634 0.107 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.111 1.994 -4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.902 2.160 -3.139 1.00 0.00 H new ATOM 10 N CYS A 2 -4.239 1.089 -4.670 1.00 0.00 N ATOM 11 CA CYS A 2 -3.231 0.386 -5.434 1.00 0.00 C ATOM 12 C CYS A 2 -2.399 -0.492 -4.510 1.00 0.00 C ATOM 13 O CYS A 2 -2.644 -1.692 -4.388 1.00 0.00 O ATOM 14 CB CYS A 2 -2.354 1.378 -6.218 1.00 0.00 C ATOM 15 SG CYS A 2 -1.450 2.628 -5.229 1.00 0.00 S ATOM 0 H CYS A 2 -3.913 1.951 -4.232 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.721 -0.259 -6.163 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.626 0.808 -6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.988 1.902 -6.933 1.00 0.00 H new ATOM 20 N CYS A 3 -1.441 0.114 -3.835 1.00 0.00 N ATOM 21 CA CYS A 3 -0.589 -0.604 -2.899 1.00 0.00 C ATOM 22 C CYS A 3 -1.281 -0.799 -1.562 1.00 0.00 C ATOM 23 O CYS A 3 -0.717 -0.526 -0.510 1.00 0.00 O ATOM 24 CB CYS A 3 0.737 0.122 -2.702 1.00 0.00 C ATOM 25 SG CYS A 3 1.975 -0.207 -3.993 1.00 0.00 S ATOM 0 H CYS A 3 -1.230 1.109 -3.917 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.389 -1.586 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.547 1.195 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.153 -0.163 -1.736 1.00 0.00 H new ATOM 30 N SER A 4 -2.494 -1.301 -1.621 1.00 0.00 N ATOM 31 CA SER A 4 -3.271 -1.573 -0.428 1.00 0.00 C ATOM 32 C SER A 4 -2.792 -2.873 0.206 1.00 0.00 C ATOM 33 O SER A 4 -3.062 -3.157 1.369 1.00 0.00 O ATOM 34 CB SER A 4 -4.755 -1.645 -0.781 1.00 0.00 C ATOM 35 OG SER A 4 -5.221 -0.391 -1.268 1.00 0.00 O ATOM 0 H SER A 4 -2.970 -1.532 -2.493 1.00 0.00 H new ATOM 0 HA SER A 4 -3.134 -0.767 0.293 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.917 -2.416 -1.535 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.329 -1.934 0.099 1.00 0.00 H new ATOM 0 HG SER A 4 -4.682 0.331 -0.882 1.00 0.00 H new ATOM 41 N THR A 5 -2.070 -3.653 -0.585 1.00 0.00 N ATOM 42 CA THR A 5 -1.529 -4.919 -0.139 1.00 0.00 C ATOM 43 C THR A 5 -0.025 -4.796 0.119 1.00 0.00 C ATOM 44 O THR A 5 0.718 -4.278 -0.719 1.00 0.00 O ATOM 45 CB THR A 5 -1.795 -6.006 -1.197 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.186 -6.000 -1.546 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.401 -7.386 -0.688 1.00 0.00 C ATOM 0 H THR A 5 -1.845 -3.422 -1.553 1.00 0.00 H new ATOM 0 HA THR A 5 -2.020 -5.200 0.793 1.00 0.00 H new ATOM 0 HB THR A 5 -1.188 -5.785 -2.075 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.357 -6.690 -2.221 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.602 -8.129 -1.459 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.339 -7.394 -0.444 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.980 -7.624 0.204 1.00 0.00 H new ATOM 55 N PRO A 6 0.442 -5.259 1.287 1.00 0.00 N ATOM 56 CA PRO A 6 1.861 -5.200 1.654 1.00 0.00 C ATOM 57 C PRO A 6 2.706 -6.185 0.840 1.00 0.00 C ATOM 58 O PRO A 6 2.167 -7.104 0.220 1.00 0.00 O ATOM 59 CB PRO A 6 1.857 -5.587 3.137 1.00 0.00 C ATOM 60 CG PRO A 6 0.637 -6.421 3.309 1.00 0.00 C ATOM 61 CD PRO A 6 -0.379 -5.874 2.346 1.00 0.00 C ATOM 0 HA PRO A 6 2.299 -4.221 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.756 -6.142 3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.826 -4.705 3.776 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.849 -7.469 3.099 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.270 -6.369 4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.020 -6.661 1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.031 -5.142 2.824 1.00 0.00 H new ATOM 69 N PRO A 7 4.038 -6.005 0.808 1.00 0.00 N ATOM 70 CA PRO A 7 4.748 -4.950 1.509 1.00 0.00 C ATOM 71 C PRO A 7 5.148 -3.787 0.602 1.00 0.00 C ATOM 72 O PRO A 7 6.325 -3.600 0.297 1.00 0.00 O ATOM 73 CB PRO A 7 5.989 -5.697 1.996 1.00 0.00 C ATOM 74 CG PRO A 7 6.221 -6.787 0.981 1.00 0.00 C ATOM 75 CD PRO A 7 4.996 -6.846 0.092 1.00 0.00 C ATOM 0 HA PRO A 7 4.146 -4.483 2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.849 -5.030 2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.832 -6.113 2.991 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.114 -6.579 0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.382 -7.745 1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.202 -6.464 -0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.630 -7.866 -0.026 1.00 0.00 H new ATOM 83 N CYS A 8 4.175 -2.999 0.182 1.00 0.00 N ATOM 84 CA CYS A 8 4.458 -1.856 -0.674 1.00 0.00 C ATOM 85 C CYS A 8 4.774 -0.641 0.167 1.00 0.00 C ATOM 86 O CYS A 8 4.447 -0.579 1.353 1.00 0.00 O ATOM 87 CB CYS A 8 3.292 -1.535 -1.601 1.00 0.00 C ATOM 88 SG CYS A 8 3.702 -0.360 -2.940 1.00 0.00 S ATOM 0 H CYS A 8 3.190 -3.125 0.416 1.00 0.00 H new ATOM 0 HA CYS A 8 5.319 -2.119 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.929 -2.462 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.474 -1.123 -1.009 1.00 0.00 H new ATOM 93 N ALA A 9 5.404 0.318 -0.467 1.00 0.00 N ATOM 94 CA ALA A 9 5.784 1.560 0.183 1.00 0.00 C ATOM 95 C ALA A 9 4.579 2.473 0.323 1.00 0.00 C ATOM 96 O ALA A 9 4.413 3.162 1.326 1.00 0.00 O ATOM 97 CB ALA A 9 6.886 2.249 -0.604 1.00 0.00 C ATOM 0 H ALA A 9 5.671 0.264 -1.450 1.00 0.00 H new ATOM 0 HA ALA A 9 6.161 1.332 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.162 3.179 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.756 1.595 -0.660 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.531 2.468 -1.611 1.00 0.00 H new ATOM 103 N VAL A 10 3.729 2.460 -0.694 1.00 0.00 N ATOM 104 CA VAL A 10 2.529 3.287 -0.686 1.00 0.00 C ATOM 105 C VAL A 10 1.352 2.492 -0.148 1.00 0.00 C ATOM 106 O VAL A 10 0.299 2.415 -0.784 1.00 0.00 O ATOM 107 CB VAL A 10 2.161 3.809 -2.087 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.400 5.126 -1.987 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.396 3.959 -2.965 1.00 0.00 C ATOM 0 H VAL A 10 3.846 1.889 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 10 2.746 4.143 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 10 1.510 3.072 -2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.149 5.478 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.484 4.975 -1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.022 5.868 -1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.102 4.329 -3.947 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.087 4.664 -2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.885 2.991 -3.074 1.00 0.00 H new ATOM 119 N LEU A 11 1.542 1.890 1.017 1.00 0.00 N ATOM 120 CA LEU A 11 0.509 1.082 1.649 1.00 0.00 C ATOM 121 C LEU A 11 -0.764 1.900 1.862 1.00 0.00 C ATOM 122 O LEU A 11 -1.870 1.363 1.913 1.00 0.00 O ATOM 123 CB LEU A 11 1.015 0.530 2.983 1.00 0.00 C ATOM 124 CG LEU A 11 0.093 -0.484 3.666 1.00 0.00 C ATOM 125 CD1 LEU A 11 -0.075 -1.723 2.802 1.00 0.00 C ATOM 126 CD2 LEU A 11 0.638 -0.859 5.035 1.00 0.00 C ATOM 0 H LEU A 11 2.411 1.947 1.548 1.00 0.00 H new ATOM 0 HA LEU A 11 0.272 0.248 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.985 0.060 2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.177 1.365 3.665 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.886 -0.024 3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.734 -2.431 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.510 -1.442 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.898 -2.186 2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.029 -1.580 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.629 -1.299 4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.705 0.034 5.657 1.00 0.00 H new ATOM 138 N TYR A 12 -0.594 3.208 1.971 1.00 0.00 N ATOM 139 CA TYR A 12 -1.717 4.108 2.170 1.00 0.00 C ATOM 140 C TYR A 12 -2.224 4.632 0.833 1.00 0.00 C ATOM 141 O TYR A 12 -2.311 5.837 0.604 1.00 0.00 O ATOM 142 CB TYR A 12 -1.311 5.257 3.101 1.00 0.00 C ATOM 143 CG TYR A 12 -2.468 6.112 3.575 1.00 0.00 C ATOM 144 CD1 TYR A 12 -3.632 5.532 4.065 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.392 7.498 3.531 1.00 0.00 C ATOM 146 CE1 TYR A 12 -4.688 6.311 4.496 1.00 0.00 C ATOM 147 CE2 TYR A 12 -3.444 8.283 3.961 1.00 0.00 C ATOM 148 CZ TYR A 12 -4.589 7.685 4.442 1.00 0.00 C ATOM 149 OH TYR A 12 -5.639 8.465 4.869 1.00 0.00 O ATOM 0 H TYR A 12 0.314 3.670 1.925 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.532 3.560 2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.801 4.842 3.970 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.593 5.893 2.583 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.712 4.456 4.109 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.496 7.969 3.155 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.587 5.846 4.873 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.370 9.360 3.921 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.407 9.411 4.765 1.00 0.00 H new ATOM 159 N CYS A 13 -2.554 3.711 -0.053 1.00 0.00 N ATOM 160 CA CYS A 13 -3.049 4.065 -1.365 1.00 0.00 C ATOM 161 C CYS A 13 -4.572 3.991 -1.393 1.00 0.00 C ATOM 162 O CYS A 13 -5.150 2.903 -1.481 1.00 0.00 O ATOM 163 CB CYS A 13 -2.449 3.135 -2.420 1.00 0.00 C ATOM 164 SG CYS A 13 -2.861 3.592 -4.135 1.00 0.00 S ATOM 0 H CYS A 13 -2.487 2.707 0.116 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.749 5.088 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.365 3.127 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.796 2.119 -2.233 1.00 0.00 H new HETATM 169 N NH2 A 14 -5.225 5.142 -1.305 1.00 0.00 N TER 172 NH2 A 14