USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 Set 1.1: A 128 SER OG : rot -4:sc= 0.279 USER MOD Set 1.2: A 131 THR OG1 : rot 104:sc= 0.537 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 140 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 143 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.247 -2.497 9.172 1.00 0.00 N ATOM 8 CA SER A 128 -0.657 -3.085 7.938 1.00 0.00 C ATOM 9 C SER A 128 -0.399 -2.014 6.832 1.00 0.00 C ATOM 10 O SER A 128 -0.903 -0.885 6.888 1.00 0.00 O ATOM 11 CB SER A 128 -1.592 -4.223 7.452 1.00 0.00 C ATOM 12 OG SER A 128 -2.852 -3.735 6.997 1.00 0.00 O ATOM 0 HA SER A 128 0.327 -3.495 8.166 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.105 -4.770 6.645 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.752 -4.930 8.266 1.00 0.00 H new ATOM 0 HG SER A 128 -2.899 -2.767 7.141 1.00 0.00 H new ATOM 18 N CYS A 129 0.386 -2.398 5.804 1.00 0.00 N ATOM 19 CA CYS A 129 0.695 -1.522 4.638 1.00 0.00 C ATOM 20 C CYS A 129 -0.563 -1.125 3.806 1.00 0.00 C ATOM 21 O CYS A 129 -0.822 0.074 3.665 1.00 0.00 O ATOM 22 CB CYS A 129 1.762 -2.212 3.763 1.00 0.00 C ATOM 23 SG CYS A 129 2.224 -1.134 2.395 1.00 0.00 S ATOM 0 H CYS A 129 0.825 -3.317 5.752 1.00 0.00 H new ATOM 0 HA CYS A 129 1.084 -0.579 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.640 -2.448 4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.375 -3.156 3.379 1.00 0.00 H new ATOM 28 N ALA A 130 -1.340 -2.104 3.294 1.00 0.00 N ATOM 29 CA ALA A 130 -2.600 -1.835 2.564 1.00 0.00 C ATOM 30 C ALA A 130 -3.779 -1.760 3.571 1.00 0.00 C ATOM 31 O ALA A 130 -4.300 -2.779 4.037 1.00 0.00 O ATOM 32 CB ALA A 130 -2.814 -2.930 1.503 1.00 0.00 C ATOM 0 H ALA A 130 -1.115 -3.096 3.373 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.546 -0.875 2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.741 -2.737 0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.978 -2.927 0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.875 -3.903 1.991 1.00 0.00 H new ATOM 38 N THR A 131 -4.156 -0.517 3.911 1.00 0.00 N ATOM 39 CA THR A 131 -5.276 -0.212 4.844 1.00 0.00 C ATOM 40 C THR A 131 -6.099 0.933 4.174 1.00 0.00 C ATOM 41 O THR A 131 -7.225 0.684 3.734 1.00 0.00 O ATOM 42 CB THR A 131 -4.737 0.097 6.279 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.978 -1.007 6.765 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.844 0.362 7.313 1.00 0.00 C ATOM 0 H THR A 131 -3.695 0.317 3.549 1.00 0.00 H new ATOM 0 HA THR A 131 -5.941 -1.060 5.005 1.00 0.00 H new ATOM 0 HB THR A 131 -4.136 1.000 6.171 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.023 -0.795 6.714 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.393 0.569 8.284 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.438 1.220 6.999 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.487 -0.515 7.391 1.00 0.00 H new ATOM 52 N THR A 132 -5.537 2.159 4.078 1.00 0.00 N ATOM 53 CA THR A 132 -6.166 3.301 3.359 1.00 0.00 C ATOM 54 C THR A 132 -5.713 3.230 1.866 1.00 0.00 C ATOM 55 O THR A 132 -4.530 3.020 1.569 1.00 0.00 O ATOM 56 CB THR A 132 -5.754 4.643 4.041 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.075 4.612 5.430 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.458 5.881 3.457 1.00 0.00 C ATOM 0 H THR A 132 -4.635 2.389 4.495 1.00 0.00 H new ATOM 0 HA THR A 132 -7.254 3.248 3.399 1.00 0.00 H new ATOM 0 HB THR A 132 -4.682 4.731 3.862 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.810 5.459 5.846 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.120 6.774 3.983 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.217 5.971 2.398 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.536 5.776 3.576 1.00 0.00 H new ATOM 66 N VAL A 133 -6.670 3.435 0.937 1.00 0.00 N ATOM 67 CA VAL A 133 -6.410 3.359 -0.533 1.00 0.00 C ATOM 68 C VAL A 133 -5.812 4.731 -0.985 1.00 0.00 C ATOM 69 O VAL A 133 -6.541 5.671 -1.317 1.00 0.00 O ATOM 70 CB VAL A 133 -7.709 2.951 -1.318 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.465 2.817 -2.842 1.00 0.00 C ATOM 72 CG2 VAL A 133 -8.360 1.628 -0.839 1.00 0.00 C ATOM 0 H VAL A 133 -7.638 3.656 1.172 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.687 2.576 -0.761 1.00 0.00 H new ATOM 0 HB VAL A 133 -8.391 3.774 -1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.395 2.534 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.119 3.771 -3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.710 2.052 -3.024 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -9.249 1.424 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.649 0.810 -0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -8.640 1.719 0.211 1.00 0.00 H new ATOM 82 N ASP A 134 -4.469 4.809 -0.970 1.00 0.00 N ATOM 83 CA ASP A 134 -3.699 6.032 -1.315 1.00 0.00 C ATOM 84 C ASP A 134 -2.248 5.587 -1.648 1.00 0.00 C ATOM 85 O ASP A 134 -1.607 4.857 -0.881 1.00 0.00 O ATOM 86 CB ASP A 134 -3.666 7.069 -0.150 1.00 0.00 C ATOM 87 CG ASP A 134 -4.877 8.006 -0.034 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.433 8.527 -1.001 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.246 8.215 1.269 1.00 0.00 O ATOM 0 H ASP A 134 -3.875 4.019 -0.716 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.182 6.523 -2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.564 6.525 0.789 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.771 7.680 -0.262 1.00 0.00 H new ATOM 95 N ALA A 135 -1.717 6.085 -2.781 1.00 0.00 N ATOM 96 CA ALA A 135 -0.311 5.818 -3.205 1.00 0.00 C ATOM 97 C ALA A 135 0.789 6.417 -2.268 1.00 0.00 C ATOM 98 O ALA A 135 1.782 5.732 -2.007 1.00 0.00 O ATOM 99 CB ALA A 135 -0.135 6.334 -4.645 1.00 0.00 C ATOM 0 H ALA A 135 -2.236 6.678 -3.428 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.161 4.740 -3.142 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.887 6.149 -4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.830 5.815 -5.305 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.338 7.405 -4.675 1.00 0.00 H new ATOM 105 N LYS A 136 0.613 7.656 -1.753 1.00 0.00 N ATOM 106 CA LYS A 136 1.511 8.252 -0.719 1.00 0.00 C ATOM 107 C LYS A 136 1.459 7.545 0.681 1.00 0.00 C ATOM 108 O LYS A 136 2.486 7.508 1.365 1.00 0.00 O ATOM 109 CB LYS A 136 1.268 9.786 -0.609 1.00 0.00 C ATOM 110 CG LYS A 136 -0.070 10.331 -0.043 1.00 0.00 C ATOM 111 CD LYS A 136 -1.260 10.341 -1.031 1.00 0.00 C ATOM 112 CE LYS A 136 -2.571 10.915 -0.459 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.531 12.374 -0.245 1.00 0.00 N ATOM 0 H LYS A 136 -0.149 8.273 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 136 2.529 8.077 -1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.069 10.196 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.389 10.204 -1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.347 9.733 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.094 11.349 0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.979 10.921 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.443 9.321 -1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.389 10.678 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.791 10.423 0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.443 12.693 0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -1.771 12.606 0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.351 12.853 -1.150 1.00 0.00 H new ATOM 126 N PHE A 137 0.302 6.977 1.092 1.00 0.00 N ATOM 127 CA PHE A 137 0.186 6.130 2.315 1.00 0.00 C ATOM 128 C PHE A 137 1.004 4.796 2.223 1.00 0.00 C ATOM 129 O PHE A 137 1.699 4.459 3.184 1.00 0.00 O ATOM 130 CB PHE A 137 -1.332 5.868 2.558 1.00 0.00 C ATOM 131 CG PHE A 137 -1.696 5.088 3.838 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.894 5.763 5.048 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.857 3.696 3.798 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.243 5.057 6.198 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.196 2.993 4.950 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.393 3.673 6.148 1.00 0.00 C ATOM 0 H PHE A 137 -0.579 7.089 0.591 1.00 0.00 H new ATOM 0 HA PHE A 137 0.624 6.659 3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.845 6.830 2.586 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.726 5.322 1.701 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.776 6.836 5.091 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.717 3.166 2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.397 5.583 7.128 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.306 1.919 4.914 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.663 3.127 7.040 1.00 0.00 H new ATOM 146 N ARG A 138 0.898 4.060 1.098 1.00 0.00 N ATOM 147 CA ARG A 138 1.531 2.730 0.913 1.00 0.00 C ATOM 148 C ARG A 138 3.005 2.882 0.401 1.00 0.00 C ATOM 149 O ARG A 138 3.179 3.383 -0.717 1.00 0.00 O ATOM 150 CB ARG A 138 0.703 1.909 -0.108 1.00 0.00 C ATOM 151 CG ARG A 138 -0.727 1.542 0.350 1.00 0.00 C ATOM 152 CD ARG A 138 -1.592 0.971 -0.782 1.00 0.00 C ATOM 153 NE ARG A 138 -2.920 0.576 -0.258 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.953 0.166 -1.013 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.927 0.109 -2.343 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.058 -0.203 -0.393 1.00 0.00 N ATOM 0 H ARG A 138 0.368 4.371 0.284 1.00 0.00 H new ATOM 0 HA ARG A 138 1.554 2.214 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.636 2.475 -1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.243 0.989 -0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.668 0.812 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.211 2.430 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.710 1.714 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.097 0.108 -1.229 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.061 0.618 0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.086 0.387 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.748 -0.213 -2.856 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.106 -0.171 0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.864 -0.520 -0.932 1.00 0.00 H new ATOM 169 N PRO A 139 4.082 2.454 1.128 1.00 0.00 N ATOM 170 CA PRO A 139 5.486 2.560 0.645 1.00 0.00 C ATOM 171 C PRO A 139 5.846 1.546 -0.484 1.00 0.00 C ATOM 172 O PRO A 139 5.264 0.457 -0.575 1.00 0.00 O ATOM 173 CB PRO A 139 6.323 2.327 1.923 1.00 0.00 C ATOM 174 CG PRO A 139 5.357 2.477 3.098 1.00 0.00 C ATOM 175 CD PRO A 139 4.012 2.023 2.535 1.00 0.00 C ATOM 0 HA PRO A 139 5.675 3.524 0.172 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.777 1.336 1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.136 3.049 1.993 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.662 1.863 3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.314 3.508 3.450 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.881 0.944 2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.177 2.488 3.059 1.00 0.00 H new ATOM 183 N ASN A 140 6.841 1.907 -1.319 1.00 0.00 N ATOM 184 CA ASN A 140 7.292 1.060 -2.457 1.00 0.00 C ATOM 185 C ASN A 140 8.124 -0.148 -1.929 1.00 0.00 C ATOM 186 O ASN A 140 9.216 0.018 -1.375 1.00 0.00 O ATOM 187 CB ASN A 140 8.086 1.954 -3.451 1.00 0.00 C ATOM 188 CG ASN A 140 8.455 1.275 -4.787 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.519 0.673 -4.923 1.00 0.00 O ATOM 190 ND2 ASN A 140 7.592 1.355 -5.789 1.00 0.00 N ATOM 0 H ASN A 140 7.354 2.784 -1.231 1.00 0.00 H new ATOM 0 HA ASN A 140 6.441 0.636 -2.990 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.497 2.846 -3.665 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.003 2.287 -2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 140 7.807 0.915 -6.684 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.712 1.857 -5.666 1.00 0.00 H new ATOM 197 N GLY A 141 7.556 -1.355 -2.095 1.00 0.00 N ATOM 198 CA GLY A 141 8.123 -2.606 -1.535 1.00 0.00 C ATOM 199 C GLY A 141 7.910 -2.765 -0.008 1.00 0.00 C ATOM 200 O GLY A 141 8.881 -3.003 0.714 1.00 0.00 O ATOM 0 H GLY A 141 6.693 -1.497 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.673 -3.457 -2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 141 9.192 -2.636 -1.748 1.00 0.00 H new ATOM 204 N CYS A 142 6.651 -2.652 0.463 1.00 0.00 N ATOM 205 CA CYS A 142 6.314 -2.722 1.906 1.00 0.00 C ATOM 206 C CYS A 142 5.772 -4.114 2.339 1.00 0.00 C ATOM 207 O CYS A 142 5.141 -4.836 1.557 1.00 0.00 O ATOM 208 CB CYS A 142 5.260 -1.634 2.185 1.00 0.00 C ATOM 209 SG CYS A 142 3.695 -2.000 1.365 1.00 0.00 S ATOM 0 H CYS A 142 5.841 -2.510 -0.140 1.00 0.00 H new ATOM 0 HA CYS A 142 7.223 -2.562 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.098 -1.551 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.633 -0.669 1.843 1.00 0.00 H new ATOM 214 N THR A 143 5.994 -4.450 3.624 1.00 0.00 N ATOM 215 CA THR A 143 5.467 -5.697 4.247 1.00 0.00 C ATOM 216 C THR A 143 4.071 -5.406 4.886 1.00 0.00 C ATOM 217 O THR A 143 3.911 -4.463 5.669 1.00 0.00 O ATOM 218 CB THR A 143 6.513 -6.286 5.246 1.00 0.00 C ATOM 219 OG1 THR A 143 6.043 -7.548 5.707 1.00 0.00 O ATOM 220 CG2 THR A 143 6.856 -5.438 6.490 1.00 0.00 C ATOM 0 H THR A 143 6.540 -3.873 4.264 1.00 0.00 H new ATOM 0 HA THR A 143 5.312 -6.469 3.493 1.00 0.00 H new ATOM 0 HB THR A 143 7.434 -6.333 4.666 1.00 0.00 H new ATOM 0 HG1 THR A 143 6.692 -7.930 6.334 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.593 -5.964 7.097 1.00 0.00 H new ATOM 0 HG22 THR A 143 7.264 -4.478 6.175 1.00 0.00 H new ATOM 0 HG23 THR A 143 5.953 -5.273 7.078 1.00 0.00 H new ATOM 228 N ASP A 144 3.071 -6.241 4.544 1.00 0.00 N ATOM 229 CA ASP A 144 1.679 -6.090 5.042 1.00 0.00 C ATOM 230 C ASP A 144 1.541 -6.769 6.430 1.00 0.00 C ATOM 231 O ASP A 144 1.352 -6.134 7.466 1.00 0.00 O ATOM 232 CB ASP A 144 0.709 -6.643 3.961 1.00 0.00 C ATOM 233 CG ASP A 144 -0.777 -6.410 4.270 1.00 0.00 C ATOM 234 OD1 ASP A 144 -1.494 -7.244 4.823 1.00 0.00 O ATOM 235 OD2 ASP A 144 -1.202 -5.171 3.869 1.00 0.00 O ATOM 236 OXT ASP A 144 1.654 -8.138 6.376 1.00 0.00 O ATOM 0 H ASP A 144 3.198 -7.037 3.919 1.00 0.00 H new ATOM 0 HA ASP A 144 1.418 -5.044 5.201 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.947 -6.179 3.004 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.881 -7.713 3.848 1.00 0.00 H new