USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 hydrogens (3 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 131 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 133 GLN : amide:sc= 0.217 X(o=0.22,f=-0.12) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 40:sc= 0.32 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.170 0.152 2.660 1.00 0.00 C HETATM 2 O ACE A 127 -9.630 -0.198 1.607 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.786 -0.888 3.595 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.294 -0.841 4.567 1.00 0.00 H new HETATM 0 H2 ACE A 127 -11.850 -0.683 3.716 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.654 -1.883 3.170 1.00 0.00 H new ATOM 7 N ALA A 128 -10.259 1.427 3.073 1.00 0.00 N ATOM 8 CA ALA A 128 -9.716 2.568 2.293 1.00 0.00 C ATOM 9 C ALA A 128 -8.294 2.924 2.808 1.00 0.00 C ATOM 10 O ALA A 128 -8.135 3.596 3.833 1.00 0.00 O ATOM 11 CB ALA A 128 -10.689 3.758 2.413 1.00 0.00 C ATOM 0 H ALA A 128 -10.704 1.702 3.949 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.624 2.306 1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.302 4.603 1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.664 3.472 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.790 4.041 3.461 1.00 0.00 H new ATOM 17 N CYS A 129 -7.270 2.435 2.083 1.00 0.00 N ATOM 18 CA CYS A 129 -5.842 2.633 2.445 1.00 0.00 C ATOM 19 C CYS A 129 -5.171 3.683 1.511 1.00 0.00 C ATOM 20 O CYS A 129 -5.500 3.794 0.323 1.00 0.00 O ATOM 21 CB CYS A 129 -5.139 1.261 2.365 1.00 0.00 C ATOM 22 SG CYS A 129 -3.548 1.330 3.209 1.00 0.00 S ATOM 0 H CYS A 129 -7.403 1.892 1.230 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.758 3.027 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.767 0.495 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.994 0.978 1.322 1.00 0.00 H new ATOM 27 N LYS A 130 -4.199 4.434 2.062 1.00 0.00 N ATOM 28 CA LYS A 130 -3.440 5.468 1.307 1.00 0.00 C ATOM 29 C LYS A 130 -2.318 4.811 0.446 1.00 0.00 C ATOM 30 O LYS A 130 -1.524 4.007 0.947 1.00 0.00 O ATOM 31 CB LYS A 130 -2.868 6.492 2.331 1.00 0.00 C ATOM 32 CG LYS A 130 -2.073 7.693 1.764 1.00 0.00 C ATOM 33 CD LYS A 130 -2.883 8.659 0.875 1.00 0.00 C ATOM 34 CE LYS A 130 -2.024 9.816 0.335 1.00 0.00 C ATOM 35 NZ LYS A 130 -2.814 10.723 -0.516 1.00 0.00 N ATOM 0 H LYS A 130 -3.913 4.348 3.037 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.096 5.989 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.700 6.884 2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.219 5.953 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.655 8.257 2.598 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.233 7.310 1.185 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.311 8.107 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.716 9.065 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.599 10.375 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -1.188 9.414 -0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -2.205 11.491 -0.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -3.199 10.194 -1.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -3.597 11.125 0.038 1.00 0.00 H new ATOM 49 N SER A 131 -2.258 5.191 -0.846 1.00 0.00 N ATOM 50 CA SER A 131 -1.232 4.684 -1.792 1.00 0.00 C ATOM 51 C SER A 131 0.074 5.507 -1.630 1.00 0.00 C ATOM 52 O SER A 131 0.161 6.668 -2.045 1.00 0.00 O ATOM 53 CB SER A 131 -1.779 4.757 -3.234 1.00 0.00 C ATOM 54 OG SER A 131 -0.854 4.178 -4.148 1.00 0.00 O ATOM 0 H SER A 131 -2.912 5.852 -1.265 1.00 0.00 H new ATOM 0 HA SER A 131 -1.001 3.641 -1.574 1.00 0.00 H new ATOM 0 HB2 SER A 131 -2.734 4.235 -3.294 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.966 5.796 -3.506 1.00 0.00 H new ATOM 0 HG SER A 131 -1.216 4.231 -5.057 1.00 0.00 H new ATOM 60 N THR A 132 1.070 4.873 -0.993 1.00 0.00 N ATOM 61 CA THR A 132 2.401 5.485 -0.741 1.00 0.00 C ATOM 62 C THR A 132 3.436 4.380 -1.098 1.00 0.00 C ATOM 63 O THR A 132 3.959 3.703 -0.211 1.00 0.00 O ATOM 64 CB THR A 132 2.441 6.004 0.733 1.00 0.00 C ATOM 65 OG1 THR A 132 1.461 7.024 0.910 1.00 0.00 O ATOM 66 CG2 THR A 132 3.786 6.613 1.157 1.00 0.00 C ATOM 0 H THR A 132 0.984 3.922 -0.635 1.00 0.00 H new ATOM 0 HA THR A 132 2.628 6.363 -1.345 1.00 0.00 H new ATOM 0 HB THR A 132 2.257 5.122 1.347 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.487 7.346 1.835 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.724 6.947 2.193 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.571 5.862 1.064 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.019 7.463 0.515 1.00 0.00 H new ATOM 74 N GLN A 133 3.732 4.209 -2.405 1.00 0.00 N ATOM 75 CA GLN A 133 4.558 3.074 -2.909 1.00 0.00 C ATOM 76 C GLN A 133 6.072 3.303 -2.616 1.00 0.00 C ATOM 77 O GLN A 133 6.747 4.089 -3.290 1.00 0.00 O ATOM 78 CB GLN A 133 4.311 2.855 -4.432 1.00 0.00 C ATOM 79 CG GLN A 133 2.851 2.573 -4.877 1.00 0.00 C ATOM 80 CD GLN A 133 2.183 1.301 -4.315 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.828 0.314 -3.960 1.00 0.00 O ATOM 82 NE2 GLN A 133 0.862 1.297 -4.248 1.00 0.00 N ATOM 0 H GLN A 133 3.413 4.842 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 133 4.254 2.172 -2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.662 3.740 -4.962 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.932 2.021 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.239 3.430 -4.596 1.00 0.00 H new ATOM 0 HG3 GLN A 133 2.834 2.513 -5.965 1.00 0.00 H new ATOM 0 HE21 GLN A 133 0.334 2.118 -4.544 1.00 0.00 H new ATOM 0 HE22 GLN A 133 0.371 0.473 -3.901 1.00 0.00 H new ATOM 91 N ASP A 134 6.562 2.630 -1.559 1.00 0.00 N ATOM 92 CA ASP A 134 7.958 2.770 -1.050 1.00 0.00 C ATOM 93 C ASP A 134 8.563 1.375 -0.647 1.00 0.00 C ATOM 94 O ASP A 134 7.803 0.415 -0.467 1.00 0.00 O ATOM 95 CB ASP A 134 7.948 3.733 0.179 1.00 0.00 C ATOM 96 CG ASP A 134 7.828 5.220 -0.190 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.690 5.719 -0.331 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.872 5.889 -0.350 1.00 0.00 O ATOM 0 H ASP A 134 6.004 1.966 -1.023 1.00 0.00 H new ATOM 0 HA ASP A 134 8.586 3.180 -1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.117 3.463 0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.864 3.584 0.751 1.00 0.00 H new ATOM 103 N PRO A 135 9.908 1.203 -0.438 1.00 0.00 N ATOM 104 CA PRO A 135 10.507 -0.068 0.074 1.00 0.00 C ATOM 105 C PRO A 135 9.964 -0.637 1.425 1.00 0.00 C ATOM 106 O PRO A 135 9.789 -1.855 1.532 1.00 0.00 O ATOM 107 CB PRO A 135 12.012 0.261 0.145 1.00 0.00 C ATOM 108 CG PRO A 135 12.228 1.371 -0.882 1.00 0.00 C ATOM 109 CD PRO A 135 10.939 2.191 -0.820 1.00 0.00 C ATOM 0 HA PRO A 135 10.240 -0.888 -0.592 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.297 0.589 1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.618 -0.615 -0.088 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.099 1.978 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.394 0.964 -1.880 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.012 2.996 -0.088 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.713 2.653 -1.781 1.00 0.00 H new ATOM 117 N MET A 136 9.668 0.227 2.420 1.00 0.00 N ATOM 118 CA MET A 136 9.007 -0.188 3.694 1.00 0.00 C ATOM 119 C MET A 136 7.460 -0.451 3.583 1.00 0.00 C ATOM 120 O MET A 136 6.913 -1.155 4.438 1.00 0.00 O ATOM 121 CB MET A 136 9.337 0.910 4.746 1.00 0.00 C ATOM 122 CG MET A 136 9.013 0.565 6.213 1.00 0.00 C ATOM 123 SD MET A 136 9.854 -0.950 6.737 1.00 0.00 S ATOM 124 CE MET A 136 11.518 -0.353 7.103 1.00 0.00 C ATOM 0 H MET A 136 9.875 1.225 2.372 1.00 0.00 H new ATOM 0 HA MET A 136 9.399 -1.161 3.989 1.00 0.00 H new ATOM 0 HB2 MET A 136 10.399 1.144 4.675 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.793 1.816 4.479 1.00 0.00 H new ATOM 0 HG2 MET A 136 9.313 1.391 6.857 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.936 0.444 6.331 1.00 0.00 H new ATOM 0 HE1 MET A 136 12.138 -1.185 7.436 1.00 0.00 H new ATOM 0 HE2 MET A 136 11.953 0.087 6.205 1.00 0.00 H new ATOM 0 HE3 MET A 136 11.469 0.401 7.889 1.00 0.00 H new ATOM 134 N PHE A 137 6.770 0.075 2.549 1.00 0.00 N ATOM 135 CA PHE A 137 5.324 -0.171 2.297 1.00 0.00 C ATOM 136 C PHE A 137 5.082 -1.617 1.767 1.00 0.00 C ATOM 137 O PHE A 137 5.880 -2.154 0.991 1.00 0.00 O ATOM 138 CB PHE A 137 4.853 0.898 1.270 1.00 0.00 C ATOM 139 CG PHE A 137 3.350 0.948 0.932 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.474 1.683 1.738 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.871 0.367 -0.250 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.148 1.861 1.351 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.542 0.537 -0.627 1.00 0.00 C ATOM 144 CZ PHE A 137 0.687 1.298 0.164 1.00 0.00 C ATOM 0 H PHE A 137 7.200 0.688 1.857 1.00 0.00 H new ATOM 0 HA PHE A 137 4.753 -0.088 3.221 1.00 0.00 H new ATOM 0 HB2 PHE A 137 5.146 1.878 1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.401 0.737 0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.827 2.114 2.663 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.536 -0.215 -0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.477 2.436 1.972 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.175 0.078 -1.533 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.337 1.452 -0.143 1.00 0.00 H new ATOM 154 N THR A 138 3.952 -2.209 2.192 1.00 0.00 N ATOM 155 CA THR A 138 3.522 -3.563 1.749 1.00 0.00 C ATOM 156 C THR A 138 2.285 -3.388 0.802 1.00 0.00 C ATOM 157 O THR A 138 1.192 -3.120 1.317 1.00 0.00 O ATOM 158 CB THR A 138 3.206 -4.503 2.956 1.00 0.00 C ATOM 159 OG1 THR A 138 2.276 -3.904 3.857 1.00 0.00 O ATOM 160 CG2 THR A 138 4.454 -4.909 3.760 1.00 0.00 C ATOM 0 H THR A 138 3.308 -1.771 2.850 1.00 0.00 H new ATOM 0 HA THR A 138 4.335 -4.049 1.209 1.00 0.00 H new ATOM 0 HB THR A 138 2.779 -5.399 2.505 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.586 -3.430 3.348 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.161 -5.561 4.583 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.150 -5.437 3.109 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.936 -4.016 4.159 1.00 0.00 H new ATOM 168 N PRO A 139 2.378 -3.543 -0.556 1.00 0.00 N ATOM 169 CA PRO A 139 1.204 -3.455 -1.473 1.00 0.00 C ATOM 170 C PRO A 139 0.015 -4.435 -1.231 1.00 0.00 C ATOM 171 O PRO A 139 -1.142 -4.025 -1.351 1.00 0.00 O ATOM 172 CB PRO A 139 1.836 -3.639 -2.869 1.00 0.00 C ATOM 173 CG PRO A 139 3.288 -3.199 -2.711 1.00 0.00 C ATOM 174 CD PRO A 139 3.653 -3.635 -1.294 1.00 0.00 C ATOM 0 HA PRO A 139 0.693 -2.505 -1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.772 -4.677 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.321 -3.036 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.932 -3.672 -3.453 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.395 -2.122 -2.837 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.052 -4.649 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.414 -2.987 -0.860 1.00 0.00 H new ATOM 182 N LYS A 140 0.307 -5.705 -0.881 1.00 0.00 N ATOM 183 CA LYS A 140 -0.720 -6.731 -0.553 1.00 0.00 C ATOM 184 C LYS A 140 -1.345 -6.406 0.836 1.00 0.00 C ATOM 185 O LYS A 140 -0.667 -6.465 1.868 1.00 0.00 O ATOM 186 CB LYS A 140 -0.056 -8.137 -0.621 1.00 0.00 C ATOM 187 CG LYS A 140 -1.013 -9.345 -0.768 1.00 0.00 C ATOM 188 CD LYS A 140 -1.746 -9.789 0.518 1.00 0.00 C ATOM 189 CE LYS A 140 -2.610 -11.056 0.361 1.00 0.00 C ATOM 190 NZ LYS A 140 -3.823 -10.839 -0.453 1.00 0.00 N ATOM 0 H LYS A 140 1.263 -6.055 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.539 -6.725 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.638 -8.147 -1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 140 0.537 -8.279 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.761 -9.101 -1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -0.441 -10.192 -1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.007 -9.964 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -2.382 -8.972 0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -2.010 -11.842 -0.097 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -2.903 -11.412 1.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -4.359 -11.727 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -4.415 -10.110 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -3.550 -10.527 -1.407 1.00 0.00 H new ATOM 204 N GLY A 141 -2.637 -6.040 0.818 1.00 0.00 N ATOM 205 CA GLY A 141 -3.369 -5.570 2.022 1.00 0.00 C ATOM 206 C GLY A 141 -3.632 -4.042 2.103 1.00 0.00 C ATOM 207 O GLY A 141 -4.597 -3.660 2.771 1.00 0.00 O ATOM 0 H GLY A 141 -3.209 -6.059 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.328 -6.087 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.806 -5.869 2.906 1.00 0.00 H new ATOM 211 N CYS A 142 -2.818 -3.181 1.449 1.00 0.00 N ATOM 212 CA CYS A 142 -3.041 -1.714 1.410 1.00 0.00 C ATOM 213 C CYS A 142 -3.437 -1.328 -0.044 1.00 0.00 C ATOM 214 O CYS A 142 -4.638 -1.273 -0.324 1.00 0.00 O ATOM 215 CB CYS A 142 -1.815 -0.979 2.003 1.00 0.00 C ATOM 216 SG CYS A 142 -2.086 0.805 1.953 1.00 0.00 S ATOM 0 H CYS A 142 -1.990 -3.481 0.934 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.869 -1.395 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.648 -1.302 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -0.918 -1.235 1.439 1.00 0.00 H new ATOM 221 N ASP A 143 -2.472 -1.056 -0.951 1.00 0.00 N ATOM 222 CA ASP A 143 -2.765 -0.656 -2.356 1.00 0.00 C ATOM 223 C ASP A 143 -1.855 -1.493 -3.289 1.00 0.00 C ATOM 224 O ASP A 143 -0.631 -1.324 -3.291 1.00 0.00 O ATOM 225 CB ASP A 143 -2.534 0.866 -2.576 1.00 0.00 C ATOM 226 CG ASP A 143 -3.547 1.760 -1.850 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.353 2.017 -0.643 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.536 2.203 -2.475 1.00 0.00 O ATOM 0 H ASP A 143 -1.476 -1.105 -0.738 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.814 -0.847 -2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.530 1.124 -2.239 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.576 1.079 -3.644 1.00 0.00 H new ATOM 233 N ASN A 144 -2.467 -2.381 -4.094 1.00 0.00 N ATOM 234 CA ASN A 144 -1.733 -3.244 -5.059 1.00 0.00 C ATOM 235 C ASN A 144 -1.525 -2.467 -6.380 1.00 0.00 C ATOM 236 O ASN A 144 -0.366 -2.099 -6.675 1.00 0.00 O ATOM 237 CB ASN A 144 -2.492 -4.579 -5.299 1.00 0.00 C ATOM 238 CG ASN A 144 -2.443 -5.578 -4.124 1.00 0.00 C ATOM 239 OD1 ASN A 144 -3.205 -5.473 -3.162 1.00 0.00 O ATOM 240 ND2 ASN A 144 -1.553 -6.558 -4.176 1.00 0.00 N ATOM 241 OXT ASN A 144 -2.506 -2.214 -7.118 1.00 0.00 O ATOM 0 H ASN A 144 -3.477 -2.526 -4.100 1.00 0.00 H new ATOM 0 HA ASN A 144 -0.758 -3.501 -4.645 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -3.535 -4.352 -5.520 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -2.077 -5.061 -6.184 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -1.494 -7.234 -3.415 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -0.927 -6.636 -4.977 1.00 0.00 H new TER 248 ASN A 144