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 Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 29:sc= 0.302 USER MOD Single : A 132 THR OG1 : rot -81:sc= 0.339 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 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=-0.28) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -8.442 0.061 1.542 1.00 0.00 C HETATM 2 O ACE A 127 -7.877 0.388 0.495 1.00 0.00 O HETATM 3 CH3 ACE A 127 -8.642 -1.416 1.877 1.00 0.00 C HETATM 0 H1 ACE A 127 -8.138 -1.648 2.815 1.00 0.00 H new HETATM 0 H2 ACE A 127 -9.707 -1.626 1.976 1.00 0.00 H new HETATM 0 H3 ACE A 127 -8.224 -2.030 1.079 1.00 0.00 H new ATOM 7 N ALA A 128 -8.901 0.937 2.454 1.00 0.00 N ATOM 8 CA ALA A 128 -8.770 2.412 2.298 1.00 0.00 C ATOM 9 C ALA A 128 -7.374 2.875 2.803 1.00 0.00 C ATOM 10 O ALA A 128 -7.150 3.066 4.003 1.00 0.00 O ATOM 11 CB ALA A 128 -9.922 3.094 3.064 1.00 0.00 C ATOM 0 H ALA A 128 -9.370 0.654 3.315 1.00 0.00 H new ATOM 0 HA ALA A 128 -8.841 2.696 1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.839 4.176 2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.877 2.762 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.866 2.827 4.119 1.00 0.00 H new ATOM 17 N CYS A 129 -6.433 2.989 1.850 1.00 0.00 N ATOM 18 CA CYS A 129 -5.000 3.266 2.131 1.00 0.00 C ATOM 19 C CYS A 129 -4.401 4.182 1.033 1.00 0.00 C ATOM 20 O CYS A 129 -4.739 4.071 -0.152 1.00 0.00 O ATOM 21 CB CYS A 129 -4.291 1.897 2.178 1.00 0.00 C ATOM 22 SG CYS A 129 -2.537 2.010 2.558 1.00 0.00 S ATOM 0 H CYS A 129 -6.639 2.892 0.856 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.871 3.793 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -4.777 1.271 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.415 1.399 1.216 1.00 0.00 H new ATOM 27 N LYS A 130 -3.464 5.062 1.434 1.00 0.00 N ATOM 28 CA LYS A 130 -2.743 5.961 0.495 1.00 0.00 C ATOM 29 C LYS A 130 -1.629 5.159 -0.239 1.00 0.00 C ATOM 30 O LYS A 130 -0.696 4.653 0.394 1.00 0.00 O ATOM 31 CB LYS A 130 -2.180 7.169 1.298 1.00 0.00 C ATOM 32 CG LYS A 130 -1.415 8.254 0.497 1.00 0.00 C ATOM 33 CD LYS A 130 -2.183 8.953 -0.650 1.00 0.00 C ATOM 34 CE LYS A 130 -3.439 9.760 -0.261 1.00 0.00 C ATOM 35 NZ LYS A 130 -3.137 10.958 0.547 1.00 0.00 N ATOM 0 H LYS A 130 -3.183 5.174 2.408 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.414 6.350 -0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.012 7.651 1.812 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.512 6.782 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.082 9.020 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.520 7.796 0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.493 9.625 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -2.479 8.192 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -3.962 10.064 -1.168 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -4.118 9.115 0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -4.022 11.455 0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.664 10.672 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -2.513 11.592 0.008 1.00 0.00 H new ATOM 49 N SER A 131 -1.747 5.066 -1.577 1.00 0.00 N ATOM 50 CA SER A 131 -0.795 4.305 -2.425 1.00 0.00 C ATOM 51 C SER A 131 0.505 5.123 -2.669 1.00 0.00 C ATOM 52 O SER A 131 0.533 6.081 -3.449 1.00 0.00 O ATOM 53 CB SER A 131 -1.488 3.895 -3.749 1.00 0.00 C ATOM 54 OG SER A 131 -1.928 5.018 -4.509 1.00 0.00 O ATOM 0 H SER A 131 -2.499 5.512 -2.103 1.00 0.00 H new ATOM 0 HA SER A 131 -0.498 3.393 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.796 3.304 -4.349 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.342 3.256 -3.525 1.00 0.00 H new ATOM 0 HG SER A 131 -1.349 5.787 -4.322 1.00 0.00 H new ATOM 60 N THR A 132 1.569 4.725 -1.957 1.00 0.00 N ATOM 61 CA THR A 132 2.914 5.346 -2.067 1.00 0.00 C ATOM 62 C THR A 132 3.912 4.171 -1.881 1.00 0.00 C ATOM 63 O THR A 132 4.171 3.732 -0.757 1.00 0.00 O ATOM 64 CB THR A 132 3.086 6.555 -1.091 1.00 0.00 C ATOM 65 OG1 THR A 132 4.392 7.093 -1.258 1.00 0.00 O ATOM 66 CG2 THR A 132 2.877 6.294 0.417 1.00 0.00 C ATOM 0 H THR A 132 1.530 3.960 -1.283 1.00 0.00 H new ATOM 0 HA THR A 132 3.094 5.819 -3.032 1.00 0.00 H new ATOM 0 HB THR A 132 2.279 7.232 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 132 5.035 6.555 -0.750 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.028 7.220 0.971 1.00 0.00 H new ATOM 0 HG22 THR A 132 1.863 5.931 0.586 1.00 0.00 H new ATOM 0 HG23 THR A 132 3.592 5.546 0.759 1.00 0.00 H new ATOM 74 N GLN A 133 4.455 3.656 -3.002 1.00 0.00 N ATOM 75 CA GLN A 133 5.298 2.427 -3.006 1.00 0.00 C ATOM 76 C GLN A 133 6.731 2.737 -2.480 1.00 0.00 C ATOM 77 O GLN A 133 7.573 3.309 -3.180 1.00 0.00 O ATOM 78 CB GLN A 133 5.338 1.803 -4.429 1.00 0.00 C ATOM 79 CG GLN A 133 3.976 1.246 -4.915 1.00 0.00 C ATOM 80 CD GLN A 133 4.056 0.570 -6.292 1.00 0.00 C ATOM 81 OE1 GLN A 133 4.018 1.229 -7.331 1.00 0.00 O ATOM 82 NE2 GLN A 133 4.162 -0.750 -6.334 1.00 0.00 N ATOM 0 H GLN A 133 4.328 4.070 -3.926 1.00 0.00 H new ATOM 0 HA GLN A 133 4.852 1.697 -2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.682 2.558 -5.136 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.072 0.998 -4.440 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.604 0.527 -4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 133 3.252 2.060 -4.958 1.00 0.00 H new ATOM 0 HE21 GLN A 133 4.193 -1.287 -5.467 1.00 0.00 H new ATOM 0 HE22 GLN A 133 4.213 -1.229 -7.233 1.00 0.00 H new ATOM 91 N ASP A 134 6.947 2.367 -1.209 1.00 0.00 N ATOM 92 CA ASP A 134 8.218 2.597 -0.466 1.00 0.00 C ATOM 93 C ASP A 134 8.753 1.246 0.133 1.00 0.00 C ATOM 94 O ASP A 134 7.969 0.297 0.267 1.00 0.00 O ATOM 95 CB ASP A 134 7.960 3.622 0.679 1.00 0.00 C ATOM 96 CG ASP A 134 7.654 5.054 0.211 1.00 0.00 C ATOM 97 OD1 ASP A 134 8.586 5.756 -0.239 1.00 0.00 O ATOM 98 OD2 ASP A 134 6.480 5.477 0.290 1.00 0.00 O ATOM 0 H ASP A 134 6.239 1.891 -0.650 1.00 0.00 H new ATOM 0 HA ASP A 134 8.969 2.992 -1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.125 3.267 1.283 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.835 3.647 1.328 1.00 0.00 H new ATOM 103 N PRO A 135 10.048 1.098 0.561 1.00 0.00 N ATOM 104 CA PRO A 135 10.553 -0.136 1.235 1.00 0.00 C ATOM 105 C PRO A 135 9.787 -0.640 2.500 1.00 0.00 C ATOM 106 O PRO A 135 9.567 -1.849 2.624 1.00 0.00 O ATOM 107 CB PRO A 135 12.025 0.212 1.536 1.00 0.00 C ATOM 108 CG PRO A 135 12.408 1.263 0.497 1.00 0.00 C ATOM 109 CD PRO A 135 11.126 2.071 0.292 1.00 0.00 C ATOM 0 HA PRO A 135 10.404 -0.996 0.582 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.139 0.599 2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.662 -0.669 1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.224 1.893 0.850 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.741 0.801 -0.433 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.076 2.921 0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.062 2.469 -0.721 1.00 0.00 H new ATOM 117 N MET A 136 9.353 0.271 3.396 1.00 0.00 N ATOM 118 CA MET A 136 8.467 -0.074 4.546 1.00 0.00 C ATOM 119 C MET A 136 6.948 -0.253 4.180 1.00 0.00 C ATOM 120 O MET A 136 6.235 -0.921 4.935 1.00 0.00 O ATOM 121 CB MET A 136 8.680 1.030 5.621 1.00 0.00 C ATOM 122 CG MET A 136 8.091 0.743 7.014 1.00 0.00 C ATOM 123 SD MET A 136 8.821 -0.758 7.705 1.00 0.00 S ATOM 124 CE MET A 136 7.923 -0.878 9.264 1.00 0.00 C ATOM 0 H MET A 136 9.600 1.260 3.351 1.00 0.00 H new ATOM 0 HA MET A 136 8.747 -1.059 4.918 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.751 1.200 5.730 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.246 1.958 5.250 1.00 0.00 H new ATOM 0 HG2 MET A 136 8.281 1.587 7.678 1.00 0.00 H new ATOM 0 HG3 MET A 136 7.009 0.630 6.943 1.00 0.00 H new ATOM 0 HE1 MET A 136 8.260 -1.758 9.811 1.00 0.00 H new ATOM 0 HE2 MET A 136 8.110 0.015 9.861 1.00 0.00 H new ATOM 0 HE3 MET A 136 6.855 -0.963 9.063 1.00 0.00 H new ATOM 134 N PHE A 137 6.461 0.304 3.050 1.00 0.00 N ATOM 135 CA PHE A 137 5.049 0.164 2.603 1.00 0.00 C ATOM 136 C PHE A 137 4.876 -1.149 1.783 1.00 0.00 C ATOM 137 O PHE A 137 5.656 -1.441 0.870 1.00 0.00 O ATOM 138 CB PHE A 137 4.665 1.415 1.761 1.00 0.00 C ATOM 139 CG PHE A 137 3.181 1.509 1.350 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.239 2.055 2.228 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.761 1.048 0.096 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.898 2.134 1.860 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.421 1.134 -0.272 1.00 0.00 C ATOM 144 CZ PHE A 137 0.490 1.671 0.612 1.00 0.00 C ATOM 0 H PHE A 137 7.033 0.865 2.418 1.00 0.00 H new ATOM 0 HA PHE A 137 4.385 0.102 3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.924 2.308 2.330 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.275 1.425 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.553 2.417 3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.480 0.624 -0.589 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.175 2.554 2.543 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.104 0.784 -1.243 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.551 1.729 0.329 1.00 0.00 H new ATOM 154 N THR A 138 3.811 -1.901 2.111 1.00 0.00 N ATOM 155 CA THR A 138 3.448 -3.154 1.398 1.00 0.00 C ATOM 156 C THR A 138 2.034 -2.917 0.763 1.00 0.00 C ATOM 157 O THR A 138 1.054 -2.921 1.520 1.00 0.00 O ATOM 158 CB THR A 138 3.494 -4.367 2.378 1.00 0.00 C ATOM 159 OG1 THR A 138 4.785 -4.465 2.975 1.00 0.00 O ATOM 160 CG2 THR A 138 3.220 -5.718 1.692 1.00 0.00 C ATOM 0 H THR A 138 3.176 -1.665 2.873 1.00 0.00 H new ATOM 0 HA THR A 138 4.156 -3.398 0.606 1.00 0.00 H new ATOM 0 HB THR A 138 2.711 -4.178 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 138 4.804 -5.228 3.590 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.267 -6.518 2.431 1.00 0.00 H new ATOM 0 HG22 THR A 138 2.229 -5.701 1.238 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.969 -5.893 0.920 1.00 0.00 H new ATOM 168 N PRO A 139 1.858 -2.736 -0.584 1.00 0.00 N ATOM 169 CA PRO A 139 0.519 -2.585 -1.227 1.00 0.00 C ATOM 170 C PRO A 139 -0.533 -3.711 -0.991 1.00 0.00 C ATOM 171 O PRO A 139 -1.709 -3.408 -0.779 1.00 0.00 O ATOM 172 CB PRO A 139 0.863 -2.411 -2.721 1.00 0.00 C ATOM 173 CG PRO A 139 2.289 -1.863 -2.743 1.00 0.00 C ATOM 174 CD PRO A 139 2.963 -2.519 -1.538 1.00 0.00 C ATOM 0 HA PRO A 139 -0.006 -1.746 -0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 139 0.798 -3.360 -3.253 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.170 -1.725 -3.207 1.00 0.00 H new ATOM 0 HG2 PRO A 139 2.799 -2.118 -3.672 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.299 -0.776 -2.662 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.444 -3.458 -1.812 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.736 -1.877 -1.115 1.00 0.00 H new ATOM 182 N LYS A 140 -0.107 -4.989 -1.014 1.00 0.00 N ATOM 183 CA LYS A 140 -0.978 -6.153 -0.693 1.00 0.00 C ATOM 184 C LYS A 140 -1.225 -6.202 0.844 1.00 0.00 C ATOM 185 O LYS A 140 -0.301 -6.438 1.630 1.00 0.00 O ATOM 186 CB LYS A 140 -0.346 -7.475 -1.202 1.00 0.00 C ATOM 187 CG LYS A 140 -0.328 -7.624 -2.741 1.00 0.00 C ATOM 188 CD LYS A 140 0.265 -8.964 -3.214 1.00 0.00 C ATOM 189 CE LYS A 140 0.273 -9.091 -4.748 1.00 0.00 C ATOM 190 NZ LYS A 140 0.843 -10.379 -5.180 1.00 0.00 N ATOM 0 H LYS A 140 0.849 -5.251 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.935 -6.036 -1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.677 -7.541 -0.831 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.895 -8.314 -0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.345 -7.530 -3.121 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.250 -6.806 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 140 1.284 -9.061 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.311 -9.785 -2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -0.745 -8.997 -5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 140 0.851 -8.273 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 0.833 -10.432 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 1.822 -10.457 -4.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 0.276 -11.158 -4.788 1.00 0.00 H new ATOM 204 N GLY A 141 -2.482 -5.948 1.240 1.00 0.00 N ATOM 205 CA GLY A 141 -2.878 -5.807 2.665 1.00 0.00 C ATOM 206 C GLY A 141 -3.183 -4.359 3.139 1.00 0.00 C ATOM 207 O GLY A 141 -3.993 -4.215 4.059 1.00 0.00 O ATOM 0 H GLY A 141 -3.258 -5.833 0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.762 -6.421 2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -2.080 -6.213 3.287 1.00 0.00 H new ATOM 211 N CYS A 142 -2.588 -3.307 2.531 1.00 0.00 N ATOM 212 CA CYS A 142 -2.939 -1.888 2.821 1.00 0.00 C ATOM 213 C CYS A 142 -3.960 -1.427 1.742 1.00 0.00 C ATOM 214 O CYS A 142 -5.141 -1.262 2.064 1.00 0.00 O ATOM 215 CB CYS A 142 -1.662 -1.015 2.938 1.00 0.00 C ATOM 216 SG CYS A 142 -2.053 0.521 3.812 1.00 0.00 S ATOM 0 H CYS A 142 -1.855 -3.411 1.829 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.420 -1.777 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -0.884 -1.561 3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.271 -0.791 1.946 1.00 0.00 H new ATOM 221 N ASP A 143 -3.528 -1.263 0.472 1.00 0.00 N ATOM 222 CA ASP A 143 -4.426 -0.922 -0.672 1.00 0.00 C ATOM 223 C ASP A 143 -5.418 -2.068 -1.056 1.00 0.00 C ATOM 224 O ASP A 143 -6.597 -1.781 -1.285 1.00 0.00 O ATOM 225 CB ASP A 143 -3.579 -0.517 -1.915 1.00 0.00 C ATOM 226 CG ASP A 143 -2.675 0.718 -1.748 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.160 1.782 -1.303 1.00 0.00 O ATOM 228 OD2 ASP A 143 -1.470 0.623 -2.070 1.00 0.00 O ATOM 0 H ASP A 143 -2.549 -1.362 0.203 1.00 0.00 H new ATOM 0 HA ASP A 143 -5.037 -0.083 -0.340 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.953 -1.365 -2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -4.258 -0.334 -2.748 1.00 0.00 H new ATOM 233 N ASN A 144 -4.960 -3.339 -1.116 1.00 0.00 N ATOM 234 CA ASN A 144 -5.821 -4.507 -1.441 1.00 0.00 C ATOM 235 C ASN A 144 -6.574 -4.960 -0.167 1.00 0.00 C ATOM 236 O ASN A 144 -7.822 -4.874 -0.153 1.00 0.00 O ATOM 237 CB ASN A 144 -4.976 -5.675 -2.023 1.00 0.00 C ATOM 238 CG ASN A 144 -4.252 -5.390 -3.357 1.00 0.00 C ATOM 239 OD1 ASN A 144 -3.112 -4.926 -3.378 1.00 0.00 O ATOM 240 ND2 ASN A 144 -4.892 -5.658 -4.485 1.00 0.00 N ATOM 241 OXT ASN A 144 -5.932 -5.391 0.820 1.00 0.00 O ATOM 0 H ASN A 144 -3.986 -3.587 -0.942 1.00 0.00 H new ATOM 0 HA ASN A 144 -6.545 -4.213 -2.201 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -4.230 -5.961 -1.282 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -5.631 -6.535 -2.165 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -4.441 -5.480 -5.382 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -5.836 -6.042 -4.457 1.00 0.00 H new TER 248 ASN A 144