USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 SER OG : rot 35:sc= 0.276 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 133 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 40:sc= 0.323 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 129 -6.768 2.546 1.356 1.00 0.00 N ATOM 18 CA CYS A 129 -5.333 2.819 1.623 1.00 0.00 C ATOM 19 C CYS A 129 -4.766 3.812 0.578 1.00 0.00 C ATOM 20 O CYS A 129 -5.062 3.725 -0.621 1.00 0.00 O ATOM 21 CB CYS A 129 -4.594 1.467 1.565 1.00 0.00 C ATOM 22 SG CYS A 129 -2.825 1.620 1.878 1.00 0.00 S ATOM 0 HA CYS A 129 -5.200 3.280 2.602 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.030 0.789 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -4.747 1.017 0.584 1.00 0.00 H new ATOM 27 N LYS A 130 -3.904 4.732 1.047 1.00 0.00 N ATOM 28 CA LYS A 130 -3.176 5.682 0.165 1.00 0.00 C ATOM 29 C LYS A 130 -1.924 4.966 -0.419 1.00 0.00 C ATOM 30 O LYS A 130 -1.106 4.419 0.330 1.00 0.00 O ATOM 31 CB LYS A 130 -2.804 6.947 0.991 1.00 0.00 C ATOM 32 CG LYS A 130 -2.078 8.088 0.237 1.00 0.00 C ATOM 33 CD LYS A 130 -2.906 8.775 -0.873 1.00 0.00 C ATOM 34 CE LYS A 130 -2.161 9.887 -1.636 1.00 0.00 C ATOM 35 NZ LYS A 130 -1.931 11.101 -0.828 1.00 0.00 N ATOM 0 H LYS A 130 -3.689 4.843 2.038 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.796 6.002 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -3.720 7.353 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -2.173 6.635 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -1.773 8.844 0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -1.167 7.686 -0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -3.231 8.018 -1.587 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -3.806 9.199 -0.427 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -1.201 9.501 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.734 10.154 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -1.426 11.808 -1.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -2.845 11.492 -0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -1.360 10.859 0.007 1.00 0.00 H new ATOM 49 N SER A 131 -1.783 4.999 -1.759 1.00 0.00 N ATOM 50 CA SER A 131 -0.645 4.361 -2.472 1.00 0.00 C ATOM 51 C SER A 131 0.639 5.227 -2.322 1.00 0.00 C ATOM 52 O SER A 131 0.817 6.251 -2.990 1.00 0.00 O ATOM 53 CB SER A 131 -1.032 4.105 -3.949 1.00 0.00 C ATOM 54 OG SER A 131 -1.349 5.305 -4.649 1.00 0.00 O ATOM 0 H SER A 131 -2.447 5.464 -2.379 1.00 0.00 H new ATOM 0 HA SER A 131 -0.420 3.392 -2.026 1.00 0.00 H new ATOM 0 HB2 SER A 131 -0.208 3.601 -4.454 1.00 0.00 H new ATOM 0 HB3 SER A 131 -1.888 3.431 -3.985 1.00 0.00 H new ATOM 0 HG SER A 131 -0.777 6.033 -4.327 1.00 0.00 H new ATOM 60 N THR A 132 1.501 4.794 -1.389 1.00 0.00 N ATOM 61 CA THR A 132 2.751 5.507 -1.019 1.00 0.00 C ATOM 62 C THR A 132 3.863 4.428 -1.121 1.00 0.00 C ATOM 63 O THR A 132 4.143 3.720 -0.150 1.00 0.00 O ATOM 64 CB THR A 132 2.554 6.143 0.393 1.00 0.00 C ATOM 65 OG1 THR A 132 1.500 7.102 0.346 1.00 0.00 O ATOM 66 CG2 THR A 132 3.791 6.873 0.933 1.00 0.00 C ATOM 0 H THR A 132 1.356 3.933 -0.861 1.00 0.00 H new ATOM 0 HA THR A 132 3.025 6.343 -1.662 1.00 0.00 H new ATOM 0 HB THR A 132 2.336 5.305 1.055 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.378 7.498 1.234 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.569 7.285 1.917 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.622 6.172 1.012 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.062 7.681 0.254 1.00 0.00 H new ATOM 74 N GLN A 133 4.483 4.309 -2.311 1.00 0.00 N ATOM 75 CA GLN A 133 5.374 3.164 -2.649 1.00 0.00 C ATOM 76 C GLN A 133 6.784 3.323 -2.010 1.00 0.00 C ATOM 77 O GLN A 133 7.616 4.111 -2.472 1.00 0.00 O ATOM 78 CB GLN A 133 5.471 3.005 -4.197 1.00 0.00 C ATOM 79 CG GLN A 133 4.142 2.803 -4.972 1.00 0.00 C ATOM 80 CD GLN A 133 3.348 1.537 -4.602 1.00 0.00 C ATOM 81 OE1 GLN A 133 3.756 0.416 -4.905 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.203 1.687 -3.953 1.00 0.00 N ATOM 0 H GLN A 133 4.387 4.992 -3.063 1.00 0.00 H new ATOM 0 HA GLN A 133 4.937 2.257 -2.230 1.00 0.00 H new ATOM 0 HB2 GLN A 133 5.965 3.890 -4.598 1.00 0.00 H new ATOM 0 HB3 GLN A 133 6.119 2.155 -4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 133 3.507 3.672 -4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 133 4.364 2.773 -6.039 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.875 2.621 -3.707 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.650 0.869 -3.699 1.00 0.00 H new ATOM 91 N ASP A 134 7.003 2.577 -0.913 1.00 0.00 N ATOM 92 CA ASP A 134 8.271 2.597 -0.127 1.00 0.00 C ATOM 93 C ASP A 134 8.704 1.139 0.270 1.00 0.00 C ATOM 94 O ASP A 134 7.848 0.245 0.301 1.00 0.00 O ATOM 95 CB ASP A 134 8.079 3.464 1.154 1.00 0.00 C ATOM 96 CG ASP A 134 8.094 4.977 0.891 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.028 5.547 0.574 1.00 0.00 O ATOM 98 OD2 ASP A 134 9.176 5.597 0.991 1.00 0.00 O ATOM 0 H ASP A 134 6.306 1.935 -0.536 1.00 0.00 H new ATOM 0 HA ASP A 134 9.058 3.031 -0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 134 7.132 3.196 1.623 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.868 3.221 1.866 1.00 0.00 H new ATOM 103 N PRO A 135 9.993 0.841 0.638 1.00 0.00 N ATOM 104 CA PRO A 135 10.421 -0.505 1.129 1.00 0.00 C ATOM 105 C PRO A 135 9.656 -1.116 2.346 1.00 0.00 C ATOM 106 O PRO A 135 9.362 -2.315 2.325 1.00 0.00 O ATOM 107 CB PRO A 135 11.921 -0.307 1.426 1.00 0.00 C ATOM 108 CG PRO A 135 12.360 0.849 0.530 1.00 0.00 C ATOM 109 CD PRO A 135 11.136 1.764 0.475 1.00 0.00 C ATOM 0 HA PRO A 135 10.190 -1.255 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 135 12.086 -0.074 2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.488 -1.212 1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 135 13.226 1.366 0.943 1.00 0.00 H new ATOM 0 HG3 PRO A 135 12.641 0.499 -0.463 1.00 0.00 H new ATOM 0 HD2 PRO A 135 11.161 2.512 1.267 1.00 0.00 H new ATOM 0 HD3 PRO A 135 11.082 2.303 -0.471 1.00 0.00 H new ATOM 117 N MET A 136 9.309 -0.303 3.366 1.00 0.00 N ATOM 118 CA MET A 136 8.446 -0.745 4.503 1.00 0.00 C ATOM 119 C MET A 136 6.913 -0.838 4.167 1.00 0.00 C ATOM 120 O MET A 136 6.195 -1.564 4.862 1.00 0.00 O ATOM 121 CB MET A 136 8.725 0.229 5.683 1.00 0.00 C ATOM 122 CG MET A 136 8.188 -0.217 7.055 1.00 0.00 C ATOM 123 SD MET A 136 8.661 0.977 8.327 1.00 0.00 S ATOM 124 CE MET A 136 10.304 0.393 8.799 1.00 0.00 C ATOM 0 H MET A 136 9.611 0.669 3.433 1.00 0.00 H new ATOM 0 HA MET A 136 8.706 -1.772 4.760 1.00 0.00 H new ATOM 0 HB2 MET A 136 9.802 0.374 5.764 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.290 1.199 5.441 1.00 0.00 H new ATOM 0 HG2 MET A 136 7.102 -0.308 7.017 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.582 -1.202 7.306 1.00 0.00 H new ATOM 0 HE1 MET A 136 10.711 1.040 9.576 1.00 0.00 H new ATOM 0 HE2 MET A 136 10.233 -0.627 9.177 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.961 0.413 7.929 1.00 0.00 H new ATOM 134 N PHE A 137 6.420 -0.148 3.115 1.00 0.00 N ATOM 135 CA PHE A 137 5.008 -0.229 2.658 1.00 0.00 C ATOM 136 C PHE A 137 4.797 -1.515 1.804 1.00 0.00 C ATOM 137 O PHE A 137 5.605 -1.837 0.925 1.00 0.00 O ATOM 138 CB PHE A 137 4.689 1.059 1.847 1.00 0.00 C ATOM 139 CG PHE A 137 3.228 1.225 1.386 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.288 1.847 2.215 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.840 0.802 0.108 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.984 2.049 1.770 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.534 1.001 -0.332 1.00 0.00 C ATOM 144 CZ PHE A 137 0.610 1.629 0.497 1.00 0.00 C ATOM 0 H PHE A 137 6.990 0.485 2.554 1.00 0.00 H new ATOM 0 HA PHE A 137 4.328 -0.293 3.508 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.957 1.923 2.455 1.00 0.00 H new ATOM 0 HB3 PHE A 137 5.331 1.078 0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.575 2.172 3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.557 0.319 -0.539 1.00 0.00 H new ATOM 0 HE1 PHE A 137 0.263 2.532 2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.239 0.668 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.400 1.791 0.152 1.00 0.00 H new ATOM 154 N THR A 138 3.678 -2.212 2.069 1.00 0.00 N ATOM 155 CA THR A 138 3.294 -3.447 1.335 1.00 0.00 C ATOM 156 C THR A 138 1.976 -3.154 0.541 1.00 0.00 C ATOM 157 O THR A 138 0.912 -3.133 1.170 1.00 0.00 O ATOM 158 CB THR A 138 3.140 -4.673 2.291 1.00 0.00 C ATOM 159 OG1 THR A 138 2.249 -4.388 3.369 1.00 0.00 O ATOM 160 CG2 THR A 138 4.473 -5.157 2.891 1.00 0.00 C ATOM 0 H THR A 138 3.012 -1.943 2.793 1.00 0.00 H new ATOM 0 HA THR A 138 4.087 -3.718 0.638 1.00 0.00 H new ATOM 0 HB THR A 138 2.738 -5.466 1.660 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.487 -3.870 3.035 1.00 0.00 H new ATOM 0 HG21 THR A 138 4.290 -6.010 3.544 1.00 0.00 H new ATOM 0 HG22 THR A 138 5.147 -5.453 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.927 -4.350 3.467 1.00 0.00 H new ATOM 168 N PRO A 139 1.969 -2.949 -0.814 1.00 0.00 N ATOM 169 CA PRO A 139 0.718 -2.789 -1.615 1.00 0.00 C ATOM 170 C PRO A 139 -0.317 -3.954 -1.542 1.00 0.00 C ATOM 171 O PRO A 139 -1.520 -3.700 -1.456 1.00 0.00 O ATOM 172 CB PRO A 139 1.240 -2.549 -3.047 1.00 0.00 C ATOM 173 CG PRO A 139 2.663 -2.023 -2.869 1.00 0.00 C ATOM 174 CD PRO A 139 3.183 -2.744 -1.627 1.00 0.00 C ATOM 0 HA PRO A 139 0.119 -1.973 -1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.230 -3.470 -3.630 1.00 0.00 H new ATOM 0 HB3 PRO A 139 0.617 -1.829 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.279 -2.241 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 139 2.673 -0.941 -2.734 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.660 -3.690 -1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.925 -2.146 -1.097 1.00 0.00 H new ATOM 182 N LYS A 140 0.160 -5.215 -1.554 1.00 0.00 N ATOM 183 CA LYS A 140 -0.679 -6.419 -1.307 1.00 0.00 C ATOM 184 C LYS A 140 -1.006 -6.484 0.215 1.00 0.00 C ATOM 185 O LYS A 140 -0.112 -6.671 1.049 1.00 0.00 O ATOM 186 CB LYS A 140 0.060 -7.702 -1.774 1.00 0.00 C ATOM 187 CG LYS A 140 0.230 -7.836 -3.307 1.00 0.00 C ATOM 188 CD LYS A 140 0.977 -9.105 -3.768 1.00 0.00 C ATOM 189 CE LYS A 140 2.488 -9.097 -3.462 1.00 0.00 C ATOM 190 NZ LYS A 140 3.148 -10.309 -3.980 1.00 0.00 N ATOM 0 H LYS A 140 1.140 -5.434 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.606 -6.353 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 140 1.046 -7.724 -1.311 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.485 -8.572 -1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -0.757 -7.824 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.766 -6.962 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 140 0.525 -9.973 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.836 -9.226 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 140 2.946 -8.213 -3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 140 2.642 -9.029 -2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 4.163 -10.273 -3.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.726 -11.150 -3.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 3.021 -10.360 -5.011 1.00 0.00 H new ATOM 204 N GLY A 141 -2.291 -6.286 0.547 1.00 0.00 N ATOM 205 CA GLY A 141 -2.757 -6.152 1.953 1.00 0.00 C ATOM 206 C GLY A 141 -3.137 -4.714 2.403 1.00 0.00 C ATOM 207 O GLY A 141 -3.969 -4.597 3.307 1.00 0.00 O ATOM 0 H GLY A 141 -3.040 -6.213 -0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -3.624 -6.797 2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -1.974 -6.524 2.613 1.00 0.00 H new ATOM 211 N CYS A 142 -2.575 -3.642 1.797 1.00 0.00 N ATOM 212 CA CYS A 142 -2.986 -2.237 2.069 1.00 0.00 C ATOM 213 C CYS A 142 -3.914 -1.775 0.909 1.00 0.00 C ATOM 214 O CYS A 142 -5.119 -1.625 1.136 1.00 0.00 O ATOM 215 CB CYS A 142 -1.749 -1.335 2.309 1.00 0.00 C ATOM 216 SG CYS A 142 -2.245 0.186 3.155 1.00 0.00 S ATOM 0 H CYS A 142 -1.827 -3.722 1.108 1.00 0.00 H new ATOM 0 HA CYS A 142 -3.557 -2.160 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.010 -1.869 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.275 -1.093 1.358 1.00 0.00 H new