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 49:sc= 0.261 USER MOD Single : A 132 THR OG1 : rot -81:sc= 0.675 USER MOD Single : A 133 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 136 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 138 THR OG1 : rot 41:sc= 0.298 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) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -9.601 0.906 3.211 1.00 0.00 C HETATM 2 O ACE A 127 -9.449 0.698 2.004 1.00 0.00 O HETATM 3 CH3 ACE A 127 -10.015 -0.231 4.144 1.00 0.00 C HETATM 0 H1 ACE A 127 -9.249 -0.373 4.906 1.00 0.00 H new HETATM 0 H2 ACE A 127 -10.962 0.018 4.623 1.00 0.00 H new HETATM 0 H3 ACE A 127 -10.130 -1.150 3.569 1.00 0.00 H new ATOM 7 N ALA A 128 -9.419 2.100 3.798 1.00 0.00 N ATOM 8 CA ALA A 128 -9.009 3.315 3.047 1.00 0.00 C ATOM 9 C ALA A 128 -7.467 3.483 3.128 1.00 0.00 C ATOM 10 O ALA A 128 -6.931 3.991 4.120 1.00 0.00 O ATOM 11 CB ALA A 128 -9.760 4.531 3.626 1.00 0.00 C ATOM 0 H ALA A 128 -9.549 2.258 4.797 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.269 3.226 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -9.469 5.431 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -10.834 4.378 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -9.509 4.645 4.680 1.00 0.00 H new ATOM 17 N CYS A 129 -6.773 3.012 2.076 1.00 0.00 N ATOM 18 CA CYS A 129 -5.290 3.026 1.997 1.00 0.00 C ATOM 19 C CYS A 129 -4.809 3.903 0.810 1.00 0.00 C ATOM 20 O CYS A 129 -5.374 3.862 -0.290 1.00 0.00 O ATOM 21 CB CYS A 129 -4.806 1.571 1.844 1.00 0.00 C ATOM 22 SG CYS A 129 -3.011 1.494 1.981 1.00 0.00 S ATOM 0 H CYS A 129 -7.220 2.609 1.252 1.00 0.00 H new ATOM 0 HA CYS A 129 -4.871 3.461 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -5.264 0.945 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.122 1.175 0.879 1.00 0.00 H new ATOM 27 N LYS A 130 -3.725 4.667 1.038 1.00 0.00 N ATOM 28 CA LYS A 130 -3.109 5.538 -0.002 1.00 0.00 C ATOM 29 C LYS A 130 -2.255 4.712 -1.009 1.00 0.00 C ATOM 30 O LYS A 130 -1.595 3.733 -0.643 1.00 0.00 O ATOM 31 CB LYS A 130 -2.209 6.615 0.666 1.00 0.00 C ATOM 32 CG LYS A 130 -2.969 7.730 1.420 1.00 0.00 C ATOM 33 CD LYS A 130 -2.062 8.805 2.054 1.00 0.00 C ATOM 34 CE LYS A 130 -1.353 9.729 1.043 1.00 0.00 C ATOM 35 NZ LYS A 130 -0.562 10.768 1.727 1.00 0.00 N ATOM 0 H LYS A 130 -3.248 4.704 1.939 1.00 0.00 H new ATOM 0 HA LYS A 130 -3.921 6.018 -0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -1.535 6.120 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -1.589 7.076 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -3.657 8.215 0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -3.574 7.274 2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -2.663 9.418 2.726 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.307 8.310 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -0.701 9.136 0.401 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -2.094 10.200 0.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -0.098 11.373 1.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -1.189 11.348 2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.160 10.317 2.325 1.00 0.00 H new ATOM 49 N SER A 131 -2.259 5.158 -2.280 1.00 0.00 N ATOM 50 CA SER A 131 -1.466 4.522 -3.366 1.00 0.00 C ATOM 51 C SER A 131 -0.025 5.107 -3.398 1.00 0.00 C ATOM 52 O SER A 131 0.267 6.085 -4.095 1.00 0.00 O ATOM 53 CB SER A 131 -2.215 4.667 -4.713 1.00 0.00 C ATOM 54 OG SER A 131 -2.440 6.028 -5.073 1.00 0.00 O ATOM 0 H SER A 131 -2.805 5.962 -2.588 1.00 0.00 H new ATOM 0 HA SER A 131 -1.358 3.454 -3.175 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.639 4.178 -5.499 1.00 0.00 H new ATOM 0 HB3 SER A 131 -3.172 4.149 -4.650 1.00 0.00 H new ATOM 0 HG SER A 131 -1.603 6.531 -4.990 1.00 0.00 H new ATOM 60 N THR A 132 0.863 4.485 -2.604 1.00 0.00 N ATOM 61 CA THR A 132 2.294 4.871 -2.509 1.00 0.00 C ATOM 62 C THR A 132 3.042 3.576 -2.080 1.00 0.00 C ATOM 63 O THR A 132 3.160 3.271 -0.889 1.00 0.00 O ATOM 64 CB THR A 132 2.505 6.128 -1.599 1.00 0.00 C ATOM 65 OG1 THR A 132 3.888 6.460 -1.593 1.00 0.00 O ATOM 66 CG2 THR A 132 2.034 6.036 -0.131 1.00 0.00 C ATOM 0 H THR A 132 0.615 3.697 -2.006 1.00 0.00 H new ATOM 0 HA THR A 132 2.709 5.217 -3.456 1.00 0.00 H new ATOM 0 HB THR A 132 1.863 6.885 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 132 4.361 5.879 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 132 2.243 6.977 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 132 0.962 5.839 -0.104 1.00 0.00 H new ATOM 0 HG23 THR A 132 2.564 5.226 0.371 1.00 0.00 H new ATOM 74 N GLN A 133 3.530 2.808 -3.076 1.00 0.00 N ATOM 75 CA GLN A 133 4.174 1.485 -2.838 1.00 0.00 C ATOM 76 C GLN A 133 5.685 1.697 -2.531 1.00 0.00 C ATOM 77 O GLN A 133 6.510 1.878 -3.433 1.00 0.00 O ATOM 78 CB GLN A 133 3.929 0.539 -4.047 1.00 0.00 C ATOM 79 CG GLN A 133 2.447 0.121 -4.228 1.00 0.00 C ATOM 80 CD GLN A 133 2.227 -0.886 -5.369 1.00 0.00 C ATOM 81 OE1 GLN A 133 2.536 -2.072 -5.246 1.00 0.00 O ATOM 82 NE2 GLN A 133 1.684 -0.447 -6.494 1.00 0.00 N ATOM 0 H GLN A 133 3.493 3.077 -4.059 1.00 0.00 H new ATOM 0 HA GLN A 133 3.727 0.998 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.271 1.032 -4.957 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.537 -0.357 -3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.084 -0.313 -3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.848 1.011 -4.420 1.00 0.00 H new ATOM 0 HE21 GLN A 133 1.431 0.537 -6.588 1.00 0.00 H new ATOM 0 HE22 GLN A 133 1.519 -1.092 -7.266 1.00 0.00 H new ATOM 91 N ASP A 134 6.001 1.705 -1.224 1.00 0.00 N ATOM 92 CA ASP A 134 7.362 2.000 -0.688 1.00 0.00 C ATOM 93 C ASP A 134 7.985 0.750 0.033 1.00 0.00 C ATOM 94 O ASP A 134 7.233 -0.154 0.418 1.00 0.00 O ATOM 95 CB ASP A 134 7.260 3.178 0.329 1.00 0.00 C ATOM 96 CG ASP A 134 6.784 4.522 -0.245 1.00 0.00 C ATOM 97 OD1 ASP A 134 7.500 5.117 -1.080 1.00 0.00 O ATOM 98 OD2 ASP A 134 5.687 4.982 0.142 1.00 0.00 O ATOM 0 H ASP A 134 5.318 1.506 -0.493 1.00 0.00 H new ATOM 0 HA ASP A 134 8.009 2.265 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.579 2.885 1.128 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.240 3.326 0.784 1.00 0.00 H new ATOM 103 N PRO A 135 9.328 0.661 0.304 1.00 0.00 N ATOM 104 CA PRO A 135 9.933 -0.452 1.098 1.00 0.00 C ATOM 105 C PRO A 135 9.381 -0.701 2.538 1.00 0.00 C ATOM 106 O PRO A 135 9.176 -1.862 2.904 1.00 0.00 O ATOM 107 CB PRO A 135 11.435 -0.101 1.100 1.00 0.00 C ATOM 108 CG PRO A 135 11.650 0.755 -0.146 1.00 0.00 C ATOM 109 CD PRO A 135 10.352 1.551 -0.279 1.00 0.00 C ATOM 0 HA PRO A 135 9.680 -1.407 0.637 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.711 0.443 2.003 1.00 0.00 H new ATOM 0 HB3 PRO A 135 12.049 -1.001 1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.512 1.413 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.832 0.139 -1.027 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.408 2.499 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.132 1.785 -1.321 1.00 0.00 H new ATOM 117 N MET A 136 9.107 0.363 3.323 1.00 0.00 N ATOM 118 CA MET A 136 8.417 0.242 4.646 1.00 0.00 C ATOM 119 C MET A 136 6.864 0.024 4.560 1.00 0.00 C ATOM 120 O MET A 136 6.278 -0.486 5.519 1.00 0.00 O ATOM 121 CB MET A 136 8.716 1.504 5.503 1.00 0.00 C ATOM 122 CG MET A 136 10.183 1.691 5.942 1.00 0.00 C ATOM 123 SD MET A 136 10.777 0.265 6.886 1.00 0.00 S ATOM 124 CE MET A 136 10.099 0.588 8.528 1.00 0.00 C ATOM 0 H MET A 136 9.350 1.321 3.072 1.00 0.00 H new ATOM 0 HA MET A 136 8.818 -0.659 5.109 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.412 2.384 4.936 1.00 0.00 H new ATOM 0 HB3 MET A 136 8.092 1.469 6.396 1.00 0.00 H new ATOM 0 HG2 MET A 136 10.812 1.835 5.063 1.00 0.00 H new ATOM 0 HG3 MET A 136 10.271 2.593 6.548 1.00 0.00 H new ATOM 0 HE1 MET A 136 10.390 -0.214 9.206 1.00 0.00 H new ATOM 0 HE2 MET A 136 10.485 1.537 8.901 1.00 0.00 H new ATOM 0 HE3 MET A 136 9.012 0.637 8.469 1.00 0.00 H new ATOM 134 N PHE A 137 6.215 0.382 3.434 1.00 0.00 N ATOM 135 CA PHE A 137 4.776 0.111 3.171 1.00 0.00 C ATOM 136 C PHE A 137 4.594 -1.361 2.682 1.00 0.00 C ATOM 137 O PHE A 137 5.460 -1.920 1.997 1.00 0.00 O ATOM 138 CB PHE A 137 4.319 1.158 2.112 1.00 0.00 C ATOM 139 CG PHE A 137 2.849 1.136 1.653 1.00 0.00 C ATOM 140 CD1 PHE A 137 1.881 1.898 2.317 1.00 0.00 C ATOM 141 CD2 PHE A 137 2.485 0.415 0.509 1.00 0.00 C ATOM 142 CE1 PHE A 137 0.573 1.943 1.838 1.00 0.00 C ATOM 143 CE2 PHE A 137 1.181 0.472 0.025 1.00 0.00 C ATOM 144 CZ PHE A 137 0.226 1.232 0.692 1.00 0.00 C ATOM 0 H PHE A 137 6.676 0.874 2.668 1.00 0.00 H new ATOM 0 HA PHE A 137 4.164 0.208 4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.528 2.150 2.513 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.945 1.033 1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 137 2.149 2.453 3.204 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.221 -0.189 -0.001 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.172 2.529 2.356 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.911 -0.073 -0.867 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.787 1.271 0.320 1.00 0.00 H new ATOM 154 N THR A 138 3.446 -1.963 3.036 1.00 0.00 N ATOM 155 CA THR A 138 3.078 -3.341 2.602 1.00 0.00 C ATOM 156 C THR A 138 1.921 -3.219 1.553 1.00 0.00 C ATOM 157 O THR A 138 0.781 -2.990 1.974 1.00 0.00 O ATOM 158 CB THR A 138 2.683 -4.255 3.805 1.00 0.00 C ATOM 159 OG1 THR A 138 1.686 -3.643 4.622 1.00 0.00 O ATOM 160 CG2 THR A 138 3.875 -4.627 4.704 1.00 0.00 C ATOM 0 H THR A 138 2.744 -1.519 3.628 1.00 0.00 H new ATOM 0 HA THR A 138 3.942 -3.825 2.147 1.00 0.00 H new ATOM 0 HB THR A 138 2.295 -5.166 3.349 1.00 0.00 H new ATOM 0 HG1 THR A 138 1.022 -3.201 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 138 3.531 -5.263 5.520 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.621 -5.162 4.116 1.00 0.00 H new ATOM 0 HG23 THR A 138 4.319 -3.720 5.114 1.00 0.00 H new ATOM 168 N PRO A 139 2.130 -3.373 0.208 1.00 0.00 N ATOM 169 CA PRO A 139 1.035 -3.301 -0.801 1.00 0.00 C ATOM 170 C PRO A 139 -0.111 -4.345 -0.679 1.00 0.00 C ATOM 171 O PRO A 139 -1.284 -3.966 -0.728 1.00 0.00 O ATOM 172 CB PRO A 139 1.783 -3.383 -2.149 1.00 0.00 C ATOM 173 CG PRO A 139 3.215 -2.951 -1.849 1.00 0.00 C ATOM 174 CD PRO A 139 3.462 -3.444 -0.426 1.00 0.00 C ATOM 0 HA PRO A 139 0.463 -2.384 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.755 -4.395 -2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.324 -2.731 -2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.920 -3.393 -2.552 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.329 -1.869 -1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.855 -4.461 -0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.187 -2.818 0.094 1.00 0.00 H new ATOM 182 N LYS A 140 0.234 -5.635 -0.503 1.00 0.00 N ATOM 183 CA LYS A 140 -0.753 -6.741 -0.364 1.00 0.00 C ATOM 184 C LYS A 140 -1.444 -6.662 1.028 1.00 0.00 C ATOM 185 O LYS A 140 -0.801 -6.832 2.070 1.00 0.00 O ATOM 186 CB LYS A 140 -0.068 -8.120 -0.584 1.00 0.00 C ATOM 187 CG LYS A 140 0.563 -8.379 -1.975 1.00 0.00 C ATOM 188 CD LYS A 140 -0.429 -8.379 -3.162 1.00 0.00 C ATOM 189 CE LYS A 140 0.211 -8.624 -4.542 1.00 0.00 C ATOM 190 NZ LYS A 140 0.688 -10.008 -4.730 1.00 0.00 N ATOM 0 H LYS A 140 1.204 -5.947 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 140 -1.520 -6.633 -1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 140 0.712 -8.234 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -0.807 -8.899 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 140 1.323 -7.619 -2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 140 1.074 -9.341 -1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -1.183 -9.146 -2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -0.948 -7.421 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -0.517 -8.390 -5.319 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.048 -7.938 -4.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 1.107 -10.105 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 1.405 -10.229 -4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -0.111 -10.667 -4.636 1.00 0.00 H new ATOM 204 N GLY A 141 -2.753 -6.362 1.005 1.00 0.00 N ATOM 205 CA GLY A 141 -3.549 -6.091 2.230 1.00 0.00 C ATOM 206 C GLY A 141 -3.897 -4.601 2.500 1.00 0.00 C ATOM 207 O GLY A 141 -4.895 -4.361 3.185 1.00 0.00 O ATOM 0 H GLY A 141 -3.295 -6.299 0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -4.479 -6.655 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.000 -6.477 3.089 1.00 0.00 H new ATOM 211 N CYS A 142 -3.121 -3.618 1.987 1.00 0.00 N ATOM 212 CA CYS A 142 -3.403 -2.171 2.174 1.00 0.00 C ATOM 213 C CYS A 142 -4.047 -1.625 0.867 1.00 0.00 C ATOM 214 O CYS A 142 -5.279 -1.579 0.799 1.00 0.00 O ATOM 215 CB CYS A 142 -2.113 -1.458 2.657 1.00 0.00 C ATOM 216 SG CYS A 142 -2.489 0.157 3.377 1.00 0.00 S ATOM 0 H CYS A 142 -2.284 -3.802 1.433 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.133 -1.975 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -1.606 -2.079 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.427 -1.335 1.819 1.00 0.00 H new ATOM 221 N ASP A 143 -3.254 -1.233 -0.155 1.00 0.00 N ATOM 222 CA ASP A 143 -3.775 -0.641 -1.419 1.00 0.00 C ATOM 223 C ASP A 143 -3.847 -1.690 -2.574 1.00 0.00 C ATOM 224 O ASP A 143 -4.935 -1.893 -3.121 1.00 0.00 O ATOM 225 CB ASP A 143 -2.913 0.609 -1.751 1.00 0.00 C ATOM 226 CG ASP A 143 -3.450 1.445 -2.921 1.00 0.00 C ATOM 227 OD1 ASP A 143 -4.315 2.319 -2.692 1.00 0.00 O ATOM 228 OD2 ASP A 143 -3.006 1.232 -4.071 1.00 0.00 O ATOM 0 H ASP A 143 -2.238 -1.315 -0.133 1.00 0.00 H new ATOM 0 HA ASP A 143 -4.810 -0.322 -1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -2.851 1.241 -0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -1.898 0.286 -1.984 1.00 0.00 H new ATOM 233 N ASN A 144 -2.719 -2.330 -2.955 1.00 0.00 N ATOM 234 CA ASN A 144 -2.661 -3.289 -4.089 1.00 0.00 C ATOM 235 C ASN A 144 -3.364 -4.628 -3.740 1.00 0.00 C ATOM 236 O ASN A 144 -4.349 -4.977 -4.427 1.00 0.00 O ATOM 237 CB ASN A 144 -1.167 -3.484 -4.470 1.00 0.00 C ATOM 238 CG ASN A 144 -0.907 -4.266 -5.772 1.00 0.00 C ATOM 239 OD1 ASN A 144 -0.786 -5.491 -5.766 1.00 0.00 O ATOM 240 ND2 ASN A 144 -0.811 -3.583 -6.903 1.00 0.00 N ATOM 241 OXT ASN A 144 -2.942 -5.328 -2.792 1.00 0.00 O ATOM 0 H ASN A 144 -1.822 -2.199 -2.488 1.00 0.00 H new ATOM 0 HA ASN A 144 -3.203 -2.893 -4.947 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -0.702 -2.502 -4.559 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -0.667 -4.001 -3.651 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -0.635 -4.072 -7.781 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -0.913 -2.568 -6.896 1.00 0.00 H new TER 248 ASN A 144