USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 128 SER OG : rot 180:sc= 0.139 USER MOD Set 1.2: A 131 THR OG1 : rot 98:sc= 0.149 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 ----------------------------------------------------------------- HETATM 1 C ACE A 127 -1.702 3.980 9.517 1.00 0.00 C HETATM 2 O ACE A 127 -0.623 4.504 9.805 1.00 0.00 O HETATM 3 CH3 ACE A 127 -3.015 4.706 9.812 1.00 0.00 C HETATM 0 H1 ACE A 127 -3.560 4.864 8.882 1.00 0.00 H new HETATM 0 H2 ACE A 127 -3.620 4.103 10.489 1.00 0.00 H new HETATM 0 H3 ACE A 127 -2.802 5.669 10.276 1.00 0.00 H new ATOM 7 N SER A 128 -1.826 2.781 8.930 1.00 0.00 N ATOM 8 CA SER A 128 -0.662 1.926 8.558 1.00 0.00 C ATOM 9 C SER A 128 -0.689 1.554 7.039 1.00 0.00 C ATOM 10 O SER A 128 -1.535 2.023 6.268 1.00 0.00 O ATOM 11 CB SER A 128 -0.664 0.698 9.513 1.00 0.00 C ATOM 12 OG SER A 128 -1.771 -0.166 9.273 1.00 0.00 O ATOM 0 H SER A 128 -2.728 2.367 8.695 1.00 0.00 H new ATOM 0 HA SER A 128 0.279 2.461 8.685 1.00 0.00 H new ATOM 0 HB2 SER A 128 0.264 0.140 9.388 1.00 0.00 H new ATOM 0 HB3 SER A 128 -0.692 1.043 10.547 1.00 0.00 H new ATOM 0 HG SER A 128 -1.734 -0.925 9.892 1.00 0.00 H new ATOM 18 N CYS A 129 0.264 0.703 6.602 1.00 0.00 N ATOM 19 CA CYS A 129 0.323 0.191 5.204 1.00 0.00 C ATOM 20 C CYS A 129 -0.912 -0.691 4.832 1.00 0.00 C ATOM 21 O CYS A 129 -1.646 -0.319 3.914 1.00 0.00 O ATOM 22 CB CYS A 129 1.671 -0.538 4.996 1.00 0.00 C ATOM 23 SG CYS A 129 1.694 -1.442 3.432 1.00 0.00 S ATOM 0 H CYS A 129 1.012 0.350 7.199 1.00 0.00 H new ATOM 0 HA CYS A 129 0.272 1.034 4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.485 0.187 5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.844 -1.229 5.821 1.00 0.00 H new ATOM 28 N ALA A 130 -1.170 -1.807 5.547 1.00 0.00 N ATOM 29 CA ALA A 130 -2.365 -2.665 5.307 1.00 0.00 C ATOM 30 C ALA A 130 -3.751 -2.011 5.618 1.00 0.00 C ATOM 31 O ALA A 130 -4.703 -2.265 4.875 1.00 0.00 O ATOM 32 CB ALA A 130 -2.194 -3.958 6.127 1.00 0.00 C ATOM 0 H ALA A 130 -0.568 -2.141 6.299 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.397 -2.851 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.057 -4.606 5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.289 -4.475 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.115 -3.710 7.185 1.00 0.00 H new ATOM 38 N THR A 131 -3.874 -1.177 6.677 1.00 0.00 N ATOM 39 CA THR A 131 -5.144 -0.475 7.032 1.00 0.00 C ATOM 40 C THR A 131 -5.507 0.626 5.980 1.00 0.00 C ATOM 41 O THR A 131 -6.579 0.533 5.375 1.00 0.00 O ATOM 42 CB THR A 131 -5.041 0.071 8.493 1.00 0.00 C ATOM 43 OG1 THR A 131 -4.739 -0.993 9.394 1.00 0.00 O ATOM 44 CG2 THR A 131 -6.332 0.729 9.014 1.00 0.00 C ATOM 0 H THR A 131 -3.103 -0.968 7.311 1.00 0.00 H new ATOM 0 HA THR A 131 -5.973 -1.181 7.002 1.00 0.00 H new ATOM 0 HB THR A 131 -4.257 0.827 8.453 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.776 -1.005 9.575 1.00 0.00 H new ATOM 0 HG21 THR A 131 -6.175 1.080 10.034 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.594 1.573 8.376 1.00 0.00 H new ATOM 0 HG23 THR A 131 -7.142 0.000 9.002 1.00 0.00 H new ATOM 52 N THR A 132 -4.635 1.635 5.755 1.00 0.00 N ATOM 53 CA THR A 132 -4.876 2.712 4.756 1.00 0.00 C ATOM 54 C THR A 132 -4.341 2.214 3.379 1.00 0.00 C ATOM 55 O THR A 132 -3.127 2.134 3.160 1.00 0.00 O ATOM 56 CB THR A 132 -4.205 4.036 5.235 1.00 0.00 C ATOM 57 OG1 THR A 132 -4.713 4.405 6.515 1.00 0.00 O ATOM 58 CG2 THR A 132 -4.447 5.235 4.300 1.00 0.00 C ATOM 0 H THR A 132 -3.750 1.730 6.254 1.00 0.00 H new ATOM 0 HA THR A 132 -5.938 2.932 4.648 1.00 0.00 H new ATOM 0 HB THR A 132 -3.136 3.822 5.254 1.00 0.00 H new ATOM 0 HG1 THR A 132 -4.285 5.236 6.809 1.00 0.00 H new ATOM 0 HG21 THR A 132 -3.948 6.117 4.702 1.00 0.00 H new ATOM 0 HG22 THR A 132 -4.047 5.012 3.311 1.00 0.00 H new ATOM 0 HG23 THR A 132 -5.517 5.427 4.224 1.00 0.00 H new ATOM 66 N VAL A 133 -5.279 1.890 2.468 1.00 0.00 N ATOM 67 CA VAL A 133 -4.962 1.374 1.105 1.00 0.00 C ATOM 68 C VAL A 133 -4.840 2.581 0.121 1.00 0.00 C ATOM 69 O VAL A 133 -5.812 3.004 -0.511 1.00 0.00 O ATOM 70 CB VAL A 133 -5.995 0.260 0.700 1.00 0.00 C ATOM 71 CG1 VAL A 133 -7.495 0.649 0.707 1.00 0.00 C ATOM 72 CG2 VAL A 133 -5.649 -0.402 -0.654 1.00 0.00 C ATOM 0 H VAL A 133 -6.279 1.975 2.648 1.00 0.00 H new ATOM 0 HA VAL A 133 -3.995 0.873 1.073 1.00 0.00 H new ATOM 0 HB VAL A 133 -5.879 -0.450 1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.095 -0.211 0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -7.785 0.963 1.710 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.662 1.468 0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -6.393 -1.164 -0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -5.646 0.355 -1.439 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -4.664 -0.864 -0.592 1.00 0.00 H new ATOM 82 N ASP A 134 -3.614 3.124 0.019 1.00 0.00 N ATOM 83 CA ASP A 134 -3.285 4.267 -0.873 1.00 0.00 C ATOM 84 C ASP A 134 -1.783 4.137 -1.237 1.00 0.00 C ATOM 85 O ASP A 134 -0.926 4.027 -0.354 1.00 0.00 O ATOM 86 CB ASP A 134 -3.533 5.650 -0.202 1.00 0.00 C ATOM 87 CG ASP A 134 -5.001 6.081 -0.093 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.606 6.653 -0.999 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.551 5.754 1.119 1.00 0.00 O ATOM 0 H ASP A 134 -2.814 2.785 0.553 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.932 4.228 -1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.104 5.630 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.991 6.409 -0.766 1.00 0.00 H new ATOM 95 N ALA A 135 -1.462 4.205 -2.544 1.00 0.00 N ATOM 96 CA ALA A 135 -0.053 4.155 -3.038 1.00 0.00 C ATOM 97 C ALA A 135 0.882 5.304 -2.532 1.00 0.00 C ATOM 98 O ALA A 135 2.037 5.028 -2.197 1.00 0.00 O ATOM 99 CB ALA A 135 -0.086 4.128 -4.578 1.00 0.00 C ATOM 0 H ALA A 135 -2.155 4.295 -3.287 1.00 0.00 H new ATOM 0 HA ALA A 135 0.390 3.251 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.933 4.091 -4.963 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.633 3.247 -4.915 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.581 5.026 -4.947 1.00 0.00 H new ATOM 105 N LYS A 136 0.386 6.560 -2.449 1.00 0.00 N ATOM 106 CA LYS A 136 1.128 7.700 -1.832 1.00 0.00 C ATOM 107 C LYS A 136 1.339 7.606 -0.279 1.00 0.00 C ATOM 108 O LYS A 136 2.328 8.153 0.218 1.00 0.00 O ATOM 109 CB LYS A 136 0.475 9.054 -2.255 1.00 0.00 C ATOM 110 CG LYS A 136 -1.060 9.280 -2.171 1.00 0.00 C ATOM 111 CD LYS A 136 -1.672 9.375 -0.760 1.00 0.00 C ATOM 112 CE LYS A 136 -3.166 9.745 -0.778 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.729 9.771 0.583 1.00 0.00 N ATOM 0 H LYS A 136 -0.535 6.818 -2.804 1.00 0.00 H new ATOM 0 HA LYS A 136 2.142 7.643 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 136 0.943 9.832 -1.652 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.765 9.235 -3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -1.298 10.199 -2.707 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.553 8.465 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.546 8.420 -0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.125 10.120 -0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -3.295 10.721 -1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.714 9.025 -1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.737 10.023 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.627 8.832 1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.221 10.476 1.155 1.00 0.00 H new ATOM 126 N PHE A 137 0.455 6.914 0.469 1.00 0.00 N ATOM 127 CA PHE A 137 0.607 6.681 1.932 1.00 0.00 C ATOM 128 C PHE A 137 1.608 5.523 2.259 1.00 0.00 C ATOM 129 O PHE A 137 2.462 5.693 3.134 1.00 0.00 O ATOM 130 CB PHE A 137 -0.811 6.411 2.519 1.00 0.00 C ATOM 131 CG PHE A 137 -0.895 6.466 4.056 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.619 5.331 4.829 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.248 7.660 4.696 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.680 5.396 6.218 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.321 7.718 6.085 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.035 6.587 6.845 1.00 0.00 C ATOM 0 H PHE A 137 -0.390 6.497 0.079 1.00 0.00 H new ATOM 0 HA PHE A 137 1.043 7.566 2.396 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.505 7.142 2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.146 5.429 2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.358 4.401 4.345 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.465 8.540 4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.452 4.522 6.810 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.599 8.640 6.573 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.089 6.634 7.923 1.00 0.00 H new ATOM 146 N ARG A 138 1.482 4.363 1.582 1.00 0.00 N ATOM 147 CA ARG A 138 2.296 3.151 1.844 1.00 0.00 C ATOM 148 C ARG A 138 3.826 3.317 1.531 1.00 0.00 C ATOM 149 O ARG A 138 4.155 4.018 0.567 1.00 0.00 O ATOM 150 CB ARG A 138 1.776 1.992 0.953 1.00 0.00 C ATOM 151 CG ARG A 138 0.399 1.418 1.341 1.00 0.00 C ATOM 152 CD ARG A 138 -0.048 0.303 0.383 1.00 0.00 C ATOM 153 NE ARG A 138 -1.293 -0.323 0.880 1.00 0.00 N ATOM 154 CZ ARG A 138 -1.731 -1.545 0.535 1.00 0.00 C ATOM 155 NH1 ARG A 138 -1.123 -2.335 -0.347 1.00 0.00 N ATOM 156 NH2 ARG A 138 -2.830 -1.986 1.113 1.00 0.00 N ATOM 0 H ARG A 138 0.806 4.237 0.829 1.00 0.00 H new ATOM 0 HA ARG A 138 2.195 2.954 2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.725 2.345 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.506 1.183 0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.442 1.027 2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.342 2.218 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -0.210 0.712 -0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 138 0.737 -0.448 0.295 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.862 0.214 1.534 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -0.268 -2.022 -0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -1.512 -3.253 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -3.316 -1.404 1.796 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -3.195 -2.909 0.878 1.00 0.00 H new ATOM 169 N PRO A 139 4.776 2.643 2.252 1.00 0.00 N ATOM 170 CA PRO A 139 6.222 2.623 1.890 1.00 0.00 C ATOM 171 C PRO A 139 6.537 2.011 0.489 1.00 0.00 C ATOM 172 O PRO A 139 5.691 1.344 -0.119 1.00 0.00 O ATOM 173 CB PRO A 139 6.846 1.788 3.029 1.00 0.00 C ATOM 174 CG PRO A 139 5.871 1.883 4.199 1.00 0.00 C ATOM 175 CD PRO A 139 4.504 1.943 3.522 1.00 0.00 C ATOM 0 HA PRO A 139 6.622 3.633 1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.987 0.752 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.827 2.175 3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.953 1.021 4.861 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.057 2.769 4.806 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.097 0.946 3.351 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.779 2.483 4.130 1.00 0.00 H new ATOM 183 N ASN A 140 7.775 2.227 -0.002 1.00 0.00 N ATOM 184 CA ASN A 140 8.213 1.739 -1.339 1.00 0.00 C ATOM 185 C ASN A 140 8.338 0.184 -1.342 1.00 0.00 C ATOM 186 O ASN A 140 9.221 -0.395 -0.700 1.00 0.00 O ATOM 187 CB ASN A 140 9.543 2.452 -1.709 1.00 0.00 C ATOM 188 CG ASN A 140 9.995 2.257 -3.172 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.418 2.825 -4.099 1.00 0.00 O ATOM 190 ND2 ASN A 140 11.026 1.459 -3.407 1.00 0.00 N ATOM 0 H ASN A 140 8.497 2.738 0.506 1.00 0.00 H new ATOM 0 HA ASN A 140 7.471 1.982 -2.099 1.00 0.00 H new ATOM 0 HB2 ASN A 140 9.433 3.519 -1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 140 10.330 2.088 -1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 140 11.349 1.311 -4.363 1.00 0.00 H new ATOM 0 HD22 ASN A 140 11.497 0.993 -2.632 1.00 0.00 H new ATOM 197 N GLY A 141 7.401 -0.458 -2.059 1.00 0.00 N ATOM 198 CA GLY A 141 7.266 -1.932 -2.091 1.00 0.00 C ATOM 199 C GLY A 141 6.582 -2.554 -0.847 1.00 0.00 C ATOM 200 O GLY A 141 7.113 -3.531 -0.310 1.00 0.00 O ATOM 0 H GLY A 141 6.713 0.027 -2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.696 -2.211 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.258 -2.370 -2.199 1.00 0.00 H new ATOM 204 N CYS A 142 5.415 -2.022 -0.419 1.00 0.00 N ATOM 205 CA CYS A 142 4.633 -2.587 0.714 1.00 0.00 C ATOM 206 C CYS A 142 3.291 -3.173 0.197 1.00 0.00 C ATOM 207 O CYS A 142 2.545 -2.534 -0.553 1.00 0.00 O ATOM 208 CB CYS A 142 4.373 -1.527 1.800 1.00 0.00 C ATOM 209 SG CYS A 142 3.479 -2.306 3.164 1.00 0.00 S ATOM 0 H CYS A 142 4.989 -1.197 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 142 5.221 -3.387 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.315 -1.110 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.793 -0.700 1.390 1.00 0.00 H new ATOM 214 N THR A 143 3.004 -4.401 0.658 1.00 0.00 N ATOM 215 CA THR A 143 1.760 -5.153 0.323 1.00 0.00 C ATOM 216 C THR A 143 0.764 -5.161 1.534 1.00 0.00 C ATOM 217 O THR A 143 1.114 -4.829 2.674 1.00 0.00 O ATOM 218 CB THR A 143 2.181 -6.571 -0.193 1.00 0.00 C ATOM 219 OG1 THR A 143 1.054 -7.209 -0.782 1.00 0.00 O ATOM 220 CG2 THR A 143 2.761 -7.539 0.861 1.00 0.00 C ATOM 0 H THR A 143 3.628 -4.914 1.281 1.00 0.00 H new ATOM 0 HA THR A 143 1.200 -4.667 -0.476 1.00 0.00 H new ATOM 0 HB THR A 143 2.988 -6.371 -0.897 1.00 0.00 H new ATOM 0 HG1 THR A 143 1.314 -8.096 -1.108 1.00 0.00 H new ATOM 0 HG21 THR A 143 3.015 -8.486 0.385 1.00 0.00 H new ATOM 0 HG22 THR A 143 3.658 -7.103 1.301 1.00 0.00 H new ATOM 0 HG23 THR A 143 2.021 -7.713 1.642 1.00 0.00 H new ATOM 228 N ASP A 144 -0.492 -5.573 1.268 1.00 0.00 N ATOM 229 CA ASP A 144 -1.550 -5.691 2.304 1.00 0.00 C ATOM 230 C ASP A 144 -1.332 -6.992 3.122 1.00 0.00 C ATOM 231 O ASP A 144 -1.484 -8.126 2.664 1.00 0.00 O ATOM 232 CB ASP A 144 -2.936 -5.655 1.603 1.00 0.00 C ATOM 233 CG ASP A 144 -4.123 -5.525 2.573 1.00 0.00 C ATOM 234 OD1 ASP A 144 -4.628 -6.482 3.158 1.00 0.00 O ATOM 235 OD2 ASP A 144 -4.547 -4.229 2.705 1.00 0.00 O ATOM 236 OXT ASP A 144 -0.945 -6.732 4.411 1.00 0.00 O ATOM 0 H ASP A 144 -0.806 -5.834 0.333 1.00 0.00 H new ATOM 0 HA ASP A 144 -1.505 -4.859 3.007 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -2.957 -4.818 0.905 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -3.058 -6.564 1.015 1.00 0.00 H new TER 243 ASP A 144