USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 128 SER OG : rot 180:sc= 0 USER MOD Single : A 131 THR OG1 : rot 180:sc= 0 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 -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.834 -3.469 9.598 1.00 0.00 N ATOM 8 CA SER A 128 -1.054 -3.844 8.387 1.00 0.00 C ATOM 9 C SER A 128 -0.566 -2.596 7.591 1.00 0.00 C ATOM 10 O SER A 128 -1.167 -1.516 7.649 1.00 0.00 O ATOM 11 CB SER A 128 -1.922 -4.776 7.503 1.00 0.00 C ATOM 12 OG SER A 128 -3.083 -4.121 6.998 1.00 0.00 O ATOM 0 HA SER A 128 -0.153 -4.372 8.699 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.323 -5.142 6.669 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.224 -5.647 8.085 1.00 0.00 H new ATOM 0 HG SER A 128 -3.597 -4.746 6.446 1.00 0.00 H new ATOM 18 N CYS A 129 0.522 -2.775 6.814 1.00 0.00 N ATOM 19 CA CYS A 129 1.085 -1.704 5.941 1.00 0.00 C ATOM 20 C CYS A 129 0.121 -1.251 4.796 1.00 0.00 C ATOM 21 O CYS A 129 -0.077 -0.044 4.632 1.00 0.00 O ATOM 22 CB CYS A 129 2.450 -2.170 5.389 1.00 0.00 C ATOM 23 SG CYS A 129 3.352 -0.754 4.736 1.00 0.00 S ATOM 0 H CYS A 129 1.037 -3.654 6.768 1.00 0.00 H new ATOM 0 HA CYS A 129 1.219 -0.814 6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.028 -2.650 6.178 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.302 -2.913 4.605 1.00 0.00 H new ATOM 28 N ALA A 130 -0.487 -2.198 4.046 1.00 0.00 N ATOM 29 CA ALA A 130 -1.536 -1.890 3.046 1.00 0.00 C ATOM 30 C ALA A 130 -2.931 -2.057 3.709 1.00 0.00 C ATOM 31 O ALA A 130 -3.461 -3.168 3.823 1.00 0.00 O ATOM 32 CB ALA A 130 -1.352 -2.812 1.826 1.00 0.00 C ATOM 0 H ALA A 130 -0.266 -3.191 4.116 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.457 -0.860 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.120 -2.592 1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -0.368 -2.645 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -1.438 -3.852 2.140 1.00 0.00 H new ATOM 38 N THR A 131 -3.495 -0.924 4.164 1.00 0.00 N ATOM 39 CA THR A 131 -4.841 -0.865 4.807 1.00 0.00 C ATOM 40 C THR A 131 -5.673 0.297 4.174 1.00 0.00 C ATOM 41 O THR A 131 -6.754 0.027 3.643 1.00 0.00 O ATOM 42 CB THR A 131 -4.722 -0.866 6.365 1.00 0.00 C ATOM 43 OG1 THR A 131 -6.029 -0.931 6.924 1.00 0.00 O ATOM 44 CG2 THR A 131 -3.989 0.312 7.037 1.00 0.00 C ATOM 0 H THR A 131 -3.037 -0.015 4.101 1.00 0.00 H new ATOM 0 HA THR A 131 -5.414 -1.769 4.600 1.00 0.00 H new ATOM 0 HB THR A 131 -4.095 -1.734 6.568 1.00 0.00 H new ATOM 0 HG1 THR A 131 -5.967 -0.934 7.902 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.988 0.171 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 131 -2.962 0.355 6.675 1.00 0.00 H new ATOM 0 HG23 THR A 131 -4.499 1.244 6.793 1.00 0.00 H new ATOM 52 N THR A 132 -5.184 1.557 4.203 1.00 0.00 N ATOM 53 CA THR A 132 -5.840 2.709 3.522 1.00 0.00 C ATOM 54 C THR A 132 -5.237 2.758 2.086 1.00 0.00 C ATOM 55 O THR A 132 -4.031 2.971 1.919 1.00 0.00 O ATOM 56 CB THR A 132 -5.607 4.016 4.337 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.102 3.859 5.665 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.304 5.252 3.744 1.00 0.00 C ATOM 0 H THR A 132 -4.327 1.809 4.696 1.00 0.00 H new ATOM 0 HA THR A 132 -6.923 2.601 3.457 1.00 0.00 H new ATOM 0 HB THR A 132 -4.530 4.181 4.311 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.950 4.685 6.171 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.095 6.122 4.367 1.00 0.00 H new ATOM 0 HG22 THR A 132 -5.932 5.430 2.735 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.380 5.081 3.709 1.00 0.00 H new ATOM 66 N VAL A 133 -6.090 2.552 1.063 1.00 0.00 N ATOM 67 CA VAL A 133 -5.640 2.377 -0.350 1.00 0.00 C ATOM 68 C VAL A 133 -5.353 3.778 -0.982 1.00 0.00 C ATOM 69 O VAL A 133 -6.256 4.461 -1.475 1.00 0.00 O ATOM 70 CB VAL A 133 -6.686 1.521 -1.153 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.294 1.308 -2.637 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.943 0.117 -0.545 1.00 0.00 C ATOM 0 H VAL A 133 -7.102 2.501 1.181 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.705 1.817 -0.387 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.593 2.121 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.058 0.710 -3.133 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -6.211 2.275 -3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -5.337 0.790 -2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.675 -0.414 -1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.010 -0.447 -0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.324 0.224 0.471 1.00 0.00 H new ATOM 82 N ASP A 134 -4.067 4.164 -0.945 1.00 0.00 N ATOM 83 CA ASP A 134 -3.549 5.432 -1.522 1.00 0.00 C ATOM 84 C ASP A 134 -2.031 5.223 -1.779 1.00 0.00 C ATOM 85 O ASP A 134 -1.301 4.709 -0.922 1.00 0.00 O ATOM 86 CB ASP A 134 -3.732 6.659 -0.579 1.00 0.00 C ATOM 87 CG ASP A 134 -5.142 7.260 -0.548 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.572 8.018 -1.416 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.856 6.857 0.550 1.00 0.00 O ATOM 0 H ASP A 134 -3.339 3.599 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.110 5.652 -2.430 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.460 6.361 0.434 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.031 7.436 -0.882 1.00 0.00 H new ATOM 95 N ALA A 135 -1.538 5.683 -2.945 1.00 0.00 N ATOM 96 CA ALA A 135 -0.084 5.627 -3.285 1.00 0.00 C ATOM 97 C ALA A 135 0.866 6.419 -2.325 1.00 0.00 C ATOM 98 O ALA A 135 1.956 5.923 -2.025 1.00 0.00 O ATOM 99 CB ALA A 135 0.091 6.110 -4.737 1.00 0.00 C ATOM 0 H ALA A 135 -2.117 6.099 -3.674 1.00 0.00 H new ATOM 0 HA ALA A 135 0.222 4.588 -3.161 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.147 6.077 -5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.475 5.462 -5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.275 7.133 -4.827 1.00 0.00 H new ATOM 105 N LYS A 136 0.451 7.606 -1.827 1.00 0.00 N ATOM 106 CA LYS A 136 1.184 8.350 -0.760 1.00 0.00 C ATOM 107 C LYS A 136 1.165 7.689 0.664 1.00 0.00 C ATOM 108 O LYS A 136 2.069 7.970 1.456 1.00 0.00 O ATOM 109 CB LYS A 136 0.699 9.833 -0.723 1.00 0.00 C ATOM 110 CG LYS A 136 -0.812 10.189 -0.665 1.00 0.00 C ATOM 111 CD LYS A 136 -1.550 9.866 0.649 1.00 0.00 C ATOM 112 CE LYS A 136 -2.994 10.399 0.670 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.691 10.013 1.910 1.00 0.00 N ATOM 0 H LYS A 136 -0.395 8.078 -2.146 1.00 0.00 H new ATOM 0 HA LYS A 136 2.237 8.310 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.168 10.299 0.144 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.107 10.322 -1.608 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.918 11.256 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.316 9.664 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.564 8.786 0.796 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.997 10.294 1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.984 11.485 0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.539 10.012 -0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.661 10.387 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.721 8.976 1.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.183 10.403 2.729 1.00 0.00 H new ATOM 126 N PHE A 137 0.184 6.816 0.984 1.00 0.00 N ATOM 127 CA PHE A 137 0.122 6.071 2.269 1.00 0.00 C ATOM 128 C PHE A 137 1.129 4.877 2.300 1.00 0.00 C ATOM 129 O PHE A 137 1.946 4.820 3.223 1.00 0.00 O ATOM 130 CB PHE A 137 -1.358 5.639 2.503 1.00 0.00 C ATOM 131 CG PHE A 137 -1.640 4.956 3.857 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.960 5.723 4.983 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.590 3.561 3.971 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.224 5.102 6.203 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.853 2.944 5.190 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.171 3.714 6.305 1.00 0.00 C ATOM 0 H PHE A 137 -0.593 6.605 0.357 1.00 0.00 H new ATOM 0 HA PHE A 137 0.434 6.712 3.093 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.994 6.521 2.420 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.651 4.958 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.003 6.799 4.907 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.346 2.960 3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.470 5.698 7.070 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.810 1.868 5.271 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.377 3.235 7.251 1.00 0.00 H new ATOM 146 N ARG A 138 1.064 3.939 1.328 1.00 0.00 N ATOM 147 CA ARG A 138 1.907 2.717 1.335 1.00 0.00 C ATOM 148 C ARG A 138 3.336 2.995 0.752 1.00 0.00 C ATOM 149 O ARG A 138 3.417 3.495 -0.377 1.00 0.00 O ATOM 150 CB ARG A 138 1.287 1.562 0.505 1.00 0.00 C ATOM 151 CG ARG A 138 -0.055 0.976 1.002 1.00 0.00 C ATOM 152 CD ARG A 138 -1.344 1.647 0.483 1.00 0.00 C ATOM 153 NE ARG A 138 -1.558 1.503 -0.981 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.263 0.519 -1.573 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.860 -0.472 -0.914 1.00 0.00 N ATOM 156 NH2 ARG A 138 -2.365 0.540 -2.888 1.00 0.00 N ATOM 0 H ARG A 138 0.436 4.003 0.527 1.00 0.00 H new ATOM 0 HA ARG A 138 1.972 2.423 2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.143 1.918 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.014 0.751 0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.087 -0.078 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.063 1.022 2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -2.199 1.221 1.008 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.314 2.708 0.732 1.00 0.00 H new ATOM 0 HE ARG A 138 -1.137 2.207 -1.587 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.799 -0.518 0.103 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.379 -1.185 -1.426 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -1.918 1.285 -3.422 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -2.891 -0.189 -3.370 1.00 0.00 H new ATOM 169 N PRO A 139 4.468 2.636 1.430 1.00 0.00 N ATOM 170 CA PRO A 139 5.836 2.734 0.850 1.00 0.00 C ATOM 171 C PRO A 139 6.090 1.796 -0.372 1.00 0.00 C ATOM 172 O PRO A 139 5.355 0.825 -0.594 1.00 0.00 O ATOM 173 CB PRO A 139 6.742 2.372 2.047 1.00 0.00 C ATOM 174 CG PRO A 139 5.905 2.639 3.297 1.00 0.00 C ATOM 175 CD PRO A 139 4.486 2.284 2.862 1.00 0.00 C ATOM 0 HA PRO A 139 6.022 3.723 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 139 7.053 1.329 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.649 2.976 2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 139 6.232 2.026 4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.979 3.679 3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.271 1.227 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.741 2.848 3.424 1.00 0.00 H new ATOM 183 N ASN A 140 7.155 2.083 -1.147 1.00 0.00 N ATOM 184 CA ASN A 140 7.513 1.290 -2.358 1.00 0.00 C ATOM 185 C ASN A 140 8.052 -0.121 -1.964 1.00 0.00 C ATOM 186 O ASN A 140 9.115 -0.257 -1.349 1.00 0.00 O ATOM 187 CB ASN A 140 8.488 2.091 -3.272 1.00 0.00 C ATOM 188 CG ASN A 140 9.887 2.472 -2.730 1.00 0.00 C ATOM 189 OD1 ASN A 140 10.844 1.706 -2.838 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.036 3.655 -2.154 1.00 0.00 N ATOM 0 H ASN A 140 7.789 2.860 -0.961 1.00 0.00 H new ATOM 0 HA ASN A 140 6.613 1.115 -2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.636 1.511 -4.183 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.985 3.014 -3.560 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.949 3.937 -1.796 1.00 0.00 H new ATOM 0 HD22 ASN A 140 9.238 4.285 -2.068 1.00 0.00 H new ATOM 197 N GLY A 141 7.256 -1.156 -2.289 1.00 0.00 N ATOM 198 CA GLY A 141 7.524 -2.553 -1.870 1.00 0.00 C ATOM 199 C GLY A 141 7.294 -2.832 -0.362 1.00 0.00 C ATOM 200 O GLY A 141 8.174 -3.413 0.278 1.00 0.00 O ATOM 0 H GLY A 141 6.409 -1.053 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.887 -3.221 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.556 -2.801 -2.118 1.00 0.00 H new ATOM 204 N CYS A 142 6.122 -2.447 0.188 1.00 0.00 N ATOM 205 CA CYS A 142 5.800 -2.649 1.629 1.00 0.00 C ATOM 206 C CYS A 142 5.138 -4.039 1.855 1.00 0.00 C ATOM 207 O CYS A 142 5.770 -4.908 2.462 1.00 0.00 O ATOM 208 CB CYS A 142 4.952 -1.467 2.149 1.00 0.00 C ATOM 209 SG CYS A 142 5.080 -1.375 3.945 1.00 0.00 S ATOM 0 H CYS A 142 5.377 -1.993 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 142 6.718 -2.658 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.296 -0.535 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.910 -1.596 1.855 1.00 0.00 H new ATOM 214 N THR A 143 3.903 -4.256 1.349 1.00 0.00 N ATOM 215 CA THR A 143 3.211 -5.573 1.412 1.00 0.00 C ATOM 216 C THR A 143 3.567 -6.320 0.091 1.00 0.00 C ATOM 217 O THR A 143 2.978 -6.056 -0.964 1.00 0.00 O ATOM 218 CB THR A 143 1.681 -5.354 1.622 1.00 0.00 C ATOM 219 OG1 THR A 143 1.456 -4.624 2.824 1.00 0.00 O ATOM 220 CG2 THR A 143 0.877 -6.661 1.744 1.00 0.00 C ATOM 0 H THR A 143 3.356 -3.530 0.887 1.00 0.00 H new ATOM 0 HA THR A 143 3.533 -6.183 2.256 1.00 0.00 H new ATOM 0 HB THR A 143 1.343 -4.818 0.735 1.00 0.00 H new ATOM 0 HG1 THR A 143 0.531 -4.758 3.120 1.00 0.00 H new ATOM 0 HG21 THR A 143 -0.178 -6.427 1.888 1.00 0.00 H new ATOM 0 HG22 THR A 143 0.997 -7.249 0.834 1.00 0.00 H new ATOM 0 HG23 THR A 143 1.241 -7.234 2.597 1.00 0.00 H new ATOM 228 N ASP A 144 4.559 -7.226 0.170 1.00 0.00 N ATOM 229 CA ASP A 144 5.078 -7.965 -1.008 1.00 0.00 C ATOM 230 C ASP A 144 5.423 -9.400 -0.545 1.00 0.00 C ATOM 231 O ASP A 144 4.770 -10.386 -0.889 1.00 0.00 O ATOM 232 CB ASP A 144 6.271 -7.180 -1.626 1.00 0.00 C ATOM 233 CG ASP A 144 6.788 -7.765 -2.947 1.00 0.00 C ATOM 234 OD1 ASP A 144 7.747 -8.533 -3.019 1.00 0.00 O ATOM 235 OD2 ASP A 144 6.057 -7.336 -4.026 1.00 0.00 O ATOM 236 OXT ASP A 144 6.524 -9.456 0.277 1.00 0.00 O ATOM 0 H ASP A 144 5.025 -7.469 1.044 1.00 0.00 H new ATOM 0 HA ASP A 144 4.342 -8.051 -1.808 1.00 0.00 H new ATOM 0 HB2 ASP A 144 5.965 -6.147 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 144 7.089 -7.157 -0.906 1.00 0.00 H new