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 45:sc= 0.337 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 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 40:sc= 0.313 USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 144 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 127 -10.499 1.573 2.711 1.00 0.00 C HETATM 2 O ACE A 127 -10.109 1.136 1.625 1.00 0.00 O HETATM 3 CH3 ACE A 127 -11.135 0.636 3.738 1.00 0.00 C HETATM 0 H1 ACE A 127 -10.548 0.650 4.656 1.00 0.00 H new HETATM 0 H2 ACE A 127 -12.151 0.967 3.952 1.00 0.00 H new HETATM 0 H3 ACE A 127 -11.160 -0.378 3.339 1.00 0.00 H new ATOM 7 N ALA A 128 -10.400 2.859 3.085 1.00 0.00 N ATOM 8 CA ALA A 128 -9.806 3.909 2.218 1.00 0.00 C ATOM 9 C ALA A 128 -8.316 4.122 2.603 1.00 0.00 C ATOM 10 O ALA A 128 -8.000 4.828 3.567 1.00 0.00 O ATOM 11 CB ALA A 128 -10.636 5.200 2.364 1.00 0.00 C ATOM 0 H ALA A 128 -10.724 3.206 3.988 1.00 0.00 H new ATOM 0 HA ALA A 128 -9.830 3.606 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 128 -10.210 5.980 1.732 1.00 0.00 H new ATOM 0 HB2 ALA A 128 -11.665 5.008 2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 128 -10.621 5.527 3.404 1.00 0.00 H new ATOM 17 N CYS A 129 -7.417 3.472 1.841 1.00 0.00 N ATOM 18 CA CYS A 129 -5.950 3.516 2.083 1.00 0.00 C ATOM 19 C CYS A 129 -5.232 4.336 0.972 1.00 0.00 C ATOM 20 O CYS A 129 -5.633 4.318 -0.198 1.00 0.00 O ATOM 21 CB CYS A 129 -5.440 2.061 2.153 1.00 0.00 C ATOM 22 SG CYS A 129 -3.806 2.026 2.907 1.00 0.00 S ATOM 0 H CYS A 129 -7.680 2.900 1.039 1.00 0.00 H new ATOM 0 HA CYS A 129 -5.730 4.020 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 129 -6.132 1.451 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 129 -5.398 1.632 1.152 1.00 0.00 H new ATOM 27 N LYS A 130 -4.148 5.044 1.348 1.00 0.00 N ATOM 28 CA LYS A 130 -3.370 5.901 0.406 1.00 0.00 C ATOM 29 C LYS A 130 -2.416 5.065 -0.506 1.00 0.00 C ATOM 30 O LYS A 130 -1.855 4.048 -0.083 1.00 0.00 O ATOM 31 CB LYS A 130 -2.620 7.017 1.201 1.00 0.00 C ATOM 32 CG LYS A 130 -1.249 6.724 1.863 1.00 0.00 C ATOM 33 CD LYS A 130 -1.247 5.665 2.986 1.00 0.00 C ATOM 34 CE LYS A 130 0.153 5.335 3.534 1.00 0.00 C ATOM 35 NZ LYS A 130 0.722 6.405 4.377 1.00 0.00 N ATOM 0 H LYS A 130 -3.783 5.044 2.301 1.00 0.00 H new ATOM 0 HA LYS A 130 -4.068 6.385 -0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -2.476 7.856 0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -3.292 7.358 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -0.556 6.401 1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -0.859 7.657 2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -1.873 6.019 3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -1.703 4.750 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 130 0.099 4.415 4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 130 0.826 5.145 2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 1.664 6.119 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 0.804 7.279 3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 0.100 6.572 5.193 1.00 0.00 H new ATOM 49 N SER A 131 -2.227 5.533 -1.753 1.00 0.00 N ATOM 50 CA SER A 131 -1.345 4.867 -2.749 1.00 0.00 C ATOM 51 C SER A 131 0.101 5.429 -2.644 1.00 0.00 C ATOM 52 O SER A 131 0.429 6.470 -3.223 1.00 0.00 O ATOM 53 CB SER A 131 -1.956 5.016 -4.165 1.00 0.00 C ATOM 54 OG SER A 131 -2.098 6.378 -4.562 1.00 0.00 O ATOM 0 H SER A 131 -2.676 6.379 -2.105 1.00 0.00 H new ATOM 0 HA SER A 131 -1.277 3.799 -2.540 1.00 0.00 H new ATOM 0 HB2 SER A 131 -1.325 4.496 -4.885 1.00 0.00 H new ATOM 0 HB3 SER A 131 -2.932 4.531 -4.188 1.00 0.00 H new ATOM 0 HG SER A 131 -1.278 6.869 -4.346 1.00 0.00 H new ATOM 60 N THR A 132 0.948 4.730 -1.866 1.00 0.00 N ATOM 61 CA THR A 132 2.361 5.135 -1.626 1.00 0.00 C ATOM 62 C THR A 132 3.183 3.814 -1.541 1.00 0.00 C ATOM 63 O THR A 132 3.508 3.356 -0.443 1.00 0.00 O ATOM 64 CB THR A 132 2.430 6.034 -0.344 1.00 0.00 C ATOM 65 OG1 THR A 132 1.650 7.213 -0.530 1.00 0.00 O ATOM 66 CG2 THR A 132 3.844 6.507 0.029 1.00 0.00 C ATOM 0 H THR A 132 0.682 3.871 -1.384 1.00 0.00 H new ATOM 0 HA THR A 132 2.784 5.747 -2.423 1.00 0.00 H new ATOM 0 HB THR A 132 2.056 5.397 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 132 1.698 7.768 0.277 1.00 0.00 H new ATOM 0 HG21 THR A 132 3.797 7.122 0.927 1.00 0.00 H new ATOM 0 HG22 THR A 132 4.480 5.642 0.215 1.00 0.00 H new ATOM 0 HG23 THR A 132 4.260 7.093 -0.791 1.00 0.00 H new ATOM 74 N GLN A 133 3.534 3.209 -2.698 1.00 0.00 N ATOM 75 CA GLN A 133 4.204 1.876 -2.741 1.00 0.00 C ATOM 76 C GLN A 133 5.738 2.029 -2.518 1.00 0.00 C ATOM 77 O GLN A 133 6.487 2.427 -3.416 1.00 0.00 O ATOM 78 CB GLN A 133 3.870 1.144 -4.070 1.00 0.00 C ATOM 79 CG GLN A 133 2.408 0.632 -4.143 1.00 0.00 C ATOM 80 CD GLN A 133 2.066 -0.102 -5.448 1.00 0.00 C ATOM 81 OE1 GLN A 133 1.553 0.488 -6.398 1.00 0.00 O ATOM 82 NE2 GLN A 133 2.328 -1.398 -5.523 1.00 0.00 N ATOM 0 H GLN A 133 3.367 3.617 -3.618 1.00 0.00 H new ATOM 0 HA GLN A 133 3.822 1.258 -1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 133 4.052 1.821 -4.904 1.00 0.00 H new ATOM 0 HB3 GLN A 133 4.549 0.300 -4.191 1.00 0.00 H new ATOM 0 HG2 GLN A 133 2.227 -0.039 -3.303 1.00 0.00 H new ATOM 0 HG3 GLN A 133 1.731 1.479 -4.027 1.00 0.00 H new ATOM 0 HE21 GLN A 133 2.753 -1.879 -4.731 1.00 0.00 H new ATOM 0 HE22 GLN A 133 2.104 -1.915 -6.373 1.00 0.00 H new ATOM 91 N ASP A 134 6.158 1.736 -1.274 1.00 0.00 N ATOM 92 CA ASP A 134 7.565 1.879 -0.800 1.00 0.00 C ATOM 93 C ASP A 134 8.035 0.598 -0.013 1.00 0.00 C ATOM 94 O ASP A 134 7.188 -0.220 0.369 1.00 0.00 O ATOM 95 CB ASP A 134 7.650 3.149 0.101 1.00 0.00 C ATOM 96 CG ASP A 134 7.665 4.473 -0.680 1.00 0.00 C ATOM 97 OD1 ASP A 134 6.581 4.967 -1.059 1.00 0.00 O ATOM 98 OD2 ASP A 134 8.764 5.018 -0.925 1.00 0.00 O ATOM 0 H ASP A 134 5.528 1.387 -0.552 1.00 0.00 H new ATOM 0 HA ASP A 134 8.231 1.986 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 134 6.802 3.153 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 134 8.551 3.089 0.711 1.00 0.00 H new ATOM 103 N PRO A 135 9.355 0.378 0.298 1.00 0.00 N ATOM 104 CA PRO A 135 9.832 -0.793 1.097 1.00 0.00 C ATOM 105 C PRO A 135 9.212 -1.031 2.510 1.00 0.00 C ATOM 106 O PRO A 135 8.917 -2.183 2.843 1.00 0.00 O ATOM 107 CB PRO A 135 11.356 -0.572 1.162 1.00 0.00 C ATOM 108 CG PRO A 135 11.692 0.252 -0.079 1.00 0.00 C ATOM 109 CD PRO A 135 10.478 1.164 -0.254 1.00 0.00 C ATOM 0 HA PRO A 135 9.508 -1.711 0.607 1.00 0.00 H new ATOM 0 HB2 PRO A 135 11.639 -0.046 2.073 1.00 0.00 H new ATOM 0 HB3 PRO A 135 11.892 -1.521 1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 135 12.607 0.827 0.059 1.00 0.00 H new ATOM 0 HG3 PRO A 135 11.844 -0.383 -0.952 1.00 0.00 H new ATOM 0 HD2 PRO A 135 10.606 2.105 0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 135 10.314 1.412 -1.303 1.00 0.00 H new ATOM 117 N MET A 136 8.984 0.032 3.309 1.00 0.00 N ATOM 118 CA MET A 136 8.255 -0.069 4.612 1.00 0.00 C ATOM 119 C MET A 136 6.695 -0.222 4.505 1.00 0.00 C ATOM 120 O MET A 136 6.068 -0.697 5.456 1.00 0.00 O ATOM 121 CB MET A 136 8.661 1.135 5.512 1.00 0.00 C ATOM 122 CG MET A 136 8.129 2.547 5.169 1.00 0.00 C ATOM 123 SD MET A 136 8.563 3.084 3.495 1.00 0.00 S ATOM 124 CE MET A 136 10.319 3.473 3.646 1.00 0.00 C ATOM 0 H MET A 136 9.291 0.978 3.082 1.00 0.00 H new ATOM 0 HA MET A 136 8.565 -1.009 5.068 1.00 0.00 H new ATOM 0 HB2 MET A 136 8.347 0.904 6.530 1.00 0.00 H new ATOM 0 HB3 MET A 136 9.750 1.187 5.519 1.00 0.00 H new ATOM 0 HG2 MET A 136 7.044 2.556 5.277 1.00 0.00 H new ATOM 0 HG3 MET A 136 8.527 3.263 5.888 1.00 0.00 H new ATOM 0 HE1 MET A 136 10.700 3.814 2.683 1.00 0.00 H new ATOM 0 HE2 MET A 136 10.455 4.259 4.389 1.00 0.00 H new ATOM 0 HE3 MET A 136 10.864 2.582 3.957 1.00 0.00 H new ATOM 134 N PHE A 137 6.088 0.159 3.363 1.00 0.00 N ATOM 135 CA PHE A 137 4.644 -0.037 3.069 1.00 0.00 C ATOM 136 C PHE A 137 4.391 -1.493 2.568 1.00 0.00 C ATOM 137 O PHE A 137 5.239 -2.097 1.900 1.00 0.00 O ATOM 138 CB PHE A 137 4.281 1.037 2.002 1.00 0.00 C ATOM 139 CG PHE A 137 2.837 1.091 1.464 1.00 0.00 C ATOM 140 CD1 PHE A 137 2.493 0.351 0.325 1.00 0.00 C ATOM 141 CD2 PHE A 137 1.923 2.018 1.978 1.00 0.00 C ATOM 142 CE1 PHE A 137 1.275 0.567 -0.313 1.00 0.00 C ATOM 143 CE2 PHE A 137 0.706 2.232 1.335 1.00 0.00 C ATOM 144 CZ PHE A 137 0.392 1.518 0.182 1.00 0.00 C ATOM 0 H PHE A 137 6.590 0.619 2.604 1.00 0.00 H new ATOM 0 HA PHE A 137 4.016 0.085 3.951 1.00 0.00 H new ATOM 0 HB2 PHE A 137 4.512 2.014 2.426 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.946 0.894 1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 137 3.177 -0.391 -0.060 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.162 2.569 2.876 1.00 0.00 H new ATOM 0 HE1 PHE A 137 1.017 -0.004 -1.192 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.006 2.952 1.731 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.541 1.704 -0.329 1.00 0.00 H new ATOM 154 N THR A 138 3.198 -2.023 2.888 1.00 0.00 N ATOM 155 CA THR A 138 2.753 -3.370 2.430 1.00 0.00 C ATOM 156 C THR A 138 1.682 -3.168 1.303 1.00 0.00 C ATOM 157 O THR A 138 0.552 -2.792 1.638 1.00 0.00 O ATOM 158 CB THR A 138 2.200 -4.238 3.604 1.00 0.00 C ATOM 159 OG1 THR A 138 1.191 -3.546 4.338 1.00 0.00 O ATOM 160 CG2 THR A 138 3.286 -4.688 4.597 1.00 0.00 C ATOM 0 H THR A 138 2.511 -1.541 3.468 1.00 0.00 H new ATOM 0 HA THR A 138 3.607 -3.921 2.036 1.00 0.00 H new ATOM 0 HB THR A 138 1.783 -5.122 3.122 1.00 0.00 H new ATOM 0 HG1 THR A 138 0.619 -3.048 3.718 1.00 0.00 H new ATOM 0 HG21 THR A 138 2.832 -5.287 5.386 1.00 0.00 H new ATOM 0 HG22 THR A 138 4.033 -5.285 4.073 1.00 0.00 H new ATOM 0 HG23 THR A 138 3.764 -3.812 5.035 1.00 0.00 H new ATOM 168 N PRO A 139 1.953 -3.409 -0.019 1.00 0.00 N ATOM 169 CA PRO A 139 0.935 -3.279 -1.102 1.00 0.00 C ATOM 170 C PRO A 139 -0.352 -4.147 -0.987 1.00 0.00 C ATOM 171 O PRO A 139 -1.452 -3.633 -1.200 1.00 0.00 O ATOM 172 CB PRO A 139 1.744 -3.574 -2.381 1.00 0.00 C ATOM 173 CG PRO A 139 3.190 -3.240 -2.029 1.00 0.00 C ATOM 174 CD PRO A 139 3.307 -3.642 -0.560 1.00 0.00 C ATOM 0 HA PRO A 139 0.484 -2.287 -1.067 1.00 0.00 H new ATOM 0 HB2 PRO A 139 1.643 -4.618 -2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 139 1.393 -2.969 -3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 139 3.892 -3.793 -2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 139 3.403 -2.181 -2.172 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.606 -4.685 -0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 139 4.054 -3.042 -0.040 1.00 0.00 H new ATOM 182 N LYS A 140 -0.211 -5.437 -0.627 1.00 0.00 N ATOM 183 CA LYS A 140 -1.356 -6.365 -0.413 1.00 0.00 C ATOM 184 C LYS A 140 -2.097 -5.980 0.902 1.00 0.00 C ATOM 185 O LYS A 140 -1.529 -6.050 1.998 1.00 0.00 O ATOM 186 CB LYS A 140 -0.853 -7.833 -0.363 1.00 0.00 C ATOM 187 CG LYS A 140 -0.351 -8.388 -1.718 1.00 0.00 C ATOM 188 CD LYS A 140 0.203 -9.829 -1.666 1.00 0.00 C ATOM 189 CE LYS A 140 1.545 -10.023 -0.927 1.00 0.00 C ATOM 190 NZ LYS A 140 2.688 -9.382 -1.606 1.00 0.00 N ATOM 0 H LYS A 140 0.698 -5.873 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 140 -2.056 -6.280 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -0.045 -7.902 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -1.662 -8.468 -0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -1.172 -8.356 -2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 140 0.429 -7.728 -2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -0.544 -10.465 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 140 0.322 -10.186 -2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 140 1.458 -9.618 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 140 1.744 -11.090 -0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 3.556 -9.550 -1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 2.796 -9.785 -2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 2.518 -8.359 -1.680 1.00 0.00 H new ATOM 204 N GLY A 141 -3.357 -5.542 0.749 1.00 0.00 N ATOM 205 CA GLY A 141 -4.168 -4.977 1.860 1.00 0.00 C ATOM 206 C GLY A 141 -4.350 -3.433 1.849 1.00 0.00 C ATOM 207 O GLY A 141 -5.351 -2.968 2.400 1.00 0.00 O ATOM 0 H GLY A 141 -3.849 -5.566 -0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -5.154 -5.440 1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -3.704 -5.262 2.804 1.00 0.00 H new ATOM 211 N CYS A 142 -3.429 -2.651 1.243 1.00 0.00 N ATOM 212 CA CYS A 142 -3.560 -1.178 1.110 1.00 0.00 C ATOM 213 C CYS A 142 -3.793 -0.858 -0.396 1.00 0.00 C ATOM 214 O CYS A 142 -4.958 -0.777 -0.799 1.00 0.00 O ATOM 215 CB CYS A 142 -2.346 -0.488 1.777 1.00 0.00 C ATOM 216 SG CYS A 142 -2.487 1.301 1.602 1.00 0.00 S ATOM 0 H CYS A 142 -2.572 -3.021 0.831 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.421 -0.772 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.298 -0.757 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -1.421 -0.836 1.317 1.00 0.00 H new ATOM 221 N ASP A 143 -2.733 -0.673 -1.214 1.00 0.00 N ATOM 222 CA ASP A 143 -2.863 -0.402 -2.674 1.00 0.00 C ATOM 223 C ASP A 143 -1.843 -1.311 -3.407 1.00 0.00 C ATOM 224 O ASP A 143 -0.631 -1.074 -3.350 1.00 0.00 O ATOM 225 CB ASP A 143 -2.624 1.099 -2.997 1.00 0.00 C ATOM 226 CG ASP A 143 -3.776 2.018 -2.563 1.00 0.00 C ATOM 227 OD1 ASP A 143 -3.887 2.310 -1.353 1.00 0.00 O ATOM 228 OD2 ASP A 143 -4.574 2.445 -3.425 1.00 0.00 O ATOM 0 H ASP A 143 -1.767 -0.706 -0.889 1.00 0.00 H new ATOM 0 HA ASP A 143 -3.875 -0.625 -3.011 1.00 0.00 H new ATOM 0 HB2 ASP A 143 -1.707 1.425 -2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 143 -2.468 1.210 -4.070 1.00 0.00 H new ATOM 233 N ASN A 144 -2.357 -2.353 -4.092 1.00 0.00 N ATOM 234 CA ASN A 144 -1.521 -3.346 -4.813 1.00 0.00 C ATOM 235 C ASN A 144 -1.540 -3.010 -6.322 1.00 0.00 C ATOM 236 O ASN A 144 -0.506 -2.531 -6.838 1.00 0.00 O ATOM 237 CB ASN A 144 -2.038 -4.774 -4.485 1.00 0.00 C ATOM 238 CG ASN A 144 -1.070 -5.909 -4.874 1.00 0.00 C ATOM 239 OD1 ASN A 144 -0.008 -6.074 -4.276 1.00 0.00 O ATOM 240 ND2 ASN A 144 -1.413 -6.710 -5.871 1.00 0.00 N ATOM 241 OXT ASN A 144 -2.577 -3.217 -6.995 1.00 0.00 O ATOM 0 H ASN A 144 -3.358 -2.533 -4.163 1.00 0.00 H new ATOM 0 HA ASN A 144 -0.480 -3.308 -4.493 1.00 0.00 H new ATOM 0 HB2 ASN A 144 -2.241 -4.837 -3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 144 -2.986 -4.930 -4.999 1.00 0.00 H new ATOM 0 HD21 ASN A 144 -0.794 -7.472 -6.149 1.00 0.00 H new ATOM 0 HD22 ASN A 144 -2.296 -6.565 -6.361 1.00 0.00 H new TER 248 ASN A 144