USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.059 8.619 -7.162 1.00 0.00 N ATOM 49 CA PRO A 4 1.154 8.443 -6.381 1.00 0.00 C ATOM 50 C PRO A 4 0.845 8.063 -4.938 1.00 0.00 C ATOM 51 O PRO A 4 1.734 7.659 -4.192 1.00 0.00 O ATOM 52 CB PRO A 4 1.836 9.820 -6.445 1.00 0.00 C ATOM 53 CG PRO A 4 0.893 10.724 -7.185 1.00 0.00 C ATOM 54 CD PRO A 4 -0.440 10.029 -7.223 1.00 0.00 C ATOM 0 HA PRO A 4 1.778 7.637 -6.768 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.035 10.202 -5.444 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.795 9.755 -6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.811 11.689 -6.685 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.256 10.918 -8.194 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.072 10.316 -6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.994 10.261 -8.133 1.00 0.00 H new ATOM 62 N VAL A 5 -0.428 8.169 -4.561 1.00 0.00 N ATOM 63 CA VAL A 5 -0.862 7.811 -3.215 1.00 0.00 C ATOM 64 C VAL A 5 -1.113 6.318 -3.157 1.00 0.00 C ATOM 65 O VAL A 5 -0.802 5.648 -2.172 1.00 0.00 O ATOM 66 CB VAL A 5 -2.147 8.560 -2.812 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.503 8.268 -1.362 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.987 10.056 -3.039 1.00 0.00 C ATOM 0 H VAL A 5 -1.176 8.500 -5.170 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.075 8.096 -2.517 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.964 8.206 -3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.413 8.805 -1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.664 7.197 -1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.688 8.592 -0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.904 10.568 -2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -1.158 10.429 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.784 10.244 -4.093 1.00 0.00 H new ATOM 78 N LEU A 6 -1.664 5.810 -4.250 1.00 0.00 N ATOM 79 CA LEU A 6 -1.959 4.400 -4.396 1.00 0.00 C ATOM 80 C LEU A 6 -0.703 3.566 -4.157 1.00 0.00 C ATOM 81 O LEU A 6 -0.779 2.419 -3.716 1.00 0.00 O ATOM 82 CB LEU A 6 -2.510 4.161 -5.803 1.00 0.00 C ATOM 83 CG LEU A 6 -2.406 2.728 -6.326 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.311 1.804 -5.527 1.00 0.00 C ATOM 85 CD2 LEU A 6 -2.759 2.681 -7.804 1.00 0.00 C ATOM 0 H LEU A 6 -1.919 6.371 -5.063 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.702 4.098 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.559 4.457 -5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.984 4.819 -6.495 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.378 2.385 -6.206 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.225 0.788 -5.912 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.014 1.821 -4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.344 2.140 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.681 1.655 -8.164 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.779 3.039 -7.946 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.071 3.315 -8.363 1.00 0.00 H new ATOM 97 N GLY A 7 0.452 4.159 -4.445 1.00 0.00 N ATOM 98 CA GLY A 7 1.711 3.469 -4.252 1.00 0.00 C ATOM 99 C GLY A 7 2.139 3.477 -2.800 1.00 0.00 C ATOM 100 O GLY A 7 2.677 2.494 -2.295 1.00 0.00 O ATOM 0 H GLY A 7 0.536 5.108 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.618 2.440 -4.598 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.482 3.942 -4.861 1.00 0.00 H new ATOM 104 N LEU A 8 1.886 4.595 -2.131 1.00 0.00 N ATOM 105 CA LEU A 8 2.230 4.754 -0.719 1.00 0.00 C ATOM 106 C LEU A 8 1.231 4.012 0.158 1.00 0.00 C ATOM 107 O LEU A 8 1.572 3.499 1.224 1.00 0.00 O ATOM 108 CB LEU A 8 2.234 6.235 -0.324 1.00 0.00 C ATOM 109 CG LEU A 8 2.386 7.221 -1.476 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.322 8.653 -0.967 1.00 0.00 C ATOM 111 CD2 LEU A 8 3.685 6.974 -2.227 1.00 0.00 C ATOM 0 H LEU A 8 1.440 5.413 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 8 3.227 4.339 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.304 6.456 0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.046 6.402 0.384 1.00 0.00 H new ATOM 0 HG LEU A 8 1.559 7.068 -2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.432 9.342 -1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.361 8.824 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.126 8.821 -0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.774 7.689 -3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.528 7.095 -1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.686 5.961 -2.629 1.00 0.00 H new ATOM 123 N VAL A 9 -0.005 3.967 -0.313 1.00 0.00 N ATOM 124 CA VAL A 9 -1.088 3.308 0.394 1.00 0.00 C ATOM 125 C VAL A 9 -0.972 1.807 0.207 1.00 0.00 C ATOM 126 O VAL A 9 -0.957 1.045 1.171 1.00 0.00 O ATOM 127 CB VAL A 9 -2.458 3.842 -0.098 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.202 2.833 -0.969 1.00 0.00 C ATOM 129 CG2 VAL A 9 -3.318 4.265 1.083 1.00 0.00 C ATOM 0 H VAL A 9 -0.285 4.388 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.018 3.527 1.459 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.256 4.711 -0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.154 3.258 -1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.600 2.596 -1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.383 1.923 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.276 4.637 0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -3.485 3.409 1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.810 5.052 1.640 1.00 0.00 H new ATOM 139 N GLY A 10 -0.833 1.399 -1.046 1.00 0.00 N ATOM 140 CA GLY A 10 -0.662 0.001 -1.352 1.00 0.00 C ATOM 141 C GLY A 10 0.668 -0.483 -0.829 1.00 0.00 C ATOM 142 O GLY A 10 0.865 -1.678 -0.611 1.00 0.00 O ATOM 0 H GLY A 10 -0.836 2.018 -1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.470 -0.579 -0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.716 -0.153 -2.430 1.00 0.00 H new ATOM 146 N SER A 11 1.582 0.464 -0.605 1.00 0.00 N ATOM 147 CA SER A 11 2.897 0.128 -0.077 1.00 0.00 C ATOM 148 C SER A 11 2.761 -0.318 1.370 1.00 0.00 C ATOM 149 O SER A 11 3.319 -1.337 1.778 1.00 0.00 O ATOM 150 CB SER A 11 3.842 1.329 -0.171 1.00 0.00 C ATOM 151 OG SER A 11 4.916 1.210 0.746 1.00 0.00 O ATOM 0 H SER A 11 1.434 1.458 -0.780 1.00 0.00 H new ATOM 0 HA SER A 11 3.319 -0.683 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.234 1.408 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.289 2.247 0.030 1.00 0.00 H new ATOM 0 HG SER A 11 5.504 1.989 0.664 1.00 0.00 H new ATOM 157 N ALA A 12 1.997 0.452 2.137 1.00 0.00 N ATOM 158 CA ALA A 12 1.760 0.147 3.537 1.00 0.00 C ATOM 159 C ALA A 12 0.647 -0.884 3.688 1.00 0.00 C ATOM 160 O ALA A 12 0.666 -1.698 4.611 1.00 0.00 O ATOM 161 CB ALA A 12 1.415 1.416 4.303 1.00 0.00 C ATOM 0 H ALA A 12 1.530 1.297 1.807 1.00 0.00 H new ATOM 0 HA ALA A 12 2.674 -0.276 3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.240 1.172 5.351 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.242 2.122 4.228 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.516 1.864 3.879 1.00 0.00 H new ATOM 167 N LEU A 13 -0.325 -0.848 2.776 1.00 0.00 N ATOM 168 CA LEU A 13 -1.442 -1.787 2.824 1.00 0.00 C ATOM 169 C LEU A 13 -0.999 -3.178 2.401 1.00 0.00 C ATOM 170 O LEU A 13 -1.208 -4.156 3.117 1.00 0.00 O ATOM 171 CB LEU A 13 -2.553 -1.321 1.901 1.00 0.00 C ATOM 172 CG LEU A 13 -3.595 -0.399 2.540 1.00 0.00 C ATOM 173 CD1 LEU A 13 -2.946 0.884 3.036 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.707 -0.087 1.551 1.00 0.00 C ATOM 0 H LEU A 13 -0.361 -0.184 2.002 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.805 -1.826 3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.105 -0.802 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.064 -2.198 1.504 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.029 -0.915 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.704 1.525 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.186 0.643 3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.482 1.405 2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.439 0.569 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.287 0.407 0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.194 -1.014 1.246 1.00 0.00 H new ATOM 186 N GLY A 14 -0.361 -3.251 1.240 1.00 0.00 N ATOM 187 CA GLY A 14 0.129 -4.521 0.746 1.00 0.00 C ATOM 188 C GLY A 14 1.276 -5.022 1.589 1.00 0.00 C ATOM 189 O GLY A 14 1.595 -6.211 1.587 1.00 0.00 O ATOM 0 H GLY A 14 -0.175 -2.453 0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.678 -5.253 0.751 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.454 -4.412 -0.289 1.00 0.00 H new ATOM 193 N GLY A 15 1.899 -4.096 2.311 1.00 0.00 N ATOM 194 CA GLY A 15 3.020 -4.445 3.163 1.00 0.00 C ATOM 195 C GLY A 15 2.635 -5.411 4.266 1.00 0.00 C ATOM 196 O GLY A 15 3.208 -6.495 4.377 1.00 0.00 O ATOM 0 H GLY A 15 1.646 -3.108 2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.809 -4.889 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.431 -3.538 3.606 1.00 0.00 H new