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 Set 1.1: A 128 SER OG : rot 180:sc= 0.0814 USER MOD Set 1.2: A 131 THR OG1 : rot 95:sc= 0.0825 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 ----------------------------------------------------------------- ATOM 7 N SER A 128 -1.577 3.000 8.828 1.00 0.00 N ATOM 8 CA SER A 128 -0.513 2.055 8.382 1.00 0.00 C ATOM 9 C SER A 128 -0.666 1.696 6.868 1.00 0.00 C ATOM 10 O SER A 128 -1.534 2.218 6.158 1.00 0.00 O ATOM 11 CB SER A 128 -0.554 0.821 9.329 1.00 0.00 C ATOM 12 OG SER A 128 -1.746 0.058 9.163 1.00 0.00 O ATOM 0 HA SER A 128 0.473 2.513 8.453 1.00 0.00 H new ATOM 0 HB2 SER A 128 0.312 0.187 9.136 1.00 0.00 H new ATOM 0 HB3 SER A 128 -0.479 1.156 10.364 1.00 0.00 H new ATOM 0 HG SER A 128 -1.732 -0.708 9.774 1.00 0.00 H new ATOM 18 N CYS A 129 0.201 0.791 6.364 1.00 0.00 N ATOM 19 CA CYS A 129 0.109 0.267 4.970 1.00 0.00 C ATOM 20 C CYS A 129 -1.194 -0.558 4.699 1.00 0.00 C ATOM 21 O CYS A 129 -1.881 -0.282 3.712 1.00 0.00 O ATOM 22 CB CYS A 129 1.382 -0.550 4.654 1.00 0.00 C ATOM 23 SG CYS A 129 1.296 -1.211 2.977 1.00 0.00 S ATOM 0 H CYS A 129 0.978 0.403 6.899 1.00 0.00 H new ATOM 0 HA CYS A 129 0.044 1.121 4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.264 0.082 4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 129 1.487 -1.366 5.370 1.00 0.00 H new ATOM 28 N ALA A 130 -1.547 -1.529 5.572 1.00 0.00 N ATOM 29 CA ALA A 130 -2.823 -2.291 5.476 1.00 0.00 C ATOM 30 C ALA A 130 -4.111 -1.469 5.800 1.00 0.00 C ATOM 31 O ALA A 130 -5.099 -1.606 5.072 1.00 0.00 O ATOM 32 CB ALA A 130 -2.721 -3.510 6.415 1.00 0.00 C ATOM 0 H ALA A 130 -0.963 -1.809 6.360 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.939 -2.584 4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.644 -4.087 6.364 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.884 -4.137 6.108 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.562 -3.169 7.438 1.00 0.00 H new ATOM 38 N THR A 131 -4.110 -0.632 6.864 1.00 0.00 N ATOM 39 CA THR A 131 -5.293 0.178 7.284 1.00 0.00 C ATOM 40 C THR A 131 -5.614 1.318 6.262 1.00 0.00 C ATOM 41 O THR A 131 -6.719 1.322 5.711 1.00 0.00 O ATOM 42 CB THR A 131 -5.065 0.696 8.742 1.00 0.00 C ATOM 43 OG1 THR A 131 -4.813 -0.399 9.620 1.00 0.00 O ATOM 44 CG2 THR A 131 -6.262 1.462 9.336 1.00 0.00 C ATOM 0 H THR A 131 -3.293 -0.495 7.459 1.00 0.00 H new ATOM 0 HA THR A 131 -6.183 -0.451 7.287 1.00 0.00 H new ATOM 0 HB THR A 131 -4.219 1.378 8.664 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.846 -0.527 9.714 1.00 0.00 H new ATOM 0 HG21 THR A 131 -6.021 1.786 10.348 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.479 2.333 8.718 1.00 0.00 H new ATOM 0 HG23 THR A 131 -7.135 0.809 9.362 1.00 0.00 H new ATOM 52 N THR A 132 -4.675 2.255 6.005 1.00 0.00 N ATOM 53 CA THR A 132 -4.876 3.362 5.030 1.00 0.00 C ATOM 54 C THR A 132 -4.537 2.819 3.608 1.00 0.00 C ATOM 55 O THR A 132 -3.387 2.471 3.313 1.00 0.00 O ATOM 56 CB THR A 132 -4.007 4.591 5.436 1.00 0.00 C ATOM 57 OG1 THR A 132 -4.328 5.000 6.762 1.00 0.00 O ATOM 58 CG2 THR A 132 -4.208 5.821 4.533 1.00 0.00 C ATOM 0 H THR A 132 -3.762 2.270 6.460 1.00 0.00 H new ATOM 0 HA THR A 132 -5.910 3.707 5.026 1.00 0.00 H new ATOM 0 HB THR A 132 -2.975 4.254 5.341 1.00 0.00 H new ATOM 0 HG1 THR A 132 -3.776 5.771 7.009 1.00 0.00 H new ATOM 0 HG21 THR A 132 -3.570 6.634 4.879 1.00 0.00 H new ATOM 0 HG22 THR A 132 -3.946 5.565 3.506 1.00 0.00 H new ATOM 0 HG23 THR A 132 -5.251 6.136 4.574 1.00 0.00 H new ATOM 66 N VAL A 133 -5.571 2.761 2.747 1.00 0.00 N ATOM 67 CA VAL A 133 -5.461 2.212 1.365 1.00 0.00 C ATOM 68 C VAL A 133 -5.240 3.428 0.413 1.00 0.00 C ATOM 69 O VAL A 133 -6.199 4.033 -0.080 1.00 0.00 O ATOM 70 CB VAL A 133 -6.729 1.344 1.028 1.00 0.00 C ATOM 71 CG1 VAL A 133 -6.749 0.816 -0.427 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.917 0.130 1.975 1.00 0.00 C ATOM 0 H VAL A 133 -6.508 3.090 2.981 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.618 1.531 1.248 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.552 2.045 1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -7.651 0.226 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -6.737 1.658 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -5.872 0.192 -0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.810 -0.423 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.047 -0.523 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -7.026 0.482 3.001 1.00 0.00 H new ATOM 82 N ASP A 134 -3.960 3.775 0.183 1.00 0.00 N ATOM 83 CA ASP A 134 -3.557 4.906 -0.695 1.00 0.00 C ATOM 84 C ASP A 134 -2.118 4.614 -1.200 1.00 0.00 C ATOM 85 O ASP A 134 -1.211 4.335 -0.408 1.00 0.00 O ATOM 86 CB ASP A 134 -3.564 6.279 0.042 1.00 0.00 C ATOM 87 CG ASP A 134 -4.945 6.914 0.252 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.526 7.568 -0.613 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.448 6.666 1.503 1.00 0.00 O ATOM 0 H ASP A 134 -3.169 3.282 0.598 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.277 4.980 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.092 6.150 1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.946 6.977 -0.522 1.00 0.00 H new ATOM 95 N ALA A 135 -1.902 4.745 -2.524 1.00 0.00 N ATOM 96 CA ALA A 135 -0.555 4.584 -3.149 1.00 0.00 C ATOM 97 C ALA A 135 0.536 5.593 -2.661 1.00 0.00 C ATOM 98 O ALA A 135 1.679 5.178 -2.447 1.00 0.00 O ATOM 99 CB ALA A 135 -0.723 4.668 -4.678 1.00 0.00 C ATOM 0 H ALA A 135 -2.641 4.963 -3.192 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.178 3.611 -2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.249 4.553 -5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -1.390 3.875 -5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -1.147 5.636 -4.945 1.00 0.00 H new ATOM 105 N LYS A 136 0.187 6.884 -2.463 1.00 0.00 N ATOM 106 CA LYS A 136 1.096 7.899 -1.851 1.00 0.00 C ATOM 107 C LYS A 136 1.402 7.702 -0.325 1.00 0.00 C ATOM 108 O LYS A 136 2.462 8.149 0.125 1.00 0.00 O ATOM 109 CB LYS A 136 0.569 9.335 -2.162 1.00 0.00 C ATOM 110 CG LYS A 136 -0.915 9.727 -1.921 1.00 0.00 C ATOM 111 CD LYS A 136 -1.373 9.837 -0.453 1.00 0.00 C ATOM 112 CE LYS A 136 -2.813 10.364 -0.314 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.238 10.398 1.097 1.00 0.00 N ATOM 0 H LYS A 136 -0.727 7.258 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 136 2.068 7.750 -2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.178 10.028 -1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 136 0.781 9.529 -3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -1.097 10.686 -2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.546 8.992 -2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.303 8.857 0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.695 10.499 0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.879 11.365 -0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.491 9.730 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.212 10.757 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.198 9.438 1.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -2.604 11.023 1.635 1.00 0.00 H new ATOM 126 N PHE A 137 0.522 7.038 0.454 1.00 0.00 N ATOM 127 CA PHE A 137 0.746 6.749 1.897 1.00 0.00 C ATOM 128 C PHE A 137 1.650 5.496 2.137 1.00 0.00 C ATOM 129 O PHE A 137 2.553 5.565 2.976 1.00 0.00 O ATOM 130 CB PHE A 137 -0.645 6.596 2.582 1.00 0.00 C ATOM 131 CG PHE A 137 -0.607 6.640 4.121 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.360 5.478 4.863 1.00 0.00 C ATOM 133 CD2 PHE A 137 -0.811 7.851 4.794 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.300 5.532 6.252 1.00 0.00 C ATOM 135 CE2 PHE A 137 -0.766 7.898 6.185 1.00 0.00 C ATOM 136 CZ PHE A 137 -0.509 6.739 6.913 1.00 0.00 C ATOM 0 H PHE A 137 -0.368 6.684 0.104 1.00 0.00 H new ATOM 0 HA PHE A 137 1.294 7.580 2.340 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.301 7.390 2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.088 5.651 2.269 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.216 4.536 4.355 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.004 8.753 4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.091 4.636 6.818 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -0.930 8.833 6.699 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.472 6.777 7.992 1.00 0.00 H new ATOM 146 N ARG A 138 1.390 4.369 1.440 1.00 0.00 N ATOM 147 CA ARG A 138 2.101 3.080 1.652 1.00 0.00 C ATOM 148 C ARG A 138 3.639 3.150 1.340 1.00 0.00 C ATOM 149 O ARG A 138 4.000 3.782 0.339 1.00 0.00 O ATOM 150 CB ARG A 138 1.485 1.980 0.748 1.00 0.00 C ATOM 151 CG ARG A 138 0.042 1.560 1.106 1.00 0.00 C ATOM 152 CD ARG A 138 -0.541 0.565 0.091 1.00 0.00 C ATOM 153 NE ARG A 138 -1.869 0.079 0.527 1.00 0.00 N ATOM 154 CZ ARG A 138 -2.578 -0.873 -0.108 1.00 0.00 C ATOM 155 NH1 ARG A 138 -2.184 -1.470 -1.232 1.00 0.00 N ATOM 156 NH2 ARG A 138 -3.728 -1.242 0.418 1.00 0.00 N ATOM 0 H ARG A 138 0.679 4.323 0.710 1.00 0.00 H new ATOM 0 HA ARG A 138 1.982 2.848 2.710 1.00 0.00 H new ATOM 0 HB2 ARG A 138 1.498 2.332 -0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 138 2.124 1.098 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 138 0.032 1.111 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.592 2.445 1.150 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -0.627 1.044 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 138 0.138 -0.279 -0.027 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.275 0.494 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -1.296 -1.212 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -2.770 -2.185 -1.662 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.056 -0.809 1.281 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -4.290 -1.961 -0.038 1.00 0.00 H new ATOM 169 N PRO A 139 4.563 2.499 2.114 1.00 0.00 N ATOM 170 CA PRO A 139 6.023 2.480 1.814 1.00 0.00 C ATOM 171 C PRO A 139 6.426 1.873 0.437 1.00 0.00 C ATOM 172 O PRO A 139 5.658 1.122 -0.177 1.00 0.00 O ATOM 173 CB PRO A 139 6.598 1.644 2.979 1.00 0.00 C ATOM 174 CG PRO A 139 5.591 1.780 4.117 1.00 0.00 C ATOM 175 CD PRO A 139 4.247 1.844 3.397 1.00 0.00 C ATOM 0 HA PRO A 139 6.409 3.496 1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.723 0.601 2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.580 2.011 3.278 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.640 0.932 4.800 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.773 2.677 4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.827 0.850 3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.515 2.415 3.968 1.00 0.00 H new ATOM 183 N ASN A 140 7.656 2.188 -0.017 1.00 0.00 N ATOM 184 CA ASN A 140 8.197 1.688 -1.311 1.00 0.00 C ATOM 185 C ASN A 140 8.507 0.164 -1.201 1.00 0.00 C ATOM 186 O ASN A 140 9.432 -0.258 -0.499 1.00 0.00 O ATOM 187 CB ASN A 140 9.444 2.536 -1.686 1.00 0.00 C ATOM 188 CG ASN A 140 9.971 2.308 -3.118 1.00 0.00 C ATOM 189 OD1 ASN A 140 9.368 2.746 -4.097 1.00 0.00 O ATOM 190 ND2 ASN A 140 11.097 1.628 -3.270 1.00 0.00 N ATOM 0 H ASN A 140 8.302 2.790 0.493 1.00 0.00 H new ATOM 0 HA ASN A 140 7.466 1.798 -2.112 1.00 0.00 H new ATOM 0 HB2 ASN A 140 9.198 3.591 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 140 10.244 2.314 -0.979 1.00 0.00 H new ATOM 0 HD21 ASN A 140 11.471 1.464 -4.204 1.00 0.00 H new ATOM 0 HD22 ASN A 140 11.590 1.269 -2.453 1.00 0.00 H new ATOM 197 N GLY A 141 7.670 -0.630 -1.888 1.00 0.00 N ATOM 198 CA GLY A 141 7.677 -2.108 -1.801 1.00 0.00 C ATOM 199 C GLY A 141 6.984 -2.697 -0.532 1.00 0.00 C ATOM 200 O GLY A 141 7.537 -3.550 0.172 1.00 0.00 O ATOM 0 H GLY A 141 6.962 -0.266 -2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.185 -2.511 -2.686 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.710 -2.454 -1.826 1.00 0.00 H new ATOM 204 N CYS A 142 5.727 -2.267 -0.292 1.00 0.00 N ATOM 205 CA CYS A 142 4.880 -2.801 0.807 1.00 0.00 C ATOM 206 C CYS A 142 4.003 -3.962 0.269 1.00 0.00 C ATOM 207 O CYS A 142 3.289 -3.822 -0.731 1.00 0.00 O ATOM 208 CB CYS A 142 3.993 -1.696 1.415 1.00 0.00 C ATOM 209 SG CYS A 142 2.841 -2.428 2.606 1.00 0.00 S ATOM 0 H CYS A 142 5.269 -1.545 -0.848 1.00 0.00 H new ATOM 0 HA CYS A 142 5.532 -3.175 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.614 -0.947 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 142 3.441 -1.184 0.627 1.00 0.00 H new ATOM 214 N THR A 143 4.060 -5.096 0.985 1.00 0.00 N ATOM 215 CA THR A 143 3.245 -6.303 0.679 1.00 0.00 C ATOM 216 C THR A 143 2.282 -6.485 1.888 1.00 0.00 C ATOM 217 O THR A 143 2.660 -7.056 2.918 1.00 0.00 O ATOM 218 CB THR A 143 4.178 -7.525 0.412 1.00 0.00 C ATOM 219 OG1 THR A 143 5.056 -7.234 -0.673 1.00 0.00 O ATOM 220 CG2 THR A 143 3.419 -8.811 0.038 1.00 0.00 C ATOM 0 H THR A 143 4.670 -5.211 1.794 1.00 0.00 H new ATOM 0 HA THR A 143 2.654 -6.203 -0.231 1.00 0.00 H new ATOM 0 HB THR A 143 4.711 -7.695 1.347 1.00 0.00 H new ATOM 0 HG1 THR A 143 5.641 -8.003 -0.836 1.00 0.00 H new ATOM 0 HG21 THR A 143 4.132 -9.618 -0.133 1.00 0.00 H new ATOM 0 HG22 THR A 143 2.747 -9.087 0.851 1.00 0.00 H new ATOM 0 HG23 THR A 143 2.839 -8.641 -0.869 1.00 0.00 H new ATOM 228 N ASP A 144 1.043 -5.978 1.741 1.00 0.00 N ATOM 229 CA ASP A 144 0.008 -6.015 2.809 1.00 0.00 C ATOM 230 C ASP A 144 -1.129 -6.997 2.435 1.00 0.00 C ATOM 231 O ASP A 144 -1.464 -7.933 3.161 1.00 0.00 O ATOM 232 CB ASP A 144 -0.480 -4.576 3.149 1.00 0.00 C ATOM 233 CG ASP A 144 -1.211 -3.776 2.055 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.436 -3.742 1.949 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.343 -3.117 1.222 1.00 0.00 O ATOM 236 OXT ASP A 144 -1.718 -6.719 1.223 1.00 0.00 O ATOM 0 H ASP A 144 0.725 -5.530 0.882 1.00 0.00 H new ATOM 0 HA ASP A 144 0.445 -6.405 3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -1.144 -4.645 4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 144 0.388 -3.996 3.461 1.00 0.00 H new