USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 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 8:sc= 0.315 USER MOD Set 1.2: A 131 THR OG1 : rot 104:sc= 0.653 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -143:sc= 0.068 (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 -1.452 -3.249 10.659 1.00 0.00 C HETATM 2 O ACE A 127 -0.244 -3.367 10.880 1.00 0.00 O HETATM 3 CH3 ACE A 127 -2.410 -2.861 11.785 1.00 0.00 C HETATM 0 H1 ACE A 127 -2.913 -1.928 11.530 1.00 0.00 H new HETATM 0 H2 ACE A 127 -3.152 -3.648 11.919 1.00 0.00 H new HETATM 0 H3 ACE A 127 -1.849 -2.730 12.711 1.00 0.00 H new ATOM 7 N SER A 128 -2.017 -3.435 9.457 1.00 0.00 N ATOM 8 CA SER A 128 -1.238 -3.811 8.245 1.00 0.00 C ATOM 9 C SER A 128 -0.689 -2.566 7.481 1.00 0.00 C ATOM 10 O SER A 128 -1.175 -1.440 7.641 1.00 0.00 O ATOM 11 CB SER A 128 -2.136 -4.694 7.339 1.00 0.00 C ATOM 12 OG SER A 128 -3.268 -3.985 6.839 1.00 0.00 O ATOM 0 H SER A 128 -3.018 -3.333 9.287 1.00 0.00 H new ATOM 0 HA SER A 128 -0.357 -4.376 8.550 1.00 0.00 H new ATOM 0 HB2 SER A 128 -1.546 -5.068 6.502 1.00 0.00 H new ATOM 0 HB3 SER A 128 -2.475 -5.562 7.904 1.00 0.00 H new ATOM 0 HG SER A 128 -3.186 -3.035 7.067 1.00 0.00 H new ATOM 18 N CYS A 129 0.326 -2.795 6.624 1.00 0.00 N ATOM 19 CA CYS A 129 0.918 -1.727 5.766 1.00 0.00 C ATOM 20 C CYS A 129 -0.058 -1.194 4.666 1.00 0.00 C ATOM 21 O CYS A 129 -0.186 0.026 4.526 1.00 0.00 O ATOM 22 CB CYS A 129 2.242 -2.239 5.160 1.00 0.00 C ATOM 23 SG CYS A 129 3.212 -0.836 4.580 1.00 0.00 S ATOM 0 H CYS A 129 0.760 -3.710 6.501 1.00 0.00 H new ATOM 0 HA CYS A 129 1.117 -0.864 6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 129 2.804 -2.801 5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.038 -2.921 4.335 1.00 0.00 H new ATOM 28 N ALA A 130 -0.750 -2.088 3.922 1.00 0.00 N ATOM 29 CA ALA A 130 -1.807 -1.700 2.958 1.00 0.00 C ATOM 30 C ALA A 130 -3.185 -1.737 3.672 1.00 0.00 C ATOM 31 O ALA A 130 -3.731 -2.812 3.945 1.00 0.00 O ATOM 32 CB ALA A 130 -1.756 -2.651 1.749 1.00 0.00 C ATOM 0 H ALA A 130 -0.593 -3.095 3.972 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.648 -0.685 2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.531 -2.373 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -0.779 -2.580 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -1.922 -3.675 2.084 1.00 0.00 H new ATOM 38 N THR A 131 -3.717 -0.543 3.990 1.00 0.00 N ATOM 39 CA THR A 131 -5.008 -0.383 4.717 1.00 0.00 C ATOM 40 C THR A 131 -5.848 0.697 3.968 1.00 0.00 C ATOM 41 O THR A 131 -6.846 0.343 3.332 1.00 0.00 O ATOM 42 CB THR A 131 -4.748 -0.091 6.233 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.974 -1.139 6.807 1.00 0.00 O ATOM 44 CG2 THR A 131 -6.030 0.017 7.076 1.00 0.00 C ATOM 0 H THR A 131 -3.271 0.343 3.754 1.00 0.00 H new ATOM 0 HA THR A 131 -5.596 -1.301 4.717 1.00 0.00 H new ATOM 0 HB THR A 131 -4.234 0.870 6.252 1.00 0.00 H new ATOM 0 HG1 THR A 131 -3.049 -0.838 6.921 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.767 0.220 8.114 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.650 0.828 6.693 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.583 -0.920 7.019 1.00 0.00 H new ATOM 52 N THR A 132 -5.456 1.989 4.034 1.00 0.00 N ATOM 53 CA THR A 132 -6.176 3.105 3.358 1.00 0.00 C ATOM 54 C THR A 132 -5.618 3.217 1.908 1.00 0.00 C ATOM 55 O THR A 132 -4.414 3.415 1.719 1.00 0.00 O ATOM 56 CB THR A 132 -5.992 4.423 4.172 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.408 4.233 5.522 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.807 5.608 3.623 1.00 0.00 C ATOM 0 H THR A 132 -4.634 2.293 4.555 1.00 0.00 H new ATOM 0 HA THR A 132 -7.249 2.917 3.308 1.00 0.00 H new ATOM 0 HB THR A 132 -4.931 4.659 4.094 1.00 0.00 H new ATOM 0 HG1 THR A 132 -6.286 5.067 6.022 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.629 6.489 4.240 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.502 5.815 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.868 5.360 3.643 1.00 0.00 H new ATOM 66 N VAL A 133 -6.512 3.104 0.905 1.00 0.00 N ATOM 67 CA VAL A 133 -6.127 3.055 -0.537 1.00 0.00 C ATOM 68 C VAL A 133 -5.691 4.461 -1.068 1.00 0.00 C ATOM 69 O VAL A 133 -6.508 5.292 -1.473 1.00 0.00 O ATOM 70 CB VAL A 133 -7.264 2.343 -1.354 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.646 3.042 -1.394 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.814 1.990 -2.789 1.00 0.00 C ATOM 0 H VAL A 133 -7.518 3.044 1.061 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.233 2.447 -0.672 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.429 1.437 -0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.338 2.447 -1.990 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -9.033 3.141 -0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.541 4.031 -1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.632 1.499 -3.317 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.536 2.902 -3.318 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.956 1.319 -2.747 1.00 0.00 H new ATOM 82 N ASP A 134 -4.366 4.685 -1.038 1.00 0.00 N ATOM 83 CA ASP A 134 -3.712 5.943 -1.482 1.00 0.00 C ATOM 84 C ASP A 134 -2.229 5.595 -1.795 1.00 0.00 C ATOM 85 O ASP A 134 -1.552 4.909 -1.018 1.00 0.00 O ATOM 86 CB ASP A 134 -3.753 7.066 -0.403 1.00 0.00 C ATOM 87 CG ASP A 134 -5.105 7.756 -0.189 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.752 7.669 0.854 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.503 8.474 -1.287 1.00 0.00 O ATOM 0 H ASP A 134 -3.702 3.989 -0.700 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.247 6.327 -2.350 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.433 6.639 0.547 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -3.020 7.826 -0.673 1.00 0.00 H new ATOM 95 N ALA A 135 -1.708 6.122 -2.919 1.00 0.00 N ATOM 96 CA ALA A 135 -0.287 5.913 -3.330 1.00 0.00 C ATOM 97 C ALA A 135 0.792 6.460 -2.338 1.00 0.00 C ATOM 98 O ALA A 135 1.785 5.767 -2.099 1.00 0.00 O ATOM 99 CB ALA A 135 -0.096 6.530 -4.730 1.00 0.00 C ATOM 0 H ALA A 135 -2.244 6.699 -3.567 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.120 4.836 -3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.936 6.389 -5.052 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.766 6.042 -5.437 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.322 7.596 -4.692 1.00 0.00 H new ATOM 105 N LYS A 136 0.592 7.661 -1.751 1.00 0.00 N ATOM 106 CA LYS A 136 1.472 8.204 -0.674 1.00 0.00 C ATOM 107 C LYS A 136 1.375 7.463 0.705 1.00 0.00 C ATOM 108 O LYS A 136 2.365 7.465 1.443 1.00 0.00 O ATOM 109 CB LYS A 136 1.251 9.738 -0.518 1.00 0.00 C ATOM 110 CG LYS A 136 -0.103 10.279 0.012 1.00 0.00 C ATOM 111 CD LYS A 136 -1.229 10.384 -1.038 1.00 0.00 C ATOM 112 CE LYS A 136 -2.518 10.999 -0.465 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.559 11.126 -1.500 1.00 0.00 N ATOM 0 H LYS A 136 -0.176 8.283 -2.003 1.00 0.00 H new ATOM 0 HA LYS A 136 2.492 8.013 -1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.031 10.112 0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.420 10.190 -1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.442 9.632 0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.063 11.267 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.884 10.989 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -1.448 9.391 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.888 10.378 0.351 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -2.299 11.981 -0.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.094 12.005 -1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.113 11.149 -2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -4.206 10.313 -1.444 1.00 0.00 H new ATOM 126 N PHE A 137 0.228 6.828 1.048 1.00 0.00 N ATOM 127 CA PHE A 137 0.080 6.002 2.281 1.00 0.00 C ATOM 128 C PHE A 137 0.999 4.735 2.279 1.00 0.00 C ATOM 129 O PHE A 137 1.731 4.541 3.253 1.00 0.00 O ATOM 130 CB PHE A 137 -1.430 5.650 2.454 1.00 0.00 C ATOM 131 CG PHE A 137 -1.806 4.920 3.761 1.00 0.00 C ATOM 132 CD1 PHE A 137 -2.145 5.653 4.904 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.829 3.520 3.817 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.501 4.997 6.081 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.178 2.867 4.995 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.518 3.605 6.125 1.00 0.00 C ATOM 0 H PHE A 137 -0.620 6.871 0.483 1.00 0.00 H new ATOM 0 HA PHE A 137 0.418 6.580 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -2.007 6.573 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.737 5.029 1.612 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.131 6.732 4.874 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.574 2.944 2.940 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.764 5.568 6.959 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.185 1.788 5.033 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.795 3.098 7.037 1.00 0.00 H new ATOM 146 N ARG A 138 0.958 3.897 1.220 1.00 0.00 N ATOM 147 CA ARG A 138 1.751 2.645 1.155 1.00 0.00 C ATOM 148 C ARG A 138 3.200 2.915 0.621 1.00 0.00 C ATOM 149 O ARG A 138 3.322 3.445 -0.491 1.00 0.00 O ATOM 150 CB ARG A 138 1.099 1.583 0.233 1.00 0.00 C ATOM 151 CG ARG A 138 -0.256 1.002 0.689 1.00 0.00 C ATOM 152 CD ARG A 138 -1.496 1.772 0.193 1.00 0.00 C ATOM 153 NE ARG A 138 -2.751 1.088 0.589 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.469 0.262 -0.197 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.142 -0.047 -1.450 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.566 -0.272 0.308 1.00 0.00 N ATOM 0 H ARG A 138 0.383 4.064 0.395 1.00 0.00 H new ATOM 0 HA ARG A 138 1.786 2.266 2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.963 2.027 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.801 0.757 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.326 -0.030 0.345 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.275 0.976 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.486 2.783 0.601 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.458 1.866 -0.892 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.099 1.257 1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.302 0.350 -1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -3.732 -0.680 -1.990 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.845 -0.055 1.265 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.134 -0.902 -0.259 1.00 0.00 H new ATOM 169 N PRO A 139 4.308 2.525 1.321 1.00 0.00 N ATOM 170 CA PRO A 139 5.693 2.625 0.785 1.00 0.00 C ATOM 171 C PRO A 139 5.980 1.679 -0.423 1.00 0.00 C ATOM 172 O PRO A 139 5.298 0.664 -0.612 1.00 0.00 O ATOM 173 CB PRO A 139 6.567 2.270 2.008 1.00 0.00 C ATOM 174 CG PRO A 139 5.680 2.493 3.232 1.00 0.00 C ATOM 175 CD PRO A 139 4.282 2.127 2.739 1.00 0.00 C ATOM 0 HA PRO A 139 5.891 3.614 0.371 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.910 1.237 1.957 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.456 2.899 2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.987 1.865 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.725 3.526 3.576 1.00 0.00 H new ATOM 0 HD2 PRO A 139 4.081 1.062 2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.508 2.659 3.292 1.00 0.00 H new ATOM 183 N ASN A 140 7.015 2.010 -1.221 1.00 0.00 N ATOM 184 CA ASN A 140 7.393 1.218 -2.424 1.00 0.00 C ATOM 185 C ASN A 140 8.069 -0.120 -1.995 1.00 0.00 C ATOM 186 O ASN A 140 9.178 -0.136 -1.451 1.00 0.00 O ATOM 187 CB ASN A 140 8.304 2.095 -3.327 1.00 0.00 C ATOM 188 CG ASN A 140 8.574 1.514 -4.730 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.701 1.511 -5.598 1.00 0.00 O ATOM 190 ND2 ASN A 140 9.775 1.016 -4.981 1.00 0.00 N ATOM 0 H ASN A 140 7.610 2.822 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 140 6.511 0.944 -3.002 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.845 3.077 -3.438 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.258 2.244 -2.821 1.00 0.00 H new ATOM 0 HD21 ASN A 140 9.983 0.625 -5.900 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.492 1.023 -4.255 1.00 0.00 H new ATOM 197 N GLY A 141 7.345 -1.228 -2.230 1.00 0.00 N ATOM 198 CA GLY A 141 7.745 -2.576 -1.765 1.00 0.00 C ATOM 199 C GLY A 141 7.535 -2.804 -0.246 1.00 0.00 C ATOM 200 O GLY A 141 8.481 -3.209 0.435 1.00 0.00 O ATOM 0 H GLY A 141 6.466 -1.219 -2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.176 -3.324 -2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.796 -2.735 -2.004 1.00 0.00 H new ATOM 204 N CYS A 142 6.308 -2.568 0.266 1.00 0.00 N ATOM 205 CA CYS A 142 5.999 -2.715 1.715 1.00 0.00 C ATOM 206 C CYS A 142 5.505 -4.153 2.051 1.00 0.00 C ATOM 207 O CYS A 142 6.242 -4.893 2.709 1.00 0.00 O ATOM 208 CB CYS A 142 5.007 -1.612 2.145 1.00 0.00 C ATOM 209 SG CYS A 142 4.997 -1.474 3.943 1.00 0.00 S ATOM 0 H CYS A 142 5.511 -2.274 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 142 6.911 -2.581 2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.291 -0.659 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.006 -1.848 1.783 1.00 0.00 H new ATOM 214 N THR A 143 4.290 -4.538 1.604 1.00 0.00 N ATOM 215 CA THR A 143 3.699 -5.880 1.865 1.00 0.00 C ATOM 216 C THR A 143 3.398 -6.562 0.496 1.00 0.00 C ATOM 217 O THR A 143 2.704 -6.002 -0.361 1.00 0.00 O ATOM 218 CB THR A 143 2.460 -5.761 2.810 1.00 0.00 C ATOM 219 OG1 THR A 143 2.009 -7.071 3.139 1.00 0.00 O ATOM 220 CG2 THR A 143 1.242 -4.973 2.285 1.00 0.00 C ATOM 0 H THR A 143 3.686 -3.930 1.051 1.00 0.00 H new ATOM 0 HA THR A 143 4.400 -6.522 2.399 1.00 0.00 H new ATOM 0 HB THR A 143 2.832 -5.185 3.657 1.00 0.00 H new ATOM 0 HG1 THR A 143 1.232 -7.010 3.733 1.00 0.00 H new ATOM 0 HG21 THR A 143 0.457 -4.970 3.041 1.00 0.00 H new ATOM 0 HG22 THR A 143 1.539 -3.947 2.067 1.00 0.00 H new ATOM 0 HG23 THR A 143 0.868 -5.444 1.376 1.00 0.00 H new ATOM 228 N ASP A 144 3.921 -7.789 0.316 1.00 0.00 N ATOM 229 CA ASP A 144 3.733 -8.584 -0.930 1.00 0.00 C ATOM 230 C ASP A 144 2.406 -9.386 -0.902 1.00 0.00 C ATOM 231 O ASP A 144 1.564 -9.309 -1.797 1.00 0.00 O ATOM 232 CB ASP A 144 4.978 -9.473 -1.216 1.00 0.00 C ATOM 233 CG ASP A 144 5.361 -10.539 -0.170 1.00 0.00 C ATOM 234 OD1 ASP A 144 6.043 -10.298 0.826 1.00 0.00 O ATOM 235 OD2 ASP A 144 4.853 -11.775 -0.479 1.00 0.00 O ATOM 236 OXT ASP A 144 2.269 -10.179 0.213 1.00 0.00 O ATOM 0 H ASP A 144 4.485 -8.263 1.022 1.00 0.00 H new ATOM 0 HA ASP A 144 3.645 -7.891 -1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 144 4.814 -9.981 -2.166 1.00 0.00 H new ATOM 0 HB3 ASP A 144 5.836 -8.814 -1.350 1.00 0.00 H new TER 243 ASP A 144