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 -35:sc= 0.539 USER MOD Set 1.2: A 131 THR OG1 : rot -59:sc= 0.566 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 K(o=0,f=-0.95) USER MOD Single : A 143 THR OG1 : rot 39:sc= 0.0939 USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 128 -3.220 -6.007 5.515 1.00 0.00 N ATOM 8 CA SER A 128 -2.871 -5.533 4.151 1.00 0.00 C ATOM 9 C SER A 128 -2.159 -4.151 4.191 1.00 0.00 C ATOM 10 O SER A 128 -2.540 -3.254 4.953 1.00 0.00 O ATOM 11 CB SER A 128 -4.156 -5.479 3.289 1.00 0.00 C ATOM 12 OG SER A 128 -5.128 -4.576 3.809 1.00 0.00 O ATOM 0 HA SER A 128 -2.167 -6.234 3.702 1.00 0.00 H new ATOM 0 HB2 SER A 128 -3.895 -5.181 2.273 1.00 0.00 H new ATOM 0 HB3 SER A 128 -4.589 -6.477 3.227 1.00 0.00 H new ATOM 0 HG SER A 128 -5.096 -4.590 4.788 1.00 0.00 H new ATOM 18 N CYS A 129 -1.138 -3.987 3.329 1.00 0.00 N ATOM 19 CA CYS A 129 -0.403 -2.703 3.165 1.00 0.00 C ATOM 20 C CYS A 129 -1.298 -1.666 2.424 1.00 0.00 C ATOM 21 O CYS A 129 -1.777 -0.735 3.076 1.00 0.00 O ATOM 22 CB CYS A 129 0.950 -2.981 2.475 1.00 0.00 C ATOM 23 SG CYS A 129 1.863 -1.442 2.273 1.00 0.00 S ATOM 0 H CYS A 129 -0.795 -4.734 2.725 1.00 0.00 H new ATOM 0 HA CYS A 129 -0.174 -2.255 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 129 1.533 -3.685 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.784 -3.446 1.503 1.00 0.00 H new ATOM 28 N ALA A 130 -1.579 -1.852 1.114 1.00 0.00 N ATOM 29 CA ALA A 130 -2.566 -1.023 0.379 1.00 0.00 C ATOM 30 C ALA A 130 -3.985 -1.601 0.640 1.00 0.00 C ATOM 31 O ALA A 130 -4.430 -2.547 -0.020 1.00 0.00 O ATOM 32 CB ALA A 130 -2.199 -1.001 -1.116 1.00 0.00 C ATOM 0 H ALA A 130 -1.136 -2.570 0.542 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.555 0.010 0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.922 -0.393 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.202 -0.577 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.212 -2.018 -1.509 1.00 0.00 H new ATOM 38 N THR A 131 -4.667 -1.028 1.650 1.00 0.00 N ATOM 39 CA THR A 131 -6.008 -1.494 2.105 1.00 0.00 C ATOM 40 C THR A 131 -7.124 -0.894 1.192 1.00 0.00 C ATOM 41 O THR A 131 -7.852 -1.670 0.566 1.00 0.00 O ATOM 42 CB THR A 131 -6.188 -1.183 3.626 1.00 0.00 C ATOM 43 OG1 THR A 131 -5.077 -1.673 4.375 1.00 0.00 O ATOM 44 CG2 THR A 131 -7.443 -1.833 4.238 1.00 0.00 C ATOM 0 H THR A 131 -4.312 -0.230 2.178 1.00 0.00 H new ATOM 0 HA THR A 131 -6.092 -2.576 2.004 1.00 0.00 H new ATOM 0 HB THR A 131 -6.277 -0.098 3.683 1.00 0.00 H new ATOM 0 HG1 THR A 131 -4.994 -2.641 4.243 1.00 0.00 H new ATOM 0 HG21 THR A 131 -7.507 -1.577 5.295 1.00 0.00 H new ATOM 0 HG22 THR A 131 -8.331 -1.467 3.722 1.00 0.00 H new ATOM 0 HG23 THR A 131 -7.381 -2.916 4.130 1.00 0.00 H new ATOM 52 N THR A 132 -7.247 0.451 1.096 1.00 0.00 N ATOM 53 CA THR A 132 -8.214 1.119 0.181 1.00 0.00 C ATOM 54 C THR A 132 -7.466 1.303 -1.182 1.00 0.00 C ATOM 55 O THR A 132 -7.398 0.331 -1.942 1.00 0.00 O ATOM 56 CB THR A 132 -8.799 2.393 0.878 1.00 0.00 C ATOM 57 OG1 THR A 132 -9.378 2.044 2.133 1.00 0.00 O ATOM 58 CG2 THR A 132 -9.904 3.088 0.063 1.00 0.00 C ATOM 0 H THR A 132 -6.685 1.103 1.644 1.00 0.00 H new ATOM 0 HA THR A 132 -9.112 0.544 -0.044 1.00 0.00 H new ATOM 0 HB THR A 132 -7.955 3.075 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 132 -9.739 2.848 2.561 1.00 0.00 H new ATOM 0 HG21 THR A 132 -10.262 3.962 0.607 1.00 0.00 H new ATOM 0 HG22 THR A 132 -9.503 3.400 -0.901 1.00 0.00 H new ATOM 0 HG23 THR A 132 -10.730 2.395 -0.095 1.00 0.00 H new ATOM 66 N VAL A 133 -6.902 2.491 -1.493 1.00 0.00 N ATOM 67 CA VAL A 133 -6.105 2.723 -2.733 1.00 0.00 C ATOM 68 C VAL A 133 -5.274 4.024 -2.504 1.00 0.00 C ATOM 69 O VAL A 133 -5.691 5.120 -2.895 1.00 0.00 O ATOM 70 CB VAL A 133 -6.983 2.720 -4.042 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.145 3.743 -4.108 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.120 2.810 -5.320 1.00 0.00 C ATOM 0 H VAL A 133 -6.982 3.317 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.420 1.894 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.476 1.749 -3.989 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -8.669 3.637 -5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.839 3.559 -3.288 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -7.745 4.754 -4.025 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -6.767 2.805 -6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -5.539 3.732 -5.303 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.444 1.956 -5.363 1.00 0.00 H new ATOM 82 N ASP A 134 -4.093 3.898 -1.865 1.00 0.00 N ATOM 83 CA ASP A 134 -3.181 5.050 -1.622 1.00 0.00 C ATOM 84 C ASP A 134 -1.732 4.484 -1.582 1.00 0.00 C ATOM 85 O ASP A 134 -1.201 4.147 -0.517 1.00 0.00 O ATOM 86 CB ASP A 134 -3.513 5.833 -0.318 1.00 0.00 C ATOM 87 CG ASP A 134 -4.889 6.506 -0.219 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.138 7.612 -0.697 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.799 5.730 0.453 1.00 0.00 O ATOM 0 H ASP A 134 -3.742 3.011 -1.505 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.302 5.777 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.416 5.144 0.521 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.753 6.603 -0.187 1.00 0.00 H new ATOM 95 N ALA A 135 -1.085 4.395 -2.760 1.00 0.00 N ATOM 96 CA ALA A 135 0.292 3.836 -2.889 1.00 0.00 C ATOM 97 C ALA A 135 1.432 4.708 -2.276 1.00 0.00 C ATOM 98 O ALA A 135 2.341 4.149 -1.656 1.00 0.00 O ATOM 99 CB ALA A 135 0.566 3.566 -4.382 1.00 0.00 C ATOM 0 H ALA A 135 -1.489 4.702 -3.645 1.00 0.00 H new ATOM 0 HA ALA A 135 0.310 2.920 -2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.569 3.156 -4.500 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.164 2.852 -4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.487 4.499 -4.941 1.00 0.00 H new ATOM 105 N LYS A 136 1.387 6.048 -2.437 1.00 0.00 N ATOM 106 CA LYS A 136 2.358 6.988 -1.805 1.00 0.00 C ATOM 107 C LYS A 136 2.157 7.166 -0.263 1.00 0.00 C ATOM 108 O LYS A 136 3.149 7.377 0.441 1.00 0.00 O ATOM 109 CB LYS A 136 2.297 8.378 -2.501 1.00 0.00 C ATOM 110 CG LYS A 136 2.814 8.465 -3.958 1.00 0.00 C ATOM 111 CD LYS A 136 1.807 8.025 -5.046 1.00 0.00 C ATOM 112 CE LYS A 136 2.283 8.243 -6.496 1.00 0.00 C ATOM 113 NZ LYS A 136 3.368 7.324 -6.894 1.00 0.00 N ATOM 0 H LYS A 136 0.681 6.515 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 136 3.340 6.535 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.261 8.716 -2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.869 9.083 -1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 136 3.113 9.494 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 136 3.709 7.850 -4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 136 1.583 6.967 -4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 136 0.874 8.570 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 136 1.438 8.113 -7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 136 2.626 9.271 -6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 3.645 7.519 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 4.188 7.464 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 3.037 6.341 -6.816 1.00 0.00 H new ATOM 126 N PHE A 137 0.910 7.075 0.257 1.00 0.00 N ATOM 127 CA PHE A 137 0.603 7.145 1.717 1.00 0.00 C ATOM 128 C PHE A 137 1.322 6.028 2.546 1.00 0.00 C ATOM 129 O PHE A 137 2.072 6.354 3.470 1.00 0.00 O ATOM 130 CB PHE A 137 -0.947 7.113 1.853 1.00 0.00 C ATOM 131 CG PHE A 137 -1.506 7.378 3.261 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.647 8.690 3.727 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.908 6.314 4.077 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.168 8.931 4.997 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.429 6.557 5.345 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.557 7.866 5.805 1.00 0.00 C ATOM 0 H PHE A 137 0.080 6.950 -0.323 1.00 0.00 H new ATOM 0 HA PHE A 137 0.995 8.068 2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.367 7.853 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.301 6.137 1.521 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.351 9.518 3.100 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.813 5.299 3.721 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.270 9.945 5.355 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.734 5.732 5.971 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.959 8.055 6.790 1.00 0.00 H new ATOM 146 N ARG A 138 1.113 4.743 2.194 1.00 0.00 N ATOM 147 CA ARG A 138 1.842 3.600 2.808 1.00 0.00 C ATOM 148 C ARG A 138 3.248 3.404 2.123 1.00 0.00 C ATOM 149 O ARG A 138 3.435 3.891 1.000 1.00 0.00 O ATOM 150 CB ARG A 138 0.992 2.302 2.693 1.00 0.00 C ATOM 151 CG ARG A 138 -0.387 2.316 3.399 1.00 0.00 C ATOM 152 CD ARG A 138 -1.555 2.623 2.443 1.00 0.00 C ATOM 153 NE ARG A 138 -2.859 2.591 3.143 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.055 2.551 2.526 1.00 0.00 C ATOM 155 NH1 ARG A 138 -4.210 2.497 1.206 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.139 2.566 3.276 1.00 0.00 N ATOM 0 H ARG A 138 0.440 4.463 1.481 1.00 0.00 H new ATOM 0 HA ARG A 138 2.007 3.818 3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.832 2.091 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.575 1.475 3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.557 1.348 3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -0.373 3.060 4.195 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.408 3.605 1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.560 1.897 1.630 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.851 2.600 4.163 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.392 2.484 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -5.147 2.469 0.803 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.056 2.607 4.292 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -6.061 2.537 2.841 1.00 0.00 H new ATOM 169 N PRO A 139 4.263 2.701 2.719 1.00 0.00 N ATOM 170 CA PRO A 139 5.612 2.529 2.109 1.00 0.00 C ATOM 171 C PRO A 139 5.626 1.899 0.684 1.00 0.00 C ATOM 172 O PRO A 139 5.035 0.837 0.453 1.00 0.00 O ATOM 173 CB PRO A 139 6.347 1.652 3.140 1.00 0.00 C ATOM 174 CG PRO A 139 5.666 1.954 4.472 1.00 0.00 C ATOM 175 CD PRO A 139 4.200 2.164 4.094 1.00 0.00 C ATOM 0 HA PRO A 139 6.083 3.494 1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.268 0.595 2.887 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.410 1.892 3.177 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.783 1.131 5.177 1.00 0.00 H new ATOM 0 HG3 PRO A 139 6.088 2.841 4.945 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.639 1.230 4.133 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.708 2.860 4.773 1.00 0.00 H new ATOM 183 N ASN A 140 6.296 2.585 -0.261 1.00 0.00 N ATOM 184 CA ASN A 140 6.337 2.174 -1.693 1.00 0.00 C ATOM 185 C ASN A 140 7.258 0.930 -1.857 1.00 0.00 C ATOM 186 O ASN A 140 8.467 0.985 -1.608 1.00 0.00 O ATOM 187 CB ASN A 140 6.814 3.354 -2.587 1.00 0.00 C ATOM 188 CG ASN A 140 5.820 4.533 -2.700 1.00 0.00 C ATOM 189 OD1 ASN A 140 5.790 5.425 -1.853 1.00 0.00 O ATOM 190 ND2 ASN A 140 4.992 4.559 -3.735 1.00 0.00 N ATOM 0 H ASN A 140 6.824 3.435 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 140 5.332 1.903 -2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.757 3.731 -2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 140 7.017 2.973 -3.588 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.323 5.323 -3.834 1.00 0.00 H new ATOM 0 HD22 ASN A 140 5.024 3.815 -4.432 1.00 0.00 H new ATOM 197 N GLY A 141 6.630 -0.192 -2.241 1.00 0.00 N ATOM 198 CA GLY A 141 7.282 -1.523 -2.282 1.00 0.00 C ATOM 199 C GLY A 141 7.153 -2.299 -0.946 1.00 0.00 C ATOM 200 O GLY A 141 8.169 -2.732 -0.395 1.00 0.00 O ATOM 0 H GLY A 141 5.653 -0.209 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 141 6.840 -2.114 -3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.338 -1.398 -2.523 1.00 0.00 H new ATOM 204 N CYS A 142 5.910 -2.489 -0.458 1.00 0.00 N ATOM 205 CA CYS A 142 5.611 -3.217 0.799 1.00 0.00 C ATOM 206 C CYS A 142 4.815 -4.525 0.525 1.00 0.00 C ATOM 207 O CYS A 142 4.056 -4.635 -0.446 1.00 0.00 O ATOM 208 CB CYS A 142 4.804 -2.269 1.709 1.00 0.00 C ATOM 209 SG CYS A 142 3.284 -1.720 0.901 1.00 0.00 S ATOM 0 H CYS A 142 5.075 -2.139 -0.928 1.00 0.00 H new ATOM 0 HA CYS A 142 6.542 -3.513 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 142 4.559 -2.777 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 142 5.414 -1.403 1.968 1.00 0.00 H new ATOM 214 N THR A 143 4.972 -5.510 1.432 1.00 0.00 N ATOM 215 CA THR A 143 4.267 -6.821 1.345 1.00 0.00 C ATOM 216 C THR A 143 2.806 -6.670 1.869 1.00 0.00 C ATOM 217 O THR A 143 2.580 -6.283 3.022 1.00 0.00 O ATOM 218 CB THR A 143 5.025 -7.936 2.131 1.00 0.00 C ATOM 219 OG1 THR A 143 5.246 -7.556 3.488 1.00 0.00 O ATOM 220 CG2 THR A 143 6.385 -8.315 1.515 1.00 0.00 C ATOM 0 H THR A 143 5.585 -5.428 2.243 1.00 0.00 H new ATOM 0 HA THR A 143 4.242 -7.126 0.299 1.00 0.00 H new ATOM 0 HB THR A 143 4.371 -8.806 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 143 4.459 -7.080 3.827 1.00 0.00 H new ATOM 0 HG21 THR A 143 6.852 -9.095 2.116 1.00 0.00 H new ATOM 0 HG22 THR A 143 6.235 -8.680 0.499 1.00 0.00 H new ATOM 0 HG23 THR A 143 7.032 -7.438 1.493 1.00 0.00 H new ATOM 228 N ASP A 144 1.828 -6.985 0.999 1.00 0.00 N ATOM 229 CA ASP A 144 0.383 -6.851 1.314 1.00 0.00 C ATOM 230 C ASP A 144 -0.127 -8.158 1.972 1.00 0.00 C ATOM 231 O ASP A 144 -0.451 -8.225 3.157 1.00 0.00 O ATOM 232 CB ASP A 144 -0.364 -6.449 0.010 1.00 0.00 C ATOM 233 CG ASP A 144 -1.824 -6.022 0.219 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.185 -4.846 0.252 1.00 0.00 O ATOM 235 OD2 ASP A 144 -2.671 -7.093 0.350 1.00 0.00 O ATOM 236 OXT ASP A 144 -0.173 -9.221 1.102 1.00 0.00 O ATOM 0 H ASP A 144 2.011 -7.339 0.060 1.00 0.00 H new ATOM 0 HA ASP A 144 0.192 -6.064 2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 144 0.176 -5.630 -0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -0.340 -7.291 -0.682 1.00 0.00 H new