USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 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 12:sc= 0.128 USER MOD Set 1.2: A 131 THR OG1 : rot 105:sc= 0.325 USER MOD Single : A 132 THR OG1 : rot 180:sc= 0 USER MOD Single : A 136 LYS NZ :NH3+ -141:sc= 0.0645 (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 -0.166 -1.994 9.678 1.00 0.00 N ATOM 8 CA SER A 128 0.128 -2.725 8.415 1.00 0.00 C ATOM 9 C SER A 128 0.534 -1.763 7.257 1.00 0.00 C ATOM 10 O SER A 128 0.234 -0.562 7.273 1.00 0.00 O ATOM 11 CB SER A 128 -1.112 -3.580 8.042 1.00 0.00 C ATOM 12 OG SER A 128 -2.254 -2.781 7.744 1.00 0.00 O ATOM 0 HA SER A 128 0.988 -3.376 8.572 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.874 -4.204 7.181 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.348 -4.252 8.867 1.00 0.00 H new ATOM 0 HG SER A 128 -1.982 -1.844 7.648 1.00 0.00 H new ATOM 18 N CYS A 129 1.201 -2.324 6.229 1.00 0.00 N ATOM 19 CA CYS A 129 1.591 -1.573 5.002 1.00 0.00 C ATOM 20 C CYS A 129 0.362 -1.095 4.165 1.00 0.00 C ATOM 21 O CYS A 129 0.246 0.110 3.921 1.00 0.00 O ATOM 22 CB CYS A 129 2.553 -2.448 4.173 1.00 0.00 C ATOM 23 SG CYS A 129 3.158 -1.540 2.741 1.00 0.00 S ATOM 0 H CYS A 129 1.487 -3.303 6.218 1.00 0.00 H new ATOM 0 HA CYS A 129 2.100 -0.657 5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.393 -2.763 4.793 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.041 -3.353 3.847 1.00 0.00 H new ATOM 28 N ALA A 130 -0.550 -2.010 3.765 1.00 0.00 N ATOM 29 CA ALA A 130 -1.803 -1.646 3.062 1.00 0.00 C ATOM 30 C ALA A 130 -2.915 -1.352 4.105 1.00 0.00 C ATOM 31 O ALA A 130 -3.397 -2.263 4.789 1.00 0.00 O ATOM 32 CB ALA A 130 -2.206 -2.789 2.114 1.00 0.00 C ATOM 0 H ALA A 130 -0.441 -3.013 3.918 1.00 0.00 H new ATOM 0 HA ALA A 130 -1.654 -0.746 2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -3.127 -2.524 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.413 -2.953 1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.363 -3.701 2.690 1.00 0.00 H new ATOM 38 N THR A 131 -3.287 -0.065 4.230 1.00 0.00 N ATOM 39 CA THR A 131 -4.300 0.401 5.219 1.00 0.00 C ATOM 40 C THR A 131 -5.299 1.325 4.456 1.00 0.00 C ATOM 41 O THR A 131 -6.394 0.863 4.120 1.00 0.00 O ATOM 42 CB THR A 131 -3.584 1.024 6.464 1.00 0.00 C ATOM 43 OG1 THR A 131 -2.709 0.069 7.056 1.00 0.00 O ATOM 44 CG2 THR A 131 -4.548 1.482 7.572 1.00 0.00 C ATOM 0 H THR A 131 -2.901 0.685 3.656 1.00 0.00 H new ATOM 0 HA THR A 131 -4.893 -0.408 5.646 1.00 0.00 H new ATOM 0 HB THR A 131 -3.053 1.895 6.079 1.00 0.00 H new ATOM 0 HG1 THR A 131 -1.781 0.292 6.832 1.00 0.00 H new ATOM 0 HG21 THR A 131 -3.977 1.902 8.400 1.00 0.00 H new ATOM 0 HG22 THR A 131 -5.224 2.240 7.176 1.00 0.00 H new ATOM 0 HG23 THR A 131 -5.127 0.629 7.926 1.00 0.00 H new ATOM 52 N THR A 132 -4.936 2.596 4.174 1.00 0.00 N ATOM 53 CA THR A 132 -5.798 3.551 3.415 1.00 0.00 C ATOM 54 C THR A 132 -5.337 3.514 1.928 1.00 0.00 C ATOM 55 O THR A 132 -4.136 3.597 1.644 1.00 0.00 O ATOM 56 CB THR A 132 -5.702 4.982 4.029 1.00 0.00 C ATOM 57 OG1 THR A 132 -5.986 4.940 5.426 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.685 5.993 3.410 1.00 0.00 C ATOM 0 H THR A 132 -4.042 2.995 4.461 1.00 0.00 H new ATOM 0 HA THR A 132 -6.848 3.265 3.475 1.00 0.00 H new ATOM 0 HB THR A 132 -4.684 5.311 3.821 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.921 5.843 5.800 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.558 6.964 3.889 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.487 6.086 2.342 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.707 5.645 3.560 1.00 0.00 H new ATOM 66 N VAL A 133 -6.305 3.415 0.993 1.00 0.00 N ATOM 67 CA VAL A 133 -6.030 3.248 -0.467 1.00 0.00 C ATOM 68 C VAL A 133 -5.526 4.577 -1.129 1.00 0.00 C ATOM 69 O VAL A 133 -6.296 5.390 -1.647 1.00 0.00 O ATOM 70 CB VAL A 133 -7.276 2.577 -1.149 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.602 3.379 -1.137 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.965 2.098 -2.584 1.00 0.00 C ATOM 0 H VAL A 133 -7.299 3.447 1.218 1.00 0.00 H new ATOM 0 HA VAL A 133 -5.192 2.568 -0.621 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.462 1.725 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.380 2.804 -1.639 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.901 3.572 -0.107 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.459 4.326 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.855 1.641 -3.016 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.662 2.949 -3.194 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.158 1.366 -2.556 1.00 0.00 H new ATOM 82 N ASP A 134 -4.194 4.747 -1.089 1.00 0.00 N ATOM 83 CA ASP A 134 -3.462 5.910 -1.651 1.00 0.00 C ATOM 84 C ASP A 134 -1.991 5.426 -1.781 1.00 0.00 C ATOM 85 O ASP A 134 -1.374 5.006 -0.794 1.00 0.00 O ATOM 86 CB ASP A 134 -3.517 7.182 -0.754 1.00 0.00 C ATOM 87 CG ASP A 134 -4.841 7.956 -0.770 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.222 8.626 -1.729 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.546 7.807 0.397 1.00 0.00 O ATOM 0 H ASP A 134 -3.573 4.064 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.915 6.212 -2.595 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.303 6.888 0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.720 7.857 -1.065 1.00 0.00 H new ATOM 95 N ALA A 135 -1.421 5.509 -2.998 1.00 0.00 N ATOM 96 CA ALA A 135 -0.028 5.046 -3.276 1.00 0.00 C ATOM 97 C ALA A 135 1.106 5.771 -2.479 1.00 0.00 C ATOM 98 O ALA A 135 2.019 5.094 -1.999 1.00 0.00 O ATOM 99 CB ALA A 135 0.224 5.160 -4.792 1.00 0.00 C ATOM 0 H ALA A 135 -1.898 5.892 -3.814 1.00 0.00 H new ATOM 0 HA ALA A 135 0.025 4.015 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.237 4.827 -5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.492 4.536 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 135 0.105 6.198 -5.104 1.00 0.00 H new ATOM 105 N LYS A 136 1.041 7.112 -2.320 1.00 0.00 N ATOM 106 CA LYS A 136 1.982 7.884 -1.455 1.00 0.00 C ATOM 107 C LYS A 136 1.842 7.609 0.082 1.00 0.00 C ATOM 108 O LYS A 136 2.856 7.636 0.784 1.00 0.00 O ATOM 109 CB LYS A 136 1.893 9.404 -1.789 1.00 0.00 C ATOM 110 CG LYS A 136 0.623 10.216 -1.423 1.00 0.00 C ATOM 111 CD LYS A 136 -0.603 9.991 -2.333 1.00 0.00 C ATOM 112 CE LYS A 136 -1.789 10.903 -1.969 1.00 0.00 C ATOM 113 NZ LYS A 136 -2.926 10.693 -2.881 1.00 0.00 N ATOM 0 H LYS A 136 0.342 7.693 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 136 2.981 7.520 -1.695 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.738 9.891 -1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.042 9.507 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.341 9.972 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 136 0.875 11.276 -1.440 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.318 10.169 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.916 8.949 -2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.101 10.705 -0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.475 11.946 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -3.374 11.607 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.588 10.259 -3.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.621 10.064 -2.430 1.00 0.00 H new ATOM 126 N PHE A 137 0.621 7.330 0.593 1.00 0.00 N ATOM 127 CA PHE A 137 0.391 6.908 2.005 1.00 0.00 C ATOM 128 C PHE A 137 1.032 5.517 2.331 1.00 0.00 C ATOM 129 O PHE A 137 1.769 5.405 3.315 1.00 0.00 O ATOM 130 CB PHE A 137 -1.148 6.920 2.259 1.00 0.00 C ATOM 131 CG PHE A 137 -1.590 6.652 3.711 1.00 0.00 C ATOM 132 CD1 PHE A 137 -1.747 7.714 4.609 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.847 5.344 4.144 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.152 7.470 5.920 1.00 0.00 C ATOM 135 CE2 PHE A 137 -2.243 5.104 5.457 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.400 6.167 6.343 1.00 0.00 C ATOM 0 H PHE A 137 -0.236 7.389 0.043 1.00 0.00 H new ATOM 0 HA PHE A 137 0.886 7.607 2.679 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.540 7.890 1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.609 6.172 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -1.554 8.726 4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.737 4.519 3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.274 8.293 6.609 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.429 4.093 5.789 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.714 5.980 7.359 1.00 0.00 H new ATOM 146 N ARG A 138 0.737 4.483 1.518 1.00 0.00 N ATOM 147 CA ARG A 138 1.230 3.101 1.733 1.00 0.00 C ATOM 148 C ARG A 138 2.753 2.974 1.377 1.00 0.00 C ATOM 149 O ARG A 138 3.131 3.441 0.295 1.00 0.00 O ATOM 150 CB ARG A 138 0.434 2.111 0.848 1.00 0.00 C ATOM 151 CG ARG A 138 -1.069 1.981 1.181 1.00 0.00 C ATOM 152 CD ARG A 138 -1.795 1.055 0.190 1.00 0.00 C ATOM 153 NE ARG A 138 -3.174 0.764 0.645 1.00 0.00 N ATOM 154 CZ ARG A 138 -4.038 -0.038 -0.002 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.770 -0.640 -1.159 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.222 -0.239 0.545 1.00 0.00 N ATOM 0 H ARG A 138 0.149 4.580 0.690 1.00 0.00 H new ATOM 0 HA ARG A 138 1.091 2.864 2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.532 2.421 -0.192 1.00 0.00 H new ATOM 0 HB3 ARG A 138 0.893 1.126 0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -1.185 1.593 2.193 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.532 2.968 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.824 1.522 -0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -1.239 0.123 0.084 1.00 0.00 H new ATOM 0 HE ARG A 138 -3.491 1.203 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.863 -0.504 -1.607 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.471 -1.237 -1.598 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -5.457 0.208 1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.902 -0.842 0.082 1.00 0.00 H new ATOM 169 N PRO A 139 3.641 2.333 2.199 1.00 0.00 N ATOM 170 CA PRO A 139 5.083 2.158 1.873 1.00 0.00 C ATOM 171 C PRO A 139 5.342 1.343 0.569 1.00 0.00 C ATOM 172 O PRO A 139 4.991 0.161 0.471 1.00 0.00 O ATOM 173 CB PRO A 139 5.642 1.470 3.134 1.00 0.00 C ATOM 174 CG PRO A 139 4.696 1.871 4.263 1.00 0.00 C ATOM 175 CD PRO A 139 3.329 1.932 3.584 1.00 0.00 C ATOM 0 HA PRO A 139 5.573 3.106 1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.672 0.387 3.011 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.662 1.795 3.341 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.708 1.143 5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 139 4.972 2.833 4.695 1.00 0.00 H new ATOM 0 HD2 PRO A 139 2.823 0.967 3.617 1.00 0.00 H new ATOM 0 HD3 PRO A 139 2.672 2.653 4.071 1.00 0.00 H new ATOM 183 N ASN A 140 5.939 2.016 -0.432 1.00 0.00 N ATOM 184 CA ASN A 140 6.112 1.456 -1.800 1.00 0.00 C ATOM 185 C ASN A 140 7.269 0.417 -1.825 1.00 0.00 C ATOM 186 O ASN A 140 8.428 0.736 -1.541 1.00 0.00 O ATOM 187 CB ASN A 140 6.367 2.603 -2.818 1.00 0.00 C ATOM 188 CG ASN A 140 5.174 3.561 -3.046 1.00 0.00 C ATOM 189 OD1 ASN A 140 4.157 3.191 -3.633 1.00 0.00 O ATOM 190 ND2 ASN A 140 5.271 4.800 -2.587 1.00 0.00 N ATOM 0 H ASN A 140 6.315 2.958 -0.324 1.00 0.00 H new ATOM 0 HA ASN A 140 5.196 0.940 -2.087 1.00 0.00 H new ATOM 0 HB2 ASN A 140 7.221 3.188 -2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 140 6.646 2.162 -3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 140 4.500 5.455 -2.719 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.117 5.099 -2.102 1.00 0.00 H new ATOM 197 N GLY A 141 6.905 -0.837 -2.144 1.00 0.00 N ATOM 198 CA GLY A 141 7.833 -1.992 -2.103 1.00 0.00 C ATOM 199 C GLY A 141 8.032 -2.584 -0.685 1.00 0.00 C ATOM 200 O GLY A 141 9.177 -2.723 -0.246 1.00 0.00 O ATOM 0 H GLY A 141 5.960 -1.084 -2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.456 -2.773 -2.763 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.801 -1.682 -2.497 1.00 0.00 H new ATOM 204 N CYS A 142 6.928 -2.946 0.001 1.00 0.00 N ATOM 205 CA CYS A 142 6.962 -3.500 1.378 1.00 0.00 C ATOM 206 C CYS A 142 6.539 -4.994 1.418 1.00 0.00 C ATOM 207 O CYS A 142 5.669 -5.440 0.661 1.00 0.00 O ATOM 208 CB CYS A 142 6.013 -2.647 2.242 1.00 0.00 C ATOM 209 SG CYS A 142 4.311 -2.742 1.643 1.00 0.00 S ATOM 0 H CYS A 142 5.986 -2.864 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 142 7.982 -3.461 1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 142 6.056 -2.988 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 142 6.346 -1.609 2.234 1.00 0.00 H new ATOM 214 N THR A 143 7.146 -5.748 2.355 1.00 0.00 N ATOM 215 CA THR A 143 6.814 -7.180 2.594 1.00 0.00 C ATOM 216 C THR A 143 5.823 -7.218 3.796 1.00 0.00 C ATOM 217 O THR A 143 6.218 -7.009 4.948 1.00 0.00 O ATOM 218 CB THR A 143 8.122 -7.994 2.839 1.00 0.00 C ATOM 219 OG1 THR A 143 8.992 -7.863 1.717 1.00 0.00 O ATOM 220 CG2 THR A 143 7.886 -9.503 3.040 1.00 0.00 C ATOM 0 H THR A 143 7.878 -5.391 2.969 1.00 0.00 H new ATOM 0 HA THR A 143 6.336 -7.646 1.732 1.00 0.00 H new ATOM 0 HB THR A 143 8.551 -7.583 3.753 1.00 0.00 H new ATOM 0 HG1 THR A 143 9.812 -8.375 1.877 1.00 0.00 H new ATOM 0 HG21 THR A 143 8.841 -10.002 3.205 1.00 0.00 H new ATOM 0 HG22 THR A 143 7.241 -9.658 3.905 1.00 0.00 H new ATOM 0 HG23 THR A 143 7.408 -9.918 2.152 1.00 0.00 H new ATOM 228 N ASP A 144 4.533 -7.471 3.499 1.00 0.00 N ATOM 229 CA ASP A 144 3.453 -7.492 4.518 1.00 0.00 C ATOM 230 C ASP A 144 2.482 -8.637 4.147 1.00 0.00 C ATOM 231 O ASP A 144 2.393 -9.674 4.803 1.00 0.00 O ATOM 232 CB ASP A 144 2.795 -6.086 4.600 1.00 0.00 C ATOM 233 CG ASP A 144 1.746 -5.930 5.711 1.00 0.00 C ATOM 234 OD1 ASP A 144 0.537 -6.061 5.525 1.00 0.00 O ATOM 235 OD2 ASP A 144 2.313 -5.620 6.921 1.00 0.00 O ATOM 236 OXT ASP A 144 1.735 -8.373 3.022 1.00 0.00 O ATOM 0 H ASP A 144 4.207 -7.666 2.553 1.00 0.00 H new ATOM 0 HA ASP A 144 3.825 -7.697 5.522 1.00 0.00 H new ATOM 0 HB2 ASP A 144 3.577 -5.342 4.751 1.00 0.00 H new ATOM 0 HB3 ASP A 144 2.325 -5.864 3.642 1.00 0.00 H new