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 -31:sc= 0.791 USER MOD Set 1.2: A 131 THR OG1 : rot -148:sc= 0.793 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 -3.319 -7.000 2.521 1.00 0.00 N ATOM 8 CA SER A 128 -3.221 -6.187 1.282 1.00 0.00 C ATOM 9 C SER A 128 -2.769 -4.732 1.602 1.00 0.00 C ATOM 10 O SER A 128 -3.319 -4.071 2.490 1.00 0.00 O ATOM 11 CB SER A 128 -4.573 -6.226 0.533 1.00 0.00 C ATOM 12 OG SER A 128 -5.656 -5.755 1.332 1.00 0.00 O ATOM 0 HA SER A 128 -2.458 -6.612 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 128 -4.502 -5.619 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 128 -4.779 -7.248 0.215 1.00 0.00 H new ATOM 0 HG SER A 128 -5.478 -5.954 2.275 1.00 0.00 H new ATOM 18 N CYS A 129 -1.761 -4.250 0.851 1.00 0.00 N ATOM 19 CA CYS A 129 -1.167 -2.901 1.039 1.00 0.00 C ATOM 20 C CYS A 129 -2.080 -1.814 0.401 1.00 0.00 C ATOM 21 O CYS A 129 -2.897 -1.252 1.133 1.00 0.00 O ATOM 22 CB CYS A 129 0.286 -2.932 0.518 1.00 0.00 C ATOM 23 SG CYS A 129 1.070 -1.336 0.797 1.00 0.00 S ATOM 0 H CYS A 129 -1.331 -4.781 0.094 1.00 0.00 H new ATOM 0 HA CYS A 129 -1.112 -2.624 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 129 0.847 -3.716 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 129 0.295 -3.171 -0.545 1.00 0.00 H new ATOM 28 N ALA A 130 -1.997 -1.545 -0.924 1.00 0.00 N ATOM 29 CA ALA A 130 -2.862 -0.545 -1.606 1.00 0.00 C ATOM 30 C ALA A 130 -4.306 -1.101 -1.738 1.00 0.00 C ATOM 31 O ALA A 130 -4.572 -2.010 -2.533 1.00 0.00 O ATOM 32 CB ALA A 130 -2.253 -0.213 -2.978 1.00 0.00 C ATOM 0 H ALA A 130 -1.336 -2.009 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 130 -2.916 0.373 -1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -2.880 0.520 -3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 130 -1.252 0.197 -2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -2.195 -1.120 -3.579 1.00 0.00 H new ATOM 38 N THR A 131 -5.206 -0.576 -0.887 1.00 0.00 N ATOM 39 CA THR A 131 -6.558 -1.159 -0.673 1.00 0.00 C ATOM 40 C THR A 131 -7.613 -0.020 -0.527 1.00 0.00 C ATOM 41 O THR A 131 -8.518 0.060 -1.362 1.00 0.00 O ATOM 42 CB THR A 131 -6.498 -2.134 0.554 1.00 0.00 C ATOM 43 OG1 THR A 131 -5.466 -3.099 0.367 1.00 0.00 O ATOM 44 CG2 THR A 131 -7.792 -2.928 0.797 1.00 0.00 C ATOM 0 H THR A 131 -5.026 0.258 -0.328 1.00 0.00 H new ATOM 0 HA THR A 131 -6.876 -1.747 -1.534 1.00 0.00 H new ATOM 0 HB THR A 131 -6.321 -1.485 1.412 1.00 0.00 H new ATOM 0 HG1 THR A 131 -5.726 -3.943 0.792 1.00 0.00 H new ATOM 0 HG21 THR A 131 -7.663 -3.577 1.663 1.00 0.00 H new ATOM 0 HG22 THR A 131 -8.614 -2.236 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 131 -8.017 -3.535 -0.080 1.00 0.00 H new ATOM 52 N THR A 132 -7.516 0.827 0.522 1.00 0.00 N ATOM 53 CA THR A 132 -8.539 1.864 0.842 1.00 0.00 C ATOM 54 C THR A 132 -8.019 3.301 0.521 1.00 0.00 C ATOM 55 O THR A 132 -8.654 3.992 -0.281 1.00 0.00 O ATOM 56 CB THR A 132 -9.000 1.682 2.326 1.00 0.00 C ATOM 57 OG1 THR A 132 -9.495 0.359 2.525 1.00 0.00 O ATOM 58 CG2 THR A 132 -10.127 2.639 2.760 1.00 0.00 C ATOM 0 H THR A 132 -6.731 0.816 1.173 1.00 0.00 H new ATOM 0 HA THR A 132 -9.413 1.733 0.204 1.00 0.00 H new ATOM 0 HB THR A 132 -8.113 1.897 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 132 -9.780 0.253 3.457 1.00 0.00 H new ATOM 0 HG21 THR A 132 -10.387 2.447 3.801 1.00 0.00 H new ATOM 0 HG22 THR A 132 -9.789 3.670 2.655 1.00 0.00 H new ATOM 0 HG23 THR A 132 -11.003 2.478 2.132 1.00 0.00 H new ATOM 66 N VAL A 133 -6.910 3.760 1.145 1.00 0.00 N ATOM 67 CA VAL A 133 -6.440 5.172 1.047 1.00 0.00 C ATOM 68 C VAL A 133 -5.584 5.329 -0.254 1.00 0.00 C ATOM 69 O VAL A 133 -6.173 5.584 -1.309 1.00 0.00 O ATOM 70 CB VAL A 133 -5.781 5.623 2.408 1.00 0.00 C ATOM 71 CG1 VAL A 133 -5.325 7.103 2.393 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.699 5.443 3.646 1.00 0.00 C ATOM 0 H VAL A 133 -6.315 3.171 1.728 1.00 0.00 H new ATOM 0 HA VAL A 133 -7.260 5.880 0.925 1.00 0.00 H new ATOM 0 HB VAL A 133 -4.922 4.958 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -4.880 7.356 3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -4.589 7.249 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -6.185 7.747 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -6.173 5.776 4.541 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -7.605 6.035 3.516 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -6.965 4.391 3.752 1.00 0.00 H new ATOM 82 N ASP A 134 -4.241 5.197 -0.198 1.00 0.00 N ATOM 83 CA ASP A 134 -3.349 5.441 -1.369 1.00 0.00 C ATOM 84 C ASP A 134 -2.053 4.588 -1.256 1.00 0.00 C ATOM 85 O ASP A 134 -1.479 4.412 -0.174 1.00 0.00 O ATOM 86 CB ASP A 134 -2.936 6.942 -1.476 1.00 0.00 C ATOM 87 CG ASP A 134 -4.042 7.923 -1.883 1.00 0.00 C ATOM 88 OD1 ASP A 134 -4.629 8.650 -1.083 1.00 0.00 O ATOM 89 OD2 ASP A 134 -4.296 7.889 -3.230 1.00 0.00 O ATOM 0 H ASP A 134 -3.742 4.921 0.648 1.00 0.00 H new ATOM 0 HA ASP A 134 -3.913 5.159 -2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -2.537 7.257 -0.512 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.124 7.023 -2.199 1.00 0.00 H new ATOM 95 N ALA A 135 -1.559 4.131 -2.424 1.00 0.00 N ATOM 96 CA ALA A 135 -0.242 3.441 -2.545 1.00 0.00 C ATOM 97 C ALA A 135 0.997 4.343 -2.233 1.00 0.00 C ATOM 98 O ALA A 135 1.915 3.878 -1.551 1.00 0.00 O ATOM 99 CB ALA A 135 -0.132 2.863 -3.970 1.00 0.00 C ATOM 0 H ALA A 135 -2.053 4.225 -3.311 1.00 0.00 H new ATOM 0 HA ALA A 135 -0.219 2.658 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 135 0.825 2.353 -4.083 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.943 2.155 -4.139 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.199 3.672 -4.697 1.00 0.00 H new ATOM 105 N LYS A 136 1.018 5.612 -2.705 1.00 0.00 N ATOM 106 CA LYS A 136 2.072 6.610 -2.347 1.00 0.00 C ATOM 107 C LYS A 136 2.083 7.066 -0.847 1.00 0.00 C ATOM 108 O LYS A 136 3.149 7.440 -0.349 1.00 0.00 O ATOM 109 CB LYS A 136 2.022 7.817 -3.335 1.00 0.00 C ATOM 110 CG LYS A 136 0.693 8.553 -3.652 1.00 0.00 C ATOM 111 CD LYS A 136 0.101 9.427 -2.528 1.00 0.00 C ATOM 112 CE LYS A 136 -1.107 10.259 -2.995 1.00 0.00 C ATOM 113 NZ LYS A 136 -1.688 11.034 -1.884 1.00 0.00 N ATOM 0 H LYS A 136 0.311 5.978 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 136 3.025 6.092 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 136 2.716 8.567 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 136 2.423 7.465 -4.285 1.00 0.00 H new ATOM 0 HG2 LYS A 136 0.854 9.185 -4.526 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -0.051 7.807 -3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -0.202 8.788 -1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 136 0.873 10.097 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -0.798 10.937 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -1.865 9.598 -3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -2.500 11.584 -2.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -2.004 10.385 -1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -0.970 11.681 -1.500 1.00 0.00 H new ATOM 126 N PHE A 137 0.941 7.008 -0.129 1.00 0.00 N ATOM 127 CA PHE A 137 0.872 7.240 1.342 1.00 0.00 C ATOM 128 C PHE A 137 1.520 6.064 2.150 1.00 0.00 C ATOM 129 O PHE A 137 2.340 6.317 3.036 1.00 0.00 O ATOM 130 CB PHE A 137 -0.623 7.490 1.692 1.00 0.00 C ATOM 131 CG PHE A 137 -0.917 7.826 3.165 1.00 0.00 C ATOM 132 CD1 PHE A 137 -0.666 9.109 3.665 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.449 6.849 4.016 1.00 0.00 C ATOM 134 CE1 PHE A 137 -0.946 9.410 4.996 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.728 7.154 5.346 1.00 0.00 C ATOM 136 CZ PHE A 137 -1.477 8.433 5.835 1.00 0.00 C ATOM 0 H PHE A 137 0.035 6.799 -0.548 1.00 0.00 H new ATOM 0 HA PHE A 137 1.459 8.112 1.630 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -0.990 8.308 1.072 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.194 6.602 1.420 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -0.254 9.868 3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.644 5.856 3.640 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.751 10.401 5.378 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -2.139 6.398 5.998 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.694 8.668 6.866 1.00 0.00 H new ATOM 146 N ARG A 138 1.162 4.804 1.829 1.00 0.00 N ATOM 147 CA ARG A 138 1.751 3.585 2.448 1.00 0.00 C ATOM 148 C ARG A 138 3.240 3.328 1.994 1.00 0.00 C ATOM 149 O ARG A 138 3.664 3.914 0.990 1.00 0.00 O ATOM 150 CB ARG A 138 0.827 2.391 2.082 1.00 0.00 C ATOM 151 CG ARG A 138 -0.556 2.429 2.774 1.00 0.00 C ATOM 152 CD ARG A 138 -1.416 1.210 2.416 1.00 0.00 C ATOM 153 NE ARG A 138 -2.745 1.260 3.077 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.895 1.631 2.481 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.983 2.018 1.211 1.00 0.00 N ATOM 156 NH2 ARG A 138 -5.000 1.608 3.200 1.00 0.00 N ATOM 0 H ARG A 138 0.451 4.596 1.128 1.00 0.00 H new ATOM 0 HA ARG A 138 1.805 3.715 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.681 2.376 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.330 1.461 2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.419 2.470 3.855 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.081 3.339 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.549 1.164 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.896 0.299 2.713 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.791 0.992 4.060 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -3.147 2.046 0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.886 2.287 0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.967 1.315 4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.888 1.883 2.780 1.00 0.00 H new ATOM 169 N PRO A 139 4.070 2.478 2.681 1.00 0.00 N ATOM 170 CA PRO A 139 5.516 2.297 2.361 1.00 0.00 C ATOM 171 C PRO A 139 5.884 1.902 0.900 1.00 0.00 C ATOM 172 O PRO A 139 5.174 1.126 0.250 1.00 0.00 O ATOM 173 CB PRO A 139 5.950 1.208 3.360 1.00 0.00 C ATOM 174 CG PRO A 139 5.009 1.366 4.552 1.00 0.00 C ATOM 175 CD PRO A 139 3.678 1.757 3.912 1.00 0.00 C ATOM 0 HA PRO A 139 6.030 3.254 2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 139 5.867 0.214 2.921 1.00 0.00 H new ATOM 0 HB3 PRO A 139 6.990 1.338 3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 139 4.923 0.440 5.120 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.362 2.132 5.242 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.072 0.880 3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.087 2.390 4.574 1.00 0.00 H new ATOM 183 N ASN A 140 7.019 2.448 0.416 1.00 0.00 N ATOM 184 CA ASN A 140 7.512 2.220 -0.968 1.00 0.00 C ATOM 185 C ASN A 140 8.069 0.771 -1.106 1.00 0.00 C ATOM 186 O ASN A 140 9.047 0.393 -0.450 1.00 0.00 O ATOM 187 CB ASN A 140 8.578 3.304 -1.292 1.00 0.00 C ATOM 188 CG ASN A 140 9.005 3.367 -2.774 1.00 0.00 C ATOM 189 OD1 ASN A 140 8.257 3.831 -3.634 1.00 0.00 O ATOM 190 ND2 ASN A 140 10.204 2.909 -3.100 1.00 0.00 N ATOM 0 H ASN A 140 7.622 3.058 0.968 1.00 0.00 H new ATOM 0 HA ASN A 140 6.701 2.310 -1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.186 4.278 -0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 140 9.462 3.119 -0.681 1.00 0.00 H new ATOM 0 HD21 ASN A 140 10.515 2.939 -4.071 1.00 0.00 H new ATOM 0 HD22 ASN A 140 10.817 2.526 -2.380 1.00 0.00 H new ATOM 197 N GLY A 141 7.397 -0.021 -1.954 1.00 0.00 N ATOM 198 CA GLY A 141 7.682 -1.468 -2.112 1.00 0.00 C ATOM 199 C GLY A 141 7.071 -2.359 -1.000 1.00 0.00 C ATOM 200 O GLY A 141 7.783 -3.199 -0.443 1.00 0.00 O ATOM 0 H GLY A 141 6.642 0.315 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.301 -1.799 -3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.762 -1.615 -2.128 1.00 0.00 H new ATOM 204 N CYS A 142 5.763 -2.196 -0.711 1.00 0.00 N ATOM 205 CA CYS A 142 5.040 -3.005 0.300 1.00 0.00 C ATOM 206 C CYS A 142 4.301 -4.201 -0.366 1.00 0.00 C ATOM 207 O CYS A 142 3.763 -4.091 -1.474 1.00 0.00 O ATOM 208 CB CYS A 142 4.057 -2.078 1.040 1.00 0.00 C ATOM 209 SG CYS A 142 2.854 -1.352 -0.091 1.00 0.00 S ATOM 0 H CYS A 142 5.176 -1.500 -1.171 1.00 0.00 H new ATOM 0 HA CYS A 142 5.747 -3.433 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 142 3.536 -2.642 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.611 -1.285 1.542 1.00 0.00 H new ATOM 214 N THR A 143 4.266 -5.345 0.344 1.00 0.00 N ATOM 215 CA THR A 143 3.657 -6.603 -0.172 1.00 0.00 C ATOM 216 C THR A 143 2.099 -6.566 -0.061 1.00 0.00 C ATOM 217 O THR A 143 1.542 -6.337 1.018 1.00 0.00 O ATOM 218 CB THR A 143 4.307 -7.834 0.538 1.00 0.00 C ATOM 219 OG1 THR A 143 3.839 -9.024 -0.089 1.00 0.00 O ATOM 220 CG2 THR A 143 4.062 -7.985 2.055 1.00 0.00 C ATOM 0 H THR A 143 4.653 -5.432 1.284 1.00 0.00 H new ATOM 0 HA THR A 143 3.868 -6.701 -1.237 1.00 0.00 H new ATOM 0 HB THR A 143 5.378 -7.661 0.434 1.00 0.00 H new ATOM 0 HG1 THR A 143 4.242 -9.804 0.347 1.00 0.00 H new ATOM 0 HG21 THR A 143 4.569 -8.879 2.418 1.00 0.00 H new ATOM 0 HG22 THR A 143 4.452 -7.110 2.575 1.00 0.00 H new ATOM 0 HG23 THR A 143 2.992 -8.072 2.244 1.00 0.00 H new ATOM 228 N ASP A 144 1.423 -6.804 -1.202 1.00 0.00 N ATOM 229 CA ASP A 144 -0.058 -6.832 -1.280 1.00 0.00 C ATOM 230 C ASP A 144 -0.491 -8.315 -1.367 1.00 0.00 C ATOM 231 O ASP A 144 -0.429 -8.992 -2.395 1.00 0.00 O ATOM 232 CB ASP A 144 -0.524 -5.966 -2.483 1.00 0.00 C ATOM 233 CG ASP A 144 -2.048 -5.754 -2.558 1.00 0.00 C ATOM 234 OD1 ASP A 144 -2.844 -6.647 -2.843 1.00 0.00 O ATOM 235 OD2 ASP A 144 -2.410 -4.461 -2.279 1.00 0.00 O ATOM 236 OXT ASP A 144 -0.951 -8.790 -0.165 1.00 0.00 O ATOM 0 H ASP A 144 1.883 -6.982 -2.095 1.00 0.00 H new ATOM 0 HA ASP A 144 -0.532 -6.399 -0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 144 -0.036 -4.993 -2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 144 -0.188 -6.437 -3.407 1.00 0.00 H new