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 0:sc= 0.287 USER MOD Set 1.2: A 131 THR OG1 : rot 109:sc= 0.711 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 -1.708 -3.378 9.651 1.00 0.00 N ATOM 8 CA SER A 128 -0.736 -3.746 8.584 1.00 0.00 C ATOM 9 C SER A 128 -0.256 -2.510 7.756 1.00 0.00 C ATOM 10 O SER A 128 -0.807 -1.407 7.855 1.00 0.00 O ATOM 11 CB SER A 128 -1.390 -4.841 7.702 1.00 0.00 C ATOM 12 OG SER A 128 -2.495 -4.346 6.951 1.00 0.00 O ATOM 0 HA SER A 128 0.174 -4.139 9.037 1.00 0.00 H new ATOM 0 HB2 SER A 128 -0.644 -5.248 7.020 1.00 0.00 H new ATOM 0 HB3 SER A 128 -1.724 -5.663 8.336 1.00 0.00 H new ATOM 0 HG SER A 128 -2.619 -3.393 7.141 1.00 0.00 H new ATOM 18 N CYS A 129 0.788 -2.713 6.928 1.00 0.00 N ATOM 19 CA CYS A 129 1.363 -1.638 6.068 1.00 0.00 C ATOM 20 C CYS A 129 0.414 -1.188 4.914 1.00 0.00 C ATOM 21 O CYS A 129 0.122 0.008 4.822 1.00 0.00 O ATOM 22 CB CYS A 129 2.737 -2.103 5.546 1.00 0.00 C ATOM 23 SG CYS A 129 3.617 -0.705 4.832 1.00 0.00 S ATOM 0 H CYS A 129 1.258 -3.613 6.831 1.00 0.00 H new ATOM 0 HA CYS A 129 1.488 -0.744 6.679 1.00 0.00 H new ATOM 0 HB2 CYS A 129 3.319 -2.535 6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 129 2.607 -2.885 4.797 1.00 0.00 H new ATOM 28 N ALA A 130 -0.079 -2.122 4.070 1.00 0.00 N ATOM 29 CA ALA A 130 -1.080 -1.815 3.019 1.00 0.00 C ATOM 30 C ALA A 130 -2.507 -1.993 3.607 1.00 0.00 C ATOM 31 O ALA A 130 -3.002 -3.115 3.759 1.00 0.00 O ATOM 32 CB ALA A 130 -0.832 -2.723 1.801 1.00 0.00 C ATOM 0 H ALA A 130 0.202 -3.102 4.096 1.00 0.00 H new ATOM 0 HA ALA A 130 -0.986 -0.782 2.684 1.00 0.00 H new ATOM 0 HB1 ALA A 130 -1.566 -2.501 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 130 0.171 -2.545 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 130 -0.926 -3.767 2.100 1.00 0.00 H new ATOM 38 N THR A 131 -3.136 -0.859 3.964 1.00 0.00 N ATOM 39 CA THR A 131 -4.480 -0.827 4.608 1.00 0.00 C ATOM 40 C THR A 131 -5.363 0.199 3.833 1.00 0.00 C ATOM 41 O THR A 131 -6.315 -0.217 3.165 1.00 0.00 O ATOM 42 CB THR A 131 -4.334 -0.553 6.141 1.00 0.00 C ATOM 43 OG1 THR A 131 -3.528 -1.563 6.740 1.00 0.00 O ATOM 44 CG2 THR A 131 -5.669 -0.546 6.907 1.00 0.00 C ATOM 0 H THR A 131 -2.734 0.067 3.818 1.00 0.00 H new ATOM 0 HA THR A 131 -4.989 -1.789 4.547 1.00 0.00 H new ATOM 0 HB THR A 131 -3.889 0.439 6.211 1.00 0.00 H new ATOM 0 HG1 THR A 131 -2.661 -1.183 6.992 1.00 0.00 H new ATOM 0 HG21 THR A 131 -5.482 -0.349 7.963 1.00 0.00 H new ATOM 0 HG22 THR A 131 -6.317 0.232 6.502 1.00 0.00 H new ATOM 0 HG23 THR A 131 -6.155 -1.515 6.799 1.00 0.00 H new ATOM 52 N THR A 132 -5.056 1.513 3.913 1.00 0.00 N ATOM 53 CA THR A 132 -5.809 2.578 3.194 1.00 0.00 C ATOM 54 C THR A 132 -5.270 2.654 1.733 1.00 0.00 C ATOM 55 O THR A 132 -4.056 2.739 1.512 1.00 0.00 O ATOM 56 CB THR A 132 -5.664 3.933 3.955 1.00 0.00 C ATOM 57 OG1 THR A 132 -6.059 3.781 5.317 1.00 0.00 O ATOM 58 CG2 THR A 132 -6.525 5.068 3.374 1.00 0.00 C ATOM 0 H THR A 132 -4.283 1.869 4.475 1.00 0.00 H new ATOM 0 HA THR A 132 -6.874 2.350 3.156 1.00 0.00 H new ATOM 0 HB THR A 132 -4.612 4.201 3.853 1.00 0.00 H new ATOM 0 HG1 THR A 132 -5.962 4.637 5.783 1.00 0.00 H new ATOM 0 HG21 THR A 132 -6.370 5.977 3.956 1.00 0.00 H new ATOM 0 HG22 THR A 132 -6.239 5.248 2.338 1.00 0.00 H new ATOM 0 HG23 THR A 132 -7.577 4.785 3.416 1.00 0.00 H new ATOM 66 N VAL A 133 -6.195 2.633 0.751 1.00 0.00 N ATOM 67 CA VAL A 133 -5.848 2.596 -0.700 1.00 0.00 C ATOM 68 C VAL A 133 -5.452 4.018 -1.222 1.00 0.00 C ATOM 69 O VAL A 133 -6.279 4.798 -1.703 1.00 0.00 O ATOM 70 CB VAL A 133 -6.995 1.870 -1.490 1.00 0.00 C ATOM 71 CG1 VAL A 133 -8.395 2.535 -1.472 1.00 0.00 C ATOM 72 CG2 VAL A 133 -6.587 1.549 -2.945 1.00 0.00 C ATOM 0 H VAL A 133 -7.199 2.641 0.931 1.00 0.00 H new ATOM 0 HA VAL A 133 -4.951 2.001 -0.872 1.00 0.00 H new ATOM 0 HB VAL A 133 -7.118 0.952 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 133 -9.092 1.932 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 133 -8.750 2.608 -0.444 1.00 0.00 H new ATOM 0 HG13 VAL A 133 -8.329 3.533 -1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 133 -7.411 1.047 -3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 133 -6.348 2.475 -3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 133 -5.713 0.898 -2.943 1.00 0.00 H new ATOM 82 N ASP A 134 -4.147 4.315 -1.104 1.00 0.00 N ATOM 83 CA ASP A 134 -3.523 5.581 -1.562 1.00 0.00 C ATOM 84 C ASP A 134 -2.012 5.278 -1.747 1.00 0.00 C ATOM 85 O ASP A 134 -1.359 4.710 -0.861 1.00 0.00 O ATOM 86 CB ASP A 134 -3.682 6.756 -0.551 1.00 0.00 C ATOM 87 CG ASP A 134 -5.049 7.449 -0.557 1.00 0.00 C ATOM 88 OD1 ASP A 134 -5.405 8.233 -1.437 1.00 0.00 O ATOM 89 OD2 ASP A 134 -5.817 7.098 0.521 1.00 0.00 O ATOM 0 H ASP A 134 -3.478 3.673 -0.680 1.00 0.00 H new ATOM 0 HA ASP A 134 -4.016 5.903 -2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 134 -3.490 6.377 0.453 1.00 0.00 H new ATOM 0 HB3 ASP A 134 -2.915 7.501 -0.763 1.00 0.00 H new ATOM 95 N ALA A 135 -1.443 5.711 -2.887 1.00 0.00 N ATOM 96 CA ALA A 135 0.018 5.577 -3.158 1.00 0.00 C ATOM 97 C ALA A 135 0.949 6.397 -2.202 1.00 0.00 C ATOM 98 O ALA A 135 2.020 5.897 -1.845 1.00 0.00 O ATOM 99 CB ALA A 135 0.277 5.968 -4.625 1.00 0.00 C ATOM 0 H ALA A 135 -1.965 6.158 -3.641 1.00 0.00 H new ATOM 0 HA ALA A 135 0.278 4.536 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 135 1.341 5.877 -4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 135 -0.287 5.306 -5.283 1.00 0.00 H new ATOM 0 HB3 ALA A 135 -0.040 6.998 -4.788 1.00 0.00 H new ATOM 105 N LYS A 136 0.547 7.617 -1.772 1.00 0.00 N ATOM 106 CA LYS A 136 1.262 8.395 -0.714 1.00 0.00 C ATOM 107 C LYS A 136 1.214 7.764 0.723 1.00 0.00 C ATOM 108 O LYS A 136 2.155 7.973 1.494 1.00 0.00 O ATOM 109 CB LYS A 136 0.791 9.882 -0.729 1.00 0.00 C ATOM 110 CG LYS A 136 -0.715 10.259 -0.728 1.00 0.00 C ATOM 111 CD LYS A 136 -1.483 10.035 0.590 1.00 0.00 C ATOM 112 CE LYS A 136 -2.914 10.601 0.548 1.00 0.00 C ATOM 113 NZ LYS A 136 -3.644 10.311 1.795 1.00 0.00 N ATOM 0 H LYS A 136 -0.276 8.093 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 136 2.320 8.354 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 136 1.238 10.364 0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 136 1.232 10.344 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 136 -0.803 11.311 -0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 136 -1.210 9.686 -1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 136 -1.525 8.967 0.804 1.00 0.00 H new ATOM 0 HD3 LYS A 136 -0.936 10.503 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 136 -2.876 11.679 0.389 1.00 0.00 H new ATOM 0 HE3 LYS A 136 -3.452 10.173 -0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 136 -4.604 10.705 1.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 136 -3.700 9.282 1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 136 -3.143 10.741 2.599 1.00 0.00 H new ATOM 126 N PHE A 137 0.168 6.983 1.068 1.00 0.00 N ATOM 127 CA PHE A 137 0.102 6.188 2.327 1.00 0.00 C ATOM 128 C PHE A 137 1.045 4.938 2.286 1.00 0.00 C ATOM 129 O PHE A 137 1.793 4.717 3.241 1.00 0.00 O ATOM 130 CB PHE A 137 -1.392 5.801 2.558 1.00 0.00 C ATOM 131 CG PHE A 137 -1.702 5.019 3.853 1.00 0.00 C ATOM 132 CD1 PHE A 137 -2.012 5.700 5.035 1.00 0.00 C ATOM 133 CD2 PHE A 137 -1.702 3.617 3.852 1.00 0.00 C ATOM 134 CE1 PHE A 137 -2.313 4.991 6.197 1.00 0.00 C ATOM 135 CE2 PHE A 137 -1.995 2.911 5.016 1.00 0.00 C ATOM 136 CZ PHE A 137 -2.304 3.598 6.186 1.00 0.00 C ATOM 0 H PHE A 137 -0.661 6.881 0.483 1.00 0.00 H new ATOM 0 HA PHE A 137 0.463 6.783 3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 137 -1.986 6.715 2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 137 -1.726 5.204 1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 137 -2.018 6.780 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 137 -1.473 3.081 2.943 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -2.553 5.522 7.106 1.00 0.00 H new ATOM 0 HE2 PHE A 137 -1.982 1.831 5.011 1.00 0.00 H new ATOM 0 HZ PHE A 137 -2.537 3.050 7.087 1.00 0.00 H new ATOM 146 N ARG A 138 0.978 4.133 1.206 1.00 0.00 N ATOM 147 CA ARG A 138 1.677 2.832 1.105 1.00 0.00 C ATOM 148 C ARG A 138 3.143 2.995 0.578 1.00 0.00 C ATOM 149 O ARG A 138 3.305 3.509 -0.536 1.00 0.00 O ATOM 150 CB ARG A 138 0.899 1.898 0.146 1.00 0.00 C ATOM 151 CG ARG A 138 -0.531 1.538 0.604 1.00 0.00 C ATOM 152 CD ARG A 138 -1.258 0.624 -0.390 1.00 0.00 C ATOM 153 NE ARG A 138 -2.564 0.196 0.162 1.00 0.00 N ATOM 154 CZ ARG A 138 -3.487 -0.506 -0.518 1.00 0.00 C ATOM 155 NH1 ARG A 138 -3.350 -0.880 -1.789 1.00 0.00 N ATOM 156 NH2 ARG A 138 -4.596 -0.842 0.114 1.00 0.00 N ATOM 0 H ARG A 138 0.435 4.367 0.375 1.00 0.00 H new ATOM 0 HA ARG A 138 1.721 2.404 2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 138 0.842 2.373 -0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 138 1.467 0.976 0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 138 -0.484 1.047 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 138 -1.107 2.454 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 138 -1.409 1.149 -1.333 1.00 0.00 H new ATOM 0 HD3 ARG A 138 -0.644 -0.250 -0.607 1.00 0.00 H new ATOM 0 HE ARG A 138 -2.778 0.452 1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 138 -2.505 -0.634 -2.305 1.00 0.00 H new ATOM 0 HH12 ARG A 138 -4.090 -1.412 -2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 138 -4.731 -0.569 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 138 -5.318 -1.375 -0.371 1.00 0.00 H new ATOM 169 N PRO A 139 4.221 2.543 1.287 1.00 0.00 N ATOM 170 CA PRO A 139 5.616 2.584 0.769 1.00 0.00 C ATOM 171 C PRO A 139 5.874 1.604 -0.416 1.00 0.00 C ATOM 172 O PRO A 139 5.217 0.561 -0.533 1.00 0.00 O ATOM 173 CB PRO A 139 6.466 2.228 2.007 1.00 0.00 C ATOM 174 CG PRO A 139 5.557 2.442 3.218 1.00 0.00 C ATOM 175 CD PRO A 139 4.160 2.115 2.695 1.00 0.00 C ATOM 0 HA PRO A 139 5.858 3.557 0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 139 6.814 1.196 1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 139 7.352 2.861 2.067 1.00 0.00 H new ATOM 0 HG2 PRO A 139 5.836 1.790 4.046 1.00 0.00 H new ATOM 0 HG3 PRO A 139 5.616 3.467 3.585 1.00 0.00 H new ATOM 0 HD2 PRO A 139 3.935 1.052 2.784 1.00 0.00 H new ATOM 0 HD3 PRO A 139 3.388 2.651 3.246 1.00 0.00 H new ATOM 183 N ASN A 140 6.856 1.938 -1.274 1.00 0.00 N ATOM 184 CA ASN A 140 7.192 1.121 -2.476 1.00 0.00 C ATOM 185 C ASN A 140 7.959 -0.164 -2.048 1.00 0.00 C ATOM 186 O ASN A 140 9.100 -0.107 -1.576 1.00 0.00 O ATOM 187 CB ASN A 140 8.024 1.951 -3.494 1.00 0.00 C ATOM 188 CG ASN A 140 7.273 3.119 -4.168 1.00 0.00 C ATOM 189 OD1 ASN A 140 7.304 4.255 -3.695 1.00 0.00 O ATOM 190 ND2 ASN A 140 6.588 2.868 -5.274 1.00 0.00 N ATOM 0 H ASN A 140 7.437 2.769 -1.164 1.00 0.00 H new ATOM 0 HA ASN A 140 6.265 0.825 -2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 140 8.899 2.352 -2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 140 8.390 1.280 -4.271 1.00 0.00 H new ATOM 0 HD21 ASN A 140 6.080 3.619 -5.741 1.00 0.00 H new ATOM 0 HD22 ASN A 140 6.568 1.923 -5.658 1.00 0.00 H new ATOM 197 N GLY A 141 7.276 -1.313 -2.191 1.00 0.00 N ATOM 198 CA GLY A 141 7.770 -2.621 -1.700 1.00 0.00 C ATOM 199 C GLY A 141 7.664 -2.798 -0.164 1.00 0.00 C ATOM 200 O GLY A 141 8.667 -3.139 0.470 1.00 0.00 O ATOM 0 H GLY A 141 6.366 -1.366 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 141 7.206 -3.417 -2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 141 8.812 -2.740 -1.998 1.00 0.00 H new ATOM 204 N CYS A 142 6.463 -2.589 0.416 1.00 0.00 N ATOM 205 CA CYS A 142 6.251 -2.690 1.886 1.00 0.00 C ATOM 206 C CYS A 142 5.786 -4.110 2.315 1.00 0.00 C ATOM 207 O CYS A 142 5.087 -4.817 1.579 1.00 0.00 O ATOM 208 CB CYS A 142 5.216 -1.635 2.323 1.00 0.00 C ATOM 209 SG CYS A 142 5.360 -1.343 4.097 1.00 0.00 S ATOM 0 H CYS A 142 5.621 -2.349 -0.107 1.00 0.00 H new ATOM 0 HA CYS A 142 7.205 -2.504 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 142 5.377 -0.705 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 142 4.210 -1.977 2.081 1.00 0.00 H new ATOM 214 N THR A 143 6.165 -4.492 3.547 1.00 0.00 N ATOM 215 CA THR A 143 5.799 -5.805 4.147 1.00 0.00 C ATOM 216 C THR A 143 4.462 -5.624 4.928 1.00 0.00 C ATOM 217 O THR A 143 4.411 -4.916 5.939 1.00 0.00 O ATOM 218 CB THR A 143 6.965 -6.315 5.050 1.00 0.00 C ATOM 219 OG1 THR A 143 8.165 -6.415 4.285 1.00 0.00 O ATOM 220 CG2 THR A 143 6.718 -7.706 5.663 1.00 0.00 C ATOM 0 H THR A 143 6.732 -3.907 4.161 1.00 0.00 H new ATOM 0 HA THR A 143 5.646 -6.565 3.381 1.00 0.00 H new ATOM 0 HB THR A 143 7.040 -5.587 5.858 1.00 0.00 H new ATOM 0 HG1 THR A 143 8.893 -6.734 4.858 1.00 0.00 H new ATOM 0 HG21 THR A 143 7.573 -7.990 6.277 1.00 0.00 H new ATOM 0 HG22 THR A 143 5.821 -7.677 6.281 1.00 0.00 H new ATOM 0 HG23 THR A 143 6.585 -8.437 4.865 1.00 0.00 H new ATOM 228 N ASP A 144 3.396 -6.295 4.451 1.00 0.00 N ATOM 229 CA ASP A 144 2.041 -6.217 5.059 1.00 0.00 C ATOM 230 C ASP A 144 1.967 -7.094 6.337 1.00 0.00 C ATOM 231 O ASP A 144 1.804 -6.620 7.461 1.00 0.00 O ATOM 232 CB ASP A 144 1.005 -6.606 3.966 1.00 0.00 C ATOM 233 CG ASP A 144 -0.462 -6.473 4.399 1.00 0.00 C ATOM 234 OD1 ASP A 144 -1.144 -7.422 4.783 1.00 0.00 O ATOM 235 OD2 ASP A 144 -0.913 -5.183 4.316 1.00 0.00 O ATOM 236 OXT ASP A 144 2.102 -8.438 6.080 1.00 0.00 O ATOM 0 H ASP A 144 3.443 -6.906 3.636 1.00 0.00 H new ATOM 0 HA ASP A 144 1.811 -5.206 5.395 1.00 0.00 H new ATOM 0 HB2 ASP A 144 1.169 -5.980 3.089 1.00 0.00 H new ATOM 0 HB3 ASP A 144 1.188 -7.636 3.661 1.00 0.00 H new