USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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 Single : A 4 SER OG : rot -24:sc= 0.498 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -18:sc= 0.0185 USER MOD Single : A 11 THR OG1 : rot 79:sc= 0.292 USER MOD Single : A 12 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 -2.727 3.053 0.450 1.00 0.00 N ATOM 21 CA CYS A 3 -1.850 2.996 1.668 1.00 0.00 C ATOM 22 C CYS A 3 -2.726 2.698 2.898 1.00 0.00 C ATOM 23 O CYS A 3 -2.269 2.127 3.870 1.00 0.00 O ATOM 24 CB CYS A 3 -1.163 4.358 1.796 1.00 0.00 C ATOM 25 SG CYS A 3 -0.086 4.748 3.200 1.00 0.00 S ATOM 0 HA CYS A 3 -1.097 2.211 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.569 4.499 0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.950 5.112 1.782 1.00 0.00 H new ATOM 30 N SER A 4 -3.968 3.106 2.797 1.00 0.00 N ATOM 31 CA SER A 4 -4.967 2.901 3.891 1.00 0.00 C ATOM 32 C SER A 4 -5.816 1.645 3.594 1.00 0.00 C ATOM 33 O SER A 4 -6.592 1.215 4.425 1.00 0.00 O ATOM 34 CB SER A 4 -5.850 4.160 3.964 1.00 0.00 C ATOM 35 OG SER A 4 -6.749 3.919 5.037 1.00 0.00 O ATOM 0 H SER A 4 -4.340 3.586 1.978 1.00 0.00 H new ATOM 0 HA SER A 4 -4.470 2.746 4.848 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.250 5.052 4.145 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.386 4.320 3.029 1.00 0.00 H new ATOM 0 HG SER A 4 -6.840 2.953 5.177 1.00 0.00 H new ATOM 41 N TYR A 5 -5.635 1.099 2.417 1.00 0.00 N ATOM 42 CA TYR A 5 -6.388 -0.121 1.990 1.00 0.00 C ATOM 43 C TYR A 5 -5.561 -1.347 2.437 1.00 0.00 C ATOM 44 O TYR A 5 -4.500 -1.572 1.888 1.00 0.00 O ATOM 45 CB TYR A 5 -6.544 -0.078 0.452 1.00 0.00 C ATOM 46 CG TYR A 5 -7.366 -1.261 -0.091 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.574 -1.625 0.476 1.00 0.00 C ATOM 48 CD2 TYR A 5 -6.900 -1.979 -1.176 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.297 -2.684 -0.029 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.624 -3.038 -1.682 1.00 0.00 C ATOM 51 CZ TYR A 5 -8.827 -3.397 -1.112 1.00 0.00 C ATOM 52 OH TYR A 5 -9.550 -4.458 -1.618 1.00 0.00 O ATOM 0 H TYR A 5 -4.982 1.456 1.719 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.382 -0.174 2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.026 0.857 0.165 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.557 -0.083 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.955 -1.074 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.959 -1.708 -1.632 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.238 -2.957 0.426 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.246 -3.590 -2.530 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.072 -4.845 -2.381 1.00 0.00 H new ATOM 62 N PRO A 6 -6.045 -2.104 3.400 1.00 0.00 N ATOM 63 CA PRO A 6 -5.215 -3.105 4.136 1.00 0.00 C ATOM 64 C PRO A 6 -4.366 -4.054 3.256 1.00 0.00 C ATOM 65 O PRO A 6 -3.195 -4.195 3.541 1.00 0.00 O ATOM 66 CB PRO A 6 -6.194 -3.890 5.023 1.00 0.00 C ATOM 67 CG PRO A 6 -7.577 -3.238 4.878 1.00 0.00 C ATOM 68 CD PRO A 6 -7.461 -2.078 3.882 1.00 0.00 C ATOM 0 HA PRO A 6 -4.456 -2.570 4.706 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.230 -4.936 4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.869 -3.870 6.063 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.306 -3.968 4.527 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.929 -2.875 5.844 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.159 -2.200 3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.696 -1.126 4.359 1.00 0.00 H new ATOM 76 N PRO A 7 -4.926 -4.677 2.236 1.00 0.00 N ATOM 77 CA PRO A 7 -4.143 -5.598 1.357 1.00 0.00 C ATOM 78 C PRO A 7 -3.057 -4.820 0.600 1.00 0.00 C ATOM 79 O PRO A 7 -1.959 -5.313 0.427 1.00 0.00 O ATOM 80 CB PRO A 7 -5.159 -6.241 0.433 1.00 0.00 C ATOM 81 CG PRO A 7 -6.443 -5.434 0.541 1.00 0.00 C ATOM 82 CD PRO A 7 -6.355 -4.572 1.809 1.00 0.00 C ATOM 0 HA PRO A 7 -3.610 -6.364 1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.794 -6.247 -0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.333 -7.279 0.716 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.573 -4.805 -0.340 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.307 -6.097 0.590 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.633 -3.538 1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.029 -4.937 2.584 1.00 0.00 H new ATOM 90 N CYS A 8 -3.390 -3.626 0.171 1.00 0.00 N ATOM 91 CA CYS A 8 -2.388 -2.797 -0.570 1.00 0.00 C ATOM 92 C CYS A 8 -1.263 -2.391 0.384 1.00 0.00 C ATOM 93 O CYS A 8 -0.107 -2.345 0.010 1.00 0.00 O ATOM 94 CB CYS A 8 -3.028 -1.529 -1.109 1.00 0.00 C ATOM 95 SG CYS A 8 -1.867 -0.348 -1.846 1.00 0.00 S ATOM 0 H CYS A 8 -4.304 -3.193 0.300 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.002 -3.390 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.771 -1.803 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.562 -1.035 -0.297 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.661 -0.613 -1.438 1.00 0.00 H new ATOM 100 N PHE A 9 -1.655 -2.110 1.600 1.00 0.00 N ATOM 101 CA PHE A 9 -0.666 -1.699 2.631 1.00 0.00 C ATOM 102 C PHE A 9 0.148 -2.939 3.031 1.00 0.00 C ATOM 103 O PHE A 9 1.292 -2.825 3.419 1.00 0.00 O ATOM 104 CB PHE A 9 -1.415 -1.131 3.847 1.00 0.00 C ATOM 105 CG PHE A 9 -0.364 -0.582 4.824 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.309 0.579 4.500 1.00 0.00 C ATOM 107 CD2 PHE A 9 -0.065 -1.224 6.014 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.263 1.089 5.344 1.00 0.00 C ATOM 109 CE2 PHE A 9 0.896 -0.706 6.861 1.00 0.00 C ATOM 110 CZ PHE A 9 1.561 0.454 6.520 1.00 0.00 C ATOM 0 H PHE A 9 -2.622 -2.149 1.921 1.00 0.00 H new ATOM 0 HA PHE A 9 0.004 -0.931 2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.101 -0.342 3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.014 -1.907 4.325 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.083 1.090 3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.585 -2.132 6.281 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.783 1.998 5.079 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.126 -1.208 7.789 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.314 0.860 7.179 1.00 0.00 H new ATOM 120 N ALA A 10 -0.471 -4.091 2.920 1.00 0.00 N ATOM 121 CA ALA A 10 0.228 -5.365 3.277 1.00 0.00 C ATOM 122 C ALA A 10 1.341 -5.615 2.247 1.00 0.00 C ATOM 123 O ALA A 10 2.252 -6.384 2.489 1.00 0.00 O ATOM 124 CB ALA A 10 -0.784 -6.520 3.256 1.00 0.00 C ATOM 0 H ALA A 10 -1.432 -4.203 2.597 1.00 0.00 H new ATOM 0 HA ALA A 10 0.663 -5.297 4.274 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.279 -7.451 3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.576 -6.323 3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.216 -6.607 2.259 1.00 0.00 H new ATOM 130 N THR A 11 1.218 -4.943 1.127 1.00 0.00 N ATOM 131 CA THR A 11 2.216 -5.067 0.024 1.00 0.00 C ATOM 132 C THR A 11 3.303 -4.010 0.274 1.00 0.00 C ATOM 133 O THR A 11 4.442 -4.197 -0.110 1.00 0.00 O ATOM 134 CB THR A 11 1.512 -4.810 -1.326 1.00 0.00 C ATOM 135 OG1 THR A 11 0.477 -5.781 -1.376 1.00 0.00 O ATOM 136 CG2 THR A 11 2.421 -5.176 -2.514 1.00 0.00 C ATOM 0 H THR A 11 0.450 -4.301 0.930 1.00 0.00 H new ATOM 0 HA THR A 11 2.659 -6.062 -0.005 1.00 0.00 H new ATOM 0 HB THR A 11 1.207 -3.765 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.275 -5.486 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.894 -4.983 -3.448 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.328 -4.573 -2.477 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.685 -6.232 -2.458 1.00 0.00 H new ATOM 144 N ASN A 12 2.914 -2.930 0.914 1.00 0.00 N ATOM 145 CA ASN A 12 3.866 -1.825 1.228 1.00 0.00 C ATOM 146 C ASN A 12 3.553 -1.349 2.667 1.00 0.00 C ATOM 147 O ASN A 12 2.981 -0.292 2.868 1.00 0.00 O ATOM 148 CB ASN A 12 3.647 -0.707 0.194 1.00 0.00 C ATOM 149 CG ASN A 12 4.665 0.432 0.404 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.676 1.118 1.407 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.544 0.666 -0.532 1.00 0.00 N ATOM 0 H ASN A 12 1.959 -2.770 1.235 1.00 0.00 H new ATOM 0 HA ASN A 12 4.909 -2.137 1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.747 -1.111 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.633 -0.317 0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.226 1.415 -0.415 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.549 0.100 -1.380 1.00 0.00 H new ATOM 158 N PRO A 13 3.932 -2.147 3.645 1.00 0.00 N ATOM 159 CA PRO A 13 3.776 -1.775 5.081 1.00 0.00 C ATOM 160 C PRO A 13 4.667 -0.571 5.435 1.00 0.00 C ATOM 161 O PRO A 13 4.573 -0.017 6.513 1.00 0.00 O ATOM 162 CB PRO A 13 4.144 -3.027 5.880 1.00 0.00 C ATOM 163 CG PRO A 13 4.633 -4.090 4.879 1.00 0.00 C ATOM 164 CD PRO A 13 4.550 -3.495 3.466 1.00 0.00 C ATOM 0 HA PRO A 13 2.758 -1.461 5.313 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.922 -2.801 6.609 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.282 -3.393 6.437 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.657 -4.384 5.108 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.020 -4.989 4.949 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.538 -3.418 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.946 -4.121 2.810 1.00 0.00 H new ATOM 172 N ASP A 14 5.506 -0.213 4.497 1.00 0.00 N ATOM 173 CA ASP A 14 6.442 0.932 4.670 1.00 0.00 C ATOM 174 C ASP A 14 5.735 2.286 4.456 1.00 0.00 C ATOM 175 O ASP A 14 6.367 3.315 4.600 1.00 0.00 O ATOM 176 CB ASP A 14 7.594 0.733 3.656 1.00 0.00 C ATOM 177 CG ASP A 14 8.637 1.859 3.776 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.366 1.825 4.754 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.647 2.691 2.882 1.00 0.00 O ATOM 0 H ASP A 14 5.581 -0.682 3.594 1.00 0.00 H new ATOM 0 HA ASP A 14 6.826 0.954 5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.073 -0.231 3.829 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.192 0.712 2.643 1.00 0.00 H new ATOM 184 N CYS A 15 4.460 2.273 4.133 1.00 0.00 N ATOM 185 CA CYS A 15 3.753 3.575 3.916 1.00 0.00 C ATOM 186 C CYS A 15 3.138 4.091 5.228 1.00 0.00 C ATOM 187 O CYS A 15 2.445 5.089 5.265 1.00 0.00 O ATOM 188 CB CYS A 15 2.649 3.384 2.846 1.00 0.00 C ATOM 189 SG CYS A 15 1.768 4.905 2.412 1.00 0.00 S ATOM 0 H CYS A 15 3.891 1.435 4.013 1.00 0.00 H new ATOM 0 HA CYS A 15 4.474 4.315 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.100 2.968 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.929 2.651 3.209 1.00 0.00 H new