USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.73! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.919 6.269 2.678 1.00 0.00 N ATOM 2 CA GLY A 1 4.073 6.150 1.463 1.00 0.00 C ATOM 3 C GLY A 1 3.296 4.851 1.435 1.00 0.00 C ATOM 4 O GLY A 1 3.876 3.774 1.305 1.00 0.00 O ATOM 0 H1 GLY A 1 5.433 7.173 2.656 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.317 6.234 3.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.600 5.484 2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.378 6.989 1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.703 6.214 0.576 1.00 0.00 H new ATOM 10 N CYS A 2 1.983 4.940 1.598 1.00 0.00 N ATOM 11 CA CYS A 2 1.144 3.751 1.650 1.00 0.00 C ATOM 12 C CYS A 2 0.584 3.393 0.276 1.00 0.00 C ATOM 13 O CYS A 2 -0.327 2.577 0.163 1.00 0.00 O ATOM 14 CB CYS A 2 0.003 3.952 2.645 1.00 0.00 C ATOM 15 SG CYS A 2 -0.079 2.669 3.936 1.00 0.00 S ATOM 0 H CYS A 2 1.477 5.820 1.696 1.00 0.00 H new ATOM 0 HA CYS A 2 1.769 2.922 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.115 4.926 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.942 3.969 2.102 1.00 0.00 H new ATOM 20 N CYS A 3 1.177 3.942 -0.774 1.00 0.00 N ATOM 21 CA CYS A 3 0.778 3.600 -2.131 1.00 0.00 C ATOM 22 C CYS A 3 1.912 2.878 -2.843 1.00 0.00 C ATOM 23 O CYS A 3 1.833 2.596 -4.038 1.00 0.00 O ATOM 24 CB CYS A 3 0.384 4.853 -2.914 1.00 0.00 C ATOM 25 SG CYS A 3 -1.026 5.762 -2.200 1.00 0.00 S ATOM 0 H CYS A 3 1.933 4.624 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.088 2.941 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.244 5.521 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.138 4.567 -3.937 1.00 0.00 H new ATOM 30 N SER A 4 2.973 2.594 -2.102 1.00 0.00 N ATOM 31 CA SER A 4 4.134 1.918 -2.656 1.00 0.00 C ATOM 32 C SER A 4 4.368 0.582 -1.957 1.00 0.00 C ATOM 33 O SER A 4 4.827 -0.377 -2.574 1.00 0.00 O ATOM 34 CB SER A 4 5.364 2.810 -2.522 1.00 0.00 C ATOM 35 OG SER A 4 5.485 3.302 -1.198 1.00 0.00 O ATOM 0 H SER A 4 3.053 2.823 -1.111 1.00 0.00 H new ATOM 0 HA SER A 4 3.951 1.719 -3.712 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.258 2.247 -2.789 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.292 3.644 -3.220 1.00 0.00 H new ATOM 0 HG SER A 4 6.280 3.871 -1.132 1.00 0.00 H new ATOM 41 N THR A 5 4.032 0.520 -0.672 1.00 0.00 N ATOM 42 CA THR A 5 4.191 -0.707 0.092 1.00 0.00 C ATOM 43 C THR A 5 2.941 -1.576 -0.030 1.00 0.00 C ATOM 44 O THR A 5 1.833 -1.140 0.299 1.00 0.00 O ATOM 45 CB THR A 5 4.509 -0.384 1.560 1.00 0.00 C ATOM 46 OG1 THR A 5 4.468 -1.550 2.365 1.00 0.00 O ATOM 47 CG2 THR A 5 3.567 0.630 2.172 1.00 0.00 C ATOM 0 H THR A 5 3.650 1.303 -0.142 1.00 0.00 H new ATOM 0 HA THR A 5 5.030 -1.271 -0.316 1.00 0.00 H new ATOM 0 HB THR A 5 5.513 0.040 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.676 -1.314 3.293 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.850 0.810 3.209 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.624 1.564 1.613 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.547 0.247 2.136 1.00 0.00 H new ATOM 55 N PRO A 6 3.096 -2.790 -0.592 1.00 0.00 N ATOM 56 CA PRO A 6 1.979 -3.712 -0.856 1.00 0.00 C ATOM 57 C PRO A 6 1.013 -3.911 0.325 1.00 0.00 C ATOM 58 O PRO A 6 -0.195 -3.912 0.106 1.00 0.00 O ATOM 59 CB PRO A 6 2.681 -5.020 -1.209 1.00 0.00 C ATOM 60 CG PRO A 6 3.982 -4.602 -1.799 1.00 0.00 C ATOM 61 CD PRO A 6 4.377 -3.331 -1.095 1.00 0.00 C ATOM 0 HA PRO A 6 1.332 -3.318 -1.639 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.828 -5.642 -0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.095 -5.606 -1.917 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.738 -5.375 -1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.887 -4.438 -2.873 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.076 -3.526 -0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.866 -2.633 -1.775 1.00 0.00 H new ATOM 69 N PRO A 7 1.506 -4.150 1.573 1.00 0.00 N ATOM 70 CA PRO A 7 0.639 -4.410 2.737 1.00 0.00 C ATOM 71 C PRO A 7 -0.572 -3.476 2.853 1.00 0.00 C ATOM 72 O PRO A 7 -1.638 -3.895 3.297 1.00 0.00 O ATOM 73 CB PRO A 7 1.579 -4.192 3.918 1.00 0.00 C ATOM 74 CG PRO A 7 2.910 -4.615 3.413 1.00 0.00 C ATOM 75 CD PRO A 7 2.938 -4.258 1.949 1.00 0.00 C ATOM 0 HA PRO A 7 0.195 -5.403 2.672 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.587 -3.148 4.233 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.275 -4.783 4.782 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.710 -4.108 3.953 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.058 -5.685 3.555 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.466 -3.320 1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.447 -5.023 1.362 1.00 0.00 H new ATOM 83 N CYS A 8 -0.418 -2.215 2.468 1.00 0.00 N ATOM 84 CA CYS A 8 -1.532 -1.279 2.559 1.00 0.00 C ATOM 85 C CYS A 8 -1.951 -0.779 1.186 1.00 0.00 C ATOM 86 O CYS A 8 -3.121 -0.470 0.963 1.00 0.00 O ATOM 87 CB CYS A 8 -1.190 -0.106 3.481 1.00 0.00 C ATOM 88 SG CYS A 8 0.188 0.936 2.909 1.00 0.00 S ATOM 0 H CYS A 8 0.448 -1.823 2.097 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.377 -1.817 2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.076 0.518 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.946 -0.497 4.469 1.00 0.00 H new ATOM 93 N ALA A 9 -1.017 -0.772 0.246 1.00 0.00 N ATOM 94 CA ALA A 9 -1.318 -0.364 -1.121 1.00 0.00 C ATOM 95 C ALA A 9 -2.220 -1.376 -1.809 1.00 0.00 C ATOM 96 O ALA A 9 -2.845 -1.072 -2.823 1.00 0.00 O ATOM 97 CB ALA A 9 -0.038 -0.190 -1.913 1.00 0.00 C ATOM 0 H ALA A 9 -0.046 -1.043 0.403 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.844 0.590 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.279 0.115 -2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.580 0.574 -1.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.507 -1.134 -1.936 1.00 0.00 H new ATOM 103 N VAL A 10 -2.303 -2.570 -1.235 1.00 0.00 N ATOM 104 CA VAL A 10 -3.148 -3.626 -1.773 1.00 0.00 C ATOM 105 C VAL A 10 -4.611 -3.258 -1.616 1.00 0.00 C ATOM 106 O VAL A 10 -5.426 -3.502 -2.502 1.00 0.00 O ATOM 107 CB VAL A 10 -2.851 -4.973 -1.075 1.00 0.00 C ATOM 108 CG1 VAL A 10 -3.395 -5.028 0.349 1.00 0.00 C ATOM 109 CG2 VAL A 10 -3.368 -6.139 -1.897 1.00 0.00 C ATOM 0 H VAL A 10 -1.792 -2.831 -0.392 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.928 -3.737 -2.835 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.766 -5.055 -1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.158 -5.995 0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.940 -4.236 0.943 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.476 -4.892 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.146 -7.074 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.446 -6.043 -2.026 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.884 -6.138 -2.874 1.00 0.00 H new ATOM 119 N LEU A 11 -4.914 -2.637 -0.490 1.00 0.00 N ATOM 120 CA LEU A 11 -6.262 -2.175 -0.195 1.00 0.00 C ATOM 121 C LEU A 11 -6.705 -1.174 -1.242 1.00 0.00 C ATOM 122 O LEU A 11 -7.618 -1.420 -2.030 1.00 0.00 O ATOM 123 CB LEU A 11 -6.290 -1.508 1.170 1.00 0.00 C ATOM 124 CG LEU A 11 -5.821 -2.408 2.287 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.396 -1.597 3.495 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.905 -3.398 2.669 1.00 0.00 C ATOM 0 H LEU A 11 -4.236 -2.438 0.245 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.936 -3.032 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.663 -0.617 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.306 -1.176 1.383 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.955 -2.964 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.062 -2.269 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.580 -0.931 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.240 -1.007 3.852 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.546 -4.037 3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.791 -2.857 3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.158 -4.012 1.805 1.00 0.00 H new ATOM 138 N TYR A 12 -5.979 -0.067 -1.237 1.00 0.00 N ATOM 139 CA TYR A 12 -6.179 1.066 -2.130 1.00 0.00 C ATOM 140 C TYR A 12 -5.388 2.221 -1.544 1.00 0.00 C ATOM 141 O TYR A 12 -5.964 3.209 -1.081 1.00 0.00 O ATOM 142 CB TYR A 12 -7.661 1.443 -2.253 1.00 0.00 C ATOM 143 CG TYR A 12 -7.962 2.347 -3.426 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.435 2.084 -4.684 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.766 3.467 -3.275 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.706 2.907 -5.756 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.043 4.294 -4.343 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.507 4.013 -5.580 1.00 0.00 C ATOM 149 OH TYR A 12 -8.775 4.842 -6.643 1.00 0.00 O ATOM 0 H TYR A 12 -5.205 0.073 -0.587 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.842 0.815 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.252 0.532 -2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.979 1.936 -1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.802 1.220 -4.825 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.182 3.695 -2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.292 2.686 -6.729 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.677 5.158 -4.210 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.356 5.574 -6.349 1.00 0.00 H new ATOM 159 N CYS A 13 -4.111 1.930 -1.290 1.00 0.00 N ATOM 160 CA CYS A 13 -3.260 2.785 -0.468 1.00 0.00 C ATOM 161 C CYS A 13 -3.670 2.661 0.995 1.00 0.00 C ATOM 162 O CYS A 13 -3.265 3.465 1.838 1.00 0.00 O ATOM 163 CB CYS A 13 -3.316 4.250 -0.913 1.00 0.00 C ATOM 164 SG CYS A 13 -2.617 4.556 -2.566 1.00 0.00 S ATOM 0 H CYS A 13 -3.641 1.098 -1.648 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.230 2.450 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.354 4.581 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.780 4.860 -0.186 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.474 1.646 1.315 1.00 0.00 N TER 172 NH2 A 14