USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 1 CYS N :NH3+ 137:sc= -0.918 (180deg=-2.13!) USER MOD Single : A 3 THR OG1 : rot -82:sc= -0.97! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= -1.41! USER MOD Single : A 10 HIS : no HD1:sc= -25! C(o=-25!,f=-27!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.218 -4.193 -4.654 1.00 0.00 N ATOM 2 CA CYS A 1 2.255 -3.249 -3.502 1.00 0.00 C ATOM 3 C CYS A 1 3.605 -3.373 -2.799 1.00 0.00 C ATOM 4 O CYS A 1 4.420 -4.224 -3.154 1.00 0.00 O ATOM 5 CB CYS A 1 1.103 -3.582 -2.549 1.00 0.00 C ATOM 6 SG CYS A 1 0.006 -4.761 -3.381 1.00 0.00 S ATOM 0 H1 CYS A 1 1.294 -4.670 -4.683 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.363 -3.667 -5.539 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.971 -4.903 -4.546 1.00 0.00 H new ATOM 0 HA CYS A 1 2.137 -2.221 -3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.487 -4.008 -1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.557 -2.677 -2.282 1.00 0.00 H new ATOM 13 N CYS A 2 3.843 -2.520 -1.808 1.00 0.00 N ATOM 14 CA CYS A 2 5.104 -2.547 -1.078 1.00 0.00 C ATOM 15 C CYS A 2 5.236 -3.841 -0.282 1.00 0.00 C ATOM 16 O CYS A 2 6.248 -4.536 -0.369 1.00 0.00 O ATOM 17 CB CYS A 2 5.172 -1.356 -0.121 1.00 0.00 C ATOM 18 SG CYS A 2 5.588 0.174 -1.011 1.00 0.00 S ATOM 0 H CYS A 2 3.185 -1.807 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 2 5.921 -2.490 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.214 -1.237 0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.919 -1.547 0.650 1.00 0.00 H new ATOM 23 N THR A 3 4.210 -4.152 0.498 1.00 0.00 N ATOM 24 CA THR A 3 4.218 -5.359 1.318 1.00 0.00 C ATOM 25 C THR A 3 2.811 -5.924 1.460 1.00 0.00 C ATOM 26 O THR A 3 2.469 -6.944 0.862 1.00 0.00 O ATOM 27 CB THR A 3 4.754 -5.033 2.713 1.00 0.00 C ATOM 28 OG1 THR A 3 3.733 -4.385 3.467 1.00 0.00 O ATOM 29 CG2 THR A 3 5.970 -4.114 2.596 1.00 0.00 C ATOM 0 H THR A 3 3.364 -3.589 0.581 1.00 0.00 H new ATOM 0 HA THR A 3 4.856 -6.096 0.830 1.00 0.00 H new ATOM 0 HB THR A 3 5.051 -5.954 3.215 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.713 -3.432 3.239 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.349 -3.884 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.748 -4.612 2.018 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.681 -3.190 2.095 1.00 0.00 H new ATOM 37 N ALA A 4 2.013 -5.244 2.266 1.00 0.00 N ATOM 38 CA ALA A 4 0.640 -5.651 2.519 1.00 0.00 C ATOM 39 C ALA A 4 -0.167 -4.438 2.941 1.00 0.00 C ATOM 40 O ALA A 4 -1.285 -4.223 2.467 1.00 0.00 O ATOM 41 CB ALA A 4 0.599 -6.708 3.624 1.00 0.00 C ATOM 0 H ALA A 4 2.296 -4.399 2.761 1.00 0.00 H new ATOM 0 HA ALA A 4 0.216 -6.078 1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.434 -7.005 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.179 -7.578 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.023 -6.294 4.539 1.00 0.00 H new ATOM 47 N LEU A 5 0.424 -3.646 3.828 1.00 0.00 N ATOM 48 CA LEU A 5 -0.223 -2.438 4.324 1.00 0.00 C ATOM 49 C LEU A 5 -0.943 -1.706 3.197 1.00 0.00 C ATOM 50 O LEU A 5 -0.374 -0.818 2.572 1.00 0.00 O ATOM 51 CB LEU A 5 0.821 -1.504 4.944 1.00 0.00 C ATOM 52 CG LEU A 5 1.613 -2.257 6.013 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.499 -1.273 6.779 1.00 0.00 C ATOM 54 CD2 LEU A 5 0.640 -2.928 6.984 1.00 0.00 C ATOM 0 H LEU A 5 1.350 -3.819 4.218 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.953 -2.730 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.495 -1.132 4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.331 -0.636 5.384 1.00 0.00 H new ATOM 0 HG LEU A 5 2.238 -3.014 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.064 -1.809 7.541 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.190 -0.791 6.087 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.875 -0.516 7.255 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.201 -3.466 7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.018 -2.169 7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.007 -3.628 6.439 1.00 0.00 H new ATOM 66 N CYS A 6 -2.198 -2.074 2.952 1.00 0.00 N ATOM 67 CA CYS A 6 -2.978 -1.427 1.904 1.00 0.00 C ATOM 68 C CYS A 6 -3.283 0.005 2.312 1.00 0.00 C ATOM 69 O CYS A 6 -4.443 0.408 2.404 1.00 0.00 O ATOM 70 CB CYS A 6 -4.285 -2.188 1.668 1.00 0.00 C ATOM 71 SG CYS A 6 -3.933 -3.747 0.814 1.00 0.00 S ATOM 0 H CYS A 6 -2.691 -2.809 3.459 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.401 -1.428 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.779 -2.386 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.969 -1.582 1.073 1.00 0.00 H new ATOM 76 N SER A 7 -2.225 0.764 2.569 1.00 0.00 N ATOM 77 CA SER A 7 -2.377 2.158 2.987 1.00 0.00 C ATOM 78 C SER A 7 -2.351 3.099 1.786 1.00 0.00 C ATOM 79 O SER A 7 -2.998 2.846 0.770 1.00 0.00 O ATOM 80 CB SER A 7 -1.267 2.527 3.977 1.00 0.00 C ATOM 81 OG SER A 7 -1.782 3.435 4.942 1.00 0.00 O ATOM 0 H SER A 7 -1.259 0.444 2.497 1.00 0.00 H new ATOM 0 HA SER A 7 -3.345 2.267 3.476 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.890 1.631 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.427 2.978 3.448 1.00 0.00 H new ATOM 0 HG SER A 7 -1.075 3.672 5.578 1.00 0.00 H new ATOM 87 N ARG A 8 -1.586 4.176 1.909 1.00 0.00 N ATOM 88 CA ARG A 8 -1.453 5.144 0.831 1.00 0.00 C ATOM 89 C ARG A 8 0.027 5.416 0.582 1.00 0.00 C ATOM 90 O ARG A 8 0.395 6.339 -0.145 1.00 0.00 O ATOM 91 CB ARG A 8 -2.175 6.445 1.193 1.00 0.00 C ATOM 92 CG ARG A 8 -2.397 7.284 -0.070 1.00 0.00 C ATOM 93 CD ARG A 8 -3.651 6.795 -0.798 1.00 0.00 C ATOM 94 NE ARG A 8 -4.810 6.883 0.081 1.00 0.00 N ATOM 95 CZ ARG A 8 -5.554 7.981 0.129 1.00 0.00 C ATOM 96 NH1 ARG A 8 -6.592 8.035 0.918 1.00 0.00 N ATOM 97 NH2 ARG A 8 -5.248 9.009 -0.614 1.00 0.00 N ATOM 0 H ARG A 8 -1.048 4.400 2.746 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.906 4.741 -0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.132 6.222 1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.587 7.009 1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.505 8.336 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.530 7.208 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.818 7.395 -1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.512 5.765 -1.126 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.054 6.087 0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.833 7.232 1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.162 8.880 0.953 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.437 8.969 -1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.820 9.853 -0.577 1.00 0.00 H new ATOM 111 N TYR A 9 0.869 4.592 1.201 1.00 0.00 N ATOM 112 CA TYR A 9 2.313 4.723 1.061 1.00 0.00 C ATOM 113 C TYR A 9 2.915 3.403 0.590 1.00 0.00 C ATOM 114 O TYR A 9 3.936 3.382 -0.097 1.00 0.00 O ATOM 115 CB TYR A 9 2.930 5.132 2.404 1.00 0.00 C ATOM 116 CG TYR A 9 3.397 3.902 3.154 1.00 0.00 C ATOM 117 CD1 TYR A 9 2.639 3.397 4.218 1.00 0.00 C ATOM 118 CD2 TYR A 9 4.589 3.268 2.781 1.00 0.00 C ATOM 119 CE1 TYR A 9 3.072 2.258 4.907 1.00 0.00 C ATOM 120 CE2 TYR A 9 5.021 2.130 3.472 1.00 0.00 C ATOM 121 CZ TYR A 9 4.264 1.625 4.534 1.00 0.00 C ATOM 122 OH TYR A 9 4.691 0.503 5.215 1.00 0.00 O ATOM 0 H TYR A 9 0.573 3.825 1.805 1.00 0.00 H new ATOM 0 HA TYR A 9 2.530 5.492 0.320 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.769 5.807 2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.197 5.675 3.000 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.721 3.886 4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.174 3.657 1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.487 1.867 5.726 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.940 1.641 3.185 1.00 0.00 H new ATOM 0 HH TYR A 9 5.535 0.187 4.829 1.00 0.00 H new ATOM 132 N HIS A 10 2.266 2.304 0.964 1.00 0.00 N ATOM 133 CA HIS A 10 2.729 0.973 0.575 1.00 0.00 C ATOM 134 C HIS A 10 2.723 0.826 -0.939 1.00 0.00 C ATOM 135 O HIS A 10 1.978 0.002 -1.467 1.00 0.00 O ATOM 136 CB HIS A 10 1.770 -0.064 1.130 1.00 0.00 C ATOM 137 CG HIS A 10 0.428 0.260 0.557 1.00 0.00 C ATOM 138 ND1 HIS A 10 -0.167 -0.492 -0.442 1.00 0.00 N ATOM 139 CD2 HIS A 10 -0.410 1.310 0.789 1.00 0.00 C ATOM 140 CE1 HIS A 10 -1.317 0.127 -0.776 1.00 0.00 C ATOM 141 NE2 HIS A 10 -1.513 1.228 -0.052 1.00 0.00 N ATOM 0 H HIS A 10 1.420 2.307 1.534 1.00 0.00 H new ATOM 0 HA HIS A 10 3.739 0.835 0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.080 -1.071 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.747 -0.029 2.219 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.242 2.089 1.518 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.996 -0.226 -1.537 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.302 1.872 -0.104 1.00 0.00 H new ATOM 149 N CYS A 11 3.533 1.618 -1.631 1.00 0.00 N ATOM 150 CA CYS A 11 3.580 1.549 -3.088 1.00 0.00 C ATOM 151 C CYS A 11 2.238 2.002 -3.685 1.00 0.00 C ATOM 152 O CYS A 11 2.209 2.750 -4.661 1.00 0.00 O ATOM 153 CB CYS A 11 3.910 0.116 -3.530 1.00 0.00 C ATOM 154 SG CYS A 11 5.571 -0.332 -2.969 1.00 0.00 S ATOM 0 H CYS A 11 4.159 2.307 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 11 4.360 2.217 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.178 -0.579 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.849 0.037 -4.615 1.00 0.00 H new ATOM 159 N LEU A 12 1.141 1.559 -3.059 1.00 0.00 N ATOM 160 CA LEU A 12 -0.225 1.922 -3.477 1.00 0.00 C ATOM 161 C LEU A 12 -1.035 0.709 -3.961 1.00 0.00 C ATOM 162 O LEU A 12 -2.205 0.573 -3.602 1.00 0.00 O ATOM 163 CB LEU A 12 -0.223 3.018 -4.553 1.00 0.00 C ATOM 164 CG LEU A 12 -1.662 3.469 -4.825 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.328 3.906 -3.518 1.00 0.00 C ATOM 166 CD2 LEU A 12 -1.646 4.644 -5.803 1.00 0.00 C ATOM 0 H LEU A 12 1.172 0.940 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.714 2.314 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.379 3.865 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.231 2.642 -5.470 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.224 2.639 -5.253 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.351 4.225 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.340 3.070 -2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.768 4.734 -3.084 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.668 4.968 -5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.080 5.469 -5.371 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.178 4.333 -6.737 1.00 0.00 H new ATOM 178 N PRO A 13 -0.467 -0.166 -4.761 1.00 0.00 N ATOM 179 CA PRO A 13 -1.197 -1.366 -5.273 1.00 0.00 C ATOM 180 C PRO A 13 -2.001 -2.091 -4.185 1.00 0.00 C ATOM 181 O PRO A 13 -2.996 -2.762 -4.486 1.00 0.00 O ATOM 182 CB PRO A 13 -0.082 -2.260 -5.818 1.00 0.00 C ATOM 183 CG PRO A 13 1.021 -1.330 -6.195 1.00 0.00 C ATOM 184 CD PRO A 13 0.915 -0.118 -5.268 1.00 0.00 C ATOM 0 HA PRO A 13 -1.942 -1.093 -6.020 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.248 -2.978 -5.067 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.424 -2.834 -6.679 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.990 -1.816 -6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.932 -1.027 -7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.639 -0.175 -4.455 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.110 0.811 -5.804 1.00 0.00 H new ATOM 192 N CYS A 14 -1.567 -1.949 -2.927 1.00 0.00 N ATOM 193 CA CYS A 14 -2.253 -2.589 -1.797 1.00 0.00 C ATOM 194 C CYS A 14 -2.159 -4.108 -1.880 1.00 0.00 C ATOM 195 O CYS A 14 -2.635 -4.720 -2.836 1.00 0.00 O ATOM 196 CB CYS A 14 -3.727 -2.164 -1.754 1.00 0.00 C ATOM 197 SG CYS A 14 -4.718 -3.493 -1.030 1.00 0.00 S ATOM 0 H CYS A 14 -0.748 -1.400 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.757 -2.263 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.837 -1.253 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.081 -1.939 -2.760 1.00 0.00 H new ATOM 202 N CYS A 15 -1.532 -4.710 -0.868 1.00 0.00 N ATOM 203 CA CYS A 15 -1.372 -6.160 -0.835 1.00 0.00 C ATOM 204 C CYS A 15 -1.940 -6.734 0.459 1.00 0.00 C ATOM 205 O CYS A 15 -2.896 -6.171 0.964 1.00 0.00 O ATOM 206 CB CYS A 15 0.112 -6.527 -0.949 1.00 0.00 C ATOM 207 SG CYS A 15 0.589 -6.564 -2.688 1.00 0.00 S ATOM 208 OXT CYS A 15 -1.409 -7.729 0.924 1.00 0.00 O ATOM 0 H CYS A 15 -1.131 -4.219 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.917 -6.584 -1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.720 -5.801 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.294 -7.499 -0.490 1.00 0.00 H new TER 213 CYS A 15