USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 9 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 10 CYS SG : rot 40:sc= 1.49 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.0589 X(o=-0.059,f=-0.059) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -7.592 7.483 4.570 1.00 0.00 N ATOM 22 CA CYS A 2 -7.325 6.151 4.016 1.00 0.00 C ATOM 23 C CYS A 2 -8.576 5.217 4.044 1.00 0.00 C ATOM 24 O CYS A 2 -9.215 5.115 5.100 1.00 0.00 O ATOM 25 CB CYS A 2 -6.252 5.536 4.930 1.00 0.00 C ATOM 26 SG CYS A 2 -4.677 6.399 4.827 1.00 0.00 S ATOM 0 HA CYS A 2 -7.024 6.246 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.605 5.554 5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.107 4.490 4.661 1.00 0.00 H new ATOM 31 N PRO A 3 -8.905 4.440 2.971 1.00 0.00 N ATOM 32 CA PRO A 3 -9.853 3.303 3.055 1.00 0.00 C ATOM 33 C PRO A 3 -9.289 2.112 3.909 1.00 0.00 C ATOM 34 O PRO A 3 -8.120 1.754 3.702 1.00 0.00 O ATOM 35 CB PRO A 3 -10.067 2.906 1.575 1.00 0.00 C ATOM 36 CG PRO A 3 -9.497 4.053 0.738 1.00 0.00 C ATOM 37 CD PRO A 3 -8.395 4.654 1.608 1.00 0.00 C ATOM 0 HA PRO A 3 -10.781 3.571 3.561 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.560 1.968 1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.125 2.757 1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.100 3.692 -0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.264 4.791 0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.438 4.156 1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.242 5.712 1.394 1.00 0.00 H new ATOM 45 N PRO A 4 -10.039 1.452 4.837 1.00 0.00 N ATOM 46 CA PRO A 4 -9.553 0.235 5.554 1.00 0.00 C ATOM 47 C PRO A 4 -9.300 -1.056 4.704 1.00 0.00 C ATOM 48 O PRO A 4 -8.507 -1.905 5.121 1.00 0.00 O ATOM 49 CB PRO A 4 -10.634 0.050 6.637 1.00 0.00 C ATOM 50 CG PRO A 4 -11.913 0.640 6.043 1.00 0.00 C ATOM 51 CD PRO A 4 -11.430 1.807 5.182 1.00 0.00 C ATOM 0 HA PRO A 4 -8.541 0.387 5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.766 -1.003 6.884 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.357 0.561 7.559 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.451 -0.097 5.447 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.595 0.978 6.824 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.044 1.924 4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.477 2.750 5.727 1.00 0.00 H new ATOM 59 N VAL A 5 -9.922 -1.180 3.513 1.00 0.00 N ATOM 60 CA VAL A 5 -9.512 -2.162 2.469 1.00 0.00 C ATOM 61 C VAL A 5 -8.189 -1.807 1.721 1.00 0.00 C ATOM 62 O VAL A 5 -7.459 -2.738 1.385 1.00 0.00 O ATOM 63 CB VAL A 5 -10.736 -2.478 1.540 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.183 -1.313 0.620 1.00 0.00 C ATOM 65 CG2 VAL A 5 -10.529 -3.750 0.694 1.00 0.00 C ATOM 0 H VAL A 5 -10.721 -0.607 3.242 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.231 -3.088 2.971 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.545 -2.643 2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.034 -1.631 0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.470 -0.457 1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.360 -1.031 -0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.407 -3.919 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.652 -3.626 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.381 -4.605 1.353 1.00 0.00 H new ATOM 75 N CYS A 6 -7.842 -0.520 1.503 1.00 0.00 N ATOM 76 CA CYS A 6 -6.474 -0.118 1.047 1.00 0.00 C ATOM 77 C CYS A 6 -5.266 -0.439 1.954 1.00 0.00 C ATOM 78 O CYS A 6 -4.153 -0.658 1.467 1.00 0.00 O ATOM 79 CB CYS A 6 -6.384 1.403 0.855 1.00 0.00 C ATOM 80 SG CYS A 6 -4.990 1.734 -0.247 1.00 0.00 S ATOM 0 H CYS A 6 -8.482 0.264 1.632 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.388 -0.723 0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.309 1.790 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.241 1.902 1.813 1.00 0.00 H new ATOM 85 N VAL A 7 -5.521 -0.474 3.269 1.00 0.00 N ATOM 86 CA VAL A 7 -4.588 -1.107 4.267 1.00 0.00 C ATOM 87 C VAL A 7 -4.082 -2.558 3.885 1.00 0.00 C ATOM 88 O VAL A 7 -2.949 -2.911 4.225 1.00 0.00 O ATOM 89 CB VAL A 7 -5.157 -0.988 5.728 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.222 -1.560 6.820 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.508 0.463 6.153 1.00 0.00 C ATOM 0 H VAL A 7 -6.362 -0.076 3.687 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.668 -0.523 4.232 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.065 -1.588 5.666 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.688 -1.439 7.798 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.046 -2.619 6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.272 -1.026 6.802 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.894 0.460 7.172 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.613 1.083 6.106 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.264 0.866 5.480 1.00 0.00 H new ATOM 101 N ALA A 8 -4.887 -3.339 3.145 1.00 0.00 N ATOM 102 CA ALA A 8 -4.424 -4.522 2.370 1.00 0.00 C ATOM 103 C ALA A 8 -4.215 -4.338 0.822 1.00 0.00 C ATOM 104 O ALA A 8 -3.566 -5.203 0.233 1.00 0.00 O ATOM 105 CB ALA A 8 -5.469 -5.627 2.630 1.00 0.00 C ATOM 0 H ALA A 8 -5.890 -3.172 3.062 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.417 -4.752 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.188 -6.529 2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.511 -5.844 3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.448 -5.289 2.290 1.00 0.00 H new ATOM 111 N GLN A 9 -4.779 -3.308 0.140 1.00 0.00 N ATOM 112 CA GLN A 9 -5.001 -3.289 -1.325 1.00 0.00 C ATOM 113 C GLN A 9 -4.781 -1.861 -1.893 1.00 0.00 C ATOM 114 O GLN A 9 -5.748 -1.104 -2.052 1.00 0.00 O ATOM 115 CB GLN A 9 -6.441 -3.767 -1.717 1.00 0.00 C ATOM 116 CG GLN A 9 -7.081 -4.976 -1.019 1.00 0.00 C ATOM 117 CD GLN A 9 -6.545 -6.354 -1.434 1.00 0.00 C ATOM 118 OE1 GLN A 9 -5.675 -6.931 -0.783 1.00 0.00 O ATOM 119 NE2 GLN A 9 -7.066 -6.918 -2.513 1.00 0.00 N ATOM 0 H GLN A 9 -5.096 -2.456 0.602 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.278 -3.983 -1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.111 -2.920 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.428 -3.983 -2.785 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.944 -4.864 0.057 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.154 -4.954 -1.208 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.787 -6.431 -3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.746 -7.840 -2.812 1.00 0.00 H new ATOM 128 N CYS A 10 -3.542 -1.461 -2.237 1.00 0.00 N ATOM 129 CA CYS A 10 -3.285 -0.055 -2.664 1.00 0.00 C ATOM 130 C CYS A 10 -3.441 0.144 -4.188 1.00 0.00 C ATOM 131 O CYS A 10 -2.553 -0.078 -5.015 1.00 0.00 O ATOM 132 CB CYS A 10 -1.933 0.459 -2.143 1.00 0.00 C ATOM 133 SG CYS A 10 -1.949 2.260 -2.053 1.00 0.00 S ATOM 0 H CYS A 10 -2.719 -2.064 -2.232 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.059 0.557 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.731 0.040 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.130 0.127 -2.802 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.106 2.662 -1.617 1.00 0.00 H new ATOM 138 N VAL A 11 -4.662 0.580 -4.477 1.00 0.00 N ATOM 139 CA VAL A 11 -5.250 0.656 -5.822 1.00 0.00 C ATOM 140 C VAL A 11 -5.226 2.118 -6.387 1.00 0.00 C ATOM 141 O VAL A 11 -4.961 3.068 -5.638 1.00 0.00 O ATOM 142 CB VAL A 11 -6.663 -0.013 -5.760 1.00 0.00 C ATOM 143 CG1 VAL A 11 -6.581 -1.508 -5.373 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.685 0.699 -4.841 1.00 0.00 C ATOM 0 H VAL A 11 -5.302 0.906 -3.753 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.654 0.102 -6.548 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.038 0.087 -6.779 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.585 -1.931 -5.342 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.984 -2.043 -6.112 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.116 -1.605 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.633 0.161 -4.865 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.304 0.718 -3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.839 1.720 -5.190 1.00 0.00 H new ATOM 154 N PRO A 12 -5.526 2.356 -7.694 1.00 0.00 N ATOM 155 CA PRO A 12 -5.697 3.725 -8.255 1.00 0.00 C ATOM 156 C PRO A 12 -6.814 4.659 -7.708 1.00 0.00 C ATOM 157 O PRO A 12 -6.632 5.880 -7.707 1.00 0.00 O ATOM 158 CB PRO A 12 -5.839 3.469 -9.770 1.00 0.00 C ATOM 159 CG PRO A 12 -5.265 2.071 -10.019 1.00 0.00 C ATOM 160 CD PRO A 12 -5.527 1.305 -8.723 1.00 0.00 C ATOM 0 HA PRO A 12 -4.840 4.322 -7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.883 3.522 -10.078 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.298 4.221 -10.345 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.750 1.590 -10.868 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.199 2.115 -10.244 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.480 0.776 -8.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.755 0.559 -8.535 1.00 0.00 H new ATOM 168 N THR A 13 -7.920 4.091 -7.198 1.00 0.00 N ATOM 169 CA THR A 13 -8.864 4.820 -6.298 1.00 0.00 C ATOM 170 C THR A 13 -8.270 5.224 -4.896 1.00 0.00 C ATOM 171 O THR A 13 -8.796 6.153 -4.275 1.00 0.00 O ATOM 172 CB THR A 13 -10.184 3.989 -6.186 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.702 3.700 -7.484 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.336 4.662 -5.412 1.00 0.00 C ATOM 0 H THR A 13 -8.193 3.127 -7.388 1.00 0.00 H new ATOM 0 HA THR A 13 -9.073 5.788 -6.754 1.00 0.00 H new ATOM 0 HB THR A 13 -9.876 3.103 -5.631 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.527 3.178 -7.398 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.200 3.998 -5.396 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.017 4.866 -4.390 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.606 5.598 -5.902 1.00 0.00 H new ATOM 182 N CYS A 14 -7.206 4.553 -4.405 1.00 0.00 N ATOM 183 CA CYS A 14 -6.636 4.790 -3.053 1.00 0.00 C ATOM 184 C CYS A 14 -5.496 5.846 -3.002 1.00 0.00 C ATOM 185 O CYS A 14 -4.695 5.919 -3.942 1.00 0.00 O ATOM 186 CB CYS A 14 -6.281 3.479 -2.352 1.00 0.00 C ATOM 187 SG CYS A 14 -5.046 3.554 -1.049 1.00 0.00 S ATOM 0 H CYS A 14 -6.715 3.831 -4.932 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.437 5.255 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.195 3.064 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.933 2.775 -3.108 1.00 0.00 H new ATOM 192 N PRO A 15 -5.377 6.640 -1.895 1.00 0.00 N ATOM 193 CA PRO A 15 -4.241 7.575 -1.682 1.00 0.00 C ATOM 194 C PRO A 15 -2.827 6.909 -1.610 1.00 0.00 C ATOM 195 O PRO A 15 -2.690 5.754 -1.191 1.00 0.00 O ATOM 196 CB PRO A 15 -4.620 8.282 -0.361 1.00 0.00 C ATOM 197 CG PRO A 15 -5.985 7.769 0.124 1.00 0.00 C ATOM 198 CD PRO A 15 -6.338 6.589 -0.775 1.00 0.00 C ATOM 0 HA PRO A 15 -4.122 8.246 -2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.859 8.093 0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.658 9.361 -0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.937 7.462 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.742 8.551 0.056 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.259 5.646 -0.233 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.364 6.664 -1.135 1.00 0.00 H new ATOM 206 N GLN A 16 -1.779 7.660 -2.007 1.00 0.00 N ATOM 207 CA GLN A 16 -0.368 7.178 -1.990 1.00 0.00 C ATOM 208 C GLN A 16 0.320 7.128 -0.598 1.00 0.00 C ATOM 209 O GLN A 16 0.994 6.143 -0.281 1.00 0.00 O ATOM 210 CB GLN A 16 0.451 7.931 -3.079 1.00 0.00 C ATOM 211 CG GLN A 16 1.772 7.274 -3.550 1.00 0.00 C ATOM 212 CD GLN A 16 2.974 7.395 -2.594 1.00 0.00 C ATOM 213 OE1 GLN A 16 3.306 8.477 -2.111 1.00 0.00 O ATOM 214 NE2 GLN A 16 3.655 6.298 -2.304 1.00 0.00 N ATOM 0 H GLN A 16 -1.879 8.616 -2.349 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.399 6.118 -2.243 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.189 8.065 -3.951 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.685 8.925 -2.699 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.583 6.216 -3.729 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.051 7.714 -4.507 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.376 5.403 -2.707 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.459 6.347 -1.678 1.00 0.00 H new ATOM 223 N TYR A 17 0.098 8.141 0.246 1.00 0.00 N ATOM 224 CA TYR A 17 0.213 8.029 1.718 1.00 0.00 C ATOM 225 C TYR A 17 -0.592 6.880 2.427 1.00 0.00 C ATOM 226 O TYR A 17 -0.198 6.463 3.520 1.00 0.00 O ATOM 227 CB TYR A 17 -0.123 9.439 2.277 1.00 0.00 C ATOM 228 CG TYR A 17 -1.512 10.073 2.012 1.00 0.00 C ATOM 229 CD1 TYR A 17 -2.603 9.785 2.839 1.00 0.00 C ATOM 230 CD2 TYR A 17 -1.682 10.956 0.938 1.00 0.00 C ATOM 231 CE1 TYR A 17 -3.849 10.351 2.581 1.00 0.00 C ATOM 232 CE2 TYR A 17 -2.927 11.526 0.686 1.00 0.00 C ATOM 233 CZ TYR A 17 -4.010 11.223 1.506 1.00 0.00 C ATOM 234 OH TYR A 17 -5.247 11.736 1.209 1.00 0.00 O ATOM 0 H TYR A 17 -0.169 9.074 -0.069 1.00 0.00 H new ATOM 0 HA TYR A 17 1.230 7.711 1.949 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.013 9.399 3.358 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.626 10.128 1.887 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.478 9.121 3.681 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.843 11.196 0.302 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.691 10.114 3.214 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.052 12.203 -0.146 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.178 12.327 0.430 1.00 0.00 H new ATOM 244 N CYS A 18 -1.683 6.371 1.809 1.00 0.00 N ATOM 245 CA CYS A 18 -2.420 5.173 2.259 1.00 0.00 C ATOM 246 C CYS A 18 -1.965 3.787 1.694 1.00 0.00 C ATOM 247 O CYS A 18 -2.617 2.778 1.985 1.00 0.00 O ATOM 248 CB CYS A 18 -3.909 5.459 1.992 1.00 0.00 C ATOM 249 SG CYS A 18 -4.399 6.916 2.930 1.00 0.00 S ATOM 0 H CYS A 18 -2.081 6.791 0.969 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.197 5.033 3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.077 5.622 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.516 4.602 2.283 1.00 0.00 H new