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) USER MOD Single : A 10 CYS SG : rot 42:sc= 1.58 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.043) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 -6.658 6.795 5.185 1.00 0.00 N ATOM 22 CA CYS A 2 -6.761 5.740 4.144 1.00 0.00 C ATOM 23 C CYS A 2 -8.017 4.836 4.342 1.00 0.00 C ATOM 24 O CYS A 2 -8.365 4.550 5.494 1.00 0.00 O ATOM 25 CB CYS A 2 -5.490 4.880 4.194 1.00 0.00 C ATOM 26 SG CYS A 2 -5.427 3.642 2.889 1.00 0.00 S ATOM 0 HA CYS A 2 -6.865 6.225 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.617 5.527 4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.432 4.383 5.162 1.00 0.00 H new ATOM 31 N PRO A 3 -8.686 4.310 3.274 1.00 0.00 N ATOM 32 CA PRO A 3 -9.785 3.319 3.410 1.00 0.00 C ATOM 33 C PRO A 3 -9.356 1.984 4.114 1.00 0.00 C ATOM 34 O PRO A 3 -8.263 1.501 3.802 1.00 0.00 O ATOM 35 CB PRO A 3 -10.217 3.081 1.945 1.00 0.00 C ATOM 36 CG PRO A 3 -9.663 4.261 1.139 1.00 0.00 C ATOM 37 CD PRO A 3 -8.379 4.638 1.873 1.00 0.00 C ATOM 0 HA PRO A 3 -10.584 3.687 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.823 2.136 1.572 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.303 3.029 1.863 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.464 3.980 0.105 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.367 5.093 1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.523 4.072 1.505 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.140 5.694 1.750 1.00 0.00 H new ATOM 45 N PRO A 4 -10.134 1.345 5.033 1.00 0.00 N ATOM 46 CA PRO A 4 -9.754 0.034 5.639 1.00 0.00 C ATOM 47 C PRO A 4 -9.672 -1.205 4.690 1.00 0.00 C ATOM 48 O PRO A 4 -8.913 -2.134 4.987 1.00 0.00 O ATOM 49 CB PRO A 4 -10.793 -0.119 6.766 1.00 0.00 C ATOM 50 CG PRO A 4 -12.019 0.668 6.294 1.00 0.00 C ATOM 51 CD PRO A 4 -11.445 1.839 5.492 1.00 0.00 C ATOM 0 HA PRO A 4 -8.716 0.051 5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.039 -1.167 6.934 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.412 0.274 7.708 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.673 0.050 5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.613 1.019 7.138 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.089 2.102 4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.342 2.733 6.108 1.00 0.00 H new ATOM 59 N VAL A 5 -10.390 -1.200 3.548 1.00 0.00 N ATOM 60 CA VAL A 5 -10.155 -2.155 2.430 1.00 0.00 C ATOM 61 C VAL A 5 -8.810 -1.933 1.665 1.00 0.00 C ATOM 62 O VAL A 5 -8.136 -2.929 1.401 1.00 0.00 O ATOM 63 CB VAL A 5 -11.437 -2.263 1.534 1.00 0.00 C ATOM 64 CG1 VAL A 5 -11.741 -1.017 0.667 1.00 0.00 C ATOM 65 CG2 VAL A 5 -11.437 -3.527 0.651 1.00 0.00 C ATOM 0 H VAL A 5 -11.147 -0.540 3.369 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.996 -3.144 2.859 1.00 0.00 H new ATOM 0 HB VAL A 5 -12.244 -2.333 2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.646 -1.191 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.886 -0.151 1.313 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.906 -0.831 -0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.347 -3.552 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -10.569 -3.511 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.396 -4.413 1.284 1.00 0.00 H new ATOM 75 N CYS A 6 -8.386 -0.683 1.378 1.00 0.00 N ATOM 76 CA CYS A 6 -6.999 -0.378 0.907 1.00 0.00 C ATOM 77 C CYS A 6 -5.794 -0.866 1.747 1.00 0.00 C ATOM 78 O CYS A 6 -4.726 -1.180 1.214 1.00 0.00 O ATOM 79 CB CYS A 6 -6.785 1.144 0.856 1.00 0.00 C ATOM 80 SG CYS A 6 -5.236 1.481 -0.017 1.00 0.00 S ATOM 0 H CYS A 6 -8.981 0.141 1.462 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.988 -0.918 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.619 1.626 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.748 1.555 1.865 1.00 0.00 H new ATOM 85 N VAL A 7 -5.991 -0.879 3.066 1.00 0.00 N ATOM 86 CA VAL A 7 -5.011 -1.485 4.030 1.00 0.00 C ATOM 87 C VAL A 7 -4.650 -2.993 3.716 1.00 0.00 C ATOM 88 O VAL A 7 -3.500 -3.390 3.917 1.00 0.00 O ATOM 89 CB VAL A 7 -5.405 -1.127 5.508 1.00 0.00 C ATOM 90 CG1 VAL A 7 -4.498 -1.773 6.579 1.00 0.00 C ATOM 91 CG2 VAL A 7 -5.413 0.409 5.773 1.00 0.00 C ATOM 0 H VAL A 7 -6.817 -0.481 3.513 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.036 -1.020 3.885 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.411 -1.537 5.602 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.838 -1.475 7.571 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.545 -2.858 6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.470 -1.442 6.433 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.692 0.598 6.810 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.419 0.816 5.585 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.133 0.889 5.110 1.00 0.00 H new ATOM 101 N ALA A 8 -5.581 -3.775 3.132 1.00 0.00 N ATOM 102 CA ALA A 8 -5.247 -4.950 2.279 1.00 0.00 C ATOM 103 C ALA A 8 -4.832 -4.604 0.804 1.00 0.00 C ATOM 104 O ALA A 8 -3.783 -5.078 0.363 1.00 0.00 O ATOM 105 CB ALA A 8 -6.443 -5.924 2.310 1.00 0.00 C ATOM 0 H ALA A 8 -6.583 -3.617 3.234 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.353 -5.409 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.220 -6.793 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.624 -6.245 3.336 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.331 -5.422 1.925 1.00 0.00 H new ATOM 111 N GLN A 9 -5.641 -3.826 0.041 1.00 0.00 N ATOM 112 CA GLN A 9 -5.488 -3.590 -1.412 1.00 0.00 C ATOM 113 C GLN A 9 -5.095 -2.141 -1.790 1.00 0.00 C ATOM 114 O GLN A 9 -5.976 -1.325 -2.092 1.00 0.00 O ATOM 115 CB GLN A 9 -6.760 -4.015 -2.203 1.00 0.00 C ATOM 116 CG GLN A 9 -8.164 -3.567 -1.722 1.00 0.00 C ATOM 117 CD GLN A 9 -9.257 -3.752 -2.787 1.00 0.00 C ATOM 118 OE1 GLN A 9 -9.497 -2.868 -3.611 1.00 0.00 O ATOM 119 NE2 GLN A 9 -9.939 -4.888 -2.796 1.00 0.00 N ATOM 0 H GLN A 9 -6.442 -3.332 0.435 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.649 -4.224 -1.701 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -6.639 -3.657 -3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.765 -5.104 -2.245 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.434 -4.134 -0.831 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.123 -2.517 -1.431 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.732 -5.613 -2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.671 -5.038 -3.490 1.00 0.00 H new ATOM 128 N CYS A 10 -3.791 -1.811 -1.854 1.00 0.00 N ATOM 129 CA CYS A 10 -3.368 -0.412 -2.138 1.00 0.00 C ATOM 130 C CYS A 10 -3.217 -0.122 -3.654 1.00 0.00 C ATOM 131 O CYS A 10 -2.213 -0.403 -4.313 1.00 0.00 O ATOM 132 CB CYS A 10 -2.139 -0.019 -1.293 1.00 0.00 C ATOM 133 SG CYS A 10 -2.203 1.753 -0.989 1.00 0.00 S ATOM 0 H CYS A 10 -3.024 -2.470 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.176 0.247 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.136 -0.566 -0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.219 -0.281 -1.816 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.424 2.101 -0.709 1.00 0.00 H new ATOM 138 N VAL A 11 -4.323 0.446 -4.142 1.00 0.00 N ATOM 139 CA VAL A 11 -4.664 0.593 -5.564 1.00 0.00 C ATOM 140 C VAL A 11 -4.664 2.099 -6.005 1.00 0.00 C ATOM 141 O VAL A 11 -4.599 2.994 -5.152 1.00 0.00 O ATOM 142 CB VAL A 11 -6.013 -0.163 -5.818 1.00 0.00 C ATOM 143 CG1 VAL A 11 -5.895 -1.678 -5.539 1.00 0.00 C ATOM 144 CG2 VAL A 11 -7.240 0.398 -5.052 1.00 0.00 C ATOM 0 H VAL A 11 -5.040 0.835 -3.530 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.904 0.137 -6.198 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.198 0.010 -6.878 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.855 -2.159 -5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.137 -2.110 -6.192 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.610 -1.835 -4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.123 -0.193 -5.296 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.054 0.347 -3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.407 1.435 -5.342 1.00 0.00 H new ATOM 154 N PRO A 12 -4.766 2.432 -7.323 1.00 0.00 N ATOM 155 CA PRO A 12 -4.951 3.833 -7.802 1.00 0.00 C ATOM 156 C PRO A 12 -6.212 4.650 -7.400 1.00 0.00 C ATOM 157 O PRO A 12 -6.124 5.878 -7.294 1.00 0.00 O ATOM 158 CB PRO A 12 -4.808 3.697 -9.333 1.00 0.00 C ATOM 159 CG PRO A 12 -4.074 2.376 -9.575 1.00 0.00 C ATOM 160 CD PRO A 12 -4.490 1.480 -8.411 1.00 0.00 C ATOM 0 HA PRO A 12 -4.215 4.454 -7.291 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.785 3.694 -9.817 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.249 4.535 -9.748 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.355 1.937 -10.532 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.994 2.522 -9.596 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.370 0.886 -8.657 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.699 0.781 -8.141 1.00 0.00 H new ATOM 168 N THR A 13 -7.341 3.980 -7.115 1.00 0.00 N ATOM 169 CA THR A 13 -8.463 4.581 -6.326 1.00 0.00 C ATOM 170 C THR A 13 -8.098 4.953 -4.839 1.00 0.00 C ATOM 171 O THR A 13 -8.733 5.847 -4.270 1.00 0.00 O ATOM 172 CB THR A 13 -9.712 3.647 -6.433 1.00 0.00 C ATOM 173 OG1 THR A 13 -10.033 3.405 -7.802 1.00 0.00 O ATOM 174 CG2 THR A 13 -11.000 4.182 -5.782 1.00 0.00 C ATOM 0 H THR A 13 -7.514 3.020 -7.413 1.00 0.00 H new ATOM 0 HA THR A 13 -8.694 5.550 -6.769 1.00 0.00 H new ATOM 0 HB THR A 13 -9.408 2.751 -5.892 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.816 2.818 -7.856 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.803 3.457 -5.914 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.829 4.344 -4.718 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.281 5.124 -6.252 1.00 0.00 H new ATOM 182 N CYS A 14 -7.092 4.291 -4.232 1.00 0.00 N ATOM 183 CA CYS A 14 -6.615 4.582 -2.858 1.00 0.00 C ATOM 184 C CYS A 14 -5.515 5.682 -2.809 1.00 0.00 C ATOM 185 O CYS A 14 -4.728 5.798 -3.756 1.00 0.00 O ATOM 186 CB CYS A 14 -6.293 3.270 -2.148 1.00 0.00 C ATOM 187 SG CYS A 14 -5.146 3.309 -0.784 1.00 0.00 S ATOM 0 H CYS A 14 -6.581 3.532 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.414 5.050 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.230 2.850 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.902 2.576 -2.892 1.00 0.00 H new ATOM 192 N PRO A 15 -5.461 6.524 -1.737 1.00 0.00 N ATOM 193 CA PRO A 15 -4.665 7.776 -1.734 1.00 0.00 C ATOM 194 C PRO A 15 -3.122 7.585 -1.777 1.00 0.00 C ATOM 195 O PRO A 15 -2.602 6.505 -1.481 1.00 0.00 O ATOM 196 CB PRO A 15 -5.176 8.502 -0.474 1.00 0.00 C ATOM 197 CG PRO A 15 -5.906 7.477 0.407 1.00 0.00 C ATOM 198 CD PRO A 15 -6.321 6.363 -0.549 1.00 0.00 C ATOM 0 HA PRO A 15 -4.809 8.351 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.344 8.948 0.071 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.849 9.314 -0.750 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.255 7.099 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.773 7.922 0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.182 5.383 -0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.375 6.445 -0.813 1.00 0.00 H new ATOM 206 N GLN A 16 -2.405 8.645 -2.191 1.00 0.00 N ATOM 207 CA GLN A 16 -0.932 8.599 -2.392 1.00 0.00 C ATOM 208 C GLN A 16 -0.032 8.647 -1.125 1.00 0.00 C ATOM 209 O GLN A 16 1.054 8.064 -1.136 1.00 0.00 O ATOM 210 CB GLN A 16 -0.528 9.624 -3.488 1.00 0.00 C ATOM 211 CG GLN A 16 0.910 9.524 -4.058 1.00 0.00 C ATOM 212 CD GLN A 16 1.251 8.191 -4.750 1.00 0.00 C ATOM 213 OE1 GLN A 16 1.738 7.250 -4.123 1.00 0.00 O ATOM 214 NE2 GLN A 16 1.011 8.087 -6.047 1.00 0.00 N ATOM 0 H GLN A 16 -2.819 9.554 -2.396 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.719 7.587 -2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.228 9.524 -4.318 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.660 10.626 -3.079 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.057 10.334 -4.773 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.618 9.684 -3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.607 8.874 -6.556 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.230 7.220 -6.538 1.00 0.00 H new ATOM 223 N TYR A 17 -0.492 9.254 -0.028 1.00 0.00 N ATOM 224 CA TYR A 17 -0.057 8.908 1.336 1.00 0.00 C ATOM 225 C TYR A 17 -0.312 7.430 1.800 1.00 0.00 C ATOM 226 O TYR A 17 0.445 6.950 2.649 1.00 0.00 O ATOM 227 CB TYR A 17 -0.688 9.976 2.267 1.00 0.00 C ATOM 228 CG TYR A 17 -2.226 10.110 2.362 1.00 0.00 C ATOM 229 CD1 TYR A 17 -2.975 9.208 3.124 1.00 0.00 C ATOM 230 CD2 TYR A 17 -2.882 11.146 1.690 1.00 0.00 C ATOM 231 CE1 TYR A 17 -4.358 9.330 3.196 1.00 0.00 C ATOM 232 CE2 TYR A 17 -4.264 11.288 1.789 1.00 0.00 C ATOM 233 CZ TYR A 17 -5.002 10.376 2.539 1.00 0.00 C ATOM 234 OH TYR A 17 -6.366 10.490 2.607 1.00 0.00 O ATOM 0 H TYR A 17 -1.182 10.005 -0.057 1.00 0.00 H new ATOM 0 HA TYR A 17 1.032 8.931 1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.317 9.788 3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.297 10.946 1.959 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.477 8.413 3.659 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.313 11.841 1.090 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.934 8.613 3.762 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -4.762 12.103 1.285 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.655 11.274 2.095 1.00 0.00 H new ATOM 244 N CYS A 18 -1.336 6.717 1.271 1.00 0.00 N ATOM 245 CA CYS A 18 -1.613 5.302 1.608 1.00 0.00 C ATOM 246 C CYS A 18 -0.651 4.280 0.948 1.00 0.00 C ATOM 247 O CYS A 18 -0.028 3.473 1.646 1.00 0.00 O ATOM 248 CB CYS A 18 -3.103 4.964 1.385 1.00 0.00 C ATOM 249 SG CYS A 18 -3.521 3.482 2.319 1.00 0.00 S ATOM 0 H CYS A 18 -1.994 7.109 0.597 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.403 5.198 2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.729 5.798 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.298 4.807 0.324 1.00 0.00 H new