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+ -148:sc= 0.816 (180deg=0.208) USER MOD Single : A 3 THR OG1 : rot -130:sc= -1.11! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -25! C(o=-23!,f=-32!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.901 -4.707 -4.168 1.00 0.00 N ATOM 2 CA CYS A 1 2.226 -3.420 -3.489 1.00 0.00 C ATOM 3 C CYS A 1 3.697 -3.412 -3.098 1.00 0.00 C ATOM 4 O CYS A 1 4.556 -3.874 -3.850 1.00 0.00 O ATOM 5 CB CYS A 1 1.363 -3.280 -2.234 1.00 0.00 C ATOM 6 SG CYS A 1 1.963 -4.435 -0.978 1.00 0.00 S ATOM 0 H1 CYS A 1 1.158 -4.547 -4.878 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.753 -5.078 -4.636 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.565 -5.395 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 1 2.026 -2.588 -4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.408 -2.258 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.319 -3.488 -2.469 1.00 0.00 H new ATOM 13 N CYS A 2 3.979 -2.890 -1.910 1.00 0.00 N ATOM 14 CA CYS A 2 5.346 -2.829 -1.414 1.00 0.00 C ATOM 15 C CYS A 2 5.525 -3.827 -0.276 1.00 0.00 C ATOM 16 O CYS A 2 6.581 -4.443 -0.131 1.00 0.00 O ATOM 17 CB CYS A 2 5.653 -1.416 -0.915 1.00 0.00 C ATOM 18 SG CYS A 2 6.343 -0.433 -2.269 1.00 0.00 S ATOM 0 H CYS A 2 3.280 -2.504 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 2 6.032 -3.080 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.744 -0.947 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.359 -1.457 -0.085 1.00 0.00 H new ATOM 23 N THR A 3 4.474 -3.982 0.521 1.00 0.00 N ATOM 24 CA THR A 3 4.499 -4.907 1.647 1.00 0.00 C ATOM 25 C THR A 3 3.151 -5.588 1.796 1.00 0.00 C ATOM 26 O THR A 3 2.807 -6.507 1.053 1.00 0.00 O ATOM 27 CB THR A 3 4.793 -4.151 2.942 1.00 0.00 C ATOM 28 OG1 THR A 3 3.743 -3.221 3.192 1.00 0.00 O ATOM 29 CG2 THR A 3 6.122 -3.405 2.821 1.00 0.00 C ATOM 0 H THR A 3 3.594 -3.479 0.408 1.00 0.00 H new ATOM 0 HA THR A 3 5.276 -5.648 1.459 1.00 0.00 H new ATOM 0 HB THR A 3 4.859 -4.860 3.767 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.126 -2.339 3.380 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.324 -2.869 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.924 -4.119 2.632 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.067 -2.695 1.996 1.00 0.00 H new ATOM 37 N ALA A 4 2.395 -5.105 2.768 1.00 0.00 N ATOM 38 CA ALA A 4 1.072 -5.625 3.046 1.00 0.00 C ATOM 39 C ALA A 4 0.098 -4.461 3.169 1.00 0.00 C ATOM 40 O ALA A 4 -0.929 -4.400 2.477 1.00 0.00 O ATOM 41 CB ALA A 4 1.090 -6.423 4.351 1.00 0.00 C ATOM 0 H ALA A 4 2.682 -4.344 3.383 1.00 0.00 H new ATOM 0 HA ALA A 4 0.760 -6.283 2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.092 -6.811 4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.791 -7.253 4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.400 -5.774 5.170 1.00 0.00 H new ATOM 47 N LEU A 5 0.454 -3.538 4.058 1.00 0.00 N ATOM 48 CA LEU A 5 -0.347 -2.344 4.317 1.00 0.00 C ATOM 49 C LEU A 5 -1.058 -1.871 3.059 1.00 0.00 C ATOM 50 O LEU A 5 -0.461 -1.204 2.219 1.00 0.00 O ATOM 51 CB LEU A 5 0.555 -1.218 4.835 1.00 0.00 C ATOM 52 CG LEU A 5 1.814 -1.819 5.461 1.00 0.00 C ATOM 53 CD1 LEU A 5 2.638 -0.707 6.111 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.414 -2.846 6.526 1.00 0.00 C ATOM 0 H LEU A 5 1.304 -3.596 4.619 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.097 -2.600 5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.826 -0.550 4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.020 -0.619 5.572 1.00 0.00 H new ATOM 0 HG LEU A 5 2.407 -2.308 4.688 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.536 -1.133 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.921 0.025 5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.045 -0.219 6.884 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.311 -3.275 6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.822 -2.356 7.299 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.824 -3.638 6.064 1.00 0.00 H new ATOM 66 N CYS A 6 -2.336 -2.199 2.933 1.00 0.00 N ATOM 67 CA CYS A 6 -3.091 -1.770 1.765 1.00 0.00 C ATOM 68 C CYS A 6 -3.379 -0.279 1.856 1.00 0.00 C ATOM 69 O CYS A 6 -4.473 0.179 1.528 1.00 0.00 O ATOM 70 CB CYS A 6 -4.404 -2.547 1.655 1.00 0.00 C ATOM 71 SG CYS A 6 -4.095 -4.116 0.809 1.00 0.00 S ATOM 0 H CYS A 6 -2.863 -2.750 3.610 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.495 -1.970 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.817 -2.730 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.142 -1.962 1.105 1.00 0.00 H new ATOM 76 N SER A 7 -2.385 0.468 2.320 1.00 0.00 N ATOM 77 CA SER A 7 -2.528 1.905 2.476 1.00 0.00 C ATOM 78 C SER A 7 -2.078 2.658 1.232 1.00 0.00 C ATOM 79 O SER A 7 -1.920 2.083 0.156 1.00 0.00 O ATOM 80 CB SER A 7 -1.704 2.366 3.672 1.00 0.00 C ATOM 81 OG SER A 7 -1.639 1.319 4.630 1.00 0.00 O ATOM 0 H SER A 7 -1.474 0.101 2.594 1.00 0.00 H new ATOM 0 HA SER A 7 -3.584 2.122 2.634 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.700 2.643 3.351 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.153 3.254 4.117 1.00 0.00 H new ATOM 0 HG SER A 7 -1.108 1.612 5.400 1.00 0.00 H new ATOM 87 N ARG A 8 -1.863 3.955 1.410 1.00 0.00 N ATOM 88 CA ARG A 8 -1.408 4.817 0.329 1.00 0.00 C ATOM 89 C ARG A 8 0.062 5.143 0.571 1.00 0.00 C ATOM 90 O ARG A 8 0.602 6.126 0.068 1.00 0.00 O ATOM 91 CB ARG A 8 -2.261 6.097 0.307 1.00 0.00 C ATOM 92 CG ARG A 8 -1.717 7.112 -0.706 1.00 0.00 C ATOM 93 CD ARG A 8 -1.286 6.404 -1.990 1.00 0.00 C ATOM 94 NE ARG A 8 -0.895 7.388 -2.991 1.00 0.00 N ATOM 95 CZ ARG A 8 0.383 7.714 -3.178 1.00 0.00 C ATOM 96 NH1 ARG A 8 0.706 8.606 -4.073 1.00 0.00 N ATOM 97 NH2 ARG A 8 1.314 7.144 -2.462 1.00 0.00 N ATOM 0 H ARG A 8 -1.998 4.435 2.300 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.513 4.323 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.291 5.846 0.056 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.275 6.544 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.482 7.855 -0.932 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.870 7.646 -0.276 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.453 5.732 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.103 5.791 -2.370 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.614 7.836 -3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.020 9.055 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.685 8.855 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.063 6.449 -1.759 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.292 7.394 -2.605 1.00 0.00 H new ATOM 111 N TYR A 9 0.695 4.297 1.374 1.00 0.00 N ATOM 112 CA TYR A 9 2.095 4.479 1.719 1.00 0.00 C ATOM 113 C TYR A 9 2.937 3.317 1.197 1.00 0.00 C ATOM 114 O TYR A 9 4.158 3.432 1.085 1.00 0.00 O ATOM 115 CB TYR A 9 2.227 4.583 3.246 1.00 0.00 C ATOM 116 CG TYR A 9 3.502 3.917 3.711 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.739 4.410 3.287 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.445 2.808 4.567 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.923 3.796 3.715 1.00 0.00 C ATOM 120 CE2 TYR A 9 4.629 2.194 4.994 1.00 0.00 C ATOM 121 CZ TYR A 9 5.867 2.689 4.569 1.00 0.00 C ATOM 122 OH TYR A 9 7.033 2.085 4.990 1.00 0.00 O ATOM 0 H TYR A 9 0.259 3.478 1.798 1.00 0.00 H new ATOM 0 HA TYR A 9 2.460 5.395 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.226 5.631 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.368 4.113 3.725 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.782 5.265 2.629 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.489 2.428 4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.879 4.177 3.386 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.587 1.338 5.651 1.00 0.00 H new ATOM 0 HH TYR A 9 6.817 1.332 5.579 1.00 0.00 H new ATOM 132 N HIS A 10 2.289 2.196 0.893 1.00 0.00 N ATOM 133 CA HIS A 10 3.021 1.028 0.404 1.00 0.00 C ATOM 134 C HIS A 10 2.847 0.840 -1.107 1.00 0.00 C ATOM 135 O HIS A 10 1.847 0.292 -1.568 1.00 0.00 O ATOM 136 CB HIS A 10 2.546 -0.227 1.139 1.00 0.00 C ATOM 137 CG HIS A 10 1.234 -0.674 0.567 1.00 0.00 C ATOM 138 ND1 HIS A 10 0.939 -2.007 0.333 1.00 0.00 N ATOM 139 CD2 HIS A 10 0.126 0.032 0.178 1.00 0.00 C ATOM 140 CE1 HIS A 10 -0.307 -2.061 -0.175 1.00 0.00 C ATOM 141 NE2 HIS A 10 -0.848 -0.846 -0.289 1.00 0.00 N ATOM 0 H HIS A 10 1.280 2.070 0.973 1.00 0.00 H new ATOM 0 HA HIS A 10 4.080 1.193 0.600 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.287 -1.021 1.042 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.439 -0.019 2.204 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.024 1.106 0.226 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.808 -2.976 -0.456 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.776 -0.611 -0.642 1.00 0.00 H new ATOM 149 N CYS A 11 3.847 1.286 -1.867 1.00 0.00 N ATOM 150 CA CYS A 11 3.827 1.155 -3.325 1.00 0.00 C ATOM 151 C CYS A 11 2.697 1.966 -3.954 1.00 0.00 C ATOM 152 O CYS A 11 2.909 2.639 -4.959 1.00 0.00 O ATOM 153 CB CYS A 11 3.684 -0.317 -3.717 1.00 0.00 C ATOM 154 SG CYS A 11 5.328 -1.055 -3.901 1.00 0.00 S ATOM 0 H CYS A 11 4.682 1.741 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 11 4.771 1.548 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.116 -0.853 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.128 -0.403 -4.651 1.00 0.00 H new ATOM 159 N LEU A 12 1.507 1.887 -3.352 1.00 0.00 N ATOM 160 CA LEU A 12 0.322 2.608 -3.834 1.00 0.00 C ATOM 161 C LEU A 12 -0.882 1.665 -3.936 1.00 0.00 C ATOM 162 O LEU A 12 -1.997 2.042 -3.576 1.00 0.00 O ATOM 163 CB LEU A 12 0.588 3.299 -5.184 1.00 0.00 C ATOM 164 CG LEU A 12 -0.680 3.991 -5.690 1.00 0.00 C ATOM 165 CD1 LEU A 12 -1.683 2.955 -6.206 1.00 0.00 C ATOM 166 CD2 LEU A 12 -1.305 4.811 -4.559 1.00 0.00 C ATOM 0 H LEU A 12 1.336 1.324 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 12 0.092 3.386 -3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.389 4.030 -5.074 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.925 2.564 -5.915 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.416 4.656 -6.512 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.579 3.462 -6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.235 2.391 -7.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.949 2.273 -5.399 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.208 5.303 -4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.560 4.152 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.594 5.564 -4.219 1.00 0.00 H new ATOM 178 N PRO A 13 -0.699 0.451 -4.402 1.00 0.00 N ATOM 179 CA PRO A 13 -1.818 -0.527 -4.535 1.00 0.00 C ATOM 180 C PRO A 13 -2.249 -1.081 -3.182 1.00 0.00 C ATOM 181 O PRO A 13 -2.085 -0.419 -2.150 1.00 0.00 O ATOM 182 CB PRO A 13 -1.249 -1.643 -5.429 1.00 0.00 C ATOM 183 CG PRO A 13 0.111 -1.185 -5.861 1.00 0.00 C ATOM 184 CD PRO A 13 0.566 -0.143 -4.843 1.00 0.00 C ATOM 0 HA PRO A 13 -2.710 -0.065 -4.957 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.187 -2.584 -4.883 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.893 -1.816 -6.291 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.808 -2.022 -5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.075 -0.757 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.111 -0.597 -4.015 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.227 0.599 -5.291 1.00 0.00 H new ATOM 192 N CYS A 14 -2.803 -2.296 -3.189 1.00 0.00 N ATOM 193 CA CYS A 14 -3.254 -2.920 -1.951 1.00 0.00 C ATOM 194 C CYS A 14 -2.813 -4.379 -1.881 1.00 0.00 C ATOM 195 O CYS A 14 -3.058 -5.152 -2.806 1.00 0.00 O ATOM 196 CB CYS A 14 -4.779 -2.834 -1.851 1.00 0.00 C ATOM 197 SG CYS A 14 -5.399 -4.119 -0.734 1.00 0.00 S ATOM 0 H CYS A 14 -2.947 -2.858 -4.028 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.803 -2.385 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.073 -1.850 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.224 -2.953 -2.839 1.00 0.00 H new ATOM 202 N CYS A 15 -2.164 -4.758 -0.776 1.00 0.00 N ATOM 203 CA CYS A 15 -1.711 -6.134 -0.623 1.00 0.00 C ATOM 204 C CYS A 15 -2.668 -6.914 0.273 1.00 0.00 C ATOM 205 O CYS A 15 -2.866 -6.495 1.402 1.00 0.00 O ATOM 206 CB CYS A 15 -0.313 -6.165 -0.016 1.00 0.00 C ATOM 207 SG CYS A 15 0.924 -6.129 -1.333 1.00 0.00 S ATOM 208 OXT CYS A 15 -3.187 -7.920 -0.182 1.00 0.00 O ATOM 0 H CYS A 15 -1.946 -4.143 0.008 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.687 -6.597 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.176 -5.312 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.188 -7.063 0.589 1.00 0.00 H new TER 213 CYS A 15