USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 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 Set 1.1: A 181 ASN : amide:sc= -0.0136 K(o=-0.014,f=-0.62) USER MOD Set 1.2: A 185 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0732) USER MOD Single : A 177 HIS : no HD1:sc= -0.0558 X(o=-0.056,f=0.0031) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.693 0.665 0.154 1.00 0.00 N ATOM 50 CA VAL A 176 11.829 -0.494 0.004 1.00 0.00 C ATOM 51 C VAL A 176 10.672 -0.394 1.000 1.00 0.00 C ATOM 52 O VAL A 176 9.506 -0.433 0.610 1.00 0.00 O ATOM 53 CB VAL A 176 12.644 -1.778 0.160 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.772 -2.922 0.682 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.321 -2.162 -1.157 1.00 0.00 C ATOM 0 HA VAL A 176 11.395 -0.521 -0.996 1.00 0.00 H new ATOM 0 HB VAL A 176 13.426 -1.590 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.377 -3.823 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.359 -2.651 1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.958 -3.108 -0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.894 -3.079 -1.018 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.562 -2.321 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.990 -1.360 -1.470 1.00 0.00 H new ATOM 65 N HIS A 177 11.036 -0.270 2.269 1.00 0.00 N ATOM 66 CA HIS A 177 10.042 -0.165 3.324 1.00 0.00 C ATOM 67 C HIS A 177 8.984 0.869 2.933 1.00 0.00 C ATOM 68 O HIS A 177 7.797 0.676 3.192 1.00 0.00 O ATOM 69 CB HIS A 177 10.707 0.146 4.667 1.00 0.00 C ATOM 70 CG HIS A 177 9.874 -0.232 5.867 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.383 -0.941 6.941 1.00 0.00 N ATOM 72 CD2 HIS A 177 8.562 0.008 6.152 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.413 -1.115 7.826 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.284 -0.526 7.335 1.00 0.00 N ATOM 0 H HIS A 177 12.004 -0.240 2.589 1.00 0.00 H new ATOM 0 HA HIS A 177 9.535 -1.122 3.447 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.660 -0.380 4.719 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.928 1.212 4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 177 7.867 0.542 5.522 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.500 -1.632 8.770 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.377 -0.500 7.800 1.00 0.00 H new ATOM 83 N ASP A 178 9.453 1.944 2.317 1.00 0.00 N ATOM 84 CA ASP A 178 8.563 3.008 1.887 1.00 0.00 C ATOM 85 C ASP A 178 7.728 2.523 0.701 1.00 0.00 C ATOM 86 O ASP A 178 6.545 2.840 0.598 1.00 0.00 O ATOM 87 CB ASP A 178 9.353 4.239 1.438 1.00 0.00 C ATOM 88 CG ASP A 178 8.640 5.576 1.647 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.219 5.822 2.798 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.530 6.323 0.650 1.00 0.00 O ATOM 0 H ASP A 178 10.438 2.101 2.105 1.00 0.00 H new ATOM 0 HA ASP A 178 7.927 3.276 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.300 4.261 1.977 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.591 4.133 0.380 1.00 0.00 H new ATOM 95 N CYS A 179 8.379 1.760 -0.166 1.00 0.00 N ATOM 96 CA CYS A 179 7.712 1.227 -1.343 1.00 0.00 C ATOM 97 C CYS A 179 6.636 0.243 -0.879 1.00 0.00 C ATOM 98 O CYS A 179 5.519 0.251 -1.395 1.00 0.00 O ATOM 99 CB CYS A 179 8.704 0.576 -2.309 1.00 0.00 C ATOM 100 SG CYS A 179 8.386 1.154 -4.016 1.00 0.00 S ATOM 0 H CYS A 179 9.361 1.498 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 179 7.245 2.039 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.725 0.823 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.613 -0.509 -2.261 1.00 0.00 H new ATOM 0 HG CYS A 179 9.235 0.597 -4.828 1.00 0.00 H new ATOM 106 N VAL A 180 7.010 -0.582 0.087 1.00 0.00 N ATOM 107 CA VAL A 180 6.092 -1.571 0.625 1.00 0.00 C ATOM 108 C VAL A 180 4.747 -0.904 0.920 1.00 0.00 C ATOM 109 O VAL A 180 3.775 -1.112 0.195 1.00 0.00 O ATOM 110 CB VAL A 180 6.707 -2.243 1.854 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.646 -2.506 2.925 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.429 -3.535 1.468 1.00 0.00 C ATOM 0 H VAL A 180 7.937 -0.586 0.512 1.00 0.00 H new ATOM 0 HA VAL A 180 5.911 -2.361 -0.104 1.00 0.00 H new ATOM 0 HB VAL A 180 7.445 -1.560 2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.110 -2.984 3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.197 -1.561 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.874 -3.160 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.857 -3.993 2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.720 -4.225 1.010 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.225 -3.309 0.758 1.00 0.00 H new ATOM 122 N ASN A 181 4.734 -0.115 1.984 1.00 0.00 N ATOM 123 CA ASN A 181 3.524 0.585 2.383 1.00 0.00 C ATOM 124 C ASN A 181 2.935 1.308 1.171 1.00 0.00 C ATOM 125 O ASN A 181 1.733 1.234 0.923 1.00 0.00 O ATOM 126 CB ASN A 181 3.822 1.630 3.459 1.00 0.00 C ATOM 127 CG ASN A 181 2.651 1.760 4.436 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.563 2.188 4.089 1.00 0.00 O ATOM 129 ND2 ASN A 181 2.935 1.367 5.675 1.00 0.00 N ATOM 0 H ASN A 181 5.542 0.055 2.583 1.00 0.00 H new ATOM 0 HA ASN A 181 2.824 -0.151 2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.725 1.350 4.003 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.018 2.594 2.990 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.221 1.414 6.401 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.867 1.018 5.898 1.00 0.00 H new ATOM 136 N ILE A 182 3.810 1.992 0.447 1.00 0.00 N ATOM 137 CA ILE A 182 3.392 2.727 -0.734 1.00 0.00 C ATOM 138 C ILE A 182 2.611 1.794 -1.662 1.00 0.00 C ATOM 139 O ILE A 182 1.702 2.231 -2.365 1.00 0.00 O ATOM 140 CB ILE A 182 4.595 3.395 -1.403 1.00 0.00 C ATOM 141 CG1 ILE A 182 4.992 4.675 -0.665 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.325 3.650 -2.887 1.00 0.00 C ATOM 143 CD1 ILE A 182 3.961 5.782 -0.891 1.00 0.00 C ATOM 0 H ILE A 182 4.807 2.052 0.656 1.00 0.00 H new ATOM 0 HA ILE A 182 2.718 3.539 -0.458 1.00 0.00 H new ATOM 0 HB ILE A 182 5.442 2.712 -1.342 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.083 4.470 0.402 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.971 5.009 -1.010 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.196 4.125 -3.339 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.128 2.703 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.459 4.304 -2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 182 4.268 6.680 -0.355 1.00 0.00 H new ATOM 0 HD12 ILE A 182 3.890 6.001 -1.956 1.00 0.00 H new ATOM 0 HD13 ILE A 182 2.989 5.454 -0.523 1.00 0.00 H new ATOM 155 N THR A 183 2.995 0.527 -1.633 1.00 0.00 N ATOM 156 CA THR A 183 2.343 -0.472 -2.463 1.00 0.00 C ATOM 157 C THR A 183 1.086 -1.003 -1.771 1.00 0.00 C ATOM 158 O THR A 183 0.066 -1.230 -2.417 1.00 0.00 O ATOM 159 CB THR A 183 3.367 -1.562 -2.783 1.00 0.00 C ATOM 160 OG1 THR A 183 3.148 -1.850 -4.162 1.00 0.00 O ATOM 161 CG2 THR A 183 3.058 -2.883 -2.074 1.00 0.00 C ATOM 0 H THR A 183 3.750 0.169 -1.048 1.00 0.00 H new ATOM 0 HA THR A 183 2.000 -0.042 -3.404 1.00 0.00 H new ATOM 0 HB THR A 183 4.362 -1.220 -2.497 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.772 -2.547 -4.454 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.815 -3.622 -2.336 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.061 -2.726 -0.995 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.077 -3.242 -2.386 1.00 0.00 H new ATOM 169 N ILE A 184 1.202 -1.184 -0.464 1.00 0.00 N ATOM 170 CA ILE A 184 0.087 -1.684 0.325 1.00 0.00 C ATOM 171 C ILE A 184 -0.977 -0.590 0.446 1.00 0.00 C ATOM 172 O ILE A 184 -2.115 -0.866 0.823 1.00 0.00 O ATOM 173 CB ILE A 184 0.580 -2.214 1.673 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.198 -3.466 2.086 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.524 -1.124 2.745 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.729 -4.679 2.184 1.00 0.00 C ATOM 0 H ILE A 184 2.050 -0.994 0.069 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.382 -2.533 -0.173 1.00 0.00 H new ATOM 0 HB ILE A 184 1.625 -2.504 1.565 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.684 -3.296 3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.987 -3.664 1.361 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.880 -1.527 3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.156 -0.287 2.447 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.504 -0.779 2.860 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.152 -5.555 2.479 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.194 -4.860 1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.502 -4.487 2.928 1.00 0.00 H new ATOM 188 N LYS A 185 -0.568 0.627 0.119 1.00 0.00 N ATOM 189 CA LYS A 185 -1.472 1.762 0.186 1.00 0.00 C ATOM 190 C LYS A 185 -2.864 1.329 -0.277 1.00 0.00 C ATOM 191 O LYS A 185 -3.817 1.352 0.501 1.00 0.00 O ATOM 192 CB LYS A 185 -0.905 2.947 -0.599 1.00 0.00 C ATOM 193 CG LYS A 185 -1.546 4.261 -0.149 1.00 0.00 C ATOM 194 CD LYS A 185 -0.780 4.869 1.027 1.00 0.00 C ATOM 195 CE LYS A 185 -1.537 4.660 2.341 1.00 0.00 C ATOM 196 NZ LYS A 185 -0.740 3.830 3.272 1.00 0.00 N ATOM 0 H LYS A 185 0.377 0.852 -0.193 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.571 2.108 1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.175 2.998 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -1.080 2.799 -1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.562 4.966 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.582 4.084 0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.208 4.414 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.629 5.935 0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.754 5.625 2.800 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -2.494 4.178 2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.347 3.500 4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.354 3.010 2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.042 4.396 3.659 1.00 0.00 H new