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 Single : A 177 HIS : no HD1:sc=-0.00359 X(o=-0.0036,f=-0.49) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN :FLIP amide:sc= -0.097 F(o=-1.6,f=-0.097) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.708 -0.362 0.357 1.00 0.00 N ATOM 50 CA VAL A 176 11.616 -1.255 0.010 1.00 0.00 C ATOM 51 C VAL A 176 10.438 -1.003 0.953 1.00 0.00 C ATOM 52 O VAL A 176 9.334 -0.696 0.505 1.00 0.00 O ATOM 53 CB VAL A 176 12.100 -2.706 0.033 1.00 0.00 C ATOM 54 CG1 VAL A 176 10.953 -3.662 0.368 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.760 -3.085 -1.295 1.00 0.00 C ATOM 0 HA VAL A 176 11.269 -1.058 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 176 12.851 -2.796 0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.324 -4.687 0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.547 -3.414 1.349 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.169 -3.567 -0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.095 -4.121 -1.252 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.040 -2.970 -2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.616 -2.434 -1.475 1.00 0.00 H new ATOM 65 N HIS A 177 10.712 -1.143 2.242 1.00 0.00 N ATOM 66 CA HIS A 177 9.688 -0.935 3.252 1.00 0.00 C ATOM 67 C HIS A 177 8.871 0.312 2.905 1.00 0.00 C ATOM 68 O HIS A 177 7.693 0.401 3.246 1.00 0.00 O ATOM 69 CB HIS A 177 10.309 -0.867 4.648 1.00 0.00 C ATOM 70 CG HIS A 177 9.310 -1.002 5.772 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.397 -0.010 6.088 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.088 -2.023 6.650 1.00 0.00 C ATOM 73 CE1 HIS A 177 7.666 -0.425 7.112 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.095 -1.672 7.459 1.00 0.00 N ATOM 0 H HIS A 177 11.628 -1.398 2.610 1.00 0.00 H new ATOM 0 HA HIS A 177 9.004 -1.784 3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.055 -1.657 4.742 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.835 0.082 4.755 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.628 -2.958 6.682 1.00 0.00 H new ATOM 0 HE1 HIS A 177 6.870 0.128 7.588 1.00 0.00 H new ATOM 0 HE2 HIS A 177 7.716 -2.241 8.215 1.00 0.00 H new ATOM 83 N ASP A 178 9.530 1.243 2.231 1.00 0.00 N ATOM 84 CA ASP A 178 8.880 2.481 1.834 1.00 0.00 C ATOM 85 C ASP A 178 7.983 2.215 0.623 1.00 0.00 C ATOM 86 O ASP A 178 6.827 2.636 0.597 1.00 0.00 O ATOM 87 CB ASP A 178 9.908 3.541 1.437 1.00 0.00 C ATOM 88 CG ASP A 178 9.487 4.986 1.711 1.00 0.00 C ATOM 89 OD1 ASP A 178 9.071 5.247 2.861 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.590 5.796 0.765 1.00 0.00 O ATOM 0 H ASP A 178 10.507 1.165 1.950 1.00 0.00 H new ATOM 0 HA ASP A 178 8.299 2.843 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.837 3.342 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.123 3.437 0.373 1.00 0.00 H new ATOM 95 N CYS A 179 8.550 1.517 -0.350 1.00 0.00 N ATOM 96 CA CYS A 179 7.816 1.191 -1.561 1.00 0.00 C ATOM 97 C CYS A 179 6.648 0.276 -1.184 1.00 0.00 C ATOM 98 O CYS A 179 5.540 0.437 -1.692 1.00 0.00 O ATOM 99 CB CYS A 179 8.721 0.553 -2.617 1.00 0.00 C ATOM 100 SG CYS A 179 8.461 1.363 -4.237 1.00 0.00 S ATOM 0 H CYS A 179 9.508 1.168 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 179 7.430 2.105 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.765 0.647 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.507 -0.513 -2.696 1.00 0.00 H new ATOM 0 HG CYS A 179 9.236 0.815 -5.125 1.00 0.00 H new ATOM 106 N VAL A 180 6.938 -0.664 -0.296 1.00 0.00 N ATOM 107 CA VAL A 180 5.926 -1.603 0.156 1.00 0.00 C ATOM 108 C VAL A 180 4.656 -0.838 0.531 1.00 0.00 C ATOM 109 O VAL A 180 3.667 -0.873 -0.200 1.00 0.00 O ATOM 110 CB VAL A 180 6.474 -2.451 1.306 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.395 -2.713 2.357 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.066 -3.763 0.787 1.00 0.00 C ATOM 0 H VAL A 180 7.859 -0.795 0.122 1.00 0.00 H new ATOM 0 HA VAL A 180 5.664 -2.295 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 180 7.276 -1.889 1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.811 -3.318 3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.042 -1.764 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.561 -3.244 1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.448 -4.346 1.625 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.293 -4.332 0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.880 -3.546 0.095 1.00 0.00 H new ATOM 122 N ASN A 181 4.724 -0.163 1.669 1.00 0.00 N ATOM 123 CA ASN A 181 3.591 0.610 2.150 1.00 0.00 C ATOM 124 C ASN A 181 3.071 1.501 1.020 1.00 0.00 C ATOM 125 O ASN A 181 1.866 1.569 0.782 1.00 0.00 O ATOM 126 CB ASN A 181 3.997 1.513 3.316 1.00 0.00 C ATOM 127 CG ASN A 181 2.859 1.642 4.331 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.658 1.793 3.782 1.00 0.00 O flip ATOM 129 ND2 ASN A 181 3.059 1.605 5.534 1.00 0.00 N flip ATOM 0 H ASN A 181 5.546 -0.135 2.272 1.00 0.00 H new ATOM 0 HA ASN A 181 2.823 -0.088 2.484 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.881 1.105 3.806 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.267 2.500 2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 181 4.008 1.487 5.890 1.00 0.00 H new ATOM 0 HD22 ASN A 181 2.278 1.692 6.184 1.00 0.00 H new ATOM 136 N ILE A 182 4.006 2.162 0.353 1.00 0.00 N ATOM 137 CA ILE A 182 3.657 3.046 -0.746 1.00 0.00 C ATOM 138 C ILE A 182 2.780 2.289 -1.745 1.00 0.00 C ATOM 139 O ILE A 182 1.950 2.887 -2.427 1.00 0.00 O ATOM 140 CB ILE A 182 4.917 3.651 -1.368 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.556 4.675 -0.427 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.618 4.247 -2.745 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.038 4.867 -0.752 1.00 0.00 C ATOM 0 H ILE A 182 5.005 2.103 0.553 1.00 0.00 H new ATOM 0 HA ILE A 182 3.071 3.891 -0.384 1.00 0.00 H new ATOM 0 HB ILE A 182 5.643 2.851 -1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.035 5.628 -0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.446 4.344 0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.531 4.670 -3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.243 3.466 -3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.867 5.031 -2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.468 5.599 -0.069 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.561 3.917 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.143 5.222 -1.777 1.00 0.00 H new ATOM 155 N THR A 183 2.997 0.983 -1.802 1.00 0.00 N ATOM 156 CA THR A 183 2.237 0.138 -2.707 1.00 0.00 C ATOM 157 C THR A 183 0.955 -0.352 -2.031 1.00 0.00 C ATOM 158 O THR A 183 -0.082 -0.485 -2.679 1.00 0.00 O ATOM 159 CB THR A 183 3.150 -1.000 -3.172 1.00 0.00 C ATOM 160 OG1 THR A 183 2.884 -1.112 -4.566 1.00 0.00 O ATOM 161 CG2 THR A 183 2.733 -2.357 -2.601 1.00 0.00 C ATOM 0 H THR A 183 3.688 0.490 -1.236 1.00 0.00 H new ATOM 0 HA THR A 183 1.912 0.694 -3.586 1.00 0.00 H new ATOM 0 HB THR A 183 4.177 -0.784 -2.878 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.436 -1.826 -4.948 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.413 -3.128 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.771 -2.321 -1.512 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.718 -2.590 -2.921 1.00 0.00 H new ATOM 169 N ILE A 184 1.067 -0.605 -0.735 1.00 0.00 N ATOM 170 CA ILE A 184 -0.070 -1.076 0.037 1.00 0.00 C ATOM 171 C ILE A 184 -1.006 0.099 0.326 1.00 0.00 C ATOM 172 O ILE A 184 -2.133 -0.097 0.780 1.00 0.00 O ATOM 173 CB ILE A 184 0.401 -1.810 1.293 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.532 -2.975 1.631 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.559 -0.842 2.468 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.247 -4.145 2.234 1.00 0.00 C ATOM 0 H ILE A 184 1.928 -0.493 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.642 -1.807 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 184 1.385 -2.234 1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.296 -2.642 2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.050 -3.304 0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.895 -1.390 3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.294 -0.078 2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.399 -0.367 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.440 -4.959 2.465 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.994 -4.492 1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.743 -3.819 3.148 1.00 0.00 H new ATOM 188 N LYS A 185 -0.506 1.295 0.053 1.00 0.00 N ATOM 189 CA LYS A 185 -1.283 2.501 0.279 1.00 0.00 C ATOM 190 C LYS A 185 -2.751 2.227 -0.053 1.00 0.00 C ATOM 191 O LYS A 185 -3.611 2.285 0.824 1.00 0.00 O ATOM 192 CB LYS A 185 -0.685 3.676 -0.499 1.00 0.00 C ATOM 193 CG LYS A 185 -1.149 5.012 0.086 1.00 0.00 C ATOM 194 CD LYS A 185 -0.011 5.704 0.841 1.00 0.00 C ATOM 195 CE LYS A 185 -0.057 7.218 0.633 1.00 0.00 C ATOM 196 NZ LYS A 185 1.295 7.741 0.329 1.00 0.00 N ATOM 0 H LYS A 185 0.429 1.454 -0.323 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.243 2.790 1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.403 3.620 -0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.980 3.611 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.506 5.660 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.989 4.846 0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.084 5.477 1.905 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.948 5.315 0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.738 7.458 -0.183 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.448 7.702 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.246 8.771 0.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.936 7.528 1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.654 7.292 -0.538 1.00 0.00 H new