USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0105 X(o=-0.01,f=0) 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 12.699 -0.549 -0.013 1.00 0.00 N ATOM 50 CA VAL A 176 11.621 -1.509 -0.179 1.00 0.00 C ATOM 51 C VAL A 176 10.517 -1.209 0.837 1.00 0.00 C ATOM 52 O VAL A 176 9.359 -1.025 0.463 1.00 0.00 O ATOM 53 CB VAL A 176 12.167 -2.934 -0.065 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.094 -3.892 0.457 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.727 -3.415 -1.403 1.00 0.00 C ATOM 0 HA VAL A 176 11.182 -1.422 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 176 12.985 -2.923 0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.508 -4.898 0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.763 -3.565 1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.246 -3.897 -0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.108 -4.430 -1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.937 -3.403 -2.154 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.536 -2.755 -1.717 1.00 0.00 H new ATOM 65 N HIS A 177 10.913 -1.169 2.101 1.00 0.00 N ATOM 66 CA HIS A 177 9.971 -0.894 3.172 1.00 0.00 C ATOM 67 C HIS A 177 9.105 0.310 2.797 1.00 0.00 C ATOM 68 O HIS A 177 7.930 0.370 3.158 1.00 0.00 O ATOM 69 CB HIS A 177 10.702 -0.707 4.503 1.00 0.00 C ATOM 70 CG HIS A 177 9.831 -0.923 5.718 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.996 0.056 6.225 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.675 -2.015 6.519 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.369 -0.435 7.284 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.793 -1.719 7.465 1.00 0.00 N ATOM 0 H HIS A 177 11.874 -1.323 2.407 1.00 0.00 H new ATOM 0 HA HIS A 177 9.307 -1.748 3.305 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.543 -1.399 4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.116 0.301 4.540 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.183 -2.961 6.403 1.00 0.00 H new ATOM 0 HE1 HIS A 177 7.649 0.089 7.896 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.483 -2.348 8.206 1.00 0.00 H new ATOM 83 N ASP A 178 9.717 1.239 2.079 1.00 0.00 N ATOM 84 CA ASP A 178 9.017 2.437 1.651 1.00 0.00 C ATOM 85 C ASP A 178 8.049 2.082 0.521 1.00 0.00 C ATOM 86 O ASP A 178 6.918 2.565 0.493 1.00 0.00 O ATOM 87 CB ASP A 178 9.994 3.488 1.122 1.00 0.00 C ATOM 88 CG ASP A 178 9.557 4.941 1.325 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.530 5.314 0.718 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.259 5.644 2.083 1.00 0.00 O ATOM 0 H ASP A 178 10.692 1.186 1.782 1.00 0.00 H new ATOM 0 HA ASP A 178 8.485 2.840 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.958 3.343 1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.147 3.316 0.056 1.00 0.00 H new ATOM 95 N CYS A 179 8.528 1.240 -0.383 1.00 0.00 N ATOM 96 CA CYS A 179 7.719 0.813 -1.511 1.00 0.00 C ATOM 97 C CYS A 179 6.524 0.021 -0.975 1.00 0.00 C ATOM 98 O CYS A 179 5.399 0.196 -1.440 1.00 0.00 O ATOM 99 CB CYS A 179 8.535 0.001 -2.518 1.00 0.00 C ATOM 100 SG CYS A 179 8.227 0.615 -4.215 1.00 0.00 S ATOM 0 H CYS A 179 9.467 0.842 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 179 7.360 1.687 -2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.597 0.076 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.267 -1.053 -2.450 1.00 0.00 H new ATOM 0 HG CYS A 179 8.927 -0.080 -5.062 1.00 0.00 H new ATOM 106 N VAL A 180 6.810 -0.834 -0.004 1.00 0.00 N ATOM 107 CA VAL A 180 5.774 -1.653 0.601 1.00 0.00 C ATOM 108 C VAL A 180 4.572 -0.773 0.950 1.00 0.00 C ATOM 109 O VAL A 180 3.545 -0.823 0.276 1.00 0.00 O ATOM 110 CB VAL A 180 6.338 -2.402 1.811 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.304 -2.488 2.934 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.831 -3.795 1.412 1.00 0.00 C ATOM 0 H VAL A 180 7.745 -0.977 0.379 1.00 0.00 H new ATOM 0 HA VAL A 180 5.428 -2.411 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 180 7.192 -1.838 2.185 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.731 -3.025 3.781 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.022 -1.483 3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.421 -3.018 2.576 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.227 -4.306 2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.002 -4.370 1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.616 -3.702 0.662 1.00 0.00 H new ATOM 122 N ASN A 181 4.742 0.012 2.004 1.00 0.00 N ATOM 123 CA ASN A 181 3.685 0.903 2.452 1.00 0.00 C ATOM 124 C ASN A 181 3.157 1.702 1.258 1.00 0.00 C ATOM 125 O ASN A 181 1.947 1.821 1.071 1.00 0.00 O ATOM 126 CB ASN A 181 4.204 1.897 3.493 1.00 0.00 C ATOM 127 CG ASN A 181 3.122 2.224 4.525 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.137 2.885 4.241 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.361 1.726 5.735 1.00 0.00 N ATOM 0 H ASN A 181 5.596 0.049 2.561 1.00 0.00 H new ATOM 0 HA ASN A 181 2.898 0.294 2.897 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.077 1.480 3.995 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.528 2.812 2.998 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.699 1.889 6.494 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.206 1.181 5.904 1.00 0.00 H new ATOM 136 N ILE A 182 4.092 2.230 0.481 1.00 0.00 N ATOM 137 CA ILE A 182 3.737 3.014 -0.690 1.00 0.00 C ATOM 138 C ILE A 182 2.763 2.215 -1.557 1.00 0.00 C ATOM 139 O ILE A 182 1.925 2.793 -2.250 1.00 0.00 O ATOM 140 CB ILE A 182 4.995 3.465 -1.434 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.726 4.564 -0.661 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.662 3.895 -2.864 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.178 5.946 -1.022 1.00 0.00 C ATOM 0 H ILE A 182 5.095 2.130 0.640 1.00 0.00 H new ATOM 0 HA ILE A 182 3.224 3.929 -0.395 1.00 0.00 H new ATOM 0 HB ILE A 182 5.673 2.615 -1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.617 4.394 0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.792 4.522 -0.883 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.574 4.211 -3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.220 3.057 -3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.955 4.724 -2.839 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.715 6.709 -0.458 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.311 6.123 -2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 182 4.117 5.992 -0.776 1.00 0.00 H new ATOM 155 N THR A 183 2.904 0.900 -1.492 1.00 0.00 N ATOM 156 CA THR A 183 2.046 0.015 -2.264 1.00 0.00 C ATOM 157 C THR A 183 0.761 -0.288 -1.492 1.00 0.00 C ATOM 158 O THR A 183 -0.317 -0.366 -2.079 1.00 0.00 O ATOM 159 CB THR A 183 2.853 -1.236 -2.617 1.00 0.00 C ATOM 160 OG1 THR A 183 2.502 -1.504 -3.972 1.00 0.00 O ATOM 161 CG2 THR A 183 2.375 -2.474 -1.856 1.00 0.00 C ATOM 0 H THR A 183 3.599 0.425 -0.917 1.00 0.00 H new ATOM 0 HA THR A 183 1.726 0.485 -3.194 1.00 0.00 H new ATOM 0 HB THR A 183 3.907 -1.062 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 183 2.982 -2.300 -4.283 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.981 -3.334 -2.143 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.473 -2.303 -0.784 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.330 -2.669 -2.098 1.00 0.00 H new ATOM 169 N ILE A 184 0.917 -0.449 -0.186 1.00 0.00 N ATOM 170 CA ILE A 184 -0.218 -0.742 0.673 1.00 0.00 C ATOM 171 C ILE A 184 -1.069 0.519 0.834 1.00 0.00 C ATOM 172 O ILE A 184 -2.209 0.449 1.291 1.00 0.00 O ATOM 173 CB ILE A 184 0.254 -1.338 2.001 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.727 -2.398 2.505 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.498 -0.242 3.039 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.039 -3.367 3.470 1.00 0.00 C ATOM 0 H ILE A 184 1.812 -0.382 0.298 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.854 -1.501 0.217 1.00 0.00 H new ATOM 0 HB ILE A 184 1.208 -1.837 1.831 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.565 -1.914 3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.137 -2.951 1.660 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.833 -0.693 3.973 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.263 0.443 2.672 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.427 0.307 3.213 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.758 -4.110 3.814 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.783 -3.867 2.959 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.348 -2.814 4.326 1.00 0.00 H new ATOM 188 N LYS A 185 -0.482 1.644 0.449 1.00 0.00 N ATOM 189 CA LYS A 185 -1.173 2.918 0.545 1.00 0.00 C ATOM 190 C LYS A 185 -2.650 2.721 0.197 1.00 0.00 C ATOM 191 O LYS A 185 -3.522 2.919 1.041 1.00 0.00 O ATOM 192 CB LYS A 185 -0.473 3.972 -0.317 1.00 0.00 C ATOM 193 CG LYS A 185 -0.850 5.385 0.134 1.00 0.00 C ATOM 194 CD LYS A 185 -0.015 5.817 1.342 1.00 0.00 C ATOM 195 CE LYS A 185 -0.789 6.801 2.220 1.00 0.00 C ATOM 196 NZ LYS A 185 0.100 7.389 3.247 1.00 0.00 N ATOM 0 H LYS A 185 0.464 1.699 0.070 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.134 3.297 1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.607 3.841 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.749 3.834 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.697 6.085 -0.687 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.909 5.419 0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.262 4.941 1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.912 6.279 1.001 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.214 7.592 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.623 6.290 2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -0.441 8.055 3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.485 6.632 3.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.881 7.894 2.782 1.00 0.00 H new