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=-0.16) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -1.82 K(o=-1.8,f=-0.14) 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 12.830 0.386 0.317 1.00 0.00 N ATOM 50 CA VAL A 176 11.769 -0.511 -0.108 1.00 0.00 C ATOM 51 C VAL A 176 10.602 -0.417 0.878 1.00 0.00 C ATOM 52 O VAL A 176 9.442 -0.399 0.471 1.00 0.00 O ATOM 53 CB VAL A 176 12.314 -1.934 -0.253 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.216 -2.970 -0.004 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.957 -2.136 -1.627 1.00 0.00 C ATOM 0 HA VAL A 176 11.392 -0.219 -1.088 1.00 0.00 H new ATOM 0 HB VAL A 176 13.086 -2.076 0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.630 -3.972 -0.113 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.823 -2.848 1.005 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.412 -2.829 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.336 -3.155 -1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.213 -1.965 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.780 -1.432 -1.751 1.00 0.00 H new ATOM 65 N HIS A 177 10.950 -0.359 2.156 1.00 0.00 N ATOM 66 CA HIS A 177 9.947 -0.267 3.202 1.00 0.00 C ATOM 67 C HIS A 177 8.925 0.812 2.838 1.00 0.00 C ATOM 68 O HIS A 177 7.739 0.673 3.134 1.00 0.00 O ATOM 69 CB HIS A 177 10.602 -0.029 4.564 1.00 0.00 C ATOM 70 CG HIS A 177 9.639 -0.079 5.725 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.872 1.008 6.110 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.326 -1.094 6.581 1.00 0.00 C ATOM 73 CE1 HIS A 177 8.134 0.650 7.152 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.418 -0.652 7.442 1.00 0.00 N ATOM 0 H HIS A 177 11.914 -0.374 2.490 1.00 0.00 H new ATOM 0 HA HIS A 177 9.412 -1.213 3.283 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.379 -0.777 4.718 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.093 0.944 4.554 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.746 -2.089 6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 177 7.431 1.279 7.678 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.001 -1.197 8.197 1.00 0.00 H new ATOM 83 N ASP A 178 9.422 1.863 2.204 1.00 0.00 N ATOM 84 CA ASP A 178 8.567 2.965 1.797 1.00 0.00 C ATOM 85 C ASP A 178 7.717 2.532 0.599 1.00 0.00 C ATOM 86 O ASP A 178 6.534 2.857 0.523 1.00 0.00 O ATOM 87 CB ASP A 178 9.397 4.178 1.373 1.00 0.00 C ATOM 88 CG ASP A 178 8.735 5.535 1.626 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.080 5.658 2.684 1.00 0.00 O ATOM 90 OD2 ASP A 178 8.898 6.417 0.756 1.00 0.00 O ATOM 0 H ASP A 178 10.406 1.975 1.962 1.00 0.00 H new ATOM 0 HA ASP A 178 7.939 3.235 2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.349 4.151 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.621 4.092 0.310 1.00 0.00 H new ATOM 95 N CYS A 179 8.356 1.804 -0.305 1.00 0.00 N ATOM 96 CA CYS A 179 7.675 1.323 -1.494 1.00 0.00 C ATOM 97 C CYS A 179 6.596 0.328 -1.062 1.00 0.00 C ATOM 98 O CYS A 179 5.476 0.361 -1.568 1.00 0.00 O ATOM 99 CB CYS A 179 8.652 0.705 -2.496 1.00 0.00 C ATOM 100 SG CYS A 179 8.325 1.356 -4.175 1.00 0.00 S ATOM 0 H CYS A 179 9.338 1.536 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 179 7.208 2.161 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.677 0.931 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.551 -0.380 -2.492 1.00 0.00 H new ATOM 0 HG CYS A 179 9.162 0.826 -5.017 1.00 0.00 H new ATOM 106 N VAL A 180 6.973 -0.534 -0.129 1.00 0.00 N ATOM 107 CA VAL A 180 6.051 -1.538 0.379 1.00 0.00 C ATOM 108 C VAL A 180 4.721 -0.870 0.732 1.00 0.00 C ATOM 109 O VAL A 180 3.736 -1.022 0.012 1.00 0.00 O ATOM 110 CB VAL A 180 6.682 -2.276 1.562 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.635 -2.593 2.631 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.395 -3.548 1.097 1.00 0.00 C ATOM 0 H VAL A 180 7.903 -0.559 0.289 1.00 0.00 H new ATOM 0 HA VAL A 180 5.845 -2.289 -0.384 1.00 0.00 H new ATOM 0 HB VAL A 180 7.428 -1.619 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.109 -3.117 3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.193 -1.665 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.856 -3.223 2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.835 -4.054 1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.678 -4.211 0.614 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.181 -3.286 0.389 1.00 0.00 H new ATOM 122 N ASN A 181 4.736 -0.143 1.840 1.00 0.00 N ATOM 123 CA ASN A 181 3.542 0.548 2.297 1.00 0.00 C ATOM 124 C ASN A 181 2.943 1.345 1.137 1.00 0.00 C ATOM 125 O ASN A 181 1.735 1.309 0.912 1.00 0.00 O ATOM 126 CB ASN A 181 3.871 1.530 3.424 1.00 0.00 C ATOM 127 CG ASN A 181 2.732 1.597 4.443 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.940 1.639 5.644 1.00 0.00 O ATOM 129 ND2 ASN A 181 1.519 1.604 3.898 1.00 0.00 N ATOM 0 H ASN A 181 5.556 -0.018 2.434 1.00 0.00 H new ATOM 0 HA ASN A 181 2.840 -0.200 2.664 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.791 1.223 3.921 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.049 2.521 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 181 0.692 1.647 4.494 1.00 0.00 H new ATOM 0 HD22 ASN A 181 1.415 1.567 2.884 1.00 0.00 H new ATOM 136 N ILE A 182 3.817 2.046 0.430 1.00 0.00 N ATOM 137 CA ILE A 182 3.390 2.851 -0.703 1.00 0.00 C ATOM 138 C ILE A 182 2.565 1.984 -1.656 1.00 0.00 C ATOM 139 O ILE A 182 1.653 2.478 -2.318 1.00 0.00 O ATOM 140 CB ILE A 182 4.595 3.521 -1.368 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.073 4.723 -0.551 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.280 3.902 -2.816 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.500 5.116 -0.939 1.00 0.00 C ATOM 0 H ILE A 182 4.819 2.074 0.619 1.00 0.00 H new ATOM 0 HA ILE A 182 2.745 3.664 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 182 5.414 2.803 -1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.403 5.567 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.034 4.484 0.512 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.152 4.376 -3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.023 3.006 -3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.440 4.596 -2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 182 6.816 5.973 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.171 4.278 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.530 5.378 -1.997 1.00 0.00 H new ATOM 155 N THR A 183 2.914 0.707 -1.697 1.00 0.00 N ATOM 156 CA THR A 183 2.217 -0.233 -2.558 1.00 0.00 C ATOM 157 C THR A 183 0.966 -0.771 -1.859 1.00 0.00 C ATOM 158 O THR A 183 -0.075 -0.944 -2.489 1.00 0.00 O ATOM 159 CB THR A 183 3.206 -1.329 -2.962 1.00 0.00 C ATOM 160 OG1 THR A 183 2.977 -1.506 -4.357 1.00 0.00 O ATOM 161 CG2 THR A 183 2.855 -2.687 -2.351 1.00 0.00 C ATOM 0 H THR A 183 3.671 0.301 -1.147 1.00 0.00 H new ATOM 0 HA THR A 183 1.860 0.253 -3.466 1.00 0.00 H new ATOM 0 HB THR A 183 4.212 -1.042 -2.655 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.578 -2.199 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.587 -3.429 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.865 -2.610 -1.264 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.863 -2.991 -2.685 1.00 0.00 H new ATOM 169 N ILE A 184 1.110 -1.018 -0.565 1.00 0.00 N ATOM 170 CA ILE A 184 0.006 -1.531 0.226 1.00 0.00 C ATOM 171 C ILE A 184 -1.027 -0.422 0.432 1.00 0.00 C ATOM 172 O ILE A 184 -2.159 -0.690 0.833 1.00 0.00 O ATOM 173 CB ILE A 184 0.521 -2.143 1.531 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.289 -3.383 1.913 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.541 -1.103 2.653 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.600 -4.627 1.958 1.00 0.00 C ATOM 0 H ILE A 184 1.975 -0.872 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.497 -2.341 -0.302 1.00 0.00 H new ATOM 0 HB ILE A 184 1.550 -2.467 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.757 -3.231 2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.093 -3.532 1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.911 -1.563 3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.195 -0.277 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.468 -0.726 2.818 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.001 -5.494 2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.047 -4.791 0.977 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.389 -4.484 2.697 1.00 0.00 H new ATOM 188 N LYS A 185 -0.601 0.799 0.149 1.00 0.00 N ATOM 189 CA LYS A 185 -1.476 1.950 0.298 1.00 0.00 C ATOM 190 C LYS A 185 -2.892 1.569 -0.140 1.00 0.00 C ATOM 191 O LYS A 185 -3.819 1.576 0.669 1.00 0.00 O ATOM 192 CB LYS A 185 -0.906 3.157 -0.449 1.00 0.00 C ATOM 193 CG LYS A 185 -1.501 4.462 0.082 1.00 0.00 C ATOM 194 CD LYS A 185 -0.799 4.903 1.368 1.00 0.00 C ATOM 195 CE LYS A 185 -1.553 6.053 2.038 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.264 7.332 1.353 1.00 0.00 N ATOM 0 H LYS A 185 0.338 1.017 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.535 2.250 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.178 3.177 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -1.118 3.063 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.407 5.242 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.566 4.329 0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.729 4.060 2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.220 5.215 1.141 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.625 5.855 2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.265 6.122 3.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.784 8.102 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.243 7.527 1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -1.561 7.268 0.358 1.00 0.00 H new