USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 145 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 173 ASN :FLIP amide:sc= -1.74 F(o=-14!,f=-9.7) USER MOD Set 1.2: A 177 HIS :FLIP no HD1:sc= -2.88 F(o=-11!,f=-9.7) USER MOD Set 1.3: A 187 HIS : no HD1:sc= -5.1 K(o=-9.7,f=-12!) USER MOD Set 2.1: A 174 ASN : amide:sc= -12.3! C(o=-18!,f=-22!) USER MOD Set 2.2: A 188 THR OG1 : rot 20:sc= -5.56! USER MOD Single : A 178 ASN : amide:sc= -0.278 K(o=-0.28,f=-3.9!) USER MOD Single : A 179 CYS SG : rot -8:sc= 0.0955 USER MOD Single : A 181 ASN : amide:sc= -1.03 K(o=-1,f=-3.4) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -119:sc= 0.148 (180deg=-2.47!) USER MOD Single : A 186 GLN :FLIP amide:sc= -2.93! C(o=-3.6!,f=-2.9!) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 2.601 -7.674 3.530 1.00 0.00 N ATOM 2 CA ASN A 173 1.660 -6.717 2.971 1.00 0.00 C ATOM 3 C ASN A 173 1.731 -6.771 1.443 1.00 0.00 C ATOM 4 O ASN A 173 2.444 -7.601 0.880 1.00 0.00 O ATOM 5 CB ASN A 173 2.000 -5.291 3.408 1.00 0.00 C ATOM 6 CG ASN A 173 2.210 -5.218 4.922 1.00 0.00 C ATOM 7 OD1 ASN A 173 1.242 -4.579 5.573 1.00 0.00 O flip ATOM 8 ND2 ASN A 173 3.188 -5.708 5.464 1.00 0.00 N flip ATOM 0 HA ASN A 173 0.663 -6.977 3.328 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.901 -4.955 2.895 1.00 0.00 H new ATOM 0 HB3 ASN A 173 1.196 -4.616 3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 173 3.895 -6.186 4.905 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.298 -5.640 6.476 1.00 0.00 H new ATOM 15 N ASN A 174 0.982 -5.876 0.816 1.00 0.00 N ATOM 16 CA ASN A 174 0.949 -5.813 -0.635 1.00 0.00 C ATOM 17 C ASN A 174 0.104 -6.969 -1.174 1.00 0.00 C ATOM 18 O ASN A 174 -0.865 -6.748 -1.899 1.00 0.00 O ATOM 19 CB ASN A 174 2.356 -5.943 -1.224 1.00 0.00 C ATOM 20 CG ASN A 174 2.406 -5.399 -2.653 1.00 0.00 C ATOM 21 OD1 ASN A 174 1.485 -4.759 -3.133 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.529 -5.688 -3.303 1.00 0.00 N ATOM 0 H ASN A 174 0.393 -5.189 1.286 1.00 0.00 H new ATOM 0 HA ASN A 174 0.525 -4.850 -0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.067 -5.401 -0.600 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.661 -6.990 -1.219 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.659 -5.369 -4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.261 -6.228 -2.842 1.00 0.00 H new ATOM 29 N PHE A 175 0.501 -8.175 -0.799 1.00 0.00 N ATOM 30 CA PHE A 175 -0.209 -9.366 -1.236 1.00 0.00 C ATOM 31 C PHE A 175 -1.548 -9.503 -0.508 1.00 0.00 C ATOM 32 O PHE A 175 -2.584 -9.084 -1.023 1.00 0.00 O ATOM 33 CB PHE A 175 0.673 -10.566 -0.885 1.00 0.00 C ATOM 34 CG PHE A 175 1.513 -11.084 -2.056 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.941 -11.868 -3.008 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.830 -10.758 -2.142 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.720 -12.349 -4.094 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.609 -11.239 -3.229 1.00 0.00 C ATOM 39 CZ PHE A 175 3.037 -12.023 -4.182 1.00 0.00 C ATOM 0 H PHE A 175 1.305 -8.354 -0.197 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.411 -9.308 -2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.339 -10.288 -0.068 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.040 -11.375 -0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.106 -12.125 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 175 3.283 -10.135 -1.386 1.00 0.00 H new ATOM 0 HE1 PHE A 175 1.266 -12.973 -4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.656 -10.982 -3.298 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.629 -12.387 -5.009 1.00 0.00 H new ATOM 49 N VAL A 176 -1.484 -10.093 0.676 1.00 0.00 N ATOM 50 CA VAL A 176 -2.679 -10.292 1.479 1.00 0.00 C ATOM 51 C VAL A 176 -3.297 -8.932 1.810 1.00 0.00 C ATOM 52 O VAL A 176 -4.498 -8.733 1.635 1.00 0.00 O ATOM 53 CB VAL A 176 -2.341 -11.114 2.725 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.574 -11.293 3.614 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.741 -12.468 2.342 1.00 0.00 C ATOM 0 H VAL A 176 -0.623 -10.440 1.099 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.423 -10.861 0.922 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.592 -10.565 3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.307 -11.880 4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.941 -10.316 3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.354 -11.810 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.510 -13.032 3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.457 -13.026 1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.828 -12.312 1.768 1.00 0.00 H new ATOM 65 N HIS A 177 -2.449 -8.030 2.282 1.00 0.00 N ATOM 66 CA HIS A 177 -2.897 -6.695 2.639 1.00 0.00 C ATOM 67 C HIS A 177 -3.698 -6.096 1.482 1.00 0.00 C ATOM 68 O HIS A 177 -4.503 -5.189 1.683 1.00 0.00 O ATOM 69 CB HIS A 177 -1.714 -5.819 3.056 1.00 0.00 C ATOM 70 CG HIS A 177 -1.356 -5.927 4.519 1.00 0.00 C ATOM 71 ND1 HIS A 177 -0.745 -6.927 5.216 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -1.630 -4.924 5.434 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -0.650 -6.556 6.487 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -1.198 -5.314 6.623 1.00 0.00 N flip ATOM 0 H HIS A 177 -1.453 -8.198 2.426 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.558 -6.749 3.504 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -0.844 -6.092 2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.946 -4.779 2.825 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.114 -3.984 5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.211 -7.141 7.282 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.263 -4.779 7.489 1.00 0.00 H new ATOM 83 N ASN A 178 -3.451 -6.630 0.294 1.00 0.00 N ATOM 84 CA ASN A 178 -4.140 -6.160 -0.896 1.00 0.00 C ATOM 85 C ASN A 178 -5.629 -5.999 -0.587 1.00 0.00 C ATOM 86 O ASN A 178 -6.207 -4.941 -0.832 1.00 0.00 O ATOM 87 CB ASN A 178 -4.001 -7.161 -2.044 1.00 0.00 C ATOM 88 CG ASN A 178 -4.722 -6.661 -3.298 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.004 -5.485 -3.455 1.00 0.00 O ATOM 90 ND2 ASN A 178 -5.004 -7.618 -4.177 1.00 0.00 N ATOM 0 H ASN A 178 -2.783 -7.384 0.131 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.695 -5.210 -1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.946 -7.321 -2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.413 -8.124 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -5.485 -7.387 -5.046 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -4.739 -8.584 -3.982 1.00 0.00 H new ATOM 97 N CYS A 179 -6.209 -7.064 -0.053 1.00 0.00 N ATOM 98 CA CYS A 179 -7.621 -7.053 0.292 1.00 0.00 C ATOM 99 C CYS A 179 -7.936 -5.728 0.986 1.00 0.00 C ATOM 100 O CYS A 179 -9.000 -5.148 0.771 1.00 0.00 O ATOM 101 CB CYS A 179 -8.000 -8.256 1.159 1.00 0.00 C ATOM 102 SG CYS A 179 -9.735 -8.102 1.718 1.00 0.00 S ATOM 0 H CYS A 179 -5.727 -7.940 0.149 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.220 -7.138 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.872 -9.178 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.336 -8.317 2.021 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.193 -6.929 1.394 1.00 0.00 H new ATOM 108 N VAL A 180 -6.993 -5.287 1.806 1.00 0.00 N ATOM 109 CA VAL A 180 -7.157 -4.040 2.532 1.00 0.00 C ATOM 110 C VAL A 180 -6.842 -2.866 1.602 1.00 0.00 C ATOM 111 O VAL A 180 -7.492 -1.825 1.669 1.00 0.00 O ATOM 112 CB VAL A 180 -6.290 -4.051 3.794 1.00 0.00 C ATOM 113 CG1 VAL A 180 -6.400 -2.724 4.547 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.657 -5.229 4.699 1.00 0.00 C ATOM 0 H VAL A 180 -6.113 -5.771 1.983 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.189 -3.925 2.863 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.251 -4.175 3.487 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -5.774 -2.759 5.439 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -6.067 -1.911 3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -7.437 -2.555 4.837 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -6.027 -5.215 5.588 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.703 -5.149 4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.502 -6.164 4.160 1.00 0.00 H new ATOM 124 N ASN A 181 -5.844 -3.074 0.757 1.00 0.00 N ATOM 125 CA ASN A 181 -5.435 -2.047 -0.187 1.00 0.00 C ATOM 126 C ASN A 181 -6.666 -1.528 -0.933 1.00 0.00 C ATOM 127 O ASN A 181 -6.861 -0.319 -1.047 1.00 0.00 O ATOM 128 CB ASN A 181 -4.456 -2.606 -1.220 1.00 0.00 C ATOM 129 CG ASN A 181 -3.906 -1.492 -2.114 1.00 0.00 C ATOM 130 OD1 ASN A 181 -4.173 -0.318 -1.920 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.126 -1.926 -3.100 1.00 0.00 N ATOM 0 H ASN A 181 -5.306 -3.939 0.706 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.949 -1.248 0.373 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.633 -3.109 -0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.957 -3.355 -1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.710 -1.261 -3.752 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.944 -2.924 -3.205 1.00 0.00 H new ATOM 138 N ILE A 182 -7.462 -2.467 -1.422 1.00 0.00 N ATOM 139 CA ILE A 182 -8.667 -2.119 -2.154 1.00 0.00 C ATOM 140 C ILE A 182 -9.351 -0.933 -1.470 1.00 0.00 C ATOM 141 O ILE A 182 -10.015 -0.132 -2.126 1.00 0.00 O ATOM 142 CB ILE A 182 -9.572 -3.343 -2.311 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.028 -4.293 -3.379 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.016 -2.925 -2.596 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.891 -5.153 -2.822 1.00 0.00 C ATOM 0 H ILE A 182 -7.296 -3.469 -1.325 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.418 -1.803 -3.167 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.576 -3.888 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.830 -4.936 -3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.669 -3.718 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.638 -3.814 -2.703 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.389 -2.319 -1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.051 -2.344 -3.518 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.523 -5.819 -3.602 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.080 -4.509 -2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.259 -5.745 -1.984 1.00 0.00 H new ATOM 157 N THR A 183 -9.165 -0.859 -0.160 1.00 0.00 N ATOM 158 CA THR A 183 -9.754 0.215 0.621 1.00 0.00 C ATOM 159 C THR A 183 -8.761 1.368 0.778 1.00 0.00 C ATOM 160 O THR A 183 -9.144 2.535 0.717 1.00 0.00 O ATOM 161 CB THR A 183 -10.220 -0.372 1.954 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.489 -0.947 1.656 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.536 0.710 2.990 1.00 0.00 C ATOM 0 H THR A 183 -8.614 -1.526 0.380 1.00 0.00 H new ATOM 0 HA THR A 183 -10.621 0.642 0.116 1.00 0.00 H new ATOM 0 HB THR A 183 -9.452 -1.038 2.346 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.863 -1.352 2.466 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.862 0.241 3.918 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.642 1.305 3.179 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.329 1.356 2.612 1.00 0.00 H new ATOM 171 N ILE A 184 -7.503 1.001 0.975 1.00 0.00 N ATOM 172 CA ILE A 184 -6.452 1.990 1.141 1.00 0.00 C ATOM 173 C ILE A 184 -6.320 2.808 -0.145 1.00 0.00 C ATOM 174 O ILE A 184 -6.050 4.007 -0.097 1.00 0.00 O ATOM 175 CB ILE A 184 -5.149 1.319 1.579 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.379 0.412 2.790 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.057 2.358 1.839 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.998 1.194 3.950 1.00 0.00 C ATOM 0 H ILE A 184 -7.188 0.032 1.023 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.708 2.688 1.938 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.801 0.685 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -6.035 -0.413 2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -4.432 -0.026 3.106 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.142 1.854 2.149 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.869 2.924 0.927 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.382 3.038 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -6.151 0.527 4.798 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.329 2.003 4.242 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.956 1.610 3.638 1.00 0.00 H new ATOM 190 N LYS A 185 -6.517 2.127 -1.265 1.00 0.00 N ATOM 191 CA LYS A 185 -6.422 2.776 -2.561 1.00 0.00 C ATOM 192 C LYS A 185 -4.970 2.740 -3.042 1.00 0.00 C ATOM 193 O LYS A 185 -4.693 2.305 -4.159 1.00 0.00 O ATOM 194 CB LYS A 185 -7.015 4.186 -2.499 1.00 0.00 C ATOM 195 CG LYS A 185 -7.861 4.481 -3.739 1.00 0.00 C ATOM 196 CD LYS A 185 -7.149 4.019 -5.012 1.00 0.00 C ATOM 197 CE LYS A 185 -7.721 2.690 -5.508 1.00 0.00 C ATOM 198 NZ LYS A 185 -6.664 1.654 -5.552 1.00 0.00 N ATOM 0 H LYS A 185 -6.742 1.133 -1.301 1.00 0.00 H new ATOM 0 HA LYS A 185 -7.015 2.237 -3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.628 4.287 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.212 4.919 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -8.824 3.978 -3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.064 5.550 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.255 4.777 -5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.082 3.910 -4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.528 2.367 -4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -8.152 2.821 -6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.549 1.317 -6.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.767 2.059 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.933 0.857 -4.940 1.00 0.00 H new ATOM 212 N GLN A 186 -4.082 3.202 -2.175 1.00 0.00 N ATOM 213 CA GLN A 186 -2.666 3.228 -2.496 1.00 0.00 C ATOM 214 C GLN A 186 -1.847 2.656 -1.337 1.00 0.00 C ATOM 215 O GLN A 186 -1.329 3.404 -0.509 1.00 0.00 O ATOM 216 CB GLN A 186 -2.208 4.646 -2.844 1.00 0.00 C ATOM 217 CG GLN A 186 -2.449 5.602 -1.673 1.00 0.00 C ATOM 218 CD GLN A 186 -1.135 5.955 -0.973 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.150 5.749 0.341 1.00 0.00 O flip ATOM 220 NE2 GLN A 186 -0.171 6.384 -1.585 1.00 0.00 N flip ATOM 0 H GLN A 186 -4.316 3.562 -1.250 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.502 2.603 -3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -1.148 4.638 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.745 5.000 -3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.928 6.512 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.133 5.143 -0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -0.227 6.519 -2.595 1.00 0.00 H new ATOM 0 HE22 GLN A 186 0.691 6.608 -1.087 1.00 0.00 H new ATOM 229 N HIS A 187 -1.757 1.335 -1.313 1.00 0.00 N ATOM 230 CA HIS A 187 -1.011 0.654 -0.269 1.00 0.00 C ATOM 231 C HIS A 187 0.445 0.478 -0.709 1.00 0.00 C ATOM 232 O HIS A 187 1.191 1.452 -0.798 1.00 0.00 O ATOM 233 CB HIS A 187 -1.681 -0.671 0.102 1.00 0.00 C ATOM 234 CG HIS A 187 -0.989 -1.418 1.217 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.198 -0.988 1.784 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.329 -2.570 1.864 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.548 -1.850 2.728 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.400 -2.829 2.775 1.00 0.00 N ATOM 0 H HIS A 187 -2.189 0.717 -2.000 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.010 1.261 0.636 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.712 -0.475 0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.716 -1.308 -0.781 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.206 -3.169 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.429 -1.788 3.350 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.396 -3.629 3.407 1.00 0.00 H new ATOM 247 N THR A 188 0.804 -0.769 -0.972 1.00 0.00 N ATOM 248 CA THR A 188 2.156 -1.084 -1.399 1.00 0.00 C ATOM 249 C THR A 188 2.685 0.002 -2.339 1.00 0.00 C ATOM 250 O THR A 188 3.889 0.246 -2.395 1.00 0.00 O ATOM 251 CB THR A 188 2.139 -2.478 -2.031 1.00 0.00 C ATOM 252 OG1 THR A 188 2.146 -3.364 -0.915 1.00 0.00 O ATOM 253 CG2 THR A 188 3.439 -2.800 -2.771 1.00 0.00 C ATOM 0 H THR A 188 0.182 -1.574 -0.898 1.00 0.00 H new ATOM 0 HA THR A 188 2.844 -1.102 -0.554 1.00 0.00 H new ATOM 0 HB THR A 188 1.299 -2.554 -2.722 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.844 -2.885 -0.115 1.00 0.00 H new ATOM 0 HG21 THR A 188 3.375 -3.800 -3.201 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.594 -2.072 -3.567 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.275 -2.758 -2.073 1.00 0.00 H new ATOM 261 N VAL A 189 1.758 0.625 -3.052 1.00 0.00 N ATOM 262 CA VAL A 189 2.116 1.679 -3.986 1.00 0.00 C ATOM 263 C VAL A 189 3.275 2.495 -3.408 1.00 0.00 C ATOM 264 O VAL A 189 4.277 2.722 -4.084 1.00 0.00 O ATOM 265 CB VAL A 189 0.887 2.533 -4.308 1.00 0.00 C ATOM 266 CG1 VAL A 189 1.262 3.722 -5.193 1.00 0.00 C ATOM 267 CG2 VAL A 189 -0.211 1.689 -4.959 1.00 0.00 C ATOM 0 H VAL A 189 0.760 0.420 -3.002 1.00 0.00 H new ATOM 0 HA VAL A 189 2.456 1.253 -4.930 1.00 0.00 H new ATOM 0 HB VAL A 189 0.496 2.925 -3.369 1.00 0.00 H new ATOM 0 HG11 VAL A 189 0.371 4.312 -5.407 1.00 0.00 H new ATOM 0 HG12 VAL A 189 1.993 4.344 -4.677 1.00 0.00 H new ATOM 0 HG13 VAL A 189 1.690 3.359 -6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -1.073 2.319 -5.178 1.00 0.00 H new ATOM 0 HG22 VAL A 189 0.165 1.254 -5.885 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -0.508 0.891 -4.278 1.00 0.00 H new ATOM 277 N THR A 190 3.100 2.913 -2.164 1.00 0.00 N ATOM 278 CA THR A 190 4.118 3.697 -1.487 1.00 0.00 C ATOM 279 C THR A 190 5.503 3.091 -1.722 1.00 0.00 C ATOM 280 O THR A 190 6.242 3.543 -2.596 1.00 0.00 O ATOM 281 CB THR A 190 3.739 3.790 -0.008 1.00 0.00 C ATOM 282 OG1 THR A 190 4.990 3.925 0.663 1.00 0.00 O ATOM 283 CG2 THR A 190 3.165 2.479 0.533 1.00 0.00 C ATOM 0 H THR A 190 2.267 2.723 -1.606 1.00 0.00 H new ATOM 0 HA THR A 190 4.168 4.709 -1.889 1.00 0.00 H new ATOM 0 HB THR A 190 3.011 4.589 0.131 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.838 3.994 1.629 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.913 2.600 1.587 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.268 2.216 -0.027 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.905 1.686 0.426 1.00 0.00 H new