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= -0.347 F(o=-9.8,f=-8.1) USER MOD Set 1.2: A 177 HIS :FLIP no HD1:sc= -1.53 F(o=-8.8!,f=-8.1) USER MOD Set 1.3: A 187 HIS : no HE2:sc= -6.17! C(o=-8.1!,f=-11!) USER MOD Single : A 174 ASN : amide:sc= -3.33 K(o=-3.3,f=-5.4!) USER MOD Single : A 178 ASN : amide:sc= -0.533 K(o=-0.53,f=-1.2) USER MOD Single : A 179 CYS SG : rot -14:sc= 0.0849 USER MOD Single : A 181 ASN : amide:sc= -3.22! C(o=-3.2!,f=-9.4!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -114:sc= -0.912 (180deg=-3.16!) USER MOD Single : A 186 GLN : amide:sc= -3.52! C(o=-3.5!,f=-4.8!) USER MOD Single : A 188 THR OG1 : rot -140:sc= -0.0584 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.823 -9.317 3.611 1.00 0.00 N ATOM 2 CA ASN A 173 1.464 -7.929 3.378 1.00 0.00 C ATOM 3 C ASN A 173 1.596 -7.615 1.886 1.00 0.00 C ATOM 4 O ASN A 173 2.353 -8.275 1.175 1.00 0.00 O ATOM 5 CB ASN A 173 2.394 -6.985 4.144 1.00 0.00 C ATOM 6 CG ASN A 173 2.490 -7.386 5.617 1.00 0.00 C ATOM 7 OD1 ASN A 173 1.563 -6.827 6.391 1.00 0.00 O flip ATOM 8 ND2 ASN A 173 3.347 -8.151 6.025 1.00 0.00 N flip ATOM 0 HA ASN A 173 0.439 -7.783 3.720 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.386 -7.002 3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.025 -5.962 4.065 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.029 -8.545 5.377 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.382 -8.397 7.014 1.00 0.00 H new ATOM 15 N ASN A 174 0.850 -6.609 1.457 1.00 0.00 N ATOM 16 CA ASN A 174 0.874 -6.200 0.063 1.00 0.00 C ATOM 17 C ASN A 174 -0.038 -7.120 -0.750 1.00 0.00 C ATOM 18 O ASN A 174 -0.916 -6.650 -1.470 1.00 0.00 O ATOM 19 CB ASN A 174 2.287 -6.302 -0.517 1.00 0.00 C ATOM 20 CG ASN A 174 2.484 -5.304 -1.660 1.00 0.00 C ATOM 21 OD1 ASN A 174 1.593 -4.557 -2.026 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.699 -5.336 -2.200 1.00 0.00 N ATOM 0 H ASN A 174 0.224 -6.064 2.050 1.00 0.00 H new ATOM 0 HA ASN A 174 0.536 -5.165 0.010 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.020 -6.112 0.267 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.463 -7.315 -0.879 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.931 -4.709 -2.970 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.398 -5.988 -1.844 1.00 0.00 H new ATOM 29 N PHE A 175 0.201 -8.415 -0.606 1.00 0.00 N ATOM 30 CA PHE A 175 -0.587 -9.405 -1.319 1.00 0.00 C ATOM 31 C PHE A 175 -1.941 -9.621 -0.637 1.00 0.00 C ATOM 32 O PHE A 175 -2.985 -9.326 -1.217 1.00 0.00 O ATOM 33 CB PHE A 175 0.202 -10.716 -1.284 1.00 0.00 C ATOM 34 CG PHE A 175 -0.011 -11.603 -2.512 1.00 0.00 C ATOM 35 CD1 PHE A 175 -0.038 -11.050 -3.754 1.00 0.00 C ATOM 36 CD2 PHE A 175 -0.175 -12.945 -2.362 1.00 0.00 C ATOM 37 CE1 PHE A 175 -0.234 -11.874 -4.894 1.00 0.00 C ATOM 38 CE2 PHE A 175 -0.371 -13.769 -3.501 1.00 0.00 C ATOM 39 CZ PHE A 175 -0.397 -13.215 -4.743 1.00 0.00 C ATOM 0 H PHE A 175 0.930 -8.801 -0.006 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.772 -9.069 -2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.264 -10.487 -1.194 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.081 -11.275 -0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 175 0.090 -9.984 -3.874 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -0.156 -13.384 -1.375 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -0.254 -11.435 -5.881 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -0.499 -14.835 -3.382 1.00 0.00 H new ATOM 0 HZ PHE A 175 -0.547 -13.841 -5.610 1.00 0.00 H new ATOM 49 N VAL A 176 -1.879 -10.134 0.582 1.00 0.00 N ATOM 50 CA VAL A 176 -3.086 -10.392 1.348 1.00 0.00 C ATOM 51 C VAL A 176 -3.775 -9.064 1.669 1.00 0.00 C ATOM 52 O VAL A 176 -4.948 -8.876 1.351 1.00 0.00 O ATOM 53 CB VAL A 176 -2.749 -11.208 2.598 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.007 -11.496 3.420 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.028 -12.506 2.226 1.00 0.00 C ATOM 0 H VAL A 176 -1.011 -10.378 1.059 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.787 -10.990 0.765 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.075 -10.614 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.740 -12.077 4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.463 -10.555 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.716 -12.061 2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.800 -13.068 3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.669 -13.105 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.102 -12.270 1.702 1.00 0.00 H new ATOM 65 N HIS A 177 -3.016 -8.177 2.295 1.00 0.00 N ATOM 66 CA HIS A 177 -3.539 -6.871 2.664 1.00 0.00 C ATOM 67 C HIS A 177 -4.170 -6.208 1.438 1.00 0.00 C ATOM 68 O HIS A 177 -4.999 -5.310 1.571 1.00 0.00 O ATOM 69 CB HIS A 177 -2.450 -6.012 3.309 1.00 0.00 C ATOM 70 CG HIS A 177 -1.977 -6.525 4.649 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.524 -7.756 5.022 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -1.940 -5.733 5.783 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -1.224 -7.718 6.315 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -1.482 -6.465 6.788 1.00 0.00 N flip ATOM 0 H HIS A 177 -2.043 -8.336 2.556 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.321 -6.986 3.415 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.598 -5.955 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.828 -4.997 3.433 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.234 -4.695 5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.839 -8.543 6.896 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.346 -6.147 7.748 1.00 0.00 H new ATOM 83 N ASN A 178 -3.750 -6.674 0.270 1.00 0.00 N ATOM 84 CA ASN A 178 -4.263 -6.136 -0.978 1.00 0.00 C ATOM 85 C ASN A 178 -5.784 -5.995 -0.881 1.00 0.00 C ATOM 86 O ASN A 178 -6.330 -4.929 -1.158 1.00 0.00 O ATOM 87 CB ASN A 178 -3.949 -7.068 -2.150 1.00 0.00 C ATOM 88 CG ASN A 178 -4.289 -6.404 -3.485 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.107 -6.882 -4.255 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.618 -5.279 -3.716 1.00 0.00 N ATOM 0 H ASN A 178 -3.060 -7.418 0.162 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.789 -5.169 -1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.893 -7.337 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.516 -7.993 -2.045 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.774 -4.760 -4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -2.947 -4.935 -3.029 1.00 0.00 H new ATOM 97 N CYS A 179 -6.424 -7.087 -0.487 1.00 0.00 N ATOM 98 CA CYS A 179 -7.869 -7.098 -0.350 1.00 0.00 C ATOM 99 C CYS A 179 -8.294 -5.813 0.365 1.00 0.00 C ATOM 100 O CYS A 179 -9.322 -5.226 0.033 1.00 0.00 O ATOM 101 CB CYS A 179 -8.358 -8.348 0.383 1.00 0.00 C ATOM 102 SG CYS A 179 -10.157 -8.227 0.696 1.00 0.00 S ATOM 0 H CYS A 179 -5.967 -7.970 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.330 -7.132 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.143 -9.236 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.823 -8.459 1.326 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.551 -7.004 0.498 1.00 0.00 H new ATOM 108 N VAL A 180 -7.481 -5.417 1.333 1.00 0.00 N ATOM 109 CA VAL A 180 -7.760 -4.213 2.098 1.00 0.00 C ATOM 110 C VAL A 180 -7.165 -3.004 1.373 1.00 0.00 C ATOM 111 O VAL A 180 -7.686 -1.895 1.478 1.00 0.00 O ATOM 112 CB VAL A 180 -7.239 -4.369 3.527 1.00 0.00 C ATOM 113 CG1 VAL A 180 -7.566 -3.133 4.368 1.00 0.00 C ATOM 114 CG2 VAL A 180 -7.795 -5.637 4.179 1.00 0.00 C ATOM 0 H VAL A 180 -6.629 -5.908 1.605 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.835 -4.049 2.174 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.154 -4.465 3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.184 -3.270 5.380 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.101 -2.255 3.920 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -8.646 -2.993 4.404 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -7.409 -5.723 5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -8.883 -5.584 4.208 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.490 -6.508 3.599 1.00 0.00 H new ATOM 124 N ASN A 181 -6.082 -3.260 0.653 1.00 0.00 N ATOM 125 CA ASN A 181 -5.412 -2.206 -0.089 1.00 0.00 C ATOM 126 C ASN A 181 -6.385 -1.602 -1.102 1.00 0.00 C ATOM 127 O ASN A 181 -6.467 -0.383 -1.239 1.00 0.00 O ATOM 128 CB ASN A 181 -4.208 -2.756 -0.858 1.00 0.00 C ATOM 129 CG ASN A 181 -3.385 -1.620 -1.470 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.599 -0.450 -1.204 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.432 -2.031 -2.302 1.00 0.00 N ATOM 0 H ASN A 181 -5.653 -4.181 0.568 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.073 -1.454 0.624 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.581 -3.344 -0.188 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.550 -3.427 -1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.827 -1.350 -2.761 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.306 -3.027 -2.481 1.00 0.00 H new ATOM 138 N ILE A 182 -7.100 -2.483 -1.786 1.00 0.00 N ATOM 139 CA ILE A 182 -8.065 -2.051 -2.783 1.00 0.00 C ATOM 140 C ILE A 182 -8.792 -0.805 -2.276 1.00 0.00 C ATOM 141 O ILE A 182 -8.998 0.147 -3.027 1.00 0.00 O ATOM 142 CB ILE A 182 -9.002 -3.203 -3.155 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.294 -4.218 -4.054 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.292 -2.676 -3.789 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.817 -5.427 -3.246 1.00 0.00 C ATOM 0 H ILE A 182 -7.030 -3.494 -1.670 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.560 -1.771 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.282 -3.725 -2.240 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -8.972 -4.547 -4.841 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.443 -3.744 -4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -10.941 -3.514 -4.044 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.804 -2.023 -3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.051 -2.116 -4.692 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.317 -6.133 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.120 -5.098 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.673 -5.913 -2.778 1.00 0.00 H new ATOM 157 N THR A 183 -9.164 -0.851 -1.005 1.00 0.00 N ATOM 158 CA THR A 183 -9.864 0.262 -0.389 1.00 0.00 C ATOM 159 C THR A 183 -8.878 1.370 -0.014 1.00 0.00 C ATOM 160 O THR A 183 -9.075 2.530 -0.374 1.00 0.00 O ATOM 161 CB THR A 183 -10.654 -0.278 0.806 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.766 -0.943 0.214 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.286 0.836 1.641 1.00 0.00 C ATOM 0 H THR A 183 -8.993 -1.643 -0.385 1.00 0.00 H new ATOM 0 HA THR A 183 -10.569 0.718 -1.084 1.00 0.00 H new ATOM 0 HB THR A 183 -9.996 -0.875 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.331 -1.325 0.918 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.834 0.399 2.475 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.504 1.492 2.024 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.971 1.413 1.019 1.00 0.00 H new ATOM 171 N ILE A 184 -7.838 0.975 0.705 1.00 0.00 N ATOM 172 CA ILE A 184 -6.821 1.921 1.133 1.00 0.00 C ATOM 173 C ILE A 184 -6.354 2.741 -0.072 1.00 0.00 C ATOM 174 O ILE A 184 -6.071 3.931 0.055 1.00 0.00 O ATOM 175 CB ILE A 184 -5.686 1.195 1.859 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.205 0.483 3.111 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.539 2.155 2.181 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.266 -0.652 3.524 1.00 0.00 C ATOM 0 H ILE A 184 -7.677 0.013 1.002 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.234 2.623 1.857 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.288 0.429 1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -6.299 1.198 3.928 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.202 0.085 2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.746 1.614 2.697 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.148 2.578 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.905 2.958 2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.657 -1.142 4.416 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.194 -1.378 2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.277 -0.247 3.737 1.00 0.00 H new ATOM 190 N LYS A 185 -6.288 2.072 -1.213 1.00 0.00 N ATOM 191 CA LYS A 185 -5.861 2.723 -2.440 1.00 0.00 C ATOM 192 C LYS A 185 -4.340 2.613 -2.566 1.00 0.00 C ATOM 193 O LYS A 185 -3.824 2.305 -3.639 1.00 0.00 O ATOM 194 CB LYS A 185 -6.381 4.161 -2.491 1.00 0.00 C ATOM 195 CG LYS A 185 -6.490 4.652 -3.936 1.00 0.00 C ATOM 196 CD LYS A 185 -7.736 4.082 -4.617 1.00 0.00 C ATOM 197 CE LYS A 185 -7.354 3.075 -5.704 1.00 0.00 C ATOM 198 NZ LYS A 185 -7.606 1.692 -5.240 1.00 0.00 N ATOM 0 H LYS A 185 -6.523 1.085 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.290 2.223 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.357 4.216 -2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.712 4.814 -1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.529 5.741 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.600 4.357 -4.492 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.371 3.598 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.318 4.892 -5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.929 3.272 -6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.302 3.192 -5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.702 1.186 -5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -8.082 1.717 -4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.211 1.200 -5.928 1.00 0.00 H new ATOM 212 N GLN A 186 -3.666 2.874 -1.456 1.00 0.00 N ATOM 213 CA GLN A 186 -2.214 2.808 -1.429 1.00 0.00 C ATOM 214 C GLN A 186 -1.735 2.186 -0.117 1.00 0.00 C ATOM 215 O GLN A 186 -1.486 2.895 0.856 1.00 0.00 O ATOM 216 CB GLN A 186 -1.599 4.194 -1.636 1.00 0.00 C ATOM 217 CG GLN A 186 -1.947 5.127 -0.474 1.00 0.00 C ATOM 218 CD GLN A 186 -0.716 5.402 0.395 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.336 5.792 -0.082 1.00 0.00 O ATOM 220 NE2 GLN A 186 -0.909 5.178 1.691 1.00 0.00 N ATOM 0 H GLN A 186 -4.098 3.132 -0.569 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.883 2.173 -2.251 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.516 4.106 -1.725 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.962 4.621 -2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.340 6.067 -0.862 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.733 4.679 0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -1.817 4.852 2.023 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -0.149 5.333 2.354 1.00 0.00 H new ATOM 229 N HIS A 187 -1.619 0.866 -0.132 1.00 0.00 N ATOM 230 CA HIS A 187 -1.174 0.140 1.044 1.00 0.00 C ATOM 231 C HIS A 187 0.355 0.095 1.072 1.00 0.00 C ATOM 232 O HIS A 187 1.001 1.074 1.440 1.00 0.00 O ATOM 233 CB HIS A 187 -1.809 -1.251 1.098 1.00 0.00 C ATOM 234 CG HIS A 187 -1.302 -2.115 2.227 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.748 -1.591 3.382 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.270 -3.472 2.366 1.00 0.00 C ATOM 237 CE1 HIS A 187 -0.402 -2.596 4.172 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.726 -3.761 3.542 1.00 0.00 N ATOM 0 H HIS A 187 -1.826 0.281 -0.941 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.504 0.661 1.943 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.889 -1.142 1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.623 -1.761 0.153 1.00 0.00 H new ATOM 0 HD1 HIS A 187 -0.627 -0.600 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.627 -4.189 1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 187 0.057 -2.508 5.146 1.00 0.00 H new ATOM 247 N THR A 188 0.888 -1.053 0.677 1.00 0.00 N ATOM 248 CA THR A 188 2.330 -1.238 0.652 1.00 0.00 C ATOM 249 C THR A 188 3.025 0.047 0.198 1.00 0.00 C ATOM 250 O THR A 188 4.150 0.326 0.606 1.00 0.00 O ATOM 251 CB THR A 188 2.634 -2.443 -0.240 1.00 0.00 C ATOM 252 OG1 THR A 188 3.036 -3.460 0.674 1.00 0.00 O ATOM 253 CG2 THR A 188 3.869 -2.223 -1.119 1.00 0.00 C ATOM 0 H THR A 188 0.348 -1.863 0.372 1.00 0.00 H new ATOM 0 HA THR A 188 2.721 -1.445 1.648 1.00 0.00 H new ATOM 0 HB THR A 188 1.771 -2.654 -0.871 1.00 0.00 H new ATOM 0 HG1 THR A 188 3.786 -3.963 0.294 1.00 0.00 H new ATOM 0 HG21 THR A 188 4.041 -3.107 -1.732 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.707 -1.360 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.739 -2.045 -0.487 1.00 0.00 H new ATOM 261 N VAL A 189 2.324 0.795 -0.642 1.00 0.00 N ATOM 262 CA VAL A 189 2.861 2.043 -1.156 1.00 0.00 C ATOM 263 C VAL A 189 3.502 2.829 -0.011 1.00 0.00 C ATOM 264 O VAL A 189 4.409 3.629 -0.233 1.00 0.00 O ATOM 265 CB VAL A 189 1.761 2.828 -1.877 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.088 4.322 -1.914 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.534 2.281 -3.289 1.00 0.00 C ATOM 0 H VAL A 189 1.390 0.561 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 189 3.641 1.848 -1.892 1.00 0.00 H new ATOM 0 HB VAL A 189 0.835 2.702 -1.315 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.291 4.856 -2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.177 4.700 -0.896 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.029 4.475 -2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.748 2.855 -3.780 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.456 2.363 -3.864 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.235 1.234 -3.230 1.00 0.00 H new ATOM 277 N THR A 190 3.005 2.573 1.191 1.00 0.00 N ATOM 278 CA THR A 190 3.518 3.246 2.372 1.00 0.00 C ATOM 279 C THR A 190 5.032 3.435 2.261 1.00 0.00 C ATOM 280 O THR A 190 5.557 4.490 2.616 1.00 0.00 O ATOM 281 CB THR A 190 3.094 2.436 3.599 1.00 0.00 C ATOM 282 OG1 THR A 190 3.597 1.128 3.341 1.00 0.00 O ATOM 283 CG2 THR A 190 1.578 2.244 3.678 1.00 0.00 C ATOM 0 H THR A 190 2.252 1.909 1.372 1.00 0.00 H new ATOM 0 HA THR A 190 3.103 4.249 2.468 1.00 0.00 H new ATOM 0 HB THR A 190 3.444 2.935 4.503 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.368 0.536 4.088 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.331 1.663 4.566 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.090 3.217 3.733 1.00 0.00 H new ATOM 0 HG23 THR A 190 1.232 1.715 2.790 1.00 0.00 H new