USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 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 174 ASN : amide:sc= -4.58! C(o=-15!,f=-21!) USER MOD Set 1.2: A 181 ASN : amide:sc= -9.2! C(o=-15!,f=-17!) USER MOD Set 1.3: A 188 THR OG1 : rot -137:sc= -1.36 USER MOD Single : A 173 ASN : amide:sc= -1.59! K(o=-1.6!,f=-0.79) USER MOD Single : A 177 HIS : no HD1:sc= -3.08! C(o=-3.1!,f=-2.2!) USER MOD Single : A 178 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 179 CYS SG : rot -10:sc= 0.0476 USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -146:sc= 1.01 (180deg=-0.891) USER MOD Single : A 186 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.11) USER MOD Single : A 187 HIS : no HD1:sc= -1.83 K(o=-1.8,f=-1.3) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 2.055 -8.803 3.082 1.00 0.00 N ATOM 2 CA ASN A 173 1.364 -7.603 2.640 1.00 0.00 C ATOM 3 C ASN A 173 1.488 -7.480 1.119 1.00 0.00 C ATOM 4 O ASN A 173 2.083 -8.337 0.470 1.00 0.00 O ATOM 5 CB ASN A 173 1.980 -6.351 3.267 1.00 0.00 C ATOM 6 CG ASN A 173 3.450 -6.581 3.622 1.00 0.00 C ATOM 7 OD1 ASN A 173 4.355 -6.015 3.031 1.00 0.00 O ATOM 8 ND2 ASN A 173 3.637 -7.442 4.619 1.00 0.00 N ATOM 0 HA ASN A 173 0.320 -7.683 2.944 1.00 0.00 H new ATOM 0 HB2 ASN A 173 1.896 -5.514 2.574 1.00 0.00 H new ATOM 0 HB3 ASN A 173 1.424 -6.078 4.164 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.583 -7.663 4.931 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.835 -7.881 5.071 1.00 0.00 H new ATOM 15 N ASN A 174 0.914 -6.406 0.596 1.00 0.00 N ATOM 16 CA ASN A 174 0.952 -6.159 -0.835 1.00 0.00 C ATOM 17 C ASN A 174 0.045 -7.167 -1.546 1.00 0.00 C ATOM 18 O ASN A 174 -0.887 -6.780 -2.249 1.00 0.00 O ATOM 19 CB ASN A 174 2.369 -6.328 -1.386 1.00 0.00 C ATOM 20 CG ASN A 174 2.494 -5.705 -2.777 1.00 0.00 C ATOM 21 OD1 ASN A 174 1.604 -5.792 -3.607 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.646 -5.073 -2.985 1.00 0.00 N ATOM 0 H ASN A 174 0.420 -5.697 1.138 1.00 0.00 H new ATOM 0 HA ASN A 174 0.617 -5.137 -1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.084 -5.861 -0.709 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.620 -7.388 -1.434 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.826 -4.624 -3.883 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.349 -5.038 -2.247 1.00 0.00 H new ATOM 29 N PHE A 175 0.349 -8.439 -1.337 1.00 0.00 N ATOM 30 CA PHE A 175 -0.426 -9.505 -1.949 1.00 0.00 C ATOM 31 C PHE A 175 -1.804 -9.625 -1.294 1.00 0.00 C ATOM 32 O PHE A 175 -2.783 -9.074 -1.795 1.00 0.00 O ATOM 33 CB PHE A 175 0.347 -10.806 -1.725 1.00 0.00 C ATOM 34 CG PHE A 175 1.197 -11.239 -2.921 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.597 -11.578 -4.094 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.552 -11.284 -2.812 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.386 -11.980 -5.204 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.340 -11.685 -3.923 1.00 0.00 C ATOM 39 CZ PHE A 175 2.740 -12.025 -5.095 1.00 0.00 C ATOM 0 H PHE A 175 1.122 -8.756 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.573 -9.297 -3.009 1.00 0.00 H new ATOM 0 HB2 PHE A 175 0.995 -10.687 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.360 -11.601 -1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.479 -11.541 -4.181 1.00 0.00 H new ATOM 0 HD2 PHE A 175 3.028 -11.015 -1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 175 0.910 -12.250 -6.135 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.416 -11.720 -3.837 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.340 -12.331 -5.940 1.00 0.00 H new ATOM 49 N VAL A 176 -1.836 -10.350 -0.186 1.00 0.00 N ATOM 50 CA VAL A 176 -3.078 -10.549 0.542 1.00 0.00 C ATOM 51 C VAL A 176 -3.618 -9.194 1.001 1.00 0.00 C ATOM 52 O VAL A 176 -4.800 -8.901 0.824 1.00 0.00 O ATOM 53 CB VAL A 176 -2.855 -11.526 1.698 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.184 -11.922 2.345 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.084 -12.762 1.231 1.00 0.00 C ATOM 0 H VAL A 176 -1.022 -10.807 0.226 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.832 -10.997 -0.105 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.252 -11.020 2.452 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.997 -12.617 3.164 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.680 -11.032 2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.822 -12.400 1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.939 -13.440 2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.649 -13.269 0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.114 -12.459 0.838 1.00 0.00 H new ATOM 65 N HIS A 177 -2.728 -8.403 1.582 1.00 0.00 N ATOM 66 CA HIS A 177 -3.101 -7.085 2.068 1.00 0.00 C ATOM 67 C HIS A 177 -3.789 -6.301 0.948 1.00 0.00 C ATOM 68 O HIS A 177 -4.520 -5.348 1.211 1.00 0.00 O ATOM 69 CB HIS A 177 -1.887 -6.354 2.643 1.00 0.00 C ATOM 70 CG HIS A 177 -1.591 -6.696 4.083 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.608 -5.753 5.097 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.271 -7.885 4.670 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.310 -6.359 6.237 1.00 0.00 C ATOM 74 NE2 HIS A 177 -1.101 -7.679 5.970 1.00 0.00 N ATOM 0 H HIS A 177 -1.749 -8.649 1.727 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.814 -7.184 2.887 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.013 -6.590 2.037 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.050 -5.279 2.561 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.173 -8.833 4.163 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.244 -5.889 7.207 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -0.854 -8.392 6.657 1.00 0.00 H new ATOM 83 N ASN A 178 -3.531 -6.733 -0.278 1.00 0.00 N ATOM 84 CA ASN A 178 -4.115 -6.084 -1.439 1.00 0.00 C ATOM 85 C ASN A 178 -5.601 -5.828 -1.180 1.00 0.00 C ATOM 86 O ASN A 178 -6.078 -4.706 -1.337 1.00 0.00 O ATOM 87 CB ASN A 178 -3.996 -6.967 -2.682 1.00 0.00 C ATOM 88 CG ASN A 178 -4.614 -6.282 -3.904 1.00 0.00 C ATOM 89 OD1 ASN A 178 -4.567 -5.073 -4.059 1.00 0.00 O ATOM 90 ND2 ASN A 178 -5.195 -7.120 -4.757 1.00 0.00 N ATOM 0 H ASN A 178 -2.925 -7.525 -0.492 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.579 -5.150 -1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.946 -7.187 -2.876 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.494 -7.920 -2.504 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -5.638 -6.761 -5.603 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.198 -8.122 -4.566 1.00 0.00 H new ATOM 97 N CYS A 179 -6.292 -6.889 -0.788 1.00 0.00 N ATOM 98 CA CYS A 179 -7.714 -6.795 -0.507 1.00 0.00 C ATOM 99 C CYS A 179 -7.951 -5.553 0.355 1.00 0.00 C ATOM 100 O CYS A 179 -8.958 -4.865 0.196 1.00 0.00 O ATOM 101 CB CYS A 179 -8.244 -8.064 0.162 1.00 0.00 C ATOM 102 SG CYS A 179 -9.996 -7.837 0.638 1.00 0.00 S ATOM 0 H CYS A 179 -5.893 -7.819 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.267 -6.699 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.150 -8.910 -0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.647 -8.297 1.043 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.327 -6.589 0.491 1.00 0.00 H new ATOM 108 N VAL A 180 -7.007 -5.305 1.252 1.00 0.00 N ATOM 109 CA VAL A 180 -7.100 -4.159 2.140 1.00 0.00 C ATOM 110 C VAL A 180 -6.527 -2.927 1.436 1.00 0.00 C ATOM 111 O VAL A 180 -6.959 -1.804 1.694 1.00 0.00 O ATOM 112 CB VAL A 180 -6.405 -4.468 3.468 1.00 0.00 C ATOM 113 CG1 VAL A 180 -6.655 -3.356 4.488 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.848 -5.826 4.016 1.00 0.00 C ATOM 0 H VAL A 180 -6.174 -5.879 1.382 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.142 -3.942 2.378 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.332 -4.517 3.282 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -6.151 -3.600 5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -6.267 -2.414 4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -7.726 -3.261 4.668 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -6.339 -6.021 4.960 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.926 -5.818 4.179 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.595 -6.608 3.299 1.00 0.00 H new ATOM 124 N ASN A 181 -5.562 -3.178 0.564 1.00 0.00 N ATOM 125 CA ASN A 181 -4.925 -2.103 -0.177 1.00 0.00 C ATOM 126 C ASN A 181 -5.979 -1.367 -1.006 1.00 0.00 C ATOM 127 O ASN A 181 -5.901 -0.151 -1.178 1.00 0.00 O ATOM 128 CB ASN A 181 -3.865 -2.648 -1.137 1.00 0.00 C ATOM 129 CG ASN A 181 -3.199 -1.515 -1.919 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.572 -0.356 -1.825 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.194 -1.911 -2.695 1.00 0.00 N ATOM 0 H ASN A 181 -5.206 -4.110 0.354 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.451 -1.433 0.541 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.111 -3.200 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.325 -3.352 -1.831 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.685 -1.229 -3.257 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -1.933 -2.896 -2.728 1.00 0.00 H new ATOM 138 N ILE A 182 -6.942 -2.134 -1.497 1.00 0.00 N ATOM 139 CA ILE A 182 -8.010 -1.569 -2.304 1.00 0.00 C ATOM 140 C ILE A 182 -8.576 -0.334 -1.601 1.00 0.00 C ATOM 141 O ILE A 182 -8.454 0.782 -2.105 1.00 0.00 O ATOM 142 CB ILE A 182 -9.063 -2.634 -2.620 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.561 -3.599 -3.696 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.396 -1.990 -3.005 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.538 -5.037 -3.175 1.00 0.00 C ATOM 0 H ILE A 182 -7.005 -3.142 -1.351 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.625 -1.238 -3.269 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.237 -3.220 -1.718 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.204 -3.537 -4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.560 -3.307 -4.013 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.126 -2.769 -3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.756 -1.377 -2.179 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.257 -1.364 -3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.177 -5.702 -3.959 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.875 -5.101 -2.312 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -9.545 -5.334 -2.882 1.00 0.00 H new ATOM 157 N THR A 183 -9.183 -0.575 -0.448 1.00 0.00 N ATOM 158 CA THR A 183 -9.768 0.504 0.329 1.00 0.00 C ATOM 159 C THR A 183 -8.733 1.601 0.583 1.00 0.00 C ATOM 160 O THR A 183 -8.846 2.702 0.045 1.00 0.00 O ATOM 161 CB THR A 183 -10.343 -0.097 1.613 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.581 -0.671 1.204 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.747 0.972 2.631 1.00 0.00 C ATOM 0 H THR A 183 -9.282 -1.502 -0.033 1.00 0.00 H new ATOM 0 HA THR A 183 -10.580 0.987 -0.214 1.00 0.00 H new ATOM 0 HB THR A 183 -9.608 -0.765 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.021 -1.085 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.149 0.492 3.523 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.874 1.566 2.901 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.507 1.621 2.195 1.00 0.00 H new ATOM 171 N ILE A 184 -7.747 1.263 1.400 1.00 0.00 N ATOM 172 CA ILE A 184 -6.693 2.206 1.731 1.00 0.00 C ATOM 173 C ILE A 184 -6.289 2.976 0.471 1.00 0.00 C ATOM 174 O ILE A 184 -6.200 4.203 0.491 1.00 0.00 O ATOM 175 CB ILE A 184 -5.526 1.489 2.413 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.854 1.175 3.874 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.232 2.292 2.275 1.00 0.00 C ATOM 178 CD1 ILE A 184 -6.223 -0.300 4.050 1.00 0.00 C ATOM 0 H ILE A 184 -7.656 0.349 1.843 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.052 2.939 2.453 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.368 0.537 1.907 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -4.997 1.416 4.503 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.681 1.802 4.208 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.419 1.760 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.994 2.420 1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.360 3.270 2.739 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -6.451 -0.495 5.098 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -7.095 -0.532 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -5.385 -0.924 3.739 1.00 0.00 H new ATOM 190 N LYS A 185 -6.057 2.224 -0.594 1.00 0.00 N ATOM 191 CA LYS A 185 -5.665 2.819 -1.859 1.00 0.00 C ATOM 192 C LYS A 185 -4.148 3.023 -1.875 1.00 0.00 C ATOM 193 O LYS A 185 -3.635 3.839 -2.640 1.00 0.00 O ATOM 194 CB LYS A 185 -6.460 4.101 -2.118 1.00 0.00 C ATOM 195 CG LYS A 185 -6.538 4.406 -3.615 1.00 0.00 C ATOM 196 CD LYS A 185 -7.645 3.590 -4.284 1.00 0.00 C ATOM 197 CE LYS A 185 -7.059 2.431 -5.093 1.00 0.00 C ATOM 198 NZ LYS A 185 -7.471 1.134 -4.514 1.00 0.00 N ATOM 0 H LYS A 185 -6.133 1.207 -0.607 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.906 2.149 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.466 3.997 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.990 4.936 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.725 5.470 -3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.581 4.182 -4.086 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.325 3.202 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.232 4.235 -4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.394 2.497 -6.128 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.971 2.501 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.706 0.441 -4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -7.671 1.254 -3.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.326 0.794 -4.998 1.00 0.00 H new ATOM 212 N GLN A 186 -3.473 2.269 -1.020 1.00 0.00 N ATOM 213 CA GLN A 186 -2.026 2.357 -0.925 1.00 0.00 C ATOM 214 C GLN A 186 -1.430 0.982 -0.617 1.00 0.00 C ATOM 215 O GLN A 186 -1.254 0.162 -1.516 1.00 0.00 O ATOM 216 CB GLN A 186 -1.606 3.386 0.127 1.00 0.00 C ATOM 217 CG GLN A 186 -1.643 4.803 -0.447 1.00 0.00 C ATOM 218 CD GLN A 186 -2.498 5.726 0.424 1.00 0.00 C ATOM 219 OE1 GLN A 186 -2.020 6.672 1.028 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.787 5.398 0.457 1.00 0.00 N ATOM 0 H GLN A 186 -3.902 1.594 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.638 2.692 -1.887 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.270 3.322 0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.600 3.159 0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.629 5.198 -0.515 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.045 4.778 -1.460 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.122 4.593 -0.072 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -4.440 5.951 1.012 1.00 0.00 H new ATOM 229 N HIS A 187 -1.136 0.772 0.658 1.00 0.00 N ATOM 230 CA HIS A 187 -0.563 -0.489 1.096 1.00 0.00 C ATOM 231 C HIS A 187 0.679 -0.805 0.263 1.00 0.00 C ATOM 232 O HIS A 187 1.775 -0.342 0.574 1.00 0.00 O ATOM 233 CB HIS A 187 -1.609 -1.605 1.052 1.00 0.00 C ATOM 234 CG HIS A 187 -2.272 -1.879 2.380 1.00 0.00 C ATOM 235 ND1 HIS A 187 -2.173 -1.019 3.460 1.00 0.00 N ATOM 236 CD2 HIS A 187 -3.045 -2.925 2.791 1.00 0.00 C ATOM 237 CE1 HIS A 187 -2.857 -1.534 4.470 1.00 0.00 C ATOM 238 NE2 HIS A 187 -3.396 -2.716 4.054 1.00 0.00 N ATOM 0 H HIS A 187 -1.284 1.454 1.402 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.248 -0.408 2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.375 -1.342 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.134 -2.520 0.699 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -3.324 -3.778 2.191 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.969 -1.095 5.451 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.974 -3.337 4.620 1.00 0.00 H new ATOM 247 N THR A 188 0.467 -1.594 -0.780 1.00 0.00 N ATOM 248 CA THR A 188 1.556 -1.980 -1.662 1.00 0.00 C ATOM 249 C THR A 188 2.536 -0.818 -1.838 1.00 0.00 C ATOM 250 O THR A 188 3.737 -1.032 -1.998 1.00 0.00 O ATOM 251 CB THR A 188 0.949 -2.467 -2.979 1.00 0.00 C ATOM 252 OG1 THR A 188 0.481 -3.780 -2.681 1.00 0.00 O ATOM 253 CG2 THR A 188 2.004 -2.685 -4.065 1.00 0.00 C ATOM 0 H THR A 188 -0.444 -1.977 -1.034 1.00 0.00 H new ATOM 0 HA THR A 188 2.140 -2.796 -1.236 1.00 0.00 H new ATOM 0 HB THR A 188 0.213 -1.743 -3.329 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.707 -4.383 -3.419 1.00 0.00 H new ATOM 0 HG21 THR A 188 1.520 -3.030 -4.979 1.00 0.00 H new ATOM 0 HG22 THR A 188 2.523 -1.747 -4.262 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.722 -3.433 -3.730 1.00 0.00 H new ATOM 261 N VAL A 189 1.987 0.387 -1.802 1.00 0.00 N ATOM 262 CA VAL A 189 2.798 1.584 -1.956 1.00 0.00 C ATOM 263 C VAL A 189 3.328 2.014 -0.587 1.00 0.00 C ATOM 264 O VAL A 189 4.520 2.284 -0.436 1.00 0.00 O ATOM 265 CB VAL A 189 1.989 2.679 -2.653 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.736 4.013 -2.630 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.637 2.272 -4.086 1.00 0.00 C ATOM 0 H VAL A 189 0.991 0.561 -1.669 1.00 0.00 H new ATOM 0 HA VAL A 189 3.660 1.382 -2.591 1.00 0.00 H new ATOM 0 HB VAL A 189 1.057 2.808 -2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 189 2.138 4.774 -3.132 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.912 4.314 -1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.691 3.904 -3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.062 3.068 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.553 2.101 -4.651 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.045 1.357 -4.069 1.00 0.00 H new ATOM 277 N THR A 190 2.420 2.063 0.376 1.00 0.00 N ATOM 278 CA THR A 190 2.782 2.455 1.728 1.00 0.00 C ATOM 279 C THR A 190 3.886 1.545 2.270 1.00 0.00 C ATOM 280 O THR A 190 4.758 1.994 3.011 1.00 0.00 O ATOM 281 CB THR A 190 1.512 2.444 2.579 1.00 0.00 C ATOM 282 OG1 THR A 190 1.775 3.395 3.608 1.00 0.00 O ATOM 283 CG2 THR A 190 1.323 1.125 3.331 1.00 0.00 C ATOM 0 H THR A 190 1.434 1.838 0.247 1.00 0.00 H new ATOM 0 HA THR A 190 3.196 3.463 1.750 1.00 0.00 H new ATOM 0 HB THR A 190 0.647 2.626 1.942 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.001 3.453 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 190 0.407 1.170 3.920 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.255 0.305 2.616 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.172 0.959 3.994 1.00 0.00 H new