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 174 ASN :FLIP amide:sc= -6.99! C(o=-10!,f=-7.3!) USER MOD Set 1.2: A 188 THR OG1 : rot -149:sc= -0.347 USER MOD Set 2.1: A 186 GLN : amide:sc= -7.39! C(o=-9.7!,f=-10!) USER MOD Set 2.2: A 187 HIS :FLIP no HD1:sc= -2.32 X(o=-10,f=-9.7) USER MOD Set 3.1: A 173 ASN :FLIP amide:sc= -0.476 F(o=-4.5,f=-2.9) USER MOD Set 3.2: A 177 HIS :FLIP no HD1:sc= -2.45 F(o=-3.8!,f=-2.9) USER MOD Single : A 178 ASN : amide:sc= -9.14! C(o=-9.1!,f=-9!) USER MOD Single : A 179 CYS SG : rot -24:sc= 0.564 USER MOD Single : A 181 ASN : amide:sc= -3.31 K(o=-3.3,f=-7.4!) 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 Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.994 -7.851 5.067 1.00 0.00 N ATOM 2 CA ASN A 173 0.986 -6.955 4.527 1.00 0.00 C ATOM 3 C ASN A 173 1.367 -6.568 3.097 1.00 0.00 C ATOM 4 O ASN A 173 2.147 -7.264 2.449 1.00 0.00 O ATOM 5 CB ASN A 173 0.888 -5.672 5.354 1.00 0.00 C ATOM 6 CG ASN A 173 1.272 -5.930 6.813 1.00 0.00 C ATOM 7 OD1 ASN A 173 0.236 -5.969 7.645 1.00 0.00 O flip ATOM 8 ND2 ASN A 173 2.432 -6.082 7.159 1.00 0.00 N flip ATOM 0 HA ASN A 173 0.027 -7.473 4.552 1.00 0.00 H new ATOM 0 HB2 ASN A 173 1.544 -4.911 4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 173 -0.128 -5.280 5.305 1.00 0.00 H new ATOM 0 HD21 ASN A 173 3.180 -6.040 6.467 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.654 -6.251 8.140 1.00 0.00 H new ATOM 15 N ASN A 174 0.800 -5.458 2.647 1.00 0.00 N ATOM 16 CA ASN A 174 1.070 -4.969 1.305 1.00 0.00 C ATOM 17 C ASN A 174 0.497 -5.953 0.284 1.00 0.00 C ATOM 18 O ASN A 174 -0.362 -5.590 -0.518 1.00 0.00 O ATOM 19 CB ASN A 174 2.575 -4.852 1.056 1.00 0.00 C ATOM 20 CG ASN A 174 2.880 -4.802 -0.443 1.00 0.00 C ATOM 21 OD1 ASN A 174 1.950 -4.182 -1.164 1.00 0.00 O flip ATOM 22 ND2 ASN A 174 3.892 -5.295 -0.914 1.00 0.00 N flip ATOM 0 H ASN A 174 0.154 -4.883 3.188 1.00 0.00 H new ATOM 0 HA ASN A 174 0.609 -3.986 1.204 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.958 -3.953 1.539 1.00 0.00 H new ATOM 0 HB3 ASN A 174 3.089 -5.701 1.507 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.566 -5.757 -0.304 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.064 -5.245 -1.918 1.00 0.00 H new ATOM 29 N PHE A 175 0.994 -7.180 0.346 1.00 0.00 N ATOM 30 CA PHE A 175 0.542 -8.218 -0.564 1.00 0.00 C ATOM 31 C PHE A 175 -0.865 -8.693 -0.197 1.00 0.00 C ATOM 32 O PHE A 175 -1.854 -8.155 -0.690 1.00 0.00 O ATOM 33 CB PHE A 175 1.516 -9.390 -0.424 1.00 0.00 C ATOM 34 CG PHE A 175 2.677 -9.356 -1.420 1.00 0.00 C ATOM 35 CD1 PHE A 175 3.232 -8.167 -1.778 1.00 0.00 C ATOM 36 CD2 PHE A 175 3.155 -10.515 -1.947 1.00 0.00 C ATOM 37 CE1 PHE A 175 4.309 -8.136 -2.702 1.00 0.00 C ATOM 38 CE2 PHE A 175 4.233 -10.484 -2.871 1.00 0.00 C ATOM 39 CZ PHE A 175 4.787 -9.295 -3.229 1.00 0.00 C ATOM 0 H PHE A 175 1.706 -7.478 1.013 1.00 0.00 H new ATOM 0 HA PHE A 175 0.512 -7.833 -1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.919 -9.395 0.589 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.967 -10.323 -0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 175 2.853 -7.246 -1.359 1.00 0.00 H new ATOM 0 HD2 PHE A 175 2.715 -11.459 -1.663 1.00 0.00 H new ATOM 0 HE1 PHE A 175 4.749 -7.192 -2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.613 -11.405 -3.289 1.00 0.00 H new ATOM 0 HZ PHE A 175 5.607 -9.271 -3.932 1.00 0.00 H new ATOM 49 N VAL A 176 -0.910 -9.698 0.666 1.00 0.00 N ATOM 50 CA VAL A 176 -2.180 -10.252 1.104 1.00 0.00 C ATOM 51 C VAL A 176 -3.050 -9.131 1.676 1.00 0.00 C ATOM 52 O VAL A 176 -4.276 -9.185 1.586 1.00 0.00 O ATOM 53 CB VAL A 176 -1.939 -11.388 2.101 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.258 -11.879 2.702 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.173 -12.539 1.445 1.00 0.00 C ATOM 0 H VAL A 176 -0.087 -10.143 1.073 1.00 0.00 H new ATOM 0 HA VAL A 176 -2.719 -10.685 0.261 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.326 -10.997 2.913 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.059 -12.686 3.407 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.750 -11.057 3.222 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.907 -12.245 1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.015 -13.333 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -1.749 -12.927 0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.209 -12.177 1.087 1.00 0.00 H new ATOM 65 N HIS A 177 -2.382 -8.141 2.250 1.00 0.00 N ATOM 66 CA HIS A 177 -3.081 -7.009 2.835 1.00 0.00 C ATOM 67 C HIS A 177 -3.581 -6.084 1.723 1.00 0.00 C ATOM 68 O HIS A 177 -4.237 -5.079 1.995 1.00 0.00 O ATOM 69 CB HIS A 177 -2.191 -6.288 3.850 1.00 0.00 C ATOM 70 CG HIS A 177 -2.272 -6.851 5.247 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.899 -8.066 5.743 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -2.789 -6.137 6.315 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -2.172 -8.093 7.041 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -2.724 -6.898 7.398 1.00 0.00 N flip ATOM 0 H HIS A 177 -1.365 -8.099 2.322 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.953 -7.360 3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.157 -6.336 3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.469 -5.234 3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -3.179 -5.131 6.273 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.988 -8.924 7.705 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -3.033 -6.636 8.334 1.00 0.00 H new ATOM 83 N ASN A 178 -3.254 -6.457 0.495 1.00 0.00 N ATOM 84 CA ASN A 178 -3.663 -5.674 -0.658 1.00 0.00 C ATOM 85 C ASN A 178 -5.184 -5.741 -0.803 1.00 0.00 C ATOM 86 O ASN A 178 -5.826 -4.741 -1.120 1.00 0.00 O ATOM 87 CB ASN A 178 -3.042 -6.222 -1.944 1.00 0.00 C ATOM 88 CG ASN A 178 -3.384 -5.332 -3.141 1.00 0.00 C ATOM 89 OD1 ASN A 178 -3.931 -5.773 -4.139 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.031 -4.060 -2.988 1.00 0.00 N ATOM 0 H ASN A 178 -2.710 -7.291 0.273 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.328 -4.648 -0.504 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -1.960 -6.285 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -3.404 -7.234 -2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.215 -3.387 -3.732 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -2.576 -3.757 -2.127 1.00 0.00 H new ATOM 97 N CYS A 179 -5.718 -6.930 -0.561 1.00 0.00 N ATOM 98 CA CYS A 179 -7.151 -7.141 -0.660 1.00 0.00 C ATOM 99 C CYS A 179 -7.849 -6.129 0.251 1.00 0.00 C ATOM 100 O CYS A 179 -9.027 -5.827 0.061 1.00 0.00 O ATOM 101 CB CYS A 179 -7.537 -8.581 -0.313 1.00 0.00 C ATOM 102 SG CYS A 179 -9.358 -8.755 -0.299 1.00 0.00 S ATOM 0 H CYS A 179 -5.183 -7.757 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 179 -7.473 -6.986 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.103 -9.268 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.130 -8.850 0.662 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.903 -7.596 -0.077 1.00 0.00 H new ATOM 108 N VAL A 180 -7.094 -5.633 1.220 1.00 0.00 N ATOM 109 CA VAL A 180 -7.626 -4.662 2.160 1.00 0.00 C ATOM 110 C VAL A 180 -6.983 -3.298 1.896 1.00 0.00 C ATOM 111 O VAL A 180 -7.531 -2.266 2.279 1.00 0.00 O ATOM 112 CB VAL A 180 -7.418 -5.154 3.594 1.00 0.00 C ATOM 113 CG1 VAL A 180 -7.904 -4.114 4.607 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.108 -6.501 3.818 1.00 0.00 C ATOM 0 H VAL A 180 -6.118 -5.886 1.374 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.701 -4.546 2.023 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.348 -5.296 3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.745 -4.489 5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.347 -3.187 4.472 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -8.966 -3.925 4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -7.944 -6.827 4.845 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.178 -6.396 3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.694 -7.240 3.132 1.00 0.00 H new ATOM 124 N ASN A 181 -5.830 -3.340 1.245 1.00 0.00 N ATOM 125 CA ASN A 181 -5.106 -2.121 0.927 1.00 0.00 C ATOM 126 C ASN A 181 -5.750 -1.455 -0.291 1.00 0.00 C ATOM 127 O ASN A 181 -5.947 -0.240 -0.307 1.00 0.00 O ATOM 128 CB ASN A 181 -3.646 -2.420 0.584 1.00 0.00 C ATOM 129 CG ASN A 181 -2.753 -1.214 0.884 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.303 -1.005 1.998 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.525 -0.436 -0.169 1.00 0.00 N ATOM 0 H ASN A 181 -5.379 -4.199 0.929 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.145 -1.469 1.799 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.304 -3.282 1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -3.563 -2.685 -0.470 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.942 0.395 -0.072 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.933 -0.670 -1.074 1.00 0.00 H new ATOM 138 N ILE A 182 -6.061 -2.278 -1.281 1.00 0.00 N ATOM 139 CA ILE A 182 -6.679 -1.785 -2.500 1.00 0.00 C ATOM 140 C ILE A 182 -7.676 -0.677 -2.148 1.00 0.00 C ATOM 141 O ILE A 182 -7.576 0.437 -2.659 1.00 0.00 O ATOM 142 CB ILE A 182 -7.296 -2.937 -3.293 1.00 0.00 C ATOM 143 CG1 ILE A 182 -6.218 -3.919 -3.759 1.00 0.00 C ATOM 144 CG2 ILE A 182 -8.135 -2.413 -4.460 1.00 0.00 C ATOM 145 CD1 ILE A 182 -6.669 -5.367 -3.551 1.00 0.00 C ATOM 0 H ILE A 182 -5.896 -3.284 -1.264 1.00 0.00 H new ATOM 0 HA ILE A 182 -5.928 -1.344 -3.156 1.00 0.00 H new ATOM 0 HB ILE A 182 -7.969 -3.484 -2.633 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -5.999 -3.750 -4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -5.295 -3.739 -3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -8.562 -3.253 -5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -8.938 -1.784 -4.077 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -7.503 -1.828 -5.129 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -5.885 -6.044 -3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.864 -5.539 -2.492 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -7.579 -5.550 -4.122 1.00 0.00 H new ATOM 157 N THR A 183 -8.614 -1.024 -1.278 1.00 0.00 N ATOM 158 CA THR A 183 -9.627 -0.074 -0.853 1.00 0.00 C ATOM 159 C THR A 183 -8.986 1.270 -0.506 1.00 0.00 C ATOM 160 O THR A 183 -9.475 2.321 -0.918 1.00 0.00 O ATOM 161 CB THR A 183 -10.401 -0.697 0.310 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.553 -1.269 -0.306 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.973 0.354 1.263 1.00 0.00 C ATOM 0 H THR A 183 -8.693 -1.949 -0.857 1.00 0.00 H new ATOM 0 HA THR A 183 -10.333 0.137 -1.656 1.00 0.00 H new ATOM 0 HB THR A 183 -9.745 -1.370 0.863 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.111 -1.697 0.377 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.513 -0.142 2.070 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.160 0.947 1.681 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.655 1.007 0.718 1.00 0.00 H new ATOM 171 N ILE A 184 -7.901 1.194 0.251 1.00 0.00 N ATOM 172 CA ILE A 184 -7.187 2.392 0.659 1.00 0.00 C ATOM 173 C ILE A 184 -6.335 2.896 -0.508 1.00 0.00 C ATOM 174 O ILE A 184 -6.554 3.996 -1.011 1.00 0.00 O ATOM 175 CB ILE A 184 -6.387 2.130 1.937 1.00 0.00 C ATOM 176 CG1 ILE A 184 -7.300 2.130 3.164 1.00 0.00 C ATOM 177 CG2 ILE A 184 -5.236 3.128 2.078 1.00 0.00 C ATOM 178 CD1 ILE A 184 -6.691 1.304 4.300 1.00 0.00 C ATOM 0 H ILE A 184 -7.499 0.321 0.593 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.889 3.188 0.908 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.944 1.137 1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -7.463 3.154 3.501 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -8.275 1.724 2.896 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.684 2.919 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.567 3.035 1.222 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.636 4.141 2.118 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.360 1.320 5.161 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.552 0.275 3.968 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -5.727 1.728 4.582 1.00 0.00 H new ATOM 190 N LYS A 185 -5.381 2.065 -0.904 1.00 0.00 N ATOM 191 CA LYS A 185 -4.495 2.413 -2.002 1.00 0.00 C ATOM 192 C LYS A 185 -3.507 3.482 -1.535 1.00 0.00 C ATOM 193 O LYS A 185 -3.401 4.544 -2.147 1.00 0.00 O ATOM 194 CB LYS A 185 -5.305 2.819 -3.235 1.00 0.00 C ATOM 195 CG LYS A 185 -5.281 1.716 -4.295 1.00 0.00 C ATOM 196 CD LYS A 185 -4.482 2.155 -5.524 1.00 0.00 C ATOM 197 CE LYS A 185 -3.731 0.973 -6.141 1.00 0.00 C ATOM 198 NZ LYS A 185 -4.534 0.356 -7.221 1.00 0.00 N ATOM 0 H LYS A 185 -5.203 1.153 -0.484 1.00 0.00 H new ATOM 0 HA LYS A 185 -3.907 1.547 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.335 3.027 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -4.899 3.740 -3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -4.841 0.812 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.301 1.467 -4.589 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.155 2.589 -6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -3.773 2.934 -5.242 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.774 1.310 -6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -3.513 0.231 -5.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.010 -0.444 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.437 0.017 -6.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -4.720 1.062 -7.962 1.00 0.00 H new ATOM 212 N GLN A 186 -2.807 3.166 -0.455 1.00 0.00 N ATOM 213 CA GLN A 186 -1.831 4.086 0.101 1.00 0.00 C ATOM 214 C GLN A 186 -0.517 3.356 0.388 1.00 0.00 C ATOM 215 O GLN A 186 0.561 3.879 0.108 1.00 0.00 O ATOM 216 CB GLN A 186 -2.370 4.761 1.364 1.00 0.00 C ATOM 217 CG GLN A 186 -2.421 3.776 2.533 1.00 0.00 C ATOM 218 CD GLN A 186 -1.040 3.613 3.173 1.00 0.00 C ATOM 219 OE1 GLN A 186 -0.071 4.244 2.786 1.00 0.00 O ATOM 220 NE2 GLN A 186 -1.007 2.733 4.170 1.00 0.00 N ATOM 0 H GLN A 186 -2.897 2.284 0.050 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.638 4.867 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -1.737 5.609 1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -3.368 5.155 1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.133 4.129 3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.780 2.808 2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -1.857 2.239 4.443 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -0.132 2.552 4.662 1.00 0.00 H new ATOM 229 N HIS A 187 -0.650 2.162 0.944 1.00 0.00 N ATOM 230 CA HIS A 187 0.513 1.354 1.272 1.00 0.00 C ATOM 231 C HIS A 187 0.992 0.612 0.023 1.00 0.00 C ATOM 232 O HIS A 187 1.886 1.082 -0.679 1.00 0.00 O ATOM 233 CB HIS A 187 0.211 0.415 2.441 1.00 0.00 C ATOM 234 CG HIS A 187 1.023 0.699 3.683 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.749 0.467 4.999 1.00 0.00 N flip ATOM 236 CD2 HIS A 187 2.273 1.291 3.642 1.00 0.00 C flip ATOM 237 CE1 HIS A 187 1.777 0.892 5.722 1.00 0.00 C flip ATOM 238 NE2 HIS A 187 2.723 1.403 4.883 1.00 0.00 N flip ATOM 0 H HIS A 187 -1.546 1.733 1.176 1.00 0.00 H new ATOM 0 HA HIS A 187 1.327 2.000 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -0.848 0.487 2.687 1.00 0.00 H new ATOM 0 HB3 HIS A 187 0.395 -0.612 2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 187 2.793 1.608 2.750 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.852 0.842 6.798 1.00 0.00 H new ATOM 0 HE2 HIS A 187 3.620 1.801 5.162 1.00 0.00 H new ATOM 247 N THR A 188 0.375 -0.536 -0.216 1.00 0.00 N ATOM 248 CA THR A 188 0.727 -1.348 -1.369 1.00 0.00 C ATOM 249 C THR A 188 1.058 -0.458 -2.567 1.00 0.00 C ATOM 250 O THR A 188 1.899 -0.810 -3.393 1.00 0.00 O ATOM 251 CB THR A 188 -0.426 -2.319 -1.632 1.00 0.00 C ATOM 252 OG1 THR A 188 -0.477 -3.125 -0.459 1.00 0.00 O ATOM 253 CG2 THR A 188 -0.111 -3.312 -2.753 1.00 0.00 C ATOM 0 H THR A 188 -0.366 -0.923 0.369 1.00 0.00 H new ATOM 0 HA THR A 188 1.627 -1.933 -1.181 1.00 0.00 H new ATOM 0 HB THR A 188 -1.323 -1.755 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 188 -0.797 -4.022 -0.692 1.00 0.00 H new ATOM 0 HG21 THR A 188 -0.962 -3.978 -2.899 1.00 0.00 H new ATOM 0 HG22 THR A 188 0.086 -2.768 -3.676 1.00 0.00 H new ATOM 0 HG23 THR A 188 0.767 -3.899 -2.483 1.00 0.00 H new ATOM 261 N VAL A 189 0.380 0.678 -2.625 1.00 0.00 N ATOM 262 CA VAL A 189 0.591 1.622 -3.709 1.00 0.00 C ATOM 263 C VAL A 189 2.050 2.086 -3.699 1.00 0.00 C ATOM 264 O VAL A 189 2.763 1.924 -4.688 1.00 0.00 O ATOM 265 CB VAL A 189 -0.404 2.778 -3.600 1.00 0.00 C ATOM 266 CG1 VAL A 189 -0.059 3.895 -4.586 1.00 0.00 C ATOM 267 CG2 VAL A 189 -1.839 2.288 -3.807 1.00 0.00 C ATOM 0 H VAL A 189 -0.317 0.967 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 189 0.408 1.144 -4.671 1.00 0.00 H new ATOM 0 HB VAL A 189 -0.331 3.187 -2.592 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -0.783 4.704 -4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 189 0.940 4.274 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 189 -0.088 3.504 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -2.526 3.130 -3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -1.931 1.840 -4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -2.083 1.545 -3.048 1.00 0.00 H new ATOM 277 N THR A 190 2.449 2.654 -2.570 1.00 0.00 N ATOM 278 CA THR A 190 3.809 3.141 -2.418 1.00 0.00 C ATOM 279 C THR A 190 4.811 2.008 -2.643 1.00 0.00 C ATOM 280 O THR A 190 5.783 2.170 -3.380 1.00 0.00 O ATOM 281 CB THR A 190 3.926 3.791 -1.038 1.00 0.00 C ATOM 282 OG1 THR A 190 4.975 4.744 -1.191 1.00 0.00 O ATOM 283 CG2 THR A 190 4.454 2.823 0.022 1.00 0.00 C ATOM 0 H THR A 190 1.854 2.788 -1.752 1.00 0.00 H new ATOM 0 HA THR A 190 4.045 3.894 -3.170 1.00 0.00 H new ATOM 0 HB THR A 190 2.951 4.169 -0.731 1.00 0.00 H new ATOM 0 HG1 THR A 190 5.117 5.214 -0.343 1.00 0.00 H new ATOM 0 HG21 THR A 190 4.518 3.335 0.982 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.777 1.973 0.108 1.00 0.00 H new ATOM 0 HG23 THR A 190 5.444 2.471 -0.268 1.00 0.00 H new