USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=6 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= -2.6! C(o=-2.2!,f=-2.3!) USER MOD Set 1.2: A 188 THR OG1 : rot 97:sc= 0.378 USER MOD Set 2.1: A 173 ASN : amide:sc= -0.305 K(o=-7.1,f=-4.7) USER MOD Set 2.2: A 177 HIS : no HE2:sc= -4.49! C(o=-7.1!,f=-4.7!) USER MOD Set 2.3: A 187 HIS : no HD1:sc= -2.35 K(o=-7.1,f=-4.7!) USER MOD Single : A 178 ASN : amide:sc= -0.496 K(o=-0.5,f=-2.6) USER MOD Single : A 179 CYS SG : rot -23:sc= 0.0232 USER MOD Single : A 181 ASN : amide:sc= -6.13! C(o=-6.1!,f=-12!) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ -157:sc= -0.0865 (180deg=-0.501) USER MOD Single : A 186 GLN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 2.506 -9.653 2.929 1.00 0.00 N ATOM 2 CA ASN A 173 2.315 -8.217 2.805 1.00 0.00 C ATOM 3 C ASN A 173 2.289 -7.836 1.324 1.00 0.00 C ATOM 4 O ASN A 173 2.843 -8.547 0.486 1.00 0.00 O ATOM 5 CB ASN A 173 3.459 -7.450 3.471 1.00 0.00 C ATOM 6 CG ASN A 173 3.919 -8.152 4.749 1.00 0.00 C ATOM 7 OD1 ASN A 173 3.410 -7.922 5.834 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.910 -9.021 4.563 1.00 0.00 N ATOM 0 HA ASN A 173 1.375 -7.958 3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 173 4.296 -7.364 2.778 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.134 -6.436 3.706 1.00 0.00 H new ATOM 0 HD21 ASN A 173 5.288 -9.541 5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 173 5.292 -9.167 3.628 1.00 0.00 H new ATOM 15 N ASN A 174 1.640 -6.715 1.045 1.00 0.00 N ATOM 16 CA ASN A 174 1.535 -6.231 -0.320 1.00 0.00 C ATOM 17 C ASN A 174 0.469 -7.039 -1.063 1.00 0.00 C ATOM 18 O ASN A 174 -0.485 -6.475 -1.595 1.00 0.00 O ATOM 19 CB ASN A 174 2.860 -6.396 -1.067 1.00 0.00 C ATOM 20 CG ASN A 174 3.252 -5.101 -1.781 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.613 -4.109 -1.169 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.162 -5.165 -3.107 1.00 0.00 N ATOM 0 H ASN A 174 1.182 -6.128 1.742 1.00 0.00 H new ATOM 0 HA ASN A 174 1.271 -5.174 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.644 -6.680 -0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.774 -7.204 -1.793 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.402 -4.352 -3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 174 2.853 -6.027 -3.556 1.00 0.00 H new ATOM 29 N PHE A 175 0.668 -8.350 -1.076 1.00 0.00 N ATOM 30 CA PHE A 175 -0.263 -9.241 -1.743 1.00 0.00 C ATOM 31 C PHE A 175 -1.581 -9.338 -0.971 1.00 0.00 C ATOM 32 O PHE A 175 -2.553 -8.666 -1.310 1.00 0.00 O ATOM 33 CB PHE A 175 0.392 -10.623 -1.785 1.00 0.00 C ATOM 34 CG PHE A 175 1.087 -10.944 -3.110 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.367 -10.989 -4.262 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.426 -11.183 -3.135 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.012 -11.286 -5.492 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.071 -11.479 -4.365 1.00 0.00 C ATOM 39 CZ PHE A 175 2.351 -11.524 -5.518 1.00 0.00 C ATOM 0 H PHE A 175 1.461 -8.815 -0.635 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.485 -8.865 -2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.122 -10.692 -0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.369 -11.380 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.696 -10.799 -4.242 1.00 0.00 H new ATOM 0 HD2 PHE A 175 2.998 -11.148 -2.220 1.00 0.00 H new ATOM 0 HE1 PHE A 175 0.439 -11.323 -6.407 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.134 -11.669 -4.385 1.00 0.00 H new ATOM 0 HZ PHE A 175 2.842 -11.749 -6.453 1.00 0.00 H new ATOM 49 N VAL A 176 -1.569 -10.179 0.053 1.00 0.00 N ATOM 50 CA VAL A 176 -2.751 -10.371 0.876 1.00 0.00 C ATOM 51 C VAL A 176 -3.268 -9.010 1.345 1.00 0.00 C ATOM 52 O VAL A 176 -4.477 -8.796 1.426 1.00 0.00 O ATOM 53 CB VAL A 176 -2.433 -11.321 2.032 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.616 -11.425 2.998 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.027 -12.702 1.513 1.00 0.00 C ATOM 0 H VAL A 176 -0.760 -10.735 0.331 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.548 -10.839 0.298 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.587 -10.908 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.364 -12.106 3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.839 -10.440 3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.489 -11.803 2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.807 -13.357 2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.844 -13.125 0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.141 -12.609 0.885 1.00 0.00 H new ATOM 65 N HIS A 177 -2.328 -8.125 1.640 1.00 0.00 N ATOM 66 CA HIS A 177 -2.673 -6.790 2.098 1.00 0.00 C ATOM 67 C HIS A 177 -3.469 -6.065 1.012 1.00 0.00 C ATOM 68 O HIS A 177 -4.170 -5.093 1.294 1.00 0.00 O ATOM 69 CB HIS A 177 -1.422 -6.022 2.529 1.00 0.00 C ATOM 70 CG HIS A 177 -0.686 -6.649 3.690 1.00 0.00 C ATOM 71 ND1 HIS A 177 0.274 -5.973 4.422 1.00 0.00 N ATOM 72 CD2 HIS A 177 -0.782 -7.893 4.239 1.00 0.00 C ATOM 73 CE1 HIS A 177 0.731 -6.784 5.365 1.00 0.00 C ATOM 74 NE2 HIS A 177 0.075 -7.974 5.249 1.00 0.00 N ATOM 0 H HIS A 177 -1.327 -8.306 1.571 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.308 -6.858 2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -0.743 -5.947 1.679 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.707 -5.005 2.799 1.00 0.00 H new ATOM 0 HD1 HIS A 177 0.578 -5.013 4.263 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.444 -8.680 3.908 1.00 0.00 H new ATOM 0 HE1 HIS A 177 1.489 -6.545 6.096 1.00 0.00 H new ATOM 83 N ASN A 178 -3.335 -6.564 -0.208 1.00 0.00 N ATOM 84 CA ASN A 178 -4.033 -5.975 -1.338 1.00 0.00 C ATOM 85 C ASN A 178 -5.499 -5.745 -0.963 1.00 0.00 C ATOM 86 O ASN A 178 -6.013 -4.638 -1.106 1.00 0.00 O ATOM 87 CB ASN A 178 -3.996 -6.905 -2.552 1.00 0.00 C ATOM 88 CG ASN A 178 -4.724 -6.280 -3.744 1.00 0.00 C ATOM 89 OD1 ASN A 178 -4.772 -5.073 -3.912 1.00 0.00 O ATOM 90 ND2 ASN A 178 -5.288 -7.167 -4.560 1.00 0.00 N ATOM 0 H ASN A 178 -2.753 -7.370 -0.439 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.540 -5.036 -1.587 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.961 -7.115 -2.823 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.459 -7.859 -2.298 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -5.798 -6.849 -5.384 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.210 -8.164 -4.361 1.00 0.00 H new ATOM 97 N CYS A 179 -6.130 -6.811 -0.492 1.00 0.00 N ATOM 98 CA CYS A 179 -7.526 -6.739 -0.096 1.00 0.00 C ATOM 99 C CYS A 179 -7.712 -5.502 0.786 1.00 0.00 C ATOM 100 O CYS A 179 -8.748 -4.842 0.724 1.00 0.00 O ATOM 101 CB CYS A 179 -7.981 -8.018 0.611 1.00 0.00 C ATOM 102 SG CYS A 179 -9.769 -7.924 0.986 1.00 0.00 S ATOM 0 H CYS A 179 -5.700 -7.729 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.154 -6.650 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.778 -8.884 -0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.415 -8.155 1.532 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.139 -6.678 1.025 1.00 0.00 H new ATOM 108 N VAL A 180 -6.693 -5.227 1.586 1.00 0.00 N ATOM 109 CA VAL A 180 -6.731 -4.081 2.479 1.00 0.00 C ATOM 110 C VAL A 180 -6.307 -2.828 1.712 1.00 0.00 C ATOM 111 O VAL A 180 -6.752 -1.724 2.025 1.00 0.00 O ATOM 112 CB VAL A 180 -5.865 -4.350 3.711 1.00 0.00 C ATOM 113 CG1 VAL A 180 -6.099 -3.288 4.788 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.116 -5.754 4.262 1.00 0.00 C ATOM 0 H VAL A 180 -5.836 -5.778 1.635 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.745 -3.912 2.841 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.820 -4.293 3.405 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -5.471 -3.503 5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.846 -2.305 4.391 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -7.147 -3.299 5.088 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.488 -5.919 5.137 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.164 -5.852 4.544 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -5.875 -6.493 3.498 1.00 0.00 H new ATOM 124 N ASN A 181 -5.453 -3.039 0.722 1.00 0.00 N ATOM 125 CA ASN A 181 -4.964 -1.939 -0.093 1.00 0.00 C ATOM 126 C ASN A 181 -6.151 -1.220 -0.736 1.00 0.00 C ATOM 127 O ASN A 181 -6.296 -0.006 -0.595 1.00 0.00 O ATOM 128 CB ASN A 181 -4.056 -2.446 -1.214 1.00 0.00 C ATOM 129 CG ASN A 181 -3.450 -1.281 -1.999 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.203 -0.207 -1.474 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.225 -1.550 -3.282 1.00 0.00 N ATOM 0 H ASN A 181 -5.087 -3.956 0.465 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.399 -1.266 0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.259 -3.058 -0.792 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.627 -3.085 -1.888 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.823 -0.836 -3.890 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.455 -2.470 -3.658 1.00 0.00 H new ATOM 138 N ILE A 182 -6.971 -1.997 -1.427 1.00 0.00 N ATOM 139 CA ILE A 182 -8.140 -1.449 -2.091 1.00 0.00 C ATOM 140 C ILE A 182 -8.789 -0.398 -1.189 1.00 0.00 C ATOM 141 O ILE A 182 -9.398 0.552 -1.675 1.00 0.00 O ATOM 142 CB ILE A 182 -9.092 -2.571 -2.512 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.526 -3.357 -3.697 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.490 -2.023 -2.805 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.565 -4.448 -3.220 1.00 0.00 C ATOM 0 H ILE A 182 -6.848 -3.003 -1.541 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.852 -0.943 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.186 -3.268 -1.679 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.342 -3.807 -4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.006 -2.679 -4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.147 -2.841 -3.102 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.888 -1.545 -1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.433 -1.293 -3.612 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.176 -4.992 -4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.738 -3.992 -2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.095 -5.138 -2.563 1.00 0.00 H new ATOM 157 N THR A 183 -8.636 -0.606 0.111 1.00 0.00 N ATOM 158 CA THR A 183 -9.199 0.312 1.086 1.00 0.00 C ATOM 159 C THR A 183 -8.207 1.435 1.397 1.00 0.00 C ATOM 160 O THR A 183 -8.588 2.603 1.464 1.00 0.00 O ATOM 161 CB THR A 183 -9.604 -0.498 2.319 1.00 0.00 C ATOM 162 OG1 THR A 183 -10.290 -1.627 1.783 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.662 0.212 3.166 1.00 0.00 C ATOM 0 H THR A 183 -8.131 -1.396 0.511 1.00 0.00 H new ATOM 0 HA THR A 183 -10.089 0.806 0.696 1.00 0.00 H new ATOM 0 HB THR A 183 -8.722 -0.694 2.929 1.00 0.00 H new ATOM 0 HG1 THR A 183 -10.586 -2.207 2.515 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.913 -0.406 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.271 1.170 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.557 0.379 2.566 1.00 0.00 H new ATOM 171 N ILE A 184 -6.955 1.043 1.577 1.00 0.00 N ATOM 172 CA ILE A 184 -5.906 2.002 1.878 1.00 0.00 C ATOM 173 C ILE A 184 -5.749 2.966 0.700 1.00 0.00 C ATOM 174 O ILE A 184 -5.646 4.176 0.894 1.00 0.00 O ATOM 175 CB ILE A 184 -4.613 1.279 2.258 1.00 0.00 C ATOM 176 CG1 ILE A 184 -4.703 0.699 3.671 1.00 0.00 C ATOM 177 CG2 ILE A 184 -3.401 2.199 2.092 1.00 0.00 C ATOM 178 CD1 ILE A 184 -3.567 -0.294 3.930 1.00 0.00 C ATOM 0 H ILE A 184 -6.643 0.074 1.520 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.176 2.602 2.747 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.477 0.441 1.574 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -4.659 1.506 4.403 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -5.663 0.201 3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -2.495 1.660 2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.329 2.521 1.053 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -3.515 3.071 2.736 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -3.655 -0.691 4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -3.628 -1.112 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -2.608 0.213 3.821 1.00 0.00 H new ATOM 190 N LYS A 185 -5.736 2.393 -0.494 1.00 0.00 N ATOM 191 CA LYS A 185 -5.593 3.186 -1.703 1.00 0.00 C ATOM 192 C LYS A 185 -4.137 3.633 -1.846 1.00 0.00 C ATOM 193 O LYS A 185 -3.857 4.667 -2.451 1.00 0.00 O ATOM 194 CB LYS A 185 -6.595 4.344 -1.706 1.00 0.00 C ATOM 195 CG LYS A 185 -7.616 4.181 -2.833 1.00 0.00 C ATOM 196 CD LYS A 185 -6.989 4.501 -4.192 1.00 0.00 C ATOM 197 CE LYS A 185 -7.902 4.055 -5.336 1.00 0.00 C ATOM 198 NZ LYS A 185 -8.035 2.582 -5.351 1.00 0.00 N ATOM 0 H LYS A 185 -5.822 1.389 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.830 2.586 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.110 4.386 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.064 5.289 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.999 3.161 -2.837 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -8.466 4.840 -2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.803 5.572 -4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -6.023 4.003 -4.277 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.885 4.513 -5.224 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.496 4.399 -6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -8.307 2.268 -6.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -7.126 2.149 -5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.765 2.292 -4.669 1.00 0.00 H new ATOM 212 N GLN A 186 -3.248 2.833 -1.277 1.00 0.00 N ATOM 213 CA GLN A 186 -1.826 3.133 -1.333 1.00 0.00 C ATOM 214 C GLN A 186 -1.007 1.850 -1.187 1.00 0.00 C ATOM 215 O GLN A 186 -0.043 1.637 -1.920 1.00 0.00 O ATOM 216 CB GLN A 186 -1.440 4.156 -0.264 1.00 0.00 C ATOM 217 CG GLN A 186 -1.522 5.582 -0.814 1.00 0.00 C ATOM 218 CD GLN A 186 -1.041 6.599 0.223 1.00 0.00 C ATOM 219 OE1 GLN A 186 -0.213 7.453 -0.046 1.00 0.00 O ATOM 220 NE2 GLN A 186 -1.603 6.457 1.420 1.00 0.00 N ATOM 0 H GLN A 186 -3.484 1.977 -0.775 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.605 3.572 -2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.102 4.056 0.596 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.428 3.956 0.087 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.916 5.663 -1.716 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.550 5.807 -1.099 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -2.290 5.720 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -1.347 7.086 2.181 1.00 0.00 H new ATOM 229 N HIS A 187 -1.420 1.028 -0.232 1.00 0.00 N ATOM 230 CA HIS A 187 -0.735 -0.229 0.020 1.00 0.00 C ATOM 231 C HIS A 187 -0.335 -0.873 -1.309 1.00 0.00 C ATOM 232 O HIS A 187 -0.960 -0.619 -2.338 1.00 0.00 O ATOM 233 CB HIS A 187 -1.594 -1.150 0.890 1.00 0.00 C ATOM 234 CG HIS A 187 -0.860 -1.738 2.071 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.520 -1.762 2.161 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.331 -2.323 3.211 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.855 -2.338 3.306 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.293 -2.685 3.956 1.00 0.00 N ATOM 0 H HIS A 187 -2.219 1.208 0.376 1.00 0.00 H new ATOM 0 HA HIS A 187 0.180 -0.042 0.582 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.456 -0.590 1.253 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.978 -1.962 0.273 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.371 -2.467 3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.861 -2.504 3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.345 -3.146 4.864 1.00 0.00 H new ATOM 247 N THR A 188 0.704 -1.691 -1.245 1.00 0.00 N ATOM 248 CA THR A 188 1.196 -2.372 -2.431 1.00 0.00 C ATOM 249 C THR A 188 2.035 -1.419 -3.284 1.00 0.00 C ATOM 250 O THR A 188 3.171 -1.731 -3.635 1.00 0.00 O ATOM 251 CB THR A 188 -0.008 -2.954 -3.173 1.00 0.00 C ATOM 252 OG1 THR A 188 0.390 -4.285 -3.491 1.00 0.00 O ATOM 253 CG2 THR A 188 -0.229 -2.296 -4.537 1.00 0.00 C ATOM 0 H THR A 188 1.220 -1.898 -0.390 1.00 0.00 H new ATOM 0 HA THR A 188 1.863 -3.193 -2.169 1.00 0.00 H new ATOM 0 HB THR A 188 -0.903 -2.834 -2.562 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.037 -4.902 -2.816 1.00 0.00 H new ATOM 0 HG21 THR A 188 -1.096 -2.746 -5.022 1.00 0.00 H new ATOM 0 HG22 THR A 188 -0.402 -1.228 -4.402 1.00 0.00 H new ATOM 0 HG23 THR A 188 0.653 -2.445 -5.160 1.00 0.00 H new ATOM 261 N VAL A 189 1.441 -0.276 -3.594 1.00 0.00 N ATOM 262 CA VAL A 189 2.119 0.726 -4.399 1.00 0.00 C ATOM 263 C VAL A 189 3.296 1.300 -3.608 1.00 0.00 C ATOM 264 O VAL A 189 4.444 1.207 -4.040 1.00 0.00 O ATOM 265 CB VAL A 189 1.124 1.796 -4.851 1.00 0.00 C ATOM 266 CG1 VAL A 189 1.851 3.012 -5.429 1.00 0.00 C ATOM 267 CG2 VAL A 189 0.124 1.225 -5.859 1.00 0.00 C ATOM 0 H VAL A 189 0.497 -0.021 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 189 2.525 0.276 -5.305 1.00 0.00 H new ATOM 0 HB VAL A 189 0.565 2.125 -3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.120 3.758 -5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.504 3.441 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 189 2.448 2.705 -6.288 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -0.572 2.007 -6.164 1.00 0.00 H new ATOM 0 HG22 VAL A 189 0.660 0.855 -6.733 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -0.429 0.406 -5.399 1.00 0.00 H new ATOM 277 N THR A 190 2.971 1.881 -2.462 1.00 0.00 N ATOM 278 CA THR A 190 3.986 2.469 -1.607 1.00 0.00 C ATOM 279 C THR A 190 5.111 1.466 -1.347 1.00 0.00 C ATOM 280 O THR A 190 6.285 1.781 -1.537 1.00 0.00 O ATOM 281 CB THR A 190 3.301 2.960 -0.329 1.00 0.00 C ATOM 282 OG1 THR A 190 4.306 3.728 0.329 1.00 0.00 O ATOM 283 CG2 THR A 190 3.002 1.822 0.649 1.00 0.00 C ATOM 0 H THR A 190 2.018 1.957 -2.106 1.00 0.00 H new ATOM 0 HA THR A 190 4.461 3.324 -2.087 1.00 0.00 H new ATOM 0 HB THR A 190 2.373 3.470 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.947 4.086 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.516 2.224 1.538 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.343 1.096 0.172 1.00 0.00 H new ATOM 0 HG23 THR A 190 3.934 1.333 0.934 1.00 0.00 H new