USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 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 181 ASN : amide:sc= -3.01 K(o=-2.6,f=-5.1!) USER MOD Set 1.2: A 188 THR OG1 : rot -143:sc= 0.416 USER MOD Set 2.1: A 174 ASN : amide:sc= -6.82! C(o=-8.6!,f=-10!) USER MOD Set 2.2: A 187 HIS : no HD1:sc= -1.79 K(o=-8.6,f=-10!) USER MOD Single : A 173 ASN : amide:sc= -1.77 K(o=-1.8,f=-0.25) USER MOD Single : A 177 HIS : no HD1:sc= -2.92! C(o=-2.9!,f=-2.4!) USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 179 CYS SG : rot -16:sc= 0.0657 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 186 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.267 -8.269 5.285 1.00 0.00 N ATOM 2 CA ASN A 173 0.661 -7.035 4.817 1.00 0.00 C ATOM 3 C ASN A 173 1.238 -6.675 3.446 1.00 0.00 C ATOM 4 O ASN A 173 2.164 -7.328 2.968 1.00 0.00 O ATOM 5 CB ASN A 173 0.959 -5.878 5.773 1.00 0.00 C ATOM 6 CG ASN A 173 2.252 -6.130 6.551 1.00 0.00 C ATOM 7 OD1 ASN A 173 2.324 -5.959 7.757 1.00 0.00 O ATOM 8 ND2 ASN A 173 3.266 -6.543 5.797 1.00 0.00 N ATOM 0 HA ASN A 173 -0.417 -7.189 4.761 1.00 0.00 H new ATOM 0 HB2 ASN A 173 1.044 -4.949 5.210 1.00 0.00 H new ATOM 0 HB3 ASN A 173 0.130 -5.754 6.469 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.172 -6.737 6.223 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.138 -6.666 4.793 1.00 0.00 H new ATOM 15 N ASN A 174 0.665 -5.639 2.852 1.00 0.00 N ATOM 16 CA ASN A 174 1.110 -5.185 1.546 1.00 0.00 C ATOM 17 C ASN A 174 0.655 -6.185 0.481 1.00 0.00 C ATOM 18 O ASN A 174 -0.046 -5.819 -0.461 1.00 0.00 O ATOM 19 CB ASN A 174 2.636 -5.092 1.485 1.00 0.00 C ATOM 20 CG ASN A 174 3.087 -4.226 0.307 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.202 -3.015 0.401 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.333 -4.912 -0.805 1.00 0.00 N ATOM 0 H ASN A 174 -0.104 -5.101 3.251 1.00 0.00 H new ATOM 0 HA ASN A 174 0.681 -4.199 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.016 -4.671 2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 174 3.061 -6.091 1.390 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.638 -4.425 -1.648 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.217 -5.925 -0.815 1.00 0.00 H new ATOM 29 N PHE A 175 1.074 -7.429 0.666 1.00 0.00 N ATOM 30 CA PHE A 175 0.717 -8.484 -0.268 1.00 0.00 C ATOM 31 C PHE A 175 -0.748 -8.892 -0.101 1.00 0.00 C ATOM 32 O PHE A 175 -1.609 -8.450 -0.860 1.00 0.00 O ATOM 33 CB PHE A 175 1.609 -9.686 0.056 1.00 0.00 C ATOM 34 CG PHE A 175 2.835 -9.812 -0.850 1.00 0.00 C ATOM 35 CD1 PHE A 175 3.918 -9.015 -0.643 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.844 -10.721 -1.862 1.00 0.00 C ATOM 37 CE1 PHE A 175 5.057 -9.131 -1.484 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.982 -10.838 -2.702 1.00 0.00 C ATOM 39 CZ PHE A 175 5.065 -10.041 -2.495 1.00 0.00 C ATOM 0 H PHE A 175 1.656 -7.730 1.448 1.00 0.00 H new ATOM 0 HA PHE A 175 0.855 -8.138 -1.292 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.941 -9.610 1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 175 1.016 -10.597 -0.023 1.00 0.00 H new ATOM 0 HD1 PHE A 175 3.912 -8.294 0.161 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.985 -11.354 -2.026 1.00 0.00 H new ATOM 0 HE1 PHE A 175 5.916 -8.497 -1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.988 -11.560 -3.505 1.00 0.00 H new ATOM 0 HZ PHE A 175 5.931 -10.131 -3.134 1.00 0.00 H new ATOM 49 N VAL A 176 -0.985 -9.732 0.896 1.00 0.00 N ATOM 50 CA VAL A 176 -2.331 -10.204 1.171 1.00 0.00 C ATOM 51 C VAL A 176 -3.221 -9.013 1.533 1.00 0.00 C ATOM 52 O VAL A 176 -4.297 -8.842 0.961 1.00 0.00 O ATOM 53 CB VAL A 176 -2.298 -11.277 2.261 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.677 -11.911 2.451 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.243 -12.342 1.949 1.00 0.00 C ATOM 0 H VAL A 176 -0.268 -10.097 1.523 1.00 0.00 H new ATOM 0 HA VAL A 176 -2.759 -10.673 0.285 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.021 -10.794 3.198 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.624 -12.670 3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.394 -11.143 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.997 -12.373 1.517 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.240 -13.093 2.739 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -1.477 -12.818 0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.260 -11.874 1.889 1.00 0.00 H new ATOM 65 N HIS A 177 -2.740 -8.222 2.480 1.00 0.00 N ATOM 66 CA HIS A 177 -3.479 -7.052 2.924 1.00 0.00 C ATOM 67 C HIS A 177 -3.922 -6.233 1.711 1.00 0.00 C ATOM 68 O HIS A 177 -4.881 -5.467 1.791 1.00 0.00 O ATOM 69 CB HIS A 177 -2.654 -6.235 3.921 1.00 0.00 C ATOM 70 CG HIS A 177 -2.695 -6.766 5.334 1.00 0.00 C ATOM 71 ND1 HIS A 177 -3.125 -6.006 6.409 1.00 0.00 N ATOM 72 CD2 HIS A 177 -2.360 -7.989 5.837 1.00 0.00 C ATOM 73 CE1 HIS A 177 -3.045 -6.747 7.503 1.00 0.00 C ATOM 74 NE2 HIS A 177 -2.570 -7.975 7.147 1.00 0.00 N ATOM 0 H HIS A 177 -1.848 -8.368 2.952 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.378 -7.366 3.455 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.618 -6.209 3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -3.016 -5.207 3.920 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.987 -8.826 5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -3.309 -6.434 8.502 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -2.404 -8.755 7.783 1.00 0.00 H new ATOM 83 N ASN A 178 -3.202 -6.423 0.614 1.00 0.00 N ATOM 84 CA ASN A 178 -3.511 -5.712 -0.615 1.00 0.00 C ATOM 85 C ASN A 178 -5.023 -5.724 -0.842 1.00 0.00 C ATOM 86 O ASN A 178 -5.635 -4.673 -1.029 1.00 0.00 O ATOM 87 CB ASN A 178 -2.846 -6.381 -1.820 1.00 0.00 C ATOM 88 CG ASN A 178 -3.143 -5.610 -3.108 1.00 0.00 C ATOM 89 OD1 ASN A 178 -3.060 -4.394 -3.168 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.493 -6.383 -4.132 1.00 0.00 N ATOM 0 H ASN A 178 -2.407 -7.058 0.551 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.138 -4.692 -0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -1.769 -6.433 -1.663 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -3.204 -7.406 -1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.712 -5.964 -5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -3.543 -7.395 -4.013 1.00 0.00 H new ATOM 97 N CYS A 179 -5.583 -6.924 -0.817 1.00 0.00 N ATOM 98 CA CYS A 179 -7.012 -7.088 -1.017 1.00 0.00 C ATOM 99 C CYS A 179 -7.737 -6.004 -0.216 1.00 0.00 C ATOM 100 O CYS A 179 -8.736 -5.450 -0.674 1.00 0.00 O ATOM 101 CB CYS A 179 -7.482 -8.493 -0.632 1.00 0.00 C ATOM 102 SG CYS A 179 -9.305 -8.598 -0.751 1.00 0.00 S ATOM 0 H CYS A 179 -5.072 -7.793 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 179 -7.248 -6.976 -2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.023 -9.232 -1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.162 -8.727 0.383 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.807 -7.399 -0.788 1.00 0.00 H new ATOM 108 N VAL A 180 -7.206 -5.734 0.967 1.00 0.00 N ATOM 109 CA VAL A 180 -7.790 -4.726 1.837 1.00 0.00 C ATOM 110 C VAL A 180 -7.225 -3.353 1.468 1.00 0.00 C ATOM 111 O VAL A 180 -7.925 -2.345 1.559 1.00 0.00 O ATOM 112 CB VAL A 180 -7.551 -5.098 3.302 1.00 0.00 C ATOM 113 CG1 VAL A 180 -8.014 -3.976 4.235 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.237 -6.419 3.651 1.00 0.00 C ATOM 0 H VAL A 180 -6.378 -6.195 1.344 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.870 -4.681 1.700 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.478 -5.230 3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.833 -4.266 5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.460 -3.065 4.011 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.079 -3.798 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -8.051 -6.660 4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.310 -6.327 3.485 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.839 -7.213 3.020 1.00 0.00 H new ATOM 124 N ASN A 181 -5.964 -3.356 1.062 1.00 0.00 N ATOM 125 CA ASN A 181 -5.298 -2.122 0.680 1.00 0.00 C ATOM 126 C ASN A 181 -6.092 -1.443 -0.437 1.00 0.00 C ATOM 127 O ASN A 181 -6.246 -0.224 -0.441 1.00 0.00 O ATOM 128 CB ASN A 181 -3.886 -2.398 0.156 1.00 0.00 C ATOM 129 CG ASN A 181 -3.112 -1.094 -0.046 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.219 -0.153 0.723 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.329 -1.091 -1.121 1.00 0.00 N ATOM 0 H ASN A 181 -5.386 -4.193 0.989 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.238 -1.484 1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.352 -3.037 0.859 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -3.944 -2.941 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.771 -0.266 -1.343 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.286 -1.913 -1.723 1.00 0.00 H new ATOM 138 N ILE A 182 -6.575 -2.263 -1.360 1.00 0.00 N ATOM 139 CA ILE A 182 -7.349 -1.757 -2.480 1.00 0.00 C ATOM 140 C ILE A 182 -8.285 -0.652 -1.988 1.00 0.00 C ATOM 141 O ILE A 182 -8.095 0.519 -2.316 1.00 0.00 O ATOM 142 CB ILE A 182 -8.070 -2.903 -3.193 1.00 0.00 C ATOM 143 CG1 ILE A 182 -7.104 -3.694 -4.076 1.00 0.00 C ATOM 144 CG2 ILE A 182 -9.275 -2.385 -3.982 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.065 -5.167 -3.663 1.00 0.00 C ATOM 0 H ILE A 182 -6.445 -3.275 -1.354 1.00 0.00 H new ATOM 0 HA ILE A 182 -6.693 -1.310 -3.227 1.00 0.00 H new ATOM 0 HB ILE A 182 -8.450 -3.590 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -7.410 -3.613 -5.119 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -6.105 -3.265 -4.003 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -9.770 -3.219 -4.479 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -9.975 -1.901 -3.301 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -8.939 -1.665 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -6.371 -5.707 -4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.736 -5.246 -2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.061 -5.599 -3.761 1.00 0.00 H new ATOM 157 N THR A 183 -9.277 -1.061 -1.211 1.00 0.00 N ATOM 158 CA THR A 183 -10.243 -0.120 -0.671 1.00 0.00 C ATOM 159 C THR A 183 -9.546 1.172 -0.241 1.00 0.00 C ATOM 160 O THR A 183 -10.147 2.244 -0.266 1.00 0.00 O ATOM 161 CB THR A 183 -10.994 -0.814 0.466 1.00 0.00 C ATOM 162 OG1 THR A 183 -12.213 -1.245 -0.134 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.440 0.164 1.556 1.00 0.00 C ATOM 0 H THR A 183 -9.433 -2.033 -0.942 1.00 0.00 H new ATOM 0 HA THR A 183 -10.971 0.177 -1.426 1.00 0.00 H new ATOM 0 HB THR A 183 -10.357 -1.582 0.906 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.761 -1.707 0.534 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.968 -0.380 2.339 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.566 0.657 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.104 0.913 1.124 1.00 0.00 H new ATOM 171 N ILE A 184 -8.287 1.026 0.146 1.00 0.00 N ATOM 172 CA ILE A 184 -7.501 2.168 0.581 1.00 0.00 C ATOM 173 C ILE A 184 -6.773 2.770 -0.622 1.00 0.00 C ATOM 174 O ILE A 184 -7.187 3.799 -1.152 1.00 0.00 O ATOM 175 CB ILE A 184 -6.570 1.771 1.729 1.00 0.00 C ATOM 176 CG1 ILE A 184 -7.337 1.675 3.049 1.00 0.00 C ATOM 177 CG2 ILE A 184 -5.381 2.728 1.826 1.00 0.00 C ATOM 178 CD1 ILE A 184 -6.661 0.692 4.006 1.00 0.00 C ATOM 0 H ILE A 184 -7.792 0.134 0.167 1.00 0.00 H new ATOM 0 HA ILE A 184 -8.150 2.947 0.982 1.00 0.00 H new ATOM 0 HB ILE A 184 -6.169 0.780 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -7.393 2.660 3.513 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -8.361 1.354 2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.735 2.424 2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.817 2.703 0.894 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.743 3.741 2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.227 0.643 4.936 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.628 -0.297 3.549 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -5.646 1.028 4.216 1.00 0.00 H new ATOM 190 N LYS A 185 -5.699 2.101 -1.017 1.00 0.00 N ATOM 191 CA LYS A 185 -4.908 2.557 -2.148 1.00 0.00 C ATOM 192 C LYS A 185 -3.866 3.568 -1.663 1.00 0.00 C ATOM 193 O LYS A 185 -3.816 4.696 -2.150 1.00 0.00 O ATOM 194 CB LYS A 185 -5.817 3.095 -3.255 1.00 0.00 C ATOM 195 CG LYS A 185 -5.296 2.693 -4.637 1.00 0.00 C ATOM 196 CD LYS A 185 -6.336 1.866 -5.395 1.00 0.00 C ATOM 197 CE LYS A 185 -5.764 1.345 -6.716 1.00 0.00 C ATOM 198 NZ LYS A 185 -4.997 0.100 -6.494 1.00 0.00 N ATOM 0 H LYS A 185 -5.358 1.247 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.362 1.724 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.828 2.712 -3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.876 4.181 -3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.048 3.586 -5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.376 2.118 -4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -6.659 1.027 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -7.218 2.476 -5.591 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.574 1.159 -7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.119 2.101 -7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.616 -0.239 -7.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.213 0.288 -5.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -5.622 -0.625 -6.088 1.00 0.00 H new ATOM 212 N GLN A 186 -3.061 3.127 -0.708 1.00 0.00 N ATOM 213 CA GLN A 186 -2.024 3.977 -0.152 1.00 0.00 C ATOM 214 C GLN A 186 -0.809 3.140 0.253 1.00 0.00 C ATOM 215 O GLN A 186 0.315 3.434 -0.149 1.00 0.00 O ATOM 216 CB GLN A 186 -2.554 4.784 1.036 1.00 0.00 C ATOM 217 CG GLN A 186 -3.203 6.088 0.568 1.00 0.00 C ATOM 218 CD GLN A 186 -3.425 7.042 1.743 1.00 0.00 C ATOM 219 OE1 GLN A 186 -2.649 7.949 1.994 1.00 0.00 O ATOM 220 NE2 GLN A 186 -4.525 6.788 2.446 1.00 0.00 N ATOM 0 H GLN A 186 -3.107 2.191 -0.305 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.713 4.684 -0.921 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.282 4.189 1.588 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.737 5.006 1.723 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.569 6.566 -0.179 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.156 5.871 0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -5.132 6.012 2.181 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -4.762 7.369 3.250 1.00 0.00 H new ATOM 229 N HIS A 187 -1.078 2.111 1.045 1.00 0.00 N ATOM 230 CA HIS A 187 -0.021 1.228 1.507 1.00 0.00 C ATOM 231 C HIS A 187 0.768 0.698 0.309 1.00 0.00 C ATOM 232 O HIS A 187 1.592 1.412 -0.261 1.00 0.00 O ATOM 233 CB HIS A 187 -0.592 0.110 2.383 1.00 0.00 C ATOM 234 CG HIS A 187 0.445 -0.867 2.885 1.00 0.00 C ATOM 235 ND1 HIS A 187 1.796 -0.727 2.623 1.00 0.00 N ATOM 236 CD2 HIS A 187 0.313 -1.997 3.636 1.00 0.00 C ATOM 237 CE1 HIS A 187 2.440 -1.733 3.194 1.00 0.00 C ATOM 238 NE2 HIS A 187 1.519 -2.521 3.821 1.00 0.00 N ATOM 0 H HIS A 187 -2.012 1.870 1.378 1.00 0.00 H new ATOM 0 HA HIS A 187 0.674 1.785 2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.100 0.556 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.345 -0.435 1.814 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -0.615 -2.398 4.016 1.00 0.00 H new ATOM 0 HE1 HIS A 187 3.507 -1.901 3.168 1.00 0.00 H new ATOM 0 HE2 HIS A 187 1.723 -3.372 4.345 1.00 0.00 H new ATOM 247 N THR A 188 0.487 -0.549 -0.038 1.00 0.00 N ATOM 248 CA THR A 188 1.161 -1.183 -1.159 1.00 0.00 C ATOM 249 C THR A 188 1.426 -0.163 -2.268 1.00 0.00 C ATOM 250 O THR A 188 2.440 -0.243 -2.960 1.00 0.00 O ATOM 251 CB THR A 188 0.306 -2.368 -1.615 1.00 0.00 C ATOM 252 OG1 THR A 188 -0.223 -2.901 -0.404 1.00 0.00 O ATOM 253 CG2 THR A 188 1.147 -3.509 -2.189 1.00 0.00 C ATOM 0 H THR A 188 -0.198 -1.137 0.437 1.00 0.00 H new ATOM 0 HA THR A 188 2.141 -1.562 -0.869 1.00 0.00 H new ATOM 0 HB THR A 188 -0.410 -2.032 -2.365 1.00 0.00 H new ATOM 0 HG1 THR A 188 -0.253 -3.879 -0.463 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.492 -4.324 -2.497 1.00 0.00 H new ATOM 0 HG22 THR A 188 1.709 -3.149 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 188 1.840 -3.868 -1.428 1.00 0.00 H new ATOM 261 N VAL A 189 0.498 0.772 -2.402 1.00 0.00 N ATOM 262 CA VAL A 189 0.619 1.807 -3.415 1.00 0.00 C ATOM 263 C VAL A 189 2.038 2.382 -3.384 1.00 0.00 C ATOM 264 O VAL A 189 2.672 2.533 -4.426 1.00 0.00 O ATOM 265 CB VAL A 189 -0.460 2.871 -3.207 1.00 0.00 C ATOM 266 CG1 VAL A 189 -0.036 4.210 -3.817 1.00 0.00 C ATOM 267 CG2 VAL A 189 -1.802 2.410 -3.781 1.00 0.00 C ATOM 0 H VAL A 189 -0.341 0.835 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 189 0.458 1.389 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 189 -0.585 3.015 -2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -0.821 4.949 -3.655 1.00 0.00 H new ATOM 0 HG12 VAL A 189 0.885 4.550 -3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 189 0.130 4.086 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -2.552 3.185 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -1.696 2.224 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -2.115 1.493 -3.282 1.00 0.00 H new ATOM 277 N THR A 190 2.493 2.685 -2.178 1.00 0.00 N ATOM 278 CA THR A 190 3.824 3.238 -1.998 1.00 0.00 C ATOM 279 C THR A 190 4.887 2.198 -2.355 1.00 0.00 C ATOM 280 O THR A 190 5.795 2.476 -3.137 1.00 0.00 O ATOM 281 CB THR A 190 3.933 3.749 -0.560 1.00 0.00 C ATOM 282 OG1 THR A 190 5.044 4.641 -0.591 1.00 0.00 O ATOM 283 CG2 THR A 190 4.362 2.655 0.420 1.00 0.00 C ATOM 0 H THR A 190 1.964 2.558 -1.315 1.00 0.00 H new ATOM 0 HA THR A 190 3.997 4.078 -2.671 1.00 0.00 H new ATOM 0 HB THR A 190 2.973 4.160 -0.248 1.00 0.00 H new ATOM 0 HG1 THR A 190 5.185 5.020 0.302 1.00 0.00 H new ATOM 0 HG21 THR A 190 4.424 3.071 1.426 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.631 1.847 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 190 5.338 2.267 0.127 1.00 0.00 H new