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 186 GLN : amide:sc= -4.19 K(o=-4.1,f=-4.7!) USER MOD Set 1.2: A 190 THR OG1 : rot 180:sc= 0.122 USER MOD Set 2.1: A 177 HIS :FLIP no HD1:sc= -6.72! C(o=-7.6!,f=-6.8!) USER MOD Set 2.2: A 181 ASN :FLIP amide:sc= -0.0383 F(o=-11!,f=-6.8) USER MOD Single : A 173 ASN : amide:sc= -0.422 K(o=-0.42,f=-2.7!) USER MOD Single : A 174 ASN : amide:sc= -1.17 K(o=-1.2,f=-4.1!) USER MOD Single : A 178 ASN : amide:sc= -0.376 X(o=-0.38,f=-0.37) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 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 187 HIS : no HD1:sc= -3.88 K(o=-3.9,f=-5.5!) USER MOD Single : A 188 THR OG1 : rot -79:sc= -1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 3.512 -7.549 2.773 1.00 0.00 N ATOM 2 CA ASN A 173 2.160 -7.247 3.212 1.00 0.00 C ATOM 3 C ASN A 173 1.298 -6.900 1.997 1.00 0.00 C ATOM 4 O ASN A 173 0.083 -6.750 2.115 1.00 0.00 O ATOM 5 CB ASN A 173 2.144 -6.047 4.162 1.00 0.00 C ATOM 6 CG ASN A 173 1.500 -6.415 5.500 1.00 0.00 C ATOM 7 OD1 ASN A 173 0.929 -7.480 5.672 1.00 0.00 O ATOM 8 ND2 ASN A 173 1.622 -5.477 6.435 1.00 0.00 N ATOM 0 HA ASN A 173 1.771 -8.123 3.731 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.163 -5.697 4.329 1.00 0.00 H new ATOM 0 HB3 ASN A 173 1.595 -5.224 3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 173 1.225 -5.627 7.363 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.113 -4.608 6.225 1.00 0.00 H new ATOM 15 N ASN A 174 1.961 -6.782 0.855 1.00 0.00 N ATOM 16 CA ASN A 174 1.271 -6.455 -0.380 1.00 0.00 C ATOM 17 C ASN A 174 0.117 -7.437 -0.590 1.00 0.00 C ATOM 18 O ASN A 174 -0.981 -7.037 -0.976 1.00 0.00 O ATOM 19 CB ASN A 174 2.211 -6.567 -1.582 1.00 0.00 C ATOM 20 CG ASN A 174 2.824 -7.967 -1.670 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.493 -8.437 -0.765 1.00 0.00 O ATOM 22 ND2 ASN A 174 2.559 -8.601 -2.808 1.00 0.00 N ATOM 0 H ASN A 174 2.969 -6.907 0.760 1.00 0.00 H new ATOM 0 HA ASN A 174 0.906 -5.431 -0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.663 -6.348 -2.498 1.00 0.00 H new ATOM 0 HB3 ASN A 174 3.004 -5.823 -1.499 1.00 0.00 H new ATOM 0 HD21 ASN A 174 2.923 -9.541 -2.965 1.00 0.00 H new ATOM 0 HD22 ASN A 174 1.991 -8.148 -3.524 1.00 0.00 H new ATOM 29 N PHE A 175 0.404 -8.704 -0.326 1.00 0.00 N ATOM 30 CA PHE A 175 -0.597 -9.745 -0.482 1.00 0.00 C ATOM 31 C PHE A 175 -1.910 -9.350 0.196 1.00 0.00 C ATOM 32 O PHE A 175 -2.972 -9.401 -0.423 1.00 0.00 O ATOM 33 CB PHE A 175 -0.044 -11.001 0.198 1.00 0.00 C ATOM 34 CG PHE A 175 -0.559 -12.310 -0.403 1.00 0.00 C ATOM 35 CD1 PHE A 175 -1.832 -12.719 -0.156 1.00 0.00 C ATOM 36 CD2 PHE A 175 0.259 -13.068 -1.183 1.00 0.00 C ATOM 37 CE1 PHE A 175 -2.308 -13.934 -0.714 1.00 0.00 C ATOM 38 CE2 PHE A 175 -0.217 -14.283 -1.741 1.00 0.00 C ATOM 39 CZ PHE A 175 -1.491 -14.690 -1.495 1.00 0.00 C ATOM 0 H PHE A 175 1.315 -9.032 -0.005 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.801 -9.910 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.044 -10.987 0.135 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.302 -10.972 1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -2.481 -12.119 0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.271 -12.745 -1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -3.319 -14.258 -0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 175 0.432 -14.884 -2.361 1.00 0.00 H new ATOM 0 HZ PHE A 175 -1.854 -15.614 -1.920 1.00 0.00 H new ATOM 49 N VAL A 176 -1.795 -8.963 1.458 1.00 0.00 N ATOM 50 CA VAL A 176 -2.960 -8.559 2.226 1.00 0.00 C ATOM 51 C VAL A 176 -3.614 -7.350 1.555 1.00 0.00 C ATOM 52 O VAL A 176 -4.775 -7.040 1.819 1.00 0.00 O ATOM 53 CB VAL A 176 -2.563 -8.294 3.679 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.659 -7.519 4.415 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.233 -9.600 4.405 1.00 0.00 C ATOM 0 H VAL A 176 -0.913 -8.921 1.968 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.700 -9.359 2.246 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.664 -7.678 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.351 -7.344 5.446 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.825 -6.563 3.918 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.583 -8.098 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.954 -9.383 5.436 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.106 -10.252 4.395 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.403 -10.097 3.902 1.00 0.00 H new ATOM 65 N HIS A 177 -2.840 -6.699 0.699 1.00 0.00 N ATOM 66 CA HIS A 177 -3.329 -5.530 -0.012 1.00 0.00 C ATOM 67 C HIS A 177 -4.375 -5.956 -1.043 1.00 0.00 C ATOM 68 O HIS A 177 -5.022 -5.114 -1.663 1.00 0.00 O ATOM 69 CB HIS A 177 -2.170 -4.746 -0.632 1.00 0.00 C ATOM 70 CG HIS A 177 -2.016 -4.954 -2.121 1.00 0.00 C ATOM 71 ND1 HIS A 177 -2.289 -6.037 -2.902 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -1.529 -3.972 -2.967 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -1.986 -5.735 -4.158 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -1.515 -4.455 -4.201 1.00 0.00 N flip ATOM 0 H HIS A 177 -1.878 -6.959 0.482 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.816 -4.852 0.689 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.318 -3.684 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.243 -5.035 -0.137 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.214 -2.982 -2.672 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -2.094 -6.394 -5.007 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.206 -3.957 -5.036 1.00 0.00 H new ATOM 83 N ASN A 178 -4.509 -7.267 -1.196 1.00 0.00 N ATOM 84 CA ASN A 178 -5.465 -7.815 -2.142 1.00 0.00 C ATOM 85 C ASN A 178 -6.882 -7.614 -1.602 1.00 0.00 C ATOM 86 O ASN A 178 -7.853 -7.693 -2.353 1.00 0.00 O ATOM 87 CB ASN A 178 -5.243 -9.316 -2.340 1.00 0.00 C ATOM 88 CG ASN A 178 -6.471 -9.973 -2.975 1.00 0.00 C ATOM 89 OD1 ASN A 178 -7.173 -10.760 -2.362 1.00 0.00 O ATOM 90 ND2 ASN A 178 -6.689 -9.606 -4.234 1.00 0.00 N ATOM 0 H ASN A 178 -3.971 -7.964 -0.681 1.00 0.00 H new ATOM 0 HA ASN A 178 -5.331 -7.301 -3.094 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -4.371 -9.478 -2.974 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.031 -9.786 -1.380 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.484 -9.988 -4.746 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -6.061 -8.942 -4.688 1.00 0.00 H new ATOM 97 N CYS A 179 -6.956 -7.357 -0.304 1.00 0.00 N ATOM 98 CA CYS A 179 -8.239 -7.144 0.345 1.00 0.00 C ATOM 99 C CYS A 179 -8.131 -5.897 1.223 1.00 0.00 C ATOM 100 O CYS A 179 -9.047 -5.587 1.984 1.00 0.00 O ATOM 101 CB CYS A 179 -8.677 -8.371 1.148 1.00 0.00 C ATOM 102 SG CYS A 179 -10.493 -8.574 1.038 1.00 0.00 S ATOM 0 H CYS A 179 -6.148 -7.291 0.316 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.011 -6.991 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.179 -9.262 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.377 -8.260 2.190 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.855 -9.619 1.721 1.00 0.00 H new ATOM 108 N VAL A 180 -7.004 -5.213 1.089 1.00 0.00 N ATOM 109 CA VAL A 180 -6.764 -4.005 1.861 1.00 0.00 C ATOM 110 C VAL A 180 -6.518 -2.835 0.906 1.00 0.00 C ATOM 111 O VAL A 180 -7.079 -1.755 1.084 1.00 0.00 O ATOM 112 CB VAL A 180 -5.611 -4.230 2.840 1.00 0.00 C ATOM 113 CG1 VAL A 180 -4.873 -2.921 3.128 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.110 -4.874 4.136 1.00 0.00 C ATOM 0 H VAL A 180 -6.247 -5.472 0.457 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.639 -3.756 2.462 1.00 0.00 H new ATOM 0 HB VAL A 180 -4.905 -4.917 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.058 -3.109 3.827 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.469 -2.519 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -5.566 -2.201 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.270 -5.023 4.815 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -6.846 -4.222 4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.570 -5.836 3.911 1.00 0.00 H new ATOM 124 N ASN A 181 -5.678 -3.089 -0.087 1.00 0.00 N ATOM 125 CA ASN A 181 -5.351 -2.071 -1.071 1.00 0.00 C ATOM 126 C ASN A 181 -6.642 -1.534 -1.692 1.00 0.00 C ATOM 127 O ASN A 181 -6.655 -0.443 -2.259 1.00 0.00 O ATOM 128 CB ASN A 181 -4.489 -2.648 -2.195 1.00 0.00 C ATOM 129 CG ASN A 181 -3.774 -1.535 -2.964 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.561 -1.250 -2.498 1.00 0.00 O flip ATOM 131 ND2 ASN A 181 -4.290 -0.973 -3.916 1.00 0.00 N flip ATOM 0 H ASN A 181 -5.214 -3.986 -0.231 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.800 -1.278 -0.565 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.754 -3.337 -1.778 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.113 -3.224 -2.878 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -5.225 -1.242 -4.221 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.786 -0.234 -4.407 1.00 0.00 H new ATOM 138 N ILE A 182 -7.697 -2.327 -1.564 1.00 0.00 N ATOM 139 CA ILE A 182 -8.989 -1.946 -2.107 1.00 0.00 C ATOM 140 C ILE A 182 -9.652 -0.933 -1.170 1.00 0.00 C ATOM 141 O ILE A 182 -10.557 -0.206 -1.577 1.00 0.00 O ATOM 142 CB ILE A 182 -9.844 -3.185 -2.376 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.211 -4.064 -3.457 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.282 -2.795 -2.724 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.249 -5.082 -2.842 1.00 0.00 C ATOM 0 H ILE A 182 -7.682 -3.231 -1.092 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.867 -1.456 -3.073 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.884 -3.777 -1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.992 -4.585 -4.011 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.676 -3.439 -4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.868 -3.695 -2.911 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.720 -2.242 -1.893 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.283 -2.170 -3.617 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -7.813 -5.694 -3.632 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.456 -4.557 -2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.792 -5.721 -2.146 1.00 0.00 H new ATOM 157 N THR A 183 -9.175 -0.918 0.066 1.00 0.00 N ATOM 158 CA THR A 183 -9.709 -0.007 1.063 1.00 0.00 C ATOM 159 C THR A 183 -8.706 1.110 1.357 1.00 0.00 C ATOM 160 O THR A 183 -9.082 2.174 1.846 1.00 0.00 O ATOM 161 CB THR A 183 -10.086 -0.826 2.299 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.335 -1.419 1.954 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.412 0.053 3.507 1.00 0.00 C ATOM 0 H THR A 183 -8.424 -1.523 0.399 1.00 0.00 H new ATOM 0 HA THR A 183 -10.607 0.493 0.700 1.00 0.00 H new ATOM 0 HB THR A 183 -9.267 -1.500 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.653 -1.970 2.700 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.673 -0.578 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.543 0.661 3.760 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.253 0.704 3.267 1.00 0.00 H new ATOM 171 N ILE A 184 -7.449 0.830 1.047 1.00 0.00 N ATOM 172 CA ILE A 184 -6.389 1.797 1.271 1.00 0.00 C ATOM 173 C ILE A 184 -6.026 2.468 -0.055 1.00 0.00 C ATOM 174 O ILE A 184 -5.785 3.673 -0.100 1.00 0.00 O ATOM 175 CB ILE A 184 -5.199 1.136 1.971 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.554 0.750 3.410 1.00 0.00 C ATOM 177 CG2 ILE A 184 -3.959 2.030 1.908 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.497 -0.182 4.005 1.00 0.00 C ATOM 0 H ILE A 184 -7.141 -0.054 0.642 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.729 2.584 1.944 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.959 0.215 1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.637 1.649 4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.528 0.260 3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.129 1.536 2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.694 2.212 0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.170 2.980 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -4.774 -0.440 5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -4.434 -1.090 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -3.529 0.320 4.007 1.00 0.00 H new ATOM 190 N LYS A 185 -5.998 1.657 -1.103 1.00 0.00 N ATOM 191 CA LYS A 185 -5.669 2.157 -2.427 1.00 0.00 C ATOM 192 C LYS A 185 -4.155 2.087 -2.632 1.00 0.00 C ATOM 193 O LYS A 185 -3.687 1.689 -3.698 1.00 0.00 O ATOM 194 CB LYS A 185 -6.254 3.556 -2.631 1.00 0.00 C ATOM 195 CG LYS A 185 -6.776 3.728 -4.060 1.00 0.00 C ATOM 196 CD LYS A 185 -8.183 3.142 -4.202 1.00 0.00 C ATOM 197 CE LYS A 185 -8.259 2.185 -5.394 1.00 0.00 C ATOM 198 NZ LYS A 185 -9.067 0.993 -5.051 1.00 0.00 N ATOM 0 H LYS A 185 -6.198 0.658 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.124 1.531 -3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.064 3.723 -1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.491 4.307 -2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.790 4.786 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.101 3.236 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -8.455 2.613 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.905 3.948 -4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.699 2.696 -6.251 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.255 1.879 -5.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -9.108 0.354 -5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -8.631 0.497 -4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -10.030 1.289 -4.794 1.00 0.00 H new ATOM 212 N GLN A 186 -3.430 2.479 -1.594 1.00 0.00 N ATOM 213 CA GLN A 186 -1.978 2.465 -1.647 1.00 0.00 C ATOM 214 C GLN A 186 -1.406 1.848 -0.370 1.00 0.00 C ATOM 215 O GLN A 186 -1.076 2.562 0.576 1.00 0.00 O ATOM 216 CB GLN A 186 -1.425 3.874 -1.870 1.00 0.00 C ATOM 217 CG GLN A 186 -1.711 4.773 -0.665 1.00 0.00 C ATOM 218 CD GLN A 186 -0.415 5.147 0.058 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.614 5.397 -0.547 1.00 0.00 O ATOM 220 NE2 GLN A 186 -0.524 5.173 1.384 1.00 0.00 N ATOM 0 H GLN A 186 -3.821 2.808 -0.711 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.670 1.851 -2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -0.350 3.823 -2.043 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.872 4.306 -2.765 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -2.222 5.678 -0.994 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.382 4.261 0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -1.416 4.953 1.827 1.00 0.00 H new ATOM 0 HE22 GLN A 186 0.285 5.413 1.958 1.00 0.00 H new ATOM 229 N HIS A 187 -1.306 0.527 -0.383 1.00 0.00 N ATOM 230 CA HIS A 187 -0.780 -0.196 0.763 1.00 0.00 C ATOM 231 C HIS A 187 0.749 -0.180 0.721 1.00 0.00 C ATOM 232 O HIS A 187 1.373 0.817 1.080 1.00 0.00 O ATOM 233 CB HIS A 187 -1.357 -1.611 0.825 1.00 0.00 C ATOM 234 CG HIS A 187 -0.821 -2.444 1.965 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.071 -1.949 2.901 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.060 -3.742 2.311 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.351 -2.913 3.764 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.351 -4.024 3.396 1.00 0.00 N ATOM 0 H HIS A 187 -1.580 -0.062 -1.169 1.00 0.00 H new ATOM 0 HA HIS A 187 -1.089 0.299 1.683 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.441 -1.546 0.914 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.144 -2.120 -0.115 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.715 -4.424 1.790 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.017 -2.834 4.610 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.333 -4.924 3.876 1.00 0.00 H new ATOM 247 N THR A 188 1.308 -1.297 0.279 1.00 0.00 N ATOM 248 CA THR A 188 2.752 -1.425 0.185 1.00 0.00 C ATOM 249 C THR A 188 3.376 -0.102 -0.266 1.00 0.00 C ATOM 250 O THR A 188 4.455 0.268 0.194 1.00 0.00 O ATOM 251 CB THR A 188 3.064 -2.594 -0.750 1.00 0.00 C ATOM 252 OG1 THR A 188 2.072 -3.566 -0.433 1.00 0.00 O ATOM 253 CG2 THR A 188 4.385 -3.285 -0.405 1.00 0.00 C ATOM 0 H THR A 188 0.787 -2.122 -0.018 1.00 0.00 H new ATOM 0 HA THR A 188 3.194 -1.642 1.157 1.00 0.00 H new ATOM 0 HB THR A 188 3.100 -2.235 -1.779 1.00 0.00 H new ATOM 0 HG1 THR A 188 2.326 -4.037 0.388 1.00 0.00 H new ATOM 0 HG21 THR A 188 4.558 -4.107 -1.099 1.00 0.00 H new ATOM 0 HG22 THR A 188 5.202 -2.567 -0.482 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.338 -3.673 0.612 1.00 0.00 H new ATOM 261 N VAL A 189 2.671 0.572 -1.162 1.00 0.00 N ATOM 262 CA VAL A 189 3.142 1.845 -1.681 1.00 0.00 C ATOM 263 C VAL A 189 3.527 2.756 -0.512 1.00 0.00 C ATOM 264 O VAL A 189 4.627 3.307 -0.487 1.00 0.00 O ATOM 265 CB VAL A 189 2.082 2.462 -2.594 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.294 3.970 -2.741 1.00 0.00 C ATOM 267 CG2 VAL A 189 2.070 1.775 -3.961 1.00 0.00 C ATOM 0 H VAL A 189 1.777 0.261 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 189 4.034 1.702 -2.291 1.00 0.00 H new ATOM 0 HB VAL A 189 1.108 2.305 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.526 4.383 -3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.229 4.444 -1.761 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.278 4.159 -3.171 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.307 2.232 -4.591 1.00 0.00 H new ATOM 0 HG22 VAL A 189 3.046 1.887 -4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.848 0.715 -3.834 1.00 0.00 H new ATOM 277 N THR A 190 2.600 2.886 0.426 1.00 0.00 N ATOM 278 CA THR A 190 2.829 3.720 1.593 1.00 0.00 C ATOM 279 C THR A 190 4.205 3.428 2.197 1.00 0.00 C ATOM 280 O THR A 190 4.914 4.345 2.609 1.00 0.00 O ATOM 281 CB THR A 190 1.676 3.492 2.571 1.00 0.00 C ATOM 282 OG1 THR A 190 1.707 4.635 3.420 1.00 0.00 O ATOM 283 CG2 THR A 190 1.935 2.318 3.518 1.00 0.00 C ATOM 0 H THR A 190 1.689 2.428 0.401 1.00 0.00 H new ATOM 0 HA THR A 190 2.844 4.777 1.326 1.00 0.00 H new ATOM 0 HB THR A 190 0.758 3.313 2.012 1.00 0.00 H new ATOM 0 HG1 THR A 190 0.990 4.569 4.084 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.086 2.199 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.068 1.405 2.938 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.836 2.512 4.101 1.00 0.00 H new