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= -5.84! C(o=-16!,f=-26!) USER MOD Set 1.2: A 177 HIS :FLIP no HD1:sc= -10.5! C(o=-18!,f=-16!) USER MOD Set 1.3: A 181 ASN :FLIP amide:sc= -0.0689 F(o=-22!,f=-16) USER MOD Single : A 173 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 178 ASN : amide:sc= -1.68 K(o=-1.7,f=-3.9!) 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 186 GLN : amide:sc= -1.23! X(o=-1.2!,f=-1.5) USER MOD Single : A 187 HIS : no HD1:sc= -2.64 K(o=-2.6,f=-4.3!) USER MOD Single : A 188 THR OG1 : rot -38:sc= -0.0246 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.00497 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 2.413 -9.052 1.670 1.00 0.00 N ATOM 2 CA ASN A 173 2.326 -7.625 1.928 1.00 0.00 C ATOM 3 C ASN A 173 1.571 -6.948 0.782 1.00 0.00 C ATOM 4 O ASN A 173 1.254 -5.762 0.856 1.00 0.00 O ATOM 5 CB ASN A 173 3.718 -6.994 2.015 1.00 0.00 C ATOM 6 CG ASN A 173 4.004 -6.490 3.431 1.00 0.00 C ATOM 7 OD1 ASN A 173 4.460 -7.219 4.296 1.00 0.00 O ATOM 8 ND2 ASN A 173 3.711 -5.206 3.617 1.00 0.00 N ATOM 0 HA ASN A 173 1.807 -7.486 2.876 1.00 0.00 H new ATOM 0 HB2 ASN A 173 4.472 -7.727 1.727 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.791 -6.167 1.309 1.00 0.00 H new ATOM 0 HD21 ASN A 173 3.866 -4.774 4.528 1.00 0.00 H new ATOM 0 HD22 ASN A 173 3.332 -4.653 2.849 1.00 0.00 H new ATOM 15 N ASN A 174 1.306 -7.732 -0.252 1.00 0.00 N ATOM 16 CA ASN A 174 0.595 -7.224 -1.413 1.00 0.00 C ATOM 17 C ASN A 174 -0.657 -8.071 -1.650 1.00 0.00 C ATOM 18 O ASN A 174 -1.736 -7.536 -1.901 1.00 0.00 O ATOM 19 CB ASN A 174 1.463 -7.304 -2.670 1.00 0.00 C ATOM 20 CG ASN A 174 0.634 -7.034 -3.927 1.00 0.00 C ATOM 21 OD1 ASN A 174 -0.526 -6.663 -3.870 1.00 0.00 O ATOM 22 ND2 ASN A 174 1.293 -7.242 -5.065 1.00 0.00 N ATOM 0 H ASN A 174 1.571 -8.715 -0.310 1.00 0.00 H new ATOM 0 HA ASN A 174 0.335 -6.183 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.274 -6.579 -2.603 1.00 0.00 H new ATOM 0 HB3 ASN A 174 1.922 -8.291 -2.737 1.00 0.00 H new ATOM 0 HD21 ASN A 174 0.827 -7.091 -5.959 1.00 0.00 H new ATOM 0 HD22 ASN A 174 2.264 -7.553 -5.042 1.00 0.00 H new ATOM 29 N PHE A 175 -0.473 -9.381 -1.563 1.00 0.00 N ATOM 30 CA PHE A 175 -1.573 -10.307 -1.764 1.00 0.00 C ATOM 31 C PHE A 175 -2.800 -9.885 -0.952 1.00 0.00 C ATOM 32 O PHE A 175 -3.893 -9.746 -1.501 1.00 0.00 O ATOM 33 CB PHE A 175 -1.101 -11.678 -1.275 1.00 0.00 C ATOM 34 CG PHE A 175 0.255 -12.105 -1.840 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.329 -12.680 -3.071 1.00 0.00 C ATOM 36 CD2 PHE A 175 1.388 -11.911 -1.111 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.587 -13.078 -3.594 1.00 0.00 C ATOM 38 CE2 PHE A 175 2.646 -12.308 -1.636 1.00 0.00 C ATOM 39 CZ PHE A 175 2.720 -12.882 -2.866 1.00 0.00 C ATOM 0 H PHE A 175 0.423 -9.822 -1.356 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.855 -10.326 -2.817 1.00 0.00 H new ATOM 0 HB2 PHE A 175 -1.042 -11.664 -0.187 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -1.847 -12.425 -1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.570 -12.834 -3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.330 -11.455 -0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 175 1.645 -13.537 -4.570 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.545 -12.154 -1.058 1.00 0.00 H new ATOM 0 HZ PHE A 175 3.677 -13.182 -3.265 1.00 0.00 H new ATOM 49 N VAL A 176 -2.579 -9.693 0.339 1.00 0.00 N ATOM 50 CA VAL A 176 -3.653 -9.291 1.231 1.00 0.00 C ATOM 51 C VAL A 176 -4.204 -7.936 0.780 1.00 0.00 C ATOM 52 O VAL A 176 -5.308 -7.552 1.162 1.00 0.00 O ATOM 53 CB VAL A 176 -3.155 -9.281 2.678 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.166 -8.597 3.600 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.846 -10.700 3.160 1.00 0.00 C ATOM 0 H VAL A 176 -1.671 -9.808 0.790 1.00 0.00 H new ATOM 0 HA VAL A 176 -4.474 -10.007 1.188 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.229 -8.707 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -3.788 -8.603 4.622 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.316 -7.568 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -5.115 -9.132 3.561 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.494 -10.665 4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.749 -11.308 3.105 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -2.074 -11.139 2.528 1.00 0.00 H new ATOM 65 N HIS A 177 -3.409 -7.250 -0.028 1.00 0.00 N ATOM 66 CA HIS A 177 -3.804 -5.947 -0.535 1.00 0.00 C ATOM 67 C HIS A 177 -4.946 -6.111 -1.540 1.00 0.00 C ATOM 68 O HIS A 177 -5.529 -5.126 -1.989 1.00 0.00 O ATOM 69 CB HIS A 177 -2.601 -5.205 -1.123 1.00 0.00 C ATOM 70 CG HIS A 177 -2.568 -5.186 -2.633 1.00 0.00 C ATOM 71 ND1 HIS A 177 -3.012 -6.097 -3.545 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -2.031 -4.137 -3.357 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -2.760 -5.629 -4.762 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -2.150 -4.414 -4.647 1.00 0.00 N flip ATOM 0 H HIS A 177 -2.494 -7.572 -0.344 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.173 -5.331 0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.606 -4.178 -0.757 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.686 -5.669 -0.756 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.589 -3.243 -2.941 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -2.999 -6.128 -5.690 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -1.840 -3.823 -5.418 1.00 0.00 H new ATOM 83 N ASN A 178 -5.232 -7.363 -1.861 1.00 0.00 N ATOM 84 CA ASN A 178 -6.295 -7.671 -2.803 1.00 0.00 C ATOM 85 C ASN A 178 -7.649 -7.409 -2.141 1.00 0.00 C ATOM 86 O ASN A 178 -8.663 -7.278 -2.824 1.00 0.00 O ATOM 87 CB ASN A 178 -6.250 -9.140 -3.225 1.00 0.00 C ATOM 88 CG ASN A 178 -7.579 -9.573 -3.849 1.00 0.00 C ATOM 89 OD1 ASN A 178 -8.591 -9.715 -3.182 1.00 0.00 O ATOM 90 ND2 ASN A 178 -7.520 -9.772 -5.163 1.00 0.00 N ATOM 0 H ASN A 178 -4.746 -8.177 -1.486 1.00 0.00 H new ATOM 0 HA ASN A 178 -6.159 -7.041 -3.682 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -5.442 -9.292 -3.940 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -6.030 -9.764 -2.359 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -8.355 -10.061 -5.673 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -6.640 -9.635 -5.661 1.00 0.00 H new ATOM 97 N CYS A 179 -7.622 -7.343 -0.819 1.00 0.00 N ATOM 98 CA CYS A 179 -8.835 -7.100 -0.055 1.00 0.00 C ATOM 99 C CYS A 179 -8.542 -6.011 0.978 1.00 0.00 C ATOM 100 O CYS A 179 -9.376 -5.725 1.837 1.00 0.00 O ATOM 101 CB CYS A 179 -9.357 -8.381 0.597 1.00 0.00 C ATOM 102 SG CYS A 179 -11.186 -8.422 0.518 1.00 0.00 S ATOM 0 H CYS A 179 -6.779 -7.454 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.627 -6.761 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.943 -9.252 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -9.028 -8.431 1.635 1.00 0.00 H new ATOM 0 HG CYS A 179 -11.620 -9.515 1.073 1.00 0.00 H new ATOM 108 N VAL A 180 -7.356 -5.432 0.862 1.00 0.00 N ATOM 109 CA VAL A 180 -6.943 -4.380 1.775 1.00 0.00 C ATOM 110 C VAL A 180 -6.629 -3.112 0.978 1.00 0.00 C ATOM 111 O VAL A 180 -7.062 -2.021 1.345 1.00 0.00 O ATOM 112 CB VAL A 180 -5.765 -4.859 2.626 1.00 0.00 C ATOM 113 CG1 VAL A 180 -4.877 -3.685 3.043 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.253 -5.638 3.849 1.00 0.00 C ATOM 0 H VAL A 180 -6.667 -5.672 0.149 1.00 0.00 H new ATOM 0 HA VAL A 180 -7.749 -4.137 2.467 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.164 -5.534 2.016 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.047 -4.053 3.647 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.487 -3.190 2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -5.463 -2.975 3.626 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.396 -5.967 4.437 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -6.887 -4.996 4.460 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.824 -6.507 3.523 1.00 0.00 H new ATOM 124 N ASN A 181 -5.879 -3.299 -0.097 1.00 0.00 N ATOM 125 CA ASN A 181 -5.501 -2.184 -0.950 1.00 0.00 C ATOM 126 C ASN A 181 -6.761 -1.437 -1.393 1.00 0.00 C ATOM 127 O ASN A 181 -6.689 -0.279 -1.798 1.00 0.00 O ATOM 128 CB ASN A 181 -4.774 -2.671 -2.204 1.00 0.00 C ATOM 129 CG ASN A 181 -3.998 -1.531 -2.866 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.740 -1.421 -2.453 1.00 0.00 O flip ATOM 131 ND2 ASN A 181 -4.509 -0.799 -3.699 1.00 0.00 N flip ATOM 0 H ASN A 181 -5.522 -4.206 -0.398 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.838 -1.533 -0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -4.089 -3.477 -1.941 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.495 -3.083 -2.910 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -5.482 -0.938 -3.972 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.963 -0.048 -4.122 1.00 0.00 H new ATOM 138 N ILE A 182 -7.885 -2.132 -1.299 1.00 0.00 N ATOM 139 CA ILE A 182 -9.159 -1.549 -1.685 1.00 0.00 C ATOM 140 C ILE A 182 -9.644 -0.614 -0.575 1.00 0.00 C ATOM 141 O ILE A 182 -10.467 0.268 -0.818 1.00 0.00 O ATOM 142 CB ILE A 182 -10.162 -2.646 -2.049 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.726 -3.391 -3.313 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.575 -2.075 -2.179 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.695 -4.472 -2.982 1.00 0.00 C ATOM 0 H ILE A 182 -7.940 -3.093 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 182 -9.045 -0.944 -2.584 1.00 0.00 H new ATOM 0 HB ILE A 182 -10.182 -3.374 -1.238 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -10.595 -3.845 -3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -9.302 -2.686 -4.028 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -12.268 -2.875 -2.438 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.875 -1.627 -1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.590 -1.315 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.401 -4.987 -3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.818 -4.011 -2.527 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -9.130 -5.189 -2.286 1.00 0.00 H new ATOM 157 N THR A 183 -9.116 -0.841 0.618 1.00 0.00 N ATOM 158 CA THR A 183 -9.485 -0.030 1.765 1.00 0.00 C ATOM 159 C THR A 183 -8.347 0.923 2.135 1.00 0.00 C ATOM 160 O THR A 183 -8.569 1.937 2.795 1.00 0.00 O ATOM 161 CB THR A 183 -9.880 -0.973 2.903 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.101 -1.560 2.461 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.269 -0.223 4.179 1.00 0.00 C ATOM 0 H THR A 183 -8.436 -1.575 0.815 1.00 0.00 H new ATOM 0 HA THR A 183 -10.340 0.608 1.539 1.00 0.00 H new ATOM 0 HB THR A 183 -9.051 -1.648 3.117 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.427 -2.187 3.140 1.00 0.00 H new ATOM 0 HG21 THR A 183 -10.540 -0.940 4.954 1.00 0.00 H new ATOM 0 HG22 THR A 183 -9.426 0.378 4.519 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.119 0.428 3.974 1.00 0.00 H new ATOM 171 N ILE A 184 -7.150 0.564 1.692 1.00 0.00 N ATOM 172 CA ILE A 184 -5.976 1.374 1.968 1.00 0.00 C ATOM 173 C ILE A 184 -5.631 2.201 0.727 1.00 0.00 C ATOM 174 O ILE A 184 -5.278 3.374 0.838 1.00 0.00 O ATOM 175 CB ILE A 184 -4.823 0.498 2.462 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.134 -0.088 3.842 1.00 0.00 C ATOM 177 CG2 ILE A 184 -3.504 1.269 2.452 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.109 -1.157 4.226 1.00 0.00 C ATOM 0 H ILE A 184 -6.969 -0.277 1.144 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.180 2.077 2.776 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.710 -0.339 1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.133 0.707 4.588 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.134 -0.522 3.840 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -2.702 0.622 2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.282 1.597 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -3.586 2.138 3.105 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -4.352 -1.557 5.210 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -4.130 -1.962 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -3.113 -0.714 4.250 1.00 0.00 H new ATOM 190 N LYS A 185 -5.743 1.557 -0.425 1.00 0.00 N ATOM 191 CA LYS A 185 -5.448 2.218 -1.684 1.00 0.00 C ATOM 192 C LYS A 185 -3.962 2.046 -2.010 1.00 0.00 C ATOM 193 O LYS A 185 -3.600 1.787 -3.156 1.00 0.00 O ATOM 194 CB LYS A 185 -5.902 3.679 -1.643 1.00 0.00 C ATOM 195 CG LYS A 185 -6.230 4.190 -3.046 1.00 0.00 C ATOM 196 CD LYS A 185 -7.552 3.606 -3.547 1.00 0.00 C ATOM 197 CE LYS A 185 -8.707 3.986 -2.620 1.00 0.00 C ATOM 198 NZ LYS A 185 -9.235 2.787 -1.930 1.00 0.00 N ATOM 0 H LYS A 185 -6.034 0.583 -0.513 1.00 0.00 H new ATOM 0 HA LYS A 185 -6.010 1.756 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.780 3.773 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.118 4.295 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.290 5.278 -3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.427 3.921 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.755 3.969 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -7.473 2.521 -3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.366 4.715 -1.885 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -9.502 4.461 -3.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -10.019 3.063 -1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -9.579 2.104 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.479 2.350 -1.365 1.00 0.00 H new ATOM 212 N GLN A 186 -3.142 2.194 -0.979 1.00 0.00 N ATOM 213 CA GLN A 186 -1.705 2.058 -1.141 1.00 0.00 C ATOM 214 C GLN A 186 -1.121 1.209 -0.009 1.00 0.00 C ATOM 215 O GLN A 186 -0.683 1.742 1.009 1.00 0.00 O ATOM 216 CB GLN A 186 -1.028 3.428 -1.203 1.00 0.00 C ATOM 217 CG GLN A 186 -1.199 4.185 0.115 1.00 0.00 C ATOM 218 CD GLN A 186 0.156 4.454 0.773 1.00 0.00 C ATOM 219 OE1 GLN A 186 0.993 5.178 0.258 1.00 0.00 O ATOM 220 NE2 GLN A 186 0.325 3.834 1.938 1.00 0.00 N ATOM 0 H GLN A 186 -3.446 2.407 -0.029 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.512 1.551 -2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 186 0.033 3.304 -1.420 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.454 4.011 -2.019 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.712 5.129 -0.068 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -1.827 3.606 0.792 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -0.416 3.242 2.313 1.00 0.00 H new ATOM 0 HE22 GLN A 186 1.196 3.951 2.456 1.00 0.00 H new ATOM 229 N HIS A 187 -1.136 -0.098 -0.225 1.00 0.00 N ATOM 230 CA HIS A 187 -0.613 -1.026 0.764 1.00 0.00 C ATOM 231 C HIS A 187 0.895 -1.189 0.568 1.00 0.00 C ATOM 232 O HIS A 187 1.678 -0.367 1.041 1.00 0.00 O ATOM 233 CB HIS A 187 -1.366 -2.357 0.710 1.00 0.00 C ATOM 234 CG HIS A 187 -0.848 -3.394 1.678 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.175 -3.139 2.575 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.221 -4.691 1.879 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.399 -4.239 3.278 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.467 -5.200 2.845 1.00 0.00 N ATOM 0 H HIS A 187 -1.502 -0.537 -1.070 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.772 -0.625 1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.420 -2.175 0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.305 -2.757 -0.302 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.998 -5.215 1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.138 -4.355 4.057 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -0.525 -6.153 3.205 1.00 0.00 H new ATOM 247 N THR A 188 1.257 -2.256 -0.129 1.00 0.00 N ATOM 248 CA THR A 188 2.657 -2.537 -0.393 1.00 0.00 C ATOM 249 C THR A 188 3.426 -1.237 -0.637 1.00 0.00 C ATOM 250 O THR A 188 4.605 -1.138 -0.304 1.00 0.00 O ATOM 251 CB THR A 188 2.730 -3.516 -1.567 1.00 0.00 C ATOM 252 OG1 THR A 188 1.767 -4.516 -1.246 1.00 0.00 O ATOM 253 CG2 THR A 188 4.056 -4.277 -1.614 1.00 0.00 C ATOM 0 H THR A 188 0.604 -2.936 -0.519 1.00 0.00 H new ATOM 0 HA THR A 188 3.135 -3.003 0.468 1.00 0.00 H new ATOM 0 HB THR A 188 2.591 -2.972 -2.501 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.789 -4.694 -0.283 1.00 0.00 H new ATOM 0 HG21 THR A 188 4.055 -4.958 -2.465 1.00 0.00 H new ATOM 0 HG22 THR A 188 4.878 -3.569 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.181 -4.848 -0.694 1.00 0.00 H new ATOM 261 N VAL A 189 2.726 -0.274 -1.217 1.00 0.00 N ATOM 262 CA VAL A 189 3.328 1.016 -1.510 1.00 0.00 C ATOM 263 C VAL A 189 4.164 1.468 -0.311 1.00 0.00 C ATOM 264 O VAL A 189 5.129 2.214 -0.468 1.00 0.00 O ATOM 265 CB VAL A 189 2.244 2.023 -1.897 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.714 3.458 -1.648 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.812 1.833 -3.353 1.00 0.00 C ATOM 0 H VAL A 189 1.748 -0.361 -1.492 1.00 0.00 H new ATOM 0 HA VAL A 189 4.001 0.939 -2.364 1.00 0.00 H new ATOM 0 HB VAL A 189 1.376 1.840 -1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.924 4.154 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.948 3.586 -0.591 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.605 3.658 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.041 2.562 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.671 1.976 -4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.417 0.826 -3.487 1.00 0.00 H new ATOM 277 N THR A 190 3.762 0.998 0.861 1.00 0.00 N ATOM 278 CA THR A 190 4.462 1.344 2.086 1.00 0.00 C ATOM 279 C THR A 190 5.971 1.393 1.843 1.00 0.00 C ATOM 280 O THR A 190 6.623 2.384 2.163 1.00 0.00 O ATOM 281 CB THR A 190 4.051 0.339 3.165 1.00 0.00 C ATOM 282 OG1 THR A 190 4.057 -0.916 2.490 1.00 0.00 O ATOM 283 CG2 THR A 190 2.598 0.517 3.609 1.00 0.00 C ATOM 0 H THR A 190 2.960 0.380 0.988 1.00 0.00 H new ATOM 0 HA THR A 190 4.189 2.342 2.430 1.00 0.00 H new ATOM 0 HB THR A 190 4.709 0.444 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.803 -1.626 3.116 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.359 -0.221 4.375 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.462 1.519 4.015 1.00 0.00 H new ATOM 0 HG23 THR A 190 1.937 0.379 2.754 1.00 0.00 H new