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= -1.15 K(o=-10,f=-15!) USER MOD Set 1.2: A 177 HIS : no HE2:sc= -8.66! C(o=-10!,f=-11!) USER MOD Set 1.3: A 181 ASN : amide:sc= -0.352 K(o=-10,f=-14!) USER MOD Single : A 173 ASN : amide:sc=-0.00143 X(o=-0.0014,f=-0.14) USER MOD Single : A 178 ASN : amide:sc= -0.506 K(o=-0.51,f=-1.1) 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 :FLIP amide:sc= -0.188 F(o=-2.3,f=-0.19) USER MOD Single : A 187 HIS : no HD1:sc= -3.48 X(o=-3.5,f=-3.4!) USER MOD Single : A 188 THR OG1 : rot -70:sc= -3.4 USER MOD Single : A 190 THR OG1 : rot -16:sc= 0.257 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 -0.208 -8.382 4.022 1.00 0.00 N ATOM 2 CA ASN A 173 0.886 -8.027 3.134 1.00 0.00 C ATOM 3 C ASN A 173 0.322 -7.654 1.761 1.00 0.00 C ATOM 4 O ASN A 173 -0.894 -7.616 1.575 1.00 0.00 O ATOM 5 CB ASN A 173 1.847 -9.203 2.946 1.00 0.00 C ATOM 6 CG ASN A 173 2.740 -9.382 4.176 1.00 0.00 C ATOM 7 OD1 ASN A 173 3.398 -8.464 4.636 1.00 0.00 O ATOM 8 ND2 ASN A 173 2.725 -10.613 4.680 1.00 0.00 N ATOM 0 HA ASN A 173 1.423 -7.190 3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 173 1.279 -10.116 2.768 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.465 -9.035 2.064 1.00 0.00 H new ATOM 0 HD21 ASN A 173 3.288 -10.835 5.501 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.151 -11.335 4.245 1.00 0.00 H new ATOM 15 N ASN A 174 1.232 -7.389 0.835 1.00 0.00 N ATOM 16 CA ASN A 174 0.840 -7.021 -0.515 1.00 0.00 C ATOM 17 C ASN A 174 -0.345 -7.885 -0.951 1.00 0.00 C ATOM 18 O ASN A 174 -1.397 -7.362 -1.318 1.00 0.00 O ATOM 19 CB ASN A 174 1.985 -7.255 -1.503 1.00 0.00 C ATOM 20 CG ASN A 174 1.607 -6.769 -2.904 1.00 0.00 C ATOM 21 OD1 ASN A 174 0.446 -6.586 -3.233 1.00 0.00 O ATOM 22 ND2 ASN A 174 2.648 -6.571 -3.707 1.00 0.00 N ATOM 0 H ASN A 174 2.239 -7.422 0.993 1.00 0.00 H new ATOM 0 HA ASN A 174 0.575 -5.964 -0.513 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.878 -6.732 -1.161 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.231 -8.316 -1.536 1.00 0.00 H new ATOM 0 HD21 ASN A 174 2.500 -6.246 -4.663 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.594 -6.744 -3.367 1.00 0.00 H new ATOM 29 N PHE A 175 -0.136 -9.192 -0.896 1.00 0.00 N ATOM 30 CA PHE A 175 -1.174 -10.133 -1.282 1.00 0.00 C ATOM 31 C PHE A 175 -2.513 -9.762 -0.643 1.00 0.00 C ATOM 32 O PHE A 175 -3.518 -9.615 -1.338 1.00 0.00 O ATOM 33 CB PHE A 175 -0.742 -11.509 -0.772 1.00 0.00 C ATOM 34 CG PHE A 175 -1.895 -12.500 -0.602 1.00 0.00 C ATOM 35 CD1 PHE A 175 -2.640 -12.867 -1.679 1.00 0.00 C ATOM 36 CD2 PHE A 175 -2.176 -13.014 0.626 1.00 0.00 C ATOM 37 CE1 PHE A 175 -3.711 -13.786 -1.522 1.00 0.00 C ATOM 38 CE2 PHE A 175 -3.247 -13.933 0.783 1.00 0.00 C ATOM 39 CZ PHE A 175 -3.991 -14.300 -0.294 1.00 0.00 C ATOM 0 H PHE A 175 0.737 -9.622 -0.590 1.00 0.00 H new ATOM 0 HA PHE A 175 -1.303 -10.123 -2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 175 -0.014 -11.930 -1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.237 -11.388 0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -2.417 -12.459 -2.654 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -1.584 -12.723 1.481 1.00 0.00 H new ATOM 0 HE1 PHE A 175 -4.303 -14.077 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -3.471 -14.340 1.758 1.00 0.00 H new ATOM 0 HZ PHE A 175 -4.805 -15.000 -0.175 1.00 0.00 H new ATOM 49 N VAL A 176 -2.486 -9.622 0.675 1.00 0.00 N ATOM 50 CA VAL A 176 -3.687 -9.272 1.416 1.00 0.00 C ATOM 51 C VAL A 176 -4.213 -7.925 0.918 1.00 0.00 C ATOM 52 O VAL A 176 -5.380 -7.595 1.124 1.00 0.00 O ATOM 53 CB VAL A 176 -3.396 -9.283 2.917 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.544 -8.645 3.703 1.00 0.00 C ATOM 55 CG2 VAL A 176 -3.116 -10.704 3.412 1.00 0.00 C ATOM 0 H VAL A 176 -1.652 -9.745 1.249 1.00 0.00 H new ATOM 0 HA VAL A 176 -4.471 -10.010 1.245 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.500 -8.686 3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.312 -8.666 4.768 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.676 -7.612 3.380 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -5.463 -9.202 3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.912 -10.683 4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -3.985 -11.334 3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -2.251 -11.109 2.886 1.00 0.00 H new ATOM 65 N HIS A 177 -3.327 -7.182 0.271 1.00 0.00 N ATOM 66 CA HIS A 177 -3.687 -5.878 -0.258 1.00 0.00 C ATOM 67 C HIS A 177 -4.655 -6.050 -1.432 1.00 0.00 C ATOM 68 O HIS A 177 -5.204 -5.072 -1.935 1.00 0.00 O ATOM 69 CB HIS A 177 -2.437 -5.079 -0.632 1.00 0.00 C ATOM 70 CG HIS A 177 -2.176 -5.007 -2.117 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.586 -3.911 -2.724 1.00 0.00 N ATOM 72 CD2 HIS A 177 -2.427 -5.908 -3.111 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.493 -4.151 -4.023 1.00 0.00 C ATOM 74 NE2 HIS A 177 -2.015 -5.389 -4.261 1.00 0.00 N ATOM 0 H HIS A 177 -2.360 -7.459 0.101 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.200 -5.299 0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.535 -4.066 -0.241 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.572 -5.527 -0.143 1.00 0.00 H new ATOM 0 HD1 HIS A 177 -1.276 -3.062 -2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.883 -6.878 -2.983 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.077 -3.484 -4.764 1.00 0.00 H new ATOM 83 N ASN A 178 -4.833 -7.300 -1.832 1.00 0.00 N ATOM 84 CA ASN A 178 -5.723 -7.612 -2.937 1.00 0.00 C ATOM 85 C ASN A 178 -7.173 -7.420 -2.487 1.00 0.00 C ATOM 86 O ASN A 178 -8.075 -7.321 -3.317 1.00 0.00 O ATOM 87 CB ASN A 178 -5.556 -9.065 -3.386 1.00 0.00 C ATOM 88 CG ASN A 178 -6.721 -9.502 -4.274 1.00 0.00 C ATOM 89 OD1 ASN A 178 -7.753 -9.959 -3.810 1.00 0.00 O ATOM 90 ND2 ASN A 178 -6.500 -9.338 -5.575 1.00 0.00 N ATOM 0 H ASN A 178 -4.376 -8.109 -1.411 1.00 0.00 H new ATOM 0 HA ASN A 178 -5.477 -6.948 -3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -4.618 -9.176 -3.930 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -5.496 -9.715 -2.513 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -7.217 -9.601 -6.251 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.613 -8.950 -5.897 1.00 0.00 H new ATOM 97 N CYS A 179 -7.351 -7.374 -1.175 1.00 0.00 N ATOM 98 CA CYS A 179 -8.675 -7.196 -0.605 1.00 0.00 C ATOM 99 C CYS A 179 -8.584 -6.146 0.504 1.00 0.00 C ATOM 100 O CYS A 179 -9.548 -5.924 1.235 1.00 0.00 O ATOM 101 CB CYS A 179 -9.253 -8.517 -0.093 1.00 0.00 C ATOM 102 SG CYS A 179 -11.082 -8.450 -0.115 1.00 0.00 S ATOM 0 H CYS A 179 -6.600 -7.457 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 179 -9.362 -6.849 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -8.904 -9.342 -0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -8.900 -8.710 0.920 1.00 0.00 H new ATOM 0 HG CYS A 179 -11.563 -9.577 0.320 1.00 0.00 H new ATOM 108 N VAL A 180 -7.417 -5.525 0.593 1.00 0.00 N ATOM 109 CA VAL A 180 -7.187 -4.503 1.600 1.00 0.00 C ATOM 110 C VAL A 180 -6.794 -3.195 0.911 1.00 0.00 C ATOM 111 O VAL A 180 -7.298 -2.129 1.261 1.00 0.00 O ATOM 112 CB VAL A 180 -6.141 -4.986 2.606 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.375 -3.807 3.210 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.787 -5.838 3.701 1.00 0.00 C ATOM 0 H VAL A 180 -6.620 -5.710 -0.016 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.099 -4.312 2.166 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.426 -5.611 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.638 -4.178 3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -4.869 -3.257 2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.072 -3.144 3.722 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -6.022 -6.169 4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.534 -5.246 4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.266 -6.707 3.251 1.00 0.00 H new ATOM 124 N ASN A 181 -5.898 -3.318 -0.056 1.00 0.00 N ATOM 125 CA ASN A 181 -5.432 -2.158 -0.798 1.00 0.00 C ATOM 126 C ASN A 181 -6.633 -1.420 -1.390 1.00 0.00 C ATOM 127 O ASN A 181 -6.532 -0.247 -1.746 1.00 0.00 O ATOM 128 CB ASN A 181 -4.517 -2.573 -1.952 1.00 0.00 C ATOM 129 CG ASN A 181 -3.674 -1.392 -2.435 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.492 -1.280 -2.150 1.00 0.00 O ATOM 131 ND2 ASN A 181 -4.344 -0.517 -3.181 1.00 0.00 N ATOM 0 H ASN A 181 -5.481 -4.204 -0.344 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.878 -1.519 -0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.863 -3.383 -1.629 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -5.117 -2.957 -2.777 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.869 0.306 -3.551 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -5.332 -0.670 -3.382 1.00 0.00 H new ATOM 138 N ILE A 182 -7.745 -2.137 -1.477 1.00 0.00 N ATOM 139 CA ILE A 182 -8.964 -1.564 -2.020 1.00 0.00 C ATOM 140 C ILE A 182 -9.629 -0.690 -0.955 1.00 0.00 C ATOM 141 O ILE A 182 -10.445 0.173 -1.277 1.00 0.00 O ATOM 142 CB ILE A 182 -9.874 -2.665 -2.568 1.00 0.00 C ATOM 143 CG1 ILE A 182 -9.163 -3.475 -3.654 1.00 0.00 C ATOM 144 CG2 ILE A 182 -11.201 -2.083 -3.063 1.00 0.00 C ATOM 145 CD1 ILE A 182 -8.659 -4.810 -3.101 1.00 0.00 C ATOM 0 H ILE A 182 -7.826 -3.110 -1.180 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.738 -0.917 -2.868 1.00 0.00 H new ATOM 0 HB ILE A 182 -10.106 -3.352 -1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.846 -3.656 -4.484 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.325 -2.902 -4.050 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.830 -2.886 -3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.711 -1.587 -2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.008 -1.361 -3.857 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.158 -5.366 -3.893 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.957 -4.625 -2.287 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -9.502 -5.391 -2.728 1.00 0.00 H new ATOM 157 N THR A 183 -9.255 -0.941 0.290 1.00 0.00 N ATOM 158 CA THR A 183 -9.806 -0.187 1.405 1.00 0.00 C ATOM 159 C THR A 183 -8.794 0.849 1.897 1.00 0.00 C ATOM 160 O THR A 183 -9.165 1.816 2.563 1.00 0.00 O ATOM 161 CB THR A 183 -10.231 -1.183 2.485 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.338 -1.870 1.908 1.00 0.00 O ATOM 163 CG2 THR A 183 -10.820 -0.494 3.717 1.00 0.00 C ATOM 0 H THR A 183 -8.577 -1.656 0.553 1.00 0.00 H new ATOM 0 HA THR A 183 -10.686 0.381 1.104 1.00 0.00 H new ATOM 0 HB THR A 183 -9.372 -1.785 2.782 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.675 -2.537 2.542 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.105 -1.246 4.453 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.076 0.174 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.699 0.081 3.427 1.00 0.00 H new ATOM 171 N ILE A 184 -7.537 0.613 1.553 1.00 0.00 N ATOM 172 CA ILE A 184 -6.470 1.514 1.953 1.00 0.00 C ATOM 173 C ILE A 184 -6.067 2.382 0.758 1.00 0.00 C ATOM 174 O ILE A 184 -5.890 3.591 0.896 1.00 0.00 O ATOM 175 CB ILE A 184 -5.308 0.731 2.564 1.00 0.00 C ATOM 176 CG1 ILE A 184 -5.680 0.183 3.943 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.036 1.582 2.610 1.00 0.00 C ATOM 178 CD1 ILE A 184 -4.561 -0.696 4.504 1.00 0.00 C ATOM 0 H ILE A 184 -7.233 -0.189 1.001 1.00 0.00 H new ATOM 0 HA ILE A 184 -6.815 2.189 2.736 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.100 -0.125 1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.875 1.010 4.626 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -6.601 -0.396 3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.225 1.001 3.049 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -3.762 1.881 1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.215 2.471 3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -4.851 -1.073 5.485 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -4.385 -1.535 3.831 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -3.648 -0.108 4.597 1.00 0.00 H new ATOM 190 N LYS A 185 -5.933 1.729 -0.388 1.00 0.00 N ATOM 191 CA LYS A 185 -5.554 2.425 -1.606 1.00 0.00 C ATOM 192 C LYS A 185 -4.030 2.407 -1.745 1.00 0.00 C ATOM 193 O LYS A 185 -3.506 2.297 -2.852 1.00 0.00 O ATOM 194 CB LYS A 185 -6.156 3.831 -1.629 1.00 0.00 C ATOM 195 CG LYS A 185 -6.566 4.229 -3.048 1.00 0.00 C ATOM 196 CD LYS A 185 -7.855 3.517 -3.466 1.00 0.00 C ATOM 197 CE LYS A 185 -7.941 3.391 -4.988 1.00 0.00 C ATOM 198 NZ LYS A 185 -7.568 2.024 -5.417 1.00 0.00 N ATOM 0 H LYS A 185 -6.080 0.726 -0.498 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.961 1.914 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.025 3.869 -0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.431 4.547 -1.242 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.709 5.308 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.766 3.980 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.891 2.526 -3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.718 4.070 -3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.953 3.619 -5.321 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.279 4.119 -5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -7.632 1.956 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -6.594 1.819 -5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -8.216 1.335 -4.984 1.00 0.00 H new ATOM 212 N GLN A 186 -3.362 2.516 -0.606 1.00 0.00 N ATOM 213 CA GLN A 186 -1.909 2.514 -0.587 1.00 0.00 C ATOM 214 C GLN A 186 -1.394 1.606 0.532 1.00 0.00 C ATOM 215 O GLN A 186 -1.102 2.076 1.632 1.00 0.00 O ATOM 216 CB GLN A 186 -1.360 3.934 -0.438 1.00 0.00 C ATOM 217 CG GLN A 186 -1.966 4.869 -1.487 1.00 0.00 C ATOM 218 CD GLN A 186 -2.878 5.909 -0.833 1.00 0.00 C ATOM 219 OE1 GLN A 186 -3.601 5.436 0.177 1.00 0.00 O flip ATOM 220 NE2 GLN A 186 -2.922 7.065 -1.220 1.00 0.00 N flip ATOM 0 H GLN A 186 -3.800 2.606 0.311 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.553 2.121 -1.540 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -1.581 4.310 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.275 3.921 -0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.169 5.372 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.534 4.287 -2.213 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -2.340 7.363 -2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -3.541 7.733 -0.761 1.00 0.00 H new ATOM 229 N HIS A 187 -1.299 0.324 0.215 1.00 0.00 N ATOM 230 CA HIS A 187 -0.825 -0.653 1.180 1.00 0.00 C ATOM 231 C HIS A 187 0.662 -0.926 0.946 1.00 0.00 C ATOM 232 O HIS A 187 1.512 -0.129 1.338 1.00 0.00 O ATOM 233 CB HIS A 187 -1.676 -1.923 1.130 1.00 0.00 C ATOM 234 CG HIS A 187 -1.206 -3.014 2.062 1.00 0.00 C ATOM 235 ND1 HIS A 187 -0.128 -2.858 2.916 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.678 -4.278 2.265 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.033 -3.984 3.597 1.00 0.00 C ATOM 238 NE2 HIS A 187 -0.929 -4.863 3.192 1.00 0.00 N ATOM 0 H HIS A 187 -1.542 -0.062 -0.697 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.931 -0.254 2.189 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.707 -1.667 1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.678 -2.307 0.110 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.519 -4.727 1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 187 0.792 -4.173 4.342 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -1.052 -5.813 3.543 1.00 0.00 H new ATOM 247 N THR A 188 0.930 -2.056 0.307 1.00 0.00 N ATOM 248 CA THR A 188 2.300 -2.444 0.015 1.00 0.00 C ATOM 249 C THR A 188 3.129 -1.219 -0.373 1.00 0.00 C ATOM 250 O THR A 188 4.335 -1.181 -0.133 1.00 0.00 O ATOM 251 CB THR A 188 2.264 -3.523 -1.069 1.00 0.00 C ATOM 252 OG1 THR A 188 2.412 -4.743 -0.348 1.00 0.00 O ATOM 253 CG2 THR A 188 3.492 -3.477 -1.980 1.00 0.00 C ATOM 0 H THR A 188 0.222 -2.715 -0.017 1.00 0.00 H new ATOM 0 HA THR A 188 2.790 -2.863 0.894 1.00 0.00 H new ATOM 0 HB THR A 188 1.362 -3.406 -1.669 1.00 0.00 H new ATOM 0 HG1 THR A 188 3.325 -4.807 0.003 1.00 0.00 H new ATOM 0 HG21 THR A 188 3.417 -4.263 -2.732 1.00 0.00 H new ATOM 0 HG22 THR A 188 3.543 -2.507 -2.474 1.00 0.00 H new ATOM 0 HG23 THR A 188 4.392 -3.629 -1.385 1.00 0.00 H new ATOM 261 N VAL A 189 2.451 -0.248 -0.966 1.00 0.00 N ATOM 262 CA VAL A 189 3.111 0.975 -1.391 1.00 0.00 C ATOM 263 C VAL A 189 4.120 1.402 -0.322 1.00 0.00 C ATOM 264 O VAL A 189 5.134 2.025 -0.634 1.00 0.00 O ATOM 265 CB VAL A 189 2.069 2.054 -1.693 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.679 3.452 -1.581 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.443 1.839 -3.073 1.00 0.00 C ATOM 0 H VAL A 189 1.451 -0.283 -1.162 1.00 0.00 H new ATOM 0 HA VAL A 189 3.665 0.809 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 189 1.277 1.973 -0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.917 4.200 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 189 3.056 3.604 -0.570 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.499 3.549 -2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.706 2.619 -3.264 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.221 1.880 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.956 0.864 -3.104 1.00 0.00 H new ATOM 277 N THR A 190 3.806 1.050 0.916 1.00 0.00 N ATOM 278 CA THR A 190 4.673 1.390 2.033 1.00 0.00 C ATOM 279 C THR A 190 6.142 1.254 1.627 1.00 0.00 C ATOM 280 O THR A 190 6.920 2.196 1.773 1.00 0.00 O ATOM 281 CB THR A 190 4.285 0.504 3.218 1.00 0.00 C ATOM 282 OG1 THR A 190 4.519 -0.822 2.751 1.00 0.00 O ATOM 283 CG2 THR A 190 2.783 0.538 3.508 1.00 0.00 C ATOM 0 H THR A 190 2.964 0.533 1.171 1.00 0.00 H new ATOM 0 HA THR A 190 4.546 2.431 2.331 1.00 0.00 H new ATOM 0 HB THR A 190 4.833 0.824 4.105 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.593 -0.816 1.774 1.00 0.00 H new ATOM 0 HG21 THR A 190 2.562 -0.108 4.358 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.480 1.559 3.740 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.236 0.187 2.633 1.00 0.00 H new