USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=5 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 173 ASN : amide:sc= -4.26! C(o=-9.2!,f=-16!) USER MOD Set 1.2: A 174 ASN : amide:sc= -4.89! C(o=-9.2!,f=-10!) USER MOD Single : A 177 HIS :FLIP no HD1:sc= -0.0679 F(o=-0.66,f=-0.068) USER MOD Single : A 178 ASN : amide:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 179 CYS SG : rot -21:sc= 0.34 USER MOD Single : A 181 ASN : amide:sc= -4.58 K(o=-4.6,f=-7.5!) 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 187 HIS : no HD1:sc= -6.75 K(o=-6.7,f=-7.9!) USER MOD Single : A 188 THR OG1 : rot -123:sc= 1.41 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 0.325 -9.789 4.068 1.00 0.00 N ATOM 2 CA ASN A 173 0.909 -8.459 4.077 1.00 0.00 C ATOM 3 C ASN A 173 0.414 -7.680 2.857 1.00 0.00 C ATOM 4 O ASN A 173 -0.671 -7.948 2.343 1.00 0.00 O ATOM 5 CB ASN A 173 2.435 -8.526 4.008 1.00 0.00 C ATOM 6 CG ASN A 173 2.905 -8.888 2.597 1.00 0.00 C ATOM 7 OD1 ASN A 173 2.191 -9.491 1.813 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.142 -8.486 2.319 1.00 0.00 N ATOM 0 HA ASN A 173 0.612 -7.968 5.003 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.858 -7.565 4.301 1.00 0.00 H new ATOM 0 HB3 ASN A 173 2.803 -9.266 4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 173 4.547 -8.678 1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 173 4.686 -7.985 3.022 1.00 0.00 H new ATOM 15 N ASN A 174 1.234 -6.732 2.428 1.00 0.00 N ATOM 16 CA ASN A 174 0.894 -5.913 1.277 1.00 0.00 C ATOM 17 C ASN A 174 0.201 -6.781 0.226 1.00 0.00 C ATOM 18 O ASN A 174 -0.653 -6.300 -0.518 1.00 0.00 O ATOM 19 CB ASN A 174 2.146 -5.308 0.641 1.00 0.00 C ATOM 20 CG ASN A 174 3.119 -6.403 0.199 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.814 -7.241 -0.633 1.00 0.00 O ATOM 22 ND2 ASN A 174 4.305 -6.349 0.799 1.00 0.00 N ATOM 0 H ASN A 174 2.133 -6.513 2.857 1.00 0.00 H new ATOM 0 HA ASN A 174 0.240 -5.110 1.617 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.864 -4.699 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.637 -4.646 1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 174 5.024 -7.036 0.571 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.496 -5.621 1.487 1.00 0.00 H new ATOM 29 N PHE A 175 0.594 -8.045 0.196 1.00 0.00 N ATOM 30 CA PHE A 175 0.023 -8.985 -0.752 1.00 0.00 C ATOM 31 C PHE A 175 -1.431 -9.306 -0.398 1.00 0.00 C ATOM 32 O PHE A 175 -2.342 -9.005 -1.169 1.00 0.00 O ATOM 33 CB PHE A 175 0.850 -10.269 -0.665 1.00 0.00 C ATOM 34 CG PHE A 175 0.991 -11.011 -1.996 1.00 0.00 C ATOM 35 CD1 PHE A 175 1.579 -10.398 -3.058 1.00 0.00 C ATOM 36 CD2 PHE A 175 0.527 -12.284 -2.118 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.710 -11.086 -4.293 1.00 0.00 C ATOM 38 CE2 PHE A 175 0.658 -12.972 -3.353 1.00 0.00 C ATOM 39 CZ PHE A 175 1.246 -12.359 -4.414 1.00 0.00 C ATOM 0 H PHE A 175 1.302 -8.441 0.814 1.00 0.00 H new ATOM 0 HA PHE A 175 0.040 -8.557 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.844 -10.024 -0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.390 -10.936 0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 175 1.947 -9.387 -2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 175 0.059 -12.771 -1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 175 2.178 -10.599 -5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 175 0.290 -13.983 -3.449 1.00 0.00 H new ATOM 0 HZ PHE A 175 1.345 -12.883 -5.353 1.00 0.00 H new ATOM 49 N VAL A 176 -1.604 -9.911 0.768 1.00 0.00 N ATOM 50 CA VAL A 176 -2.930 -10.274 1.233 1.00 0.00 C ATOM 51 C VAL A 176 -3.749 -9.004 1.471 1.00 0.00 C ATOM 52 O VAL A 176 -4.884 -8.896 1.010 1.00 0.00 O ATOM 53 CB VAL A 176 -2.825 -11.160 2.476 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.180 -11.288 3.176 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.257 -12.536 2.124 1.00 0.00 C ATOM 0 H VAL A 176 -0.846 -10.159 1.404 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.452 -10.860 0.476 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.134 -10.681 3.170 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.076 -11.923 4.056 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.527 -10.300 3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.903 -11.732 2.491 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.193 -13.145 3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.910 -13.025 1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.262 -12.420 1.694 1.00 0.00 H new ATOM 65 N HIS A 177 -3.141 -8.073 2.193 1.00 0.00 N ATOM 66 CA HIS A 177 -3.799 -6.814 2.499 1.00 0.00 C ATOM 67 C HIS A 177 -4.195 -6.114 1.198 1.00 0.00 C ATOM 68 O HIS A 177 -5.040 -5.221 1.202 1.00 0.00 O ATOM 69 CB HIS A 177 -2.917 -5.945 3.396 1.00 0.00 C ATOM 70 CG HIS A 177 -2.617 -6.558 4.743 1.00 0.00 C ATOM 71 ND1 HIS A 177 -2.379 -7.853 5.100 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 -2.538 -5.810 5.907 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 -2.166 -7.894 6.409 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 -2.264 -6.629 6.911 1.00 0.00 N flip ATOM 0 H HIS A 177 -2.200 -8.166 2.575 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.713 -7.003 3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.977 -5.747 2.881 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -3.407 -4.983 3.547 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -2.676 -4.742 5.982 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -1.950 -8.783 6.983 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -2.147 -6.361 7.888 1.00 0.00 H new ATOM 83 N ASN A 178 -3.564 -6.545 0.115 1.00 0.00 N ATOM 84 CA ASN A 178 -3.840 -5.969 -1.190 1.00 0.00 C ATOM 85 C ASN A 178 -5.354 -5.910 -1.407 1.00 0.00 C ATOM 86 O ASN A 178 -5.894 -4.861 -1.756 1.00 0.00 O ATOM 87 CB ASN A 178 -3.236 -6.823 -2.307 1.00 0.00 C ATOM 88 CG ASN A 178 -3.362 -6.122 -3.661 1.00 0.00 C ATOM 89 OD1 ASN A 178 -3.912 -6.649 -4.614 1.00 0.00 O ATOM 90 ND2 ASN A 178 -2.820 -4.907 -3.695 1.00 0.00 N ATOM 0 H ASN A 178 -2.863 -7.286 0.115 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.400 -4.972 -1.219 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.186 -7.020 -2.092 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -3.740 -7.789 -2.345 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -2.850 -4.359 -4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -2.374 -4.524 -2.861 1.00 0.00 H new ATOM 97 N CYS A 179 -5.995 -7.049 -1.193 1.00 0.00 N ATOM 98 CA CYS A 179 -7.436 -7.141 -1.360 1.00 0.00 C ATOM 99 C CYS A 179 -8.077 -5.940 -0.660 1.00 0.00 C ATOM 100 O CYS A 179 -9.166 -5.509 -1.035 1.00 0.00 O ATOM 101 CB CYS A 179 -7.984 -8.468 -0.832 1.00 0.00 C ATOM 102 SG CYS A 179 -9.809 -8.484 -0.954 1.00 0.00 S ATOM 0 H CYS A 179 -5.543 -7.917 -0.905 1.00 0.00 H new ATOM 0 HA CYS A 179 -7.684 -7.118 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.566 -9.297 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.679 -8.610 0.205 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.249 -7.263 -1.033 1.00 0.00 H new ATOM 108 N VAL A 180 -7.376 -5.436 0.344 1.00 0.00 N ATOM 109 CA VAL A 180 -7.863 -4.294 1.098 1.00 0.00 C ATOM 110 C VAL A 180 -7.184 -3.022 0.586 1.00 0.00 C ATOM 111 O VAL A 180 -7.766 -1.939 0.640 1.00 0.00 O ATOM 112 CB VAL A 180 -7.646 -4.525 2.595 1.00 0.00 C ATOM 113 CG1 VAL A 180 -8.346 -3.447 3.424 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.111 -5.923 3.007 1.00 0.00 C ATOM 0 H VAL A 180 -6.474 -5.798 0.653 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.936 -4.171 0.953 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.576 -4.456 2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -8.176 -3.635 4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.946 -2.468 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.416 -3.468 3.219 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -7.946 -6.061 4.075 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.173 -6.033 2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.546 -6.672 2.452 1.00 0.00 H new ATOM 124 N ASN A 181 -5.965 -3.195 0.099 1.00 0.00 N ATOM 125 CA ASN A 181 -5.202 -2.074 -0.423 1.00 0.00 C ATOM 126 C ASN A 181 -5.988 -1.411 -1.556 1.00 0.00 C ATOM 127 O ASN A 181 -5.801 -0.228 -1.837 1.00 0.00 O ATOM 128 CB ASN A 181 -3.859 -2.538 -0.990 1.00 0.00 C ATOM 129 CG ASN A 181 -2.949 -1.346 -1.290 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.519 -1.126 -2.410 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.679 -0.590 -0.229 1.00 0.00 N ATOM 0 H ASN A 181 -5.486 -4.095 0.055 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.027 -1.376 0.395 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.370 -3.203 -0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.024 -3.112 -1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.080 0.230 -0.326 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.071 -0.830 0.681 1.00 0.00 H new ATOM 138 N ILE A 182 -6.852 -2.202 -2.177 1.00 0.00 N ATOM 139 CA ILE A 182 -7.667 -1.707 -3.273 1.00 0.00 C ATOM 140 C ILE A 182 -8.785 -0.826 -2.713 1.00 0.00 C ATOM 141 O ILE A 182 -9.485 -0.150 -3.466 1.00 0.00 O ATOM 142 CB ILE A 182 -8.169 -2.867 -4.133 1.00 0.00 C ATOM 143 CG1 ILE A 182 -7.106 -3.302 -5.144 1.00 0.00 C ATOM 144 CG2 ILE A 182 -9.494 -2.513 -4.812 1.00 0.00 C ATOM 145 CD1 ILE A 182 -5.702 -3.184 -4.547 1.00 0.00 C ATOM 0 H ILE A 182 -7.005 -3.183 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.072 -1.082 -3.939 1.00 0.00 H new ATOM 0 HB ILE A 182 -8.359 -3.718 -3.479 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -7.290 -4.332 -5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.177 -2.686 -6.040 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -9.829 -3.355 -5.418 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.244 -2.291 -4.053 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -9.354 -1.640 -5.450 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -4.965 -3.499 -5.286 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -5.513 -2.148 -4.264 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -5.627 -3.820 -3.665 1.00 0.00 H new ATOM 157 N THR A 183 -8.921 -0.864 -1.395 1.00 0.00 N ATOM 158 CA THR A 183 -9.943 -0.078 -0.726 1.00 0.00 C ATOM 159 C THR A 183 -9.299 0.986 0.165 1.00 0.00 C ATOM 160 O THR A 183 -9.953 1.953 0.555 1.00 0.00 O ATOM 161 CB THR A 183 -10.855 -1.041 0.039 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.511 -1.783 -0.985 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.993 -0.318 0.763 1.00 0.00 C ATOM 0 H THR A 183 -8.340 -1.427 -0.773 1.00 0.00 H new ATOM 0 HA THR A 183 -10.554 0.470 -1.444 1.00 0.00 H new ATOM 0 HB THR A 183 -10.265 -1.604 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 183 -12.121 -2.433 -0.578 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.610 -1.046 1.290 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.577 0.390 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.604 0.218 0.037 1.00 0.00 H new ATOM 171 N ILE A 184 -8.026 0.771 0.464 1.00 0.00 N ATOM 172 CA ILE A 184 -7.287 1.700 1.302 1.00 0.00 C ATOM 173 C ILE A 184 -6.346 2.531 0.428 1.00 0.00 C ATOM 174 O ILE A 184 -6.200 3.734 0.638 1.00 0.00 O ATOM 175 CB ILE A 184 -6.576 0.952 2.432 1.00 0.00 C ATOM 176 CG1 ILE A 184 -7.569 0.517 3.511 1.00 0.00 C ATOM 177 CG2 ILE A 184 -5.432 1.789 3.008 1.00 0.00 C ATOM 178 CD1 ILE A 184 -6.962 -0.559 4.413 1.00 0.00 C ATOM 0 H ILE A 184 -7.488 -0.033 0.141 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.968 2.397 1.790 1.00 0.00 H new ATOM 0 HB ILE A 184 -6.134 0.046 2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -7.859 1.379 4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -8.476 0.135 3.043 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.943 1.235 3.809 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.708 2.005 2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.829 2.724 3.403 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.689 -0.850 5.171 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.695 -1.429 3.813 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.069 -0.165 4.899 1.00 0.00 H new ATOM 190 N LYS A 185 -5.734 1.857 -0.534 1.00 0.00 N ATOM 191 CA LYS A 185 -4.812 2.520 -1.442 1.00 0.00 C ATOM 192 C LYS A 185 -3.777 3.300 -0.629 1.00 0.00 C ATOM 193 O LYS A 185 -3.639 4.511 -0.794 1.00 0.00 O ATOM 194 CB LYS A 185 -5.576 3.378 -2.451 1.00 0.00 C ATOM 195 CG LYS A 185 -5.716 2.654 -3.791 1.00 0.00 C ATOM 196 CD LYS A 185 -4.829 3.297 -4.858 1.00 0.00 C ATOM 197 CE LYS A 185 -4.006 2.241 -5.597 1.00 0.00 C ATOM 198 NZ LYS A 185 -4.876 1.422 -6.469 1.00 0.00 N ATOM 0 H LYS A 185 -5.858 0.859 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.266 1.786 -2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.564 3.616 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.055 4.324 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.445 1.605 -3.672 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.756 2.679 -4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.448 3.844 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -4.162 4.023 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -3.235 2.726 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -3.496 1.600 -4.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.301 0.710 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.596 0.944 -5.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -5.343 2.035 -7.167 1.00 0.00 H new ATOM 212 N GLN A 186 -3.076 2.576 0.231 1.00 0.00 N ATOM 213 CA GLN A 186 -2.058 3.185 1.069 1.00 0.00 C ATOM 214 C GLN A 186 -0.961 2.171 1.394 1.00 0.00 C ATOM 215 O GLN A 186 0.224 2.454 1.219 1.00 0.00 O ATOM 216 CB GLN A 186 -2.672 3.759 2.347 1.00 0.00 C ATOM 217 CG GLN A 186 -2.795 5.281 2.262 1.00 0.00 C ATOM 218 CD GLN A 186 -2.835 5.907 3.658 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.909 6.572 4.095 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.955 5.659 4.330 1.00 0.00 N ATOM 0 H GLN A 186 -3.193 1.572 0.365 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.608 4.011 0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.656 3.320 2.511 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.056 3.488 3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.953 5.687 1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.699 5.546 1.715 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.691 5.095 3.905 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -4.079 6.033 5.271 1.00 0.00 H new ATOM 229 N HIS A 187 -1.393 1.009 1.863 1.00 0.00 N ATOM 230 CA HIS A 187 -0.463 -0.050 2.214 1.00 0.00 C ATOM 231 C HIS A 187 0.403 -0.396 1.001 1.00 0.00 C ATOM 232 O HIS A 187 1.335 0.335 0.670 1.00 0.00 O ATOM 233 CB HIS A 187 -1.206 -1.262 2.778 1.00 0.00 C ATOM 234 CG HIS A 187 -0.307 -2.420 3.140 1.00 0.00 C ATOM 235 ND1 HIS A 187 1.067 -2.382 2.978 1.00 0.00 N ATOM 236 CD2 HIS A 187 -0.599 -3.648 3.657 1.00 0.00 C ATOM 237 CE1 HIS A 187 1.568 -3.540 3.381 1.00 0.00 C ATOM 238 NE2 HIS A 187 0.534 -4.324 3.801 1.00 0.00 N ATOM 0 H HIS A 187 -2.376 0.778 2.008 1.00 0.00 H new ATOM 0 HA HIS A 187 0.203 0.294 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -1.761 -0.955 3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.939 -1.600 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -1.586 -4.009 3.907 1.00 0.00 H new ATOM 0 HE1 HIS A 187 2.612 -3.815 3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 187 0.618 -5.273 4.166 1.00 0.00 H new ATOM 247 N THR A 188 0.064 -1.511 0.372 1.00 0.00 N ATOM 248 CA THR A 188 0.797 -1.964 -0.797 1.00 0.00 C ATOM 249 C THR A 188 1.262 -0.768 -1.631 1.00 0.00 C ATOM 250 O THR A 188 2.412 -0.719 -2.065 1.00 0.00 O ATOM 251 CB THR A 188 -0.098 -2.934 -1.571 1.00 0.00 C ATOM 252 OG1 THR A 188 -0.807 -3.637 -0.556 1.00 0.00 O ATOM 253 CG2 THR A 188 0.703 -4.022 -2.290 1.00 0.00 C ATOM 0 H THR A 188 -0.710 -2.115 0.650 1.00 0.00 H new ATOM 0 HA THR A 188 1.705 -2.495 -0.513 1.00 0.00 H new ATOM 0 HB THR A 188 -0.691 -2.380 -2.299 1.00 0.00 H new ATOM 0 HG1 THR A 188 -0.650 -4.599 -0.654 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.021 -4.683 -2.824 1.00 0.00 H new ATOM 0 HG22 THR A 188 1.389 -3.560 -2.999 1.00 0.00 H new ATOM 0 HG23 THR A 188 1.270 -4.599 -1.560 1.00 0.00 H new ATOM 261 N VAL A 189 0.344 0.166 -1.829 1.00 0.00 N ATOM 262 CA VAL A 189 0.646 1.359 -2.604 1.00 0.00 C ATOM 263 C VAL A 189 2.038 1.868 -2.227 1.00 0.00 C ATOM 264 O VAL A 189 2.873 2.103 -3.098 1.00 0.00 O ATOM 265 CB VAL A 189 -0.450 2.407 -2.398 1.00 0.00 C ATOM 266 CG1 VAL A 189 -0.027 3.761 -2.968 1.00 0.00 C ATOM 267 CG2 VAL A 189 -1.774 1.943 -3.010 1.00 0.00 C ATOM 0 H VAL A 189 -0.609 0.122 -1.467 1.00 0.00 H new ATOM 0 HA VAL A 189 0.662 1.129 -3.669 1.00 0.00 H new ATOM 0 HB VAL A 189 -0.601 2.528 -1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -0.824 4.488 -2.809 1.00 0.00 H new ATOM 0 HG12 VAL A 189 0.879 4.100 -2.466 1.00 0.00 H new ATOM 0 HG13 VAL A 189 0.165 3.662 -4.036 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -2.536 2.706 -2.850 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -1.643 1.780 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -2.087 1.012 -2.537 1.00 0.00 H new ATOM 277 N THR A 190 2.245 2.022 -0.927 1.00 0.00 N ATOM 278 CA THR A 190 3.523 2.500 -0.424 1.00 0.00 C ATOM 279 C THR A 190 4.672 1.710 -1.054 1.00 0.00 C ATOM 280 O THR A 190 5.702 2.283 -1.407 1.00 0.00 O ATOM 281 CB THR A 190 3.491 2.412 1.103 1.00 0.00 C ATOM 282 OG1 THR A 190 4.510 3.316 1.523 1.00 0.00 O ATOM 283 CG2 THR A 190 3.962 1.052 1.622 1.00 0.00 C ATOM 0 H THR A 190 1.550 1.824 -0.207 1.00 0.00 H new ATOM 0 HA THR A 190 3.694 3.540 -0.701 1.00 0.00 H new ATOM 0 HB THR A 190 2.478 2.603 1.457 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.558 3.323 2.502 1.00 0.00 H new ATOM 0 HG21 THR A 190 3.920 1.044 2.711 1.00 0.00 H new ATOM 0 HG22 THR A 190 3.315 0.268 1.228 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.987 0.874 1.298 1.00 0.00 H new