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 178 ASN : amide:sc= -2.47! C(o=-6.8!,f=-8.1!) USER MOD Set 1.2: A 181 ASN : amide:sc= -4.35 K(o=-6.8,f=-3.1) USER MOD Set 2.1: A 177 HIS : no HE2:sc= -20! C(o=-24!,f=-21!) USER MOD Set 2.2: A 187 HIS : no HD1:sc= -4.2 K(o=-24,f=-22) USER MOD Set 3.1: A 174 ASN : amide:sc= -0.6 K(o=-0.097,f=-4.2!) USER MOD Set 3.2: A 188 THR OG1 : rot -25:sc= 0.504 USER MOD Single : A 173 ASN : amide:sc= -0.615 X(o=-0.62,f=-0.41) USER MOD Single : A 179 CYS SG : rot -17:sc= 0.383 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= -0.517 X(o=-0.52,f=-0.18) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.957 -9.211 5.236 1.00 0.00 N ATOM 2 CA ASN A 173 1.234 -7.981 4.960 1.00 0.00 C ATOM 3 C ASN A 173 1.748 -7.376 3.650 1.00 0.00 C ATOM 4 O ASN A 173 2.763 -7.820 3.114 1.00 0.00 O ATOM 5 CB ASN A 173 1.450 -6.953 6.072 1.00 0.00 C ATOM 6 CG ASN A 173 1.058 -7.528 7.433 1.00 0.00 C ATOM 7 OD1 ASN A 173 0.091 -7.118 8.053 1.00 0.00 O ATOM 8 ND2 ASN A 173 1.861 -8.498 7.863 1.00 0.00 N ATOM 0 HA ASN A 173 0.173 -8.221 4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 173 2.496 -6.646 6.090 1.00 0.00 H new ATOM 0 HB3 ASN A 173 0.859 -6.060 5.867 1.00 0.00 H new ATOM 0 HD21 ASN A 173 1.684 -8.946 8.762 1.00 0.00 H new ATOM 0 HD22 ASN A 173 2.654 -8.794 7.294 1.00 0.00 H new ATOM 15 N ASN A 174 1.025 -6.374 3.174 1.00 0.00 N ATOM 16 CA ASN A 174 1.395 -5.705 1.939 1.00 0.00 C ATOM 17 C ASN A 174 0.816 -6.478 0.752 1.00 0.00 C ATOM 18 O ASN A 174 0.263 -5.882 -0.172 1.00 0.00 O ATOM 19 CB ASN A 174 2.914 -5.654 1.774 1.00 0.00 C ATOM 20 CG ASN A 174 3.327 -4.511 0.844 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.925 -4.436 -0.306 1.00 0.00 O ATOM 22 ND2 ASN A 174 4.151 -3.629 1.403 1.00 0.00 N ATOM 0 H ASN A 174 0.184 -6.009 3.621 1.00 0.00 H new ATOM 0 HA ASN A 174 1.002 -4.689 1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.385 -5.523 2.748 1.00 0.00 H new ATOM 0 HB3 ASN A 174 3.272 -6.602 1.372 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.485 -2.830 0.864 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.449 -3.751 2.371 1.00 0.00 H new ATOM 29 N PHE A 175 0.962 -7.793 0.815 1.00 0.00 N ATOM 30 CA PHE A 175 0.461 -8.654 -0.242 1.00 0.00 C ATOM 31 C PHE A 175 -1.027 -8.951 -0.049 1.00 0.00 C ATOM 32 O PHE A 175 -1.878 -8.286 -0.639 1.00 0.00 O ATOM 33 CB PHE A 175 1.246 -9.965 -0.162 1.00 0.00 C ATOM 34 CG PHE A 175 2.362 -10.087 -1.201 1.00 0.00 C ATOM 35 CD1 PHE A 175 3.561 -9.483 -0.984 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.156 -10.801 -2.340 1.00 0.00 C ATOM 37 CE1 PHE A 175 4.597 -9.596 -1.949 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.192 -10.914 -3.304 1.00 0.00 C ATOM 39 CZ PHE A 175 4.391 -10.309 -3.088 1.00 0.00 C ATOM 0 H PHE A 175 1.421 -8.284 1.583 1.00 0.00 H new ATOM 0 HA PHE A 175 0.584 -8.165 -1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.679 -10.057 0.834 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.555 -10.799 -0.287 1.00 0.00 H new ATOM 0 HD1 PHE A 175 3.725 -8.918 -0.078 1.00 0.00 H new ATOM 0 HD2 PHE A 175 1.204 -11.282 -2.511 1.00 0.00 H new ATOM 0 HE1 PHE A 175 5.549 -9.115 -1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 175 3.028 -11.480 -4.209 1.00 0.00 H new ATOM 0 HZ PHE A 175 5.179 -10.395 -3.821 1.00 0.00 H new ATOM 49 N VAL A 176 -1.296 -9.950 0.780 1.00 0.00 N ATOM 50 CA VAL A 176 -2.666 -10.343 1.057 1.00 0.00 C ATOM 51 C VAL A 176 -3.452 -9.124 1.546 1.00 0.00 C ATOM 52 O VAL A 176 -4.681 -9.102 1.474 1.00 0.00 O ATOM 53 CB VAL A 176 -2.686 -11.504 2.052 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.116 -11.825 2.494 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.002 -12.741 1.465 1.00 0.00 C ATOM 0 H VAL A 176 -0.588 -10.498 1.268 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.152 -10.701 0.149 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.125 -11.198 2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.101 -12.654 3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.555 -10.949 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.712 -12.101 1.624 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.030 -13.552 2.193 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.523 -13.049 0.558 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.965 -12.504 1.225 1.00 0.00 H new ATOM 65 N HIS A 177 -2.712 -8.139 2.034 1.00 0.00 N ATOM 66 CA HIS A 177 -3.325 -6.921 2.535 1.00 0.00 C ATOM 67 C HIS A 177 -3.807 -6.068 1.360 1.00 0.00 C ATOM 68 O HIS A 177 -4.419 -5.020 1.558 1.00 0.00 O ATOM 69 CB HIS A 177 -2.363 -6.168 3.458 1.00 0.00 C ATOM 70 CG HIS A 177 -1.718 -4.962 2.819 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.275 -3.874 3.551 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.444 -4.684 1.512 1.00 0.00 C ATOM 73 CE1 HIS A 177 -0.761 -2.986 2.712 1.00 0.00 C ATOM 74 NE2 HIS A 177 -0.867 -3.490 1.449 1.00 0.00 N ATOM 0 H HIS A 177 -1.694 -8.160 2.093 1.00 0.00 H new ATOM 0 HA HIS A 177 -4.197 -7.171 3.140 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.905 -5.849 4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.582 -6.853 3.789 1.00 0.00 H new ATOM 0 HD1 HIS A 177 -1.334 -3.773 4.564 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.660 -5.326 0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.333 -2.031 2.981 1.00 0.00 H new ATOM 83 N ASN A 178 -3.514 -6.550 0.160 1.00 0.00 N ATOM 84 CA ASN A 178 -3.910 -5.845 -1.046 1.00 0.00 C ATOM 85 C ASN A 178 -5.436 -5.839 -1.151 1.00 0.00 C ATOM 86 O ASN A 178 -6.040 -4.796 -1.394 1.00 0.00 O ATOM 87 CB ASN A 178 -3.354 -6.535 -2.294 1.00 0.00 C ATOM 88 CG ASN A 178 -4.051 -6.027 -3.558 1.00 0.00 C ATOM 89 OD1 ASN A 178 -4.070 -4.843 -3.854 1.00 0.00 O ATOM 90 ND2 ASN A 178 -4.619 -6.986 -4.283 1.00 0.00 N ATOM 0 H ASN A 178 -3.007 -7.420 -0.002 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.516 -4.830 -0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.282 -6.353 -2.367 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -3.489 -7.613 -2.208 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -5.109 -6.750 -5.146 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -4.565 -7.957 -3.976 1.00 0.00 H new ATOM 97 N CYS A 179 -6.015 -7.015 -0.961 1.00 0.00 N ATOM 98 CA CYS A 179 -7.459 -7.158 -1.030 1.00 0.00 C ATOM 99 C CYS A 179 -8.095 -5.990 -0.273 1.00 0.00 C ATOM 100 O CYS A 179 -9.207 -5.571 -0.593 1.00 0.00 O ATOM 101 CB CYS A 179 -7.921 -8.511 -0.484 1.00 0.00 C ATOM 102 SG CYS A 179 -9.748 -8.562 -0.404 1.00 0.00 S ATOM 0 H CYS A 179 -5.510 -7.878 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 179 -7.779 -7.132 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.554 -9.315 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.501 -8.675 0.508 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.219 -7.352 -0.471 1.00 0.00 H new ATOM 108 N VAL A 180 -7.362 -5.497 0.714 1.00 0.00 N ATOM 109 CA VAL A 180 -7.840 -4.386 1.518 1.00 0.00 C ATOM 110 C VAL A 180 -7.342 -3.072 0.913 1.00 0.00 C ATOM 111 O VAL A 180 -8.063 -2.076 0.906 1.00 0.00 O ATOM 112 CB VAL A 180 -7.411 -4.573 2.976 1.00 0.00 C ATOM 113 CG1 VAL A 180 -8.068 -3.525 3.878 1.00 0.00 C ATOM 114 CG2 VAL A 180 -7.725 -5.989 3.462 1.00 0.00 C ATOM 0 H VAL A 180 -6.440 -5.847 0.975 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.929 -4.353 1.514 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.331 -4.433 3.029 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -7.747 -3.679 4.908 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.773 -2.528 3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.152 -3.621 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -7.410 -6.095 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -8.797 -6.170 3.387 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -7.191 -6.712 2.845 1.00 0.00 H new ATOM 124 N ASN A 181 -6.113 -3.113 0.419 1.00 0.00 N ATOM 125 CA ASN A 181 -5.511 -1.939 -0.187 1.00 0.00 C ATOM 126 C ASN A 181 -6.490 -1.330 -1.192 1.00 0.00 C ATOM 127 O ASN A 181 -6.674 -0.114 -1.226 1.00 0.00 O ATOM 128 CB ASN A 181 -4.228 -2.303 -0.938 1.00 0.00 C ATOM 129 CG ASN A 181 -3.753 -1.138 -1.810 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.222 -1.316 -2.893 1.00 0.00 O ATOM 131 ND2 ASN A 181 -3.974 0.060 -1.277 1.00 0.00 N ATOM 0 H ASN A 181 -5.518 -3.942 0.426 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.275 -1.233 0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.448 -2.569 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.403 -3.180 -1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -3.694 0.902 -1.780 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -4.424 0.137 -0.365 1.00 0.00 H new ATOM 138 N ILE A 182 -7.093 -2.203 -1.986 1.00 0.00 N ATOM 139 CA ILE A 182 -8.049 -1.765 -2.989 1.00 0.00 C ATOM 140 C ILE A 182 -9.028 -0.773 -2.356 1.00 0.00 C ATOM 141 O ILE A 182 -9.614 0.054 -3.052 1.00 0.00 O ATOM 142 CB ILE A 182 -8.731 -2.971 -3.640 1.00 0.00 C ATOM 143 CG1 ILE A 182 -7.862 -3.557 -4.754 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.131 -2.606 -4.137 1.00 0.00 C ATOM 145 CD1 ILE A 182 -6.393 -3.618 -4.329 1.00 0.00 C ATOM 0 H ILE A 182 -6.938 -3.211 -1.955 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.540 -1.240 -3.797 1.00 0.00 H new ATOM 0 HB ILE A 182 -8.850 -3.746 -2.883 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -8.213 -4.558 -5.006 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -7.959 -2.949 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -10.594 -3.480 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.740 -2.272 -3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.058 -1.806 -4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -5.797 -4.038 -5.139 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.038 -2.613 -4.101 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -6.296 -4.246 -3.444 1.00 0.00 H new ATOM 157 N THR A 183 -9.172 -0.889 -1.045 1.00 0.00 N ATOM 158 CA THR A 183 -10.069 -0.011 -0.311 1.00 0.00 C ATOM 159 C THR A 183 -9.302 1.189 0.246 1.00 0.00 C ATOM 160 O THR A 183 -9.854 2.282 0.365 1.00 0.00 O ATOM 161 CB THR A 183 -10.765 -0.843 0.768 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.459 -1.850 0.037 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.876 -0.068 1.479 1.00 0.00 C ATOM 0 H THR A 183 -8.684 -1.577 -0.471 1.00 0.00 H new ATOM 0 HA THR A 183 -10.835 0.408 -0.963 1.00 0.00 H new ATOM 0 HB THR A 183 -10.029 -1.177 1.499 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.937 -2.436 0.660 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.337 -0.704 2.235 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.454 0.816 1.957 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.629 0.237 0.753 1.00 0.00 H new ATOM 171 N ILE A 184 -8.042 0.945 0.575 1.00 0.00 N ATOM 172 CA ILE A 184 -7.194 1.993 1.118 1.00 0.00 C ATOM 173 C ILE A 184 -6.774 2.939 -0.010 1.00 0.00 C ATOM 174 O ILE A 184 -6.886 4.157 0.124 1.00 0.00 O ATOM 175 CB ILE A 184 -6.016 1.386 1.883 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.488 0.713 3.172 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.934 2.436 2.146 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.159 -0.631 2.875 1.00 0.00 C ATOM 0 H ILE A 184 -7.588 0.037 0.476 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.744 2.589 1.846 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.568 0.611 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.639 0.560 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.189 1.366 3.692 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.108 1.979 2.691 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.569 2.828 1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.353 3.250 2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.485 -1.089 3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -8.022 -0.472 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.448 -1.290 2.377 1.00 0.00 H new ATOM 190 N LYS A 185 -6.301 2.342 -1.094 1.00 0.00 N ATOM 191 CA LYS A 185 -5.864 3.116 -2.243 1.00 0.00 C ATOM 192 C LYS A 185 -4.455 3.653 -1.986 1.00 0.00 C ATOM 193 O LYS A 185 -4.022 4.605 -2.631 1.00 0.00 O ATOM 194 CB LYS A 185 -6.886 4.206 -2.575 1.00 0.00 C ATOM 195 CG LYS A 185 -6.912 4.495 -4.077 1.00 0.00 C ATOM 196 CD LYS A 185 -7.536 3.331 -4.848 1.00 0.00 C ATOM 197 CE LYS A 185 -6.830 3.119 -6.189 1.00 0.00 C ATOM 198 NZ LYS A 185 -5.926 1.948 -6.119 1.00 0.00 N ATOM 0 H LYS A 185 -6.211 1.332 -1.201 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.807 2.483 -3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.876 3.894 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -6.641 5.118 -2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.479 5.407 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.898 4.671 -4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.473 2.420 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.594 3.529 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -7.569 2.969 -6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -6.261 4.010 -6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -5.455 1.818 -7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.210 2.106 -5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.478 1.097 -5.889 1.00 0.00 H new ATOM 212 N GLN A 186 -3.778 3.016 -1.042 1.00 0.00 N ATOM 213 CA GLN A 186 -2.426 3.417 -0.692 1.00 0.00 C ATOM 214 C GLN A 186 -1.609 2.201 -0.249 1.00 0.00 C ATOM 215 O GLN A 186 -0.464 2.032 -0.667 1.00 0.00 O ATOM 216 CB GLN A 186 -2.437 4.494 0.396 1.00 0.00 C ATOM 217 CG GLN A 186 -2.556 5.890 -0.218 1.00 0.00 C ATOM 218 CD GLN A 186 -3.618 6.719 0.508 1.00 0.00 C ATOM 219 OE1 GLN A 186 -3.403 7.861 0.880 1.00 0.00 O ATOM 220 NE2 GLN A 186 -4.772 6.083 0.687 1.00 0.00 N ATOM 0 H GLN A 186 -4.140 2.225 -0.509 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.955 3.845 -1.577 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.270 4.320 1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.523 4.429 0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -1.593 6.398 -0.164 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.814 5.806 -1.274 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.885 5.127 0.350 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -5.544 6.551 1.161 1.00 0.00 H new ATOM 229 N HIS A 187 -2.229 1.385 0.591 1.00 0.00 N ATOM 230 CA HIS A 187 -1.575 0.190 1.094 1.00 0.00 C ATOM 231 C HIS A 187 -0.757 -0.458 -0.026 1.00 0.00 C ATOM 232 O HIS A 187 -1.043 -0.257 -1.205 1.00 0.00 O ATOM 233 CB HIS A 187 -2.594 -0.768 1.713 1.00 0.00 C ATOM 234 CG HIS A 187 -2.655 -0.710 3.221 1.00 0.00 C ATOM 235 ND1 HIS A 187 -1.559 -0.390 4.004 1.00 0.00 N ATOM 236 CD2 HIS A 187 -3.690 -0.931 4.080 1.00 0.00 C ATOM 237 CE1 HIS A 187 -1.930 -0.422 5.275 1.00 0.00 C ATOM 238 NE2 HIS A 187 -3.250 -0.759 5.322 1.00 0.00 N ATOM 0 H HIS A 187 -3.178 1.529 0.936 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.884 0.459 1.893 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -3.581 -0.541 1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.352 -1.786 1.408 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -4.697 -1.200 3.799 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -1.297 -0.217 6.126 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.808 -0.862 6.170 1.00 0.00 H new ATOM 247 N THR A 188 0.246 -1.221 0.383 1.00 0.00 N ATOM 248 CA THR A 188 1.107 -1.900 -0.571 1.00 0.00 C ATOM 249 C THR A 188 2.074 -0.906 -1.216 1.00 0.00 C ATOM 250 O THR A 188 3.285 -1.116 -1.206 1.00 0.00 O ATOM 251 CB THR A 188 0.215 -2.624 -1.581 1.00 0.00 C ATOM 252 OG1 THR A 188 0.791 -3.923 -1.684 1.00 0.00 O ATOM 253 CG2 THR A 188 0.343 -2.049 -2.993 1.00 0.00 C ATOM 0 H THR A 188 0.482 -1.384 1.362 1.00 0.00 H new ATOM 0 HA THR A 188 1.734 -2.644 -0.079 1.00 0.00 H new ATOM 0 HB THR A 188 -0.824 -2.563 -1.256 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.742 -3.878 -1.453 1.00 0.00 H new ATOM 0 HG21 THR A 188 -0.311 -2.599 -3.670 1.00 0.00 H new ATOM 0 HG22 THR A 188 0.056 -0.998 -2.985 1.00 0.00 H new ATOM 0 HG23 THR A 188 1.375 -2.141 -3.331 1.00 0.00 H new ATOM 261 N VAL A 189 1.502 0.157 -1.763 1.00 0.00 N ATOM 262 CA VAL A 189 2.299 1.185 -2.413 1.00 0.00 C ATOM 263 C VAL A 189 3.030 2.004 -1.348 1.00 0.00 C ATOM 264 O VAL A 189 4.251 2.149 -1.403 1.00 0.00 O ATOM 265 CB VAL A 189 1.411 2.039 -3.319 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.189 3.229 -3.884 1.00 0.00 C ATOM 267 CG2 VAL A 189 0.805 1.197 -4.445 1.00 0.00 C ATOM 0 H VAL A 189 0.497 0.329 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 189 3.057 0.735 -3.054 1.00 0.00 H new ATOM 0 HB VAL A 189 0.592 2.429 -2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.535 3.820 -4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.551 3.849 -3.064 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.036 2.866 -4.466 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.178 1.828 -5.074 1.00 0.00 H new ATOM 0 HG22 VAL A 189 1.604 0.765 -5.047 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.200 0.398 -4.017 1.00 0.00 H new ATOM 277 N THR A 190 2.255 2.520 -0.407 1.00 0.00 N ATOM 278 CA THR A 190 2.814 3.322 0.668 1.00 0.00 C ATOM 279 C THR A 190 4.160 2.749 1.116 1.00 0.00 C ATOM 280 O THR A 190 5.150 3.473 1.203 1.00 0.00 O ATOM 281 CB THR A 190 1.780 3.392 1.793 1.00 0.00 C ATOM 282 OG1 THR A 190 2.121 4.580 2.504 1.00 0.00 O ATOM 283 CG2 THR A 190 1.958 2.276 2.824 1.00 0.00 C ATOM 0 H THR A 190 1.243 2.398 -0.366 1.00 0.00 H new ATOM 0 HA THR A 190 3.023 4.339 0.335 1.00 0.00 H new ATOM 0 HB THR A 190 0.778 3.336 1.368 1.00 0.00 H new ATOM 0 HG1 THR A 190 1.499 4.704 3.251 1.00 0.00 H new ATOM 0 HG21 THR A 190 1.199 2.373 3.600 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.855 1.308 2.334 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.948 2.351 3.274 1.00 0.00 H new