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= -6.45! C(o=-14!,f=-7.1!) USER MOD Set 1.2: A 177 HIS : no HD1:sc= -7.65! C(o=-14!,f=-7.1!) USER MOD Set 2.1: A 174 ASN : amide:sc= -0.674 K(o=-6.5,f=-10) USER MOD Set 2.2: A 187 HIS : no HE2:sc= -5.85! C(o=-6.5!,f=-10!) USER MOD Single : A 178 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 179 CYS SG : rot -21:sc= 0.213 USER MOD Single : A 181 ASN : amide:sc= -3.14! C(o=-3.1!,f=-3.3!) 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= 0.0455 X(o=0.045,f=0) USER MOD Single : A 188 THR OG1 : rot -149:sc= -0.0852 USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 -0.187 -7.549 7.122 1.00 0.00 N ATOM 2 CA ASN A 173 -0.805 -6.681 6.134 1.00 0.00 C ATOM 3 C ASN A 173 0.192 -6.407 5.006 1.00 0.00 C ATOM 4 O ASN A 173 1.258 -7.020 4.953 1.00 0.00 O ATOM 5 CB ASN A 173 -1.202 -5.339 6.751 1.00 0.00 C ATOM 6 CG ASN A 173 -2.134 -5.539 7.947 1.00 0.00 C ATOM 7 OD1 ASN A 173 -1.776 -6.125 8.956 1.00 0.00 O ATOM 8 ND2 ASN A 173 -3.348 -5.021 7.780 1.00 0.00 N ATOM 0 HA ASN A 173 -1.696 -7.182 5.756 1.00 0.00 H new ATOM 0 HB2 ASN A 173 -0.308 -4.802 7.068 1.00 0.00 H new ATOM 0 HB3 ASN A 173 -1.695 -4.722 6.000 1.00 0.00 H new ATOM 0 HD21 ASN A 173 -4.044 -5.102 8.522 1.00 0.00 H new ATOM 0 HD22 ASN A 173 -3.583 -4.543 6.910 1.00 0.00 H new ATOM 15 N ASN A 174 -0.189 -5.487 4.133 1.00 0.00 N ATOM 16 CA ASN A 174 0.658 -5.124 3.009 1.00 0.00 C ATOM 17 C ASN A 174 0.549 -6.199 1.927 1.00 0.00 C ATOM 18 O ASN A 174 0.231 -5.897 0.777 1.00 0.00 O ATOM 19 CB ASN A 174 2.125 -5.028 3.435 1.00 0.00 C ATOM 20 CG ASN A 174 2.860 -3.954 2.630 1.00 0.00 C ATOM 21 OD1 ASN A 174 2.868 -2.782 2.971 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.473 -4.417 1.545 1.00 0.00 N ATOM 0 H ASN A 174 -1.074 -4.981 4.181 1.00 0.00 H new ATOM 0 HA ASN A 174 0.327 -4.155 2.635 1.00 0.00 H new ATOM 0 HB2 ASN A 174 2.184 -4.795 4.498 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.613 -5.992 3.292 1.00 0.00 H new ATOM 0 HD21 ASN A 174 3.990 -3.779 0.940 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.426 -5.410 1.318 1.00 0.00 H new ATOM 29 N PHE A 175 0.820 -7.431 2.332 1.00 0.00 N ATOM 30 CA PHE A 175 0.757 -8.554 1.410 1.00 0.00 C ATOM 31 C PHE A 175 -0.694 -8.934 1.110 1.00 0.00 C ATOM 32 O PHE A 175 -1.267 -8.479 0.122 1.00 0.00 O ATOM 33 CB PHE A 175 1.451 -9.733 2.093 1.00 0.00 C ATOM 34 CG PHE A 175 2.904 -9.936 1.660 1.00 0.00 C ATOM 35 CD1 PHE A 175 3.210 -10.056 0.340 1.00 0.00 C ATOM 36 CD2 PHE A 175 3.891 -9.996 2.594 1.00 0.00 C ATOM 37 CE1 PHE A 175 4.557 -10.245 -0.063 1.00 0.00 C ATOM 38 CE2 PHE A 175 5.239 -10.185 2.191 1.00 0.00 C ATOM 39 CZ PHE A 175 5.544 -10.305 0.871 1.00 0.00 C ATOM 0 H PHE A 175 1.084 -7.677 3.286 1.00 0.00 H new ATOM 0 HA PHE A 175 1.238 -8.291 0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.422 -9.583 3.172 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.889 -10.643 1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 175 2.427 -10.007 -0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 175 3.649 -9.900 3.642 1.00 0.00 H new ATOM 0 HE1 PHE A 175 4.799 -10.341 -1.111 1.00 0.00 H new ATOM 0 HE2 PHE A 175 6.023 -10.234 2.933 1.00 0.00 H new ATOM 0 HZ PHE A 175 6.570 -10.448 0.564 1.00 0.00 H new ATOM 49 N VAL A 176 -1.246 -9.767 1.980 1.00 0.00 N ATOM 50 CA VAL A 176 -2.619 -10.215 1.821 1.00 0.00 C ATOM 51 C VAL A 176 -3.554 -9.005 1.869 1.00 0.00 C ATOM 52 O VAL A 176 -4.467 -8.889 1.053 1.00 0.00 O ATOM 53 CB VAL A 176 -2.951 -11.271 2.878 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.427 -11.668 2.811 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.047 -12.496 2.732 1.00 0.00 C ATOM 0 H VAL A 176 -0.767 -10.144 2.798 1.00 0.00 H new ATOM 0 HA VAL A 176 -2.755 -10.693 0.851 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.766 -10.833 3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.637 -12.419 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -5.048 -10.790 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.649 -12.078 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.304 -13.231 3.495 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.186 -12.935 1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.006 -12.196 2.853 1.00 0.00 H new ATOM 65 N HIS A 177 -3.295 -8.136 2.834 1.00 0.00 N ATOM 66 CA HIS A 177 -4.104 -6.940 3.000 1.00 0.00 C ATOM 67 C HIS A 177 -4.106 -6.137 1.698 1.00 0.00 C ATOM 68 O HIS A 177 -4.970 -5.287 1.489 1.00 0.00 O ATOM 69 CB HIS A 177 -3.623 -6.121 4.200 1.00 0.00 C ATOM 70 CG HIS A 177 -4.257 -6.519 5.510 1.00 0.00 C ATOM 71 ND1 HIS A 177 -5.266 -5.784 6.109 1.00 0.00 N ATOM 72 CD2 HIS A 177 -4.019 -7.583 6.329 1.00 0.00 C ATOM 73 CE1 HIS A 177 -5.610 -6.386 7.237 1.00 0.00 C ATOM 74 NE2 HIS A 177 -4.836 -7.501 7.372 1.00 0.00 N ATOM 0 H HIS A 177 -2.537 -8.236 3.509 1.00 0.00 H new ATOM 0 HA HIS A 177 -5.135 -7.221 3.215 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.541 -6.223 4.286 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -3.830 -5.067 4.014 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -3.289 -8.361 6.158 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -6.370 -6.053 7.929 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -4.878 -8.163 8.147 1.00 0.00 H new ATOM 83 N ASN A 178 -3.128 -6.436 0.854 1.00 0.00 N ATOM 84 CA ASN A 178 -3.006 -5.754 -0.423 1.00 0.00 C ATOM 85 C ASN A 178 -4.372 -5.722 -1.112 1.00 0.00 C ATOM 86 O ASN A 178 -4.843 -4.660 -1.516 1.00 0.00 O ATOM 87 CB ASN A 178 -2.028 -6.483 -1.346 1.00 0.00 C ATOM 88 CG ASN A 178 -1.906 -5.766 -2.692 1.00 0.00 C ATOM 89 OD1 ASN A 178 -2.002 -4.553 -2.789 1.00 0.00 O ATOM 90 ND2 ASN A 178 -1.689 -6.579 -3.721 1.00 0.00 N ATOM 0 H ASN A 178 -2.413 -7.142 1.030 1.00 0.00 H new ATOM 0 HA ASN A 178 -2.638 -4.746 -0.233 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -1.049 -6.541 -0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -2.367 -7.507 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -1.592 -6.197 -4.662 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -1.619 -7.585 -3.570 1.00 0.00 H new ATOM 97 N CYS A 179 -4.970 -6.899 -1.224 1.00 0.00 N ATOM 98 CA CYS A 179 -6.272 -7.020 -1.856 1.00 0.00 C ATOM 99 C CYS A 179 -7.202 -5.969 -1.247 1.00 0.00 C ATOM 100 O CYS A 179 -8.105 -5.470 -1.917 1.00 0.00 O ATOM 101 CB CYS A 179 -6.840 -8.434 -1.718 1.00 0.00 C ATOM 102 SG CYS A 179 -8.509 -8.514 -2.464 1.00 0.00 S ATOM 0 H CYS A 179 -4.576 -7.778 -0.887 1.00 0.00 H new ATOM 0 HA CYS A 179 -6.176 -6.842 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -6.179 -9.149 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -6.889 -8.714 -0.666 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.009 -7.316 -2.537 1.00 0.00 H new ATOM 108 N VAL A 180 -6.950 -5.665 0.018 1.00 0.00 N ATOM 109 CA VAL A 180 -7.752 -4.682 0.726 1.00 0.00 C ATOM 110 C VAL A 180 -7.149 -3.292 0.520 1.00 0.00 C ATOM 111 O VAL A 180 -7.861 -2.290 0.561 1.00 0.00 O ATOM 112 CB VAL A 180 -7.872 -5.070 2.201 1.00 0.00 C ATOM 113 CG1 VAL A 180 -8.571 -3.969 3.002 1.00 0.00 C ATOM 114 CG2 VAL A 180 -8.597 -6.408 2.360 1.00 0.00 C ATOM 0 H VAL A 180 -6.201 -6.082 0.571 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.766 -4.657 0.326 1.00 0.00 H new ATOM 0 HB VAL A 180 -6.864 -5.187 2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -8.644 -4.270 4.047 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.997 -3.046 2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.571 -3.807 2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -8.668 -6.660 3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -9.599 -6.332 1.937 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -8.041 -7.187 1.838 1.00 0.00 H new ATOM 124 N ASN A 181 -5.842 -3.276 0.303 1.00 0.00 N ATOM 125 CA ASN A 181 -5.135 -2.025 0.090 1.00 0.00 C ATOM 126 C ASN A 181 -5.673 -1.346 -1.172 1.00 0.00 C ATOM 127 O ASN A 181 -6.015 -0.166 -1.147 1.00 0.00 O ATOM 128 CB ASN A 181 -3.636 -2.266 -0.106 1.00 0.00 C ATOM 129 CG ASN A 181 -2.943 -1.010 -0.638 1.00 0.00 C ATOM 130 OD1 ASN A 181 -2.467 -0.960 -1.760 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.915 0.000 0.228 1.00 0.00 N ATOM 0 H ASN A 181 -5.255 -4.109 0.270 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.289 -1.398 0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.185 -2.561 0.841 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -3.485 -3.091 -0.802 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -2.476 0.883 -0.032 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.333 -0.109 1.152 1.00 0.00 H new ATOM 138 N ILE A 182 -5.733 -2.124 -2.243 1.00 0.00 N ATOM 139 CA ILE A 182 -6.225 -1.614 -3.511 1.00 0.00 C ATOM 140 C ILE A 182 -7.407 -0.676 -3.254 1.00 0.00 C ATOM 141 O ILE A 182 -7.612 0.287 -3.993 1.00 0.00 O ATOM 142 CB ILE A 182 -6.549 -2.766 -4.464 1.00 0.00 C ATOM 143 CG1 ILE A 182 -5.277 -3.502 -4.887 1.00 0.00 C ATOM 144 CG2 ILE A 182 -7.354 -2.273 -5.668 1.00 0.00 C ATOM 145 CD1 ILE A 182 -5.119 -4.814 -4.115 1.00 0.00 C ATOM 0 H ILE A 182 -5.449 -3.104 -2.258 1.00 0.00 H new ATOM 0 HA ILE A 182 -5.454 -1.027 -4.010 1.00 0.00 H new ATOM 0 HB ILE A 182 -7.174 -3.483 -3.932 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -5.310 -3.707 -5.957 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -4.409 -2.866 -4.711 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -7.571 -3.112 -6.329 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -8.289 -1.831 -5.324 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -6.776 -1.524 -6.210 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -4.207 -5.317 -4.435 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -5.061 -4.603 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -5.976 -5.458 -4.312 1.00 0.00 H new ATOM 157 N THR A 183 -8.154 -0.991 -2.207 1.00 0.00 N ATOM 158 CA THR A 183 -9.310 -0.189 -1.844 1.00 0.00 C ATOM 159 C THR A 183 -8.875 1.050 -1.060 1.00 0.00 C ATOM 160 O THR A 183 -9.315 2.160 -1.352 1.00 0.00 O ATOM 161 CB THR A 183 -10.284 -1.084 -1.075 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.020 -1.753 -2.095 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.343 -0.282 -0.317 1.00 0.00 C ATOM 0 H THR A 183 -7.982 -1.791 -1.598 1.00 0.00 H new ATOM 0 HA THR A 183 -9.823 0.189 -2.729 1.00 0.00 H new ATOM 0 HB THR A 183 -9.728 -1.705 -0.373 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.674 -2.356 -1.684 1.00 0.00 H new ATOM 0 HG21 THR A 183 -12.008 -0.965 0.211 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.855 0.377 0.401 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.922 0.315 -1.022 1.00 0.00 H new ATOM 171 N ILE A 184 -8.016 0.818 -0.077 1.00 0.00 N ATOM 172 CA ILE A 184 -7.517 1.902 0.753 1.00 0.00 C ATOM 173 C ILE A 184 -6.627 2.815 -0.093 1.00 0.00 C ATOM 174 O ILE A 184 -6.830 4.028 -0.125 1.00 0.00 O ATOM 175 CB ILE A 184 -6.822 1.347 1.997 1.00 0.00 C ATOM 176 CG1 ILE A 184 -7.833 0.709 2.952 1.00 0.00 C ATOM 177 CG2 ILE A 184 -5.986 2.427 2.685 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.213 -0.473 3.699 1.00 0.00 C ATOM 0 H ILE A 184 -7.653 -0.105 0.163 1.00 0.00 H new ATOM 0 HA ILE A 184 -8.342 2.511 1.122 1.00 0.00 H new ATOM 0 HB ILE A 184 -6.136 0.560 1.683 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -8.182 1.453 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -8.705 0.372 2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -5.502 2.006 3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -5.226 2.794 1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -6.633 3.252 2.985 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -7.953 -0.908 4.371 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.887 -1.226 2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.356 -0.129 4.278 1.00 0.00 H new ATOM 190 N LYS A 185 -5.660 2.198 -0.757 1.00 0.00 N ATOM 191 CA LYS A 185 -4.740 2.942 -1.600 1.00 0.00 C ATOM 192 C LYS A 185 -3.887 3.864 -0.727 1.00 0.00 C ATOM 193 O LYS A 185 -3.727 5.044 -1.035 1.00 0.00 O ATOM 194 CB LYS A 185 -5.499 3.674 -2.709 1.00 0.00 C ATOM 195 CG LYS A 185 -5.277 2.998 -4.063 1.00 0.00 C ATOM 196 CD LYS A 185 -3.993 3.504 -4.724 1.00 0.00 C ATOM 197 CE LYS A 185 -3.091 2.337 -5.130 1.00 0.00 C ATOM 198 NZ LYS A 185 -3.629 1.659 -6.331 1.00 0.00 N ATOM 0 H LYS A 185 -5.494 1.192 -0.728 1.00 0.00 H new ATOM 0 HA LYS A 185 -4.057 2.262 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -6.564 3.690 -2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.168 4.711 -2.758 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -5.220 1.918 -3.929 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -6.128 3.194 -4.715 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -4.242 4.099 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -3.459 4.159 -4.036 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -2.084 2.701 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -3.014 1.626 -4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -3.005 0.870 -6.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -4.581 1.294 -6.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -3.680 2.336 -7.119 1.00 0.00 H new ATOM 212 N GLN A 186 -3.361 3.291 0.346 1.00 0.00 N ATOM 213 CA GLN A 186 -2.528 4.047 1.266 1.00 0.00 C ATOM 214 C GLN A 186 -1.447 3.146 1.866 1.00 0.00 C ATOM 215 O GLN A 186 -0.266 3.489 1.844 1.00 0.00 O ATOM 216 CB GLN A 186 -3.374 4.694 2.365 1.00 0.00 C ATOM 217 CG GLN A 186 -3.838 6.091 1.948 1.00 0.00 C ATOM 218 CD GLN A 186 -5.177 6.442 2.600 1.00 0.00 C ATOM 219 OE1 GLN A 186 -5.252 6.828 3.755 1.00 0.00 O ATOM 220 NE2 GLN A 186 -6.227 6.285 1.799 1.00 0.00 N ATOM 0 H GLN A 186 -3.496 2.312 0.599 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.039 4.847 0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -4.240 4.068 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -2.793 4.759 3.285 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.087 6.828 2.233 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -3.935 6.137 0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -6.094 5.958 0.842 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -7.165 6.492 2.142 1.00 0.00 H new ATOM 229 N HIS A 187 -1.890 2.011 2.388 1.00 0.00 N ATOM 230 CA HIS A 187 -0.974 1.058 2.993 1.00 0.00 C ATOM 231 C HIS A 187 0.119 0.689 1.989 1.00 0.00 C ATOM 232 O HIS A 187 1.031 1.477 1.739 1.00 0.00 O ATOM 233 CB HIS A 187 -1.731 -0.161 3.521 1.00 0.00 C ATOM 234 CG HIS A 187 -0.842 -1.216 4.137 1.00 0.00 C ATOM 235 ND1 HIS A 187 0.475 -0.975 4.490 1.00 0.00 N ATOM 236 CD2 HIS A 187 -1.095 -2.517 4.459 1.00 0.00 C ATOM 237 CE1 HIS A 187 0.982 -2.087 4.999 1.00 0.00 C ATOM 238 NE2 HIS A 187 0.008 -3.042 4.980 1.00 0.00 N ATOM 0 H HIS A 187 -2.870 1.730 2.405 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.487 1.512 3.856 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.456 0.169 4.265 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -2.295 -0.608 2.703 1.00 0.00 H new ATOM 0 HD1 HIS A 187 0.971 -0.091 4.377 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.033 -3.033 4.315 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.990 -2.216 5.365 1.00 0.00 H new ATOM 247 N THR A 188 -0.007 -0.510 1.438 1.00 0.00 N ATOM 248 CA THR A 188 0.957 -0.994 0.466 1.00 0.00 C ATOM 249 C THR A 188 1.490 0.165 -0.379 1.00 0.00 C ATOM 250 O THR A 188 2.670 0.195 -0.727 1.00 0.00 O ATOM 251 CB THR A 188 0.286 -2.092 -0.361 1.00 0.00 C ATOM 252 OG1 THR A 188 0.174 -3.188 0.542 1.00 0.00 O ATOM 253 CG2 THR A 188 1.191 -2.620 -1.477 1.00 0.00 C ATOM 0 H THR A 188 -0.764 -1.161 1.647 1.00 0.00 H new ATOM 0 HA THR A 188 1.830 -1.426 0.956 1.00 0.00 H new ATOM 0 HB THR A 188 -0.637 -1.707 -0.794 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.237 -4.030 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.667 -3.397 -2.033 1.00 0.00 H new ATOM 0 HG22 THR A 188 1.451 -1.804 -2.151 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.100 -3.036 -1.042 1.00 0.00 H new ATOM 261 N VAL A 189 0.594 1.092 -0.685 1.00 0.00 N ATOM 262 CA VAL A 189 0.959 2.251 -1.483 1.00 0.00 C ATOM 263 C VAL A 189 2.237 2.872 -0.919 1.00 0.00 C ATOM 264 O VAL A 189 3.222 3.035 -1.637 1.00 0.00 O ATOM 265 CB VAL A 189 -0.211 3.236 -1.540 1.00 0.00 C ATOM 266 CG1 VAL A 189 0.287 4.663 -1.781 1.00 0.00 C ATOM 267 CG2 VAL A 189 -1.226 2.821 -2.607 1.00 0.00 C ATOM 0 H VAL A 189 -0.384 1.064 -0.395 1.00 0.00 H new ATOM 0 HA VAL A 189 1.169 1.956 -2.511 1.00 0.00 H new ATOM 0 HB VAL A 189 -0.715 3.215 -0.574 1.00 0.00 H new ATOM 0 HG11 VAL A 189 -0.563 5.344 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 189 0.953 4.958 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 189 0.826 4.705 -2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 189 -2.047 3.538 -2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 189 -0.740 2.799 -3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 189 -1.615 1.830 -2.373 1.00 0.00 H new ATOM 277 N THR A 190 2.181 3.200 0.364 1.00 0.00 N ATOM 278 CA THR A 190 3.323 3.800 1.034 1.00 0.00 C ATOM 279 C THR A 190 4.611 3.067 0.653 1.00 0.00 C ATOM 280 O THR A 190 5.635 3.697 0.396 1.00 0.00 O ATOM 281 CB THR A 190 3.044 3.797 2.537 1.00 0.00 C ATOM 282 OG1 THR A 190 3.973 4.740 3.065 1.00 0.00 O ATOM 283 CG2 THR A 190 3.437 2.476 3.203 1.00 0.00 C ATOM 0 H THR A 190 1.363 3.062 0.957 1.00 0.00 H new ATOM 0 HA THR A 190 3.469 4.833 0.718 1.00 0.00 H new ATOM 0 HB THR A 190 1.985 3.990 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 190 3.860 4.802 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 190 3.218 2.527 4.270 1.00 0.00 H new ATOM 0 HG22 THR A 190 2.870 1.660 2.755 1.00 0.00 H new ATOM 0 HG23 THR A 190 4.503 2.299 3.059 1.00 0.00 H new