USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 Single : A 1 MET CE :methyl -111:sc= -9.67! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0.437 (180deg=0.264) USER MOD Single : A 3 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.156) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : B 12 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0209) USER MOD Single : B 16 THR OG1 : rot 78:sc= -7.04! USER MOD Single : B 18 HIS : no HE2:sc= -2.98! C(o=-3!,f=-6.3!) USER MOD Single : B 21 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.133) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= -2.86! (180deg=-2.86!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.413 -4.989 8.918 1.00 0.00 N ATOM 2 CA MET A 1 13.542 -3.784 8.912 1.00 0.00 C ATOM 3 C MET A 1 12.728 -3.676 10.203 1.00 0.00 C ATOM 4 O MET A 1 13.181 -4.099 11.266 1.00 0.00 O ATOM 5 CB MET A 1 12.625 -3.842 7.693 1.00 0.00 C ATOM 6 CG MET A 1 12.601 -5.188 6.988 1.00 0.00 C ATOM 7 SD MET A 1 11.817 -6.480 7.974 1.00 0.00 S ATOM 8 CE MET A 1 10.429 -5.590 8.674 1.00 0.00 C ATOM 0 H1 MET A 1 15.037 -4.971 8.086 1.00 0.00 H new ATOM 0 H2 MET A 1 14.990 -4.996 9.783 1.00 0.00 H new ATOM 0 H3 MET A 1 13.822 -5.844 8.889 1.00 0.00 H new ATOM 0 HA MET A 1 14.168 -2.894 8.856 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.611 -3.591 8.004 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.939 -3.078 6.981 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.070 -5.088 6.041 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.622 -5.487 6.751 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.580 -5.466 9.746 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.350 -4.610 8.203 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.511 -6.151 8.499 1.00 0.00 H new ATOM 20 N TRP A 2 11.536 -3.086 10.110 1.00 0.00 N ATOM 21 CA TRP A 2 10.675 -2.901 11.277 1.00 0.00 C ATOM 22 C TRP A 2 9.322 -3.595 11.102 1.00 0.00 C ATOM 23 O TRP A 2 9.055 -4.618 11.734 1.00 0.00 O ATOM 24 CB TRP A 2 10.462 -1.402 11.532 1.00 0.00 C ATOM 25 CG TRP A 2 11.290 -0.549 10.640 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.452 0.109 10.924 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.993 -0.285 9.288 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.892 0.771 9.799 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.002 0.538 8.779 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.955 -0.679 8.465 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.995 0.971 7.461 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.942 -0.254 7.166 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.958 0.564 6.669 1.00 0.00 C ATOM 0 H TRP A 2 11.145 -2.728 9.238 1.00 0.00 H new ATOM 0 HA TRP A 2 11.173 -3.356 12.133 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.409 -1.158 11.388 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.702 -1.176 12.571 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.949 0.110 11.883 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.737 1.339 9.734 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.166 -1.313 8.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.779 1.606 7.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.134 -0.555 6.515 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.924 0.882 5.637 1.00 0.00 H new ATOM 44 N LYS A 3 8.462 -3.019 10.262 1.00 0.00 N ATOM 45 CA LYS A 3 7.128 -3.571 10.033 1.00 0.00 C ATOM 46 C LYS A 3 6.882 -3.932 8.573 1.00 0.00 C ATOM 47 O LYS A 3 6.055 -4.790 8.282 1.00 0.00 O ATOM 48 CB LYS A 3 6.055 -2.588 10.508 1.00 0.00 C ATOM 49 CG LYS A 3 6.116 -1.230 9.831 1.00 0.00 C ATOM 50 CD LYS A 3 7.297 -0.422 10.305 1.00 0.00 C ATOM 51 CE LYS A 3 7.352 0.930 9.620 1.00 0.00 C ATOM 52 NZ LYS A 3 8.123 1.927 10.414 1.00 0.00 N ATOM 0 H LYS A 3 8.665 -2.173 9.730 1.00 0.00 H new ATOM 0 HA LYS A 3 7.069 -4.493 10.611 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.073 -3.026 10.332 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.154 -2.450 11.585 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.177 -1.364 8.751 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.196 -0.682 10.032 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.235 -0.283 11.384 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.218 -0.970 10.107 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.808 0.820 8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.338 1.298 9.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.281 2.780 9.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.587 2.179 11.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.040 1.519 10.688 1.00 0.00 H new ATOM 66 N VAL A 4 7.588 -3.265 7.669 1.00 0.00 N ATOM 67 CA VAL A 4 7.445 -3.497 6.231 1.00 0.00 C ATOM 68 C VAL A 4 7.259 -4.967 5.908 1.00 0.00 C ATOM 69 O VAL A 4 6.430 -5.315 5.070 1.00 0.00 O ATOM 70 CB VAL A 4 8.664 -2.969 5.471 1.00 0.00 C ATOM 71 CG1 VAL A 4 9.918 -3.279 6.238 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.767 -3.560 4.083 1.00 0.00 C ATOM 0 H VAL A 4 8.275 -2.549 7.907 1.00 0.00 H new ATOM 0 HA VAL A 4 6.552 -2.958 5.915 1.00 0.00 H new ATOM 0 HB VAL A 4 8.542 -1.891 5.369 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.782 -2.900 5.691 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.872 -2.804 7.218 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.011 -4.358 6.362 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.646 -3.157 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.855 -4.644 4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.874 -3.305 3.512 1.00 0.00 H new ATOM 82 N GLY A 5 8.030 -5.822 6.576 1.00 0.00 N ATOM 83 CA GLY A 5 7.929 -7.250 6.347 1.00 0.00 C ATOM 84 C GLY A 5 6.516 -7.649 6.034 1.00 0.00 C ATOM 85 O GLY A 5 6.263 -8.395 5.089 1.00 0.00 O ATOM 0 H GLY A 5 8.723 -5.549 7.272 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.582 -7.536 5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.275 -7.788 7.229 1.00 0.00 H new ATOM 89 N PHE A 6 5.591 -7.114 6.815 1.00 0.00 N ATOM 90 CA PHE A 6 4.197 -7.368 6.608 1.00 0.00 C ATOM 91 C PHE A 6 3.465 -6.071 6.347 1.00 0.00 C ATOM 92 O PHE A 6 2.274 -6.071 6.087 1.00 0.00 O ATOM 93 CB PHE A 6 3.592 -8.061 7.801 1.00 0.00 C ATOM 94 CG PHE A 6 4.573 -8.845 8.625 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.163 -9.993 8.118 1.00 0.00 C ATOM 96 CD2 PHE A 6 4.905 -8.436 9.906 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.064 -10.718 8.874 1.00 0.00 C ATOM 98 CE2 PHE A 6 5.806 -9.157 10.667 1.00 0.00 C ATOM 99 CZ PHE A 6 6.386 -10.299 10.150 1.00 0.00 C ATOM 0 H PHE A 6 5.796 -6.498 7.601 1.00 0.00 H new ATOM 0 HA PHE A 6 4.097 -8.021 5.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.116 -7.315 8.437 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.806 -8.733 7.456 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.915 -10.324 7.120 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.455 -7.544 10.315 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.516 -11.611 8.468 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.056 -8.828 11.665 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.090 -10.864 10.743 1.00 0.00 H new ATOM 109 N PHE A 7 4.182 -4.958 6.434 1.00 0.00 N ATOM 110 CA PHE A 7 3.573 -3.658 6.223 1.00 0.00 C ATOM 111 C PHE A 7 3.473 -3.300 4.754 1.00 0.00 C ATOM 112 O PHE A 7 2.448 -2.793 4.299 1.00 0.00 O ATOM 113 CB PHE A 7 4.362 -2.591 6.955 1.00 0.00 C ATOM 114 CG PHE A 7 3.580 -1.923 8.032 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.874 -2.674 8.953 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.549 -0.547 8.118 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.146 -2.055 9.951 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.825 0.080 9.109 1.00 0.00 C ATOM 119 CZ PHE A 7 2.121 -0.675 10.028 1.00 0.00 C ATOM 0 H PHE A 7 5.179 -4.932 6.648 1.00 0.00 H new ATOM 0 HA PHE A 7 2.559 -3.709 6.619 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.255 -3.041 7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.698 -1.841 6.239 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.892 -3.752 8.892 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.098 0.046 7.401 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.598 -2.648 10.669 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.808 1.158 9.167 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.552 -0.187 10.806 1.00 0.00 H new ATOM 129 N LYS A 8 4.535 -3.560 4.018 1.00 0.00 N ATOM 130 CA LYS A 8 4.565 -3.266 2.599 1.00 0.00 C ATOM 131 C LYS A 8 3.354 -3.886 1.918 1.00 0.00 C ATOM 132 O LYS A 8 2.914 -3.441 0.859 1.00 0.00 O ATOM 133 CB LYS A 8 5.833 -3.845 1.991 1.00 0.00 C ATOM 134 CG LYS A 8 5.843 -5.357 2.026 1.00 0.00 C ATOM 135 CD LYS A 8 7.210 -5.905 2.373 1.00 0.00 C ATOM 136 CE LYS A 8 7.300 -7.378 2.032 1.00 0.00 C ATOM 137 NZ LYS A 8 8.322 -7.644 0.981 1.00 0.00 N ATOM 0 H LYS A 8 5.392 -3.976 4.381 1.00 0.00 H new ATOM 0 HA LYS A 8 4.546 -2.186 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.927 -3.506 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.700 -3.465 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.115 -5.708 2.757 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.532 -5.745 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.977 -5.353 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.406 -5.760 3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.547 -7.944 2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.327 -7.732 1.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.352 -8.663 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.073 -7.124 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.255 -7.330 1.317 1.00 0.00 H new ATOM 151 N ARG A 9 2.846 -4.943 2.539 1.00 0.00 N ATOM 152 CA ARG A 9 1.708 -5.673 2.015 1.00 0.00 C ATOM 153 C ARG A 9 0.435 -5.385 2.813 1.00 0.00 C ATOM 154 O ARG A 9 -0.576 -4.960 2.252 1.00 0.00 O ATOM 155 CB ARG A 9 2.018 -7.167 2.026 1.00 0.00 C ATOM 156 CG ARG A 9 2.654 -7.654 3.322 1.00 0.00 C ATOM 157 CD ARG A 9 4.067 -8.164 3.092 1.00 0.00 C ATOM 158 NE ARG A 9 4.083 -9.493 2.487 1.00 0.00 N ATOM 159 CZ ARG A 9 3.789 -10.608 3.150 1.00 0.00 C ATOM 160 NH1 ARG A 9 3.448 -10.553 4.432 1.00 0.00 N ATOM 161 NH2 ARG A 9 3.840 -11.780 2.532 1.00 0.00 N ATOM 0 H ARG A 9 3.212 -5.314 3.416 1.00 0.00 H new ATOM 0 HA ARG A 9 1.529 -5.343 0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.095 -7.721 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.686 -7.396 1.196 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.673 -6.840 4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.044 -8.449 3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.602 -7.467 2.447 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.600 -8.193 4.042 1.00 0.00 H new ATOM 0 HE ARG A 9 4.334 -9.571 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.411 -9.654 4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.223 -11.410 4.937 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.105 -11.827 1.548 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.615 -12.635 3.041 1.00 0.00 H new ATOM 175 N ASN A 10 0.488 -5.626 4.122 1.00 0.00 N ATOM 176 CA ASN A 10 -0.662 -5.401 4.994 1.00 0.00 C ATOM 177 C ASN A 10 -1.022 -3.925 5.088 1.00 0.00 C ATOM 178 O ASN A 10 -2.165 -3.535 4.848 1.00 0.00 O ATOM 179 CB ASN A 10 -0.402 -5.955 6.383 1.00 0.00 C ATOM 180 CG ASN A 10 -1.626 -6.619 6.985 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.744 -6.120 6.857 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.420 -7.751 7.649 1.00 0.00 N ATOM 0 H ASN A 10 1.317 -5.978 4.602 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.506 -5.928 4.550 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.412 -6.678 6.335 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.073 -5.147 7.037 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.205 -8.241 8.077 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.476 -8.130 7.731 1.00 0.00 H new ATOM 189 N ARG A 11 -0.041 -3.111 5.452 1.00 0.00 N ATOM 190 CA ARG A 11 -0.247 -1.677 5.596 1.00 0.00 C ATOM 191 C ARG A 11 0.341 -0.907 4.417 1.00 0.00 C ATOM 192 O ARG A 11 0.799 0.236 4.626 1.00 0.00 O ATOM 193 CB ARG A 11 0.376 -1.201 6.898 1.00 0.00 C ATOM 194 CG ARG A 11 -0.642 -0.878 7.981 1.00 0.00 C ATOM 195 CD ARG A 11 -1.399 -2.119 8.428 1.00 0.00 C ATOM 196 NE ARG A 11 -0.517 -3.272 8.586 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.482 -4.031 9.679 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.277 -3.758 10.705 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.348 -5.063 9.745 1.00 0.00 N ATOM 200 OXT ARG A 11 0.338 -1.454 3.294 1.00 0.00 O ATOM 0 H ARG A 11 0.909 -3.421 5.654 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.320 -1.485 5.613 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.055 -1.969 7.268 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.977 -0.313 6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.134 -0.433 8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.348 -0.136 7.608 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.902 -1.916 9.373 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.174 -2.353 7.698 1.00 0.00 H new ATOM 0 HE ARG A 11 0.108 -3.509 7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.917 -2.965 10.657 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.248 -4.341 11.541 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.961 -5.276 8.958 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.374 -5.644 10.583 1.00 0.00 H new ATOM 215 N LYS B 12 9.907 0.278 0.442 1.00 0.00 N ATOM 216 CA LYS B 12 8.793 0.111 1.413 1.00 0.00 C ATOM 217 C LYS B 12 8.327 1.457 1.955 1.00 0.00 C ATOM 218 O LYS B 12 7.195 1.589 2.413 1.00 0.00 O ATOM 219 CB LYS B 12 9.274 -0.783 2.560 1.00 0.00 C ATOM 220 CG LYS B 12 10.010 -0.039 3.660 1.00 0.00 C ATOM 221 CD LYS B 12 11.319 0.559 3.162 1.00 0.00 C ATOM 222 CE LYS B 12 12.227 -0.505 2.571 1.00 0.00 C ATOM 223 NZ LYS B 12 12.711 -1.460 3.606 1.00 0.00 N ATOM 0 HA LYS B 12 7.945 -0.350 0.907 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.414 -1.293 2.994 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.930 -1.553 2.155 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.373 0.755 4.050 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.213 -0.720 4.486 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.110 1.319 2.410 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.829 1.058 3.986 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.689 -1.051 1.796 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.081 -0.027 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.368 -2.139 3.171 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.202 -0.937 4.359 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.902 -1.972 4.012 1.00 0.00 H new ATOM 239 N LEU B 13 9.204 2.454 1.906 1.00 0.00 N ATOM 240 CA LEU B 13 8.864 3.781 2.402 1.00 0.00 C ATOM 241 C LEU B 13 7.937 4.509 1.433 1.00 0.00 C ATOM 242 O LEU B 13 7.987 5.731 1.302 1.00 0.00 O ATOM 243 CB LEU B 13 10.125 4.607 2.650 1.00 0.00 C ATOM 244 CG LEU B 13 10.160 5.332 3.996 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.270 4.778 4.875 1.00 0.00 C ATOM 246 CD2 LEU B 13 10.332 6.829 3.790 1.00 0.00 C ATOM 0 H LEU B 13 10.149 2.369 1.531 1.00 0.00 H new ATOM 0 HA LEU B 13 8.339 3.656 3.349 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.992 3.950 2.584 1.00 0.00 H new ATOM 0 HB3 LEU B 13 10.223 5.344 1.853 1.00 0.00 H new ATOM 0 HG LEU B 13 9.210 5.163 4.503 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.278 5.307 5.828 1.00 0.00 H new ATOM 0 HD12 LEU B 13 11.099 3.716 5.051 1.00 0.00 H new ATOM 0 HD13 LEU B 13 12.230 4.913 4.377 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.355 7.329 4.758 1.00 0.00 H new ATOM 0 HD22 LEU B 13 11.266 7.019 3.261 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.498 7.214 3.202 1.00 0.00 H new ATOM 258 N LEU B 14 7.084 3.739 0.769 1.00 0.00 N ATOM 259 CA LEU B 14 6.124 4.277 -0.182 1.00 0.00 C ATOM 260 C LEU B 14 4.779 3.582 0.003 1.00 0.00 C ATOM 261 O LEU B 14 3.723 4.172 -0.219 1.00 0.00 O ATOM 262 CB LEU B 14 6.640 4.100 -1.617 1.00 0.00 C ATOM 263 CG LEU B 14 5.603 3.637 -2.645 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.728 4.801 -3.085 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.291 3.001 -3.844 1.00 0.00 C ATOM 0 H LEU B 14 7.039 2.726 0.876 1.00 0.00 H new ATOM 0 HA LEU B 14 5.994 5.344 -0.001 1.00 0.00 H new ATOM 0 HB2 LEU B 14 7.058 5.049 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.457 3.379 -1.603 1.00 0.00 H new ATOM 0 HG LEU B 14 4.964 2.888 -2.177 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.998 4.452 -3.815 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.208 5.212 -2.220 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.350 5.574 -3.536 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.540 2.677 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.953 3.729 -4.312 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.873 2.140 -3.515 1.00 0.00 H new ATOM 277 N ILE B 15 4.832 2.319 0.419 1.00 0.00 N ATOM 278 CA ILE B 15 3.625 1.536 0.647 1.00 0.00 C ATOM 279 C ILE B 15 3.561 1.025 2.093 1.00 0.00 C ATOM 280 O ILE B 15 2.515 1.075 2.735 1.00 0.00 O ATOM 281 CB ILE B 15 3.533 0.356 -0.357 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.071 0.036 -0.705 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.245 -0.884 0.170 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.114 0.144 0.463 1.00 0.00 C ATOM 0 H ILE B 15 5.700 1.817 0.605 1.00 0.00 H new ATOM 0 HA ILE B 15 2.768 2.190 0.484 1.00 0.00 H new ATOM 0 HB ILE B 15 4.040 0.668 -1.270 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.741 0.712 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.019 -0.975 -1.110 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.160 -1.690 -0.559 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.298 -0.656 0.337 1.00 0.00 H new ATOM 0 HG23 ILE B 15 3.787 -1.195 1.109 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.105 -0.098 0.130 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.415 -0.553 1.245 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.132 1.161 0.856 1.00 0.00 H new ATOM 296 N THR B 16 4.685 0.530 2.593 1.00 0.00 N ATOM 297 CA THR B 16 4.760 0.003 3.951 1.00 0.00 C ATOM 298 C THR B 16 4.290 1.023 4.979 1.00 0.00 C ATOM 299 O THR B 16 3.246 0.874 5.611 1.00 0.00 O ATOM 300 CB THR B 16 6.211 -0.394 4.272 1.00 0.00 C ATOM 301 OG1 THR B 16 6.500 -1.690 3.801 1.00 0.00 O ATOM 302 CG2 THR B 16 6.548 -0.363 5.750 1.00 0.00 C ATOM 0 H THR B 16 5.563 0.482 2.076 1.00 0.00 H new ATOM 0 HA THR B 16 4.104 -0.866 4.004 1.00 0.00 H new ATOM 0 HB THR B 16 6.816 0.358 3.766 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.656 -1.659 2.834 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.588 -0.655 5.892 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.398 0.645 6.136 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.900 -1.057 6.286 1.00 0.00 H new ATOM 310 N ILE B 17 5.124 2.026 5.160 1.00 0.00 N ATOM 311 CA ILE B 17 4.912 3.081 6.136 1.00 0.00 C ATOM 312 C ILE B 17 4.226 4.307 5.546 1.00 0.00 C ATOM 313 O ILE B 17 3.346 4.901 6.167 1.00 0.00 O ATOM 314 CB ILE B 17 6.285 3.506 6.675 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.183 4.767 7.532 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.226 3.717 5.497 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.719 4.495 8.943 1.00 0.00 C ATOM 0 H ILE B 17 5.985 2.135 4.624 1.00 0.00 H new ATOM 0 HA ILE B 17 4.261 2.689 6.917 1.00 0.00 H new ATOM 0 HB ILE B 17 6.678 2.720 7.320 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.157 5.255 7.565 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.493 5.465 7.058 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.207 4.020 5.864 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.320 2.788 4.935 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.826 4.495 4.847 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.669 5.433 9.497 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.731 4.034 8.919 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.422 3.821 9.434 1.00 0.00 H new ATOM 329 N HIS B 18 4.668 4.701 4.363 1.00 0.00 N ATOM 330 CA HIS B 18 4.142 5.878 3.697 1.00 0.00 C ATOM 331 C HIS B 18 2.626 5.810 3.533 1.00 0.00 C ATOM 332 O HIS B 18 1.956 6.839 3.458 1.00 0.00 O ATOM 333 CB HIS B 18 4.823 6.033 2.336 1.00 0.00 C ATOM 334 CG HIS B 18 4.032 6.827 1.349 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.856 6.366 0.822 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.244 8.045 0.799 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.368 7.261 -0.019 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.193 8.293 -0.050 1.00 0.00 N ATOM 0 H HIS B 18 5.398 4.216 3.841 1.00 0.00 H new ATOM 0 HA HIS B 18 4.356 6.748 4.318 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.792 6.511 2.478 1.00 0.00 H new ATOM 0 HB3 HIS B 18 5.014 5.043 1.921 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.423 5.470 1.044 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.082 8.699 0.991 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.452 7.165 -0.584 1.00 0.00 H new ATOM 347 N ASP B 19 2.094 4.602 3.460 1.00 0.00 N ATOM 348 CA ASP B 19 0.661 4.417 3.286 1.00 0.00 C ATOM 349 C ASP B 19 -0.104 4.722 4.567 1.00 0.00 C ATOM 350 O ASP B 19 -1.103 5.442 4.542 1.00 0.00 O ATOM 351 CB ASP B 19 0.378 2.995 2.819 1.00 0.00 C ATOM 352 CG ASP B 19 -1.101 2.726 2.631 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.793 3.587 2.049 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.569 1.652 3.067 1.00 0.00 O ATOM 0 H ASP B 19 2.630 3.736 3.518 1.00 0.00 H new ATOM 0 HA ASP B 19 0.317 5.120 2.527 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.898 2.815 1.878 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.782 2.291 3.546 1.00 0.00 H new ATOM 359 N ARG B 20 0.367 4.180 5.687 1.00 0.00 N ATOM 360 CA ARG B 20 -0.285 4.409 6.973 1.00 0.00 C ATOM 361 C ARG B 20 -0.327 5.899 7.295 1.00 0.00 C ATOM 362 O ARG B 20 -1.039 6.334 8.200 1.00 0.00 O ATOM 363 CB ARG B 20 0.439 3.640 8.083 1.00 0.00 C ATOM 364 CG ARG B 20 1.687 4.338 8.605 1.00 0.00 C ATOM 365 CD ARG B 20 1.764 4.307 10.127 1.00 0.00 C ATOM 366 NE ARG B 20 0.671 3.544 10.725 1.00 0.00 N ATOM 367 CZ ARG B 20 -0.028 3.957 11.778 1.00 0.00 C ATOM 368 NH1 ARG B 20 0.258 5.117 12.357 1.00 0.00 N ATOM 369 NH2 ARG B 20 -1.013 3.209 12.257 1.00 0.00 N ATOM 0 H ARG B 20 1.193 3.583 5.730 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.310 4.043 6.910 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.251 3.483 8.912 1.00 0.00 H new ATOM 0 HB3 ARG B 20 0.716 2.655 7.708 1.00 0.00 H new ATOM 0 HG2 ARG B 20 2.572 3.858 8.187 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.694 5.373 8.263 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.716 3.872 10.431 1.00 0.00 H new ATOM 0 HD3 ARG B 20 1.743 5.327 10.510 1.00 0.00 H new ATOM 0 HE ARG B 20 0.430 2.643 10.311 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.016 5.695 11.994 1.00 0.00 H new ATOM 0 HH12 ARG B 20 -0.281 5.430 13.165 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -1.235 2.316 11.818 1.00 0.00 H new ATOM 0 HH22 ARG B 20 -1.548 3.527 13.065 1.00 0.00 H new ATOM 383 N LYS B 21 0.438 6.669 6.534 1.00 0.00 N ATOM 384 CA LYS B 21 0.501 8.115 6.704 1.00 0.00 C ATOM 385 C LYS B 21 -0.857 8.747 6.456 1.00 0.00 C ATOM 386 O LYS B 21 -1.491 9.292 7.359 1.00 0.00 O ATOM 387 CB LYS B 21 1.494 8.706 5.711 1.00 0.00 C ATOM 388 CG LYS B 21 2.935 8.510 6.110 1.00 0.00 C ATOM 389 CD LYS B 21 3.869 9.310 5.215 1.00 0.00 C ATOM 390 CE LYS B 21 5.283 8.750 5.234 1.00 0.00 C ATOM 391 NZ LYS B 21 5.803 8.598 6.619 1.00 0.00 N ATOM 0 H LYS B 21 1.030 6.312 5.784 1.00 0.00 H new ATOM 0 HA LYS B 21 0.815 8.322 7.727 1.00 0.00 H new ATOM 0 HB2 LYS B 21 1.331 8.252 4.733 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.297 9.773 5.604 1.00 0.00 H new ATOM 0 HG2 LYS B 21 3.072 8.815 7.147 1.00 0.00 H new ATOM 0 HG3 LYS B 21 3.190 7.452 6.052 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.489 9.303 4.194 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.885 10.350 5.542 1.00 0.00 H new ATOM 0 HE2 LYS B 21 5.296 7.782 4.733 1.00 0.00 H new ATOM 0 HE3 LYS B 21 5.942 9.410 4.670 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 6.819 8.377 6.586 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.658 9.484 7.143 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.296 7.826 7.097 1.00 0.00 H new ATOM 405 N GLU B 22 -1.265 8.679 5.197 1.00 0.00 N ATOM 406 CA GLU B 22 -2.528 9.245 4.738 1.00 0.00 C ATOM 407 C GLU B 22 -3.731 8.644 5.461 1.00 0.00 C ATOM 408 O GLU B 22 -3.893 8.803 6.671 1.00 0.00 O ATOM 409 CB GLU B 22 -2.676 9.026 3.230 1.00 0.00 C ATOM 410 CG GLU B 22 -1.917 7.812 2.712 1.00 0.00 C ATOM 411 CD GLU B 22 -2.343 7.411 1.312 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.563 7.391 1.046 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.456 7.119 0.484 1.00 0.00 O ATOM 0 H GLU B 22 -0.726 8.226 4.459 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.507 10.311 4.965 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.733 8.912 2.990 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -2.324 9.915 2.706 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.849 8.028 2.715 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -2.075 6.973 3.390 1.00 0.00 H new ATOM 420 N PHE B 23 -4.587 7.976 4.694 1.00 0.00 N ATOM 421 CA PHE B 23 -5.793 7.372 5.224 1.00 0.00 C ATOM 422 C PHE B 23 -5.796 5.863 4.983 1.00 0.00 C ATOM 423 O PHE B 23 -6.803 5.294 4.560 1.00 0.00 O ATOM 424 CB PHE B 23 -7.000 8.018 4.547 1.00 0.00 C ATOM 425 CG PHE B 23 -7.782 8.940 5.443 1.00 0.00 C ATOM 426 CD1 PHE B 23 -8.413 8.458 6.578 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.885 10.290 5.147 1.00 0.00 C ATOM 428 CE1 PHE B 23 -9.132 9.304 7.402 1.00 0.00 C ATOM 429 CE2 PHE B 23 -8.602 11.141 5.966 1.00 0.00 C ATOM 430 CZ PHE B 23 -9.226 10.647 7.096 1.00 0.00 C ATOM 0 H PHE B 23 -4.460 7.841 3.691 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.837 7.537 6.301 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.659 8.577 3.676 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.663 7.233 4.183 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -8.342 7.408 6.822 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -7.399 10.682 4.266 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -9.619 8.915 8.284 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -8.675 12.191 5.723 1.00 0.00 H new ATOM 0 HZ PHE B 23 -9.786 11.310 7.738 1.00 0.00 H new ATOM 440 N ALA B 24 -4.658 5.224 5.241 1.00 0.00 N ATOM 441 CA ALA B 24 -4.519 3.784 5.041 1.00 0.00 C ATOM 442 C ALA B 24 -5.482 2.987 5.913 1.00 0.00 C ATOM 443 O ALA B 24 -5.583 1.768 5.771 1.00 0.00 O ATOM 444 CB ALA B 24 -3.091 3.342 5.308 1.00 0.00 C ATOM 0 H ALA B 24 -3.816 5.682 5.590 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.770 3.582 4.000 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.008 2.266 5.154 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.416 3.859 4.626 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -2.822 3.583 6.336 1.00 0.00 H new ATOM 450 N LYS B 25 -6.186 3.671 6.812 1.00 0.00 N ATOM 451 CA LYS B 25 -7.141 3.001 7.696 1.00 0.00 C ATOM 452 C LYS B 25 -8.037 2.075 6.885 1.00 0.00 C ATOM 453 O LYS B 25 -8.181 0.895 7.203 1.00 0.00 O ATOM 454 CB LYS B 25 -7.996 4.014 8.469 1.00 0.00 C ATOM 455 CG LYS B 25 -7.724 5.467 8.110 1.00 0.00 C ATOM 456 CD LYS B 25 -6.497 6.002 8.831 1.00 0.00 C ATOM 457 CE LYS B 25 -6.854 7.141 9.773 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.000 6.674 11.180 1.00 0.00 N ATOM 0 H LYS B 25 -6.116 4.679 6.948 1.00 0.00 H new ATOM 0 HA LYS B 25 -6.575 2.417 8.422 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.049 3.798 8.286 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -7.824 3.877 9.537 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.581 5.556 7.033 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.592 6.074 8.368 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.026 5.197 9.395 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -5.767 6.349 8.100 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -6.082 7.908 9.724 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.785 7.604 9.446 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.243 7.480 11.790 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.754 5.960 11.232 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.104 6.255 11.501 1.00 0.00 H new ATOM 472 N PHE B 26 -8.619 2.617 5.818 1.00 0.00 N ATOM 473 CA PHE B 26 -9.481 1.838 4.939 1.00 0.00 C ATOM 474 C PHE B 26 -8.940 1.842 3.523 1.00 0.00 C ATOM 475 O PHE B 26 -9.632 1.459 2.584 1.00 0.00 O ATOM 476 CB PHE B 26 -10.919 2.365 4.953 1.00 0.00 C ATOM 477 CG PHE B 26 -11.075 3.702 5.616 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.538 4.843 5.041 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.765 3.818 6.811 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.686 6.074 5.648 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.915 5.046 7.423 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.376 6.176 6.840 1.00 0.00 C ATOM 0 H PHE B 26 -8.508 3.593 5.543 1.00 0.00 H new ATOM 0 HA PHE B 26 -9.492 0.814 5.313 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.278 2.436 3.926 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.555 1.642 5.464 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.998 4.768 4.109 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.191 2.938 7.269 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.263 6.956 5.191 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.453 5.123 8.356 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.494 7.138 7.316 1.00 0.00 H new ATOM 492 N GLU B 27 -7.698 2.269 3.372 1.00 0.00 N ATOM 493 CA GLU B 27 -7.079 2.311 2.060 1.00 0.00 C ATOM 494 C GLU B 27 -6.593 0.936 1.642 1.00 0.00 C ATOM 495 O GLU B 27 -5.819 0.793 0.699 1.00 0.00 O ATOM 496 CB GLU B 27 -5.942 3.315 2.038 1.00 0.00 C ATOM 497 CG GLU B 27 -6.181 4.414 1.034 1.00 0.00 C ATOM 498 CD GLU B 27 -5.270 4.296 -0.169 1.00 0.00 C ATOM 499 OE1 GLU B 27 -5.144 3.178 -0.711 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.680 5.322 -0.570 1.00 0.00 O ATOM 0 H GLU B 27 -7.103 2.589 4.136 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.833 2.631 1.341 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.822 3.750 3.030 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.010 2.803 1.800 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -7.220 4.384 0.705 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -6.025 5.381 1.512 1.00 0.00 H new ATOM 507 N GLU B 28 -7.081 -0.071 2.343 1.00 0.00 N ATOM 508 CA GLU B 28 -6.749 -1.449 2.050 1.00 0.00 C ATOM 509 C GLU B 28 -8.036 -2.211 1.762 1.00 0.00 C ATOM 510 O GLU B 28 -8.020 -3.317 1.224 1.00 0.00 O ATOM 511 CB GLU B 28 -5.997 -2.077 3.225 1.00 0.00 C ATOM 512 CG GLU B 28 -4.584 -1.543 3.391 1.00 0.00 C ATOM 513 CD GLU B 28 -3.573 -2.283 2.536 1.00 0.00 C ATOM 514 OE1 GLU B 28 -3.762 -3.497 2.308 1.00 0.00 O ATOM 515 OE2 GLU B 28 -2.592 -1.649 2.096 1.00 0.00 O ATOM 0 H GLU B 28 -7.718 0.046 3.131 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.098 -1.495 1.177 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -6.556 -1.896 4.143 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -5.955 -3.157 3.085 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -4.567 -0.485 3.131 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -4.292 -1.619 4.438 1.00 0.00 H new ATOM 522 N GLU B 29 -9.154 -1.588 2.140 1.00 0.00 N ATOM 523 CA GLU B 29 -10.476 -2.168 1.949 1.00 0.00 C ATOM 524 C GLU B 29 -11.371 -1.266 1.095 1.00 0.00 C ATOM 525 O GLU B 29 -11.928 -1.702 0.087 1.00 0.00 O ATOM 526 CB GLU B 29 -11.140 -2.402 3.308 1.00 0.00 C ATOM 527 CG GLU B 29 -10.188 -2.926 4.370 1.00 0.00 C ATOM 528 CD GLU B 29 -10.208 -2.090 5.635 1.00 0.00 C ATOM 529 OE1 GLU B 29 -11.232 -1.421 5.888 1.00 0.00 O ATOM 530 OE2 GLU B 29 -9.199 -2.103 6.370 1.00 0.00 O ATOM 0 H GLU B 29 -9.164 -0.670 2.585 1.00 0.00 H new ATOM 0 HA GLU B 29 -10.350 -3.116 1.425 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.578 -1.466 3.655 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -11.959 -3.111 3.185 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.453 -3.955 4.615 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -9.175 -2.945 3.967 1.00 0.00 H new ATOM 537 N ARG B 30 -11.535 -0.016 1.533 1.00 0.00 N ATOM 538 CA ARG B 30 -12.397 0.942 0.840 1.00 0.00 C ATOM 539 C ARG B 30 -11.621 2.077 0.173 1.00 0.00 C ATOM 540 O ARG B 30 -11.643 2.212 -1.050 1.00 0.00 O ATOM 541 CB ARG B 30 -13.398 1.529 1.830 1.00 0.00 C ATOM 542 CG ARG B 30 -14.020 2.832 1.365 1.00 0.00 C ATOM 543 CD ARG B 30 -15.095 2.596 0.317 1.00 0.00 C ATOM 544 NE ARG B 30 -16.361 2.183 0.918 1.00 0.00 N ATOM 545 CZ ARG B 30 -17.099 1.172 0.466 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.699 0.471 -0.588 1.00 0.00 N ATOM 547 NH2 ARG B 30 -18.238 0.858 1.069 1.00 0.00 N ATOM 0 H ARG B 30 -11.081 0.357 2.367 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.907 0.395 0.047 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.190 0.801 2.008 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -12.898 1.695 2.784 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -14.452 3.355 2.219 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -13.245 3.479 0.953 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -15.247 3.509 -0.259 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.758 1.831 -0.382 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.699 2.699 1.730 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.823 0.707 -1.055 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -17.268 -0.303 -0.931 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.549 1.392 1.880 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.802 0.083 0.721 1.00 0.00 H new ATOM 561 N ALA B 31 -10.969 2.912 0.984 1.00 0.00 N ATOM 562 CA ALA B 31 -10.217 4.061 0.476 1.00 0.00 C ATOM 563 C ALA B 31 -9.275 3.686 -0.659 1.00 0.00 C ATOM 564 O ALA B 31 -8.687 4.558 -1.295 1.00 0.00 O ATOM 565 CB ALA B 31 -9.430 4.723 1.587 1.00 0.00 C ATOM 0 H ALA B 31 -10.947 2.813 1.999 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.954 4.761 0.081 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.879 5.574 1.186 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.114 5.067 2.363 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.729 4.006 2.014 1.00 0.00 H new ATOM 571 N ARG B 32 -9.139 2.398 -0.917 1.00 0.00 N ATOM 572 CA ARG B 32 -8.277 1.934 -1.988 1.00 0.00 C ATOM 573 C ARG B 32 -9.078 1.704 -3.247 1.00 0.00 C ATOM 574 O ARG B 32 -8.683 2.126 -4.329 1.00 0.00 O ATOM 575 CB ARG B 32 -7.587 0.638 -1.604 1.00 0.00 C ATOM 576 CG ARG B 32 -6.197 0.497 -2.195 1.00 0.00 C ATOM 577 CD ARG B 32 -6.235 0.674 -3.701 1.00 0.00 C ATOM 578 NE ARG B 32 -6.320 -0.602 -4.405 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.262 -1.264 -4.867 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.040 -0.774 -4.698 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.425 -2.418 -5.500 1.00 0.00 N ATOM 0 H ARG B 32 -9.613 1.657 -0.401 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.526 2.704 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.519 0.579 -0.518 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.200 -0.202 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.532 1.239 -1.753 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.789 -0.484 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -7.090 1.293 -3.971 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -5.341 1.207 -4.025 1.00 0.00 H new ATOM 0 HE ARG B 32 -7.243 -1.010 -4.551 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -3.909 0.113 -4.212 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.232 -1.285 -5.054 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.362 -2.799 -5.633 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.614 -2.925 -5.854 1.00 0.00 H new ATOM 595 N ALA B 33 -10.202 1.024 -3.106 1.00 0.00 N ATOM 596 CA ALA B 33 -11.042 0.744 -4.253 1.00 0.00 C ATOM 597 C ALA B 33 -11.392 2.033 -4.976 1.00 0.00 C ATOM 598 O ALA B 33 -11.847 2.017 -6.120 1.00 0.00 O ATOM 599 CB ALA B 33 -12.268 -0.028 -3.839 1.00 0.00 C ATOM 0 H ALA B 33 -10.550 0.660 -2.219 1.00 0.00 H new ATOM 0 HA ALA B 33 -10.491 0.116 -4.953 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.885 -0.228 -4.715 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.967 -0.972 -3.384 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.840 0.556 -3.118 1.00 0.00 H new ATOM 605 N LYS B 34 -11.116 3.151 -4.311 1.00 0.00 N ATOM 606 CA LYS B 34 -11.334 4.460 -4.899 1.00 0.00 C ATOM 607 C LYS B 34 -10.480 4.547 -6.147 1.00 0.00 C ATOM 608 O LYS B 34 -10.904 5.029 -7.198 1.00 0.00 O ATOM 609 CB LYS B 34 -10.920 5.555 -3.910 1.00 0.00 C ATOM 610 CG LYS B 34 -11.298 5.252 -2.482 1.00 0.00 C ATOM 611 CD LYS B 34 -12.802 5.263 -2.303 1.00 0.00 C ATOM 612 CE LYS B 34 -13.192 5.239 -0.836 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.565 6.355 -0.074 1.00 0.00 N ATOM 0 H LYS B 34 -10.740 3.172 -3.363 1.00 0.00 H new ATOM 0 HA LYS B 34 -12.388 4.599 -5.142 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -9.841 5.697 -3.969 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -11.383 6.496 -4.208 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -10.902 4.278 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -10.844 5.988 -1.818 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -13.218 6.152 -2.776 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -13.235 4.400 -2.809 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -14.276 5.304 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -12.893 4.287 -0.397 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.857 6.302 0.923 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -11.530 6.279 -0.136 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.870 7.264 -0.476 1.00 0.00 H new ATOM 627 N TRP B 35 -9.269 4.040 -5.993 1.00 0.00 N ATOM 628 CA TRP B 35 -8.284 3.993 -7.056 1.00 0.00 C ATOM 629 C TRP B 35 -8.619 2.860 -8.015 1.00 0.00 C ATOM 630 O TRP B 35 -8.411 2.960 -9.224 1.00 0.00 O ATOM 631 CB TRP B 35 -6.900 3.765 -6.448 1.00 0.00 C ATOM 632 CG TRP B 35 -6.719 4.394 -5.103 1.00 0.00 C ATOM 633 CD1 TRP B 35 -6.007 3.873 -4.070 1.00 0.00 C ATOM 634 CD2 TRP B 35 -7.269 5.631 -4.625 1.00 0.00 C ATOM 635 NE1 TRP B 35 -6.064 4.703 -2.992 1.00 0.00 N ATOM 636 CE2 TRP B 35 -6.833 5.784 -3.300 1.00 0.00 C ATOM 637 CE3 TRP B 35 -8.082 6.623 -5.181 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -7.178 6.875 -2.522 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -8.430 7.712 -4.403 1.00 0.00 C ATOM 640 CH2 TRP B 35 -7.978 7.830 -3.084 1.00 0.00 C ATOM 0 H TRP B 35 -8.939 3.644 -5.113 1.00 0.00 H new ATOM 0 HA TRP B 35 -8.290 4.935 -7.604 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -6.723 2.693 -6.364 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -6.145 4.160 -7.128 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -5.472 2.935 -4.100 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.604 4.541 -2.096 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -8.432 6.540 -6.199 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -6.827 6.969 -1.505 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -9.060 8.483 -4.820 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -8.266 8.691 -2.500 1.00 0.00 H new ATOM 651 N ASP B 36 -9.141 1.777 -7.448 1.00 0.00 N ATOM 652 CA ASP B 36 -9.519 0.599 -8.216 1.00 0.00 C ATOM 653 C ASP B 36 -10.532 0.950 -9.303 1.00 0.00 C ATOM 654 O ASP B 36 -11.711 1.176 -8.961 1.00 0.00 O ATOM 655 CB ASP B 36 -10.099 -0.459 -7.282 1.00 0.00 C ATOM 656 CG ASP B 36 -9.154 -1.628 -7.070 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.130 -1.702 -7.781 1.00 0.00 O ATOM 658 OD2 ASP B 36 -9.439 -2.469 -6.191 1.00 0.00 O ATOM 659 OXT ASP B 36 -10.135 0.994 -10.486 1.00 0.00 O ATOM 0 H ASP B 36 -9.313 1.693 -6.446 1.00 0.00 H new ATOM 0 HA ASP B 36 -8.627 0.206 -8.703 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -10.329 -0.002 -6.319 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -11.039 -0.826 -7.693 1.00 0.00 H new