USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -169:sc= -0.156 (180deg=-0.255) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.988 K(o=-0.99,f=-0.0068) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 9 GLN : amide:sc= -1.31 K(o=-1.3,f=-0.71) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -1.29! K(o=-1.3!,f=0.47) USER MOD Single : A 31 GLN : amide:sc= -0.689 K(o=-0.69,f=-7.4!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 40 MET CE :methyl 155:sc= -1.9 (180deg=-3.43!) USER MOD Single : A 43 ASN : amide:sc= 1.19 K(o=1.2,f=-0.014) USER MOD Single : A 46 TYR OH : rot 157:sc= -0.734! USER MOD Single : A 50 ASN : amide:sc= -0.0719 X(o=-0.072,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.891 6.028 3.624 1.00 0.00 N ATOM 2 CA SER A 1 -12.406 5.316 2.422 1.00 0.00 C ATOM 3 C SER A 1 -11.372 5.386 1.269 1.00 0.00 C ATOM 4 O SER A 1 -11.459 4.647 0.264 1.00 0.00 O ATOM 5 CB SER A 1 -13.736 5.958 2.001 1.00 0.00 C ATOM 6 OG SER A 1 -14.684 5.900 3.070 1.00 0.00 O ATOM 0 H1 SER A 1 -12.501 5.818 4.440 1.00 0.00 H new ATOM 0 H2 SER A 1 -10.921 5.711 3.826 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.891 7.053 3.447 1.00 0.00 H new ATOM 0 HA SER A 1 -12.570 4.264 2.657 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.570 6.996 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.134 5.443 1.127 1.00 0.00 H new ATOM 0 HG SER A 1 -15.525 6.315 2.785 1.00 0.00 H new ATOM 11 N VAL A 2 -10.413 6.275 1.425 1.00 0.00 N ATOM 12 CA VAL A 2 -9.359 6.483 0.453 1.00 0.00 C ATOM 13 C VAL A 2 -8.053 6.431 1.223 1.00 0.00 C ATOM 14 O VAL A 2 -7.980 6.961 2.336 1.00 0.00 O ATOM 15 CB VAL A 2 -9.507 7.872 -0.245 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.451 8.056 -1.322 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.899 8.051 -0.839 1.00 0.00 C ATOM 0 H VAL A 2 -10.343 6.882 2.242 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.400 5.723 -0.328 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.362 8.636 0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.577 9.031 -1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.459 7.995 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.558 7.274 -2.074 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.968 9.028 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.082 7.272 -1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.644 7.981 -0.047 1.00 0.00 H new ATOM 27 N CYS A 3 -7.047 5.774 0.683 1.00 0.00 N ATOM 28 CA CYS A 3 -5.817 5.636 1.428 1.00 0.00 C ATOM 29 C CYS A 3 -4.789 6.650 0.922 1.00 0.00 C ATOM 30 O CYS A 3 -5.109 7.507 0.090 1.00 0.00 O ATOM 31 CB CYS A 3 -5.263 4.192 1.330 1.00 0.00 C ATOM 32 SG CYS A 3 -4.059 3.875 0.021 1.00 0.00 S ATOM 0 H CYS A 3 -7.055 5.340 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.023 5.837 2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.803 3.938 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.104 3.513 1.191 1.00 0.00 H new ATOM 37 N ALA A 4 -3.585 6.536 1.400 1.00 0.00 N ATOM 38 CA ALA A 4 -2.530 7.400 0.995 1.00 0.00 C ATOM 39 C ALA A 4 -1.871 6.783 -0.212 1.00 0.00 C ATOM 40 O ALA A 4 -1.500 5.645 -0.166 1.00 0.00 O ATOM 41 CB ALA A 4 -1.503 7.551 2.118 1.00 0.00 C ATOM 0 H ALA A 4 -3.311 5.833 2.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.925 8.388 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.702 8.215 1.792 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.987 7.971 3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.087 6.574 2.364 1.00 0.00 H new ATOM 47 N ALA A 5 -1.843 7.506 -1.313 1.00 0.00 N ATOM 48 CA ALA A 5 -1.104 7.105 -2.514 1.00 0.00 C ATOM 49 C ALA A 5 -1.163 8.215 -3.506 1.00 0.00 C ATOM 50 O ALA A 5 -2.152 8.946 -3.537 1.00 0.00 O ATOM 51 CB ALA A 5 -1.676 5.815 -3.153 1.00 0.00 C ATOM 0 H ALA A 5 -2.332 8.396 -1.410 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.075 6.896 -2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.095 5.559 -4.039 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.621 4.997 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.716 5.979 -3.436 1.00 0.00 H new ATOM 57 N GLN A 6 -0.074 8.396 -4.277 1.00 0.00 N ATOM 58 CA GLN A 6 -0.024 9.371 -5.401 1.00 0.00 C ATOM 59 C GLN A 6 -1.280 9.204 -6.282 1.00 0.00 C ATOM 60 O GLN A 6 -1.886 10.180 -6.712 1.00 0.00 O ATOM 61 CB GLN A 6 1.248 9.066 -6.236 1.00 0.00 C ATOM 62 CG GLN A 6 1.548 10.027 -7.388 1.00 0.00 C ATOM 63 CD GLN A 6 2.705 9.565 -8.253 1.00 0.00 C ATOM 64 OE1 GLN A 6 2.517 8.832 -9.219 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.892 9.991 -7.947 1.00 0.00 N ATOM 0 H GLN A 6 0.795 7.878 -4.146 1.00 0.00 H new ATOM 0 HA GLN A 6 0.006 10.393 -5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.106 9.060 -5.563 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.156 8.060 -6.645 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.657 10.134 -8.007 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.775 11.013 -6.983 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.023 10.600 -7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.694 9.717 -8.515 1.00 0.00 H new ATOM 74 N ASN A 7 -1.631 7.977 -6.515 1.00 0.00 N ATOM 75 CA ASN A 7 -2.836 7.646 -7.220 1.00 0.00 C ATOM 76 C ASN A 7 -3.540 6.504 -6.505 1.00 0.00 C ATOM 77 O ASN A 7 -3.181 5.352 -6.653 1.00 0.00 O ATOM 78 CB ASN A 7 -2.539 7.298 -8.684 1.00 0.00 C ATOM 79 CG ASN A 7 -3.805 6.991 -9.501 1.00 0.00 C ATOM 80 OD1 ASN A 7 -4.887 7.501 -9.225 1.00 0.00 O ATOM 81 ND2 ASN A 7 -3.663 6.178 -10.515 1.00 0.00 N ATOM 0 H ASN A 7 -1.085 7.167 -6.219 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.497 8.512 -7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.007 8.129 -9.148 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.874 6.435 -8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.465 5.951 -11.103 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.750 5.771 -10.718 1.00 0.00 H new ATOM 88 N CYS A 8 -4.519 6.828 -5.693 1.00 0.00 N ATOM 89 CA CYS A 8 -5.215 5.807 -4.989 1.00 0.00 C ATOM 90 C CYS A 8 -6.465 5.391 -5.761 1.00 0.00 C ATOM 91 O CYS A 8 -6.996 6.145 -6.588 1.00 0.00 O ATOM 92 CB CYS A 8 -5.541 6.200 -3.529 1.00 0.00 C ATOM 93 SG CYS A 8 -6.431 4.908 -2.580 1.00 0.00 S ATOM 0 H CYS A 8 -4.839 7.780 -5.513 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.550 4.946 -4.919 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.611 6.437 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.143 7.109 -3.536 1.00 0.00 H new ATOM 98 N GLN A 9 -6.908 4.202 -5.490 1.00 0.00 N ATOM 99 CA GLN A 9 -8.037 3.604 -6.135 1.00 0.00 C ATOM 100 C GLN A 9 -9.093 3.305 -5.091 1.00 0.00 C ATOM 101 O GLN A 9 -8.841 3.423 -3.887 1.00 0.00 O ATOM 102 CB GLN A 9 -7.600 2.300 -6.816 1.00 0.00 C ATOM 103 CG GLN A 9 -6.501 2.489 -7.857 1.00 0.00 C ATOM 104 CD GLN A 9 -6.073 1.193 -8.512 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.850 0.259 -8.648 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.830 1.127 -8.915 1.00 0.00 N ATOM 0 H GLN A 9 -6.478 3.599 -4.788 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.443 4.282 -6.885 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.251 1.603 -6.055 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.466 1.842 -7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.851 3.179 -8.625 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.636 2.952 -7.383 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.209 1.926 -8.786 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.482 0.277 -9.359 1.00 0.00 H new ATOM 115 N ARG A 10 -10.245 2.880 -5.535 1.00 0.00 N ATOM 116 CA ARG A 10 -11.377 2.550 -4.660 1.00 0.00 C ATOM 117 C ARG A 10 -11.747 1.038 -4.767 1.00 0.00 C ATOM 118 O ARG A 10 -12.839 0.690 -5.219 1.00 0.00 O ATOM 119 CB ARG A 10 -12.572 3.422 -5.079 1.00 0.00 C ATOM 120 CG ARG A 10 -12.383 4.920 -4.815 1.00 0.00 C ATOM 121 CD ARG A 10 -12.677 5.274 -3.364 1.00 0.00 C ATOM 122 NE ARG A 10 -14.114 5.060 -3.098 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.677 4.574 -1.985 1.00 0.00 C ATOM 124 NH1 ARG A 10 -13.934 4.193 -0.949 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.994 4.448 -1.921 1.00 0.00 N ATOM 0 H ARG A 10 -10.443 2.746 -6.526 1.00 0.00 H new ATOM 0 HA ARG A 10 -11.107 2.746 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -12.760 3.273 -6.142 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -13.460 3.080 -4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -11.361 5.207 -5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -13.041 5.491 -5.470 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.075 4.657 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.408 6.312 -3.168 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.753 5.312 -3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.918 4.269 -0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.381 3.825 -0.109 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.572 4.720 -2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.431 4.078 -1.076 1.00 0.00 H new ATOM 139 N PRO A 11 -10.822 0.120 -4.382 1.00 0.00 N ATOM 140 CA PRO A 11 -11.052 -1.320 -4.429 1.00 0.00 C ATOM 141 C PRO A 11 -11.688 -1.845 -3.135 1.00 0.00 C ATOM 142 O PRO A 11 -11.386 -1.370 -2.024 1.00 0.00 O ATOM 143 CB PRO A 11 -9.616 -1.890 -4.550 1.00 0.00 C ATOM 144 CG PRO A 11 -8.724 -0.700 -4.595 1.00 0.00 C ATOM 145 CD PRO A 11 -9.489 0.383 -3.915 1.00 0.00 C ATOM 0 HA PRO A 11 -11.729 -1.600 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.374 -2.531 -3.702 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.508 -2.497 -5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.780 -0.895 -4.086 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.482 -0.427 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.414 0.321 -2.829 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.141 1.375 -4.202 1.00 0.00 H new ATOM 153 N CYS A 12 -12.530 -2.828 -3.276 1.00 0.00 N ATOM 154 CA CYS A 12 -13.195 -3.424 -2.143 1.00 0.00 C ATOM 155 C CYS A 12 -13.052 -4.937 -2.199 1.00 0.00 C ATOM 156 O CYS A 12 -13.628 -5.592 -3.069 1.00 0.00 O ATOM 157 CB CYS A 12 -14.679 -3.019 -2.113 1.00 0.00 C ATOM 158 SG CYS A 12 -15.594 -3.603 -0.670 1.00 0.00 S ATOM 0 H CYS A 12 -12.777 -3.241 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 12 -12.728 -3.061 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -14.745 -1.932 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -15.164 -3.400 -3.012 1.00 0.00 H new ATOM 0 HG CYS A 12 -16.829 -3.203 -0.748 1.00 0.00 H new ATOM 164 N LYS A 13 -12.218 -5.469 -1.311 1.00 0.00 N ATOM 165 CA LYS A 13 -11.983 -6.898 -1.140 1.00 0.00 C ATOM 166 C LYS A 13 -11.559 -7.146 0.275 1.00 0.00 C ATOM 167 O LYS A 13 -11.048 -6.232 0.935 1.00 0.00 O ATOM 168 CB LYS A 13 -10.864 -7.458 -2.044 1.00 0.00 C ATOM 169 CG LYS A 13 -11.109 -7.466 -3.537 1.00 0.00 C ATOM 170 CD LYS A 13 -10.005 -8.277 -4.227 1.00 0.00 C ATOM 171 CE LYS A 13 -10.197 -8.423 -5.737 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.114 -7.124 -6.462 1.00 0.00 N ATOM 0 H LYS A 13 -11.669 -4.897 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.916 -7.395 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.959 -6.881 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.660 -8.482 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.085 -7.900 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.121 -6.446 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.044 -7.799 -4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.962 -9.269 -3.778 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.440 -9.101 -6.130 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.167 -8.880 -5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.252 -7.285 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.853 -6.482 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.179 -6.696 -6.302 1.00 0.00 H new ATOM 186 N ASP A 14 -11.761 -8.359 0.740 1.00 0.00 N ATOM 187 CA ASP A 14 -11.244 -8.758 2.042 1.00 0.00 C ATOM 188 C ASP A 14 -9.839 -9.273 1.838 1.00 0.00 C ATOM 189 O ASP A 14 -8.903 -8.866 2.527 1.00 0.00 O ATOM 190 CB ASP A 14 -12.111 -9.841 2.721 1.00 0.00 C ATOM 191 CG ASP A 14 -13.483 -9.339 3.144 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.425 -9.417 2.324 1.00 0.00 O ATOM 193 OD2 ASP A 14 -13.630 -8.902 4.325 1.00 0.00 O ATOM 0 H ASP A 14 -12.276 -9.087 0.244 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.260 -7.893 2.705 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.235 -10.679 2.036 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.585 -10.220 3.597 1.00 0.00 H new ATOM 198 N LYS A 15 -9.708 -10.200 0.883 1.00 0.00 N ATOM 199 CA LYS A 15 -8.429 -10.753 0.476 1.00 0.00 C ATOM 200 C LYS A 15 -7.617 -9.728 -0.323 1.00 0.00 C ATOM 201 O LYS A 15 -7.633 -9.735 -1.567 1.00 0.00 O ATOM 202 CB LYS A 15 -8.665 -12.024 -0.374 1.00 0.00 C ATOM 203 CG LYS A 15 -9.478 -13.105 0.334 1.00 0.00 C ATOM 204 CD LYS A 15 -9.878 -14.221 -0.627 1.00 0.00 C ATOM 205 CE LYS A 15 -10.704 -15.276 0.084 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.232 -16.298 -0.847 1.00 0.00 N ATOM 0 H LYS A 15 -10.501 -10.586 0.370 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.860 -11.011 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.178 -11.743 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.700 -12.440 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.895 -13.522 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.373 -12.662 0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.449 -13.805 -1.457 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.985 -14.678 -1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.092 -15.762 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.534 -14.796 0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.789 -16.997 -0.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.838 -15.840 -1.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.440 -16.776 -1.323 1.00 0.00 H new ATOM 220 N VAL A 16 -6.992 -8.815 0.396 1.00 0.00 N ATOM 221 CA VAL A 16 -6.122 -7.806 -0.174 1.00 0.00 C ATOM 222 C VAL A 16 -5.287 -7.141 0.914 1.00 0.00 C ATOM 223 O VAL A 16 -5.768 -6.348 1.708 1.00 0.00 O ATOM 224 CB VAL A 16 -6.860 -6.736 -1.045 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.946 -6.039 -0.251 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.854 -5.726 -1.610 1.00 0.00 C ATOM 0 H VAL A 16 -7.077 -8.753 1.411 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.465 -8.337 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.342 -7.246 -1.880 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.441 -5.301 -0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.676 -6.773 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.503 -5.540 0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.381 -4.987 -2.214 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.341 -5.225 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.124 -6.247 -2.229 1.00 0.00 H new ATOM 236 N ASP A 17 -4.077 -7.557 0.975 1.00 0.00 N ATOM 237 CA ASP A 17 -3.086 -7.043 1.908 1.00 0.00 C ATOM 238 C ASP A 17 -2.692 -5.576 1.598 1.00 0.00 C ATOM 239 O ASP A 17 -2.487 -5.197 0.426 1.00 0.00 O ATOM 240 CB ASP A 17 -1.856 -7.962 1.915 1.00 0.00 C ATOM 241 CG ASP A 17 -2.186 -9.388 2.351 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.595 -10.199 1.487 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.049 -9.705 3.550 1.00 0.00 O ATOM 0 H ASP A 17 -3.714 -8.290 0.365 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.531 -7.036 2.903 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.419 -7.984 0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.102 -7.547 2.584 1.00 0.00 H new ATOM 248 N TRP A 18 -2.573 -4.779 2.657 1.00 0.00 N ATOM 249 CA TRP A 18 -2.243 -3.337 2.602 1.00 0.00 C ATOM 250 C TRP A 18 -0.807 -3.140 3.071 1.00 0.00 C ATOM 251 O TRP A 18 -0.265 -4.008 3.744 1.00 0.00 O ATOM 252 CB TRP A 18 -3.184 -2.521 3.520 1.00 0.00 C ATOM 253 CG TRP A 18 -4.637 -2.517 3.115 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.452 -3.597 2.960 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.453 -1.366 2.874 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.709 -3.199 2.594 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.740 -1.827 2.544 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.212 0.010 2.891 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.782 -0.964 2.243 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.247 0.869 2.592 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.516 0.380 2.268 1.00 0.00 C ATOM 0 H TRP A 18 -2.705 -5.118 3.610 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.365 -2.990 1.576 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.108 -2.915 4.533 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.830 -1.491 3.551 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.149 -4.623 3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.493 -3.819 2.392 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.232 0.394 3.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.766 -1.336 1.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.075 1.935 2.608 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.305 1.078 2.032 1.00 0.00 H new ATOM 272 N VAL A 19 -0.190 -2.021 2.734 1.00 0.00 N ATOM 273 CA VAL A 19 1.194 -1.772 3.127 1.00 0.00 C ATOM 274 C VAL A 19 1.327 -0.414 3.825 1.00 0.00 C ATOM 275 O VAL A 19 0.782 0.588 3.372 1.00 0.00 O ATOM 276 CB VAL A 19 2.190 -1.847 1.919 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.263 -3.259 1.381 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.785 -0.891 0.798 1.00 0.00 C ATOM 0 H VAL A 19 -0.619 -1.271 2.192 1.00 0.00 H new ATOM 0 HA VAL A 19 1.463 -2.567 3.823 1.00 0.00 H new ATOM 0 HB VAL A 19 3.172 -1.548 2.286 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.959 -3.293 0.543 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.608 -3.930 2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.274 -3.572 1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.498 -0.970 -0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.789 -1.151 0.440 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.779 0.131 1.176 1.00 0.00 H new ATOM 288 N GLN A 20 2.013 -0.409 4.943 1.00 0.00 N ATOM 289 CA GLN A 20 2.291 0.819 5.665 1.00 0.00 C ATOM 290 C GLN A 20 3.705 1.263 5.360 1.00 0.00 C ATOM 291 O GLN A 20 4.601 0.430 5.244 1.00 0.00 O ATOM 292 CB GLN A 20 2.100 0.638 7.179 1.00 0.00 C ATOM 293 CG GLN A 20 2.395 1.902 7.992 1.00 0.00 C ATOM 294 CD GLN A 20 2.195 1.742 9.501 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.369 0.961 9.954 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.955 2.481 10.286 1.00 0.00 N ATOM 0 H GLN A 20 2.394 -1.248 5.379 1.00 0.00 H new ATOM 0 HA GLN A 20 1.586 1.583 5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.074 0.324 7.372 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.750 -0.166 7.525 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.424 2.209 7.804 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.753 2.707 7.636 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.635 3.123 9.880 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.863 2.410 11.299 1.00 0.00 H new ATOM 305 N CYS A 21 3.914 2.554 5.166 1.00 0.00 N ATOM 306 CA CYS A 21 5.254 3.013 4.907 1.00 0.00 C ATOM 307 C CYS A 21 5.987 3.308 6.222 1.00 0.00 C ATOM 308 O CYS A 21 5.795 4.372 6.861 1.00 0.00 O ATOM 309 CB CYS A 21 5.295 4.198 3.916 1.00 0.00 C ATOM 310 SG CYS A 21 4.559 5.725 4.460 1.00 0.00 S ATOM 0 H CYS A 21 3.195 3.277 5.183 1.00 0.00 H new ATOM 0 HA CYS A 21 5.791 2.206 4.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.337 4.394 3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.797 3.889 2.997 1.00 0.00 H new ATOM 315 N ASP A 22 6.848 2.384 6.594 1.00 0.00 N ATOM 316 CA ASP A 22 7.599 2.412 7.866 1.00 0.00 C ATOM 317 C ASP A 22 8.824 3.318 7.762 1.00 0.00 C ATOM 318 O ASP A 22 9.774 3.197 8.526 1.00 0.00 O ATOM 319 CB ASP A 22 8.015 0.980 8.276 1.00 0.00 C ATOM 320 CG ASP A 22 6.870 0.126 8.835 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.818 0.028 8.188 1.00 0.00 O ATOM 322 OD2 ASP A 22 7.032 -0.454 9.957 1.00 0.00 O ATOM 0 H ASP A 22 7.061 1.568 6.020 1.00 0.00 H new ATOM 0 HA ASP A 22 6.946 2.820 8.637 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.439 0.475 7.408 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.804 1.044 9.025 1.00 0.00 H new ATOM 327 N GLY A 23 8.753 4.262 6.847 1.00 0.00 N ATOM 328 CA GLY A 23 9.817 5.212 6.671 1.00 0.00 C ATOM 329 C GLY A 23 9.557 6.463 7.503 1.00 0.00 C ATOM 330 O GLY A 23 10.471 7.239 7.765 1.00 0.00 O ATOM 0 H GLY A 23 7.963 4.387 6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.766 4.763 6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.903 5.480 5.618 1.00 0.00 H new ATOM 334 N GLY A 24 8.287 6.653 7.924 1.00 0.00 N ATOM 335 CA GLY A 24 7.982 7.804 8.751 1.00 0.00 C ATOM 336 C GLY A 24 6.587 8.426 8.591 1.00 0.00 C ATOM 337 O GLY A 24 6.220 9.271 9.383 1.00 0.00 O ATOM 0 H GLY A 24 7.498 6.044 7.708 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.106 7.514 9.794 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.723 8.576 8.544 1.00 0.00 H new ATOM 341 N CYS A 25 5.805 8.045 7.582 1.00 0.00 N ATOM 342 CA CYS A 25 4.462 8.672 7.447 1.00 0.00 C ATOM 343 C CYS A 25 3.442 7.877 8.246 1.00 0.00 C ATOM 344 O CYS A 25 2.443 8.416 8.686 1.00 0.00 O ATOM 345 CB CYS A 25 3.985 8.721 5.996 1.00 0.00 C ATOM 346 SG CYS A 25 5.179 9.312 4.798 1.00 0.00 S ATOM 0 H CYS A 25 6.044 7.348 6.877 1.00 0.00 H new ATOM 0 HA CYS A 25 4.552 9.692 7.820 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.671 7.719 5.703 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.103 9.359 5.945 1.00 0.00 H new ATOM 351 N ASP A 26 3.726 6.574 8.423 1.00 0.00 N ATOM 352 CA ASP A 26 2.818 5.613 9.105 1.00 0.00 C ATOM 353 C ASP A 26 1.481 5.474 8.394 1.00 0.00 C ATOM 354 O ASP A 26 0.503 4.989 8.971 1.00 0.00 O ATOM 355 CB ASP A 26 2.589 5.983 10.578 1.00 0.00 C ATOM 356 CG ASP A 26 3.836 5.945 11.405 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.182 4.876 11.911 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.467 6.994 11.592 1.00 0.00 O ATOM 0 H ASP A 26 4.594 6.149 8.098 1.00 0.00 H new ATOM 0 HA ASP A 26 3.325 4.649 9.065 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.158 6.983 10.630 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.857 5.298 11.007 1.00 0.00 H new ATOM 363 N GLU A 27 1.451 5.840 7.141 1.00 0.00 N ATOM 364 CA GLU A 27 0.239 5.786 6.378 1.00 0.00 C ATOM 365 C GLU A 27 0.114 4.458 5.664 1.00 0.00 C ATOM 366 O GLU A 27 1.111 3.770 5.437 1.00 0.00 O ATOM 367 CB GLU A 27 0.179 6.940 5.400 1.00 0.00 C ATOM 368 CG GLU A 27 0.251 8.291 6.089 1.00 0.00 C ATOM 369 CD GLU A 27 0.074 9.461 5.156 1.00 0.00 C ATOM 370 OE1 GLU A 27 1.075 9.966 4.583 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.083 9.905 4.995 1.00 0.00 O ATOM 0 H GLU A 27 2.262 6.182 6.625 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.605 5.877 7.061 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.002 6.854 4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.745 6.878 4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.516 8.335 6.862 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.214 8.381 6.591 1.00 0.00 H new ATOM 378 N TRP A 28 -1.101 4.113 5.317 1.00 0.00 N ATOM 379 CA TRP A 28 -1.395 2.849 4.669 1.00 0.00 C ATOM 380 C TRP A 28 -1.741 3.057 3.217 1.00 0.00 C ATOM 381 O TRP A 28 -2.538 3.946 2.875 1.00 0.00 O ATOM 382 CB TRP A 28 -2.511 2.107 5.393 1.00 0.00 C ATOM 383 CG TRP A 28 -2.136 1.645 6.773 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.068 2.399 7.913 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.797 0.310 7.157 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.691 1.610 8.966 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.522 0.325 8.528 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.688 -0.898 6.458 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.165 -0.820 9.225 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.330 -2.028 7.148 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.067 -1.985 8.516 1.00 0.00 C ATOM 0 H TRP A 28 -1.920 4.700 5.474 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.498 2.232 4.718 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.382 2.758 5.462 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.806 1.243 4.798 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.280 3.456 7.973 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.557 1.930 9.925 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.882 -0.939 5.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.972 -0.792 10.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.250 -2.968 6.622 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.779 -2.892 9.027 1.00 0.00 H new ATOM 402 N PHE A 29 -1.130 2.250 2.380 1.00 0.00 N ATOM 403 CA PHE A 29 -1.274 2.320 0.951 1.00 0.00 C ATOM 404 C PHE A 29 -1.826 0.975 0.431 1.00 0.00 C ATOM 405 O PHE A 29 -1.737 -0.065 1.109 1.00 0.00 O ATOM 406 CB PHE A 29 0.122 2.577 0.297 1.00 0.00 C ATOM 407 CG PHE A 29 0.893 3.791 0.809 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.351 3.832 2.110 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.160 4.877 -0.010 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.053 4.896 2.579 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.868 5.959 0.470 1.00 0.00 C ATOM 412 CZ PHE A 29 2.311 5.961 1.776 1.00 0.00 C ATOM 0 H PHE A 29 -0.502 1.507 2.687 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.956 3.131 0.695 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.739 1.691 0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.019 2.689 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.147 3.001 2.769 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.811 4.876 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.409 4.895 3.599 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.075 6.801 -0.174 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.862 6.807 2.159 1.00 0.00 H new ATOM 422 N HIS A 30 -2.395 0.997 -0.752 1.00 0.00 N ATOM 423 CA HIS A 30 -2.886 -0.238 -1.409 1.00 0.00 C ATOM 424 C HIS A 30 -1.799 -0.770 -2.301 1.00 0.00 C ATOM 425 O HIS A 30 -1.225 -0.011 -3.058 1.00 0.00 O ATOM 426 CB HIS A 30 -4.101 0.036 -2.333 1.00 0.00 C ATOM 427 CG HIS A 30 -5.446 0.258 -1.724 1.00 0.00 C ATOM 428 ND1 HIS A 30 -5.990 1.512 -1.569 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.415 -0.624 -1.369 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.245 1.389 -1.141 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.521 0.098 -1.015 1.00 0.00 N ATOM 0 H HIS A 30 -2.539 1.847 -1.297 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.173 -0.932 -0.619 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.864 0.914 -2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.187 -0.806 -3.020 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.328 -1.700 -1.367 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.923 2.203 -0.932 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.411 -0.292 -0.705 1.00 0.00 H new ATOM 439 N GLN A 31 -1.537 -2.069 -2.257 1.00 0.00 N ATOM 440 CA GLN A 31 -0.533 -2.661 -3.159 1.00 0.00 C ATOM 441 C GLN A 31 -0.849 -2.394 -4.641 1.00 0.00 C ATOM 442 O GLN A 31 0.032 -2.250 -5.438 1.00 0.00 O ATOM 443 CB GLN A 31 -0.334 -4.169 -2.932 1.00 0.00 C ATOM 444 CG GLN A 31 0.290 -4.558 -1.593 1.00 0.00 C ATOM 445 CD GLN A 31 0.503 -6.055 -1.486 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.529 -6.564 -1.881 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.444 -6.756 -0.921 1.00 0.00 N ATOM 0 H GLN A 31 -1.989 -2.729 -1.624 1.00 0.00 H new ATOM 0 HA GLN A 31 0.402 -2.160 -2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.302 -4.662 -3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.295 -4.559 -3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.245 -4.045 -1.474 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.355 -4.223 -0.780 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.296 -6.296 -0.599 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.331 -7.763 -0.802 1.00 0.00 H new ATOM 456 N VAL A 32 -2.105 -2.333 -4.984 1.00 0.00 N ATOM 457 CA VAL A 32 -2.485 -2.030 -6.356 1.00 0.00 C ATOM 458 C VAL A 32 -2.346 -0.515 -6.677 1.00 0.00 C ATOM 459 O VAL A 32 -1.861 -0.134 -7.719 1.00 0.00 O ATOM 460 CB VAL A 32 -3.924 -2.524 -6.668 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.895 -1.873 -5.738 1.00 0.00 C ATOM 462 CG2 VAL A 32 -4.295 -2.219 -8.104 1.00 0.00 C ATOM 0 H VAL A 32 -2.886 -2.486 -4.346 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.791 -2.570 -7.001 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.960 -3.604 -6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.903 -2.223 -5.961 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.641 -2.129 -4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.850 -0.791 -5.864 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.307 -2.573 -8.302 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.248 -1.143 -8.271 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.597 -2.721 -8.774 1.00 0.00 H new ATOM 472 N CYS A 33 -2.753 0.309 -5.744 1.00 0.00 N ATOM 473 CA CYS A 33 -2.797 1.745 -5.976 1.00 0.00 C ATOM 474 C CYS A 33 -1.401 2.376 -5.935 1.00 0.00 C ATOM 475 O CYS A 33 -1.143 3.358 -6.615 1.00 0.00 O ATOM 476 CB CYS A 33 -3.807 2.457 -5.039 1.00 0.00 C ATOM 477 SG CYS A 33 -3.242 2.858 -3.372 1.00 0.00 S ATOM 0 H CYS A 33 -3.060 0.018 -4.816 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.169 1.894 -6.990 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.121 3.383 -5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.692 1.826 -4.954 1.00 0.00 H new ATOM 482 N VAL A 34 -0.494 1.792 -5.167 1.00 0.00 N ATOM 483 CA VAL A 34 0.824 2.325 -5.091 1.00 0.00 C ATOM 484 C VAL A 34 1.820 1.422 -5.864 1.00 0.00 C ATOM 485 O VAL A 34 3.014 1.716 -5.950 1.00 0.00 O ATOM 486 CB VAL A 34 1.267 2.475 -3.629 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.890 1.237 -3.055 1.00 0.00 C ATOM 488 CG2 VAL A 34 2.077 3.703 -3.465 1.00 0.00 C ATOM 0 H VAL A 34 -0.659 0.960 -4.601 1.00 0.00 H new ATOM 0 HA VAL A 34 0.818 3.313 -5.552 1.00 0.00 H new ATOM 0 HB VAL A 34 0.372 2.599 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.177 1.421 -2.020 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.172 0.417 -3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.774 0.972 -3.635 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.386 3.799 -2.424 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.960 3.644 -4.101 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.483 4.572 -3.749 1.00 0.00 H new ATOM 498 N GLY A 35 1.282 0.375 -6.493 1.00 0.00 N ATOM 499 CA GLY A 35 2.115 -0.616 -7.202 1.00 0.00 C ATOM 500 C GLY A 35 3.158 -1.383 -6.340 1.00 0.00 C ATOM 501 O GLY A 35 4.363 -1.162 -6.467 1.00 0.00 O ATOM 0 H GLY A 35 0.280 0.186 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.454 -1.346 -7.670 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.645 -0.105 -8.006 1.00 0.00 H new ATOM 505 N VAL A 36 2.686 -2.294 -5.507 1.00 0.00 N ATOM 506 CA VAL A 36 3.512 -3.172 -4.688 1.00 0.00 C ATOM 507 C VAL A 36 3.174 -4.618 -5.049 1.00 0.00 C ATOM 508 O VAL A 36 2.030 -4.906 -5.443 1.00 0.00 O ATOM 509 CB VAL A 36 3.236 -2.937 -3.155 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.907 -3.974 -2.263 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.670 -1.558 -2.744 1.00 0.00 C ATOM 0 H VAL A 36 1.687 -2.450 -5.376 1.00 0.00 H new ATOM 0 HA VAL A 36 4.564 -2.960 -4.879 1.00 0.00 H new ATOM 0 HB VAL A 36 2.160 -3.041 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.679 -3.758 -1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.536 -4.967 -2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.986 -3.940 -2.414 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.471 -1.415 -1.682 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.737 -1.441 -2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.117 -0.816 -3.320 1.00 0.00 H new ATOM 521 N SER A 37 4.132 -5.517 -4.954 1.00 0.00 N ATOM 522 CA SER A 37 3.891 -6.890 -5.225 1.00 0.00 C ATOM 523 C SER A 37 3.721 -7.587 -3.891 1.00 0.00 C ATOM 524 O SER A 37 4.311 -7.140 -2.896 1.00 0.00 O ATOM 525 CB SER A 37 5.084 -7.451 -5.991 1.00 0.00 C ATOM 526 OG SER A 37 6.285 -7.206 -5.273 1.00 0.00 O ATOM 0 H SER A 37 5.092 -5.301 -4.686 1.00 0.00 H new ATOM 0 HA SER A 37 2.997 -7.038 -5.831 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.956 -8.522 -6.145 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.141 -6.991 -6.978 1.00 0.00 H new ATOM 0 HG SER A 37 7.045 -7.572 -5.772 1.00 0.00 H new ATOM 532 N PRO A 38 2.926 -8.687 -3.838 1.00 0.00 N ATOM 533 CA PRO A 38 2.639 -9.412 -2.587 1.00 0.00 C ATOM 534 C PRO A 38 3.909 -9.738 -1.808 1.00 0.00 C ATOM 535 O PRO A 38 3.972 -9.555 -0.592 1.00 0.00 O ATOM 536 CB PRO A 38 1.956 -10.709 -3.068 1.00 0.00 C ATOM 537 CG PRO A 38 2.229 -10.753 -4.539 1.00 0.00 C ATOM 538 CD PRO A 38 2.256 -9.324 -4.975 1.00 0.00 C ATOM 0 HA PRO A 38 2.026 -8.822 -1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.365 -11.584 -2.562 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.886 -10.693 -2.863 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.178 -11.247 -4.749 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.456 -11.311 -5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.808 -9.189 -5.905 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.255 -8.925 -5.138 1.00 0.00 H new ATOM 546 N GLU A 39 4.935 -10.177 -2.525 1.00 0.00 N ATOM 547 CA GLU A 39 6.173 -10.536 -1.929 1.00 0.00 C ATOM 548 C GLU A 39 6.829 -9.376 -1.181 1.00 0.00 C ATOM 549 O GLU A 39 7.436 -9.589 -0.139 1.00 0.00 O ATOM 550 CB GLU A 39 7.128 -11.068 -2.961 1.00 0.00 C ATOM 551 CG GLU A 39 6.650 -12.283 -3.718 1.00 0.00 C ATOM 552 CD GLU A 39 7.744 -12.856 -4.593 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.035 -12.275 -5.656 1.00 0.00 O ATOM 554 OE2 GLU A 39 8.330 -13.876 -4.205 1.00 0.00 O ATOM 0 H GLU A 39 4.911 -10.287 -3.539 1.00 0.00 H new ATOM 0 HA GLU A 39 5.945 -11.314 -1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.341 -10.275 -3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.069 -11.314 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.311 -13.042 -3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.792 -12.015 -4.335 1.00 0.00 H new ATOM 561 N MET A 40 6.683 -8.148 -1.682 1.00 0.00 N ATOM 562 CA MET A 40 7.347 -7.018 -1.062 1.00 0.00 C ATOM 563 C MET A 40 6.737 -6.717 0.286 1.00 0.00 C ATOM 564 O MET A 40 7.453 -6.482 1.253 1.00 0.00 O ATOM 565 CB MET A 40 7.342 -5.760 -1.958 1.00 0.00 C ATOM 566 CG MET A 40 8.275 -4.675 -1.418 1.00 0.00 C ATOM 567 SD MET A 40 8.656 -3.319 -2.574 1.00 0.00 S ATOM 568 CE MET A 40 7.081 -2.543 -2.814 1.00 0.00 C ATOM 0 H MET A 40 6.120 -7.920 -2.501 1.00 0.00 H new ATOM 0 HA MET A 40 8.390 -7.301 -0.923 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.647 -6.032 -2.968 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.328 -5.366 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.826 -4.249 -0.521 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.211 -5.144 -1.114 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.228 -1.503 -3.105 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.534 -3.065 -3.599 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.511 -2.583 -1.886 1.00 0.00 H new ATOM 578 N ALA A 41 5.411 -6.751 0.340 1.00 0.00 N ATOM 579 CA ALA A 41 4.656 -6.484 1.572 1.00 0.00 C ATOM 580 C ALA A 41 5.046 -7.445 2.709 1.00 0.00 C ATOM 581 O ALA A 41 5.316 -7.018 3.823 1.00 0.00 O ATOM 582 CB ALA A 41 3.152 -6.615 1.276 1.00 0.00 C ATOM 0 H ALA A 41 4.823 -6.964 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 41 4.895 -5.473 1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.584 -6.418 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.868 -5.895 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.937 -7.624 0.925 1.00 0.00 H new ATOM 588 N GLU A 42 5.083 -8.718 2.396 1.00 0.00 N ATOM 589 CA GLU A 42 5.360 -9.764 3.386 1.00 0.00 C ATOM 590 C GLU A 42 6.852 -9.891 3.744 1.00 0.00 C ATOM 591 O GLU A 42 7.203 -10.572 4.716 1.00 0.00 O ATOM 592 CB GLU A 42 4.851 -11.113 2.881 1.00 0.00 C ATOM 593 CG GLU A 42 3.370 -11.139 2.564 1.00 0.00 C ATOM 594 CD GLU A 42 2.945 -12.488 2.060 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.143 -12.762 0.881 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.406 -13.306 2.860 1.00 0.00 O ATOM 0 H GLU A 42 4.924 -9.071 1.452 1.00 0.00 H new ATOM 0 HA GLU A 42 4.835 -9.468 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.408 -11.386 1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.064 -11.873 3.633 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.800 -10.886 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.143 -10.380 1.815 1.00 0.00 H new ATOM 603 N ASN A 43 7.729 -9.286 2.963 1.00 0.00 N ATOM 604 CA ASN A 43 9.145 -9.518 3.167 1.00 0.00 C ATOM 605 C ASN A 43 10.015 -8.295 3.447 1.00 0.00 C ATOM 606 O ASN A 43 10.877 -8.356 4.335 1.00 0.00 O ATOM 607 CB ASN A 43 9.728 -10.302 2.000 1.00 0.00 C ATOM 608 CG ASN A 43 9.226 -11.712 1.909 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.799 -12.624 2.488 1.00 0.00 O ATOM 610 ND2 ASN A 43 8.185 -11.901 1.181 1.00 0.00 N ATOM 0 H ASN A 43 7.494 -8.648 2.203 1.00 0.00 H new ATOM 0 HA ASN A 43 9.176 -10.089 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.493 -9.782 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.814 -10.318 2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 43 7.805 -12.841 1.068 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.738 -11.111 0.716 1.00 0.00 H new ATOM 617 N GLU A 44 9.819 -7.202 2.733 1.00 0.00 N ATOM 618 CA GLU A 44 10.787 -6.111 2.807 1.00 0.00 C ATOM 619 C GLU A 44 10.158 -4.756 3.141 1.00 0.00 C ATOM 620 O GLU A 44 8.938 -4.617 3.157 1.00 0.00 O ATOM 621 CB GLU A 44 11.659 -6.071 1.533 1.00 0.00 C ATOM 622 CG GLU A 44 12.432 -7.387 1.307 1.00 0.00 C ATOM 623 CD GLU A 44 13.318 -7.399 0.091 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.846 -7.764 -0.994 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.518 -7.084 0.224 1.00 0.00 O ATOM 0 H GLU A 44 9.026 -7.042 2.112 1.00 0.00 H new ATOM 0 HA GLU A 44 11.442 -6.322 3.653 1.00 0.00 H new ATOM 0 HB2 GLU A 44 11.025 -5.872 0.669 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.367 -5.245 1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.044 -7.588 2.187 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.715 -8.203 1.224 1.00 0.00 H new ATOM 632 N ASP A 45 11.010 -3.766 3.397 1.00 0.00 N ATOM 633 CA ASP A 45 10.592 -2.438 3.867 1.00 0.00 C ATOM 634 C ASP A 45 9.831 -1.664 2.800 1.00 0.00 C ATOM 635 O ASP A 45 10.387 -1.324 1.743 1.00 0.00 O ATOM 636 CB ASP A 45 11.825 -1.592 4.252 1.00 0.00 C ATOM 637 CG ASP A 45 12.802 -2.299 5.155 1.00 0.00 C ATOM 638 OD1 ASP A 45 13.708 -2.992 4.620 1.00 0.00 O ATOM 639 OD2 ASP A 45 12.727 -2.155 6.382 1.00 0.00 O ATOM 0 H ASP A 45 12.020 -3.859 3.285 1.00 0.00 H new ATOM 0 HA ASP A 45 9.943 -2.608 4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 45 12.342 -1.289 3.342 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.487 -0.680 4.744 1.00 0.00 H new ATOM 644 N TYR A 46 8.578 -1.392 3.047 1.00 0.00 N ATOM 645 CA TYR A 46 7.838 -0.536 2.161 1.00 0.00 C ATOM 646 C TYR A 46 8.085 0.955 2.468 1.00 0.00 C ATOM 647 O TYR A 46 7.615 1.508 3.465 1.00 0.00 O ATOM 648 CB TYR A 46 6.330 -0.881 2.093 1.00 0.00 C ATOM 649 CG TYR A 46 5.528 0.128 1.283 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.597 0.161 -0.110 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.745 1.071 1.913 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.883 1.109 -0.829 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.059 2.008 1.204 1.00 0.00 C ATOM 654 CZ TYR A 46 4.124 2.019 -0.153 1.00 0.00 C ATOM 655 OH TYR A 46 3.460 2.971 -0.840 1.00 0.00 O ATOM 0 H TYR A 46 8.053 -1.747 3.846 1.00 0.00 H new ATOM 0 HA TYR A 46 8.225 -0.728 1.160 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.208 -1.871 1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.927 -0.930 3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.211 -0.557 -0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.675 1.066 2.991 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.927 1.126 -1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.462 2.744 1.721 1.00 0.00 H new ATOM 0 HH TYR A 46 2.706 3.295 -0.304 1.00 0.00 H new ATOM 665 N ILE A 47 8.850 1.574 1.616 1.00 0.00 N ATOM 666 CA ILE A 47 9.117 2.986 1.673 1.00 0.00 C ATOM 667 C ILE A 47 8.177 3.640 0.654 1.00 0.00 C ATOM 668 O ILE A 47 7.884 3.040 -0.361 1.00 0.00 O ATOM 669 CB ILE A 47 10.610 3.273 1.288 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.578 2.476 2.199 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.928 4.761 1.367 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.441 2.777 3.694 1.00 0.00 C ATOM 0 H ILE A 47 9.318 1.101 0.843 1.00 0.00 H new ATOM 0 HA ILE A 47 8.955 3.379 2.677 1.00 0.00 H new ATOM 0 HB ILE A 47 10.748 2.948 0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.411 1.411 2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.602 2.688 1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.970 4.925 1.094 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.282 5.308 0.680 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.759 5.116 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.157 2.175 4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.639 3.834 3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.430 2.537 4.022 1.00 0.00 H new ATOM 684 N CYS A 48 7.676 4.829 0.915 1.00 0.00 N ATOM 685 CA CYS A 48 6.756 5.431 -0.024 1.00 0.00 C ATOM 686 C CYS A 48 7.476 6.532 -0.779 1.00 0.00 C ATOM 687 O CYS A 48 8.646 6.834 -0.494 1.00 0.00 O ATOM 688 CB CYS A 48 5.547 6.052 0.697 1.00 0.00 C ATOM 689 SG CYS A 48 5.871 7.639 1.510 1.00 0.00 S ATOM 0 H CYS A 48 7.883 5.384 1.745 1.00 0.00 H new ATOM 0 HA CYS A 48 6.401 4.653 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.743 6.189 -0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.186 5.345 1.444 1.00 0.00 H new ATOM 694 N ILE A 49 6.760 7.146 -1.699 1.00 0.00 N ATOM 695 CA ILE A 49 7.240 8.257 -2.492 1.00 0.00 C ATOM 696 C ILE A 49 7.739 9.425 -1.608 1.00 0.00 C ATOM 697 O ILE A 49 8.785 9.995 -1.869 1.00 0.00 O ATOM 698 CB ILE A 49 6.141 8.725 -3.491 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.627 9.895 -4.317 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.820 9.045 -2.793 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.685 10.282 -5.415 1.00 0.00 C ATOM 0 H ILE A 49 5.801 6.877 -1.921 1.00 0.00 H new ATOM 0 HA ILE A 49 8.100 7.911 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 49 5.943 7.892 -4.165 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.782 10.753 -3.662 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.596 9.646 -4.751 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.086 9.367 -3.532 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.454 8.155 -2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.976 9.842 -2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.097 11.127 -5.966 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.549 9.439 -6.092 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.723 10.562 -4.987 1.00 0.00 H new ATOM 713 N ASN A 50 7.001 9.717 -0.531 1.00 0.00 N ATOM 714 CA ASN A 50 7.340 10.802 0.398 1.00 0.00 C ATOM 715 C ASN A 50 8.506 10.413 1.311 1.00 0.00 C ATOM 716 O ASN A 50 9.391 11.222 1.582 1.00 0.00 O ATOM 717 CB ASN A 50 6.119 11.205 1.239 1.00 0.00 C ATOM 718 CG ASN A 50 4.986 11.785 0.417 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.122 11.059 -0.083 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.962 13.094 0.294 1.00 0.00 N ATOM 0 H ASN A 50 6.153 9.209 -0.279 1.00 0.00 H new ATOM 0 HA ASN A 50 7.650 11.659 -0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.755 10.331 1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.427 11.936 1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.211 13.543 -0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.695 13.660 0.722 1.00 0.00 H new ATOM 727 N CYS A 51 8.506 9.153 1.768 1.00 0.00 N ATOM 728 CA CYS A 51 9.571 8.650 2.639 1.00 0.00 C ATOM 729 C CYS A 51 10.936 8.655 1.940 1.00 0.00 C ATOM 730 O CYS A 51 11.963 8.828 2.587 1.00 0.00 O ATOM 731 CB CYS A 51 9.266 7.222 3.167 1.00 0.00 C ATOM 732 SG CYS A 51 8.037 7.071 4.505 1.00 0.00 S ATOM 0 H CYS A 51 7.783 8.468 1.549 1.00 0.00 H new ATOM 0 HA CYS A 51 9.611 9.334 3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.926 6.617 2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.201 6.785 3.517 1.00 0.00 H new ATOM 737 N ALA A 52 10.931 8.493 0.630 1.00 0.00 N ATOM 738 CA ALA A 52 12.174 8.382 -0.125 1.00 0.00 C ATOM 739 C ALA A 52 12.782 9.761 -0.418 1.00 0.00 C ATOM 740 CB ALA A 52 11.938 7.602 -1.409 1.00 0.00 C ATOM 0 H ALA A 52 10.084 8.435 0.064 1.00 0.00 H new ATOM 0 HA ALA A 52 12.895 7.838 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.872 7.525 -1.965 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.577 6.603 -1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 52 11.195 8.118 -2.017 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.914 7.437 3.783 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.005 3.222 -1.904 1.00 0.00 ZN