USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 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 9 GLN : amide:sc= -0.505 X(o=-0.51,f=-0.063) USER MOD Single : A 19 HIS : no HD1:sc= -8.16! C(o=-8.2!,f=-8.7!) USER MOD Single : A 25 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 28 SER OG : rot 180:sc= 0.028 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -55:sc= 0.153 USER MOD Single : A 38 MET CE :methyl -134:sc= -1.86 (180deg=-4.21!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.228 -5.800 -5.182 1.00 0.00 N ATOM 14 CA VAL A 2 -5.163 -5.737 -4.021 1.00 0.00 C ATOM 15 C VAL A 2 -5.298 -4.295 -3.524 1.00 0.00 C ATOM 16 O VAL A 2 -4.974 -3.354 -4.221 1.00 0.00 O ATOM 17 CB VAL A 2 -4.528 -6.621 -2.946 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.753 -8.092 -3.294 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.025 -6.340 -2.872 1.00 0.00 C ATOM 0 HA VAL A 2 -6.166 -6.075 -4.283 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.987 -6.401 -1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.300 -8.721 -2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.823 -8.295 -3.344 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.297 -8.311 -4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.574 -6.971 -2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.566 -6.557 -3.837 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.863 -5.292 -2.621 1.00 0.00 H new ATOM 29 N ARG A 3 -5.777 -4.115 -2.323 1.00 0.00 N ATOM 30 CA ARG A 3 -5.948 -2.740 -1.780 1.00 0.00 C ATOM 31 C ARG A 3 -5.723 -2.741 -0.264 1.00 0.00 C ATOM 32 O ARG A 3 -6.404 -3.421 0.478 1.00 0.00 O ATOM 33 CB ARG A 3 -7.399 -2.385 -2.113 1.00 0.00 C ATOM 34 CG ARG A 3 -7.933 -1.322 -1.141 1.00 0.00 C ATOM 35 CD ARG A 3 -6.932 -0.169 -1.010 1.00 0.00 C ATOM 36 NE ARG A 3 -7.247 0.462 0.304 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.645 1.704 0.351 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.909 1.989 0.204 1.00 0.00 N ATOM 39 NH2 ARG A 3 -6.779 2.661 0.544 1.00 0.00 N ATOM 0 H ARG A 3 -6.058 -4.866 -1.693 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.240 -2.025 -2.200 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.463 -2.015 -3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.019 -3.280 -2.059 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.891 -0.942 -1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.111 -1.770 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.905 -0.532 -1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.041 0.544 -1.827 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.151 -0.077 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.586 1.241 0.052 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.221 2.960 0.241 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.790 2.439 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.091 3.631 0.581 1.00 0.00 H new ATOM 53 N ILE A 4 -4.773 -1.976 0.197 1.00 0.00 N ATOM 54 CA ILE A 4 -4.501 -1.920 1.661 1.00 0.00 C ATOM 55 C ILE A 4 -5.090 -0.631 2.248 1.00 0.00 C ATOM 56 O ILE A 4 -5.166 0.386 1.589 1.00 0.00 O ATOM 57 CB ILE A 4 -2.977 -1.935 1.775 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.477 -3.378 1.672 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.550 -1.349 3.122 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.994 -4.182 2.866 1.00 0.00 C ATOM 0 H ILE A 4 -4.172 -1.386 -0.378 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.951 -2.748 2.209 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.551 -1.336 0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.821 -3.828 0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.387 -3.396 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.463 -1.363 3.197 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.906 -0.322 3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.977 -1.944 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.639 -5.210 2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.628 -3.736 3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.084 -4.174 2.865 1.00 0.00 H new ATOM 72 N GLY A 5 -5.518 -0.676 3.478 1.00 0.00 N ATOM 73 CA GLY A 5 -6.120 0.534 4.108 1.00 0.00 C ATOM 74 C GLY A 5 -5.092 1.668 4.202 1.00 0.00 C ATOM 75 O GLY A 5 -5.202 2.657 3.507 1.00 0.00 O ATOM 0 H GLY A 5 -5.477 -1.501 4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.980 0.864 3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.487 0.286 5.104 1.00 0.00 H new ATOM 79 N PRO A 6 -4.131 1.496 5.075 1.00 0.00 N ATOM 80 CA PRO A 6 -3.087 2.535 5.272 1.00 0.00 C ATOM 81 C PRO A 6 -2.052 2.558 4.145 1.00 0.00 C ATOM 82 O PRO A 6 -0.949 3.026 4.331 1.00 0.00 O ATOM 83 CB PRO A 6 -2.426 2.143 6.583 1.00 0.00 C ATOM 84 CG PRO A 6 -2.678 0.673 6.730 1.00 0.00 C ATOM 85 CD PRO A 6 -3.929 0.340 5.953 1.00 0.00 C ATOM 0 HA PRO A 6 -3.521 3.535 5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.358 2.359 6.565 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.849 2.700 7.419 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.830 0.100 6.353 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.799 0.409 7.781 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.808 -0.579 5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.781 0.191 6.616 1.00 0.00 H new ATOM 93 N CYS A 7 -2.387 2.097 2.978 1.00 0.00 N ATOM 94 CA CYS A 7 -1.401 2.148 1.870 1.00 0.00 C ATOM 95 C CYS A 7 -1.656 3.423 1.075 1.00 0.00 C ATOM 96 O CYS A 7 -0.775 3.965 0.439 1.00 0.00 O ATOM 97 CB CYS A 7 -1.665 0.902 1.038 1.00 0.00 C ATOM 98 SG CYS A 7 -0.319 -0.282 1.300 1.00 0.00 S ATOM 0 H CYS A 7 -3.293 1.690 2.744 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.363 2.165 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.618 0.456 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.736 1.163 -0.018 1.00 0.00 H new ATOM 103 N ASP A 8 -2.854 3.932 1.163 1.00 0.00 N ATOM 104 CA ASP A 8 -3.180 5.207 0.476 1.00 0.00 C ATOM 105 C ASP A 8 -2.842 6.339 1.442 1.00 0.00 C ATOM 106 O ASP A 8 -2.491 7.434 1.049 1.00 0.00 O ATOM 107 CB ASP A 8 -4.684 5.151 0.206 1.00 0.00 C ATOM 108 CG ASP A 8 -5.147 6.489 -0.373 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.474 6.995 -1.255 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.167 6.986 0.077 1.00 0.00 O ATOM 0 H ASP A 8 -3.624 3.514 1.686 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.632 5.362 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.910 4.343 -0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.222 4.936 1.129 1.00 0.00 H new ATOM 115 N GLN A 9 -2.923 6.054 2.716 1.00 0.00 N ATOM 116 CA GLN A 9 -2.584 7.073 3.744 1.00 0.00 C ATOM 117 C GLN A 9 -1.063 7.140 3.881 1.00 0.00 C ATOM 118 O GLN A 9 -0.480 8.204 3.931 1.00 0.00 O ATOM 119 CB GLN A 9 -3.226 6.566 5.036 1.00 0.00 C ATOM 120 CG GLN A 9 -2.793 7.451 6.206 1.00 0.00 C ATOM 121 CD GLN A 9 -2.991 6.692 7.519 1.00 0.00 C ATOM 122 OE1 GLN A 9 -3.574 7.209 8.452 1.00 0.00 O ATOM 123 NE2 GLN A 9 -2.527 5.478 7.633 1.00 0.00 N ATOM 0 H GLN A 9 -3.213 5.149 3.088 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.941 8.072 3.494 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.312 6.575 4.942 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.931 5.533 5.220 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -1.747 7.736 6.093 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.376 8.372 6.214 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.038 5.043 6.851 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.654 4.963 8.505 1.00 0.00 H new ATOM 132 N VAL A 10 -0.412 6.003 3.921 1.00 0.00 N ATOM 133 CA VAL A 10 1.076 6.014 4.029 1.00 0.00 C ATOM 134 C VAL A 10 1.691 5.998 2.622 1.00 0.00 C ATOM 135 O VAL A 10 2.877 5.799 2.448 1.00 0.00 O ATOM 136 CB VAL A 10 1.437 4.738 4.802 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.503 3.543 3.845 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.800 4.922 5.474 1.00 0.00 C ATOM 0 H VAL A 10 -0.842 5.079 3.884 1.00 0.00 H new ATOM 0 HA VAL A 10 1.454 6.902 4.536 1.00 0.00 H new ATOM 0 HB VAL A 10 0.673 4.550 5.556 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.760 2.643 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.534 3.408 3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.262 3.727 3.085 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.060 4.017 6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.557 5.114 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.755 5.765 6.163 1.00 0.00 H new ATOM 148 N CYS A 11 0.879 6.208 1.620 1.00 0.00 N ATOM 149 CA CYS A 11 1.385 6.208 0.217 1.00 0.00 C ATOM 150 C CYS A 11 2.357 7.372 -0.016 1.00 0.00 C ATOM 151 O CYS A 11 3.390 7.195 -0.632 1.00 0.00 O ATOM 152 CB CYS A 11 0.137 6.386 -0.647 1.00 0.00 C ATOM 153 SG CYS A 11 0.368 5.531 -2.226 1.00 0.00 S ATOM 0 H CYS A 11 -0.122 6.381 1.715 1.00 0.00 H new ATOM 0 HA CYS A 11 1.931 5.294 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.736 5.988 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.051 7.446 -0.819 1.00 0.00 H new ATOM 158 N PRO A 12 1.996 8.531 0.475 1.00 0.00 N ATOM 159 CA PRO A 12 2.856 9.723 0.296 1.00 0.00 C ATOM 160 C PRO A 12 4.053 9.675 1.250 1.00 0.00 C ATOM 161 O PRO A 12 4.839 10.599 1.321 1.00 0.00 O ATOM 162 CB PRO A 12 1.931 10.889 0.628 1.00 0.00 C ATOM 163 CG PRO A 12 0.879 10.317 1.526 1.00 0.00 C ATOM 164 CD PRO A 12 0.775 8.841 1.230 1.00 0.00 C ATOM 0 HA PRO A 12 3.279 9.798 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.475 11.694 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.490 11.310 -0.275 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.139 10.480 2.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.078 10.810 1.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.716 8.255 2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.119 8.615 0.649 1.00 0.00 H new ATOM 172 N ARG A 13 4.202 8.604 1.982 1.00 0.00 N ATOM 173 CA ARG A 13 5.353 8.500 2.922 1.00 0.00 C ATOM 174 C ARG A 13 6.599 8.026 2.171 1.00 0.00 C ATOM 175 O ARG A 13 6.572 7.821 0.975 1.00 0.00 O ATOM 176 CB ARG A 13 4.923 7.466 3.963 1.00 0.00 C ATOM 177 CG ARG A 13 3.767 8.027 4.793 1.00 0.00 C ATOM 178 CD ARG A 13 4.323 8.871 5.942 1.00 0.00 C ATOM 179 NE ARG A 13 3.125 9.471 6.593 1.00 0.00 N ATOM 180 CZ ARG A 13 3.257 10.505 7.377 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.643 11.651 6.889 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.002 10.393 8.653 1.00 0.00 N ATOM 0 H ARG A 13 3.577 7.798 1.969 1.00 0.00 H new ATOM 0 HA ARG A 13 5.603 9.456 3.382 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.616 6.544 3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.763 7.217 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.116 8.634 4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.160 7.212 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.889 8.258 6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.000 9.642 5.574 1.00 0.00 H new ATOM 0 HE ARG A 13 2.201 9.073 6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.842 11.740 5.893 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.746 12.458 7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.700 9.497 9.036 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.105 11.201 9.267 1.00 0.00 H new ATOM 196 N ILE A 14 7.693 7.857 2.861 1.00 0.00 N ATOM 197 CA ILE A 14 8.941 7.403 2.180 1.00 0.00 C ATOM 198 C ILE A 14 8.692 6.111 1.398 1.00 0.00 C ATOM 199 O ILE A 14 7.566 5.722 1.155 1.00 0.00 O ATOM 200 CB ILE A 14 9.953 7.162 3.300 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.362 6.199 4.335 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.292 8.490 3.974 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.339 6.046 5.502 1.00 0.00 C ATOM 0 H ILE A 14 7.778 8.013 3.865 1.00 0.00 H new ATOM 0 HA ILE A 14 9.298 8.142 1.462 1.00 0.00 H new ATOM 0 HB ILE A 14 10.858 6.725 2.879 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.405 6.577 4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.170 5.229 3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.014 8.319 4.773 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.719 9.172 3.239 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.385 8.928 4.392 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.920 5.361 6.240 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.285 5.649 5.135 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.508 7.018 5.965 1.00 0.00 H new ATOM 215 N VAL A 15 9.741 5.448 0.996 1.00 0.00 N ATOM 216 CA VAL A 15 9.581 4.184 0.220 1.00 0.00 C ATOM 217 C VAL A 15 9.308 2.984 1.139 1.00 0.00 C ATOM 218 O VAL A 15 8.469 2.162 0.829 1.00 0.00 O ATOM 219 CB VAL A 15 10.908 3.994 -0.512 1.00 0.00 C ATOM 220 CG1 VAL A 15 10.950 2.594 -1.126 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.032 5.041 -1.621 1.00 0.00 C ATOM 0 H VAL A 15 10.706 5.728 1.172 1.00 0.00 H new ATOM 0 HA VAL A 15 8.732 4.246 -0.460 1.00 0.00 H new ATOM 0 HB VAL A 15 11.733 4.110 0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.896 2.455 -1.649 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.859 1.848 -0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.126 2.481 -1.830 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.979 4.906 -2.144 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.208 4.924 -2.325 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.997 6.039 -1.185 1.00 0.00 H new ATOM 231 N PRO A 16 10.025 2.900 2.233 1.00 0.00 N ATOM 232 CA PRO A 16 9.833 1.759 3.159 1.00 0.00 C ATOM 233 C PRO A 16 8.489 1.880 3.881 1.00 0.00 C ATOM 234 O PRO A 16 8.028 0.951 4.513 1.00 0.00 O ATOM 235 CB PRO A 16 11.006 1.872 4.128 1.00 0.00 C ATOM 236 CG PRO A 16 11.407 3.311 4.087 1.00 0.00 C ATOM 237 CD PRO A 16 11.056 3.833 2.716 1.00 0.00 C ATOM 0 HA PRO A 16 9.812 0.793 2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.716 1.572 5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.830 1.224 3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.887 3.878 4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.475 3.418 4.278 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.679 4.855 2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.925 3.843 2.058 1.00 0.00 H new ATOM 245 N GLU A 17 7.850 3.011 3.774 1.00 0.00 N ATOM 246 CA GLU A 17 6.528 3.182 4.434 1.00 0.00 C ATOM 247 C GLU A 17 5.434 2.583 3.547 1.00 0.00 C ATOM 248 O GLU A 17 4.352 2.268 3.999 1.00 0.00 O ATOM 249 CB GLU A 17 6.348 4.692 4.569 1.00 0.00 C ATOM 250 CG GLU A 17 6.126 5.053 6.039 1.00 0.00 C ATOM 251 CD GLU A 17 7.250 4.454 6.888 1.00 0.00 C ATOM 252 OE1 GLU A 17 7.094 3.329 7.335 1.00 0.00 O ATOM 253 OE2 GLU A 17 8.247 5.132 7.078 1.00 0.00 O ATOM 0 H GLU A 17 8.187 3.824 3.258 1.00 0.00 H new ATOM 0 HA GLU A 17 6.470 2.683 5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.228 5.209 4.186 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.499 5.022 3.971 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.103 6.136 6.159 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.161 4.675 6.375 1.00 0.00 H new ATOM 260 N ARG A 18 5.718 2.421 2.282 1.00 0.00 N ATOM 261 CA ARG A 18 4.707 1.838 1.354 1.00 0.00 C ATOM 262 C ARG A 18 4.996 0.350 1.137 1.00 0.00 C ATOM 263 O ARG A 18 4.121 -0.485 1.252 1.00 0.00 O ATOM 264 CB ARG A 18 4.873 2.614 0.048 1.00 0.00 C ATOM 265 CG ARG A 18 3.568 3.340 -0.286 1.00 0.00 C ATOM 266 CD ARG A 18 3.727 4.098 -1.606 1.00 0.00 C ATOM 267 NE ARG A 18 4.746 5.147 -1.325 1.00 0.00 N ATOM 268 CZ ARG A 18 5.046 6.028 -2.241 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.193 6.298 -3.190 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.199 6.639 -2.206 1.00 0.00 N ATOM 0 H ARG A 18 6.609 2.668 1.851 1.00 0.00 H new ATOM 0 HA ARG A 18 3.692 1.914 1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.687 3.333 0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.139 1.933 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.750 2.623 -0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.310 4.033 0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.054 3.434 -2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.783 4.540 -1.924 1.00 0.00 H new ATOM 0 HE ARG A 18 5.210 5.177 -0.417 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.292 5.821 -3.217 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.427 6.986 -3.906 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.866 6.428 -1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.433 7.327 -2.921 1.00 0.00 H new ATOM 284 N HIS A 19 6.219 0.010 0.828 1.00 0.00 N ATOM 285 CA HIS A 19 6.556 -1.425 0.612 1.00 0.00 C ATOM 286 C HIS A 19 6.197 -2.237 1.859 1.00 0.00 C ATOM 287 O HIS A 19 5.738 -3.360 1.772 1.00 0.00 O ATOM 288 CB HIS A 19 8.067 -1.440 0.379 1.00 0.00 C ATOM 289 CG HIS A 19 8.356 -1.182 -1.073 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.925 -2.140 -1.897 1.00 0.00 N ATOM 291 CD2 HIS A 19 8.162 -0.075 -1.863 1.00 0.00 C ATOM 292 CE1 HIS A 19 9.052 -1.598 -3.122 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.603 -0.341 -3.156 1.00 0.00 N ATOM 0 H HIS A 19 6.996 0.662 0.716 1.00 0.00 H new ATOM 0 HA HIS A 19 6.010 -1.863 -0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.548 -0.681 0.996 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.482 -2.403 0.677 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.733 0.859 -1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.467 -2.116 -3.974 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.587 0.289 -3.958 1.00 0.00 H new ATOM 301 N GLU A 20 6.401 -1.676 3.019 1.00 0.00 N ATOM 302 CA GLU A 20 6.071 -2.409 4.274 1.00 0.00 C ATOM 303 C GLU A 20 4.559 -2.388 4.513 1.00 0.00 C ATOM 304 O GLU A 20 4.024 -3.200 5.240 1.00 0.00 O ATOM 305 CB GLU A 20 6.801 -1.647 5.381 1.00 0.00 C ATOM 306 CG GLU A 20 6.671 -2.407 6.702 1.00 0.00 C ATOM 307 CD GLU A 20 7.670 -1.845 7.715 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.034 -0.689 7.578 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.052 -2.580 8.610 1.00 0.00 O ATOM 0 H GLU A 20 6.783 -0.740 3.152 1.00 0.00 H new ATOM 0 HA GLU A 20 6.372 -3.456 4.235 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.853 -1.528 5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.382 -0.646 5.484 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.656 -2.316 7.088 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.857 -3.469 6.543 1.00 0.00 H new ATOM 316 N CYS A 21 3.865 -1.463 3.904 1.00 0.00 N ATOM 317 CA CYS A 21 2.387 -1.392 4.093 1.00 0.00 C ATOM 318 C CYS A 21 1.722 -2.650 3.529 1.00 0.00 C ATOM 319 O CYS A 21 0.867 -3.246 4.154 1.00 0.00 O ATOM 320 CB CYS A 21 1.946 -0.157 3.308 1.00 0.00 C ATOM 321 SG CYS A 21 0.138 -0.089 3.260 1.00 0.00 S ATOM 0 H CYS A 21 4.258 -0.754 3.284 1.00 0.00 H new ATOM 0 HA CYS A 21 2.108 -1.328 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.343 0.745 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.347 -0.194 2.295 1.00 0.00 H new ATOM 326 N CYS A 22 2.107 -3.057 2.350 1.00 0.00 N ATOM 327 CA CYS A 22 1.495 -4.275 1.744 1.00 0.00 C ATOM 328 C CYS A 22 2.058 -5.537 2.406 1.00 0.00 C ATOM 329 O CYS A 22 1.343 -6.483 2.667 1.00 0.00 O ATOM 330 CB CYS A 22 1.888 -4.222 0.266 1.00 0.00 C ATOM 331 SG CYS A 22 1.366 -2.640 -0.443 1.00 0.00 S ATOM 0 H CYS A 22 2.818 -2.599 1.780 1.00 0.00 H new ATOM 0 HA CYS A 22 0.414 -4.304 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.966 -4.341 0.161 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.422 -5.046 -0.275 1.00 0.00 H new ATOM 336 N ARG A 23 3.334 -5.559 2.679 1.00 0.00 N ATOM 337 CA ARG A 23 3.935 -6.762 3.321 1.00 0.00 C ATOM 338 C ARG A 23 3.523 -6.842 4.794 1.00 0.00 C ATOM 339 O ARG A 23 3.649 -7.871 5.428 1.00 0.00 O ATOM 340 CB ARG A 23 5.446 -6.562 3.199 1.00 0.00 C ATOM 341 CG ARG A 23 5.825 -6.420 1.723 1.00 0.00 C ATOM 342 CD ARG A 23 6.481 -7.714 1.236 1.00 0.00 C ATOM 343 NE ARG A 23 7.178 -7.340 -0.024 1.00 0.00 N ATOM 344 CZ ARG A 23 7.869 -8.233 -0.678 1.00 0.00 C ATOM 345 NH1 ARG A 23 7.356 -9.410 -0.912 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.071 -7.950 -1.100 1.00 0.00 N ATOM 0 H ARG A 23 3.985 -4.798 2.486 1.00 0.00 H new ATOM 0 HA ARG A 23 3.605 -7.688 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.752 -5.673 3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.972 -7.408 3.641 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.938 -6.204 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.509 -5.582 1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.182 -8.104 1.974 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.738 -8.492 1.060 1.00 0.00 H new ATOM 0 HE ARG A 23 7.116 -6.385 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.416 -9.631 -0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.895 -10.109 -1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.472 -7.030 -0.919 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.610 -8.649 -1.611 1.00 0.00 H new ATOM 360 N ALA A 24 3.032 -5.765 5.342 1.00 0.00 N ATOM 361 CA ALA A 24 2.613 -5.783 6.774 1.00 0.00 C ATOM 362 C ALA A 24 1.160 -6.250 6.896 1.00 0.00 C ATOM 363 O ALA A 24 0.782 -6.883 7.862 1.00 0.00 O ATOM 364 CB ALA A 24 2.753 -4.335 7.245 1.00 0.00 C ATOM 0 H ALA A 24 2.902 -4.874 4.862 1.00 0.00 H new ATOM 0 HA ALA A 24 3.216 -6.467 7.372 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.462 -4.264 8.293 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.789 -4.014 7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.108 -3.693 6.645 1.00 0.00 H new ATOM 370 N HIS A 25 0.342 -5.943 5.927 1.00 0.00 N ATOM 371 CA HIS A 25 -1.085 -6.369 5.993 1.00 0.00 C ATOM 372 C HIS A 25 -1.281 -7.689 5.240 1.00 0.00 C ATOM 373 O HIS A 25 -2.112 -7.795 4.359 1.00 0.00 O ATOM 374 CB HIS A 25 -1.868 -5.243 5.319 1.00 0.00 C ATOM 375 CG HIS A 25 -2.299 -4.244 6.357 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.408 -3.361 6.946 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.521 -3.978 6.923 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.101 -2.612 7.824 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.393 -2.947 7.849 1.00 0.00 N ATOM 0 H HIS A 25 0.600 -5.416 5.093 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.417 -6.538 7.017 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.250 -4.756 4.564 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.739 -5.648 4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.441 -4.491 6.686 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.665 -1.835 8.434 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.129 -2.536 8.424 1.00 0.00 H new ATOM 387 N GLY A 26 -0.524 -8.695 5.582 1.00 0.00 N ATOM 388 CA GLY A 26 -0.667 -10.008 4.891 1.00 0.00 C ATOM 389 C GLY A 26 -0.801 -9.789 3.382 1.00 0.00 C ATOM 390 O GLY A 26 -1.376 -10.594 2.678 1.00 0.00 O ATOM 0 H GLY A 26 0.189 -8.665 6.311 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.199 -10.636 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.542 -10.535 5.270 1.00 0.00 H new ATOM 394 N ARG A 27 -0.271 -8.708 2.878 1.00 0.00 N ATOM 395 CA ARG A 27 -0.369 -8.446 1.412 1.00 0.00 C ATOM 396 C ARG A 27 0.988 -8.689 0.743 1.00 0.00 C ATOM 397 O ARG A 27 1.983 -8.913 1.402 1.00 0.00 O ATOM 398 CB ARG A 27 -0.771 -6.974 1.298 1.00 0.00 C ATOM 399 CG ARG A 27 -2.120 -6.867 0.583 1.00 0.00 C ATOM 400 CD ARG A 27 -3.219 -7.454 1.472 1.00 0.00 C ATOM 401 NE ARG A 27 -3.870 -8.501 0.637 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.460 -9.516 1.205 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.421 -9.313 2.066 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.090 -10.733 0.915 1.00 0.00 N ATOM 0 H ARG A 27 0.224 -7.996 3.415 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.088 -9.101 0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.836 -6.526 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.011 -6.420 0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.341 -5.824 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.083 -7.400 -0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.803 -7.879 2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.934 -6.688 1.774 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.854 -8.424 -0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.709 -8.361 2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.883 -10.106 2.511 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.339 -10.891 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.552 -11.526 1.360 1.00 0.00 H new ATOM 418 N SER A 28 1.035 -8.645 -0.561 1.00 0.00 N ATOM 419 CA SER A 28 2.328 -8.875 -1.267 1.00 0.00 C ATOM 420 C SER A 28 3.134 -7.575 -1.329 1.00 0.00 C ATOM 421 O SER A 28 3.130 -6.786 -0.406 1.00 0.00 O ATOM 422 CB SER A 28 1.935 -9.329 -2.672 1.00 0.00 C ATOM 423 OG SER A 28 3.003 -10.077 -3.239 1.00 0.00 O ATOM 0 H SER A 28 0.236 -8.460 -1.167 1.00 0.00 H new ATOM 0 HA SER A 28 2.951 -9.611 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.031 -9.937 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.709 -8.465 -3.296 1.00 0.00 H new ATOM 0 HG SER A 28 2.754 -10.372 -4.140 1.00 0.00 H new ATOM 429 N GLY A 29 3.827 -7.348 -2.412 1.00 0.00 N ATOM 430 CA GLY A 29 4.631 -6.099 -2.534 1.00 0.00 C ATOM 431 C GLY A 29 3.693 -4.904 -2.705 1.00 0.00 C ATOM 432 O GLY A 29 2.570 -4.914 -2.241 1.00 0.00 O ATOM 0 H GLY A 29 3.871 -7.973 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.251 -5.965 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.306 -6.170 -3.387 1.00 0.00 H new ATOM 436 N TYR A 30 4.142 -3.873 -3.367 1.00 0.00 N ATOM 437 CA TYR A 30 3.270 -2.680 -3.566 1.00 0.00 C ATOM 438 C TYR A 30 2.933 -2.513 -5.052 1.00 0.00 C ATOM 439 O TYR A 30 3.689 -2.907 -5.917 1.00 0.00 O ATOM 440 CB TYR A 30 4.094 -1.494 -3.050 1.00 0.00 C ATOM 441 CG TYR A 30 5.099 -1.067 -4.095 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.284 -1.794 -4.269 1.00 0.00 C ATOM 443 CD2 TYR A 30 4.845 0.056 -4.890 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.213 -1.395 -5.238 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.774 0.454 -5.859 1.00 0.00 C ATOM 446 CZ TYR A 30 6.959 -0.272 -6.033 1.00 0.00 C ATOM 447 OH TYR A 30 7.874 0.120 -6.988 1.00 0.00 O ATOM 0 H TYR A 30 5.073 -3.805 -3.778 1.00 0.00 H new ATOM 0 HA TYR A 30 2.319 -2.767 -3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.434 -0.661 -2.807 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.609 -1.772 -2.130 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.481 -2.661 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.932 0.616 -4.756 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.127 -1.955 -5.372 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.577 1.321 -6.472 1.00 0.00 H new ATOM 0 HH TYR A 30 7.542 0.917 -7.452 1.00 0.00 H new ATOM 457 N ALA A 31 1.804 -1.933 -5.354 1.00 0.00 N ATOM 458 CA ALA A 31 1.424 -1.744 -6.784 1.00 0.00 C ATOM 459 C ALA A 31 1.475 -0.268 -7.159 1.00 0.00 C ATOM 460 O ALA A 31 2.237 0.144 -8.011 1.00 0.00 O ATOM 461 CB ALA A 31 -0.017 -2.240 -6.896 1.00 0.00 C ATOM 0 H ALA A 31 1.129 -1.582 -4.675 1.00 0.00 H new ATOM 0 HA ALA A 31 2.103 -2.280 -7.447 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.361 -2.130 -7.924 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.064 -3.290 -6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.656 -1.654 -6.235 1.00 0.00 H new ATOM 467 N TYR A 32 0.643 0.525 -6.549 1.00 0.00 N ATOM 468 CA TYR A 32 0.615 1.971 -6.894 1.00 0.00 C ATOM 469 C TYR A 32 -0.404 2.705 -6.020 1.00 0.00 C ATOM 470 O TYR A 32 -0.818 2.218 -4.986 1.00 0.00 O ATOM 471 CB TYR A 32 0.183 1.999 -8.362 1.00 0.00 C ATOM 472 CG TYR A 32 -0.912 0.976 -8.590 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.235 1.280 -8.248 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.604 -0.277 -9.141 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.249 0.339 -8.457 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.619 -1.218 -9.351 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.941 -0.910 -9.011 1.00 0.00 C ATOM 478 OH TYR A 32 -3.941 -1.839 -9.218 1.00 0.00 O ATOM 0 H TYR A 32 -0.018 0.236 -5.828 1.00 0.00 H new ATOM 0 HA TYR A 32 1.575 2.461 -6.733 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.174 2.994 -8.627 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.035 1.784 -9.006 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.473 2.243 -7.822 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.416 -0.516 -9.403 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.269 0.576 -8.191 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.382 -2.182 -9.776 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.557 -2.651 -9.610 1.00 0.00 H new ATOM 488 N CYS A 33 -0.818 3.872 -6.432 1.00 0.00 N ATOM 489 CA CYS A 33 -1.815 4.639 -5.632 1.00 0.00 C ATOM 490 C CYS A 33 -2.847 5.278 -6.562 1.00 0.00 C ATOM 491 O CYS A 33 -2.553 6.204 -7.291 1.00 0.00 O ATOM 492 CB CYS A 33 -1.005 5.715 -4.913 1.00 0.00 C ATOM 493 SG CYS A 33 -1.418 5.713 -3.151 1.00 0.00 S ATOM 0 H CYS A 33 -0.508 4.328 -7.290 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.360 4.007 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.061 5.532 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.217 6.693 -5.345 1.00 0.00 H new ATOM 498 N SER A 34 -4.052 4.786 -6.544 1.00 0.00 N ATOM 499 CA SER A 34 -5.106 5.359 -7.428 1.00 0.00 C ATOM 500 C SER A 34 -5.778 6.559 -6.752 1.00 0.00 C ATOM 501 O SER A 34 -6.980 6.723 -6.810 1.00 0.00 O ATOM 502 CB SER A 34 -6.108 4.223 -7.631 1.00 0.00 C ATOM 503 OG SER A 34 -7.059 4.241 -6.574 1.00 0.00 O ATOM 0 H SER A 34 -4.355 4.010 -5.955 1.00 0.00 H new ATOM 0 HA SER A 34 -4.700 5.720 -8.373 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.612 4.334 -8.591 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.589 3.265 -7.653 1.00 0.00 H new ATOM 0 HG SER A 34 -6.592 4.195 -5.713 1.00 0.00 H new ATOM 509 N GLY A 35 -5.009 7.401 -6.116 1.00 0.00 N ATOM 510 CA GLY A 35 -5.603 8.592 -5.443 1.00 0.00 C ATOM 511 C GLY A 35 -6.242 8.171 -4.117 1.00 0.00 C ATOM 512 O GLY A 35 -5.561 7.857 -3.161 1.00 0.00 O ATOM 0 H GLY A 35 -3.996 7.316 -6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.833 9.342 -5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.352 9.051 -6.089 1.00 0.00 H new ATOM 516 N GLY A 36 -7.546 8.164 -4.052 1.00 0.00 N ATOM 517 CA GLY A 36 -8.229 7.766 -2.788 1.00 0.00 C ATOM 518 C GLY A 36 -8.384 6.245 -2.749 1.00 0.00 C ATOM 519 O GLY A 36 -9.451 5.725 -2.493 1.00 0.00 O ATOM 0 H GLY A 36 -8.168 8.417 -4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.652 8.106 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.207 8.244 -2.725 1.00 0.00 H new ATOM 523 N GLY A 37 -7.324 5.529 -3.004 1.00 0.00 N ATOM 524 CA GLY A 37 -7.403 4.042 -2.985 1.00 0.00 C ATOM 525 C GLY A 37 -6.078 3.463 -3.481 1.00 0.00 C ATOM 526 O GLY A 37 -5.806 3.440 -4.664 1.00 0.00 O ATOM 0 H GLY A 37 -6.404 5.911 -3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.612 3.690 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.222 3.701 -3.618 1.00 0.00 H new ATOM 530 N MET A 38 -5.250 2.996 -2.588 1.00 0.00 N ATOM 531 CA MET A 38 -3.943 2.423 -3.014 1.00 0.00 C ATOM 532 C MET A 38 -4.099 0.937 -3.338 1.00 0.00 C ATOM 533 O MET A 38 -5.121 0.337 -3.067 1.00 0.00 O ATOM 534 CB MET A 38 -3.012 2.615 -1.817 1.00 0.00 C ATOM 535 CG MET A 38 -1.583 2.848 -2.314 1.00 0.00 C ATOM 536 SD MET A 38 -0.663 1.289 -2.271 1.00 0.00 S ATOM 537 CE MET A 38 0.908 1.934 -2.896 1.00 0.00 C ATOM 0 H MET A 38 -5.422 2.986 -1.583 1.00 0.00 H new ATOM 0 HA MET A 38 -3.555 2.906 -3.911 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.343 3.463 -1.218 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.045 1.737 -1.172 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.600 3.244 -3.329 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.087 3.592 -1.690 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.295 1.266 -3.665 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.751 2.925 -3.322 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.625 2.000 -2.078 1.00 0.00 H new ATOM 547 N TYR A 39 -3.097 0.341 -3.919 1.00 0.00 N ATOM 548 CA TYR A 39 -3.192 -1.104 -4.263 1.00 0.00 C ATOM 549 C TYR A 39 -1.848 -1.795 -4.027 1.00 0.00 C ATOM 550 O TYR A 39 -0.800 -1.207 -4.202 1.00 0.00 O ATOM 551 CB TYR A 39 -3.562 -1.125 -5.744 1.00 0.00 C ATOM 552 CG TYR A 39 -4.984 -0.649 -5.904 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.269 0.722 -5.903 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.018 -1.579 -6.045 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.591 1.160 -6.045 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.338 -1.142 -6.189 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.625 0.229 -6.188 1.00 0.00 C ATOM 558 OH TYR A 39 -8.929 0.661 -6.329 1.00 0.00 O ATOM 0 H TYR A 39 -2.217 0.791 -4.170 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.924 -1.632 -3.652 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.885 -0.485 -6.310 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.456 -2.133 -6.144 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.470 1.440 -5.793 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.797 -2.636 -6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.813 2.217 -6.044 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.136 -1.861 -6.301 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.522 -0.114 -6.418 1.00 0.00 H new ATOM 568 N CYS A 40 -1.874 -3.037 -3.630 1.00 0.00 N ATOM 569 CA CYS A 40 -0.594 -3.765 -3.380 1.00 0.00 C ATOM 570 C CYS A 40 -0.450 -4.936 -4.355 1.00 0.00 C ATOM 571 O CYS A 40 -1.422 -5.525 -4.781 1.00 0.00 O ATOM 572 CB CYS A 40 -0.698 -4.274 -1.941 1.00 0.00 C ATOM 573 SG CYS A 40 -0.610 -2.875 -0.795 1.00 0.00 S ATOM 0 H CYS A 40 -2.722 -3.580 -3.468 1.00 0.00 H new ATOM 0 HA CYS A 40 0.277 -3.125 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.635 -4.813 -1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.108 -4.978 -1.734 1.00 0.00 H new