USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 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= -0.162 X(o=-0.16,f=-0.0085) USER MOD Single : A 19 HIS : no HD1:sc= -6.08! C(o=-6.1!,f=-6.2!) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -1.05 F(o=-2.7,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 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 180:sc= -0.325 USER MOD Single : A 38 MET CE :methyl -135:sc= -2.81! (180deg=-5.89!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -4.810 -6.113 -5.170 1.00 0.00 N ATOM 14 CA VAL A 2 -5.693 -5.979 -3.977 1.00 0.00 C ATOM 15 C VAL A 2 -5.768 -4.513 -3.538 1.00 0.00 C ATOM 16 O VAL A 2 -5.467 -3.613 -4.296 1.00 0.00 O ATOM 17 CB VAL A 2 -5.034 -6.833 -2.892 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.061 -8.304 -3.311 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.584 -6.384 -2.702 1.00 0.00 C ATOM 0 HA VAL A 2 -6.714 -6.302 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.579 -6.713 -1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.591 -8.911 -2.537 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.094 -8.625 -3.447 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.517 -8.426 -4.248 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.113 -6.992 -1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.040 -6.504 -3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.564 -5.336 -2.402 1.00 0.00 H new ATOM 29 N ARG A 3 -6.175 -4.269 -2.322 1.00 0.00 N ATOM 30 CA ARG A 3 -6.285 -2.867 -1.835 1.00 0.00 C ATOM 31 C ARG A 3 -5.989 -2.804 -0.331 1.00 0.00 C ATOM 32 O ARG A 3 -6.687 -3.384 0.477 1.00 0.00 O ATOM 33 CB ARG A 3 -7.741 -2.494 -2.129 1.00 0.00 C ATOM 34 CG ARG A 3 -8.249 -1.444 -1.131 1.00 0.00 C ATOM 35 CD ARG A 3 -7.280 -0.260 -1.071 1.00 0.00 C ATOM 36 NE ARG A 3 -7.612 0.435 0.206 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.206 1.596 0.181 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.343 1.733 -0.446 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.665 2.619 0.783 1.00 0.00 N ATOM 0 H ARG A 3 -6.437 -4.984 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.578 -2.188 -2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.824 -2.106 -3.144 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.367 -3.385 -2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.239 -1.098 -1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.351 -1.891 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.243 -0.596 -1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.409 0.402 -1.927 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.375 0.003 1.099 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.766 0.933 -0.916 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.808 2.641 -0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.777 2.511 1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.130 3.527 0.763 1.00 0.00 H new ATOM 53 N ILE A 4 -4.959 -2.096 0.044 1.00 0.00 N ATOM 54 CA ILE A 4 -4.614 -1.984 1.489 1.00 0.00 C ATOM 55 C ILE A 4 -5.117 -0.646 2.042 1.00 0.00 C ATOM 56 O ILE A 4 -5.337 0.296 1.307 1.00 0.00 O ATOM 57 CB ILE A 4 -3.089 -2.053 1.538 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.639 -3.502 1.338 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.604 -1.554 2.897 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.145 -4.356 2.501 1.00 0.00 C ATOM 0 H ILE A 4 -4.341 -1.589 -0.589 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.072 -2.769 2.091 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.669 -1.429 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.025 -3.887 0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.552 -3.552 1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.516 -1.602 2.935 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.927 -0.523 3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.023 -2.180 3.685 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.825 -5.389 2.360 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.737 -3.974 3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.234 -4.315 2.536 1.00 0.00 H new ATOM 72 N GLY A 5 -5.311 -0.559 3.331 1.00 0.00 N ATOM 73 CA GLY A 5 -5.815 0.713 3.925 1.00 0.00 C ATOM 74 C GLY A 5 -4.671 1.718 4.100 1.00 0.00 C ATOM 75 O GLY A 5 -4.678 2.772 3.495 1.00 0.00 O ATOM 0 H GLY A 5 -5.142 -1.313 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.586 1.140 3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.279 0.511 4.890 1.00 0.00 H new ATOM 79 N PRO A 6 -3.727 1.367 4.935 1.00 0.00 N ATOM 80 CA PRO A 6 -2.573 2.262 5.199 1.00 0.00 C ATOM 81 C PRO A 6 -1.569 2.276 4.047 1.00 0.00 C ATOM 82 O PRO A 6 -0.458 2.733 4.203 1.00 0.00 O ATOM 83 CB PRO A 6 -1.937 1.680 6.448 1.00 0.00 C ATOM 84 CG PRO A 6 -2.344 0.238 6.465 1.00 0.00 C ATOM 85 CD PRO A 6 -3.646 0.123 5.706 1.00 0.00 C ATOM 0 HA PRO A 6 -2.890 3.299 5.314 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.852 1.782 6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.283 2.197 7.343 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.576 -0.382 6.004 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.465 -0.114 7.489 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.650 -0.750 5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.494 0.019 6.383 1.00 0.00 H new ATOM 93 N CYS A 7 -1.941 1.816 2.889 1.00 0.00 N ATOM 94 CA CYS A 7 -0.985 1.857 1.753 1.00 0.00 C ATOM 95 C CYS A 7 -1.247 3.144 0.981 1.00 0.00 C ATOM 96 O CYS A 7 -0.361 3.728 0.387 1.00 0.00 O ATOM 97 CB CYS A 7 -1.310 0.630 0.909 1.00 0.00 C ATOM 98 SG CYS A 7 -0.213 -0.747 1.350 1.00 0.00 S ATOM 0 H CYS A 7 -2.856 1.417 2.681 1.00 0.00 H new ATOM 0 HA CYS A 7 0.063 1.845 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.349 0.339 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.199 0.868 -0.149 1.00 0.00 H new ATOM 103 N ASP A 8 -2.464 3.614 1.036 1.00 0.00 N ATOM 104 CA ASP A 8 -2.806 4.893 0.365 1.00 0.00 C ATOM 105 C ASP A 8 -2.562 6.018 1.368 1.00 0.00 C ATOM 106 O ASP A 8 -2.290 7.148 1.012 1.00 0.00 O ATOM 107 CB ASP A 8 -4.292 4.787 0.017 1.00 0.00 C ATOM 108 CG ASP A 8 -4.679 5.929 -0.925 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.051 6.053 -1.964 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.598 6.659 -0.592 1.00 0.00 O ATOM 0 H ASP A 8 -3.238 3.161 1.521 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.216 5.090 -0.530 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.498 3.826 -0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.893 4.831 0.925 1.00 0.00 H new ATOM 115 N GLN A 9 -2.634 5.692 2.633 1.00 0.00 N ATOM 116 CA GLN A 9 -2.383 6.706 3.692 1.00 0.00 C ATOM 117 C GLN A 9 -0.875 6.884 3.856 1.00 0.00 C ATOM 118 O GLN A 9 -0.373 7.987 3.920 1.00 0.00 O ATOM 119 CB GLN A 9 -3.004 6.122 4.961 1.00 0.00 C ATOM 120 CG GLN A 9 -4.456 5.728 4.684 1.00 0.00 C ATOM 121 CD GLN A 9 -5.390 6.825 5.195 1.00 0.00 C ATOM 122 OE1 GLN A 9 -6.178 7.367 4.446 1.00 0.00 O ATOM 123 NE2 GLN A 9 -5.336 7.178 6.450 1.00 0.00 N ATOM 0 H GLN A 9 -2.858 4.758 2.977 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.808 7.682 3.459 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.436 5.251 5.289 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.962 6.853 5.769 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.605 5.578 3.615 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.687 4.782 5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.675 6.723 7.080 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.955 7.908 6.801 1.00 0.00 H new ATOM 132 N VAL A 10 -0.141 5.800 3.902 1.00 0.00 N ATOM 133 CA VAL A 10 1.341 5.925 4.037 1.00 0.00 C ATOM 134 C VAL A 10 1.977 5.966 2.639 1.00 0.00 C ATOM 135 O VAL A 10 3.170 5.807 2.477 1.00 0.00 O ATOM 136 CB VAL A 10 1.785 4.675 4.804 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.932 3.499 3.837 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.130 4.947 5.482 1.00 0.00 C ATOM 0 H VAL A 10 -0.499 4.846 3.853 1.00 0.00 H new ATOM 0 HA VAL A 10 1.642 6.834 4.558 1.00 0.00 H new ATOM 0 HB VAL A 10 1.037 4.430 5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.248 2.613 4.387 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.975 3.304 3.353 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.678 3.741 3.080 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.448 4.059 6.028 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.875 5.194 4.726 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.026 5.782 6.175 1.00 0.00 H new ATOM 148 N CYS A 11 1.173 6.177 1.635 1.00 0.00 N ATOM 149 CA CYS A 11 1.692 6.230 0.238 1.00 0.00 C ATOM 150 C CYS A 11 2.642 7.421 0.049 1.00 0.00 C ATOM 151 O CYS A 11 3.687 7.283 -0.559 1.00 0.00 O ATOM 152 CB CYS A 11 0.444 6.410 -0.629 1.00 0.00 C ATOM 153 SG CYS A 11 0.686 5.608 -2.234 1.00 0.00 S ATOM 0 H CYS A 11 0.166 6.317 1.723 1.00 0.00 H new ATOM 0 HA CYS A 11 2.260 5.336 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.423 5.982 -0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.239 7.471 -0.770 1.00 0.00 H new ATOM 158 N PRO A 12 2.249 8.559 0.564 1.00 0.00 N ATOM 159 CA PRO A 12 3.084 9.776 0.427 1.00 0.00 C ATOM 160 C PRO A 12 4.269 9.741 1.398 1.00 0.00 C ATOM 161 O PRO A 12 5.017 10.692 1.509 1.00 0.00 O ATOM 162 CB PRO A 12 2.126 10.909 0.779 1.00 0.00 C ATOM 163 CG PRO A 12 1.077 10.288 1.649 1.00 0.00 C ATOM 164 CD PRO A 12 1.010 8.819 1.310 1.00 0.00 C ATOM 0 HA PRO A 12 3.519 9.881 -0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.644 11.713 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.685 11.344 -0.118 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.322 10.427 2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.111 10.764 1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.952 8.206 2.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.129 8.589 0.710 1.00 0.00 H new ATOM 172 N ARG A 13 4.451 8.655 2.098 1.00 0.00 N ATOM 173 CA ARG A 13 5.594 8.571 3.053 1.00 0.00 C ATOM 174 C ARG A 13 6.859 8.111 2.323 1.00 0.00 C ATOM 175 O ARG A 13 6.849 7.878 1.132 1.00 0.00 O ATOM 176 CB ARG A 13 5.167 7.538 4.096 1.00 0.00 C ATOM 177 CG ARG A 13 4.177 8.176 5.072 1.00 0.00 C ATOM 178 CD ARG A 13 4.930 8.693 6.299 1.00 0.00 C ATOM 179 NE ARG A 13 4.261 8.048 7.462 1.00 0.00 N ATOM 180 CZ ARG A 13 4.711 8.253 8.670 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.818 9.470 9.128 1.00 0.00 N ATOM 182 NH2 ARG A 13 5.053 7.241 9.419 1.00 0.00 N ATOM 0 H ARG A 13 3.861 7.825 2.051 1.00 0.00 H new ATOM 0 HA ARG A 13 5.824 9.534 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.708 6.679 3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.039 7.169 4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.647 8.995 4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.426 7.446 5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.986 8.428 6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.877 9.780 6.366 1.00 0.00 H new ATOM 0 HE ARG A 13 3.451 7.446 7.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.550 10.261 8.542 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.170 9.631 10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.969 6.290 9.061 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.405 7.401 10.363 1.00 0.00 H new ATOM 196 N ILE A 14 7.950 7.983 3.030 1.00 0.00 N ATOM 197 CA ILE A 14 9.217 7.544 2.372 1.00 0.00 C ATOM 198 C ILE A 14 9.010 6.226 1.623 1.00 0.00 C ATOM 199 O ILE A 14 7.896 5.805 1.375 1.00 0.00 O ATOM 200 CB ILE A 14 10.221 7.356 3.510 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.646 6.396 4.554 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.508 8.707 4.163 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.614 6.287 5.734 1.00 0.00 C ATOM 0 H ILE A 14 8.020 8.163 4.032 1.00 0.00 H new ATOM 0 HA ILE A 14 9.562 8.273 1.638 1.00 0.00 H new ATOM 0 HB ILE A 14 11.146 6.940 3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.676 6.754 4.898 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.484 5.414 4.110 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.224 8.574 4.974 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.923 9.389 3.421 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.582 9.123 4.560 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.205 5.603 6.478 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.574 5.909 5.383 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.753 7.271 6.183 1.00 0.00 H new ATOM 215 N VAL A 15 10.081 5.579 1.254 1.00 0.00 N ATOM 216 CA VAL A 15 9.967 4.290 0.510 1.00 0.00 C ATOM 217 C VAL A 15 9.640 3.118 1.449 1.00 0.00 C ATOM 218 O VAL A 15 8.775 2.320 1.144 1.00 0.00 O ATOM 219 CB VAL A 15 11.334 4.081 -0.135 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.430 2.648 -0.660 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.504 5.063 -1.295 1.00 0.00 C ATOM 0 H VAL A 15 11.036 5.888 1.436 1.00 0.00 H new ATOM 0 HA VAL A 15 9.159 4.328 -0.221 1.00 0.00 H new ATOM 0 HB VAL A 15 12.118 4.253 0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.405 2.494 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.306 1.949 0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.648 2.478 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.480 4.915 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.722 4.891 -2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.431 6.084 -0.921 1.00 0.00 H new ATOM 231 N PRO A 16 10.343 3.031 2.553 1.00 0.00 N ATOM 232 CA PRO A 16 10.102 1.919 3.503 1.00 0.00 C ATOM 233 C PRO A 16 8.735 2.078 4.168 1.00 0.00 C ATOM 234 O PRO A 16 8.239 1.180 4.819 1.00 0.00 O ATOM 235 CB PRO A 16 11.240 2.047 4.513 1.00 0.00 C ATOM 236 CG PRO A 16 11.656 3.479 4.440 1.00 0.00 C ATOM 237 CD PRO A 16 11.400 3.937 3.027 1.00 0.00 C ATOM 0 HA PRO A 16 10.088 0.939 3.027 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.909 1.782 5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.067 1.382 4.264 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.090 4.082 5.150 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.710 3.589 4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.079 4.978 2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.297 3.862 2.413 1.00 0.00 H new ATOM 245 N GLU A 17 8.114 3.210 3.991 1.00 0.00 N ATOM 246 CA GLU A 17 6.770 3.422 4.592 1.00 0.00 C ATOM 247 C GLU A 17 5.704 2.841 3.660 1.00 0.00 C ATOM 248 O GLU A 17 4.605 2.527 4.071 1.00 0.00 O ATOM 249 CB GLU A 17 6.620 4.938 4.706 1.00 0.00 C ATOM 250 CG GLU A 17 6.376 5.318 6.169 1.00 0.00 C ATOM 251 CD GLU A 17 7.674 5.840 6.785 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.471 5.026 7.218 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.850 7.048 6.813 1.00 0.00 O ATOM 0 H GLU A 17 8.480 3.997 3.456 1.00 0.00 H new ATOM 0 HA GLU A 17 6.658 2.936 5.561 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.518 5.432 4.336 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.790 5.280 4.087 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.599 6.080 6.233 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.020 4.452 6.726 1.00 0.00 H new ATOM 260 N ARG A 18 6.031 2.692 2.403 1.00 0.00 N ATOM 261 CA ARG A 18 5.050 2.125 1.434 1.00 0.00 C ATOM 262 C ARG A 18 5.290 0.622 1.269 1.00 0.00 C ATOM 263 O ARG A 18 4.379 -0.175 1.359 1.00 0.00 O ATOM 264 CB ARG A 18 5.321 2.859 0.120 1.00 0.00 C ATOM 265 CG ARG A 18 4.115 3.730 -0.237 1.00 0.00 C ATOM 266 CD ARG A 18 4.449 4.585 -1.461 1.00 0.00 C ATOM 267 NE ARG A 18 5.594 5.435 -1.034 1.00 0.00 N ATOM 268 CZ ARG A 18 6.289 6.088 -1.924 1.00 0.00 C ATOM 269 NH1 ARG A 18 6.842 5.449 -2.918 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.432 7.382 -1.819 1.00 0.00 N ATOM 0 H ARG A 18 6.937 2.939 2.006 1.00 0.00 H new ATOM 0 HA ARG A 18 4.019 2.251 1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.214 3.477 0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.513 2.141 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.248 3.103 -0.444 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.852 4.369 0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.716 3.964 -2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.596 5.193 -1.763 1.00 0.00 H new ATOM 0 HE ARG A 18 5.835 5.507 -0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.731 4.438 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.385 5.960 -3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.000 7.881 -1.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.975 7.893 -2.515 1.00 0.00 H new ATOM 284 N HIS A 19 6.513 0.229 1.032 1.00 0.00 N ATOM 285 CA HIS A 19 6.806 -1.224 0.871 1.00 0.00 C ATOM 286 C HIS A 19 6.341 -1.989 2.112 1.00 0.00 C ATOM 287 O HIS A 19 6.157 -3.189 2.082 1.00 0.00 O ATOM 288 CB HIS A 19 8.326 -1.309 0.725 1.00 0.00 C ATOM 289 CG HIS A 19 8.675 -1.722 -0.677 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.202 -2.896 -1.241 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.451 -1.129 -1.642 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.693 -2.972 -2.491 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.461 -1.921 -2.786 1.00 0.00 N ATOM 0 H HIS A 19 7.318 0.849 0.943 1.00 0.00 H new ATOM 0 HA HIS A 19 6.293 -1.660 0.014 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.778 -0.344 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.730 -2.027 1.438 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.974 -0.191 -1.530 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.490 -3.785 -3.173 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.950 -1.738 -3.662 1.00 0.00 H new ATOM 301 N GLU A 20 6.153 -1.299 3.205 1.00 0.00 N ATOM 302 CA GLU A 20 5.699 -1.982 4.451 1.00 0.00 C ATOM 303 C GLU A 20 4.181 -1.854 4.601 1.00 0.00 C ATOM 304 O GLU A 20 3.546 -2.639 5.279 1.00 0.00 O ATOM 305 CB GLU A 20 6.413 -1.248 5.586 1.00 0.00 C ATOM 306 CG GLU A 20 6.022 -1.874 6.926 1.00 0.00 C ATOM 307 CD GLU A 20 6.822 -1.217 8.052 1.00 0.00 C ATOM 308 OE1 GLU A 20 6.869 0.001 8.085 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.372 -1.944 8.862 1.00 0.00 O ATOM 0 H GLU A 20 6.294 -0.292 3.289 1.00 0.00 H new ATOM 0 HA GLU A 20 5.929 -3.048 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.493 -1.305 5.447 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.146 -0.191 5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.954 -1.745 7.102 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.214 -2.947 6.908 1.00 0.00 H new ATOM 316 N CYS A 21 3.593 -0.873 3.974 1.00 0.00 N ATOM 317 CA CYS A 21 2.117 -0.696 4.083 1.00 0.00 C ATOM 318 C CYS A 21 1.403 -1.951 3.571 1.00 0.00 C ATOM 319 O CYS A 21 0.388 -2.362 4.100 1.00 0.00 O ATOM 320 CB CYS A 21 1.800 0.531 3.212 1.00 0.00 C ATOM 321 SG CYS A 21 1.638 0.058 1.467 1.00 0.00 S ATOM 0 H CYS A 21 4.071 -0.186 3.391 1.00 0.00 H new ATOM 0 HA CYS A 21 1.782 -0.548 5.110 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.876 0.997 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.591 1.274 3.320 1.00 0.00 H new ATOM 326 N CYS A 22 1.932 -2.562 2.548 1.00 0.00 N ATOM 327 CA CYS A 22 1.294 -3.791 1.997 1.00 0.00 C ATOM 328 C CYS A 22 1.689 -5.012 2.834 1.00 0.00 C ATOM 329 O CYS A 22 0.867 -5.845 3.160 1.00 0.00 O ATOM 330 CB CYS A 22 1.844 -3.917 0.576 1.00 0.00 C ATOM 331 SG CYS A 22 0.603 -3.330 -0.604 1.00 0.00 S ATOM 0 H CYS A 22 2.781 -2.263 2.068 1.00 0.00 H new ATOM 0 HA CYS A 22 0.206 -3.734 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.760 -3.335 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.101 -4.955 0.364 1.00 0.00 H new ATOM 336 N ARG A 23 2.941 -5.124 3.182 1.00 0.00 N ATOM 337 CA ARG A 23 3.389 -6.290 3.997 1.00 0.00 C ATOM 338 C ARG A 23 2.793 -6.214 5.405 1.00 0.00 C ATOM 339 O ARG A 23 2.819 -7.170 6.153 1.00 0.00 O ATOM 340 CB ARG A 23 4.912 -6.172 4.052 1.00 0.00 C ATOM 341 CG ARG A 23 5.509 -6.630 2.720 1.00 0.00 C ATOM 342 CD ARG A 23 6.617 -7.654 2.981 1.00 0.00 C ATOM 343 NE ARG A 23 6.550 -8.595 1.829 1.00 0.00 N ATOM 344 CZ ARG A 23 7.001 -9.814 1.954 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.270 -10.060 1.780 1.00 0.00 N ATOM 346 NH2 ARG A 23 6.182 -10.785 2.253 1.00 0.00 N ATOM 0 H ARG A 23 3.674 -4.459 2.937 1.00 0.00 H new ATOM 0 HA ARG A 23 3.068 -7.240 3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.200 -5.141 4.256 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.305 -6.780 4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.733 -7.070 2.094 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.910 -5.775 2.176 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.593 -7.173 3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.459 -8.174 3.926 1.00 0.00 H new ATOM 0 HE ARG A 23 6.152 -8.287 0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.909 -9.300 1.546 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.623 -11.012 1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.190 -10.592 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.534 -11.737 2.351 1.00 0.00 H new ATOM 360 N ALA A 24 2.257 -5.082 5.773 1.00 0.00 N ATOM 361 CA ALA A 24 1.663 -4.947 7.135 1.00 0.00 C ATOM 362 C ALA A 24 0.249 -5.535 7.157 1.00 0.00 C ATOM 363 O ALA A 24 -0.314 -5.783 8.204 1.00 0.00 O ATOM 364 CB ALA A 24 1.622 -3.442 7.402 1.00 0.00 C ATOM 0 H ALA A 24 2.204 -4.246 5.191 1.00 0.00 H new ATOM 0 HA ALA A 24 2.240 -5.480 7.891 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.196 -3.259 8.389 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.634 -3.038 7.363 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.007 -2.955 6.645 1.00 0.00 H new ATOM 370 N HIS A 25 -0.328 -5.760 6.008 1.00 0.00 N ATOM 371 CA HIS A 25 -1.704 -6.333 5.964 1.00 0.00 C ATOM 372 C HIS A 25 -1.666 -7.762 5.415 1.00 0.00 C ATOM 373 O HIS A 25 -2.654 -8.468 5.430 1.00 0.00 O ATOM 374 CB HIS A 25 -2.481 -5.418 5.018 1.00 0.00 C ATOM 375 CG HIS A 25 -3.172 -4.343 5.811 1.00 0.00 C ATOM 376 ND1 HIS A 25 -4.491 -3.976 5.906 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -2.477 -3.481 6.645 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -4.617 -2.904 6.783 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -3.375 -2.646 7.201 1.00 0.00 N flip ATOM 0 H HIS A 25 0.093 -5.572 5.098 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.162 -6.385 6.952 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.803 -4.969 4.291 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.214 -5.997 4.456 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.262 -4.422 5.409 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.411 -3.479 6.817 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.524 -2.391 7.065 1.00 0.00 H new ATOM 387 N GLY A 26 -0.533 -8.191 4.930 1.00 0.00 N ATOM 388 CA GLY A 26 -0.435 -9.573 4.382 1.00 0.00 C ATOM 389 C GLY A 26 -0.548 -9.528 2.856 1.00 0.00 C ATOM 390 O GLY A 26 -1.290 -10.280 2.257 1.00 0.00 O ATOM 0 H GLY A 26 0.328 -7.645 4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.513 -10.025 4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.226 -10.197 4.797 1.00 0.00 H new ATOM 394 N ARG A 27 0.183 -8.651 2.223 1.00 0.00 N ATOM 395 CA ARG A 27 0.116 -8.560 0.736 1.00 0.00 C ATOM 396 C ARG A 27 1.457 -8.972 0.121 1.00 0.00 C ATOM 397 O ARG A 27 2.290 -9.572 0.771 1.00 0.00 O ATOM 398 CB ARG A 27 -0.179 -7.089 0.441 1.00 0.00 C ATOM 399 CG ARG A 27 -1.676 -6.911 0.172 1.00 0.00 C ATOM 400 CD ARG A 27 -2.481 -7.585 1.284 1.00 0.00 C ATOM 401 NE ARG A 27 -3.907 -7.380 0.906 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.851 -8.017 1.544 1.00 0.00 C ATOM 403 NH1 ARG A 27 -4.853 -9.322 1.574 1.00 0.00 N ATOM 404 NH2 ARG A 27 -5.793 -7.349 2.152 1.00 0.00 N ATOM 0 H ARG A 27 0.823 -7.994 2.670 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.643 -9.220 0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.126 -6.470 1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.398 -6.758 -0.422 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.923 -5.851 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.936 -7.345 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.241 -8.646 1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.262 -7.140 2.255 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.146 -6.741 0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.117 -9.844 1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.591 -9.820 2.073 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.792 -6.329 2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.531 -7.847 2.651 1.00 0.00 H new ATOM 418 N SER A 28 1.670 -8.657 -1.127 1.00 0.00 N ATOM 419 CA SER A 28 2.957 -9.032 -1.780 1.00 0.00 C ATOM 420 C SER A 28 3.887 -7.818 -1.854 1.00 0.00 C ATOM 421 O SER A 28 4.837 -7.705 -1.106 1.00 0.00 O ATOM 422 CB SER A 28 2.567 -9.499 -3.182 1.00 0.00 C ATOM 423 OG SER A 28 3.004 -10.840 -3.368 1.00 0.00 O ATOM 0 H SER A 28 1.010 -8.157 -1.722 1.00 0.00 H new ATOM 0 HA SER A 28 3.492 -9.805 -1.228 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.487 -9.435 -3.312 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.018 -8.850 -3.933 1.00 0.00 H new ATOM 0 HG SER A 28 2.754 -11.144 -4.266 1.00 0.00 H new ATOM 429 N GLY A 29 3.621 -6.907 -2.751 1.00 0.00 N ATOM 430 CA GLY A 29 4.492 -5.702 -2.869 1.00 0.00 C ATOM 431 C GLY A 29 3.653 -4.502 -3.310 1.00 0.00 C ATOM 432 O GLY A 29 2.793 -4.613 -4.162 1.00 0.00 O ATOM 0 H GLY A 29 2.840 -6.945 -3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.970 -5.492 -1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.288 -5.886 -3.590 1.00 0.00 H new ATOM 436 N TYR A 30 3.895 -3.354 -2.738 1.00 0.00 N ATOM 437 CA TYR A 30 3.110 -2.145 -3.124 1.00 0.00 C ATOM 438 C TYR A 30 3.014 -2.037 -4.651 1.00 0.00 C ATOM 439 O TYR A 30 4.008 -2.079 -5.348 1.00 0.00 O ATOM 440 CB TYR A 30 3.894 -0.964 -2.544 1.00 0.00 C ATOM 441 CG TYR A 30 5.102 -0.676 -3.406 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.085 -1.658 -3.590 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.238 0.574 -4.024 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.202 -1.389 -4.391 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.355 0.842 -4.824 1.00 0.00 C ATOM 446 CZ TYR A 30 7.337 -0.139 -5.008 1.00 0.00 C ATOM 447 OH TYR A 30 8.439 0.126 -5.795 1.00 0.00 O ATOM 0 H TYR A 30 4.603 -3.200 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 30 2.087 -2.178 -2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.255 -0.082 -2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.209 -1.190 -1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.981 -2.622 -3.114 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.481 1.331 -3.883 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.959 -2.146 -4.533 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.459 1.806 -5.300 1.00 0.00 H new ATOM 0 HH TYR A 30 8.377 1.038 -6.148 1.00 0.00 H new ATOM 457 N ALA A 31 1.827 -1.896 -5.173 1.00 0.00 N ATOM 458 CA ALA A 31 1.672 -1.783 -6.653 1.00 0.00 C ATOM 459 C ALA A 31 1.590 -0.319 -7.067 1.00 0.00 C ATOM 460 O ALA A 31 2.375 0.164 -7.858 1.00 0.00 O ATOM 461 CB ALA A 31 0.346 -2.470 -6.977 1.00 0.00 C ATOM 0 H ALA A 31 0.958 -1.854 -4.641 1.00 0.00 H new ATOM 0 HA ALA A 31 2.516 -2.232 -7.177 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.166 -2.425 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.389 -3.512 -6.659 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.464 -1.964 -6.452 1.00 0.00 H new ATOM 467 N TYR A 32 0.622 0.383 -6.554 1.00 0.00 N ATOM 468 CA TYR A 32 0.456 1.810 -6.933 1.00 0.00 C ATOM 469 C TYR A 32 -0.718 2.421 -6.164 1.00 0.00 C ATOM 470 O TYR A 32 -1.575 1.720 -5.663 1.00 0.00 O ATOM 471 CB TYR A 32 0.150 1.774 -8.434 1.00 0.00 C ATOM 472 CG TYR A 32 -0.790 0.624 -8.733 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.172 0.797 -8.591 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.280 -0.615 -9.149 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.045 -0.263 -8.865 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.154 -1.673 -9.424 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.535 -1.498 -9.283 1.00 0.00 C ATOM 478 OH TYR A 32 -3.396 -2.542 -9.554 1.00 0.00 O ATOM 0 H TYR A 32 -0.063 0.029 -5.887 1.00 0.00 H new ATOM 0 HA TYR A 32 1.336 2.412 -6.704 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.301 2.716 -8.746 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.074 1.659 -9.001 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.566 1.750 -8.269 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.786 -0.752 -9.257 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.111 -0.128 -8.754 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.762 -2.626 -9.746 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.880 -3.327 -9.833 1.00 0.00 H new ATOM 488 N CYS A 33 -0.768 3.719 -6.070 1.00 0.00 N ATOM 489 CA CYS A 33 -1.894 4.366 -5.339 1.00 0.00 C ATOM 490 C CYS A 33 -2.931 4.884 -6.337 1.00 0.00 C ATOM 491 O CYS A 33 -2.668 5.783 -7.111 1.00 0.00 O ATOM 492 CB CYS A 33 -1.255 5.520 -4.567 1.00 0.00 C ATOM 493 SG CYS A 33 -1.183 5.096 -2.808 1.00 0.00 S ATOM 0 H CYS A 33 -0.080 4.360 -6.466 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.412 3.677 -4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.252 5.716 -4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.834 6.433 -4.710 1.00 0.00 H new ATOM 498 N SER A 34 -4.105 4.317 -6.332 1.00 0.00 N ATOM 499 CA SER A 34 -5.157 4.770 -7.288 1.00 0.00 C ATOM 500 C SER A 34 -6.505 4.904 -6.576 1.00 0.00 C ATOM 501 O SER A 34 -6.646 4.557 -5.421 1.00 0.00 O ATOM 502 CB SER A 34 -5.220 3.673 -8.350 1.00 0.00 C ATOM 503 OG SER A 34 -6.436 3.793 -9.077 1.00 0.00 O ATOM 0 H SER A 34 -4.383 3.560 -5.708 1.00 0.00 H new ATOM 0 HA SER A 34 -4.930 5.746 -7.718 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.369 3.756 -9.026 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.159 2.692 -7.880 1.00 0.00 H new ATOM 0 HG SER A 34 -6.479 3.092 -9.760 1.00 0.00 H new ATOM 509 N GLY A 35 -7.497 5.407 -7.259 1.00 0.00 N ATOM 510 CA GLY A 35 -8.836 5.565 -6.625 1.00 0.00 C ATOM 511 C GLY A 35 -8.672 6.206 -5.247 1.00 0.00 C ATOM 512 O GLY A 35 -7.782 7.003 -5.023 1.00 0.00 O ATOM 0 H GLY A 35 -7.438 5.715 -8.229 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.477 6.184 -7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.323 4.594 -6.531 1.00 0.00 H new ATOM 516 N GLY A 36 -9.523 5.865 -4.318 1.00 0.00 N ATOM 517 CA GLY A 36 -9.414 6.456 -2.955 1.00 0.00 C ATOM 518 C GLY A 36 -8.638 5.503 -2.045 1.00 0.00 C ATOM 519 O GLY A 36 -8.966 5.332 -0.888 1.00 0.00 O ATOM 0 H GLY A 36 -10.289 5.203 -4.444 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.908 7.420 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.408 6.638 -2.546 1.00 0.00 H new ATOM 523 N GLY A 37 -7.612 4.879 -2.557 1.00 0.00 N ATOM 524 CA GLY A 37 -6.822 3.938 -1.716 1.00 0.00 C ATOM 525 C GLY A 37 -5.608 3.442 -2.502 1.00 0.00 C ATOM 526 O GLY A 37 -5.241 4.000 -3.516 1.00 0.00 O ATOM 0 H GLY A 37 -7.288 4.980 -3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.497 4.436 -0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.443 3.094 -1.416 1.00 0.00 H new ATOM 530 N MET A 38 -4.981 2.395 -2.040 1.00 0.00 N ATOM 531 CA MET A 38 -3.789 1.861 -2.758 1.00 0.00 C ATOM 532 C MET A 38 -4.105 0.489 -3.357 1.00 0.00 C ATOM 533 O MET A 38 -5.183 -0.043 -3.180 1.00 0.00 O ATOM 534 CB MET A 38 -2.704 1.741 -1.689 1.00 0.00 C ATOM 535 CG MET A 38 -1.358 2.166 -2.278 1.00 0.00 C ATOM 536 SD MET A 38 -0.309 0.709 -2.499 1.00 0.00 S ATOM 537 CE MET A 38 0.941 1.487 -3.550 1.00 0.00 C ATOM 0 H MET A 38 -5.243 1.886 -1.196 1.00 0.00 H new ATOM 0 HA MET A 38 -3.480 2.504 -3.582 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.952 2.367 -0.832 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.647 0.714 -1.327 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.509 2.667 -3.234 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.870 2.882 -1.617 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.172 0.829 -4.388 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.559 2.436 -3.928 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.845 1.666 -2.968 1.00 0.00 H new ATOM 547 N TYR A 39 -3.174 -0.088 -4.063 1.00 0.00 N ATOM 548 CA TYR A 39 -3.422 -1.427 -4.671 1.00 0.00 C ATOM 549 C TYR A 39 -2.146 -2.269 -4.629 1.00 0.00 C ATOM 550 O TYR A 39 -1.067 -1.795 -4.922 1.00 0.00 O ATOM 551 CB TYR A 39 -3.834 -1.137 -6.114 1.00 0.00 C ATOM 552 CG TYR A 39 -5.259 -0.643 -6.133 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.314 -1.556 -6.236 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.527 0.729 -6.044 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.637 -1.101 -6.250 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.850 1.185 -6.056 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.906 0.270 -6.160 1.00 0.00 C ATOM 558 OH TYR A 39 -9.210 0.720 -6.173 1.00 0.00 O ATOM 0 H TYR A 39 -2.252 0.308 -4.246 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.188 -1.990 -4.138 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.172 -0.390 -6.551 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.741 -2.038 -6.720 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.107 -2.614 -6.305 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.713 1.435 -5.966 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.450 -1.807 -6.330 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.057 2.243 -5.985 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.220 1.697 -6.101 1.00 0.00 H new ATOM 568 N CYS A 40 -2.260 -3.516 -4.262 1.00 0.00 N ATOM 569 CA CYS A 40 -1.048 -4.385 -4.196 1.00 0.00 C ATOM 570 C CYS A 40 -1.211 -5.607 -5.107 1.00 0.00 C ATOM 571 O CYS A 40 -2.086 -6.427 -4.914 1.00 0.00 O ATOM 572 CB CYS A 40 -0.949 -4.816 -2.733 1.00 0.00 C ATOM 573 SG CYS A 40 0.755 -4.611 -2.158 1.00 0.00 S ATOM 0 H CYS A 40 -3.136 -3.971 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.152 -3.863 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.625 -4.220 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.257 -5.856 -2.627 1.00 0.00 H new