USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 263 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 5 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.2 USER MOD Single : A 12 GLN :FLIP amide:sc= -0.425 F(o=-1.2,f=-0.42) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.137 (180deg=-0.568) USER MOD Single : A 20 THR OG1 : rot -140:sc= -0.929 USER MOD Single : A 21 THR OG1 : rot 42:sc= -1.21 USER MOD Single : A 25 THR OG1 : rot -84:sc= -0.551 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 23:sc= 0.134 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.21 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.162 8.029 -5.103 1.00 0.00 N ATOM 43 CA CYS A 4 10.868 8.449 -5.628 1.00 0.00 C ATOM 44 C CYS A 4 9.789 7.420 -5.305 1.00 0.00 C ATOM 45 O CYS A 4 9.449 6.580 -6.137 1.00 0.00 O ATOM 46 CB CYS A 4 10.951 8.659 -7.141 1.00 0.00 C ATOM 47 SG CYS A 4 11.824 7.329 -8.030 1.00 0.00 S ATOM 0 HA CYS A 4 10.600 9.392 -5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.941 8.746 -7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.455 9.605 -7.339 1.00 0.00 H new ATOM 52 N THR A 5 9.255 7.493 -4.090 1.00 0.00 N ATOM 53 CA THR A 5 8.214 6.568 -3.656 1.00 0.00 C ATOM 54 C THR A 5 8.716 5.128 -3.693 1.00 0.00 C ATOM 55 O THR A 5 8.895 4.550 -4.765 1.00 0.00 O ATOM 56 CB THR A 5 6.975 6.711 -4.540 1.00 0.00 C ATOM 57 OG1 THR A 5 6.941 7.987 -5.154 1.00 0.00 O ATOM 58 CG2 THR A 5 5.676 6.531 -3.783 1.00 0.00 C ATOM 0 H THR A 5 9.526 8.183 -3.389 1.00 0.00 H new ATOM 0 HA THR A 5 7.949 6.815 -2.628 1.00 0.00 H new ATOM 0 HB THR A 5 7.057 5.918 -5.283 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.142 8.058 -5.717 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.836 6.645 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.649 5.536 -3.338 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.606 7.282 -2.996 1.00 0.00 H new ATOM 66 N THR A 6 8.943 4.555 -2.515 1.00 0.00 N ATOM 67 CA THR A 6 9.424 3.183 -2.413 1.00 0.00 C ATOM 68 C THR A 6 8.946 2.533 -1.119 1.00 0.00 C ATOM 69 O THR A 6 8.747 3.209 -0.109 1.00 0.00 O ATOM 70 CB THR A 6 10.952 3.150 -2.478 1.00 0.00 C ATOM 71 OG1 THR A 6 11.450 4.296 -3.146 1.00 0.00 O ATOM 72 CG2 THR A 6 11.495 1.931 -3.192 1.00 0.00 C ATOM 0 H THR A 6 8.801 5.020 -1.618 1.00 0.00 H new ATOM 0 HA THR A 6 9.018 2.620 -3.253 1.00 0.00 H new ATOM 0 HB THR A 6 11.284 3.121 -1.440 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.429 4.258 -3.176 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.584 1.970 -3.202 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.169 1.030 -2.672 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.123 1.914 -4.216 1.00 0.00 H new ATOM 80 N GLY A 7 8.761 1.217 -1.156 1.00 0.00 N ATOM 81 CA GLY A 7 8.307 0.499 0.020 1.00 0.00 C ATOM 82 C GLY A 7 7.424 -0.685 -0.327 1.00 0.00 C ATOM 83 O GLY A 7 7.572 -1.279 -1.395 1.00 0.00 O ATOM 0 H GLY A 7 8.917 0.636 -1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.171 0.150 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.757 1.181 0.668 1.00 0.00 H new ATOM 87 N PRO A 8 6.487 -1.055 0.562 1.00 0.00 N ATOM 88 CA PRO A 8 5.579 -2.183 0.331 1.00 0.00 C ATOM 89 C PRO A 8 4.540 -1.880 -0.743 1.00 0.00 C ATOM 90 O PRO A 8 4.286 -2.701 -1.624 1.00 0.00 O ATOM 91 CB PRO A 8 4.904 -2.378 1.689 1.00 0.00 C ATOM 92 CG PRO A 8 4.961 -1.038 2.336 1.00 0.00 C ATOM 93 CD PRO A 8 6.240 -0.403 1.863 1.00 0.00 C ATOM 0 HA PRO A 8 6.108 -3.066 -0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.875 -2.719 1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.424 -3.128 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.098 -0.433 2.057 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.949 -1.128 3.422 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.137 0.677 1.758 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.058 -0.579 2.562 1.00 0.00 H new ATOM 101 N CYS A 9 3.940 -0.696 -0.662 1.00 0.00 N ATOM 102 CA CYS A 9 2.927 -0.286 -1.627 1.00 0.00 C ATOM 103 C CYS A 9 3.516 0.665 -2.665 1.00 0.00 C ATOM 104 O CYS A 9 2.874 1.634 -3.070 1.00 0.00 O ATOM 105 CB CYS A 9 1.753 0.385 -0.911 1.00 0.00 C ATOM 106 SG CYS A 9 0.122 -0.028 -1.610 1.00 0.00 S ATOM 0 H CYS A 9 4.138 -0.005 0.061 1.00 0.00 H new ATOM 0 HA CYS A 9 2.569 -1.178 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.770 0.097 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.889 1.466 -0.947 1.00 0.00 H new ATOM 111 N CYS A 10 4.743 0.382 -3.090 1.00 0.00 N ATOM 112 CA CYS A 10 5.419 1.212 -4.081 1.00 0.00 C ATOM 113 C CYS A 10 5.945 0.364 -5.234 1.00 0.00 C ATOM 114 O CYS A 10 5.798 -0.859 -5.237 1.00 0.00 O ATOM 115 CB CYS A 10 6.571 1.981 -3.432 1.00 0.00 C ATOM 116 SG CYS A 10 6.039 3.228 -2.214 1.00 0.00 S ATOM 0 H CYS A 10 5.289 -0.415 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 10 4.694 1.923 -4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.237 1.271 -2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.150 2.475 -4.213 1.00 0.00 H new ATOM 121 N ARG A 11 6.560 1.021 -6.212 1.00 0.00 N ATOM 122 CA ARG A 11 7.109 0.329 -7.372 1.00 0.00 C ATOM 123 C ARG A 11 8.315 1.078 -7.930 1.00 0.00 C ATOM 124 O ARG A 11 8.845 1.985 -7.289 1.00 0.00 O ATOM 125 CB ARG A 11 6.039 0.177 -8.455 1.00 0.00 C ATOM 126 CG ARG A 11 6.086 -1.162 -9.173 1.00 0.00 C ATOM 127 CD ARG A 11 5.716 -1.021 -10.641 1.00 0.00 C ATOM 128 NE ARG A 11 5.957 -2.253 -11.387 1.00 0.00 N ATOM 129 CZ ARG A 11 5.494 -2.479 -12.615 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.767 -1.559 -13.237 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.760 -3.627 -13.222 1.00 0.00 N ATOM 0 H ARG A 11 6.691 2.033 -6.224 1.00 0.00 H new ATOM 0 HA ARG A 11 7.435 -0.661 -7.054 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.055 0.303 -8.002 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.158 0.976 -9.186 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.086 -1.587 -9.088 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.402 -1.859 -8.690 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.665 -0.746 -10.725 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.294 -0.210 -11.084 1.00 0.00 H new ATOM 0 HE ARG A 11 6.513 -2.983 -10.941 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.560 -0.674 -12.774 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.415 -1.737 -14.178 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.319 -4.337 -12.748 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.406 -3.801 -14.163 1.00 0.00 H new ATOM 145 N GLN A 12 8.743 0.693 -9.128 1.00 0.00 N ATOM 146 CA GLN A 12 9.887 1.330 -9.772 1.00 0.00 C ATOM 147 C GLN A 12 9.611 2.807 -10.034 1.00 0.00 C ATOM 148 O GLN A 12 9.201 3.187 -11.131 1.00 0.00 O ATOM 149 CB GLN A 12 10.220 0.620 -11.085 1.00 0.00 C ATOM 150 CG GLN A 12 9.062 0.589 -12.070 1.00 0.00 C ATOM 151 CD GLN A 12 9.143 -0.585 -13.026 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.987 -1.089 -13.443 1.00 0.00 O flip ATOM 153 NE2 GLN A 12 10.231 -1.033 -13.387 1.00 0.00 N flip ATOM 0 H GLN A 12 8.316 -0.056 -9.672 1.00 0.00 H new ATOM 0 HA GLN A 12 10.741 1.253 -9.099 1.00 0.00 H new ATOM 0 HB2 GLN A 12 11.070 1.117 -11.552 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.529 -0.402 -10.868 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.122 0.541 -11.520 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.050 1.518 -12.641 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.095 -0.615 -13.041 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.269 -1.822 -14.032 1.00 0.00 H new ATOM 162 N CYS A 13 9.838 3.635 -9.020 1.00 0.00 N ATOM 163 CA CYS A 13 9.614 5.071 -9.140 1.00 0.00 C ATOM 164 C CYS A 13 8.156 5.368 -9.479 1.00 0.00 C ATOM 165 O CYS A 13 7.860 6.292 -10.237 1.00 0.00 O ATOM 166 CB CYS A 13 10.530 5.664 -10.212 1.00 0.00 C ATOM 167 SG CYS A 13 11.026 7.388 -9.896 1.00 0.00 S ATOM 0 H CYS A 13 10.177 3.336 -8.106 1.00 0.00 H new ATOM 0 HA CYS A 13 9.846 5.531 -8.179 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.426 5.048 -10.290 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.023 5.614 -11.176 1.00 0.00 H new ATOM 172 N LYS A 14 7.250 4.578 -8.912 1.00 0.00 N ATOM 173 CA LYS A 14 5.823 4.756 -9.154 1.00 0.00 C ATOM 174 C LYS A 14 4.998 4.073 -8.069 1.00 0.00 C ATOM 175 O LYS A 14 5.043 2.852 -7.917 1.00 0.00 O ATOM 176 CB LYS A 14 5.444 4.198 -10.527 1.00 0.00 C ATOM 177 CG LYS A 14 4.212 4.852 -11.131 1.00 0.00 C ATOM 178 CD LYS A 14 2.961 4.025 -10.879 1.00 0.00 C ATOM 179 CE LYS A 14 1.708 4.759 -11.328 1.00 0.00 C ATOM 180 NZ LYS A 14 0.690 3.829 -11.888 1.00 0.00 N ATOM 0 H LYS A 14 7.479 3.809 -8.282 1.00 0.00 H new ATOM 0 HA LYS A 14 5.606 5.824 -9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.285 4.329 -11.208 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.269 3.126 -10.438 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.083 5.848 -10.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.355 4.979 -12.204 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.038 3.076 -11.410 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.886 3.791 -9.817 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.281 5.298 -10.483 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.973 5.503 -12.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.149 4.369 -12.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.088 3.333 -12.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.418 3.135 -11.163 1.00 0.00 H new ATOM 194 N LEU A 15 4.245 4.868 -7.316 1.00 0.00 N ATOM 195 CA LEU A 15 3.410 4.340 -6.243 1.00 0.00 C ATOM 196 C LEU A 15 2.235 3.549 -6.809 1.00 0.00 C ATOM 197 O LEU A 15 1.736 3.848 -7.894 1.00 0.00 O ATOM 198 CB LEU A 15 2.895 5.479 -5.361 1.00 0.00 C ATOM 199 CG LEU A 15 2.443 5.060 -3.961 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.646 6.197 -2.972 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.986 4.623 -3.982 1.00 0.00 C ATOM 0 H LEU A 15 4.196 5.881 -7.429 1.00 0.00 H new ATOM 0 HA LEU A 15 4.020 3.669 -5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.682 6.227 -5.264 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.058 5.961 -5.867 1.00 0.00 H new ATOM 0 HG LEU A 15 3.052 4.215 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.319 5.880 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.702 6.465 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.063 7.062 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.680 4.328 -2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.363 5.450 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.869 3.777 -4.660 1.00 0.00 H new ATOM 213 N LYS A 16 1.797 2.538 -6.065 1.00 0.00 N ATOM 214 CA LYS A 16 0.680 1.703 -6.492 1.00 0.00 C ATOM 215 C LYS A 16 -0.624 2.497 -6.493 1.00 0.00 C ATOM 216 O LYS A 16 -0.758 3.487 -5.774 1.00 0.00 O ATOM 217 CB LYS A 16 0.547 0.485 -5.576 1.00 0.00 C ATOM 218 CG LYS A 16 1.723 -0.474 -5.665 1.00 0.00 C ATOM 219 CD LYS A 16 1.852 -1.070 -7.057 1.00 0.00 C ATOM 220 CE LYS A 16 2.635 -2.373 -7.035 1.00 0.00 C ATOM 221 NZ LYS A 16 1.931 -3.431 -6.259 1.00 0.00 N ATOM 0 H LYS A 16 2.198 2.277 -5.164 1.00 0.00 H new ATOM 0 HA LYS A 16 0.880 1.365 -7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.443 0.825 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.368 -0.051 -5.828 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.642 0.051 -5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.597 -1.274 -4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.860 -1.248 -7.471 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.349 -0.357 -7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.795 -2.718 -8.057 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.619 -2.198 -6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.284 -4.366 -6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.108 -3.293 -5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.909 -3.375 -6.443 1.00 0.00 H new ATOM 235 N PRO A 17 -1.607 2.071 -7.305 1.00 0.00 N ATOM 236 CA PRO A 17 -2.905 2.748 -7.395 1.00 0.00 C ATOM 237 C PRO A 17 -3.734 2.580 -6.127 1.00 0.00 C ATOM 238 O PRO A 17 -3.698 1.532 -5.483 1.00 0.00 O ATOM 239 CB PRO A 17 -3.588 2.054 -8.576 1.00 0.00 C ATOM 240 CG PRO A 17 -2.953 0.709 -8.645 1.00 0.00 C ATOM 241 CD PRO A 17 -1.531 0.898 -8.196 1.00 0.00 C ATOM 0 HA PRO A 17 -2.795 3.825 -7.523 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.664 1.976 -8.421 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.439 2.610 -9.502 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.474 -0.002 -8.003 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.992 0.311 -9.659 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.155 0.019 -7.672 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.864 1.076 -9.039 1.00 0.00 H new ATOM 249 N ALA A 18 -4.482 3.621 -5.774 1.00 0.00 N ATOM 250 CA ALA A 18 -5.321 3.590 -4.582 1.00 0.00 C ATOM 251 C ALA A 18 -6.334 2.453 -4.653 1.00 0.00 C ATOM 252 O ALA A 18 -6.975 2.241 -5.682 1.00 0.00 O ATOM 253 CB ALA A 18 -6.033 4.923 -4.405 1.00 0.00 C ATOM 0 H ALA A 18 -4.524 4.496 -6.297 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.678 3.415 -3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.656 4.887 -3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.295 5.719 -4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.658 5.120 -5.276 1.00 0.00 H new ATOM 259 N GLY A 19 -6.474 1.723 -3.551 1.00 0.00 N ATOM 260 CA GLY A 19 -7.410 0.615 -3.508 1.00 0.00 C ATOM 261 C GLY A 19 -6.716 -0.732 -3.491 1.00 0.00 C ATOM 262 O GLY A 19 -7.247 -1.705 -2.955 1.00 0.00 O ATOM 0 H GLY A 19 -5.956 1.879 -2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.037 0.708 -2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.071 0.668 -4.373 1.00 0.00 H new ATOM 266 N THR A 20 -5.525 -0.790 -4.079 1.00 0.00 N ATOM 267 CA THR A 20 -4.757 -2.028 -4.130 1.00 0.00 C ATOM 268 C THR A 20 -4.401 -2.506 -2.726 1.00 0.00 C ATOM 269 O THR A 20 -3.829 -1.760 -1.931 1.00 0.00 O ATOM 270 CB THR A 20 -3.482 -1.828 -4.951 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.792 -1.365 -6.253 1.00 0.00 O ATOM 272 CG2 THR A 20 -2.659 -3.090 -5.096 1.00 0.00 C ATOM 0 H THR A 20 -5.071 0.006 -4.527 1.00 0.00 H new ATOM 0 HA THR A 20 -5.374 -2.789 -4.608 1.00 0.00 H new ATOM 0 HB THR A 20 -2.896 -1.093 -4.400 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.208 -1.806 -6.905 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.769 -2.878 -5.689 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.361 -3.446 -4.110 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.253 -3.856 -5.594 1.00 0.00 H new ATOM 280 N THR A 21 -4.744 -3.755 -2.427 1.00 0.00 N ATOM 281 CA THR A 21 -4.462 -4.333 -1.119 1.00 0.00 C ATOM 282 C THR A 21 -2.959 -4.393 -0.864 1.00 0.00 C ATOM 283 O THR A 21 -2.187 -4.794 -1.735 1.00 0.00 O ATOM 284 CB THR A 21 -5.064 -5.735 -1.017 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.007 -6.398 -2.267 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.508 -5.734 -0.563 1.00 0.00 C ATOM 0 H THR A 21 -5.218 -4.386 -3.073 1.00 0.00 H new ATOM 0 HA THR A 21 -4.916 -3.694 -0.362 1.00 0.00 H new ATOM 0 HB THR A 21 -4.465 -6.253 -0.268 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.140 -6.226 -2.689 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.874 -6.759 -0.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.579 -5.274 0.422 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.112 -5.168 -1.272 1.00 0.00 H new ATOM 294 N CYS A 22 -2.551 -3.993 0.336 1.00 0.00 N ATOM 295 CA CYS A 22 -1.141 -4.003 0.706 1.00 0.00 C ATOM 296 C CYS A 22 -0.600 -5.428 0.751 1.00 0.00 C ATOM 297 O CYS A 22 0.401 -5.743 0.107 1.00 0.00 O ATOM 298 CB CYS A 22 -0.944 -3.327 2.065 1.00 0.00 C ATOM 299 SG CYS A 22 -1.732 -1.690 2.202 1.00 0.00 S ATOM 0 H CYS A 22 -3.177 -3.658 1.068 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.588 -3.448 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.343 -3.977 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.124 -3.221 2.255 1.00 0.00 H new ATOM 304 N TRP A 23 -1.269 -6.286 1.514 1.00 0.00 N ATOM 305 CA TRP A 23 -0.856 -7.678 1.641 1.00 0.00 C ATOM 306 C TRP A 23 -1.744 -8.588 0.800 1.00 0.00 C ATOM 307 O TRP A 23 -1.274 -9.564 0.214 1.00 0.00 O ATOM 308 CB TRP A 23 -0.903 -8.114 3.107 1.00 0.00 C ATOM 309 CG TRP A 23 0.062 -9.214 3.436 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.659 -10.072 2.557 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.540 -9.574 4.737 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.479 -10.943 3.232 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.423 -10.658 4.571 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.308 -9.086 6.025 1.00 0.00 C ATOM 315 CZ2 TRP A 23 2.073 -11.260 5.646 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.953 -9.684 7.091 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.827 -10.761 6.896 1.00 0.00 C ATOM 0 H TRP A 23 -2.099 -6.041 2.054 1.00 0.00 H new ATOM 0 HA TRP A 23 0.168 -7.762 1.276 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.690 -7.253 3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.914 -8.444 3.347 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.508 -10.066 1.488 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.039 -11.682 2.806 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.364 -8.256 6.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.747 -12.091 5.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.780 -9.315 8.091 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.317 -11.206 7.749 1.00 0.00 H new ATOM 328 N ARG A 24 -3.030 -8.260 0.744 1.00 0.00 N ATOM 329 CA ARG A 24 -3.988 -9.046 -0.026 1.00 0.00 C ATOM 330 C ARG A 24 -4.017 -10.494 0.456 1.00 0.00 C ATOM 331 O ARG A 24 -3.522 -11.395 -0.221 1.00 0.00 O ATOM 332 CB ARG A 24 -3.639 -8.997 -1.515 1.00 0.00 C ATOM 333 CG ARG A 24 -4.770 -9.461 -2.420 1.00 0.00 C ATOM 334 CD ARG A 24 -4.241 -10.177 -3.653 1.00 0.00 C ATOM 335 NE ARG A 24 -4.447 -9.396 -4.870 1.00 0.00 N ATOM 336 CZ ARG A 24 -3.668 -8.383 -5.242 1.00 0.00 C ATOM 337 NH1 ARG A 24 -2.632 -8.024 -4.494 1.00 0.00 N ATOM 338 NH2 ARG A 24 -3.926 -7.726 -6.364 1.00 0.00 N ATOM 0 H ARG A 24 -3.434 -7.455 1.223 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.978 -8.614 0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.366 -7.976 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.762 -9.619 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.430 -10.128 -1.866 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.368 -8.603 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.177 -10.378 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.738 -11.142 -3.753 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.234 -9.641 -5.470 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.429 -8.525 -3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.038 -7.247 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.721 -7.997 -6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.329 -6.950 -6.649 1.00 0.00 H new ATOM 352 N THR A 25 -4.601 -10.709 1.631 1.00 0.00 N ATOM 353 CA THR A 25 -4.695 -12.046 2.204 1.00 0.00 C ATOM 354 C THR A 25 -6.150 -12.492 2.310 1.00 0.00 C ATOM 355 O THR A 25 -7.056 -11.806 1.836 1.00 0.00 O ATOM 356 CB THR A 25 -4.037 -12.080 3.585 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.112 -11.016 3.726 1.00 0.00 O ATOM 358 CG2 THR A 25 -3.297 -13.370 3.864 1.00 0.00 C ATOM 0 H THR A 25 -5.016 -9.974 2.204 1.00 0.00 H new ATOM 0 HA THR A 25 -4.170 -12.735 1.542 1.00 0.00 H new ATOM 0 HB THR A 25 -4.857 -11.989 4.297 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.252 -11.277 3.336 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.854 -13.328 4.859 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.993 -14.207 3.812 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.510 -13.506 3.122 1.00 0.00 H new ATOM 366 N SER A 26 -6.367 -13.644 2.935 1.00 0.00 N ATOM 367 CA SER A 26 -7.712 -14.181 3.104 1.00 0.00 C ATOM 368 C SER A 26 -8.559 -13.264 3.980 1.00 0.00 C ATOM 369 O SER A 26 -9.775 -13.175 3.810 1.00 0.00 O ATOM 370 CB SER A 26 -7.651 -15.581 3.719 1.00 0.00 C ATOM 371 OG SER A 26 -8.938 -16.171 3.771 1.00 0.00 O ATOM 0 H SER A 26 -5.628 -14.224 3.333 1.00 0.00 H new ATOM 0 HA SER A 26 -8.177 -14.244 2.120 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.982 -16.211 3.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.233 -15.522 4.724 1.00 0.00 H new ATOM 0 HG SER A 26 -8.872 -17.065 4.166 1.00 0.00 H new ATOM 377 N VAL A 27 -7.908 -12.584 4.918 1.00 0.00 N ATOM 378 CA VAL A 27 -8.601 -11.673 5.821 1.00 0.00 C ATOM 379 C VAL A 27 -7.629 -10.676 6.449 1.00 0.00 C ATOM 380 O VAL A 27 -7.607 -10.494 7.666 1.00 0.00 O ATOM 381 CB VAL A 27 -9.338 -12.443 6.937 1.00 0.00 C ATOM 382 CG1 VAL A 27 -8.353 -13.231 7.789 1.00 0.00 C ATOM 383 CG2 VAL A 27 -10.158 -11.489 7.795 1.00 0.00 C ATOM 0 H VAL A 27 -6.902 -12.647 5.072 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.334 -11.128 5.226 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.022 -13.152 6.470 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.894 -13.766 8.569 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.820 -13.945 7.162 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.639 -12.546 8.247 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.670 -12.051 8.576 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.498 -10.752 8.252 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.894 -10.981 7.172 1.00 0.00 H new ATOM 387 N SER A 28 -6.827 -10.033 5.607 1.00 0.00 N ATOM 388 CA SER A 28 -5.852 -9.055 6.077 1.00 0.00 C ATOM 389 C SER A 28 -5.665 -7.940 5.053 1.00 0.00 C ATOM 390 O SER A 28 -4.559 -7.431 4.871 1.00 0.00 O ATOM 391 CB SER A 28 -4.512 -9.735 6.360 1.00 0.00 C ATOM 392 OG SER A 28 -4.500 -10.324 7.649 1.00 0.00 O ATOM 0 H SER A 28 -6.833 -10.171 4.596 1.00 0.00 H new ATOM 0 HA SER A 28 -6.230 -8.616 7.001 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.322 -10.499 5.606 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.707 -9.004 6.283 1.00 0.00 H new ATOM 0 HG SER A 28 -5.420 -10.501 7.936 1.00 0.00 H new ATOM 398 N SER A 29 -6.753 -7.567 4.388 1.00 0.00 N ATOM 399 CA SER A 29 -6.709 -6.512 3.382 1.00 0.00 C ATOM 400 C SER A 29 -6.510 -5.147 4.032 1.00 0.00 C ATOM 401 O SER A 29 -7.337 -4.701 4.827 1.00 0.00 O ATOM 402 CB SER A 29 -7.996 -6.514 2.555 1.00 0.00 C ATOM 403 OG SER A 29 -8.132 -7.720 1.824 1.00 0.00 O ATOM 0 H SER A 29 -7.676 -7.979 4.527 1.00 0.00 H new ATOM 0 HA SER A 29 -5.862 -6.707 2.724 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.855 -6.386 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.992 -5.668 1.868 1.00 0.00 H new ATOM 0 HG SER A 29 -8.963 -7.696 1.305 1.00 0.00 H new ATOM 409 N HIS A 30 -5.409 -4.488 3.687 1.00 0.00 N ATOM 410 CA HIS A 30 -5.102 -3.172 4.237 1.00 0.00 C ATOM 411 C HIS A 30 -5.511 -2.069 3.266 1.00 0.00 C ATOM 412 O HIS A 30 -5.883 -0.971 3.681 1.00 0.00 O ATOM 413 CB HIS A 30 -3.609 -3.064 4.552 1.00 0.00 C ATOM 414 CG HIS A 30 -3.271 -3.397 5.972 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.395 -2.651 6.733 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.698 -4.403 6.772 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.297 -3.184 7.937 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.078 -4.248 7.987 1.00 0.00 N ATOM 0 H HIS A 30 -4.715 -4.843 3.030 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.670 -3.048 5.159 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.057 -3.731 3.890 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.273 -2.050 4.335 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.396 -5.182 6.504 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.683 -2.813 8.744 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.201 -4.856 8.797 1.00 0.00 H new ATOM 427 N TYR A 31 -5.441 -2.369 1.973 1.00 0.00 N ATOM 428 CA TYR A 31 -5.805 -1.403 0.942 1.00 0.00 C ATOM 429 C TYR A 31 -4.882 -0.190 0.981 1.00 0.00 C ATOM 430 O TYR A 31 -4.776 0.490 2.002 1.00 0.00 O ATOM 431 CB TYR A 31 -7.258 -0.959 1.117 1.00 0.00 C ATOM 432 CG TYR A 31 -8.233 -2.109 1.242 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.489 -2.947 0.164 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.895 -2.356 2.438 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.379 -3.999 0.274 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.786 -3.407 2.556 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.024 -4.224 1.471 1.00 0.00 C ATOM 438 OH TYR A 31 -10.910 -5.271 1.585 1.00 0.00 O ATOM 0 H TYR A 31 -5.136 -3.274 1.614 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.696 -1.888 -0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.333 -0.332 2.006 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.545 -0.341 0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.985 -2.774 -0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.711 -1.717 3.289 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.568 -4.641 -0.574 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.293 -3.587 3.493 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.277 -5.291 2.493 1.00 0.00 H new ATOM 448 N CYS A 32 -4.214 0.076 -0.137 1.00 0.00 N ATOM 449 CA CYS A 32 -3.299 1.208 -0.230 1.00 0.00 C ATOM 450 C CYS A 32 -4.031 2.522 0.026 1.00 0.00 C ATOM 451 O CYS A 32 -5.250 2.604 -0.122 1.00 0.00 O ATOM 452 CB CYS A 32 -2.634 1.240 -1.608 1.00 0.00 C ATOM 453 SG CYS A 32 -0.881 1.736 -1.575 1.00 0.00 S ATOM 0 H CYS A 32 -4.289 -0.477 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.531 1.087 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.713 0.252 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.184 1.929 -2.249 1.00 0.00 H new ATOM 458 N THR A 33 -3.278 3.547 0.410 1.00 0.00 N ATOM 459 CA THR A 33 -3.854 4.857 0.687 1.00 0.00 C ATOM 460 C THR A 33 -4.078 5.637 -0.604 1.00 0.00 C ATOM 461 O THR A 33 -5.104 6.298 -0.773 1.00 0.00 O ATOM 462 CB THR A 33 -2.942 5.651 1.624 1.00 0.00 C ATOM 463 OG1 THR A 33 -3.501 6.921 1.911 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.556 5.876 1.060 1.00 0.00 C ATOM 0 H THR A 33 -2.267 3.496 0.536 1.00 0.00 H new ATOM 0 HA THR A 33 -4.819 4.706 1.172 1.00 0.00 H new ATOM 0 HB THR A 33 -2.856 5.045 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.904 7.413 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.961 6.445 1.774 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.078 4.914 0.874 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.629 6.431 0.125 1.00 0.00 H new ATOM 472 N GLY A 34 -3.113 5.556 -1.514 1.00 0.00 N ATOM 473 CA GLY A 34 -3.224 6.259 -2.778 1.00 0.00 C ATOM 474 C GLY A 34 -2.462 7.569 -2.783 1.00 0.00 C ATOM 475 O GLY A 34 -2.940 8.571 -3.315 1.00 0.00 O ATOM 0 H GLY A 34 -2.256 5.016 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.849 5.621 -3.579 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.275 6.453 -2.991 1.00 0.00 H new ATOM 479 N ARG A 35 -1.273 7.562 -2.189 1.00 0.00 N ATOM 480 CA ARG A 35 -0.443 8.760 -2.126 1.00 0.00 C ATOM 481 C ARG A 35 0.944 8.435 -1.583 1.00 0.00 C ATOM 482 O ARG A 35 1.952 8.935 -2.081 1.00 0.00 O ATOM 483 CB ARG A 35 -1.110 9.824 -1.253 1.00 0.00 C ATOM 484 CG ARG A 35 -1.259 9.411 0.202 1.00 0.00 C ATOM 485 CD ARG A 35 -2.308 10.249 0.914 1.00 0.00 C ATOM 486 NE ARG A 35 -1.920 11.654 1.002 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.037 12.126 1.880 1.00 0.00 C ATOM 488 NH1 ARG A 35 -0.450 11.309 2.745 1.00 0.00 N ATOM 489 NH2 ARG A 35 -0.741 13.418 1.892 1.00 0.00 N ATOM 0 H ARG A 35 -0.863 6.741 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.334 9.148 -3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.525 10.742 -1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.095 10.051 -1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.535 8.358 0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.301 9.516 0.711 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.257 10.168 0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.468 9.854 1.917 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.351 12.313 0.353 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.674 10.314 2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.226 11.676 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.190 14.050 1.229 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.065 13.780 2.564 1.00 0.00 H new ATOM 503 N SER A 36 0.985 7.593 -0.558 1.00 0.00 N ATOM 504 CA SER A 36 2.247 7.197 0.058 1.00 0.00 C ATOM 505 C SER A 36 2.298 5.688 0.270 1.00 0.00 C ATOM 506 O SER A 36 1.277 5.005 0.196 1.00 0.00 O ATOM 507 CB SER A 36 2.435 7.919 1.393 1.00 0.00 C ATOM 508 OG SER A 36 3.639 7.518 2.024 1.00 0.00 O ATOM 0 H SER A 36 0.159 7.170 -0.135 1.00 0.00 H new ATOM 0 HA SER A 36 3.056 7.478 -0.616 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.448 8.996 1.229 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.589 7.707 2.047 1.00 0.00 H new ATOM 0 HG SER A 36 3.737 7.995 2.875 1.00 0.00 H new ATOM 514 N CYS A 37 3.495 5.173 0.535 1.00 0.00 N ATOM 515 CA CYS A 37 3.679 3.744 0.758 1.00 0.00 C ATOM 516 C CYS A 37 3.102 3.324 2.107 1.00 0.00 C ATOM 517 O CYS A 37 2.655 2.190 2.277 1.00 0.00 O ATOM 518 CB CYS A 37 5.165 3.383 0.687 1.00 0.00 C ATOM 519 SG CYS A 37 5.565 2.130 -0.574 1.00 0.00 S ATOM 0 H CYS A 37 4.351 5.724 0.600 1.00 0.00 H new ATOM 0 HA CYS A 37 3.145 3.207 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.738 4.287 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.486 3.017 1.662 1.00 0.00 H new ATOM 524 N GLU A 38 3.117 4.247 3.065 1.00 0.00 N ATOM 525 CA GLU A 38 2.595 3.972 4.399 1.00 0.00 C ATOM 526 C GLU A 38 1.122 3.580 4.337 1.00 0.00 C ATOM 527 O GLU A 38 0.241 4.439 4.310 1.00 0.00 O ATOM 528 CB GLU A 38 2.772 5.196 5.300 1.00 0.00 C ATOM 529 CG GLU A 38 4.216 5.647 5.436 1.00 0.00 C ATOM 530 CD GLU A 38 5.002 4.798 6.416 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.746 5.374 7.237 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.873 3.557 6.363 1.00 0.00 O ATOM 0 H GLU A 38 3.485 5.190 2.942 1.00 0.00 H new ATOM 0 HA GLU A 38 3.157 3.137 4.817 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.179 6.019 4.901 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.376 4.968 6.290 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.698 5.608 4.459 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.239 6.687 5.762 1.00 0.00 H new ATOM 539 N CYS A 39 0.863 2.276 4.315 1.00 0.00 N ATOM 540 CA CYS A 39 -0.503 1.769 4.257 1.00 0.00 C ATOM 541 C CYS A 39 -1.310 2.236 5.467 1.00 0.00 C ATOM 542 O CYS A 39 -0.758 2.447 6.547 1.00 0.00 O ATOM 543 CB CYS A 39 -0.499 0.241 4.190 1.00 0.00 C ATOM 544 SG CYS A 39 -0.176 -0.429 2.527 1.00 0.00 S ATOM 0 H CYS A 39 1.581 1.552 4.336 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.973 2.164 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.257 -0.140 4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.463 -0.130 4.539 1.00 0.00 H new ATOM 549 N PRO A 40 -2.633 2.403 5.300 1.00 0.00 N ATOM 550 CA PRO A 40 -3.516 2.847 6.383 1.00 0.00 C ATOM 551 C PRO A 40 -3.361 1.998 7.641 1.00 0.00 C ATOM 552 O PRO A 40 -2.608 1.025 7.657 1.00 0.00 O ATOM 553 CB PRO A 40 -4.918 2.678 5.794 1.00 0.00 C ATOM 554 CG PRO A 40 -4.723 2.770 4.320 1.00 0.00 C ATOM 555 CD PRO A 40 -3.371 2.174 4.043 1.00 0.00 C ATOM 0 HA PRO A 40 -3.293 3.867 6.697 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.353 1.720 6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.594 3.454 6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.505 2.228 3.788 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.769 3.806 3.984 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.441 1.112 3.806 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.884 2.659 3.197 1.00 0.00 H new ATOM 563 N SER A 41 -4.080 2.375 8.694 1.00 0.00 N ATOM 564 CA SER A 41 -4.024 1.649 9.958 1.00 0.00 C ATOM 565 C SER A 41 -5.326 0.895 10.213 1.00 0.00 C ATOM 566 O SER A 41 -5.335 -0.139 10.881 1.00 0.00 O ATOM 567 CB SER A 41 -3.745 2.613 11.112 1.00 0.00 C ATOM 568 OG SER A 41 -2.364 2.924 11.195 1.00 0.00 O ATOM 0 H SER A 41 -4.708 3.179 8.697 1.00 0.00 H new ATOM 0 HA SER A 41 -3.213 0.924 9.895 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.319 3.529 10.972 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.078 2.168 12.050 1.00 0.00 H new ATOM 0 HG SER A 41 -2.212 3.543 11.939 1.00 0.00 H new ATOM 574 N TYR A 42 -6.424 1.421 9.679 1.00 0.00 N ATOM 575 CA TYR A 42 -7.731 0.797 9.851 1.00 0.00 C ATOM 576 C TYR A 42 -8.160 0.071 8.578 1.00 0.00 C ATOM 577 O TYR A 42 -8.800 0.657 7.705 1.00 0.00 O ATOM 578 CB TYR A 42 -8.775 1.850 10.227 1.00 0.00 C ATOM 579 CG TYR A 42 -8.477 2.563 11.527 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.398 3.431 11.633 1.00 0.00 C ATOM 581 CD2 TYR A 42 -9.275 2.367 12.647 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.122 4.084 12.820 1.00 0.00 C ATOM 583 CE2 TYR A 42 -9.007 3.017 13.837 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.929 3.874 13.918 1.00 0.00 C ATOM 585 OH TYR A 42 -7.658 4.523 15.101 1.00 0.00 O ATOM 0 H TYR A 42 -6.435 2.277 9.124 1.00 0.00 H new ATOM 0 HA TYR A 42 -7.654 0.066 10.656 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -8.841 2.586 9.426 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.751 1.371 10.301 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.764 3.599 10.775 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.119 1.696 12.587 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.279 4.755 12.887 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.638 2.855 14.698 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.322 4.266 15.775 1.00 0.00 H new