USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 288 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 Set 1.1: A 17 THR OG1 : rot -50:sc= -0.405! USER MOD Set 1.2: A 27 HIS : no HD1:sc= -8.5! C(o=-8.9!,f=-10!) USER MOD Single : A 1 CYS N :NH3+ -140:sc= -5.04! (180deg=-8.52!) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0361 USER MOD Single : A 3 THR OG1 : rot 89:sc= 1.33 USER MOD Single : A 9 GLN : amide:sc= -7.95! C(o=-8!,f=-20!) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= -1.17 (180deg=-2.96!) USER MOD Single : A 13 LYS NZ :NH3+ -142:sc= -8.7! (180deg=-9.85!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.00246! USER MOD Single : A 23 SER OG : rot 84:sc= 1.08 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 96:sc= 0.514 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.000 -3.902 2.828 1.00 0.00 N ATOM 2 CA CYS A 1 -3.194 -4.725 2.899 1.00 0.00 C ATOM 3 C CYS A 1 -3.228 -5.405 4.269 1.00 0.00 C ATOM 4 O CYS A 1 -4.250 -5.379 4.954 1.00 0.00 O ATOM 5 CB CYS A 1 -3.250 -5.741 1.757 1.00 0.00 C ATOM 6 SG CYS A 1 -2.138 -7.182 1.954 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.224 -3.006 2.349 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.657 -3.704 3.790 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.263 -4.405 2.294 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.078 -4.098 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.274 -6.101 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.001 -5.233 0.825 1.00 0.00 H new ATOM 11 N THR A 2 -2.100 -5.999 4.629 1.00 0.00 N ATOM 12 CA THR A 2 -1.988 -6.685 5.905 1.00 0.00 C ATOM 13 C THR A 2 -0.751 -7.585 5.919 1.00 0.00 C ATOM 14 O THR A 2 -0.315 -8.032 6.979 1.00 0.00 O ATOM 15 CB THR A 2 -3.294 -7.443 6.150 1.00 0.00 C ATOM 16 OG1 THR A 2 -2.919 -8.505 7.023 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.804 -8.154 4.895 1.00 0.00 C ATOM 0 H THR A 2 -1.255 -6.019 4.059 1.00 0.00 H new ATOM 0 HA THR A 2 -1.847 -5.979 6.723 1.00 0.00 H new ATOM 0 HB THR A 2 -4.055 -6.749 6.507 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.707 -9.048 7.235 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.733 -8.676 5.125 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.985 -7.420 4.109 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.058 -8.873 4.556 1.00 0.00 H new ATOM 25 N THR A 3 -0.220 -7.826 4.729 1.00 0.00 N ATOM 26 CA THR A 3 0.959 -8.666 4.591 1.00 0.00 C ATOM 27 C THR A 3 2.120 -8.093 5.406 1.00 0.00 C ATOM 28 O THR A 3 2.141 -8.207 6.630 1.00 0.00 O ATOM 29 CB THR A 3 1.271 -8.802 3.100 1.00 0.00 C ATOM 30 OG1 THR A 3 0.097 -9.392 2.552 1.00 0.00 O ATOM 31 CG2 THR A 3 2.370 -9.830 2.823 1.00 0.00 C ATOM 0 H THR A 3 -0.584 -7.455 3.852 1.00 0.00 H new ATOM 0 HA THR A 3 0.783 -9.664 4.992 1.00 0.00 H new ATOM 0 HB THR A 3 1.573 -7.833 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.532 -8.687 2.292 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.552 -9.887 1.750 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.286 -9.529 3.331 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.055 -10.807 3.190 1.00 0.00 H new ATOM 39 N GLY A 4 3.058 -7.486 4.691 1.00 0.00 N ATOM 40 CA GLY A 4 4.220 -6.894 5.334 1.00 0.00 C ATOM 41 C GLY A 4 4.361 -5.418 4.958 1.00 0.00 C ATOM 42 O GLY A 4 3.482 -4.612 5.258 1.00 0.00 O ATOM 0 H GLY A 4 3.037 -7.392 3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.130 -6.990 6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.119 -7.436 5.039 1.00 0.00 H new ATOM 46 N PRO A 5 5.502 -5.100 4.290 1.00 0.00 N ATOM 47 CA PRO A 5 5.769 -3.733 3.871 1.00 0.00 C ATOM 48 C PRO A 5 4.913 -3.356 2.660 1.00 0.00 C ATOM 49 O PRO A 5 5.170 -2.347 2.005 1.00 0.00 O ATOM 50 CB PRO A 5 7.260 -3.695 3.581 1.00 0.00 C ATOM 51 CG PRO A 5 7.687 -5.144 3.399 1.00 0.00 C ATOM 52 CD PRO A 5 6.565 -6.028 3.919 1.00 0.00 C ATOM 0 HA PRO A 5 5.507 -2.999 4.633 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.469 -3.111 2.685 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.805 -3.227 4.401 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.884 -5.355 2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.611 -5.341 3.942 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.229 -6.730 3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.891 -6.619 4.775 1.00 0.00 H new ATOM 60 N CYS A 6 3.914 -4.185 2.399 1.00 0.00 N ATOM 61 CA CYS A 6 3.020 -3.951 1.278 1.00 0.00 C ATOM 62 C CYS A 6 3.865 -3.819 0.010 1.00 0.00 C ATOM 63 O CYS A 6 3.570 -4.448 -1.005 1.00 0.00 O ATOM 64 CB CYS A 6 2.137 -2.721 1.506 1.00 0.00 C ATOM 65 SG CYS A 6 3.021 -1.120 1.452 1.00 0.00 S ATOM 0 H CYS A 6 3.703 -5.020 2.945 1.00 0.00 H new ATOM 0 HA CYS A 6 2.336 -4.793 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.350 -2.711 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.648 -2.817 2.475 1.00 0.00 H new ATOM 70 N CYS A 7 4.898 -2.995 0.108 1.00 0.00 N ATOM 71 CA CYS A 7 5.788 -2.772 -1.018 1.00 0.00 C ATOM 72 C CYS A 7 6.183 -4.134 -1.596 1.00 0.00 C ATOM 73 O CYS A 7 6.797 -4.948 -0.910 1.00 0.00 O ATOM 74 CB CYS A 7 7.012 -1.946 -0.620 1.00 0.00 C ATOM 75 SG CYS A 7 6.757 -0.135 -0.648 1.00 0.00 S ATOM 0 H CYS A 7 5.138 -2.473 0.951 1.00 0.00 H new ATOM 0 HA CYS A 7 5.272 -2.189 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.321 -2.240 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.834 -2.194 -1.292 1.00 0.00 H new ATOM 80 N ARG A 8 5.811 -4.339 -2.852 1.00 0.00 N ATOM 81 CA ARG A 8 6.118 -5.587 -3.529 1.00 0.00 C ATOM 82 C ARG A 8 5.140 -6.679 -3.097 1.00 0.00 C ATOM 83 O ARG A 8 4.920 -7.645 -3.827 1.00 0.00 O ATOM 84 CB ARG A 8 7.548 -6.041 -3.223 1.00 0.00 C ATOM 85 CG ARG A 8 8.517 -4.859 -3.250 1.00 0.00 C ATOM 86 CD ARG A 8 9.171 -4.717 -4.627 1.00 0.00 C ATOM 87 NE ARG A 8 8.171 -4.258 -5.617 1.00 0.00 N ATOM 88 CZ ARG A 8 8.328 -4.361 -6.952 1.00 0.00 C ATOM 89 NH1 ARG A 8 9.447 -4.909 -7.473 1.00 0.00 N ATOM 90 NH2 ARG A 8 7.369 -3.917 -7.746 1.00 0.00 N ATOM 0 H ARG A 8 5.300 -3.661 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 8 6.025 -5.415 -4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.580 -6.519 -2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.860 -6.788 -3.953 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.984 -3.942 -3.000 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.286 -4.998 -2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.996 -4.007 -4.575 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.592 -5.673 -4.939 1.00 0.00 H new ATOM 0 HE ARG A 8 7.310 -3.838 -5.268 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.183 -5.250 -6.855 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.556 -4.982 -8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.526 -3.504 -7.346 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.472 -3.987 -8.758 1.00 0.00 H new ATOM 104 N GLN A 9 4.577 -6.492 -1.912 1.00 0.00 N ATOM 105 CA GLN A 9 3.626 -7.450 -1.374 1.00 0.00 C ATOM 106 C GLN A 9 2.196 -7.036 -1.731 1.00 0.00 C ATOM 107 O GLN A 9 1.650 -7.483 -2.738 1.00 0.00 O ATOM 108 CB GLN A 9 3.793 -7.596 0.139 1.00 0.00 C ATOM 109 CG GLN A 9 4.808 -8.692 0.475 1.00 0.00 C ATOM 110 CD GLN A 9 5.008 -8.808 1.987 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.490 -8.029 2.770 1.00 0.00 O ATOM 112 NE2 GLN A 9 5.788 -9.822 2.353 1.00 0.00 N ATOM 0 H GLN A 9 4.762 -5.690 -1.309 1.00 0.00 H new ATOM 0 HA GLN A 9 3.825 -8.423 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.121 -6.648 0.566 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.831 -7.834 0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.464 -9.646 0.076 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.761 -8.470 -0.006 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.190 -10.437 1.646 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.984 -9.984 3.341 1.00 0.00 H new ATOM 121 N CYS A 10 1.632 -6.187 -0.885 1.00 0.00 N ATOM 122 CA CYS A 10 0.277 -5.709 -1.098 1.00 0.00 C ATOM 123 C CYS A 10 0.297 -4.179 -1.063 1.00 0.00 C ATOM 124 O CYS A 10 0.049 -3.574 -0.021 1.00 0.00 O ATOM 125 CB CYS A 10 -0.697 -6.290 -0.070 1.00 0.00 C ATOM 126 SG CYS A 10 -0.132 -6.186 1.667 1.00 0.00 S ATOM 0 H CYS A 10 2.089 -5.818 -0.051 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.081 -6.046 -2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.650 -5.769 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.881 -7.336 -0.315 1.00 0.00 H new ATOM 131 N LYS A 11 0.594 -3.597 -2.217 1.00 0.00 N ATOM 132 CA LYS A 11 0.650 -2.149 -2.331 1.00 0.00 C ATOM 133 C LYS A 11 0.827 -1.765 -3.802 1.00 0.00 C ATOM 134 O LYS A 11 1.417 -0.731 -4.110 1.00 0.00 O ATOM 135 CB LYS A 11 1.732 -1.580 -1.412 1.00 0.00 C ATOM 136 CG LYS A 11 3.054 -1.409 -2.163 1.00 0.00 C ATOM 137 CD LYS A 11 3.339 -2.620 -3.055 1.00 0.00 C ATOM 138 CE LYS A 11 3.843 -2.181 -4.430 1.00 0.00 C ATOM 139 NZ LYS A 11 3.463 -3.171 -5.462 1.00 0.00 N ATOM 0 H LYS A 11 0.798 -4.101 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.286 -1.704 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.408 -0.618 -1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.877 -2.244 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.016 -0.505 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.868 -1.279 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.082 -3.260 -2.579 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.432 -3.214 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.426 -1.206 -4.682 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.927 -2.068 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.368 -2.695 -6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.197 -3.904 -5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.556 -3.611 -5.204 1.00 0.00 H new ATOM 153 N LEU A 12 0.303 -2.618 -4.669 1.00 0.00 N ATOM 154 CA LEU A 12 0.395 -2.381 -6.100 1.00 0.00 C ATOM 155 C LEU A 12 -0.207 -1.013 -6.426 1.00 0.00 C ATOM 156 O LEU A 12 -0.050 -0.510 -7.537 1.00 0.00 O ATOM 157 CB LEU A 12 -0.242 -3.534 -6.877 1.00 0.00 C ATOM 158 CG LEU A 12 -1.642 -3.953 -6.424 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.623 -3.953 -7.599 1.00 0.00 C ATOM 160 CD2 LEU A 12 -1.605 -5.307 -5.711 1.00 0.00 C ATOM 0 H LEU A 12 -0.187 -3.474 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 12 1.438 -2.354 -6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.290 -3.254 -7.929 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.416 -4.400 -6.807 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.001 -3.218 -5.704 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.610 -4.255 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.680 -2.952 -8.026 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.279 -4.653 -8.360 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.613 -5.582 -5.399 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.216 -6.065 -6.390 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.960 -5.239 -4.835 1.00 0.00 H new ATOM 172 N LYS A 13 -0.885 -0.448 -5.436 1.00 0.00 N ATOM 173 CA LYS A 13 -1.510 0.851 -5.604 1.00 0.00 C ATOM 174 C LYS A 13 -0.577 1.764 -6.403 1.00 0.00 C ATOM 175 O LYS A 13 0.641 1.701 -6.247 1.00 0.00 O ATOM 176 CB LYS A 13 -1.920 1.429 -4.247 1.00 0.00 C ATOM 177 CG LYS A 13 -0.880 1.096 -3.173 1.00 0.00 C ATOM 178 CD LYS A 13 -1.508 0.298 -2.031 1.00 0.00 C ATOM 179 CE LYS A 13 -2.457 -0.776 -2.568 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.795 -0.640 -1.952 1.00 0.00 N ATOM 0 H LYS A 13 -1.014 -0.868 -4.515 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.432 0.757 -6.177 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.032 2.510 -4.327 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.891 1.028 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.065 0.524 -3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.447 2.017 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.724 -0.170 -1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.053 0.971 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.538 -0.689 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.052 -1.766 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.192 -1.584 -1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.713 -0.121 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.423 -0.119 -2.597 1.00 0.00 H new ATOM 194 N PRO A 14 -1.201 2.611 -7.263 1.00 0.00 N ATOM 195 CA PRO A 14 -0.439 3.535 -8.087 1.00 0.00 C ATOM 196 C PRO A 14 0.083 4.709 -7.256 1.00 0.00 C ATOM 197 O PRO A 14 -0.010 5.862 -7.676 1.00 0.00 O ATOM 198 CB PRO A 14 -1.399 3.966 -9.185 1.00 0.00 C ATOM 199 CG PRO A 14 -2.792 3.634 -8.675 1.00 0.00 C ATOM 200 CD PRO A 14 -2.642 2.713 -7.475 1.00 0.00 C ATOM 0 HA PRO A 14 0.455 3.079 -8.513 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.303 5.032 -9.392 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.189 3.440 -10.116 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.322 4.544 -8.394 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.379 3.151 -9.456 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.143 3.121 -6.597 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.084 1.736 -7.668 1.00 0.00 H new ATOM 208 N ALA A 15 0.621 4.374 -6.092 1.00 0.00 N ATOM 209 CA ALA A 15 1.158 5.385 -5.198 1.00 0.00 C ATOM 210 C ALA A 15 0.005 6.188 -4.589 1.00 0.00 C ATOM 211 O ALA A 15 -0.820 6.741 -5.313 1.00 0.00 O ATOM 212 CB ALA A 15 2.144 6.272 -5.962 1.00 0.00 C ATOM 0 H ALA A 15 0.696 3.417 -5.748 1.00 0.00 H new ATOM 0 HA ALA A 15 1.705 4.919 -4.378 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.547 7.030 -5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.959 5.660 -6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.629 6.758 -6.791 1.00 0.00 H new ATOM 218 N GLY A 16 -0.015 6.221 -3.265 1.00 0.00 N ATOM 219 CA GLY A 16 -1.053 6.945 -2.551 1.00 0.00 C ATOM 220 C GLY A 16 -0.448 7.866 -1.488 1.00 0.00 C ATOM 221 O GLY A 16 -0.397 9.082 -1.673 1.00 0.00 O ATOM 0 H GLY A 16 0.671 5.758 -2.668 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.641 7.534 -3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.735 6.238 -2.079 1.00 0.00 H new ATOM 225 N THR A 17 -0.004 7.252 -0.402 1.00 0.00 N ATOM 226 CA THR A 17 0.595 8.001 0.689 1.00 0.00 C ATOM 227 C THR A 17 1.484 7.090 1.536 1.00 0.00 C ATOM 228 O THR A 17 1.852 5.999 1.104 1.00 0.00 O ATOM 229 CB THR A 17 -0.532 8.663 1.484 1.00 0.00 C ATOM 230 OG1 THR A 17 -1.411 9.173 0.485 1.00 0.00 O ATOM 231 CG2 THR A 17 -0.065 9.907 2.239 1.00 0.00 C ATOM 0 H THR A 17 -0.047 6.244 -0.254 1.00 0.00 H new ATOM 0 HA THR A 17 1.252 8.787 0.316 1.00 0.00 H new ATOM 0 HB THR A 17 -0.946 7.944 2.191 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.898 9.696 -0.166 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.904 10.337 2.786 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.723 9.633 2.940 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.320 10.640 1.530 1.00 0.00 H new ATOM 239 N THR A 18 1.803 7.572 2.730 1.00 0.00 N ATOM 240 CA THR A 18 2.642 6.813 3.641 1.00 0.00 C ATOM 241 C THR A 18 1.993 6.737 5.025 1.00 0.00 C ATOM 242 O THR A 18 1.644 7.763 5.609 1.00 0.00 O ATOM 243 CB THR A 18 4.029 7.458 3.657 1.00 0.00 C ATOM 244 OG1 THR A 18 4.777 6.696 2.714 1.00 0.00 O ATOM 245 CG2 THR A 18 4.764 7.238 4.981 1.00 0.00 C ATOM 0 H THR A 18 1.496 8.477 3.086 1.00 0.00 H new ATOM 0 HA THR A 18 2.752 5.781 3.309 1.00 0.00 H new ATOM 0 HB THR A 18 3.933 8.527 3.470 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.690 7.048 2.660 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.743 7.716 4.938 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.184 7.672 5.796 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.890 6.169 5.154 1.00 0.00 H new ATOM 253 N CYS A 19 1.849 5.513 5.511 1.00 0.00 N ATOM 254 CA CYS A 19 1.248 5.291 6.814 1.00 0.00 C ATOM 255 C CYS A 19 0.092 6.279 6.986 1.00 0.00 C ATOM 256 O CYS A 19 0.158 7.175 7.826 1.00 0.00 O ATOM 257 CB CYS A 19 2.277 5.414 7.940 1.00 0.00 C ATOM 258 SG CYS A 19 3.989 4.971 7.468 1.00 0.00 S ATOM 0 H CYS A 19 2.139 4.664 5.025 1.00 0.00 H new ATOM 0 HA CYS A 19 0.864 4.272 6.871 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.271 6.440 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.967 4.776 8.768 1.00 0.00 H new ATOM 263 N TRP A 20 -0.937 6.083 6.176 1.00 0.00 N ATOM 264 CA TRP A 20 -2.106 6.946 6.228 1.00 0.00 C ATOM 265 C TRP A 20 -3.349 6.068 6.079 1.00 0.00 C ATOM 266 O TRP A 20 -4.070 5.837 7.048 1.00 0.00 O ATOM 267 CB TRP A 20 -2.020 8.047 5.169 1.00 0.00 C ATOM 268 CG TRP A 20 -3.352 8.745 4.888 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.917 8.997 3.700 1.00 0.00 C ATOM 270 CD2 TRP A 20 -4.269 9.273 5.870 1.00 0.00 C ATOM 271 NE1 TRP A 20 -5.127 9.647 3.842 1.00 0.00 N ATOM 272 CE2 TRP A 20 -5.347 9.819 5.204 1.00 0.00 C ATOM 273 CE3 TRP A 20 -4.191 9.289 7.273 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -6.428 10.422 5.860 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -5.279 9.894 7.913 1.00 0.00 C ATOM 276 CH2 TRP A 20 -6.372 10.449 7.257 1.00 0.00 C ATOM 0 H TRP A 20 -0.986 5.339 5.480 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.161 7.465 7.185 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.292 8.792 5.492 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.645 7.616 4.241 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.481 8.726 2.750 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -5.745 9.946 3.087 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.357 8.868 7.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -7.260 10.844 5.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.269 9.932 8.992 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -7.174 10.899 7.824 1.00 0.00 H new ATOM 287 N LYS A 21 -3.563 5.602 4.857 1.00 0.00 N ATOM 288 CA LYS A 21 -4.708 4.755 4.568 1.00 0.00 C ATOM 289 C LYS A 21 -5.813 5.598 3.931 1.00 0.00 C ATOM 290 O LYS A 21 -6.086 6.711 4.378 1.00 0.00 O ATOM 291 CB LYS A 21 -5.152 4.009 5.827 1.00 0.00 C ATOM 292 CG LYS A 21 -6.225 4.796 6.581 1.00 0.00 C ATOM 293 CD LYS A 21 -6.070 4.622 8.094 1.00 0.00 C ATOM 294 CE LYS A 21 -7.393 4.203 8.736 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.607 4.932 10.007 1.00 0.00 N ATOM 0 H LYS A 21 -2.963 5.795 4.055 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.439 3.984 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.540 3.027 5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.293 3.843 6.477 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.154 5.853 6.324 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.214 4.458 6.272 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.307 3.871 8.301 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.726 5.556 8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.216 4.405 8.051 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.390 3.129 8.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.510 4.635 10.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.830 4.718 10.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.631 5.955 9.821 1.00 0.00 H new ATOM 309 N THR A 22 -6.420 5.036 2.895 1.00 0.00 N ATOM 310 CA THR A 22 -7.491 5.723 2.192 1.00 0.00 C ATOM 311 C THR A 22 -8.811 5.569 2.949 1.00 0.00 C ATOM 312 O THR A 22 -9.321 6.533 3.514 1.00 0.00 O ATOM 313 CB THR A 22 -7.542 5.178 0.762 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.088 3.871 0.909 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.149 4.935 0.178 1.00 0.00 C ATOM 0 H THR A 22 -6.191 4.113 2.526 1.00 0.00 H new ATOM 0 HA THR A 22 -7.307 6.796 2.140 1.00 0.00 H new ATOM 0 HB THR A 22 -8.086 5.877 0.126 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.011 3.387 0.060 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.242 4.549 -0.837 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.593 5.873 0.160 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.617 4.210 0.794 1.00 0.00 H new ATOM 323 N SER A 23 -9.325 4.347 2.934 1.00 0.00 N ATOM 324 CA SER A 23 -10.577 4.054 3.614 1.00 0.00 C ATOM 325 C SER A 23 -11.270 2.868 2.942 1.00 0.00 C ATOM 326 O SER A 23 -12.145 2.237 3.535 1.00 0.00 O ATOM 327 CB SER A 23 -11.499 5.276 3.619 1.00 0.00 C ATOM 328 OG SER A 23 -11.380 6.029 4.822 1.00 0.00 O ATOM 0 H SER A 23 -8.898 3.549 2.463 1.00 0.00 H new ATOM 0 HA SER A 23 -10.354 3.797 4.650 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.261 5.913 2.767 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.532 4.951 3.495 1.00 0.00 H new ATOM 0 HG SER A 23 -10.615 6.638 4.753 1.00 0.00 H new ATOM 334 N LEU A 24 -10.855 2.598 1.713 1.00 0.00 N ATOM 335 CA LEU A 24 -11.425 1.497 0.954 1.00 0.00 C ATOM 336 C LEU A 24 -10.329 0.479 0.639 1.00 0.00 C ATOM 337 O LEU A 24 -10.408 -0.675 1.060 1.00 0.00 O ATOM 338 CB LEU A 24 -12.153 2.022 -0.285 1.00 0.00 C ATOM 339 CG LEU A 24 -12.117 1.114 -1.516 1.00 0.00 C ATOM 340 CD1 LEU A 24 -12.891 -0.182 -1.265 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.624 1.854 -2.757 1.00 0.00 C ATOM 0 H LEU A 24 -10.130 3.123 1.223 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.181 0.978 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.195 2.203 -0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.721 2.986 -0.555 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.080 0.837 -1.707 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.849 -0.809 -2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.446 -0.715 -0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.930 0.053 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.588 1.187 -3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.651 2.179 -2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.994 2.723 -2.945 1.00 0.00 H new ATOM 353 N THR A 25 -9.329 0.941 -0.098 1.00 0.00 N ATOM 354 CA THR A 25 -8.218 0.084 -0.475 1.00 0.00 C ATOM 355 C THR A 25 -7.173 0.043 0.643 1.00 0.00 C ATOM 356 O THR A 25 -7.026 -0.972 1.323 1.00 0.00 O ATOM 357 CB THR A 25 -7.663 0.589 -1.808 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.374 -0.164 -2.786 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.200 0.191 -2.022 1.00 0.00 C ATOM 0 H THR A 25 -9.265 1.898 -0.444 1.00 0.00 H new ATOM 0 HA THR A 25 -8.542 -0.948 -0.612 1.00 0.00 H new ATOM 0 HB THR A 25 -7.754 1.674 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.078 0.101 -3.682 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.855 0.574 -2.983 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.588 0.611 -1.223 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.113 -0.896 -2.013 1.00 0.00 H new ATOM 367 N SER A 26 -6.476 1.159 0.797 1.00 0.00 N ATOM 368 CA SER A 26 -5.449 1.264 1.821 1.00 0.00 C ATOM 369 C SER A 26 -4.111 1.643 1.182 1.00 0.00 C ATOM 370 O SER A 26 -3.543 0.865 0.416 1.00 0.00 O ATOM 371 CB SER A 26 -5.313 -0.046 2.601 1.00 0.00 C ATOM 372 OG SER A 26 -6.462 -0.311 3.402 1.00 0.00 O ATOM 0 H SER A 26 -6.602 1.998 0.231 1.00 0.00 H new ATOM 0 HA SER A 26 -5.743 2.044 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.159 -0.869 1.903 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.430 0.001 3.238 1.00 0.00 H new ATOM 0 HG SER A 26 -7.070 -0.906 2.915 1.00 0.00 H new ATOM 378 N HIS A 27 -3.647 2.836 1.522 1.00 0.00 N ATOM 379 CA HIS A 27 -2.386 3.327 0.991 1.00 0.00 C ATOM 380 C HIS A 27 -1.250 2.961 1.947 1.00 0.00 C ATOM 381 O HIS A 27 -0.717 1.854 1.888 1.00 0.00 O ATOM 382 CB HIS A 27 -2.464 4.830 0.710 1.00 0.00 C ATOM 383 CG HIS A 27 -3.231 5.182 -0.542 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.644 6.470 -0.830 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.653 4.400 -1.578 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.287 6.454 -1.990 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.292 5.171 -2.451 1.00 0.00 N ATOM 0 H HIS A 27 -4.121 3.477 2.158 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.178 2.847 0.035 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.932 5.325 1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.452 5.227 0.627 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.494 3.336 -1.672 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.729 7.307 -2.483 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.717 4.855 -3.323 1.00 0.00 H new ATOM 396 N TYR A 28 -0.913 3.911 2.807 1.00 0.00 N ATOM 397 CA TYR A 28 0.151 3.702 3.774 1.00 0.00 C ATOM 398 C TYR A 28 1.499 3.518 3.076 1.00 0.00 C ATOM 399 O TYR A 28 2.501 3.210 3.721 1.00 0.00 O ATOM 400 CB TYR A 28 -0.205 2.413 4.520 1.00 0.00 C ATOM 401 CG TYR A 28 -0.492 2.616 6.009 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.576 3.373 6.406 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.332 2.040 6.954 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.847 3.563 7.807 1.00 0.00 C ATOM 405 CE2 TYR A 28 0.060 2.231 8.357 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.014 2.982 8.713 1.00 0.00 C ATOM 407 OH TYR A 28 -1.271 3.162 10.037 1.00 0.00 O ATOM 0 H TYR A 28 -1.358 4.828 2.854 1.00 0.00 H new ATOM 0 HA TYR A 28 0.238 4.560 4.440 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.079 1.963 4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.616 1.704 4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.221 3.823 5.665 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.179 1.447 6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.692 4.153 8.132 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.696 1.787 9.108 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.596 2.690 10.568 1.00 0.00 H new ATOM 417 N CYS A 29 1.482 3.713 1.765 1.00 0.00 N ATOM 418 CA CYS A 29 2.692 3.572 0.972 1.00 0.00 C ATOM 419 C CYS A 29 2.325 3.765 -0.502 1.00 0.00 C ATOM 420 O CYS A 29 1.296 4.362 -0.816 1.00 0.00 O ATOM 421 CB CYS A 29 3.376 2.226 1.218 1.00 0.00 C ATOM 422 SG CYS A 29 2.337 0.762 0.864 1.00 0.00 S ATOM 0 H CYS A 29 0.650 3.967 1.233 1.00 0.00 H new ATOM 0 HA CYS A 29 3.415 4.332 1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.275 2.173 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.698 2.183 2.258 1.00 0.00 H new ATOM 427 N THR A 30 3.186 3.250 -1.365 1.00 0.00 N ATOM 428 CA THR A 30 2.966 3.357 -2.797 1.00 0.00 C ATOM 429 C THR A 30 3.327 2.044 -3.492 1.00 0.00 C ATOM 430 O THR A 30 2.467 1.394 -4.084 1.00 0.00 O ATOM 431 CB THR A 30 3.766 4.557 -3.310 1.00 0.00 C ATOM 432 OG1 THR A 30 5.104 4.281 -2.902 1.00 0.00 O ATOM 433 CG2 THR A 30 3.413 5.853 -2.577 1.00 0.00 C ATOM 0 H THR A 30 4.039 2.757 -1.100 1.00 0.00 H new ATOM 0 HA THR A 30 1.914 3.529 -3.024 1.00 0.00 H new ATOM 0 HB THR A 30 3.586 4.684 -4.378 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.692 5.008 -3.195 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.009 6.672 -2.979 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.354 6.072 -2.715 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.624 5.739 -1.514 1.00 0.00 H new ATOM 441 N GLY A 31 4.602 1.692 -3.400 1.00 0.00 N ATOM 442 CA GLY A 31 5.087 0.468 -4.013 1.00 0.00 C ATOM 443 C GLY A 31 6.615 0.403 -3.970 1.00 0.00 C ATOM 444 O GLY A 31 7.293 1.221 -4.590 1.00 0.00 O ATOM 0 H GLY A 31 5.313 2.234 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.668 -0.394 -3.494 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.746 0.415 -5.047 1.00 0.00 H new ATOM 448 N LYS A 32 7.113 -0.580 -3.234 1.00 0.00 N ATOM 449 CA LYS A 32 8.548 -0.764 -3.103 1.00 0.00 C ATOM 450 C LYS A 32 9.183 0.545 -2.629 1.00 0.00 C ATOM 451 O LYS A 32 8.786 1.625 -3.062 1.00 0.00 O ATOM 452 CB LYS A 32 9.142 -1.298 -4.408 1.00 0.00 C ATOM 453 CG LYS A 32 9.467 -0.155 -5.371 1.00 0.00 C ATOM 454 CD LYS A 32 10.731 0.587 -4.932 1.00 0.00 C ATOM 455 CE LYS A 32 11.878 0.347 -5.916 1.00 0.00 C ATOM 456 NZ LYS A 32 13.184 0.517 -5.241 1.00 0.00 N ATOM 0 H LYS A 32 6.548 -1.257 -2.722 1.00 0.00 H new ATOM 0 HA LYS A 32 8.768 -1.519 -2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.047 -1.866 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.438 -1.985 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.604 -0.550 -6.378 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.628 0.540 -5.413 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.524 1.655 -4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.025 0.254 -3.937 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.805 -0.658 -6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.800 1.043 -6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.951 0.351 -5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.258 1.484 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.262 -0.164 -4.459 1.00 0.00 H new ATOM 470 N SER A 33 10.161 0.405 -1.745 1.00 0.00 N ATOM 471 CA SER A 33 10.856 1.562 -1.208 1.00 0.00 C ATOM 472 C SER A 33 10.093 2.119 -0.004 1.00 0.00 C ATOM 473 O SER A 33 10.701 2.590 0.955 1.00 0.00 O ATOM 474 CB SER A 33 11.026 2.646 -2.274 1.00 0.00 C ATOM 475 OG SER A 33 12.011 3.609 -1.905 1.00 0.00 O ATOM 0 H SER A 33 10.488 -0.493 -1.388 1.00 0.00 H new ATOM 0 HA SER A 33 11.849 1.246 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.308 2.183 -3.220 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.072 3.147 -2.436 1.00 0.00 H new ATOM 0 HG SER A 33 12.091 4.283 -2.612 1.00 0.00 H new ATOM 481 N CYS A 34 8.773 2.043 -0.093 1.00 0.00 N ATOM 482 CA CYS A 34 7.922 2.533 0.977 1.00 0.00 C ATOM 483 C CYS A 34 8.302 1.802 2.267 1.00 0.00 C ATOM 484 O CYS A 34 9.400 1.258 2.375 1.00 0.00 O ATOM 485 CB CYS A 34 6.438 2.363 0.642 1.00 0.00 C ATOM 486 SG CYS A 34 5.818 0.645 0.752 1.00 0.00 S ATOM 0 H CYS A 34 8.273 1.649 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 34 8.078 3.604 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.854 2.989 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.263 2.733 -0.368 1.00 0.00 H new ATOM 491 N ASP A 35 7.374 1.814 3.212 1.00 0.00 N ATOM 492 CA ASP A 35 7.599 1.159 4.489 1.00 0.00 C ATOM 493 C ASP A 35 6.372 1.358 5.382 1.00 0.00 C ATOM 494 O ASP A 35 6.451 2.030 6.409 1.00 0.00 O ATOM 495 CB ASP A 35 8.809 1.756 5.208 1.00 0.00 C ATOM 496 CG ASP A 35 9.520 0.807 6.176 1.00 0.00 C ATOM 497 OD1 ASP A 35 9.872 1.188 7.302 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.712 -0.387 5.726 1.00 0.00 O ATOM 0 H ASP A 35 6.465 2.267 3.119 1.00 0.00 H new ATOM 0 HA ASP A 35 7.779 0.101 4.299 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.527 2.093 4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.486 2.639 5.760 1.00 0.00 H new ATOM 504 N CYS A 36 5.268 0.762 4.957 1.00 0.00 N ATOM 505 CA CYS A 36 4.027 0.866 5.706 1.00 0.00 C ATOM 506 C CYS A 36 2.961 0.038 4.985 1.00 0.00 C ATOM 507 O CYS A 36 2.743 0.209 3.787 1.00 0.00 O ATOM 508 CB CYS A 36 3.594 2.323 5.884 1.00 0.00 C ATOM 509 SG CYS A 36 3.878 3.008 7.557 1.00 0.00 S ATOM 0 H CYS A 36 5.207 0.206 4.104 1.00 0.00 H new ATOM 0 HA CYS A 36 4.172 0.473 6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.128 2.937 5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.533 2.403 5.649 1.00 0.00 H new ATOM 514 N PRO A 37 2.307 -0.863 5.766 1.00 0.00 N ATOM 515 CA PRO A 37 1.268 -1.717 5.215 1.00 0.00 C ATOM 516 C PRO A 37 -0.023 -0.930 4.983 1.00 0.00 C ATOM 517 O PRO A 37 -0.263 0.083 5.639 1.00 0.00 O ATOM 518 CB PRO A 37 1.106 -2.840 6.226 1.00 0.00 C ATOM 519 CG PRO A 37 1.721 -2.330 7.519 1.00 0.00 C ATOM 520 CD PRO A 37 2.539 -1.093 7.189 1.00 0.00 C ATOM 0 HA PRO A 37 1.527 -2.116 4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.054 -3.090 6.366 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.607 -3.746 5.886 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.943 -2.091 8.244 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.352 -3.096 7.970 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.221 -0.238 7.785 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.597 -1.251 7.397 1.00 0.00 H new ATOM 528 N LEU A 38 -0.820 -1.425 4.048 1.00 0.00 N ATOM 529 CA LEU A 38 -2.080 -0.781 3.721 1.00 0.00 C ATOM 530 C LEU A 38 -3.222 -1.512 4.431 1.00 0.00 C ATOM 531 O LEU A 38 -4.088 -2.097 3.784 1.00 0.00 O ATOM 532 CB LEU A 38 -2.259 -0.691 2.204 1.00 0.00 C ATOM 533 CG LEU A 38 -1.206 -1.413 1.361 1.00 0.00 C ATOM 534 CD1 LEU A 38 -1.820 -1.967 0.073 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.010 -0.501 1.079 1.00 0.00 C ATOM 0 H LEU A 38 -0.617 -2.265 3.506 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.085 0.248 4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.239 -1.094 1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.264 0.361 1.920 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.835 -2.264 1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -1.050 -2.475 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.612 -2.673 0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.235 -1.148 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.724 -1.038 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.346 0.383 0.536 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.446 -0.197 2.021 1.00 0.00 H new ATOM 547 N TYR A 39 -3.183 -1.454 5.755 1.00 0.00 N ATOM 548 CA TYR A 39 -4.204 -2.104 6.562 1.00 0.00 C ATOM 549 C TYR A 39 -5.130 -1.073 7.210 1.00 0.00 C ATOM 550 O TYR A 39 -4.679 -0.224 7.977 1.00 0.00 O ATOM 551 CB TYR A 39 -3.455 -2.861 7.659 1.00 0.00 C ATOM 552 CG TYR A 39 -4.354 -3.726 8.544 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.310 -4.539 7.971 1.00 0.00 C ATOM 554 CD2 TYR A 39 -4.211 -3.690 9.917 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.157 -5.353 8.803 1.00 0.00 C ATOM 556 CE2 TYR A 39 -5.059 -4.505 10.750 1.00 0.00 C ATOM 557 CZ TYR A 39 -5.989 -5.295 10.153 1.00 0.00 C ATOM 558 OH TYR A 39 -6.790 -6.064 10.939 1.00 0.00 O ATOM 0 H TYR A 39 -2.462 -0.968 6.288 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.819 -2.760 5.947 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.699 -3.496 7.197 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.928 -2.143 8.287 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.423 -4.565 6.897 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -3.464 -3.052 10.366 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.908 -5.995 8.367 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -4.957 -4.488 11.825 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.558 -5.922 11.880 1.00 0.00 H new ATOM 568 N PRO A 40 -6.441 -1.182 6.867 1.00 0.00 N ATOM 569 CA PRO A 40 -7.434 -0.270 7.408 1.00 0.00 C ATOM 570 C PRO A 40 -7.751 -0.605 8.867 1.00 0.00 C ATOM 571 O PRO A 40 -8.865 -1.019 9.184 1.00 0.00 O ATOM 572 CB PRO A 40 -8.638 -0.412 6.490 1.00 0.00 C ATOM 573 CG PRO A 40 -8.450 -1.727 5.754 1.00 0.00 C ATOM 574 CD PRO A 40 -7.011 -2.175 5.962 1.00 0.00 C ATOM 0 HA PRO A 40 -7.087 0.763 7.433 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.566 -0.414 7.061 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.696 0.422 5.790 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.143 -2.479 6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.662 -1.604 4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.966 -3.175 6.393 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.467 -2.209 5.018 1.00 0.00 H new ATOM 582 N GLY A 41 -6.751 -0.414 9.715 1.00 0.00 N ATOM 583 CA GLY A 41 -6.909 -0.690 11.132 1.00 0.00 C ATOM 584 C GLY A 41 -5.661 -0.275 11.914 1.00 0.00 C ATOM 585 O GLY A 41 -5.696 -0.181 13.141 1.00 0.00 O ATOM 0 H GLY A 41 -5.828 -0.071 9.447 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.778 -0.155 11.516 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.099 -1.753 11.280 1.00 0.00 H new TER 589 GLY A 41