USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 84 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 25 SER OG : rot 180:sc= 0.415 USER MOD Set 1.2: A 32 LYS NZ :NH3+ -174:sc= -0.0518 (180deg=-0.579) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= 0.162 (180deg=0.0282) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.361 USER MOD Single : A 18 THR OG1 : rot -18:sc= 0.645 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.643 X(o=-0.64,f=-0.56) USER MOD Single : A 35 SER OG : rot 180:sc= 0.048 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.326 USER MOD Single : A 37 TYR OH : rot 16:sc= 0.197 USER MOD Single : A 38 THR OG1 : rot -170:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -163:sc=-0.00902 (180deg=-0.241) USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= -0.522 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.291 -2.120 1.757 1.00 0.00 N ATOM 2 CA ALA A 1 1.765 -1.115 0.826 1.00 0.00 C ATOM 3 C ALA A 1 2.706 -0.729 -0.311 1.00 0.00 C ATOM 4 O ALA A 1 3.889 -0.443 -0.104 1.00 0.00 O ATOM 5 CB ALA A 1 1.336 0.119 1.608 1.00 0.00 C ATOM 0 H1 ALA A 1 1.582 -2.317 2.492 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.504 -2.996 1.238 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.160 -1.761 2.201 1.00 0.00 H new ATOM 0 HA ALA A 1 0.913 -1.580 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.945 0.868 0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.562 -0.155 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.194 0.529 2.141 1.00 0.00 H new ATOM 9 N ALA A 2 2.140 -0.654 -1.506 1.00 0.00 N ATOM 10 CA ALA A 2 2.877 -0.372 -2.750 1.00 0.00 C ATOM 11 C ALA A 2 2.839 1.115 -3.100 1.00 0.00 C ATOM 12 O ALA A 2 1.795 1.760 -2.999 1.00 0.00 O ATOM 13 CB ALA A 2 2.289 -1.198 -3.884 1.00 0.00 C ATOM 0 H ALA A 2 1.139 -0.788 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 2 3.922 -0.645 -2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.833 -0.991 -4.805 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.373 -2.258 -3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.239 -0.938 -4.017 1.00 0.00 H new ATOM 15 N CYS A 3 4.005 1.624 -3.489 1.00 0.00 N ATOM 16 CA CYS A 3 4.198 3.043 -3.850 1.00 0.00 C ATOM 17 C CYS A 3 5.042 3.238 -5.109 1.00 0.00 C ATOM 18 O CYS A 3 5.940 2.465 -5.442 1.00 0.00 O ATOM 19 CB CYS A 3 4.821 3.794 -2.672 1.00 0.00 C ATOM 20 SG CYS A 3 6.511 3.274 -2.213 1.00 0.00 S ATOM 0 H CYS A 3 4.855 1.066 -3.566 1.00 0.00 H new ATOM 0 HA CYS A 3 3.213 3.450 -4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.839 4.857 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.174 3.673 -1.803 1.00 0.00 H new ATOM 22 N LYS A 4 4.774 4.389 -5.733 1.00 0.00 N ATOM 23 CA LYS A 4 5.452 4.875 -6.936 1.00 0.00 C ATOM 24 C LYS A 4 6.581 5.840 -6.580 1.00 0.00 C ATOM 25 O LYS A 4 6.462 6.639 -5.650 1.00 0.00 O ATOM 26 CB LYS A 4 4.436 5.549 -7.859 1.00 0.00 C ATOM 27 CG LYS A 4 3.460 4.536 -8.457 1.00 0.00 C ATOM 28 CD LYS A 4 2.484 5.222 -9.419 1.00 0.00 C ATOM 29 CE LYS A 4 1.577 4.192 -10.098 1.00 0.00 C ATOM 30 NZ LYS A 4 0.663 4.884 -11.009 1.00 0.00 N ATOM 0 H LYS A 4 4.053 5.030 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 4 5.897 4.025 -7.454 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.882 6.304 -7.301 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.961 6.067 -8.662 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.013 3.760 -8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.905 4.044 -7.658 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.877 5.945 -8.874 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.040 5.777 -10.174 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.177 3.467 -10.647 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.012 3.637 -9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.397 4.245 -11.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.191 5.173 -10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.133 5.726 -11.399 1.00 0.00 H new ATOM 35 N CYS A 5 7.636 5.791 -7.396 1.00 0.00 N ATOM 36 CA CYS A 5 8.919 6.432 -7.087 1.00 0.00 C ATOM 37 C CYS A 5 9.389 7.563 -8.008 1.00 0.00 C ATOM 38 O CYS A 5 9.454 7.423 -9.224 1.00 0.00 O ATOM 39 CB CYS A 5 10.028 5.379 -7.109 1.00 0.00 C ATOM 40 SG CYS A 5 9.722 3.976 -5.967 1.00 0.00 S ATOM 0 H CYS A 5 7.626 5.305 -8.293 1.00 0.00 H new ATOM 0 HA CYS A 5 8.734 6.888 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.135 4.995 -8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.974 5.852 -6.846 1.00 0.00 H new ATOM 42 N ASP A 6 10.017 8.529 -7.335 1.00 0.00 N ATOM 43 CA ASP A 6 10.732 9.625 -7.985 1.00 0.00 C ATOM 44 C ASP A 6 12.101 9.220 -8.535 1.00 0.00 C ATOM 45 O ASP A 6 12.446 9.577 -9.655 1.00 0.00 O ATOM 46 CB ASP A 6 10.856 10.853 -7.081 1.00 0.00 C ATOM 47 CG ASP A 6 9.505 11.529 -6.828 1.00 0.00 C ATOM 48 OD1 ASP A 6 8.776 11.776 -7.804 1.00 0.00 O ATOM 49 OD2 ASP A 6 9.195 11.684 -5.628 1.00 0.00 O ATOM 0 H ASP A 6 10.043 8.572 -6.316 1.00 0.00 H new ATOM 0 HA ASP A 6 10.115 9.894 -8.842 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.295 10.557 -6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.538 11.570 -7.538 1.00 0.00 H new ATOM 51 N ASP A 7 12.793 8.324 -7.815 1.00 0.00 N ATOM 52 CA ASP A 7 14.075 7.718 -8.189 1.00 0.00 C ATOM 53 C ASP A 7 13.898 6.591 -9.214 1.00 0.00 C ATOM 54 O ASP A 7 14.644 5.616 -9.273 1.00 0.00 O ATOM 55 CB ASP A 7 14.761 7.195 -6.929 1.00 0.00 C ATOM 56 CG ASP A 7 15.145 8.285 -5.931 1.00 0.00 C ATOM 57 OD1 ASP A 7 14.254 8.702 -5.164 1.00 0.00 O ATOM 58 OD2 ASP A 7 16.315 8.724 -5.999 1.00 0.00 O ATOM 0 H ASP A 7 12.455 7.988 -6.913 1.00 0.00 H new ATOM 0 HA ASP A 7 14.695 8.480 -8.661 1.00 0.00 H new ATOM 0 HB2 ASP A 7 14.099 6.483 -6.436 1.00 0.00 H new ATOM 0 HB3 ASP A 7 15.659 6.648 -7.217 1.00 0.00 H new ATOM 60 N GLU A 8 12.986 6.866 -10.143 1.00 0.00 N ATOM 61 CA GLU A 8 12.447 5.972 -11.180 1.00 0.00 C ATOM 62 C GLU A 8 11.877 6.842 -12.303 1.00 0.00 C ATOM 63 O GLU A 8 12.392 6.837 -13.418 1.00 0.00 O ATOM 64 CB GLU A 8 11.394 5.077 -10.527 1.00 0.00 C ATOM 65 CG GLU A 8 10.651 4.156 -11.497 1.00 0.00 C ATOM 66 CD GLU A 8 9.421 3.508 -10.861 1.00 0.00 C ATOM 67 OE1 GLU A 8 8.749 4.162 -10.030 1.00 0.00 O ATOM 68 OE2 GLU A 8 9.078 2.402 -11.328 1.00 0.00 O ATOM 0 H GLU A 8 12.567 7.794 -10.200 1.00 0.00 H new ATOM 0 HA GLU A 8 13.208 5.325 -11.616 1.00 0.00 H new ATOM 0 HB2 GLU A 8 11.878 4.466 -9.765 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.667 5.708 -10.016 1.00 0.00 H new ATOM 0 HG2 GLU A 8 10.345 4.727 -12.373 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.329 3.377 -11.845 1.00 0.00 H new ATOM 70 N GLY A 9 10.827 7.584 -11.973 1.00 0.00 N ATOM 71 CA GLY A 9 10.221 8.596 -12.842 1.00 0.00 C ATOM 72 C GLY A 9 10.080 9.899 -12.055 1.00 0.00 C ATOM 73 O GLY A 9 9.460 9.868 -10.989 1.00 0.00 O ATOM 0 H GLY A 9 10.358 7.499 -11.071 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.839 8.754 -13.726 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.245 8.258 -13.191 1.00 0.00 H new ATOM 75 N PRO A 10 10.528 11.038 -12.591 1.00 0.00 N ATOM 76 CA PRO A 10 10.532 12.320 -11.878 1.00 0.00 C ATOM 77 C PRO A 10 9.167 12.729 -11.307 1.00 0.00 C ATOM 78 O PRO A 10 9.100 13.383 -10.264 1.00 0.00 O ATOM 79 CB PRO A 10 11.087 13.345 -12.876 1.00 0.00 C ATOM 80 CG PRO A 10 10.799 12.721 -14.240 1.00 0.00 C ATOM 81 CD PRO A 10 10.974 11.218 -13.981 1.00 0.00 C ATOM 0 HA PRO A 10 11.152 12.249 -10.984 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.598 14.313 -12.768 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.155 13.509 -12.729 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.792 12.956 -14.586 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.490 13.082 -15.002 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.377 10.623 -14.671 1.00 0.00 H new ATOM 0 HD3 PRO A 10 12.012 10.910 -14.110 1.00 0.00 H new ATOM 82 N ASP A 11 8.100 12.359 -12.007 1.00 0.00 N ATOM 83 CA ASP A 11 6.743 12.417 -11.464 1.00 0.00 C ATOM 84 C ASP A 11 6.327 11.007 -11.028 1.00 0.00 C ATOM 85 O ASP A 11 6.098 10.145 -11.877 1.00 0.00 O ATOM 86 CB ASP A 11 5.783 12.986 -12.517 1.00 0.00 C ATOM 87 CG ASP A 11 4.369 13.235 -11.982 1.00 0.00 C ATOM 88 OD1 ASP A 11 3.846 12.375 -11.244 1.00 0.00 O ATOM 89 OD2 ASP A 11 3.835 14.326 -12.313 1.00 0.00 O ATOM 0 H ASP A 11 8.149 12.011 -12.965 1.00 0.00 H new ATOM 0 HA ASP A 11 6.709 13.077 -10.597 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.189 13.923 -12.899 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.728 12.295 -13.359 1.00 0.00 H new ATOM 91 N ILE A 12 6.251 10.814 -9.714 1.00 0.00 N ATOM 92 CA ILE A 12 5.738 9.600 -9.074 1.00 0.00 C ATOM 93 C ILE A 12 4.580 8.893 -9.775 1.00 0.00 C ATOM 94 O ILE A 12 4.691 7.718 -10.134 1.00 0.00 O ATOM 95 CB ILE A 12 5.384 9.779 -7.600 1.00 0.00 C ATOM 96 CG1 ILE A 12 4.559 11.032 -7.314 1.00 0.00 C ATOM 97 CG2 ILE A 12 6.642 9.678 -6.738 1.00 0.00 C ATOM 98 CD1 ILE A 12 3.762 10.944 -6.008 1.00 0.00 C ATOM 0 H ILE A 12 6.554 11.519 -9.042 1.00 0.00 H new ATOM 0 HA ILE A 12 6.605 8.946 -9.169 1.00 0.00 H new ATOM 0 HB ILE A 12 4.721 8.959 -7.324 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.224 11.895 -7.269 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.871 11.203 -8.142 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.376 9.807 -5.689 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.101 8.699 -6.878 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.348 10.455 -7.032 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.198 11.865 -5.863 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.073 10.101 -6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.447 10.803 -5.172 1.00 0.00 H new ATOM 100 N ARG A 13 3.547 9.650 -10.128 1.00 0.00 N ATOM 101 CA ARG A 13 2.319 9.132 -10.741 1.00 0.00 C ATOM 102 C ARG A 13 2.523 8.457 -12.102 1.00 0.00 C ATOM 103 O ARG A 13 1.811 7.509 -12.448 1.00 0.00 O ATOM 104 CB ARG A 13 1.258 10.223 -10.834 1.00 0.00 C ATOM 105 CG ARG A 13 0.745 10.618 -9.448 1.00 0.00 C ATOM 106 CD ARG A 13 -0.310 11.726 -9.495 1.00 0.00 C ATOM 107 NE ARG A 13 -1.546 11.249 -10.128 1.00 0.00 N ATOM 108 CZ ARG A 13 -2.552 12.018 -10.559 1.00 0.00 C ATOM 109 NH1 ARG A 13 -2.549 13.353 -10.443 1.00 0.00 N ATOM 110 NH2 ARG A 13 -3.629 11.454 -11.129 1.00 0.00 N ATOM 0 H ARG A 13 3.535 10.661 -9.995 1.00 0.00 H new ATOM 0 HA ARG A 13 1.974 8.342 -10.074 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.675 11.098 -11.333 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.427 9.874 -11.446 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.321 9.741 -8.960 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.584 10.949 -8.836 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.525 12.072 -8.484 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.080 12.581 -10.048 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.646 10.241 -10.250 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.755 13.826 -10.010 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.340 13.897 -10.787 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.679 10.441 -11.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.397 12.039 -11.458 1.00 0.00 H new ATOM 117 N THR A 14 3.555 8.892 -12.806 1.00 0.00 N ATOM 118 CA THR A 14 3.980 8.332 -14.097 1.00 0.00 C ATOM 119 C THR A 14 5.316 7.595 -13.962 1.00 0.00 C ATOM 120 O THR A 14 6.282 7.873 -14.672 1.00 0.00 O ATOM 121 CB THR A 14 4.051 9.448 -15.150 1.00 0.00 C ATOM 122 OG1 THR A 14 4.866 10.507 -14.657 1.00 0.00 O ATOM 123 CG2 THR A 14 2.667 9.938 -15.579 1.00 0.00 C ATOM 0 H THR A 14 4.142 9.665 -12.494 1.00 0.00 H new ATOM 0 HA THR A 14 3.243 7.599 -14.426 1.00 0.00 H new ATOM 0 HB THR A 14 4.507 9.042 -16.053 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.915 11.221 -15.327 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.775 10.726 -16.324 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.104 9.109 -16.007 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.134 10.329 -14.712 1.00 0.00 H new ATOM 126 N ALA A 15 5.396 6.795 -12.908 1.00 0.00 N ATOM 127 CA ALA A 15 6.531 5.910 -12.588 1.00 0.00 C ATOM 128 C ALA A 15 6.030 4.535 -12.160 1.00 0.00 C ATOM 129 O ALA A 15 5.277 4.458 -11.178 1.00 0.00 O ATOM 130 CB ALA A 15 7.367 6.566 -11.487 1.00 0.00 C ATOM 0 H ALA A 15 4.647 6.735 -12.218 1.00 0.00 H new ATOM 0 HA ALA A 15 7.154 5.767 -13.471 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.211 5.923 -11.239 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.736 7.530 -11.836 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.750 6.713 -10.600 1.00 0.00 H new ATOM 132 N PRO A 16 6.387 3.468 -12.859 1.00 0.00 N ATOM 133 CA PRO A 16 5.855 2.119 -12.626 1.00 0.00 C ATOM 134 C PRO A 16 6.361 1.403 -11.381 1.00 0.00 C ATOM 135 O PRO A 16 7.116 0.430 -11.410 1.00 0.00 O ATOM 136 CB PRO A 16 6.152 1.363 -13.925 1.00 0.00 C ATOM 137 CG PRO A 16 7.438 2.012 -14.428 1.00 0.00 C ATOM 138 CD PRO A 16 7.261 3.491 -14.048 1.00 0.00 C ATOM 0 HA PRO A 16 4.790 2.173 -12.400 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.284 0.296 -13.747 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.341 1.468 -14.645 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.319 1.578 -13.955 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.558 1.885 -15.504 1.00 0.00 H new ATOM 0 HD2 PRO A 16 8.219 3.961 -13.826 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.809 4.058 -14.862 1.00 0.00 H new ATOM 139 N LEU A 17 5.854 1.889 -10.248 1.00 0.00 N ATOM 140 CA LEU A 17 6.007 1.357 -8.896 1.00 0.00 C ATOM 141 C LEU A 17 7.447 1.393 -8.370 1.00 0.00 C ATOM 142 O LEU A 17 7.945 2.447 -8.001 1.00 0.00 O ATOM 143 CB LEU A 17 5.316 -0.009 -8.840 1.00 0.00 C ATOM 144 CG LEU A 17 4.524 -0.232 -7.544 1.00 0.00 C ATOM 145 CD1 LEU A 17 3.408 -1.246 -7.805 1.00 0.00 C ATOM 146 CD2 LEU A 17 5.426 -0.720 -6.411 1.00 0.00 C ATOM 0 H LEU A 17 5.280 2.732 -10.254 1.00 0.00 H new ATOM 0 HA LEU A 17 5.507 2.014 -8.184 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.642 -0.103 -9.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.066 -0.793 -8.939 1.00 0.00 H new ATOM 0 HG LEU A 17 4.095 0.720 -7.233 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.842 -1.408 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.743 -0.864 -8.579 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.843 -2.189 -8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.831 -0.867 -5.510 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.891 -1.664 -6.697 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.201 0.022 -6.217 1.00 0.00 H new ATOM 148 N THR A 18 8.160 0.268 -8.471 1.00 0.00 N ATOM 149 CA THR A 18 9.470 -0.009 -7.878 1.00 0.00 C ATOM 150 C THR A 18 9.692 0.322 -6.403 1.00 0.00 C ATOM 151 O THR A 18 10.826 0.232 -5.932 1.00 0.00 O ATOM 152 CB THR A 18 10.658 0.531 -8.689 1.00 0.00 C ATOM 153 OG1 THR A 18 10.665 1.958 -8.723 1.00 0.00 O ATOM 154 CG2 THR A 18 10.737 -0.078 -10.088 1.00 0.00 C ATOM 0 H THR A 18 7.813 -0.528 -9.006 1.00 0.00 H new ATOM 0 HA THR A 18 9.436 -1.097 -7.925 1.00 0.00 H new ATOM 0 HB THR A 18 11.563 0.216 -8.169 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.779 2.295 -8.476 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.594 0.338 -10.618 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.849 -1.159 -10.008 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.824 0.152 -10.637 1.00 0.00 H new ATOM 157 N GLY A 19 8.635 0.640 -5.660 1.00 0.00 N ATOM 158 CA GLY A 19 8.729 0.972 -4.237 1.00 0.00 C ATOM 159 C GLY A 19 7.644 0.391 -3.338 1.00 0.00 C ATOM 160 O GLY A 19 6.478 0.230 -3.705 1.00 0.00 O ATOM 0 H GLY A 19 7.684 0.675 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.697 0.632 -3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.713 2.057 -4.136 1.00 0.00 H new ATOM 162 N THR A 20 8.054 0.207 -2.083 1.00 0.00 N ATOM 163 CA THR A 20 7.193 -0.197 -0.955 1.00 0.00 C ATOM 164 C THR A 20 7.264 0.918 0.095 1.00 0.00 C ATOM 165 O THR A 20 8.285 1.573 0.295 1.00 0.00 O ATOM 166 CB THR A 20 7.685 -1.517 -0.363 1.00 0.00 C ATOM 167 OG1 THR A 20 7.855 -2.466 -1.410 1.00 0.00 O ATOM 168 CG2 THR A 20 6.729 -2.092 0.680 1.00 0.00 C ATOM 0 H THR A 20 9.027 0.338 -1.807 1.00 0.00 H new ATOM 0 HA THR A 20 6.165 -0.345 -1.287 1.00 0.00 H new ATOM 0 HB THR A 20 8.630 -1.312 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.172 -3.314 -1.035 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.131 -3.029 1.065 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.615 -1.382 1.499 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.757 -2.275 0.221 1.00 0.00 H new ATOM 171 N VAL A 21 6.101 1.185 0.685 1.00 0.00 N ATOM 172 CA VAL A 21 5.920 2.181 1.747 1.00 0.00 C ATOM 173 C VAL A 21 6.528 1.600 3.032 1.00 0.00 C ATOM 174 O VAL A 21 5.985 0.682 3.641 1.00 0.00 O ATOM 175 CB VAL A 21 4.446 2.544 1.941 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.304 3.721 2.903 1.00 0.00 C ATOM 177 CG2 VAL A 21 3.755 2.952 0.644 1.00 0.00 C ATOM 0 H VAL A 21 5.236 0.706 0.435 1.00 0.00 H new ATOM 0 HA VAL A 21 6.423 3.109 1.476 1.00 0.00 H new ATOM 0 HB VAL A 21 3.976 1.641 2.332 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.249 3.964 3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.732 3.455 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.830 4.586 2.500 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.713 3.197 0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.257 3.823 0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.801 2.128 -0.068 1.00 0.00 H new ATOM 179 N ASP A 22 7.703 2.127 3.355 1.00 0.00 N ATOM 180 CA ASP A 22 8.528 1.665 4.485 1.00 0.00 C ATOM 181 C ASP A 22 8.265 2.542 5.706 1.00 0.00 C ATOM 182 O ASP A 22 8.311 3.771 5.652 1.00 0.00 O ATOM 183 CB ASP A 22 10.005 1.722 4.070 1.00 0.00 C ATOM 184 CG ASP A 22 10.935 0.816 4.867 1.00 0.00 C ATOM 185 OD1 ASP A 22 10.529 0.333 5.942 1.00 0.00 O ATOM 186 OD2 ASP A 22 12.030 0.531 4.328 1.00 0.00 O ATOM 0 H ASP A 22 8.123 2.899 2.837 1.00 0.00 H new ATOM 0 HA ASP A 22 8.273 0.638 4.748 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.081 1.457 3.015 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.354 2.750 4.166 1.00 0.00 H new ATOM 188 N LEU A 23 7.919 1.837 6.780 1.00 0.00 N ATOM 189 CA LEU A 23 7.519 2.403 8.084 1.00 0.00 C ATOM 190 C LEU A 23 8.621 3.303 8.641 1.00 0.00 C ATOM 191 O LEU A 23 9.750 2.882 8.868 1.00 0.00 O ATOM 192 CB LEU A 23 7.191 1.218 9.005 1.00 0.00 C ATOM 193 CG LEU A 23 6.385 1.632 10.239 1.00 0.00 C ATOM 194 CD1 LEU A 23 5.449 0.486 10.643 1.00 0.00 C ATOM 195 CD2 LEU A 23 7.290 2.029 11.406 1.00 0.00 C ATOM 0 H LEU A 23 7.906 0.817 6.775 1.00 0.00 H new ATOM 0 HA LEU A 23 6.640 3.041 7.993 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.629 0.472 8.443 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.119 0.744 9.325 1.00 0.00 H new ATOM 0 HG LEU A 23 5.795 2.512 9.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.874 0.778 11.522 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.768 0.265 9.821 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.039 -0.401 10.874 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.677 2.316 12.261 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.922 1.184 11.680 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.917 2.870 11.111 1.00 0.00 H new ATOM 197 N GLY A 24 8.240 4.566 8.820 1.00 0.00 N ATOM 198 CA GLY A 24 9.144 5.663 9.211 1.00 0.00 C ATOM 199 C GLY A 24 9.963 6.109 8.000 1.00 0.00 C ATOM 200 O GLY A 24 9.558 6.952 7.211 1.00 0.00 O ATOM 0 H GLY A 24 7.274 4.869 8.696 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.567 6.501 9.601 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.808 5.333 10.010 1.00 0.00 H new ATOM 202 N SER A 25 11.009 5.309 7.772 1.00 0.00 N ATOM 203 CA SER A 25 12.018 5.531 6.724 1.00 0.00 C ATOM 204 C SER A 25 12.480 4.180 6.158 1.00 0.00 C ATOM 205 O SER A 25 11.858 3.144 6.394 1.00 0.00 O ATOM 206 CB SER A 25 13.172 6.329 7.323 1.00 0.00 C ATOM 207 OG SER A 25 14.075 6.756 6.294 1.00 0.00 O ATOM 0 H SER A 25 11.185 4.468 8.322 1.00 0.00 H new ATOM 0 HA SER A 25 11.600 6.102 5.895 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.784 7.196 7.857 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.705 5.718 8.052 1.00 0.00 H new ATOM 0 HG SER A 25 14.809 7.268 6.694 1.00 0.00 H new ATOM 210 N CYS A 26 13.537 4.212 5.349 1.00 0.00 N ATOM 211 CA CYS A 26 14.192 3.028 4.787 1.00 0.00 C ATOM 212 C CYS A 26 14.863 2.165 5.864 1.00 0.00 C ATOM 213 O CYS A 26 15.597 2.657 6.726 1.00 0.00 O ATOM 214 CB CYS A 26 15.254 3.439 3.769 1.00 0.00 C ATOM 215 SG CYS A 26 14.591 3.989 2.153 1.00 0.00 S ATOM 0 H CYS A 26 13.975 5.086 5.057 1.00 0.00 H new ATOM 0 HA CYS A 26 13.409 2.440 4.308 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.853 4.244 4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.925 2.596 3.603 1.00 0.00 H new ATOM 217 N ASN A 27 14.531 0.877 5.790 1.00 0.00 N ATOM 218 CA ASN A 27 15.091 -0.171 6.639 1.00 0.00 C ATOM 219 C ASN A 27 16.521 -0.518 6.232 1.00 0.00 C ATOM 220 O ASN A 27 17.036 -0.096 5.193 1.00 0.00 O ATOM 221 CB ASN A 27 14.172 -1.396 6.519 1.00 0.00 C ATOM 222 CG ASN A 27 14.458 -2.458 7.573 1.00 0.00 C ATOM 223 OD1 ASN A 27 14.308 -2.245 8.778 1.00 0.00 O ATOM 224 ND2 ASN A 27 15.151 -3.535 7.210 1.00 0.00 N ATOM 0 H ASN A 27 13.847 0.525 5.120 1.00 0.00 H new ATOM 0 HA ASN A 27 15.141 0.172 7.672 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.134 -1.075 6.606 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.288 -1.835 5.528 1.00 0.00 H new ATOM 0 HD21 ASN A 27 15.539 -4.155 7.921 1.00 0.00 H new ATOM 0 HD22 ASN A 27 15.294 -3.740 6.221 1.00 0.00 H new ATOM 228 N ALA A 28 17.186 -1.317 7.077 1.00 0.00 N ATOM 229 CA ALA A 28 18.502 -1.895 6.784 1.00 0.00 C ATOM 230 C ALA A 28 18.475 -2.685 5.472 1.00 0.00 C ATOM 231 O ALA A 28 17.581 -3.500 5.254 1.00 0.00 O ATOM 232 CB ALA A 28 18.916 -2.807 7.948 1.00 0.00 C ATOM 0 H ALA A 28 16.821 -1.582 7.992 1.00 0.00 H new ATOM 0 HA ALA A 28 19.228 -1.090 6.670 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.894 -3.242 7.740 1.00 0.00 H new ATOM 0 HB2 ALA A 28 18.967 -2.223 8.867 1.00 0.00 H new ATOM 0 HB3 ALA A 28 18.182 -3.604 8.065 1.00 0.00 H new ATOM 234 N GLY A 29 19.361 -2.254 4.576 1.00 0.00 N ATOM 235 CA GLY A 29 19.491 -2.786 3.216 1.00 0.00 C ATOM 236 C GLY A 29 18.428 -2.293 2.228 1.00 0.00 C ATOM 237 O GLY A 29 18.039 -3.006 1.309 1.00 0.00 O ATOM 0 H GLY A 29 20.026 -1.507 4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.476 -2.522 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.448 -3.874 3.261 1.00 0.00 H new ATOM 239 N TRP A 30 17.936 -1.079 2.459 1.00 0.00 N ATOM 240 CA TRP A 30 16.937 -0.421 1.593 1.00 0.00 C ATOM 241 C TRP A 30 17.419 0.936 1.079 1.00 0.00 C ATOM 242 O TRP A 30 18.104 1.695 1.768 1.00 0.00 O ATOM 243 CB TRP A 30 15.626 -0.276 2.360 1.00 0.00 C ATOM 244 CG TRP A 30 14.820 -1.574 2.520 1.00 0.00 C ATOM 245 CD1 TRP A 30 15.216 -2.677 3.139 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.521 -1.791 2.090 1.00 0.00 C ATOM 247 NE1 TRP A 30 14.237 -3.584 3.121 1.00 0.00 N ATOM 248 CE2 TRP A 30 13.181 -3.076 2.507 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.585 -1.005 1.426 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.926 -3.602 2.233 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.326 -1.530 1.143 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.998 -2.819 1.554 1.00 0.00 C ATOM 0 H TRP A 30 18.216 -0.511 3.258 1.00 0.00 H new ATOM 0 HA TRP A 30 16.782 -1.047 0.715 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.844 0.123 3.351 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.004 0.460 1.850 1.00 0.00 H new ATOM 0 HD1 TRP A 30 16.186 -2.821 3.591 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.294 -4.522 3.518 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.832 0.004 1.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.673 -4.605 2.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.603 -0.936 0.604 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.015 -3.214 1.344 1.00 0.00 H new ATOM 255 N GLU A 31 16.961 1.246 -0.135 1.00 0.00 N ATOM 256 CA GLU A 31 17.320 2.433 -0.923 1.00 0.00 C ATOM 257 C GLU A 31 16.115 3.360 -1.088 1.00 0.00 C ATOM 258 O GLU A 31 15.004 2.921 -1.387 1.00 0.00 O ATOM 259 CB GLU A 31 17.777 1.920 -2.287 1.00 0.00 C ATOM 260 CG GLU A 31 18.393 3.000 -3.187 1.00 0.00 C ATOM 261 CD GLU A 31 18.707 2.479 -4.598 1.00 0.00 C ATOM 262 OE1 GLU A 31 19.215 1.347 -4.705 1.00 0.00 O ATOM 263 OE2 GLU A 31 18.469 3.263 -5.536 1.00 0.00 O ATOM 0 H GLU A 31 16.295 0.647 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 31 18.103 3.007 -0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.508 1.125 -2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.924 1.476 -2.801 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.707 3.844 -3.259 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.309 3.372 -2.728 1.00 0.00 H new ATOM 265 N LYS A 32 16.375 4.660 -0.955 1.00 0.00 N ATOM 266 CA LYS A 32 15.357 5.710 -1.100 1.00 0.00 C ATOM 267 C LYS A 32 14.854 5.888 -2.539 1.00 0.00 C ATOM 268 O LYS A 32 15.511 6.452 -3.409 1.00 0.00 O ATOM 269 CB LYS A 32 15.854 7.033 -0.509 1.00 0.00 C ATOM 270 CG LYS A 32 15.854 6.934 1.017 1.00 0.00 C ATOM 271 CD LYS A 32 16.153 8.252 1.735 1.00 0.00 C ATOM 272 CE LYS A 32 15.914 8.114 3.240 1.00 0.00 C ATOM 273 NZ LYS A 32 14.495 7.862 3.514 1.00 0.00 N ATOM 0 H LYS A 32 17.305 5.021 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 32 14.490 5.376 -0.530 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.858 7.252 -0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.213 7.853 -0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.881 6.568 1.345 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.593 6.193 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.186 8.546 1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.520 9.043 1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.518 7.298 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.233 9.023 3.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.333 7.872 4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.918 8.602 3.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.227 6.933 3.130 1.00 0.00 H new ATOM 278 N CYS A 33 13.622 5.420 -2.709 1.00 0.00 N ATOM 279 CA CYS A 33 12.893 5.414 -3.993 1.00 0.00 C ATOM 280 C CYS A 33 12.146 6.726 -4.239 1.00 0.00 C ATOM 281 O CYS A 33 11.953 7.165 -5.369 1.00 0.00 O ATOM 282 CB CYS A 33 11.941 4.215 -3.910 1.00 0.00 C ATOM 283 SG CYS A 33 11.606 3.362 -5.498 1.00 0.00 S ATOM 0 H CYS A 33 13.080 5.021 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 33 13.575 5.326 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.357 3.491 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.993 4.554 -3.493 1.00 0.00 H new ATOM 285 N ALA A 34 11.544 7.218 -3.162 1.00 0.00 N ATOM 286 CA ALA A 34 11.035 8.582 -2.967 1.00 0.00 C ATOM 287 C ALA A 34 11.104 8.827 -1.451 1.00 0.00 C ATOM 288 O ALA A 34 10.336 8.277 -0.672 1.00 0.00 O ATOM 289 CB ALA A 34 9.608 8.744 -3.497 1.00 0.00 C ATOM 0 H ALA A 34 11.385 6.636 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 34 11.627 9.309 -3.523 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.273 9.768 -3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.589 8.524 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.945 8.056 -2.973 1.00 0.00 H new ATOM 291 N SER A 35 12.197 9.491 -1.091 1.00 0.00 N ATOM 292 CA SER A 35 12.669 9.770 0.276 1.00 0.00 C ATOM 293 C SER A 35 11.601 10.097 1.332 1.00 0.00 C ATOM 294 O SER A 35 11.791 9.834 2.515 1.00 0.00 O ATOM 295 CB SER A 35 13.642 10.952 0.225 1.00 0.00 C ATOM 296 OG SER A 35 14.561 10.736 -0.859 1.00 0.00 O ATOM 0 H SER A 35 12.828 9.880 -1.792 1.00 0.00 H new ATOM 0 HA SER A 35 13.118 8.831 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.098 11.885 0.081 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.182 11.040 1.168 1.00 0.00 H new ATOM 0 HG SER A 35 15.191 11.485 -0.908 1.00 0.00 H new ATOM 299 N TYR A 36 10.531 10.727 0.854 1.00 0.00 N ATOM 300 CA TYR A 36 9.354 11.126 1.640 1.00 0.00 C ATOM 301 C TYR A 36 8.100 10.694 0.889 1.00 0.00 C ATOM 302 O TYR A 36 8.108 10.581 -0.339 1.00 0.00 O ATOM 303 CB TYR A 36 9.411 12.649 1.785 1.00 0.00 C ATOM 304 CG TYR A 36 8.289 13.241 2.645 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.435 13.223 4.030 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.167 13.749 2.016 1.00 0.00 C ATOM 307 CE1 TYR A 36 7.387 13.707 4.807 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.119 14.233 2.794 1.00 0.00 C ATOM 309 CZ TYR A 36 6.248 14.184 4.179 1.00 0.00 C ATOM 310 OH TYR A 36 5.150 14.476 4.937 1.00 0.00 O ATOM 0 H TYR A 36 10.451 10.986 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 36 9.338 10.661 2.626 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.371 12.926 2.220 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.369 13.099 0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 36 9.337 12.844 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.105 13.770 0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.461 13.711 5.884 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.229 14.636 2.335 1.00 0.00 H new ATOM 0 HH TYR A 36 4.430 14.801 4.358 1.00 0.00 H new ATOM 313 N TYR A 37 7.114 10.261 1.663 1.00 0.00 N ATOM 314 CA TYR A 37 5.729 10.092 1.172 1.00 0.00 C ATOM 315 C TYR A 37 4.771 10.808 2.130 1.00 0.00 C ATOM 316 O TYR A 37 4.078 11.754 1.750 1.00 0.00 O ATOM 317 CB TYR A 37 5.399 8.608 1.007 1.00 0.00 C ATOM 318 CG TYR A 37 4.868 8.269 -0.391 1.00 0.00 C ATOM 319 CD1 TYR A 37 5.628 8.601 -1.511 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.720 7.506 -0.477 1.00 0.00 C ATOM 321 CE1 TYR A 37 5.239 8.113 -2.751 1.00 0.00 C ATOM 322 CE2 TYR A 37 3.326 7.020 -1.726 1.00 0.00 C ATOM 323 CZ TYR A 37 4.098 7.317 -2.836 1.00 0.00 C ATOM 324 OH TYR A 37 3.838 6.708 -4.018 1.00 0.00 O ATOM 0 H TYR A 37 7.238 10.015 2.645 1.00 0.00 H new ATOM 0 HA TYR A 37 5.618 10.544 0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.294 8.017 1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.657 8.320 1.752 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.503 9.226 -1.416 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.137 7.289 0.406 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.812 8.347 -3.636 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.432 6.421 -1.824 1.00 0.00 H new ATOM 0 HH TYR A 37 4.644 6.717 -4.575 1.00 0.00 H new ATOM 327 N THR A 38 4.802 10.361 3.379 1.00 0.00 N ATOM 328 CA THR A 38 4.203 11.041 4.544 1.00 0.00 C ATOM 329 C THR A 38 5.270 11.128 5.642 1.00 0.00 C ATOM 330 O THR A 38 6.256 10.406 5.629 1.00 0.00 O ATOM 331 CB THR A 38 3.009 10.280 5.125 1.00 0.00 C ATOM 332 OG1 THR A 38 3.453 9.032 5.666 1.00 0.00 O ATOM 333 CG2 THR A 38 1.857 10.116 4.141 1.00 0.00 C ATOM 0 H THR A 38 5.259 9.484 3.629 1.00 0.00 H new ATOM 0 HA THR A 38 3.854 12.019 4.212 1.00 0.00 H new ATOM 0 HB THR A 38 2.592 10.882 5.932 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.676 8.479 5.893 1.00 0.00 H new ATOM 0 HG21 THR A 38 1.045 9.568 4.619 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.499 11.098 3.833 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.201 9.564 3.266 1.00 0.00 H new ATOM 336 N ILE A 39 5.048 12.058 6.572 1.00 0.00 N ATOM 337 CA ILE A 39 5.816 12.165 7.828 1.00 0.00 C ATOM 338 C ILE A 39 6.111 10.854 8.571 1.00 0.00 C ATOM 339 O ILE A 39 7.121 10.773 9.272 1.00 0.00 O ATOM 340 CB ILE A 39 5.176 13.164 8.791 1.00 0.00 C ATOM 341 CG1 ILE A 39 3.707 12.860 9.077 1.00 0.00 C ATOM 342 CG2 ILE A 39 5.403 14.590 8.291 1.00 0.00 C ATOM 343 CD1 ILE A 39 3.257 13.332 10.462 1.00 0.00 C ATOM 0 H ILE A 39 4.323 12.770 6.480 1.00 0.00 H new ATOM 0 HA ILE A 39 6.788 12.520 7.486 1.00 0.00 H new ATOM 0 HB ILE A 39 5.671 13.063 9.757 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.088 13.338 8.318 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.541 11.786 8.994 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.944 15.296 8.983 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.473 14.788 8.228 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.954 14.705 7.304 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.205 13.087 10.606 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.853 12.834 11.227 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.393 14.411 10.541 1.00 0.00 H new ATOM 345 N ILE A 40 5.253 9.859 8.396 1.00 0.00 N ATOM 346 CA ILE A 40 5.376 8.565 9.090 1.00 0.00 C ATOM 347 C ILE A 40 5.825 7.390 8.221 1.00 0.00 C ATOM 348 O ILE A 40 5.920 6.269 8.708 1.00 0.00 O ATOM 349 CB ILE A 40 4.097 8.201 9.837 1.00 0.00 C ATOM 350 CG1 ILE A 40 2.868 8.184 8.923 1.00 0.00 C ATOM 351 CG2 ILE A 40 3.925 9.108 11.055 1.00 0.00 C ATOM 352 CD1 ILE A 40 1.735 7.304 9.436 1.00 0.00 C ATOM 0 H ILE A 40 4.449 9.916 7.771 1.00 0.00 H new ATOM 0 HA ILE A 40 6.187 8.731 9.799 1.00 0.00 H new ATOM 0 HB ILE A 40 4.192 7.177 10.198 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.500 9.203 8.805 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.167 7.837 7.934 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.009 8.840 11.582 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.777 8.985 11.723 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.866 10.147 10.730 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.900 7.342 8.737 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.085 6.276 9.527 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.408 7.664 10.412 1.00 0.00 H new ATOM 354 N ALA A 41 6.079 7.648 6.940 1.00 0.00 N ATOM 355 CA ALA A 41 6.403 6.614 5.948 1.00 0.00 C ATOM 356 C ALA A 41 6.963 7.198 4.642 1.00 0.00 C ATOM 357 O ALA A 41 6.412 8.134 4.057 1.00 0.00 O ATOM 358 CB ALA A 41 5.159 5.780 5.631 1.00 0.00 C ATOM 0 H ALA A 41 6.067 8.591 6.552 1.00 0.00 H new ATOM 0 HA ALA A 41 7.178 5.989 6.391 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.411 5.017 4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.800 5.301 6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.379 6.428 5.230 1.00 0.00 H new ATOM 360 N ASP A 42 8.016 6.542 4.150 1.00 0.00 N ATOM 361 CA ASP A 42 8.668 6.891 2.882 1.00 0.00 C ATOM 362 C ASP A 42 8.463 5.798 1.833 1.00 0.00 C ATOM 363 O ASP A 42 8.349 4.616 2.167 1.00 0.00 O ATOM 364 CB ASP A 42 10.158 7.180 3.103 1.00 0.00 C ATOM 365 CG ASP A 42 11.088 5.970 3.174 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.690 4.951 3.782 1.00 0.00 O ATOM 367 OD2 ASP A 42 12.162 6.050 2.537 1.00 0.00 O ATOM 0 H ASP A 42 8.445 5.747 4.623 1.00 0.00 H new ATOM 0 HA ASP A 42 8.201 7.799 2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.502 7.827 2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.262 7.744 4.030 1.00 0.00 H new ATOM 369 N CYS A 43 8.581 6.189 0.568 1.00 0.00 N ATOM 370 CA CYS A 43 8.607 5.225 -0.538 1.00 0.00 C ATOM 371 C CYS A 43 10.058 4.768 -0.754 1.00 0.00 C ATOM 372 O CYS A 43 10.950 5.549 -1.075 1.00 0.00 O ATOM 373 CB CYS A 43 8.037 5.846 -1.820 1.00 0.00 C ATOM 374 SG CYS A 43 7.742 4.609 -3.142 1.00 0.00 S ATOM 0 H CYS A 43 8.660 7.164 0.279 1.00 0.00 H new ATOM 0 HA CYS A 43 7.983 4.367 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.100 6.352 -1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.727 6.606 -2.188 1.00 0.00 H new ATOM 376 N CYS A 44 10.270 3.512 -0.377 1.00 0.00 N ATOM 377 CA CYS A 44 11.607 2.895 -0.350 1.00 0.00 C ATOM 378 C CYS A 44 11.601 1.556 -1.098 1.00 0.00 C ATOM 379 O CYS A 44 10.590 0.865 -1.153 1.00 0.00 O ATOM 380 CB CYS A 44 11.971 2.708 1.130 1.00 0.00 C ATOM 381 SG CYS A 44 13.746 2.322 1.320 1.00 0.00 S ATOM 0 H CYS A 44 9.523 2.885 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 44 12.344 3.524 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.730 3.615 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 44 11.372 1.904 1.557 1.00 0.00 H new ATOM 383 N ARG A 45 12.742 1.238 -1.701 1.00 0.00 N ATOM 384 CA ARG A 45 12.943 -0.029 -2.428 1.00 0.00 C ATOM 385 C ARG A 45 14.010 -0.918 -1.772 1.00 0.00 C ATOM 386 O ARG A 45 14.992 -0.426 -1.218 1.00 0.00 O ATOM 387 CB ARG A 45 13.274 0.195 -3.901 1.00 0.00 C ATOM 388 CG ARG A 45 14.567 0.966 -4.165 1.00 0.00 C ATOM 389 CD ARG A 45 15.029 0.840 -5.622 1.00 0.00 C ATOM 390 NE ARG A 45 14.111 1.540 -6.529 1.00 0.00 N ATOM 391 CZ ARG A 45 14.456 2.506 -7.395 1.00 0.00 C ATOM 392 NH1 ARG A 45 15.709 2.939 -7.549 1.00 0.00 N ATOM 393 NH2 ARG A 45 13.531 3.024 -8.217 1.00 0.00 N ATOM 0 H ARG A 45 13.560 1.847 -1.704 1.00 0.00 H new ATOM 0 HA ARG A 45 11.990 -0.554 -2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 45 13.340 -0.775 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 45 12.447 0.733 -4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 45 14.417 2.018 -3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.350 0.596 -3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 45 16.033 1.252 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.087 -0.213 -5.899 1.00 0.00 H new ATOM 0 HE ARG A 45 13.128 1.269 -6.499 1.00 0.00 H new ATOM 0 HH11 ARG A 45 16.461 2.532 -6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 45 15.914 3.677 -8.223 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.570 2.684 -8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.789 3.758 -8.877 1.00 0.00 H new ATOM 400 N LYS A 46 13.768 -2.220 -1.857 1.00 0.00 N ATOM 401 CA LYS A 46 14.686 -3.255 -1.367 1.00 0.00 C ATOM 402 C LYS A 46 15.904 -3.374 -2.287 1.00 0.00 C ATOM 403 O LYS A 46 15.774 -3.478 -3.516 1.00 0.00 O ATOM 404 CB LYS A 46 13.910 -4.569 -1.326 1.00 0.00 C ATOM 405 CG LYS A 46 14.665 -5.708 -0.636 1.00 0.00 C ATOM 406 CD LYS A 46 13.892 -7.032 -0.679 1.00 0.00 C ATOM 407 CE LYS A 46 12.666 -7.029 0.230 1.00 0.00 C ATOM 408 NZ LYS A 46 11.933 -8.289 0.059 1.00 0.00 N ATOM 0 H LYS A 46 12.917 -2.598 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 46 15.056 -3.000 -0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 46 12.964 -4.406 -0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.668 -4.870 -2.345 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.635 -5.841 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 46 14.858 -5.436 0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 46 13.579 -7.232 -1.704 1.00 0.00 H new ATOM 0 HD3 LYS A 46 14.556 -7.845 -0.384 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.970 -6.910 1.270 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.021 -6.184 -0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.097 -8.291 0.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.632 -8.384 -0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.551 -9.087 0.310 1.00 0.00 H new ATOM 413 N LYS A 47 17.083 -3.347 -1.686 1.00 0.00 N ATOM 414 CA LYS A 47 18.366 -3.510 -2.388 1.00 0.00 C ATOM 415 C LYS A 47 18.591 -4.963 -2.831 1.00 0.00 C ATOM 416 O LYS A 47 18.921 -5.848 -2.051 1.00 0.00 O ATOM 417 CB LYS A 47 19.537 -3.013 -1.549 1.00 0.00 C ATOM 418 CG LYS A 47 19.656 -1.489 -1.581 1.00 0.00 C ATOM 419 CD LYS A 47 20.807 -1.026 -0.685 1.00 0.00 C ATOM 420 CE LYS A 47 21.182 0.436 -0.931 1.00 0.00 C ATOM 421 NZ LYS A 47 21.841 0.569 -2.240 1.00 0.00 N ATOM 0 H LYS A 47 17.187 -3.210 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 47 18.314 -2.892 -3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 47 19.412 -3.346 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 47 20.462 -3.457 -1.917 1.00 0.00 H new ATOM 0 HG2 LYS A 47 19.825 -1.152 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.722 -1.038 -1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 47 20.526 -1.156 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 47 21.678 -1.657 -0.861 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.289 1.060 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 47 21.846 0.788 -0.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 22.344 1.478 -2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 22.519 -0.209 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 21.126 0.532 -2.994 1.00 0.00 H new ATOM 426 N LYS A 48 18.232 -5.191 -4.093 1.00 0.00 N ATOM 427 CA LYS A 48 18.368 -6.493 -4.753 1.00 0.00 C ATOM 428 C LYS A 48 19.686 -6.680 -5.499 1.00 0.00 C ATOM 429 O LYS A 48 20.115 -5.705 -6.166 1.00 0.00 O ATOM 430 CB LYS A 48 17.206 -6.700 -5.731 1.00 0.00 C ATOM 431 CG LYS A 48 15.838 -6.670 -5.054 1.00 0.00 C ATOM 432 CD LYS A 48 14.652 -6.690 -6.024 1.00 0.00 C ATOM 433 CE LYS A 48 14.486 -5.416 -6.848 1.00 0.00 C ATOM 434 NZ LYS A 48 15.356 -5.422 -8.030 1.00 0.00 N ATOM 435 OXT LYS A 48 20.205 -7.811 -5.464 1.00 0.00 O ATOM 0 H LYS A 48 17.834 -4.470 -4.695 1.00 0.00 H new ATOM 0 HA LYS A 48 18.353 -7.236 -3.956 1.00 0.00 H new ATOM 0 HB2 LYS A 48 17.242 -5.926 -6.497 1.00 0.00 H new ATOM 0 HB3 LYS A 48 17.332 -7.656 -6.238 1.00 0.00 H new ATOM 0 HG2 LYS A 48 15.759 -7.526 -4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 48 15.771 -5.775 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 48 14.769 -7.534 -6.703 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.738 -6.862 -5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 48 13.447 -5.317 -7.161 1.00 0.00 H new ATOM 0 HE3 LYS A 48 14.717 -4.549 -6.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.005 -4.611 -7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.905 -6.305 -8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.774 -5.355 -8.890 1.00 0.00 H new TER 440 LYS A 48