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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -161:sc= -0.0301 (180deg=-0.317) USER MOD Single : A 14 THR OG1 : rot 105:sc= 0.849 USER MOD Single : A 18 THR OG1 : rot -38:sc= 0.411 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 17:sc= 0.214 USER MOD Single : A 27 ASN : amide:sc= -0.0746 X(o=-0.075,f=-0.45) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.039 (180deg=-0.334) USER MOD Single : A 35 SER OG : rot 180:sc=9.23e-05 USER MOD Single : A 36 TYR OH : rot 180:sc= 0.692 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -129:sc= -1.2 (180deg=-4.95!) USER MOD Single : A 48 LYS NZ :NH3+ -118:sc= -0.734 (180deg=-1.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.968 -1.042 0.893 1.00 0.00 N ATOM 2 CA ALA A 1 1.608 -0.159 -0.230 1.00 0.00 C ATOM 3 C ALA A 1 2.729 0.137 -1.225 1.00 0.00 C ATOM 4 O ALA A 1 3.872 0.406 -0.857 1.00 0.00 O ATOM 5 CB ALA A 1 1.028 1.147 0.317 1.00 0.00 C ATOM 0 H1 ALA A 1 1.140 -1.178 1.507 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.281 -1.963 0.524 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.738 -0.609 1.442 1.00 0.00 H new ATOM 0 HA ALA A 1 0.868 -0.712 -0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.761 1.802 -0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.139 0.930 0.909 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.770 1.640 0.944 1.00 0.00 H new ATOM 9 N ALA A 2 2.344 0.064 -2.491 1.00 0.00 N ATOM 10 CA ALA A 2 3.221 0.375 -3.637 1.00 0.00 C ATOM 11 C ALA A 2 3.238 1.872 -3.940 1.00 0.00 C ATOM 12 O ALA A 2 2.210 2.552 -3.937 1.00 0.00 O ATOM 13 CB ALA A 2 2.774 -0.412 -4.871 1.00 0.00 C ATOM 0 H ALA A 2 1.403 -0.216 -2.767 1.00 0.00 H new ATOM 0 HA ALA A 2 4.236 0.079 -3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.428 -0.175 -5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.827 -1.480 -4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.748 -0.142 -5.123 1.00 0.00 H new ATOM 15 N CYS A 3 4.466 2.366 -4.082 1.00 0.00 N ATOM 16 CA CYS A 3 4.794 3.789 -4.279 1.00 0.00 C ATOM 17 C CYS A 3 5.740 4.005 -5.463 1.00 0.00 C ATOM 18 O CYS A 3 6.685 3.254 -5.706 1.00 0.00 O ATOM 19 CB CYS A 3 5.447 4.258 -2.977 1.00 0.00 C ATOM 20 SG CYS A 3 6.043 5.988 -2.970 1.00 0.00 S ATOM 0 H CYS A 3 5.294 1.771 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 3 3.893 4.357 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.728 4.137 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.289 3.602 -2.757 1.00 0.00 H new ATOM 22 N LYS A 4 5.499 5.148 -6.115 1.00 0.00 N ATOM 23 CA LYS A 4 6.275 5.629 -7.257 1.00 0.00 C ATOM 24 C LYS A 4 7.601 6.253 -6.803 1.00 0.00 C ATOM 25 O LYS A 4 7.650 7.054 -5.871 1.00 0.00 O ATOM 26 CB LYS A 4 5.428 6.616 -8.060 1.00 0.00 C ATOM 27 CG LYS A 4 6.109 7.091 -9.339 1.00 0.00 C ATOM 28 CD LYS A 4 5.201 8.031 -10.139 1.00 0.00 C ATOM 29 CE LYS A 4 5.978 8.760 -11.230 1.00 0.00 C ATOM 30 NZ LYS A 4 6.873 9.760 -10.623 1.00 0.00 N ATOM 0 H LYS A 4 4.740 5.777 -5.855 1.00 0.00 H new ATOM 0 HA LYS A 4 6.532 4.787 -7.899 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.478 6.146 -8.315 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.199 7.480 -7.436 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.038 7.604 -9.090 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.375 6.230 -9.953 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.389 7.460 -10.589 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.745 8.758 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.559 8.046 -11.814 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.287 9.247 -11.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.151 10.459 -11.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.379 10.242 -9.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.722 9.287 -10.253 1.00 0.00 H new ATOM 35 N CYS A 5 8.666 5.783 -7.447 1.00 0.00 N ATOM 36 CA CYS A 5 10.044 6.221 -7.190 1.00 0.00 C ATOM 37 C CYS A 5 10.448 7.467 -7.975 1.00 0.00 C ATOM 38 O CYS A 5 10.016 7.715 -9.106 1.00 0.00 O ATOM 39 CB CYS A 5 11.015 5.069 -7.447 1.00 0.00 C ATOM 40 SG CYS A 5 10.609 3.525 -6.553 1.00 0.00 S ATOM 0 H CYS A 5 8.599 5.074 -8.177 1.00 0.00 H new ATOM 0 HA CYS A 5 10.091 6.510 -6.140 1.00 0.00 H new ATOM 0 HB2 CYS A 5 11.037 4.860 -8.517 1.00 0.00 H new ATOM 0 HB3 CYS A 5 12.019 5.386 -7.163 1.00 0.00 H new ATOM 42 N ASP A 6 11.392 8.184 -7.379 1.00 0.00 N ATOM 43 CA ASP A 6 11.985 9.429 -7.891 1.00 0.00 C ATOM 44 C ASP A 6 12.995 9.128 -9.005 1.00 0.00 C ATOM 45 O ASP A 6 14.187 8.917 -8.782 1.00 0.00 O ATOM 46 CB ASP A 6 12.660 10.204 -6.759 1.00 0.00 C ATOM 47 CG ASP A 6 11.720 10.651 -5.640 1.00 0.00 C ATOM 48 OD1 ASP A 6 10.550 10.974 -5.946 1.00 0.00 O ATOM 49 OD2 ASP A 6 12.206 10.694 -4.482 1.00 0.00 O ATOM 0 H ASP A 6 11.789 7.906 -6.482 1.00 0.00 H new ATOM 0 HA ASP A 6 11.186 10.043 -8.306 1.00 0.00 H new ATOM 0 HB2 ASP A 6 13.445 9.582 -6.329 1.00 0.00 H new ATOM 0 HB3 ASP A 6 13.146 11.084 -7.180 1.00 0.00 H new ATOM 51 N ASP A 7 12.421 8.886 -10.189 1.00 0.00 N ATOM 52 CA ASP A 7 13.127 8.700 -11.470 1.00 0.00 C ATOM 53 C ASP A 7 14.248 7.656 -11.468 1.00 0.00 C ATOM 54 O ASP A 7 15.432 7.973 -11.471 1.00 0.00 O ATOM 55 CB ASP A 7 13.546 10.042 -12.074 1.00 0.00 C ATOM 56 CG ASP A 7 14.511 10.879 -11.238 1.00 0.00 C ATOM 57 OD1 ASP A 7 14.015 11.603 -10.343 1.00 0.00 O ATOM 58 OD2 ASP A 7 15.716 10.861 -11.574 1.00 0.00 O ATOM 0 H ASP A 7 11.409 8.810 -10.289 1.00 0.00 H new ATOM 0 HA ASP A 7 12.390 8.250 -12.135 1.00 0.00 H new ATOM 0 HB2 ASP A 7 14.006 9.854 -13.044 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.648 10.632 -12.256 1.00 0.00 H new ATOM 60 N GLU A 8 13.824 6.422 -11.718 1.00 0.00 N ATOM 61 CA GLU A 8 14.720 5.256 -11.829 1.00 0.00 C ATOM 62 C GLU A 8 15.248 5.108 -13.256 1.00 0.00 C ATOM 63 O GLU A 8 14.830 4.261 -14.046 1.00 0.00 O ATOM 64 CB GLU A 8 13.997 3.990 -11.373 1.00 0.00 C ATOM 65 CG GLU A 8 14.218 3.698 -9.883 1.00 0.00 C ATOM 66 CD GLU A 8 13.498 2.402 -9.493 1.00 0.00 C ATOM 67 OE1 GLU A 8 14.006 1.325 -9.865 1.00 0.00 O ATOM 68 OE2 GLU A 8 12.386 2.527 -8.936 1.00 0.00 O ATOM 0 H GLU A 8 12.840 6.191 -11.852 1.00 0.00 H new ATOM 0 HA GLU A 8 15.578 5.413 -11.176 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.929 4.094 -11.566 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.346 3.142 -11.963 1.00 0.00 H new ATOM 0 HG2 GLU A 8 15.284 3.609 -9.675 1.00 0.00 H new ATOM 0 HG3 GLU A 8 13.845 4.527 -9.282 1.00 0.00 H new ATOM 70 N GLY A 9 16.049 6.112 -13.610 1.00 0.00 N ATOM 71 CA GLY A 9 16.686 6.288 -14.921 1.00 0.00 C ATOM 72 C GLY A 9 15.636 6.337 -16.036 1.00 0.00 C ATOM 73 O GLY A 9 14.851 7.293 -16.065 1.00 0.00 O ATOM 0 H GLY A 9 16.285 6.863 -12.961 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.270 7.208 -14.925 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.380 5.468 -15.106 1.00 0.00 H new ATOM 75 N PRO A 10 15.525 5.299 -16.857 1.00 0.00 N ATOM 76 CA PRO A 10 14.454 5.175 -17.849 1.00 0.00 C ATOM 77 C PRO A 10 13.044 5.165 -17.260 1.00 0.00 C ATOM 78 O PRO A 10 12.117 5.736 -17.850 1.00 0.00 O ATOM 79 CB PRO A 10 14.738 3.855 -18.585 1.00 0.00 C ATOM 80 CG PRO A 10 16.254 3.733 -18.487 1.00 0.00 C ATOM 81 CD PRO A 10 16.556 4.270 -17.075 1.00 0.00 C ATOM 0 HA PRO A 10 14.462 6.048 -18.502 1.00 0.00 H new ATOM 0 HB2 PRO A 10 14.233 3.012 -18.113 1.00 0.00 H new ATOM 0 HB3 PRO A 10 14.401 3.889 -19.621 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.584 2.701 -18.605 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.756 4.318 -19.257 1.00 0.00 H new ATOM 0 HD2 PRO A 10 16.496 3.480 -16.326 1.00 0.00 H new ATOM 0 HD3 PRO A 10 17.559 4.691 -17.014 1.00 0.00 H new ATOM 82 N ASP A 11 12.882 4.595 -16.073 1.00 0.00 N ATOM 83 CA ASP A 11 11.585 4.491 -15.394 1.00 0.00 C ATOM 84 C ASP A 11 11.190 5.748 -14.614 1.00 0.00 C ATOM 85 O ASP A 11 11.638 5.989 -13.492 1.00 0.00 O ATOM 86 CB ASP A 11 11.507 3.229 -14.540 1.00 0.00 C ATOM 87 CG ASP A 11 11.329 2.008 -15.439 1.00 0.00 C ATOM 88 OD1 ASP A 11 10.198 1.852 -15.956 1.00 0.00 O ATOM 89 OD2 ASP A 11 12.357 1.345 -15.707 1.00 0.00 O ATOM 0 H ASP A 11 13.652 4.186 -15.544 1.00 0.00 H new ATOM 0 HA ASP A 11 10.838 4.407 -16.183 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.414 3.125 -13.945 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.674 3.302 -13.841 1.00 0.00 H new ATOM 91 N ILE A 12 10.682 6.667 -15.434 1.00 0.00 N ATOM 92 CA ILE A 12 9.949 7.858 -14.982 1.00 0.00 C ATOM 93 C ILE A 12 8.577 7.941 -15.656 1.00 0.00 C ATOM 94 O ILE A 12 7.564 7.827 -14.963 1.00 0.00 O ATOM 95 CB ILE A 12 10.783 9.132 -15.041 1.00 0.00 C ATOM 96 CG1 ILE A 12 10.038 10.362 -14.516 1.00 0.00 C ATOM 97 CG2 ILE A 12 11.390 9.427 -16.414 1.00 0.00 C ATOM 98 CD1 ILE A 12 9.711 10.278 -13.015 1.00 0.00 C ATOM 0 H ILE A 12 10.767 6.608 -16.449 1.00 0.00 H new ATOM 0 HA ILE A 12 9.746 7.750 -13.917 1.00 0.00 H new ATOM 0 HB ILE A 12 11.614 8.923 -14.368 1.00 0.00 H new ATOM 0 HG12 ILE A 12 10.642 11.251 -14.700 1.00 0.00 H new ATOM 0 HG13 ILE A 12 9.111 10.484 -15.077 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.967 10.351 -16.366 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.044 8.606 -16.707 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.592 9.535 -17.149 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.183 11.180 -12.707 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.082 9.408 -12.828 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.636 10.186 -12.446 1.00 0.00 H new ATOM 100 N ARG A 13 8.560 8.029 -16.978 1.00 0.00 N ATOM 101 CA ARG A 13 7.325 7.983 -17.783 1.00 0.00 C ATOM 102 C ARG A 13 6.557 6.683 -17.572 1.00 0.00 C ATOM 103 O ARG A 13 5.343 6.684 -17.339 1.00 0.00 O ATOM 104 CB ARG A 13 7.672 8.191 -19.258 1.00 0.00 C ATOM 105 CG ARG A 13 8.049 9.649 -19.538 1.00 0.00 C ATOM 106 CD ARG A 13 9.091 9.768 -20.657 1.00 0.00 C ATOM 107 NE ARG A 13 10.436 9.495 -20.135 1.00 0.00 N ATOM 108 CZ ARG A 13 11.058 8.306 -20.074 1.00 0.00 C ATOM 109 NH1 ARG A 13 10.591 7.222 -20.700 1.00 0.00 N ATOM 110 NH2 ARG A 13 12.273 8.228 -19.531 1.00 0.00 N ATOM 0 H ARG A 13 9.406 8.136 -17.538 1.00 0.00 H new ATOM 0 HA ARG A 13 6.667 8.788 -17.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.500 7.539 -19.535 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.822 7.907 -19.878 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.155 10.208 -19.814 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.441 10.103 -18.628 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.856 9.067 -21.458 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.058 10.768 -21.089 1.00 0.00 H new ATOM 0 HE ARG A 13 10.956 10.297 -19.779 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.733 7.280 -21.249 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.092 6.337 -20.629 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.723 9.067 -19.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.752 7.329 -19.481 1.00 0.00 H new ATOM 117 N THR A 14 7.297 5.580 -17.574 1.00 0.00 N ATOM 118 CA THR A 14 6.818 4.280 -17.070 1.00 0.00 C ATOM 119 C THR A 14 7.033 4.233 -15.564 1.00 0.00 C ATOM 120 O THR A 14 8.118 3.936 -15.055 1.00 0.00 O ATOM 121 CB THR A 14 7.557 3.141 -17.790 1.00 0.00 C ATOM 122 OG1 THR A 14 8.933 3.494 -17.948 1.00 0.00 O ATOM 123 CG2 THR A 14 6.908 2.820 -19.140 1.00 0.00 C ATOM 0 H THR A 14 8.254 5.553 -17.926 1.00 0.00 H new ATOM 0 HA THR A 14 5.754 4.157 -17.271 1.00 0.00 H new ATOM 0 HB THR A 14 7.490 2.238 -17.183 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.476 2.989 -17.307 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.455 2.010 -19.623 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.873 2.516 -18.983 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.934 3.705 -19.776 1.00 0.00 H new ATOM 126 N ALA A 15 6.021 4.784 -14.900 1.00 0.00 N ATOM 127 CA ALA A 15 5.922 4.981 -13.449 1.00 0.00 C ATOM 128 C ALA A 15 6.510 3.870 -12.585 1.00 0.00 C ATOM 129 O ALA A 15 5.936 2.785 -12.511 1.00 0.00 O ATOM 130 CB ALA A 15 4.455 5.260 -13.078 1.00 0.00 C ATOM 0 H ALA A 15 5.194 5.128 -15.388 1.00 0.00 H new ATOM 0 HA ALA A 15 6.553 5.840 -13.221 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.374 5.407 -12.001 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.114 6.157 -13.594 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.837 4.413 -13.376 1.00 0.00 H new ATOM 132 N PRO A 16 7.631 4.123 -11.928 1.00 0.00 N ATOM 133 CA PRO A 16 8.319 3.133 -11.092 1.00 0.00 C ATOM 134 C PRO A 16 7.652 2.951 -9.721 1.00 0.00 C ATOM 135 O PRO A 16 8.215 3.257 -8.671 1.00 0.00 O ATOM 136 CB PRO A 16 9.763 3.626 -11.016 1.00 0.00 C ATOM 137 CG PRO A 16 9.620 5.147 -11.098 1.00 0.00 C ATOM 138 CD PRO A 16 8.444 5.349 -12.050 1.00 0.00 C ATOM 0 HA PRO A 16 8.271 2.130 -11.517 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.245 3.317 -10.089 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.366 3.234 -11.835 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.422 5.584 -10.119 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.528 5.615 -11.478 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.866 6.233 -11.780 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.787 5.493 -13.074 1.00 0.00 H new ATOM 139 N LEU A 17 6.469 2.343 -9.772 1.00 0.00 N ATOM 140 CA LEU A 17 5.645 1.942 -8.618 1.00 0.00 C ATOM 141 C LEU A 17 6.165 0.723 -7.858 1.00 0.00 C ATOM 142 O LEU A 17 5.461 0.109 -7.064 1.00 0.00 O ATOM 143 CB LEU A 17 4.224 1.686 -9.120 1.00 0.00 C ATOM 144 CG LEU A 17 3.465 2.982 -9.374 1.00 0.00 C ATOM 145 CD1 LEU A 17 2.359 2.753 -10.407 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.894 3.553 -8.069 1.00 0.00 C ATOM 0 H LEU A 17 6.031 2.101 -10.661 1.00 0.00 H new ATOM 0 HA LEU A 17 5.680 2.758 -7.896 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.264 1.103 -10.040 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.683 1.087 -8.387 1.00 0.00 H new ATOM 0 HG LEU A 17 4.163 3.717 -9.774 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.824 3.687 -10.580 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.800 2.409 -11.342 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.664 2.000 -10.035 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.357 4.478 -8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.210 2.830 -7.624 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.709 3.757 -7.374 1.00 0.00 H new ATOM 148 N THR A 18 7.496 0.637 -7.863 1.00 0.00 N ATOM 149 CA THR A 18 8.258 -0.562 -7.495 1.00 0.00 C ATOM 150 C THR A 18 8.973 -0.477 -6.143 1.00 0.00 C ATOM 151 O THR A 18 9.761 -1.354 -5.801 1.00 0.00 O ATOM 152 CB THR A 18 9.199 -0.882 -8.657 1.00 0.00 C ATOM 153 OG1 THR A 18 9.732 -2.199 -8.510 1.00 0.00 O ATOM 154 CG2 THR A 18 10.314 0.145 -8.868 1.00 0.00 C ATOM 0 H THR A 18 8.092 1.420 -8.130 1.00 0.00 H new ATOM 0 HA THR A 18 7.560 -1.384 -7.336 1.00 0.00 H new ATOM 0 HB THR A 18 8.593 -0.830 -9.561 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.910 -2.376 -7.563 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.934 -0.159 -9.711 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.875 1.121 -9.074 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.928 0.205 -7.969 1.00 0.00 H new ATOM 157 N GLY A 19 8.615 0.543 -5.373 1.00 0.00 N ATOM 158 CA GLY A 19 9.100 0.777 -4.010 1.00 0.00 C ATOM 159 C GLY A 19 7.934 0.664 -3.024 1.00 0.00 C ATOM 160 O GLY A 19 6.822 1.095 -3.293 1.00 0.00 O ATOM 0 H GLY A 19 7.957 1.257 -5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.874 0.051 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.555 1.765 -3.940 1.00 0.00 H new ATOM 162 N THR A 20 8.265 0.141 -1.840 1.00 0.00 N ATOM 163 CA THR A 20 7.299 -0.154 -0.772 1.00 0.00 C ATOM 164 C THR A 20 7.368 0.942 0.290 1.00 0.00 C ATOM 165 O THR A 20 8.443 1.433 0.655 1.00 0.00 O ATOM 166 CB THR A 20 7.623 -1.500 -0.121 1.00 0.00 C ATOM 167 OG1 THR A 20 7.932 -2.461 -1.124 1.00 0.00 O ATOM 168 CG2 THR A 20 6.458 -2.019 0.725 1.00 0.00 C ATOM 0 H THR A 20 9.226 -0.094 -1.590 1.00 0.00 H new ATOM 0 HA THR A 20 6.299 -0.196 -1.203 1.00 0.00 H new ATOM 0 HB THR A 20 8.481 -1.347 0.534 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.140 -3.320 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.729 -2.977 1.169 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.235 -1.302 1.515 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.579 -2.148 0.094 1.00 0.00 H new ATOM 171 N VAL A 21 6.183 1.344 0.732 1.00 0.00 N ATOM 172 CA VAL A 21 5.995 2.311 1.833 1.00 0.00 C ATOM 173 C VAL A 21 6.437 1.655 3.140 1.00 0.00 C ATOM 174 O VAL A 21 5.831 0.710 3.648 1.00 0.00 O ATOM 175 CB VAL A 21 4.556 2.817 1.878 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.361 3.857 2.982 1.00 0.00 C ATOM 177 CG2 VAL A 21 4.155 3.452 0.547 1.00 0.00 C ATOM 0 H VAL A 21 5.305 1.008 0.337 1.00 0.00 H new ATOM 0 HA VAL A 21 6.613 3.194 1.669 1.00 0.00 H new ATOM 0 HB VAL A 21 3.928 1.949 2.081 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.325 4.195 2.985 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.600 3.412 3.948 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.019 4.707 2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.125 3.804 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.814 4.293 0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.240 2.712 -0.249 1.00 0.00 H new ATOM 179 N ASP A 22 7.565 2.184 3.615 1.00 0.00 N ATOM 180 CA ASP A 22 8.280 1.754 4.828 1.00 0.00 C ATOM 181 C ASP A 22 8.194 2.874 5.860 1.00 0.00 C ATOM 182 O ASP A 22 8.196 4.060 5.520 1.00 0.00 O ATOM 183 CB ASP A 22 9.731 1.492 4.377 1.00 0.00 C ATOM 184 CG ASP A 22 10.666 1.010 5.483 1.00 0.00 C ATOM 185 OD1 ASP A 22 11.206 1.893 6.186 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.826 -0.224 5.622 1.00 0.00 O ATOM 0 H ASP A 22 8.031 2.961 3.146 1.00 0.00 H new ATOM 0 HA ASP A 22 7.863 0.858 5.288 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.721 0.749 3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.136 2.410 3.952 1.00 0.00 H new ATOM 188 N LEU A 23 8.022 2.466 7.119 1.00 0.00 N ATOM 189 CA LEU A 23 7.880 3.416 8.233 1.00 0.00 C ATOM 190 C LEU A 23 9.250 3.882 8.741 1.00 0.00 C ATOM 191 O LEU A 23 10.200 3.116 8.814 1.00 0.00 O ATOM 192 CB LEU A 23 7.077 2.726 9.344 1.00 0.00 C ATOM 193 CG LEU A 23 6.334 3.736 10.213 1.00 0.00 C ATOM 194 CD1 LEU A 23 5.136 4.342 9.470 1.00 0.00 C ATOM 195 CD2 LEU A 23 5.825 3.036 11.482 1.00 0.00 C ATOM 0 H LEU A 23 7.977 1.485 7.396 1.00 0.00 H new ATOM 0 HA LEU A 23 7.353 4.309 7.897 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.363 2.033 8.900 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.750 2.136 9.966 1.00 0.00 H new ATOM 0 HG LEU A 23 7.028 4.538 10.466 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.630 5.057 10.118 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.485 4.851 8.571 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.441 3.549 9.192 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.293 3.755 12.106 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.150 2.227 11.205 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.670 2.629 12.037 1.00 0.00 H new ATOM 197 N GLY A 24 9.316 5.189 9.006 1.00 0.00 N ATOM 198 CA GLY A 24 10.484 5.882 9.576 1.00 0.00 C ATOM 199 C GLY A 24 11.551 6.242 8.542 1.00 0.00 C ATOM 200 O GLY A 24 11.728 7.411 8.184 1.00 0.00 O ATOM 0 H GLY A 24 8.534 5.819 8.825 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.149 6.793 10.071 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.932 5.249 10.342 1.00 0.00 H new ATOM 202 N SER A 25 12.329 5.230 8.172 1.00 0.00 N ATOM 203 CA SER A 25 13.487 5.372 7.280 1.00 0.00 C ATOM 204 C SER A 25 13.780 4.099 6.477 1.00 0.00 C ATOM 205 O SER A 25 13.577 2.988 6.956 1.00 0.00 O ATOM 206 CB SER A 25 14.755 5.718 8.052 1.00 0.00 C ATOM 207 OG SER A 25 14.751 7.101 8.411 1.00 0.00 O ATOM 0 H SER A 25 12.175 4.272 8.485 1.00 0.00 H new ATOM 0 HA SER A 25 13.217 6.179 6.599 1.00 0.00 H new ATOM 0 HB2 SER A 25 14.823 5.102 8.949 1.00 0.00 H new ATOM 0 HB3 SER A 25 15.632 5.495 7.444 1.00 0.00 H new ATOM 0 HG SER A 25 13.842 7.458 8.326 1.00 0.00 H new ATOM 210 N CYS A 26 14.299 4.330 5.280 1.00 0.00 N ATOM 211 CA CYS A 26 14.890 3.288 4.428 1.00 0.00 C ATOM 212 C CYS A 26 16.101 2.669 5.130 1.00 0.00 C ATOM 213 O CYS A 26 17.117 3.335 5.347 1.00 0.00 O ATOM 214 CB CYS A 26 15.264 3.863 3.059 1.00 0.00 C ATOM 215 SG CYS A 26 13.868 4.581 2.122 1.00 0.00 S ATOM 0 H CYS A 26 14.326 5.259 4.859 1.00 0.00 H new ATOM 0 HA CYS A 26 14.156 2.500 4.261 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.023 4.632 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.717 3.073 2.460 1.00 0.00 H new ATOM 217 N ASN A 27 15.833 1.503 5.711 1.00 0.00 N ATOM 218 CA ASN A 27 16.734 0.839 6.656 1.00 0.00 C ATOM 219 C ASN A 27 17.594 -0.257 6.014 1.00 0.00 C ATOM 220 O ASN A 27 17.940 -0.156 4.840 1.00 0.00 O ATOM 221 CB ASN A 27 15.886 0.402 7.855 1.00 0.00 C ATOM 222 CG ASN A 27 14.791 -0.605 7.498 1.00 0.00 C ATOM 223 OD1 ASN A 27 14.988 -1.816 7.551 1.00 0.00 O ATOM 224 ND2 ASN A 27 13.627 -0.115 7.089 1.00 0.00 N ATOM 0 H ASN A 27 14.973 0.983 5.538 1.00 0.00 H new ATOM 0 HA ASN A 27 17.501 1.528 7.011 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.539 -0.036 8.610 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.426 1.282 8.304 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.876 -0.748 6.812 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.483 0.894 7.052 1.00 0.00 H new ATOM 228 N ALA A 28 17.901 -1.306 6.767 1.00 0.00 N ATOM 229 CA ALA A 28 18.815 -2.382 6.356 1.00 0.00 C ATOM 230 C ALA A 28 18.382 -3.087 5.064 1.00 0.00 C ATOM 231 O ALA A 28 17.355 -3.752 5.004 1.00 0.00 O ATOM 232 CB ALA A 28 18.952 -3.393 7.502 1.00 0.00 C ATOM 0 H ALA A 28 17.517 -1.442 7.702 1.00 0.00 H new ATOM 0 HA ALA A 28 19.780 -1.924 6.138 1.00 0.00 H new ATOM 0 HB1 ALA A 28 19.629 -4.193 7.202 1.00 0.00 H new ATOM 0 HB2 ALA A 28 19.351 -2.892 8.384 1.00 0.00 H new ATOM 0 HB3 ALA A 28 17.974 -3.814 7.735 1.00 0.00 H new ATOM 234 N GLY A 29 19.111 -2.742 3.999 1.00 0.00 N ATOM 235 CA GLY A 29 18.888 -3.256 2.644 1.00 0.00 C ATOM 236 C GLY A 29 17.789 -2.548 1.850 1.00 0.00 C ATOM 237 O GLY A 29 17.466 -2.979 0.742 1.00 0.00 O ATOM 0 H GLY A 29 19.889 -2.084 4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.822 -3.182 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.640 -4.315 2.711 1.00 0.00 H new ATOM 239 N TRP A 30 17.307 -1.414 2.344 1.00 0.00 N ATOM 240 CA TRP A 30 16.260 -0.612 1.679 1.00 0.00 C ATOM 241 C TRP A 30 16.869 0.671 1.106 1.00 0.00 C ATOM 242 O TRP A 30 17.382 1.529 1.818 1.00 0.00 O ATOM 243 CB TRP A 30 15.158 -0.240 2.669 1.00 0.00 C ATOM 244 CG TRP A 30 14.376 -1.418 3.235 1.00 0.00 C ATOM 245 CD1 TRP A 30 14.719 -2.099 4.319 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.089 -1.814 2.902 1.00 0.00 C ATOM 247 NE1 TRP A 30 13.719 -2.882 4.713 1.00 0.00 N ATOM 248 CE2 TRP A 30 12.693 -2.732 3.866 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.219 -1.473 1.862 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.432 -3.312 3.833 1.00 0.00 C ATOM 251 CZ3 TRP A 30 10.958 -2.060 1.821 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.572 -2.966 2.802 1.00 0.00 C ATOM 0 H TRP A 30 17.628 -1.012 3.225 1.00 0.00 H new ATOM 0 HA TRP A 30 15.832 -1.210 0.874 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.605 0.311 3.496 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.460 0.436 2.175 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.677 -2.028 4.813 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.732 -3.496 5.527 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.521 -0.766 1.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.128 -4.017 4.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.275 -1.810 1.022 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.587 -3.407 2.760 1.00 0.00 H new ATOM 255 N GLU A 31 16.770 0.759 -0.214 1.00 0.00 N ATOM 256 CA GLU A 31 17.230 1.909 -1.010 1.00 0.00 C ATOM 257 C GLU A 31 16.072 2.891 -1.208 1.00 0.00 C ATOM 258 O GLU A 31 14.931 2.479 -1.427 1.00 0.00 O ATOM 259 CB GLU A 31 17.723 1.385 -2.352 1.00 0.00 C ATOM 260 CG GLU A 31 18.464 2.403 -3.215 1.00 0.00 C ATOM 261 CD GLU A 31 19.763 2.877 -2.567 1.00 0.00 C ATOM 262 OE1 GLU A 31 20.783 2.172 -2.760 1.00 0.00 O ATOM 263 OE2 GLU A 31 19.714 3.929 -1.899 1.00 0.00 O ATOM 0 H GLU A 31 16.359 0.019 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 31 18.038 2.434 -0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.383 0.536 -2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.868 1.010 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 31 18.686 1.960 -4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 31 17.817 3.261 -3.397 1.00 0.00 H new ATOM 265 N LYS A 32 16.374 4.183 -1.109 1.00 0.00 N ATOM 266 CA LYS A 32 15.389 5.250 -1.319 1.00 0.00 C ATOM 267 C LYS A 32 14.754 5.176 -2.708 1.00 0.00 C ATOM 268 O LYS A 32 15.423 5.139 -3.735 1.00 0.00 O ATOM 269 CB LYS A 32 16.050 6.599 -1.055 1.00 0.00 C ATOM 270 CG LYS A 32 15.105 7.785 -1.236 1.00 0.00 C ATOM 271 CD LYS A 32 15.842 9.111 -1.034 1.00 0.00 C ATOM 272 CE LYS A 32 15.140 10.254 -1.776 1.00 0.00 C ATOM 273 NZ LYS A 32 15.333 10.112 -3.225 1.00 0.00 N ATOM 0 H LYS A 32 17.308 4.524 -0.881 1.00 0.00 H new ATOM 0 HA LYS A 32 14.568 5.120 -0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.443 6.609 -0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 32 16.900 6.716 -1.727 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.668 7.757 -2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.282 7.710 -0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.894 9.343 0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 32 16.868 9.018 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.076 10.250 -1.541 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.537 11.212 -1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.214 11.038 -3.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.290 9.752 -3.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.631 9.445 -3.605 1.00 0.00 H new ATOM 278 N CYS A 33 13.425 5.092 -2.663 1.00 0.00 N ATOM 279 CA CYS A 33 12.538 5.152 -3.831 1.00 0.00 C ATOM 280 C CYS A 33 11.968 6.567 -3.942 1.00 0.00 C ATOM 281 O CYS A 33 12.271 7.290 -4.882 1.00 0.00 O ATOM 282 CB CYS A 33 11.458 4.078 -3.646 1.00 0.00 C ATOM 283 SG CYS A 33 9.977 4.160 -4.723 1.00 0.00 S ATOM 0 H CYS A 33 12.917 4.977 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 33 13.061 4.948 -4.765 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.925 3.104 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.121 4.117 -2.610 1.00 0.00 H new ATOM 285 N ALA A 34 11.167 6.949 -2.956 1.00 0.00 N ATOM 286 CA ALA A 34 10.622 8.313 -2.801 1.00 0.00 C ATOM 287 C ALA A 34 10.672 8.711 -1.328 1.00 0.00 C ATOM 288 O ALA A 34 10.205 8.002 -0.447 1.00 0.00 O ATOM 289 CB ALA A 34 9.185 8.380 -3.328 1.00 0.00 C ATOM 0 H ALA A 34 10.865 6.312 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 34 11.226 9.010 -3.382 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.799 9.392 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.172 8.112 -4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.560 7.684 -2.769 1.00 0.00 H new ATOM 291 N SER A 35 11.263 9.888 -1.100 1.00 0.00 N ATOM 292 CA SER A 35 11.514 10.434 0.241 1.00 0.00 C ATOM 293 C SER A 35 10.290 10.554 1.160 1.00 0.00 C ATOM 294 O SER A 35 10.400 10.280 2.363 1.00 0.00 O ATOM 295 CB SER A 35 12.154 11.822 0.117 1.00 0.00 C ATOM 296 OG SER A 35 11.362 12.618 -0.761 1.00 0.00 O ATOM 0 H SER A 35 11.586 10.498 -1.851 1.00 0.00 H new ATOM 0 HA SER A 35 12.172 9.704 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.222 12.295 1.097 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.171 11.736 -0.266 1.00 0.00 H new ATOM 0 HG SER A 35 11.762 13.509 -0.846 1.00 0.00 H new ATOM 299 N TYR A 36 9.159 10.943 0.600 1.00 0.00 N ATOM 300 CA TYR A 36 7.909 11.133 1.355 1.00 0.00 C ATOM 301 C TYR A 36 6.729 10.391 0.722 1.00 0.00 C ATOM 302 O TYR A 36 6.665 10.210 -0.488 1.00 0.00 O ATOM 303 CB TYR A 36 7.631 12.625 1.473 1.00 0.00 C ATOM 304 CG TYR A 36 6.422 12.955 2.358 1.00 0.00 C ATOM 305 CD1 TYR A 36 6.497 12.723 3.723 1.00 0.00 C ATOM 306 CD2 TYR A 36 5.263 13.433 1.748 1.00 0.00 C ATOM 307 CE1 TYR A 36 5.372 12.938 4.506 1.00 0.00 C ATOM 308 CE2 TYR A 36 4.141 13.662 2.533 1.00 0.00 C ATOM 309 CZ TYR A 36 4.210 13.402 3.895 1.00 0.00 C ATOM 310 OH TYR A 36 3.066 13.488 4.631 1.00 0.00 O ATOM 0 H TYR A 36 9.069 11.140 -0.397 1.00 0.00 H new ATOM 0 HA TYR A 36 8.032 10.704 2.349 1.00 0.00 H new ATOM 0 HB2 TYR A 36 8.514 13.120 1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.465 13.035 0.477 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.418 12.380 4.170 1.00 0.00 H new ATOM 0 HD2 TYR A 36 5.238 13.622 0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.397 12.749 5.569 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.229 14.036 2.091 1.00 0.00 H new ATOM 0 HH TYR A 36 2.340 13.829 4.068 1.00 0.00 H new ATOM 313 N TYR A 37 5.919 9.823 1.611 1.00 0.00 N ATOM 314 CA TYR A 37 4.588 9.305 1.277 1.00 0.00 C ATOM 315 C TYR A 37 3.527 9.930 2.182 1.00 0.00 C ATOM 316 O TYR A 37 2.829 10.848 1.763 1.00 0.00 O ATOM 317 CB TYR A 37 4.596 7.774 1.346 1.00 0.00 C ATOM 318 CG TYR A 37 3.347 7.145 0.710 1.00 0.00 C ATOM 319 CD1 TYR A 37 3.315 6.959 -0.668 1.00 0.00 C ATOM 320 CD2 TYR A 37 2.347 6.669 1.539 1.00 0.00 C ATOM 321 CE1 TYR A 37 2.273 6.235 -1.229 1.00 0.00 C ATOM 322 CE2 TYR A 37 1.295 5.953 0.985 1.00 0.00 C ATOM 323 CZ TYR A 37 1.288 5.740 -0.384 1.00 0.00 C ATOM 324 OH TYR A 37 0.348 4.891 -0.894 1.00 0.00 O ATOM 0 H TYR A 37 6.167 9.706 2.594 1.00 0.00 H new ATOM 0 HA TYR A 37 4.330 9.585 0.256 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.485 7.396 0.841 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.664 7.462 2.388 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.092 7.373 -1.294 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.384 6.852 2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.229 6.061 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.500 5.570 1.607 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.274 4.627 -0.184 1.00 0.00 H new ATOM 327 N THR A 38 3.439 9.465 3.422 1.00 0.00 N ATOM 328 CA THR A 38 2.482 9.961 4.434 1.00 0.00 C ATOM 329 C THR A 38 3.103 10.066 5.824 1.00 0.00 C ATOM 330 O THR A 38 3.537 9.068 6.399 1.00 0.00 O ATOM 331 CB THR A 38 1.236 9.077 4.527 1.00 0.00 C ATOM 332 OG1 THR A 38 1.626 7.701 4.585 1.00 0.00 O ATOM 333 CG2 THR A 38 0.240 9.342 3.399 1.00 0.00 C ATOM 0 H THR A 38 4.038 8.717 3.771 1.00 0.00 H new ATOM 0 HA THR A 38 2.199 10.957 4.095 1.00 0.00 H new ATOM 0 HB THR A 38 0.709 9.332 5.446 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.827 7.137 4.646 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.624 8.687 3.515 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.085 10.382 3.437 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.717 9.146 2.439 1.00 0.00 H new ATOM 336 N ILE A 39 3.102 11.274 6.359 1.00 0.00 N ATOM 337 CA ILE A 39 3.636 11.669 7.675 1.00 0.00 C ATOM 338 C ILE A 39 4.954 11.021 8.083 1.00 0.00 C ATOM 339 O ILE A 39 5.998 11.436 7.593 1.00 0.00 O ATOM 340 CB ILE A 39 2.581 11.733 8.781 1.00 0.00 C ATOM 341 CG1 ILE A 39 1.719 10.479 8.916 1.00 0.00 C ATOM 342 CG2 ILE A 39 1.736 12.997 8.584 1.00 0.00 C ATOM 343 CD1 ILE A 39 1.077 10.327 10.300 1.00 0.00 C ATOM 0 H ILE A 39 2.703 12.069 5.860 1.00 0.00 H new ATOM 0 HA ILE A 39 3.934 12.706 7.519 1.00 0.00 H new ATOM 0 HB ILE A 39 3.112 11.781 9.732 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.934 10.504 8.160 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.332 9.602 8.710 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.979 13.055 9.367 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.379 13.876 8.635 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.248 12.960 7.610 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.479 9.416 10.326 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.857 10.270 11.059 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.437 11.186 10.501 1.00 0.00 H new ATOM 345 N ILE A 40 4.901 9.896 8.806 1.00 0.00 N ATOM 346 CA ILE A 40 6.107 9.172 9.242 1.00 0.00 C ATOM 347 C ILE A 40 6.459 7.958 8.387 1.00 0.00 C ATOM 348 O ILE A 40 7.143 7.035 8.825 1.00 0.00 O ATOM 349 CB ILE A 40 6.051 8.831 10.731 1.00 0.00 C ATOM 350 CG1 ILE A 40 4.778 8.063 11.107 1.00 0.00 C ATOM 351 CG2 ILE A 40 6.258 10.096 11.552 1.00 0.00 C ATOM 352 CD1 ILE A 40 4.887 7.301 12.436 1.00 0.00 C ATOM 0 H ILE A 40 4.028 9.462 9.105 1.00 0.00 H new ATOM 0 HA ILE A 40 6.932 9.868 9.087 1.00 0.00 H new ATOM 0 HB ILE A 40 6.865 8.146 10.966 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.946 8.764 11.168 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.542 7.356 10.311 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.218 9.851 12.613 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.230 10.528 11.316 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.474 10.816 11.316 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.949 6.782 12.636 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.697 6.575 12.374 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.092 8.004 13.243 1.00 0.00 H new ATOM 354 N ALA A 41 6.022 7.994 7.134 1.00 0.00 N ATOM 355 CA ALA A 41 6.243 6.948 6.126 1.00 0.00 C ATOM 356 C ALA A 41 6.846 7.483 4.825 1.00 0.00 C ATOM 357 O ALA A 41 6.355 8.417 4.202 1.00 0.00 O ATOM 358 CB ALA A 41 4.926 6.221 5.839 1.00 0.00 C ATOM 0 H ALA A 41 5.482 8.780 6.772 1.00 0.00 H new ATOM 0 HA ALA A 41 6.973 6.253 6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.094 5.446 5.091 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.555 5.765 6.757 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.191 6.934 5.465 1.00 0.00 H new ATOM 360 N ASP A 42 7.877 6.745 4.425 1.00 0.00 N ATOM 361 CA ASP A 42 8.724 6.985 3.249 1.00 0.00 C ATOM 362 C ASP A 42 8.794 5.731 2.370 1.00 0.00 C ATOM 363 O ASP A 42 8.815 4.614 2.861 1.00 0.00 O ATOM 364 CB ASP A 42 10.137 7.414 3.682 1.00 0.00 C ATOM 365 CG ASP A 42 10.946 6.410 4.514 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.393 5.833 5.469 1.00 0.00 O ATOM 367 OD2 ASP A 42 12.132 6.225 4.150 1.00 0.00 O ATOM 0 H ASP A 42 8.165 5.913 4.940 1.00 0.00 H new ATOM 0 HA ASP A 42 8.280 7.791 2.665 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.709 7.649 2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.050 8.337 4.256 1.00 0.00 H new ATOM 369 N CYS A 43 9.005 5.947 1.076 1.00 0.00 N ATOM 370 CA CYS A 43 9.044 4.869 0.075 1.00 0.00 C ATOM 371 C CYS A 43 10.486 4.401 -0.161 1.00 0.00 C ATOM 372 O CYS A 43 11.369 5.150 -0.575 1.00 0.00 O ATOM 373 CB CYS A 43 8.440 5.311 -1.256 1.00 0.00 C ATOM 374 SG CYS A 43 6.793 6.104 -1.081 1.00 0.00 S ATOM 0 H CYS A 43 9.155 6.876 0.683 1.00 0.00 H new ATOM 0 HA CYS A 43 8.450 4.046 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 43 9.122 6.009 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.350 4.445 -1.911 1.00 0.00 H new ATOM 376 N CYS A 44 10.639 3.108 0.095 1.00 0.00 N ATOM 377 CA CYS A 44 11.921 2.385 0.056 1.00 0.00 C ATOM 378 C CYS A 44 11.759 1.096 -0.760 1.00 0.00 C ATOM 379 O CYS A 44 10.775 0.363 -0.632 1.00 0.00 O ATOM 380 CB CYS A 44 12.312 2.031 1.489 1.00 0.00 C ATOM 381 SG CYS A 44 12.265 3.442 2.654 1.00 0.00 S ATOM 0 H CYS A 44 9.854 2.507 0.344 1.00 0.00 H new ATOM 0 HA CYS A 44 12.689 3.005 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.643 1.252 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.318 1.611 1.485 1.00 0.00 H new ATOM 383 N ARG A 45 12.759 0.843 -1.585 1.00 0.00 N ATOM 384 CA ARG A 45 12.848 -0.301 -2.519 1.00 0.00 C ATOM 385 C ARG A 45 13.986 -1.209 -2.069 1.00 0.00 C ATOM 386 O ARG A 45 15.145 -0.801 -1.990 1.00 0.00 O ATOM 387 CB ARG A 45 13.098 0.313 -3.904 1.00 0.00 C ATOM 388 CG ARG A 45 12.993 -0.673 -5.071 1.00 0.00 C ATOM 389 CD ARG A 45 13.262 0.014 -6.413 1.00 0.00 C ATOM 390 NE ARG A 45 14.661 0.453 -6.540 1.00 0.00 N ATOM 391 CZ ARG A 45 15.137 1.679 -6.298 1.00 0.00 C ATOM 392 NH1 ARG A 45 14.342 2.727 -6.050 1.00 0.00 N ATOM 393 NH2 ARG A 45 16.458 1.906 -6.385 1.00 0.00 N ATOM 0 H ARG A 45 13.578 1.449 -1.636 1.00 0.00 H new ATOM 0 HA ARG A 45 11.947 -0.913 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.383 1.120 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.092 0.761 -3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 45 13.706 -1.485 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.999 -1.120 -5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.023 -0.672 -7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.602 0.875 -6.518 1.00 0.00 H new ATOM 0 HE ARG A 45 15.336 -0.249 -6.843 1.00 0.00 H new ATOM 0 HH11 ARG A 45 13.329 2.608 -6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.749 3.645 -5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 45 17.091 1.146 -6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 45 16.828 2.839 -6.202 1.00 0.00 H new ATOM 400 N LYS A 46 13.599 -2.410 -1.651 1.00 0.00 N ATOM 401 CA LYS A 46 14.503 -3.372 -1.003 1.00 0.00 C ATOM 402 C LYS A 46 15.426 -4.086 -1.999 1.00 0.00 C ATOM 403 O LYS A 46 14.992 -4.852 -2.858 1.00 0.00 O ATOM 404 CB LYS A 46 13.645 -4.348 -0.199 1.00 0.00 C ATOM 405 CG LYS A 46 14.430 -5.090 0.883 1.00 0.00 C ATOM 406 CD LYS A 46 13.484 -6.024 1.641 1.00 0.00 C ATOM 407 CE LYS A 46 14.214 -6.847 2.702 1.00 0.00 C ATOM 408 NZ LYS A 46 13.266 -7.796 3.301 1.00 0.00 N ATOM 0 H LYS A 46 12.643 -2.752 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 46 15.182 -2.840 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 46 12.824 -3.802 0.267 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.199 -5.075 -0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.241 -5.662 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 46 14.886 -4.378 1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.699 -5.436 2.116 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.996 -6.696 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 46 15.051 -7.382 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 46 14.628 -6.192 3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 13.752 -8.362 4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 12.481 -7.273 3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.892 -8.426 2.563 1.00 0.00 H new ATOM 413 N LYS A 47 16.716 -3.891 -1.757 1.00 0.00 N ATOM 414 CA LYS A 47 17.832 -4.421 -2.547 1.00 0.00 C ATOM 415 C LYS A 47 18.409 -5.684 -1.896 1.00 0.00 C ATOM 416 O LYS A 47 19.217 -5.635 -0.976 1.00 0.00 O ATOM 417 CB LYS A 47 18.934 -3.362 -2.694 1.00 0.00 C ATOM 418 CG LYS A 47 18.514 -2.188 -3.564 1.00 0.00 C ATOM 419 CD LYS A 47 18.386 -2.564 -5.040 1.00 0.00 C ATOM 420 CE LYS A 47 17.415 -1.633 -5.764 1.00 0.00 C ATOM 421 NZ LYS A 47 16.057 -1.906 -5.255 1.00 0.00 N ATOM 0 H LYS A 47 17.034 -3.331 -0.966 1.00 0.00 H new ATOM 0 HA LYS A 47 17.453 -4.680 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 47 19.212 -2.995 -1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.822 -3.826 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 47 17.560 -1.800 -3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.243 -1.385 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 47 19.365 -2.515 -5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.040 -3.594 -5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 47 17.685 -0.591 -5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 47 17.459 -1.799 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.411 -2.063 -6.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.076 -2.754 -4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.726 -1.093 -4.697 1.00 0.00 H new ATOM 426 N LYS A 48 17.814 -6.801 -2.307 1.00 0.00 N ATOM 427 CA LYS A 48 18.254 -8.140 -1.889 1.00 0.00 C ATOM 428 C LYS A 48 19.307 -8.762 -2.809 1.00 0.00 C ATOM 429 O LYS A 48 20.167 -9.498 -2.260 1.00 0.00 O ATOM 430 CB LYS A 48 17.040 -9.066 -1.786 1.00 0.00 C ATOM 431 CG LYS A 48 16.139 -8.690 -0.608 1.00 0.00 C ATOM 432 CD LYS A 48 14.769 -9.377 -0.678 1.00 0.00 C ATOM 433 CE LYS A 48 13.896 -8.866 -1.823 1.00 0.00 C ATOM 434 NZ LYS A 48 13.575 -7.438 -1.638 1.00 0.00 N ATOM 435 OXT LYS A 48 19.224 -8.521 -4.024 1.00 0.00 O ATOM 0 H LYS A 48 17.013 -6.809 -2.939 1.00 0.00 H new ATOM 0 HA LYS A 48 18.734 -8.020 -0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 48 16.467 -9.019 -2.712 1.00 0.00 H new ATOM 0 HB3 LYS A 48 17.377 -10.096 -1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 48 16.632 -8.963 0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 48 16.000 -7.609 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 48 14.914 -10.451 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 48 14.245 -9.225 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.413 -9.007 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.975 -9.447 -1.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.546 -7.323 -1.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 14.046 -7.085 -0.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.907 -6.898 -2.462 1.00 0.00 H new TER 440 LYS A 48