USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 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+ -116:sc= -1.13 (180deg=-4.65!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0621 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -140:sc= -0.708 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.521 X(o=-0.52,f=-0.17) USER MOD Single : A 32 LYS NZ :NH3+ -143:sc= -0.733 (180deg=-2.2!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -30:sc= -0.938 USER MOD Single : A 37 TYR OH : rot 101:sc= 1.11 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0992 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.714 -2.142 6.823 1.00 0.00 N ATOM 2 CA ALA A 1 5.486 -0.986 7.360 1.00 0.00 C ATOM 3 C ALA A 1 4.950 0.311 6.752 1.00 0.00 C ATOM 4 O ALA A 1 5.695 1.120 6.235 1.00 0.00 O ATOM 5 CB ALA A 1 6.965 -1.148 6.998 1.00 0.00 C ATOM 0 H1 ALA A 1 4.199 -2.606 7.598 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.036 -1.806 6.109 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.367 -2.823 6.386 1.00 0.00 H new ATOM 0 HA ALA A 1 5.380 -0.949 8.444 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.530 -0.303 7.390 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.347 -2.072 7.432 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.072 -1.184 5.914 1.00 0.00 H new ATOM 13 N ALA A 2 3.663 0.513 6.810 1.00 0.00 N ATOM 14 CA ALA A 2 3.076 1.756 6.235 1.00 0.00 C ATOM 15 C ALA A 2 3.414 1.837 4.745 1.00 0.00 C ATOM 16 O ALA A 2 4.417 1.317 4.298 1.00 0.00 O ATOM 17 CB ALA A 2 3.653 2.976 6.956 1.00 0.00 C ATOM 0 H ALA A 2 2.992 -0.129 7.231 1.00 0.00 H new ATOM 0 HA ALA A 2 1.994 1.738 6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.223 3.885 6.535 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.412 2.919 8.018 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.736 2.995 6.830 1.00 0.00 H new ATOM 23 N CYS A 3 2.585 2.483 3.971 1.00 0.00 N ATOM 24 CA CYS A 3 2.864 2.591 2.510 1.00 0.00 C ATOM 25 C CYS A 3 1.654 3.208 1.803 1.00 0.00 C ATOM 26 O CYS A 3 0.538 2.750 1.947 1.00 0.00 O ATOM 27 CB CYS A 3 3.138 1.193 1.945 1.00 0.00 C ATOM 28 SG CYS A 3 3.107 1.243 0.132 1.00 0.00 S ATOM 0 H CYS A 3 1.729 2.940 4.286 1.00 0.00 H new ATOM 0 HA CYS A 3 3.735 3.226 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.108 0.835 2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.390 0.490 2.311 1.00 0.00 H new ATOM 33 N LYS A 4 1.870 4.239 1.032 1.00 0.00 N ATOM 34 CA LYS A 4 0.735 4.881 0.310 1.00 0.00 C ATOM 35 C LYS A 4 0.258 3.950 -0.807 1.00 0.00 C ATOM 36 O LYS A 4 0.816 2.895 -1.025 1.00 0.00 O ATOM 37 CB LYS A 4 1.200 6.208 -0.294 1.00 0.00 C ATOM 38 CG LYS A 4 0.635 7.370 0.526 1.00 0.00 C ATOM 39 CD LYS A 4 1.598 7.704 1.667 1.00 0.00 C ATOM 40 CE LYS A 4 2.773 8.519 1.123 1.00 0.00 C ATOM 41 NZ LYS A 4 3.991 8.235 1.934 1.00 0.00 N ATOM 0 H LYS A 4 2.783 4.664 0.871 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.083 5.068 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.289 6.253 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.868 6.284 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.492 8.243 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.343 7.104 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.079 8.268 2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.962 6.787 2.130 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.952 8.267 0.078 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.539 9.583 1.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.791 8.788 1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.817 8.497 2.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.217 7.221 1.878 1.00 0.00 H new ATOM 55 N CYS A 5 -0.771 4.328 -1.514 1.00 0.00 N ATOM 56 CA CYS A 5 -1.276 3.456 -2.612 1.00 0.00 C ATOM 57 C CYS A 5 -0.742 3.957 -3.956 1.00 0.00 C ATOM 58 O CYS A 5 -0.062 4.961 -4.031 1.00 0.00 O ATOM 59 CB CYS A 5 -2.805 3.486 -2.626 1.00 0.00 C ATOM 60 SG CYS A 5 -3.443 1.954 -1.895 1.00 0.00 S ATOM 0 H CYS A 5 -1.283 5.200 -1.380 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.934 2.434 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.168 4.348 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.168 3.593 -3.648 1.00 0.00 H new ATOM 65 N ASP A 6 -1.042 3.261 -5.019 1.00 0.00 N ATOM 66 CA ASP A 6 -0.552 3.692 -6.359 1.00 0.00 C ATOM 67 C ASP A 6 -0.748 5.200 -6.516 1.00 0.00 C ATOM 68 O ASP A 6 0.059 5.881 -7.117 1.00 0.00 O ATOM 69 CB ASP A 6 -1.337 2.959 -7.449 1.00 0.00 C ATOM 70 CG ASP A 6 -0.368 2.190 -8.348 1.00 0.00 C ATOM 71 OD1 ASP A 6 0.808 2.514 -8.331 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.817 1.290 -9.037 1.00 0.00 O ATOM 0 H ASP A 6 -1.606 2.411 -5.017 1.00 0.00 H new ATOM 0 HA ASP A 6 0.508 3.454 -6.451 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.053 2.272 -6.997 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.910 3.672 -8.041 1.00 0.00 H new ATOM 77 N ASP A 7 -1.815 5.729 -5.984 1.00 0.00 N ATOM 78 CA ASP A 7 -2.059 7.194 -6.108 1.00 0.00 C ATOM 79 C ASP A 7 -3.441 7.530 -5.543 1.00 0.00 C ATOM 80 O ASP A 7 -4.448 7.370 -6.204 1.00 0.00 O ATOM 81 CB ASP A 7 -1.998 7.599 -7.581 1.00 0.00 C ATOM 82 CG ASP A 7 -2.514 9.030 -7.739 1.00 0.00 C ATOM 83 OD1 ASP A 7 -1.710 9.943 -7.650 1.00 0.00 O ATOM 84 OD2 ASP A 7 -3.706 9.189 -7.948 1.00 0.00 O ATOM 0 H ASP A 7 -2.528 5.211 -5.470 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.296 7.738 -5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.973 7.528 -7.946 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.599 6.916 -8.182 1.00 0.00 H new ATOM 89 N GLU A 8 -3.496 7.997 -4.327 1.00 0.00 N ATOM 90 CA GLU A 8 -4.812 8.345 -3.722 1.00 0.00 C ATOM 91 C GLU A 8 -5.243 9.736 -4.196 1.00 0.00 C ATOM 92 O GLU A 8 -6.220 10.287 -3.729 1.00 0.00 O ATOM 93 CB GLU A 8 -4.689 8.342 -2.196 1.00 0.00 C ATOM 94 CG GLU A 8 -3.917 7.100 -1.749 1.00 0.00 C ATOM 95 CD GLU A 8 -4.805 6.244 -0.844 1.00 0.00 C ATOM 96 OE1 GLU A 8 -5.224 6.744 0.187 1.00 0.00 O ATOM 97 OE2 GLU A 8 -5.051 5.103 -1.198 1.00 0.00 O ATOM 0 H GLU A 8 -2.687 8.153 -3.726 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.557 7.611 -4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.175 9.243 -1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.679 8.351 -1.741 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.602 6.523 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.013 7.393 -1.216 1.00 0.00 H new ATOM 104 N GLY A 9 -4.524 10.309 -5.124 1.00 0.00 N ATOM 105 CA GLY A 9 -4.896 11.662 -5.626 1.00 0.00 C ATOM 106 C GLY A 9 -3.718 12.267 -6.396 1.00 0.00 C ATOM 107 O GLY A 9 -2.638 11.711 -6.410 1.00 0.00 O ATOM 0 H GLY A 9 -3.696 9.898 -5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.770 11.593 -6.274 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.168 12.308 -4.792 1.00 0.00 H new ATOM 111 N PRO A 10 -3.966 13.395 -7.014 1.00 0.00 N ATOM 112 CA PRO A 10 -2.937 14.119 -7.808 1.00 0.00 C ATOM 113 C PRO A 10 -2.020 14.929 -6.886 1.00 0.00 C ATOM 114 O PRO A 10 -0.833 15.044 -7.119 1.00 0.00 O ATOM 115 CB PRO A 10 -3.787 15.033 -8.682 1.00 0.00 C ATOM 116 CG PRO A 10 -5.126 15.227 -7.967 1.00 0.00 C ATOM 117 CD PRO A 10 -5.301 14.061 -6.983 1.00 0.00 C ATOM 0 HA PRO A 10 -2.276 13.467 -8.379 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.290 15.991 -8.834 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.937 14.592 -9.667 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.143 16.180 -7.438 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.945 15.247 -8.686 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.554 14.411 -5.982 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.097 13.385 -7.295 1.00 0.00 H new ATOM 125 N ASP A 11 -2.563 15.488 -5.840 1.00 0.00 N ATOM 126 CA ASP A 11 -1.729 16.287 -4.899 1.00 0.00 C ATOM 127 C ASP A 11 -0.562 15.430 -4.405 1.00 0.00 C ATOM 128 O ASP A 11 -0.278 14.384 -4.954 1.00 0.00 O ATOM 129 CB ASP A 11 -2.586 16.713 -3.705 1.00 0.00 C ATOM 130 CG ASP A 11 -3.441 17.921 -4.095 1.00 0.00 C ATOM 131 OD1 ASP A 11 -4.428 17.725 -4.783 1.00 0.00 O ATOM 132 OD2 ASP A 11 -3.091 19.021 -3.698 1.00 0.00 O ATOM 0 H ASP A 11 -3.551 15.426 -5.596 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.344 17.170 -5.408 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.225 15.888 -3.390 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.948 16.964 -2.857 1.00 0.00 H new ATOM 137 N ILE A 12 0.110 15.855 -3.368 1.00 0.00 N ATOM 138 CA ILE A 12 1.249 15.048 -2.842 1.00 0.00 C ATOM 139 C ILE A 12 0.703 13.753 -2.240 1.00 0.00 C ATOM 140 O ILE A 12 0.438 13.691 -1.065 1.00 0.00 O ATOM 141 CB ILE A 12 2.005 15.824 -1.772 1.00 0.00 C ATOM 142 CG1 ILE A 12 1.874 17.333 -2.013 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.484 15.434 -1.811 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.093 17.639 -3.495 1.00 0.00 C ATOM 0 H ILE A 12 -0.079 16.722 -2.865 1.00 0.00 H new ATOM 0 HA ILE A 12 1.935 14.824 -3.659 1.00 0.00 H new ATOM 0 HB ILE A 12 1.581 15.582 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.887 17.676 -1.703 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.603 17.872 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.027 15.989 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.583 14.365 -1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.897 15.670 -2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.999 18.712 -3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.090 17.311 -3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.347 17.112 -4.089 1.00 0.00 H new ATOM 156 N ARG A 13 0.539 12.748 -3.074 1.00 0.00 N ATOM 157 CA ARG A 13 0.005 11.412 -2.691 1.00 0.00 C ATOM 158 C ARG A 13 0.301 11.144 -1.252 1.00 0.00 C ATOM 159 O ARG A 13 1.192 10.403 -0.885 1.00 0.00 O ATOM 160 CB ARG A 13 0.648 10.328 -3.551 1.00 0.00 C ATOM 161 CG ARG A 13 2.068 10.751 -3.941 1.00 0.00 C ATOM 162 CD ARG A 13 3.002 9.542 -3.854 1.00 0.00 C ATOM 163 NE ARG A 13 3.594 9.471 -2.490 1.00 0.00 N ATOM 164 CZ ARG A 13 4.421 10.397 -2.088 1.00 0.00 C ATOM 165 NH1 ARG A 13 5.694 10.297 -2.357 1.00 0.00 N ATOM 166 NH2 ARG A 13 3.976 11.423 -1.416 1.00 0.00 N ATOM 0 H ARG A 13 0.772 12.816 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.074 11.404 -2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.677 9.386 -3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.050 10.159 -4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.073 11.156 -4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.418 11.543 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.451 8.627 -4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.791 9.624 -4.601 1.00 0.00 H new ATOM 0 HE ARG A 13 3.353 8.698 -1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.043 9.495 -2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.340 11.021 -2.043 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.981 11.502 -1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.623 12.146 -1.102 1.00 0.00 H new ATOM 180 N THR A 14 -0.447 11.777 -0.448 1.00 0.00 N ATOM 181 CA THR A 14 -0.258 11.635 1.005 1.00 0.00 C ATOM 182 C THR A 14 -1.107 10.468 1.512 1.00 0.00 C ATOM 183 O THR A 14 -0.595 9.446 1.924 1.00 0.00 O ATOM 184 CB THR A 14 -0.678 12.925 1.713 1.00 0.00 C ATOM 185 OG1 THR A 14 -1.795 13.489 1.043 1.00 0.00 O ATOM 186 CG2 THR A 14 0.484 13.919 1.698 1.00 0.00 C ATOM 0 H THR A 14 -1.202 12.404 -0.727 1.00 0.00 H new ATOM 0 HA THR A 14 0.794 11.441 1.217 1.00 0.00 H new ATOM 0 HB THR A 14 -0.948 12.702 2.745 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.066 14.314 1.496 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.184 14.837 2.202 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.341 13.485 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.757 14.144 0.667 1.00 0.00 H new ATOM 194 N ALA A 15 -2.403 10.612 1.476 1.00 0.00 N ATOM 195 CA ALA A 15 -3.293 9.513 1.946 1.00 0.00 C ATOM 196 C ALA A 15 -2.916 9.115 3.376 1.00 0.00 C ATOM 197 O ALA A 15 -1.875 9.497 3.873 1.00 0.00 O ATOM 198 CB ALA A 15 -3.137 8.302 1.023 1.00 0.00 C ATOM 0 H ALA A 15 -2.885 11.446 1.140 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.327 9.856 1.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.787 7.497 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.411 8.582 0.006 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.101 7.963 1.039 1.00 0.00 H new ATOM 204 N PRO A 16 -3.784 8.355 3.992 1.00 0.00 N ATOM 205 CA PRO A 16 -3.585 7.869 5.384 1.00 0.00 C ATOM 206 C PRO A 16 -2.717 6.614 5.406 1.00 0.00 C ATOM 207 O PRO A 16 -2.702 5.875 6.370 1.00 0.00 O ATOM 208 CB PRO A 16 -5.006 7.544 5.817 1.00 0.00 C ATOM 209 CG PRO A 16 -5.823 7.287 4.545 1.00 0.00 C ATOM 210 CD PRO A 16 -5.059 7.902 3.364 1.00 0.00 C ATOM 0 HA PRO A 16 -3.079 8.588 6.029 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.019 6.668 6.466 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.432 8.369 6.387 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.965 6.217 4.392 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.814 7.731 4.632 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.883 7.173 2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.606 8.732 2.917 1.00 0.00 H new ATOM 218 N LEU A 17 -2.000 6.364 4.353 1.00 0.00 N ATOM 219 CA LEU A 17 -1.138 5.158 4.313 1.00 0.00 C ATOM 220 C LEU A 17 -2.005 3.903 4.436 1.00 0.00 C ATOM 221 O LEU A 17 -1.781 3.062 5.283 1.00 0.00 O ATOM 222 CB LEU A 17 -0.134 5.203 5.469 1.00 0.00 C ATOM 223 CG LEU A 17 1.009 6.159 5.122 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.915 5.514 4.072 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.434 7.464 4.568 1.00 0.00 C ATOM 0 H LEU A 17 -1.974 6.945 3.515 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.598 5.133 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.631 5.531 6.382 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.259 4.205 5.661 1.00 0.00 H new ATOM 0 HG LEU A 17 1.589 6.371 6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.729 6.196 3.825 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.327 4.585 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.336 5.300 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.249 8.145 4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.148 7.253 3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.209 7.925 5.317 1.00 0.00 H new ATOM 237 N THR A 18 -2.995 3.770 3.595 1.00 0.00 N ATOM 238 CA THR A 18 -3.874 2.569 3.664 1.00 0.00 C ATOM 239 C THR A 18 -3.145 1.367 3.061 1.00 0.00 C ATOM 240 O THR A 18 -3.640 0.257 3.079 1.00 0.00 O ATOM 241 CB THR A 18 -5.160 2.831 2.877 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.929 2.580 1.497 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.592 4.286 3.069 1.00 0.00 C ATOM 0 H THR A 18 -3.232 4.441 2.864 1.00 0.00 H new ATOM 0 HA THR A 18 -4.121 2.360 4.705 1.00 0.00 H new ATOM 0 HB THR A 18 -5.948 2.171 3.239 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.752 2.746 0.992 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.508 4.471 2.508 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.770 4.476 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.806 4.950 2.709 1.00 0.00 H new ATOM 251 N GLY A 19 -1.972 1.576 2.526 1.00 0.00 N ATOM 252 CA GLY A 19 -1.216 0.442 1.924 1.00 0.00 C ATOM 253 C GLY A 19 -0.566 -0.384 3.034 1.00 0.00 C ATOM 254 O GLY A 19 0.021 0.149 3.956 1.00 0.00 O ATOM 0 H GLY A 19 -1.506 2.482 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.886 -0.184 1.335 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.453 0.820 1.243 1.00 0.00 H new ATOM 258 N THR A 20 -0.667 -1.682 2.958 1.00 0.00 N ATOM 259 CA THR A 20 -0.054 -2.540 4.011 1.00 0.00 C ATOM 260 C THR A 20 1.000 -3.451 3.380 1.00 0.00 C ATOM 261 O THR A 20 0.763 -4.085 2.371 1.00 0.00 O ATOM 262 CB THR A 20 -1.141 -3.393 4.670 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.375 -2.690 4.639 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.754 -3.686 6.120 1.00 0.00 C ATOM 0 H THR A 20 -1.147 -2.186 2.213 1.00 0.00 H new ATOM 0 HA THR A 20 0.419 -1.909 4.764 1.00 0.00 H new ATOM 0 HB THR A 20 -1.244 -4.333 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.850 -2.826 5.485 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.529 -4.293 6.588 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.193 -4.226 6.142 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.650 -2.748 6.665 1.00 0.00 H new ATOM 272 N VAL A 21 2.165 -3.520 3.966 1.00 0.00 N ATOM 273 CA VAL A 21 3.235 -4.388 3.400 1.00 0.00 C ATOM 274 C VAL A 21 2.868 -5.858 3.617 1.00 0.00 C ATOM 275 O VAL A 21 2.728 -6.315 4.733 1.00 0.00 O ATOM 276 CB VAL A 21 4.560 -4.085 4.101 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.647 -5.020 3.568 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.960 -2.633 3.826 1.00 0.00 C ATOM 0 H VAL A 21 2.421 -3.012 4.813 1.00 0.00 H new ATOM 0 HA VAL A 21 3.335 -4.192 2.332 1.00 0.00 H new ATOM 0 HB VAL A 21 4.445 -4.236 5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.591 -4.803 4.068 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.364 -6.055 3.761 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.762 -4.869 2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.904 -2.415 4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.074 -2.484 2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.187 -1.965 4.205 1.00 0.00 H new ATOM 288 N ASP A 22 2.712 -6.602 2.556 1.00 0.00 N ATOM 289 CA ASP A 22 2.356 -8.041 2.702 1.00 0.00 C ATOM 290 C ASP A 22 3.610 -8.899 2.523 1.00 0.00 C ATOM 291 O ASP A 22 3.918 -9.345 1.436 1.00 0.00 O ATOM 292 CB ASP A 22 1.321 -8.420 1.640 1.00 0.00 C ATOM 293 CG ASP A 22 0.053 -7.590 1.841 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.168 -6.478 2.330 1.00 0.00 O ATOM 295 OD2 ASP A 22 -1.013 -8.081 1.505 1.00 0.00 O ATOM 0 H ASP A 22 2.816 -6.275 1.595 1.00 0.00 H new ATOM 0 HA ASP A 22 1.939 -8.213 3.694 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.727 -8.247 0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.087 -9.482 1.708 1.00 0.00 H new ATOM 300 N LEU A 23 4.336 -9.132 3.582 1.00 0.00 N ATOM 301 CA LEU A 23 5.570 -9.961 3.471 1.00 0.00 C ATOM 302 C LEU A 23 5.266 -11.222 2.659 1.00 0.00 C ATOM 303 O LEU A 23 4.570 -12.110 3.110 1.00 0.00 O ATOM 304 CB LEU A 23 6.045 -10.358 4.871 1.00 0.00 C ATOM 305 CG LEU A 23 7.240 -9.490 5.270 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.444 -9.844 4.398 1.00 0.00 C ATOM 307 CD2 LEU A 23 6.884 -8.014 5.073 1.00 0.00 C ATOM 0 H LEU A 23 4.129 -8.785 4.518 1.00 0.00 H new ATOM 0 HA LEU A 23 6.350 -9.387 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.235 -10.233 5.590 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.326 -11.411 4.886 1.00 0.00 H new ATOM 0 HG LEU A 23 7.486 -9.670 6.317 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.295 -9.225 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.697 -10.895 4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.200 -9.665 3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.734 -7.394 5.357 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.638 -7.836 4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.026 -7.760 5.696 1.00 0.00 H new ATOM 319 N GLY A 24 5.782 -11.306 1.463 1.00 0.00 N ATOM 320 CA GLY A 24 5.522 -12.510 0.623 1.00 0.00 C ATOM 321 C GLY A 24 4.572 -12.141 -0.518 1.00 0.00 C ATOM 322 O GLY A 24 3.741 -12.930 -0.926 1.00 0.00 O ATOM 0 H GLY A 24 6.372 -10.594 1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.459 -12.895 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.087 -13.303 1.231 1.00 0.00 H new ATOM 326 N SER A 25 4.688 -10.950 -1.037 1.00 0.00 N ATOM 327 CA SER A 25 3.791 -10.533 -2.152 1.00 0.00 C ATOM 328 C SER A 25 2.374 -10.324 -1.615 1.00 0.00 C ATOM 329 O SER A 25 2.054 -10.717 -0.511 1.00 0.00 O ATOM 330 CB SER A 25 3.775 -11.620 -3.227 1.00 0.00 C ATOM 331 OG SER A 25 4.028 -11.030 -4.495 1.00 0.00 O ATOM 0 H SER A 25 5.364 -10.248 -0.738 1.00 0.00 H new ATOM 0 HA SER A 25 4.156 -9.601 -2.584 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.529 -12.376 -3.008 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.810 -12.126 -3.235 1.00 0.00 H new ATOM 0 HG SER A 25 4.020 -11.725 -5.186 1.00 0.00 H new ATOM 337 N CYS A 26 1.521 -9.710 -2.389 1.00 0.00 N ATOM 338 CA CYS A 26 0.126 -9.477 -1.922 1.00 0.00 C ATOM 339 C CYS A 26 -0.436 -10.771 -1.328 1.00 0.00 C ATOM 340 O CYS A 26 0.080 -11.847 -1.561 1.00 0.00 O ATOM 341 CB CYS A 26 -0.741 -9.040 -3.105 1.00 0.00 C ATOM 342 SG CYS A 26 -0.723 -7.233 -3.230 1.00 0.00 S ATOM 0 H CYS A 26 1.730 -9.360 -3.324 1.00 0.00 H new ATOM 0 HA CYS A 26 0.123 -8.697 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.366 -9.483 -4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.763 -9.396 -2.972 1.00 0.00 H new ATOM 347 N ASN A 27 -1.488 -10.677 -0.563 1.00 0.00 N ATOM 348 CA ASN A 27 -2.081 -11.902 0.044 1.00 0.00 C ATOM 349 C ASN A 27 -3.484 -12.124 -0.525 1.00 0.00 C ATOM 350 O ASN A 27 -3.871 -11.520 -1.505 1.00 0.00 O ATOM 351 CB ASN A 27 -2.168 -11.728 1.561 1.00 0.00 C ATOM 352 CG ASN A 27 -1.300 -12.785 2.247 1.00 0.00 C ATOM 353 OD1 ASN A 27 -1.668 -13.313 3.278 1.00 0.00 O ATOM 354 ND2 ASN A 27 -0.155 -13.116 1.715 1.00 0.00 N ATOM 0 H ASN A 27 -1.963 -9.805 -0.332 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.454 -12.763 -0.188 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.834 -10.729 1.843 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.203 -11.823 1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.432 -13.819 2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.153 -12.672 0.850 1.00 0.00 H new ATOM 361 N ALA A 28 -4.249 -12.990 0.083 1.00 0.00 N ATOM 362 CA ALA A 28 -5.626 -13.250 -0.424 1.00 0.00 C ATOM 363 C ALA A 28 -6.599 -12.251 0.207 1.00 0.00 C ATOM 364 O ALA A 28 -6.678 -12.125 1.413 1.00 0.00 O ATOM 365 CB ALA A 28 -6.046 -14.675 -0.052 1.00 0.00 C ATOM 0 H ALA A 28 -3.980 -13.527 0.907 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.641 -13.137 -1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.053 -14.866 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.353 -15.387 -0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.031 -14.787 1.032 1.00 0.00 H new ATOM 371 N GLY A 29 -7.340 -11.542 -0.598 1.00 0.00 N ATOM 372 CA GLY A 29 -8.306 -10.552 -0.044 1.00 0.00 C ATOM 373 C GLY A 29 -7.707 -9.148 -0.132 1.00 0.00 C ATOM 374 O GLY A 29 -8.395 -8.157 0.015 1.00 0.00 O ATOM 0 H GLY A 29 -7.319 -11.605 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.244 -10.594 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.538 -10.795 0.993 1.00 0.00 H new ATOM 378 N TRP A 30 -6.427 -9.052 -0.373 1.00 0.00 N ATOM 379 CA TRP A 30 -5.785 -7.712 -0.471 1.00 0.00 C ATOM 380 C TRP A 30 -5.609 -7.337 -1.943 1.00 0.00 C ATOM 381 O TRP A 30 -5.609 -8.184 -2.815 1.00 0.00 O ATOM 382 CB TRP A 30 -4.416 -7.752 0.210 1.00 0.00 C ATOM 383 CG TRP A 30 -4.592 -8.045 1.666 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.903 -9.254 2.184 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.471 -7.133 2.796 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.981 -9.144 3.561 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.723 -7.855 3.987 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.172 -5.763 2.902 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.679 -7.241 5.238 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.126 -5.140 4.161 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.379 -5.878 5.326 1.00 0.00 C ATOM 0 H TRP A 30 -5.799 -9.845 -0.506 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.415 -6.971 0.021 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.790 -8.515 -0.252 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.905 -6.798 0.079 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.064 -10.158 1.616 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.202 -9.920 4.185 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.976 -5.186 2.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.875 -7.814 6.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.895 -4.087 4.231 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.342 -5.394 6.291 1.00 0.00 H new ATOM 402 N GLU A 31 -5.460 -6.072 -2.229 1.00 0.00 N ATOM 403 CA GLU A 31 -5.285 -5.645 -3.646 1.00 0.00 C ATOM 404 C GLU A 31 -4.009 -4.809 -3.773 1.00 0.00 C ATOM 405 O GLU A 31 -3.898 -3.739 -3.210 1.00 0.00 O ATOM 406 CB GLU A 31 -6.488 -4.805 -4.078 1.00 0.00 C ATOM 407 CG GLU A 31 -6.842 -3.810 -2.972 1.00 0.00 C ATOM 408 CD GLU A 31 -7.375 -2.519 -3.596 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.528 -2.508 -3.993 1.00 0.00 O ATOM 410 OE2 GLU A 31 -6.620 -1.563 -3.665 1.00 0.00 O ATOM 0 H GLU A 31 -5.452 -5.317 -1.543 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.208 -6.526 -4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.260 -4.272 -5.001 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.340 -5.452 -4.286 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.591 -4.241 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.962 -3.597 -2.365 1.00 0.00 H new ATOM 417 N LYS A 32 -3.044 -5.290 -4.509 1.00 0.00 N ATOM 418 CA LYS A 32 -1.777 -4.523 -4.671 1.00 0.00 C ATOM 419 C LYS A 32 -2.106 -3.051 -4.926 1.00 0.00 C ATOM 420 O LYS A 32 -3.153 -2.721 -5.446 1.00 0.00 O ATOM 421 CB LYS A 32 -0.991 -5.082 -5.858 1.00 0.00 C ATOM 422 CG LYS A 32 0.491 -5.170 -5.493 1.00 0.00 C ATOM 423 CD LYS A 32 1.103 -6.414 -6.142 1.00 0.00 C ATOM 424 CE LYS A 32 0.871 -6.367 -7.653 1.00 0.00 C ATOM 425 NZ LYS A 32 -0.293 -7.230 -8.003 1.00 0.00 N ATOM 0 H LYS A 32 -3.079 -6.181 -5.005 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.178 -4.612 -3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.369 -6.068 -6.126 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.124 -4.442 -6.730 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.014 -4.275 -5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.608 -5.217 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.171 -6.461 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.654 -7.314 -5.722 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.686 -5.341 -7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.762 -6.709 -8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.112 -7.706 -8.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.432 -7.943 -7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.148 -6.643 -8.085 1.00 0.00 H new ATOM 439 N CYS A 33 -1.221 -2.163 -4.564 1.00 0.00 N ATOM 440 CA CYS A 33 -1.494 -0.714 -4.788 1.00 0.00 C ATOM 441 C CYS A 33 -0.297 -0.053 -5.481 1.00 0.00 C ATOM 442 O CYS A 33 -0.396 1.045 -5.992 1.00 0.00 O ATOM 443 CB CYS A 33 -1.749 -0.026 -3.445 1.00 0.00 C ATOM 444 SG CYS A 33 -3.442 0.613 -3.411 1.00 0.00 S ATOM 0 H CYS A 33 -0.325 -2.376 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.374 -0.614 -5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.598 -0.731 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.038 0.787 -3.299 1.00 0.00 H new ATOM 449 N ALA A 34 0.834 -0.706 -5.506 1.00 0.00 N ATOM 450 CA ALA A 34 2.026 -0.104 -6.166 1.00 0.00 C ATOM 451 C ALA A 34 2.786 -1.188 -6.933 1.00 0.00 C ATOM 452 O ALA A 34 2.951 -2.295 -6.461 1.00 0.00 O ATOM 453 CB ALA A 34 2.942 0.505 -5.104 1.00 0.00 C ATOM 0 H ALA A 34 0.983 -1.629 -5.098 1.00 0.00 H new ATOM 0 HA ALA A 34 1.704 0.674 -6.859 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.815 0.946 -5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.401 1.277 -4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.264 -0.273 -4.412 1.00 0.00 H new ATOM 459 N SER A 35 3.253 -0.878 -8.113 1.00 0.00 N ATOM 460 CA SER A 35 4.005 -1.891 -8.906 1.00 0.00 C ATOM 461 C SER A 35 4.991 -2.616 -7.988 1.00 0.00 C ATOM 462 O SER A 35 4.808 -3.768 -7.650 1.00 0.00 O ATOM 463 CB SER A 35 4.772 -1.195 -10.030 1.00 0.00 C ATOM 464 OG SER A 35 4.651 -1.958 -11.223 1.00 0.00 O ATOM 0 H SER A 35 3.146 0.032 -8.561 1.00 0.00 H new ATOM 0 HA SER A 35 3.308 -2.609 -9.337 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.379 -0.190 -10.186 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.822 -1.088 -9.758 1.00 0.00 H new ATOM 0 HG SER A 35 5.140 -1.514 -11.947 1.00 0.00 H new ATOM 470 N TYR A 36 6.032 -1.946 -7.575 1.00 0.00 N ATOM 471 CA TYR A 36 7.024 -2.594 -6.673 1.00 0.00 C ATOM 472 C TYR A 36 7.231 -1.715 -5.437 1.00 0.00 C ATOM 473 O TYR A 36 8.174 -0.954 -5.355 1.00 0.00 O ATOM 474 CB TYR A 36 8.355 -2.766 -7.406 1.00 0.00 C ATOM 475 CG TYR A 36 9.190 -3.800 -6.690 1.00 0.00 C ATOM 476 CD1 TYR A 36 8.611 -5.006 -6.276 1.00 0.00 C ATOM 477 CD2 TYR A 36 10.546 -3.552 -6.440 1.00 0.00 C ATOM 478 CE1 TYR A 36 9.386 -5.963 -5.613 1.00 0.00 C ATOM 479 CE2 TYR A 36 11.321 -4.511 -5.776 1.00 0.00 C ATOM 480 CZ TYR A 36 10.741 -5.716 -5.362 1.00 0.00 C ATOM 481 OH TYR A 36 11.506 -6.661 -4.708 1.00 0.00 O ATOM 0 H TYR A 36 6.238 -0.978 -7.823 1.00 0.00 H new ATOM 0 HA TYR A 36 6.653 -3.573 -6.370 1.00 0.00 H new ATOM 0 HB2 TYR A 36 8.178 -3.075 -8.436 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.887 -1.816 -7.445 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.566 -5.197 -6.469 1.00 0.00 H new ATOM 0 HD2 TYR A 36 10.993 -2.622 -6.759 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.939 -6.893 -5.294 1.00 0.00 H new ATOM 0 HE2 TYR A 36 12.367 -4.321 -5.583 1.00 0.00 H new ATOM 0 HH TYR A 36 10.939 -7.173 -4.094 1.00 0.00 H new ATOM 491 N TYR A 37 6.353 -1.818 -4.477 1.00 0.00 N ATOM 492 CA TYR A 37 6.487 -0.993 -3.243 1.00 0.00 C ATOM 493 C TYR A 37 7.952 -0.963 -2.798 1.00 0.00 C ATOM 494 O TYR A 37 8.727 -0.140 -3.241 1.00 0.00 O ATOM 495 CB TYR A 37 5.626 -1.607 -2.138 1.00 0.00 C ATOM 496 CG TYR A 37 5.902 -0.906 -0.829 1.00 0.00 C ATOM 497 CD1 TYR A 37 5.878 0.491 -0.765 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.180 -1.657 0.319 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.132 1.139 0.450 1.00 0.00 C ATOM 500 CE2 TYR A 37 6.434 -1.010 1.533 1.00 0.00 C ATOM 501 CZ TYR A 37 6.410 0.388 1.599 1.00 0.00 C ATOM 502 OH TYR A 37 6.660 1.027 2.796 1.00 0.00 O ATOM 0 H TYR A 37 5.545 -2.441 -4.494 1.00 0.00 H new ATOM 0 HA TYR A 37 6.156 0.026 -3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.570 -1.517 -2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.842 -2.671 -2.044 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.664 1.069 -1.652 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.198 -2.736 0.268 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.114 2.218 0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.649 -1.589 2.419 1.00 0.00 H new ATOM 0 HH TYR A 37 5.857 0.998 3.357 1.00 0.00 H new ATOM 512 N THR A 38 8.338 -1.855 -1.928 1.00 0.00 N ATOM 513 CA THR A 38 9.752 -1.877 -1.460 1.00 0.00 C ATOM 514 C THR A 38 10.511 -2.971 -2.229 1.00 0.00 C ATOM 515 O THR A 38 10.465 -3.018 -3.442 1.00 0.00 O ATOM 516 CB THR A 38 9.773 -2.143 0.051 1.00 0.00 C ATOM 517 OG1 THR A 38 11.112 -2.114 0.525 1.00 0.00 O ATOM 518 CG2 THR A 38 9.143 -3.506 0.347 1.00 0.00 C ATOM 0 H THR A 38 7.735 -2.570 -1.521 1.00 0.00 H new ATOM 0 HA THR A 38 10.238 -0.920 -1.648 1.00 0.00 H new ATOM 0 HB THR A 38 9.198 -1.369 0.560 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.121 -2.283 1.490 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.161 -3.689 1.421 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.112 -3.514 -0.006 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.707 -4.286 -0.164 1.00 0.00 H new ATOM 526 N ILE A 39 11.198 -3.855 -1.554 1.00 0.00 N ATOM 527 CA ILE A 39 11.929 -4.929 -2.277 1.00 0.00 C ATOM 528 C ILE A 39 11.367 -6.282 -1.844 1.00 0.00 C ATOM 529 O ILE A 39 11.803 -7.323 -2.292 1.00 0.00 O ATOM 530 CB ILE A 39 13.417 -4.859 -1.930 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.046 -3.649 -2.627 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.111 -6.137 -2.404 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.153 -3.920 -4.129 1.00 0.00 C ATOM 0 H ILE A 39 11.283 -3.877 -0.538 1.00 0.00 H new ATOM 0 HA ILE A 39 11.807 -4.802 -3.353 1.00 0.00 H new ATOM 0 HB ILE A 39 13.535 -4.760 -0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 39 13.441 -2.760 -2.450 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.034 -3.450 -2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.172 -6.088 -2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 39 13.663 -6.999 -1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 39 13.994 -6.236 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.601 -3.058 -4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.776 -4.799 -4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.158 -4.097 -4.539 1.00 0.00 H new ATOM 545 N ILE A 40 10.402 -6.272 -0.966 1.00 0.00 N ATOM 546 CA ILE A 40 9.807 -7.547 -0.491 1.00 0.00 C ATOM 547 C ILE A 40 8.293 -7.369 -0.337 1.00 0.00 C ATOM 548 O ILE A 40 7.608 -8.208 0.214 1.00 0.00 O ATOM 549 CB ILE A 40 10.432 -7.908 0.857 1.00 0.00 C ATOM 550 CG1 ILE A 40 11.877 -8.365 0.642 1.00 0.00 C ATOM 551 CG2 ILE A 40 9.638 -9.036 1.510 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.831 -7.381 1.323 1.00 0.00 C ATOM 0 H ILE A 40 10.000 -5.429 -0.556 1.00 0.00 H new ATOM 0 HA ILE A 40 10.000 -8.346 -1.207 1.00 0.00 H new ATOM 0 HB ILE A 40 10.416 -7.032 1.506 1.00 0.00 H new ATOM 0 HG12 ILE A 40 12.018 -9.366 1.050 1.00 0.00 H new ATOM 0 HG13 ILE A 40 12.097 -8.422 -0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 40 10.088 -9.289 2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 40 8.608 -8.714 1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 40 9.650 -9.912 0.862 1.00 0.00 H new ATOM 0 HD11 ILE A 40 13.860 -7.707 1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 40 12.697 -6.388 0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 40 12.617 -7.347 2.391 1.00 0.00 H new ATOM 564 N ALA A 41 7.764 -6.279 -0.823 1.00 0.00 N ATOM 565 CA ALA A 41 6.298 -6.045 -0.702 1.00 0.00 C ATOM 566 C ALA A 41 5.798 -5.256 -1.914 1.00 0.00 C ATOM 567 O ALA A 41 6.573 -4.753 -2.704 1.00 0.00 O ATOM 568 CB ALA A 41 6.015 -5.245 0.571 1.00 0.00 C ATOM 0 H ALA A 41 8.284 -5.541 -1.298 1.00 0.00 H new ATOM 0 HA ALA A 41 5.783 -7.005 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.943 -5.073 0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.367 -5.804 1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.534 -4.287 0.522 1.00 0.00 H new ATOM 574 N ASP A 42 4.506 -5.140 -2.063 1.00 0.00 N ATOM 575 CA ASP A 42 3.952 -4.383 -3.221 1.00 0.00 C ATOM 576 C ASP A 42 2.927 -3.359 -2.720 1.00 0.00 C ATOM 577 O ASP A 42 2.371 -2.597 -3.487 1.00 0.00 O ATOM 578 CB ASP A 42 3.271 -5.353 -4.187 1.00 0.00 C ATOM 579 CG ASP A 42 4.323 -6.263 -4.823 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.469 -5.851 -4.896 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.965 -7.358 -5.227 1.00 0.00 O ATOM 0 H ASP A 42 3.810 -5.537 -1.432 1.00 0.00 H new ATOM 0 HA ASP A 42 4.762 -3.866 -3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.530 -5.951 -3.656 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.739 -4.799 -4.960 1.00 0.00 H new ATOM 586 N CYS A 43 2.670 -3.337 -1.440 1.00 0.00 N ATOM 587 CA CYS A 43 1.682 -2.368 -0.890 1.00 0.00 C ATOM 588 C CYS A 43 0.268 -2.858 -1.203 1.00 0.00 C ATOM 589 O CYS A 43 -0.395 -2.347 -2.080 1.00 0.00 O ATOM 590 CB CYS A 43 1.901 -0.995 -1.529 1.00 0.00 C ATOM 591 SG CYS A 43 1.387 0.299 -0.370 1.00 0.00 S ATOM 0 H CYS A 43 3.104 -3.951 -0.750 1.00 0.00 H new ATOM 0 HA CYS A 43 1.811 -2.288 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.951 -0.867 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.330 -0.917 -2.454 1.00 0.00 H new ATOM 596 N CYS A 44 -0.199 -3.847 -0.494 1.00 0.00 N ATOM 597 CA CYS A 44 -1.568 -4.370 -0.761 1.00 0.00 C ATOM 598 C CYS A 44 -2.550 -3.780 0.252 1.00 0.00 C ATOM 599 O CYS A 44 -2.391 -3.933 1.447 1.00 0.00 O ATOM 600 CB CYS A 44 -1.563 -5.895 -0.634 1.00 0.00 C ATOM 601 SG CYS A 44 -2.302 -6.628 -2.117 1.00 0.00 S ATOM 0 H CYS A 44 0.307 -4.315 0.258 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.873 -4.087 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.543 -6.256 -0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.121 -6.199 0.251 1.00 0.00 H new ATOM 606 N ARG A 45 -3.564 -3.106 -0.217 1.00 0.00 N ATOM 607 CA ARG A 45 -4.557 -2.508 0.717 1.00 0.00 C ATOM 608 C ARG A 45 -5.708 -3.493 0.934 1.00 0.00 C ATOM 609 O ARG A 45 -6.275 -4.015 -0.005 1.00 0.00 O ATOM 610 CB ARG A 45 -5.103 -1.209 0.120 1.00 0.00 C ATOM 611 CG ARG A 45 -6.303 -0.735 0.940 1.00 0.00 C ATOM 612 CD ARG A 45 -7.575 -0.852 0.098 1.00 0.00 C ATOM 613 NE ARG A 45 -7.444 -0.007 -1.123 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.104 1.115 -1.214 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.406 1.116 -1.128 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.461 2.238 -1.389 1.00 0.00 N ATOM 0 H ARG A 45 -3.747 -2.944 -1.207 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.076 -2.294 1.671 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.327 -0.444 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.398 -1.369 -0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.397 -1.334 1.846 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.156 0.298 1.255 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.743 -1.892 -0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.440 -0.535 0.681 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.838 -0.306 -1.887 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.909 0.239 -0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.921 1.993 -1.199 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.443 2.238 -1.455 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.977 3.115 -1.460 1.00 0.00 H new ATOM 630 N LYS A 46 -6.058 -3.751 2.164 1.00 0.00 N ATOM 631 CA LYS A 46 -7.172 -4.701 2.438 1.00 0.00 C ATOM 632 C LYS A 46 -8.446 -4.206 1.751 1.00 0.00 C ATOM 633 O LYS A 46 -8.883 -3.091 1.962 1.00 0.00 O ATOM 634 CB LYS A 46 -7.408 -4.791 3.947 1.00 0.00 C ATOM 635 CG LYS A 46 -8.525 -5.798 4.230 1.00 0.00 C ATOM 636 CD LYS A 46 -7.945 -7.014 4.957 1.00 0.00 C ATOM 637 CE LYS A 46 -8.970 -7.544 5.962 1.00 0.00 C ATOM 638 NZ LYS A 46 -8.798 -9.016 6.116 1.00 0.00 N ATOM 0 H LYS A 46 -5.620 -3.345 2.991 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.911 -5.686 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.492 -5.097 4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.678 -3.812 4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.302 -5.334 4.838 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.994 -6.109 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.688 -7.792 4.238 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.024 -6.739 5.471 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -8.841 -7.049 6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.980 -7.319 5.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.494 -9.377 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.942 -9.480 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.838 -9.219 6.460 1.00 0.00 H new ATOM 652 N LYS A 47 -9.046 -5.024 0.933 1.00 0.00 N ATOM 653 CA LYS A 47 -10.292 -4.599 0.234 1.00 0.00 C ATOM 654 C LYS A 47 -11.293 -4.060 1.258 1.00 0.00 C ATOM 655 O LYS A 47 -12.036 -4.806 1.865 1.00 0.00 O ATOM 656 CB LYS A 47 -10.903 -5.798 -0.494 1.00 0.00 C ATOM 657 CG LYS A 47 -10.167 -6.021 -1.817 1.00 0.00 C ATOM 658 CD LYS A 47 -10.747 -7.248 -2.525 1.00 0.00 C ATOM 659 CE LYS A 47 -12.056 -6.866 -3.218 1.00 0.00 C ATOM 660 NZ LYS A 47 -11.863 -6.900 -4.696 1.00 0.00 N ATOM 0 H LYS A 47 -8.728 -5.969 0.718 1.00 0.00 H new ATOM 0 HA LYS A 47 -10.055 -3.818 -0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.832 -6.690 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.963 -5.623 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.266 -5.141 -2.453 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -9.102 -6.164 -1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -10.034 -7.630 -3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.924 -8.047 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.849 -7.556 -2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.369 -5.870 -2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -12.752 -6.640 -5.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.119 -6.225 -4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.583 -7.858 -4.988 1.00 0.00 H new ATOM 674 N LYS A 48 -11.319 -2.771 1.454 1.00 0.00 N ATOM 675 CA LYS A 48 -12.272 -2.186 2.439 1.00 0.00 C ATOM 676 C LYS A 48 -13.301 -1.327 1.703 1.00 0.00 C ATOM 677 O LYS A 48 -13.899 -0.439 2.278 1.00 0.00 O ATOM 678 CB LYS A 48 -11.504 -1.318 3.439 1.00 0.00 C ATOM 679 CG LYS A 48 -10.804 -0.178 2.696 1.00 0.00 C ATOM 680 CD LYS A 48 -10.061 0.706 3.700 1.00 0.00 C ATOM 681 CE LYS A 48 -9.272 1.780 2.949 1.00 0.00 C ATOM 682 NZ LYS A 48 -9.293 3.049 3.732 1.00 0.00 N ATOM 0 H LYS A 48 -10.722 -2.097 0.975 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.782 -2.988 2.972 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.188 -0.914 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.771 -1.922 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.105 -0.582 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.535 0.414 2.145 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.770 1.172 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.386 0.100 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.244 1.451 2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.705 1.942 1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.757 3.780 3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -10.276 3.364 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.860 2.889 4.664 1.00 0.00 H new HETATM 696 N NH2 A 49 -13.537 -1.555 0.440 1.00 0.00 N TER 699 NH2 A 49