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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -0.121 (180deg=-0.737) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 176:sc= -1.46 USER MOD Single : A 20 THR OG1 : rot 177:sc= 1.13 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 57:sc= 0.891 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.188 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= -0.103 (180deg=-0.194) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.190 -2.871 7.546 1.00 0.00 N ATOM 2 CA ALA A 1 5.035 -1.786 6.973 1.00 0.00 C ATOM 3 C ALA A 1 4.204 -0.957 5.991 1.00 0.00 C ATOM 4 O ALA A 1 4.471 -0.930 4.806 1.00 0.00 O ATOM 5 CB ALA A 1 6.227 -2.401 6.238 1.00 0.00 C ATOM 0 H1 ALA A 1 4.754 -3.435 8.213 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.379 -2.453 8.045 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.846 -3.484 6.780 1.00 0.00 H new ATOM 0 HA ALA A 1 5.396 -1.144 7.777 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.845 -1.607 5.819 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.820 -2.992 6.936 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.867 -3.043 5.434 1.00 0.00 H new ATOM 13 N ALA A 2 3.198 -0.281 6.474 1.00 0.00 N ATOM 14 CA ALA A 2 2.352 0.545 5.568 1.00 0.00 C ATOM 15 C ALA A 2 3.247 1.326 4.604 1.00 0.00 C ATOM 16 O ALA A 2 4.378 1.642 4.911 1.00 0.00 O ATOM 17 CB ALA A 2 1.520 1.526 6.400 1.00 0.00 C ATOM 0 H ALA A 2 2.926 -0.265 7.457 1.00 0.00 H new ATOM 0 HA ALA A 2 1.687 -0.105 5.000 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.901 2.131 5.738 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.881 0.970 7.087 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.185 2.176 6.969 1.00 0.00 H new ATOM 23 N CYS A 3 2.748 1.638 3.439 1.00 0.00 N ATOM 24 CA CYS A 3 3.572 2.398 2.457 1.00 0.00 C ATOM 25 C CYS A 3 2.675 3.364 1.678 1.00 0.00 C ATOM 26 O CYS A 3 3.073 3.923 0.675 1.00 0.00 O ATOM 27 CB CYS A 3 4.234 1.421 1.483 1.00 0.00 C ATOM 28 SG CYS A 3 2.957 0.592 0.498 1.00 0.00 S ATOM 0 H CYS A 3 1.807 1.400 3.125 1.00 0.00 H new ATOM 0 HA CYS A 3 4.341 2.961 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.924 1.954 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.820 0.684 2.032 1.00 0.00 H new ATOM 33 N LYS A 4 1.469 3.565 2.131 1.00 0.00 N ATOM 34 CA LYS A 4 0.549 4.495 1.416 1.00 0.00 C ATOM 35 C LYS A 4 0.167 3.894 0.063 1.00 0.00 C ATOM 36 O LYS A 4 0.884 3.086 -0.494 1.00 0.00 O ATOM 37 CB LYS A 4 1.251 5.838 1.198 1.00 0.00 C ATOM 38 CG LYS A 4 0.632 6.892 2.117 1.00 0.00 C ATOM 39 CD LYS A 4 1.456 8.179 2.046 1.00 0.00 C ATOM 40 CE LYS A 4 2.902 7.882 2.449 1.00 0.00 C ATOM 41 NZ LYS A 4 2.918 7.183 3.765 1.00 0.00 N ATOM 0 H LYS A 4 1.080 3.126 2.965 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.350 4.647 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.317 5.741 1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.155 6.146 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.398 7.090 1.819 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.602 6.523 3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.425 8.588 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.030 8.933 2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.382 7.263 1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.471 8.809 2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.868 7.250 4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.227 7.628 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.670 6.182 3.630 1.00 0.00 H new ATOM 55 N CYS A 5 -0.960 4.279 -0.471 1.00 0.00 N ATOM 56 CA CYS A 5 -1.388 3.729 -1.788 1.00 0.00 C ATOM 57 C CYS A 5 -0.837 4.609 -2.912 1.00 0.00 C ATOM 58 O CYS A 5 -0.334 5.690 -2.677 1.00 0.00 O ATOM 59 CB CYS A 5 -2.916 3.710 -1.860 1.00 0.00 C ATOM 60 SG CYS A 5 -3.506 1.998 -1.741 1.00 0.00 S ATOM 0 H CYS A 5 -1.603 4.951 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.005 2.714 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.336 4.308 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.252 4.158 -2.795 1.00 0.00 H new ATOM 65 N ASP A 6 -0.927 4.156 -4.131 1.00 0.00 N ATOM 66 CA ASP A 6 -0.410 4.967 -5.269 1.00 0.00 C ATOM 67 C ASP A 6 -1.201 6.274 -5.363 1.00 0.00 C ATOM 68 O ASP A 6 -0.682 7.297 -5.763 1.00 0.00 O ATOM 69 CB ASP A 6 -0.567 4.180 -6.571 1.00 0.00 C ATOM 70 CG ASP A 6 -2.051 4.079 -6.930 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.739 3.293 -6.301 1.00 0.00 O ATOM 72 OD2 ASP A 6 -2.473 4.789 -7.828 1.00 0.00 O ATOM 0 H ASP A 6 -1.337 3.258 -4.389 1.00 0.00 H new ATOM 0 HA ASP A 6 0.644 5.191 -5.107 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.020 4.673 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.140 3.183 -6.460 1.00 0.00 H new ATOM 77 N ASP A 7 -2.453 6.247 -4.998 1.00 0.00 N ATOM 78 CA ASP A 7 -3.277 7.486 -5.066 1.00 0.00 C ATOM 79 C ASP A 7 -3.996 7.695 -3.732 1.00 0.00 C ATOM 80 O ASP A 7 -5.196 7.877 -3.685 1.00 0.00 O ATOM 81 CB ASP A 7 -4.309 7.352 -6.187 1.00 0.00 C ATOM 82 CG ASP A 7 -3.636 7.611 -7.536 1.00 0.00 C ATOM 83 OD1 ASP A 7 -2.571 8.207 -7.540 1.00 0.00 O ATOM 84 OD2 ASP A 7 -4.197 7.209 -8.542 1.00 0.00 O ATOM 0 H ASP A 7 -2.941 5.420 -4.655 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.631 8.341 -5.268 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.748 6.354 -6.174 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.123 8.061 -6.033 1.00 0.00 H new ATOM 89 N GLU A 8 -3.272 7.670 -2.647 1.00 0.00 N ATOM 90 CA GLU A 8 -3.915 7.866 -1.317 1.00 0.00 C ATOM 91 C GLU A 8 -4.818 9.101 -1.365 1.00 0.00 C ATOM 92 O GLU A 8 -5.904 9.108 -0.821 1.00 0.00 O ATOM 93 CB GLU A 8 -2.836 8.063 -0.251 1.00 0.00 C ATOM 94 CG GLU A 8 -1.652 8.820 -0.858 1.00 0.00 C ATOM 95 CD GLU A 8 -1.185 9.904 0.115 1.00 0.00 C ATOM 96 OE1 GLU A 8 -0.479 9.567 1.051 1.00 0.00 O ATOM 97 OE2 GLU A 8 -1.541 11.052 -0.092 1.00 0.00 O ATOM 0 H GLU A 8 -2.263 7.522 -2.624 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.512 6.988 -1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.242 8.619 0.594 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.506 7.097 0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.835 8.130 -1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.943 9.270 -1.807 1.00 0.00 H new ATOM 104 N GLY A 9 -4.377 10.145 -2.010 1.00 0.00 N ATOM 105 CA GLY A 9 -5.210 11.378 -2.091 1.00 0.00 C ATOM 106 C GLY A 9 -4.387 12.584 -1.629 1.00 0.00 C ATOM 107 O GLY A 9 -3.331 12.426 -1.050 1.00 0.00 O ATOM 0 H GLY A 9 -3.476 10.198 -2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.554 11.530 -3.114 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.098 11.271 -1.468 1.00 0.00 H new ATOM 111 N PRO A 10 -4.902 13.756 -1.899 1.00 0.00 N ATOM 112 CA PRO A 10 -4.234 15.030 -1.520 1.00 0.00 C ATOM 113 C PRO A 10 -4.496 15.361 -0.049 1.00 0.00 C ATOM 114 O PRO A 10 -5.221 16.283 0.272 1.00 0.00 O ATOM 115 CB PRO A 10 -4.915 16.037 -2.441 1.00 0.00 C ATOM 116 CG PRO A 10 -6.273 15.447 -2.831 1.00 0.00 C ATOM 117 CD PRO A 10 -6.201 13.929 -2.611 1.00 0.00 C ATOM 0 HA PRO A 10 -3.149 15.010 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.042 16.995 -1.937 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.307 16.221 -3.327 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.068 15.884 -2.227 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.503 15.672 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.039 13.567 -2.016 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.221 13.383 -3.554 1.00 0.00 H new ATOM 125 N ASP A 11 -3.913 14.616 0.850 1.00 0.00 N ATOM 126 CA ASP A 11 -4.130 14.888 2.299 1.00 0.00 C ATOM 127 C ASP A 11 -3.509 16.239 2.662 1.00 0.00 C ATOM 128 O ASP A 11 -3.065 16.979 1.807 1.00 0.00 O ATOM 129 CB ASP A 11 -3.470 13.785 3.130 1.00 0.00 C ATOM 130 CG ASP A 11 -3.852 12.418 2.558 1.00 0.00 C ATOM 131 OD1 ASP A 11 -3.172 11.966 1.651 1.00 0.00 O ATOM 132 OD2 ASP A 11 -4.817 11.846 3.037 1.00 0.00 O ATOM 0 H ASP A 11 -3.296 13.831 0.644 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.199 14.910 2.508 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.387 13.906 3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.789 13.858 4.170 1.00 0.00 H new ATOM 137 N ILE A 12 -3.476 16.567 3.924 1.00 0.00 N ATOM 138 CA ILE A 12 -2.884 17.870 4.340 1.00 0.00 C ATOM 139 C ILE A 12 -1.775 17.622 5.365 1.00 0.00 C ATOM 140 O ILE A 12 -0.745 18.265 5.345 1.00 0.00 O ATOM 141 CB ILE A 12 -3.970 18.746 4.967 1.00 0.00 C ATOM 142 CG1 ILE A 12 -3.381 20.114 5.317 1.00 0.00 C ATOM 143 CG2 ILE A 12 -4.495 18.077 6.240 1.00 0.00 C ATOM 144 CD1 ILE A 12 -4.493 21.165 5.313 1.00 0.00 C ATOM 0 H ILE A 12 -3.833 15.990 4.685 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.468 18.375 3.468 1.00 0.00 H new ATOM 0 HB ILE A 12 -4.789 18.872 4.259 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.905 20.077 6.297 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.608 20.384 4.597 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -5.269 18.701 6.687 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.914 17.102 5.992 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.677 17.951 6.949 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.073 22.140 5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.949 21.209 4.324 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.250 20.897 6.050 1.00 0.00 H new ATOM 156 N ARG A 13 -1.976 16.694 6.260 1.00 0.00 N ATOM 157 CA ARG A 13 -0.933 16.406 7.283 1.00 0.00 C ATOM 158 C ARG A 13 0.040 15.358 6.738 1.00 0.00 C ATOM 159 O ARG A 13 1.201 15.634 6.510 1.00 0.00 O ATOM 160 CB ARG A 13 -1.598 15.874 8.554 1.00 0.00 C ATOM 161 CG ARG A 13 -1.092 16.662 9.764 1.00 0.00 C ATOM 162 CD ARG A 13 -2.105 17.751 10.123 1.00 0.00 C ATOM 163 NE ARG A 13 -1.517 18.656 11.150 1.00 0.00 N ATOM 164 CZ ARG A 13 -1.826 18.501 12.409 1.00 0.00 C ATOM 165 NH1 ARG A 13 -2.967 18.945 12.860 1.00 0.00 N ATOM 166 NH2 ARG A 13 -0.994 17.902 13.217 1.00 0.00 N ATOM 0 H ARG A 13 -2.818 16.123 6.327 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.388 17.321 7.515 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.681 15.964 8.475 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.375 14.814 8.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.945 15.993 10.612 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.124 17.110 9.541 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.375 18.320 9.233 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.022 17.299 10.503 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.874 19.396 10.870 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.617 19.413 12.229 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.209 18.824 13.844 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.102 17.555 12.865 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.236 17.781 14.200 1.00 0.00 H new ATOM 180 N THR A 14 -0.424 14.157 6.528 1.00 0.00 N ATOM 181 CA THR A 14 0.475 13.092 6.000 1.00 0.00 C ATOM 182 C THR A 14 -0.341 12.102 5.168 1.00 0.00 C ATOM 183 O THR A 14 -0.304 12.117 3.954 1.00 0.00 O ATOM 184 CB THR A 14 1.136 12.356 7.167 1.00 0.00 C ATOM 185 OG1 THR A 14 0.484 12.710 8.379 1.00 0.00 O ATOM 186 CG2 THR A 14 2.613 12.744 7.248 1.00 0.00 C ATOM 0 H THR A 14 -1.387 13.867 6.699 1.00 0.00 H new ATOM 0 HA THR A 14 1.245 13.544 5.374 1.00 0.00 H new ATOM 0 HB THR A 14 1.054 11.280 7.011 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.905 12.238 9.127 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.082 12.219 8.080 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.112 12.471 6.318 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.699 13.819 7.403 1.00 0.00 H new ATOM 194 N ALA A 15 -1.081 11.241 5.811 1.00 0.00 N ATOM 195 CA ALA A 15 -1.898 10.250 5.056 1.00 0.00 C ATOM 196 C ALA A 15 -2.427 9.183 6.020 1.00 0.00 C ATOM 197 O ALA A 15 -1.814 8.906 7.031 1.00 0.00 O ATOM 198 CB ALA A 15 -1.033 9.584 3.984 1.00 0.00 C ATOM 0 H ALA A 15 -1.155 11.181 6.827 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.737 10.759 4.581 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.631 8.859 3.432 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.657 10.342 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.193 9.076 4.458 1.00 0.00 H new ATOM 204 N PRO A 16 -3.556 8.617 5.673 1.00 0.00 N ATOM 205 CA PRO A 16 -4.211 7.562 6.492 1.00 0.00 C ATOM 206 C PRO A 16 -3.606 6.189 6.208 1.00 0.00 C ATOM 207 O PRO A 16 -4.204 5.169 6.487 1.00 0.00 O ATOM 208 CB PRO A 16 -5.653 7.629 6.006 1.00 0.00 C ATOM 209 CG PRO A 16 -5.631 8.236 4.599 1.00 0.00 C ATOM 210 CD PRO A 16 -4.296 8.977 4.430 1.00 0.00 C ATOM 0 HA PRO A 16 -4.099 7.710 7.566 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.099 6.635 5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.257 8.238 6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.733 7.456 3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.468 8.921 4.465 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.765 8.653 3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.440 10.054 4.343 1.00 0.00 H new ATOM 218 N LEU A 17 -2.431 6.154 5.659 1.00 0.00 N ATOM 219 CA LEU A 17 -1.793 4.849 5.360 1.00 0.00 C ATOM 220 C LEU A 17 -2.819 3.909 4.725 1.00 0.00 C ATOM 221 O LEU A 17 -3.210 2.917 5.308 1.00 0.00 O ATOM 222 CB LEU A 17 -1.260 4.229 6.653 1.00 0.00 C ATOM 223 CG LEU A 17 0.245 4.478 6.758 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.513 5.983 6.793 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.779 3.835 8.039 1.00 0.00 C ATOM 0 H LEU A 17 -1.882 6.975 5.403 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.966 5.003 4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.771 4.661 7.513 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.464 3.158 6.666 1.00 0.00 H new ATOM 0 HG LEU A 17 0.746 4.041 5.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.586 6.160 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.132 6.442 5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.012 6.422 7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.852 4.012 8.115 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.277 4.272 8.902 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.589 2.762 8.014 1.00 0.00 H new ATOM 237 N THR A 18 -3.260 4.213 3.535 1.00 0.00 N ATOM 238 CA THR A 18 -4.261 3.337 2.864 1.00 0.00 C ATOM 239 C THR A 18 -3.537 2.218 2.111 1.00 0.00 C ATOM 240 O THR A 18 -4.119 1.526 1.300 1.00 0.00 O ATOM 241 CB THR A 18 -5.085 4.166 1.877 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.230 4.690 0.872 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.769 5.316 2.619 1.00 0.00 C ATOM 0 H THR A 18 -2.970 5.031 2.998 1.00 0.00 H new ATOM 0 HA THR A 18 -4.922 2.902 3.613 1.00 0.00 H new ATOM 0 HB THR A 18 -5.843 3.533 1.416 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.765 5.166 0.203 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.356 5.906 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.426 4.912 3.389 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.013 5.951 3.082 1.00 0.00 H new ATOM 251 N GLY A 19 -2.271 2.037 2.372 1.00 0.00 N ATOM 252 CA GLY A 19 -1.513 0.965 1.670 1.00 0.00 C ATOM 253 C GLY A 19 -0.915 0.004 2.698 1.00 0.00 C ATOM 254 O GLY A 19 -0.403 0.414 3.722 1.00 0.00 O ATOM 0 H GLY A 19 -1.730 2.585 3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.172 0.424 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.721 1.403 1.063 1.00 0.00 H new ATOM 258 N THR A 20 -0.973 -1.274 2.436 1.00 0.00 N ATOM 259 CA THR A 20 -0.408 -2.260 3.400 1.00 0.00 C ATOM 260 C THR A 20 0.693 -3.070 2.713 1.00 0.00 C ATOM 261 O THR A 20 0.540 -3.519 1.594 1.00 0.00 O ATOM 262 CB THR A 20 -1.516 -3.203 3.874 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.529 -2.450 4.527 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.933 -4.229 4.846 1.00 0.00 C ATOM 0 H THR A 20 -1.387 -1.677 1.596 1.00 0.00 H new ATOM 0 HA THR A 20 0.010 -1.732 4.257 1.00 0.00 H new ATOM 0 HB THR A 20 -1.945 -3.722 3.016 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.266 -3.044 4.781 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.723 -4.900 5.183 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.156 -4.806 4.344 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.504 -3.713 5.705 1.00 0.00 H new ATOM 272 N VAL A 21 1.802 -3.259 3.372 1.00 0.00 N ATOM 273 CA VAL A 21 2.912 -4.040 2.757 1.00 0.00 C ATOM 274 C VAL A 21 2.980 -5.425 3.403 1.00 0.00 C ATOM 275 O VAL A 21 3.166 -5.555 4.597 1.00 0.00 O ATOM 276 CB VAL A 21 4.236 -3.308 2.979 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.391 -4.178 2.479 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.223 -1.987 2.207 1.00 0.00 C ATOM 0 H VAL A 21 1.988 -2.906 4.311 1.00 0.00 H new ATOM 0 HA VAL A 21 2.732 -4.146 1.687 1.00 0.00 H new ATOM 0 HB VAL A 21 4.366 -3.108 4.042 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.335 -3.656 2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.401 -5.120 3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.261 -4.379 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.166 -1.464 2.365 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.093 -2.188 1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.400 -1.366 2.562 1.00 0.00 H new ATOM 288 N ASP A 22 2.831 -6.462 2.625 1.00 0.00 N ATOM 289 CA ASP A 22 2.887 -7.836 3.197 1.00 0.00 C ATOM 290 C ASP A 22 4.186 -8.518 2.760 1.00 0.00 C ATOM 291 O ASP A 22 4.270 -9.087 1.690 1.00 0.00 O ATOM 292 CB ASP A 22 1.691 -8.648 2.693 1.00 0.00 C ATOM 293 CG ASP A 22 0.470 -8.352 3.565 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.554 -8.570 4.762 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.529 -7.912 3.020 1.00 0.00 O ATOM 0 H ASP A 22 2.673 -6.417 1.618 1.00 0.00 H new ATOM 0 HA ASP A 22 2.855 -7.778 4.285 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.479 -8.396 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.922 -9.713 2.722 1.00 0.00 H new ATOM 300 N LEU A 23 5.200 -8.464 3.580 1.00 0.00 N ATOM 301 CA LEU A 23 6.491 -9.108 3.210 1.00 0.00 C ATOM 302 C LEU A 23 6.219 -10.494 2.622 1.00 0.00 C ATOM 303 O LEU A 23 5.367 -11.222 3.093 1.00 0.00 O ATOM 304 CB LEU A 23 7.368 -9.246 4.457 1.00 0.00 C ATOM 305 CG LEU A 23 7.597 -7.866 5.074 1.00 0.00 C ATOM 306 CD1 LEU A 23 7.532 -7.970 6.600 1.00 0.00 C ATOM 307 CD2 LEU A 23 8.976 -7.346 4.659 1.00 0.00 C ATOM 0 H LEU A 23 5.190 -8.002 4.489 1.00 0.00 H new ATOM 0 HA LEU A 23 7.005 -8.494 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.888 -9.905 5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.323 -9.702 4.195 1.00 0.00 H new ATOM 0 HG LEU A 23 6.826 -7.180 4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.695 -6.986 7.039 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.552 -8.342 6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.303 -8.656 6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.141 -6.362 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.745 -8.034 5.010 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.025 -7.271 3.573 1.00 0.00 H new ATOM 319 N GLY A 24 6.935 -10.865 1.597 1.00 0.00 N ATOM 320 CA GLY A 24 6.717 -12.204 0.980 1.00 0.00 C ATOM 321 C GLY A 24 5.728 -12.078 -0.179 1.00 0.00 C ATOM 322 O GLY A 24 6.021 -12.445 -1.300 1.00 0.00 O ATOM 0 H GLY A 24 7.662 -10.299 1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.663 -12.609 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.333 -12.901 1.725 1.00 0.00 H new ATOM 326 N SER A 25 4.558 -11.560 0.080 1.00 0.00 N ATOM 327 CA SER A 25 3.552 -11.411 -1.009 1.00 0.00 C ATOM 328 C SER A 25 2.213 -10.974 -0.410 1.00 0.00 C ATOM 329 O SER A 25 1.840 -11.392 0.668 1.00 0.00 O ATOM 330 CB SER A 25 3.377 -12.749 -1.728 1.00 0.00 C ATOM 331 OG SER A 25 2.220 -12.691 -2.552 1.00 0.00 O ATOM 0 H SER A 25 4.256 -11.234 0.998 1.00 0.00 H new ATOM 0 HA SER A 25 3.895 -10.659 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.257 -12.968 -2.332 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.280 -13.556 -1.001 1.00 0.00 H new ATOM 0 HG SER A 25 2.105 -13.547 -3.016 1.00 0.00 H new ATOM 337 N CYS A 26 1.489 -10.137 -1.101 1.00 0.00 N ATOM 338 CA CYS A 26 0.176 -9.675 -0.570 1.00 0.00 C ATOM 339 C CYS A 26 -0.637 -10.883 -0.096 1.00 0.00 C ATOM 340 O CYS A 26 -0.406 -12.001 -0.513 1.00 0.00 O ATOM 341 CB CYS A 26 -0.592 -8.945 -1.675 1.00 0.00 C ATOM 342 SG CYS A 26 0.319 -7.458 -2.162 1.00 0.00 S ATOM 0 H CYS A 26 1.750 -9.753 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 26 0.341 -8.997 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.724 -9.601 -2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.588 -8.675 -1.323 1.00 0.00 H new ATOM 347 N ASN A 27 -1.587 -10.667 0.772 1.00 0.00 N ATOM 348 CA ASN A 27 -2.412 -11.803 1.272 1.00 0.00 C ATOM 349 C ASN A 27 -3.745 -11.832 0.521 1.00 0.00 C ATOM 350 O ASN A 27 -4.170 -10.848 -0.048 1.00 0.00 O ATOM 351 CB ASN A 27 -2.672 -11.624 2.769 1.00 0.00 C ATOM 352 CG ASN A 27 -2.286 -12.905 3.510 1.00 0.00 C ATOM 353 OD1 ASN A 27 -3.077 -13.821 3.617 1.00 0.00 O ATOM 354 ND2 ASN A 27 -1.095 -13.009 4.031 1.00 0.00 N ATOM 0 H ASN A 27 -1.828 -9.753 1.156 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.881 -12.740 1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.095 -10.782 3.151 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.723 -11.394 2.941 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.828 -13.859 4.528 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.430 -12.240 3.942 1.00 0.00 H new ATOM 361 N ALA A 28 -4.409 -12.956 0.518 1.00 0.00 N ATOM 362 CA ALA A 28 -5.713 -13.049 -0.196 1.00 0.00 C ATOM 363 C ALA A 28 -6.708 -12.068 0.431 1.00 0.00 C ATOM 364 O ALA A 28 -6.600 -11.714 1.587 1.00 0.00 O ATOM 365 CB ALA A 28 -6.260 -14.472 -0.077 1.00 0.00 C ATOM 0 H ALA A 28 -4.104 -13.813 0.979 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.569 -12.801 -1.248 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.214 -14.540 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.552 -15.172 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.404 -14.720 0.975 1.00 0.00 H new ATOM 371 N GLY A 29 -7.674 -11.625 -0.327 1.00 0.00 N ATOM 372 CA GLY A 29 -8.673 -10.667 0.226 1.00 0.00 C ATOM 373 C GLY A 29 -8.192 -9.234 -0.006 1.00 0.00 C ATOM 374 O GLY A 29 -8.941 -8.287 0.134 1.00 0.00 O ATOM 0 H GLY A 29 -7.814 -11.884 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.641 -10.819 -0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.813 -10.846 1.292 1.00 0.00 H new ATOM 378 N TRP A 30 -6.947 -9.067 -0.358 1.00 0.00 N ATOM 379 CA TRP A 30 -6.419 -7.694 -0.597 1.00 0.00 C ATOM 380 C TRP A 30 -6.250 -7.467 -2.102 1.00 0.00 C ATOM 381 O TRP A 30 -6.280 -8.394 -2.886 1.00 0.00 O ATOM 382 CB TRP A 30 -5.063 -7.541 0.095 1.00 0.00 C ATOM 383 CG TRP A 30 -5.266 -7.449 1.574 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.750 -8.441 2.356 1.00 0.00 C ATOM 385 CD2 TRP A 30 -5.002 -6.322 2.460 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.799 -7.997 3.665 1.00 0.00 N ATOM 387 CE2 TRP A 30 -5.348 -6.696 3.780 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.500 -5.025 2.248 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -5.202 -5.816 4.852 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.351 -4.136 3.326 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.702 -4.531 4.624 1.00 0.00 C ATOM 0 H TRP A 30 -6.273 -9.821 -0.490 1.00 0.00 H new ATOM 0 HA TRP A 30 -7.118 -6.961 -0.194 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.423 -8.391 -0.143 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.555 -6.648 -0.269 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.050 -9.421 2.014 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.128 -8.561 4.449 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.228 -4.711 1.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.473 -6.125 5.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.964 -3.143 3.153 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.586 -3.842 5.448 1.00 0.00 H new ATOM 402 N GLU A 31 -6.072 -6.240 -2.509 1.00 0.00 N ATOM 403 CA GLU A 31 -5.899 -5.955 -3.961 1.00 0.00 C ATOM 404 C GLU A 31 -4.505 -5.374 -4.200 1.00 0.00 C ATOM 405 O GLU A 31 -3.662 -5.382 -3.327 1.00 0.00 O ATOM 406 CB GLU A 31 -6.958 -4.946 -4.413 1.00 0.00 C ATOM 407 CG GLU A 31 -7.616 -5.439 -5.702 1.00 0.00 C ATOM 408 CD GLU A 31 -8.848 -6.278 -5.359 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.871 -5.692 -5.047 1.00 0.00 O ATOM 410 OE2 GLU A 31 -8.748 -7.493 -5.413 1.00 0.00 O ATOM 0 H GLU A 31 -6.039 -5.423 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.012 -6.878 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.710 -4.819 -3.634 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.500 -3.971 -4.576 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.902 -4.591 -6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.908 -6.033 -6.280 1.00 0.00 H new ATOM 417 N LYS A 32 -4.254 -4.870 -5.377 1.00 0.00 N ATOM 418 CA LYS A 32 -2.912 -4.290 -5.665 1.00 0.00 C ATOM 419 C LYS A 32 -3.020 -2.766 -5.743 1.00 0.00 C ATOM 420 O LYS A 32 -3.874 -2.227 -6.420 1.00 0.00 O ATOM 421 CB LYS A 32 -2.398 -4.834 -6.999 1.00 0.00 C ATOM 422 CG LYS A 32 -0.884 -5.045 -6.916 1.00 0.00 C ATOM 423 CD LYS A 32 -0.572 -6.540 -7.018 1.00 0.00 C ATOM 424 CE LYS A 32 0.230 -6.809 -8.293 1.00 0.00 C ATOM 425 NZ LYS A 32 -0.164 -8.130 -8.858 1.00 0.00 N ATOM 0 H LYS A 32 -4.918 -4.835 -6.150 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.219 -4.564 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.894 -5.775 -7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.635 -4.138 -7.803 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.386 -4.503 -7.720 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.501 -4.646 -5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.006 -6.864 -6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.498 -7.115 -7.030 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.048 -6.020 -9.023 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.297 -6.799 -8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.381 -8.313 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.031 -8.877 -8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.179 -8.123 -9.083 1.00 0.00 H new ATOM 439 N CYS A 33 -2.161 -2.066 -5.054 1.00 0.00 N ATOM 440 CA CYS A 33 -2.214 -0.578 -5.089 1.00 0.00 C ATOM 441 C CYS A 33 -0.923 -0.037 -5.706 1.00 0.00 C ATOM 442 O CYS A 33 -0.886 1.056 -6.236 1.00 0.00 O ATOM 443 CB CYS A 33 -2.358 -0.041 -3.663 1.00 0.00 C ATOM 444 SG CYS A 33 -3.545 1.326 -3.650 1.00 0.00 S ATOM 0 H CYS A 33 -1.425 -2.461 -4.468 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.067 -0.258 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.694 -0.835 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.391 0.299 -3.292 1.00 0.00 H new ATOM 449 N ALA A 34 0.136 -0.796 -5.640 1.00 0.00 N ATOM 450 CA ALA A 34 1.427 -0.328 -6.219 1.00 0.00 C ATOM 451 C ALA A 34 2.130 -1.496 -6.911 1.00 0.00 C ATOM 452 O ALA A 34 2.534 -2.448 -6.275 1.00 0.00 O ATOM 453 CB ALA A 34 2.322 0.207 -5.100 1.00 0.00 C ATOM 0 H ALA A 34 0.163 -1.721 -5.210 1.00 0.00 H new ATOM 0 HA ALA A 34 1.233 0.463 -6.944 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.267 0.550 -5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.824 1.039 -4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.514 -0.586 -4.377 1.00 0.00 H new ATOM 459 N SER A 35 2.286 -1.432 -8.206 1.00 0.00 N ATOM 460 CA SER A 35 2.973 -2.543 -8.922 1.00 0.00 C ATOM 461 C SER A 35 4.258 -2.894 -8.170 1.00 0.00 C ATOM 462 O SER A 35 5.288 -2.278 -8.362 1.00 0.00 O ATOM 463 CB SER A 35 3.316 -2.100 -10.345 1.00 0.00 C ATOM 464 OG SER A 35 4.422 -1.209 -10.305 1.00 0.00 O ATOM 0 H SER A 35 1.969 -0.662 -8.796 1.00 0.00 H new ATOM 0 HA SER A 35 2.321 -3.415 -8.967 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.555 -2.967 -10.961 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.456 -1.611 -10.803 1.00 0.00 H new ATOM 0 HG SER A 35 5.180 -1.648 -9.865 1.00 0.00 H new ATOM 470 N TYR A 36 4.202 -3.869 -7.306 1.00 0.00 N ATOM 471 CA TYR A 36 5.417 -4.245 -6.531 1.00 0.00 C ATOM 472 C TYR A 36 5.641 -3.209 -5.427 1.00 0.00 C ATOM 473 O TYR A 36 4.705 -2.657 -4.885 1.00 0.00 O ATOM 474 CB TYR A 36 6.631 -4.277 -7.462 1.00 0.00 C ATOM 475 CG TYR A 36 7.640 -5.270 -6.936 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.230 -6.554 -6.562 1.00 0.00 C ATOM 477 CD2 TYR A 36 8.987 -4.904 -6.822 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.166 -7.475 -6.075 1.00 0.00 C ATOM 479 CE2 TYR A 36 9.923 -5.824 -6.334 1.00 0.00 C ATOM 480 CZ TYR A 36 9.512 -7.109 -5.961 1.00 0.00 C ATOM 481 OH TYR A 36 10.434 -8.017 -5.480 1.00 0.00 O ATOM 0 H TYR A 36 3.369 -4.421 -7.103 1.00 0.00 H new ATOM 0 HA TYR A 36 5.282 -5.232 -6.088 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.323 -4.554 -8.470 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.080 -3.286 -7.527 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.191 -6.835 -6.649 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.304 -3.913 -7.110 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.849 -8.467 -5.788 1.00 0.00 H new ATOM 0 HE2 TYR A 36 10.962 -5.542 -6.245 1.00 0.00 H new ATOM 0 HH TYR A 36 11.323 -7.604 -5.465 1.00 0.00 H new ATOM 491 N TYR A 37 6.872 -2.937 -5.090 1.00 0.00 N ATOM 492 CA TYR A 37 7.146 -1.933 -4.022 1.00 0.00 C ATOM 493 C TYR A 37 8.655 -1.864 -3.770 1.00 0.00 C ATOM 494 O TYR A 37 9.373 -1.164 -4.456 1.00 0.00 O ATOM 495 CB TYR A 37 6.420 -2.348 -2.739 1.00 0.00 C ATOM 496 CG TYR A 37 6.738 -1.367 -1.637 1.00 0.00 C ATOM 497 CD1 TYR A 37 7.005 -0.028 -1.946 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.761 -1.797 -0.305 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.297 0.880 -0.922 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.053 -0.889 0.718 1.00 0.00 C ATOM 501 CZ TYR A 37 7.321 0.450 0.410 1.00 0.00 C ATOM 502 OH TYR A 37 7.609 1.346 1.419 1.00 0.00 O ATOM 0 H TYR A 37 7.699 -3.365 -5.507 1.00 0.00 H new ATOM 0 HA TYR A 37 6.789 -0.952 -4.334 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.344 -2.380 -2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.725 -3.352 -2.445 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.986 0.304 -2.974 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.553 -2.830 -0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.504 1.913 -1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.072 -1.221 1.746 1.00 0.00 H new ATOM 0 HH TYR A 37 7.583 0.885 2.283 1.00 0.00 H new ATOM 512 N THR A 38 9.146 -2.588 -2.801 1.00 0.00 N ATOM 513 CA THR A 38 10.607 -2.563 -2.523 1.00 0.00 C ATOM 514 C THR A 38 11.221 -3.889 -2.973 1.00 0.00 C ATOM 515 O THR A 38 10.537 -4.759 -3.476 1.00 0.00 O ATOM 516 CB THR A 38 10.841 -2.366 -1.022 1.00 0.00 C ATOM 517 OG1 THR A 38 12.237 -2.320 -0.763 1.00 0.00 O ATOM 518 CG2 THR A 38 10.214 -3.525 -0.248 1.00 0.00 C ATOM 0 H THR A 38 8.598 -3.195 -2.191 1.00 0.00 H new ATOM 0 HA THR A 38 11.073 -1.741 -3.066 1.00 0.00 H new ATOM 0 HB THR A 38 10.382 -1.430 -0.703 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.388 -2.192 0.197 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.382 -3.383 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.143 -3.557 -0.446 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.670 -4.463 -0.565 1.00 0.00 H new ATOM 526 N ILE A 39 12.503 -4.053 -2.808 1.00 0.00 N ATOM 527 CA ILE A 39 13.150 -5.322 -3.238 1.00 0.00 C ATOM 528 C ILE A 39 12.713 -6.469 -2.324 1.00 0.00 C ATOM 529 O ILE A 39 12.924 -7.627 -2.626 1.00 0.00 O ATOM 530 CB ILE A 39 14.670 -5.168 -3.168 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.146 -4.274 -4.316 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.330 -6.543 -3.288 1.00 0.00 C ATOM 533 CD1 ILE A 39 15.215 -2.822 -3.837 1.00 0.00 C ATOM 0 H ILE A 39 13.130 -3.363 -2.394 1.00 0.00 H new ATOM 0 HA ILE A 39 12.850 -5.546 -4.262 1.00 0.00 H new ATOM 0 HB ILE A 39 14.944 -4.715 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 39 16.126 -4.601 -4.663 1.00 0.00 H new ATOM 0 HG13 ILE A 39 14.464 -4.357 -5.162 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.413 -6.432 -3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 39 14.992 -7.181 -2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.055 -6.997 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 39 15.554 -2.185 -4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 39 14.226 -2.499 -3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.914 -2.746 -3.004 1.00 0.00 H new ATOM 545 N ILE A 40 12.116 -6.167 -1.204 1.00 0.00 N ATOM 546 CA ILE A 40 11.686 -7.257 -0.283 1.00 0.00 C ATOM 547 C ILE A 40 10.298 -6.937 0.292 1.00 0.00 C ATOM 548 O ILE A 40 10.008 -7.222 1.436 1.00 0.00 O ATOM 549 CB ILE A 40 12.729 -7.402 0.841 1.00 0.00 C ATOM 550 CG1 ILE A 40 12.776 -8.859 1.316 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.384 -6.488 2.023 1.00 0.00 C ATOM 552 CD1 ILE A 40 11.355 -9.391 1.517 1.00 0.00 C ATOM 0 H ILE A 40 11.908 -5.220 -0.888 1.00 0.00 H new ATOM 0 HA ILE A 40 11.617 -8.200 -0.825 1.00 0.00 H new ATOM 0 HB ILE A 40 13.703 -7.111 0.449 1.00 0.00 H new ATOM 0 HG12 ILE A 40 13.302 -9.472 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 40 13.334 -8.928 2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.134 -6.606 2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.369 -5.451 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.404 -6.756 2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 40 11.399 -10.427 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 40 10.843 -8.787 2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 40 10.810 -9.339 0.574 1.00 0.00 H new ATOM 564 N ALA A 41 9.434 -6.351 -0.492 1.00 0.00 N ATOM 565 CA ALA A 41 8.073 -6.029 0.029 1.00 0.00 C ATOM 566 C ALA A 41 7.168 -5.557 -1.111 1.00 0.00 C ATOM 567 O ALA A 41 7.622 -5.228 -2.189 1.00 0.00 O ATOM 568 CB ALA A 41 8.179 -4.926 1.082 1.00 0.00 C ATOM 0 H ALA A 41 9.608 -6.083 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 41 7.644 -6.926 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.185 -4.690 1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.811 -5.266 1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.616 -4.034 0.632 1.00 0.00 H new ATOM 574 N ASP A 42 5.884 -5.521 -0.872 1.00 0.00 N ATOM 575 CA ASP A 42 4.929 -5.070 -1.925 1.00 0.00 C ATOM 576 C ASP A 42 3.984 -4.029 -1.328 1.00 0.00 C ATOM 577 O ASP A 42 3.985 -3.785 -0.138 1.00 0.00 O ATOM 578 CB ASP A 42 4.119 -6.267 -2.427 1.00 0.00 C ATOM 579 CG ASP A 42 4.942 -7.045 -3.457 1.00 0.00 C ATOM 580 OD1 ASP A 42 6.095 -6.695 -3.650 1.00 0.00 O ATOM 581 OD2 ASP A 42 4.406 -7.976 -4.034 1.00 0.00 O ATOM 0 H ASP A 42 5.453 -5.787 0.014 1.00 0.00 H new ATOM 0 HA ASP A 42 5.479 -4.633 -2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 42 3.854 -6.916 -1.592 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.185 -5.926 -2.874 1.00 0.00 H new ATOM 586 N CYS A 43 3.180 -3.410 -2.145 1.00 0.00 N ATOM 587 CA CYS A 43 2.242 -2.382 -1.621 1.00 0.00 C ATOM 588 C CYS A 43 0.835 -2.660 -2.156 1.00 0.00 C ATOM 589 O CYS A 43 0.458 -2.193 -3.212 1.00 0.00 O ATOM 590 CB CYS A 43 2.707 -0.999 -2.079 1.00 0.00 C ATOM 591 SG CYS A 43 3.983 -0.387 -0.947 1.00 0.00 S ATOM 0 H CYS A 43 3.132 -3.571 -3.151 1.00 0.00 H new ATOM 0 HA CYS A 43 2.225 -2.416 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.101 -1.053 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.864 -0.309 -2.101 1.00 0.00 H new ATOM 596 N CYS A 44 0.058 -3.423 -1.436 1.00 0.00 N ATOM 597 CA CYS A 44 -1.322 -3.737 -1.902 1.00 0.00 C ATOM 598 C CYS A 44 -2.326 -2.839 -1.177 1.00 0.00 C ATOM 599 O CYS A 44 -1.959 -2.007 -0.371 1.00 0.00 O ATOM 600 CB CYS A 44 -1.637 -5.202 -1.595 1.00 0.00 C ATOM 601 SG CYS A 44 -1.082 -6.242 -2.972 1.00 0.00 S ATOM 0 H CYS A 44 0.320 -3.843 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.391 -3.563 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.141 -5.506 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.708 -5.329 -1.438 1.00 0.00 H new ATOM 606 N ARG A 45 -3.590 -3.001 -1.456 1.00 0.00 N ATOM 607 CA ARG A 45 -4.617 -2.158 -0.781 1.00 0.00 C ATOM 608 C ARG A 45 -5.836 -3.016 -0.440 1.00 0.00 C ATOM 609 O ARG A 45 -6.554 -3.466 -1.310 1.00 0.00 O ATOM 610 CB ARG A 45 -5.041 -1.022 -1.716 1.00 0.00 C ATOM 611 CG ARG A 45 -6.108 -0.167 -1.031 1.00 0.00 C ATOM 612 CD ARG A 45 -7.366 -0.126 -1.899 1.00 0.00 C ATOM 613 NE ARG A 45 -7.024 0.420 -3.244 1.00 0.00 N ATOM 614 CZ ARG A 45 -7.848 1.232 -3.847 1.00 0.00 C ATOM 615 NH1 ARG A 45 -9.124 1.187 -3.576 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.397 2.089 -4.721 1.00 0.00 N ATOM 0 H ARG A 45 -3.956 -3.681 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.198 -1.739 0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.178 -0.408 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.431 -1.431 -2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -6.344 -0.579 -0.050 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.731 0.843 -0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.786 -1.127 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.127 0.494 -1.426 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.146 0.159 -3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.477 0.517 -2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.768 1.822 -4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.400 2.124 -4.933 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.041 2.724 -5.192 1.00 0.00 H new ATOM 630 N LYS A 46 -6.077 -3.247 0.823 1.00 0.00 N ATOM 631 CA LYS A 46 -7.249 -4.077 1.218 1.00 0.00 C ATOM 632 C LYS A 46 -8.471 -3.657 0.397 1.00 0.00 C ATOM 633 O LYS A 46 -9.000 -2.577 0.562 1.00 0.00 O ATOM 634 CB LYS A 46 -7.541 -3.872 2.706 1.00 0.00 C ATOM 635 CG LYS A 46 -8.776 -4.685 3.101 1.00 0.00 C ATOM 636 CD LYS A 46 -8.506 -5.415 4.418 1.00 0.00 C ATOM 637 CE LYS A 46 -8.762 -6.912 4.233 1.00 0.00 C ATOM 638 NZ LYS A 46 -9.719 -7.384 5.275 1.00 0.00 N ATOM 0 H LYS A 46 -5.513 -2.896 1.597 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.029 -5.128 1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.683 -4.182 3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.707 -2.815 2.913 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.639 -4.027 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.018 -5.403 2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.476 -5.248 4.735 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.149 -5.020 5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.167 -7.103 3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.825 -7.464 4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.894 -8.402 5.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.316 -7.215 6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.616 -6.865 5.184 1.00 0.00 H new ATOM 652 N LYS A 47 -8.921 -4.503 -0.488 1.00 0.00 N ATOM 653 CA LYS A 47 -10.107 -4.152 -1.319 1.00 0.00 C ATOM 654 C LYS A 47 -11.261 -3.728 -0.409 1.00 0.00 C ATOM 655 O LYS A 47 -11.187 -3.843 0.799 1.00 0.00 O ATOM 656 CB LYS A 47 -10.530 -5.370 -2.144 1.00 0.00 C ATOM 657 CG LYS A 47 -11.023 -6.475 -1.209 1.00 0.00 C ATOM 658 CD LYS A 47 -10.802 -7.838 -1.867 1.00 0.00 C ATOM 659 CE LYS A 47 -11.578 -8.909 -1.098 1.00 0.00 C ATOM 660 NZ LYS A 47 -11.584 -10.177 -1.880 1.00 0.00 N ATOM 0 H LYS A 47 -8.519 -5.422 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.851 -3.330 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.319 -5.092 -2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.690 -5.730 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.490 -6.427 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -12.081 -6.334 -0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -11.132 -7.810 -2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.739 -8.081 -1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.121 -9.074 -0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -12.600 -8.575 -0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.991 -10.940 -1.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.155 -10.052 -2.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.610 -10.426 -2.145 1.00 0.00 H new ATOM 674 N LYS A 48 -12.328 -3.238 -0.978 1.00 0.00 N ATOM 675 CA LYS A 48 -13.485 -2.806 -0.145 1.00 0.00 C ATOM 676 C LYS A 48 -13.058 -1.656 0.767 1.00 0.00 C ATOM 677 O LYS A 48 -13.190 -0.500 0.417 1.00 0.00 O ATOM 678 CB LYS A 48 -13.967 -3.982 0.708 1.00 0.00 C ATOM 679 CG LYS A 48 -15.266 -4.541 0.123 1.00 0.00 C ATOM 680 CD LYS A 48 -14.950 -5.748 -0.762 1.00 0.00 C ATOM 681 CE LYS A 48 -15.952 -6.868 -0.474 1.00 0.00 C ATOM 682 NZ LYS A 48 -17.227 -6.591 -1.194 1.00 0.00 N ATOM 0 H LYS A 48 -12.448 -3.118 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 48 -14.294 -2.472 -0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -13.204 -4.760 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -14.129 -3.657 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -15.943 -4.833 0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -15.775 -3.773 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.998 -5.464 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.935 -6.096 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.543 -7.827 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.135 -6.940 0.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -17.908 -7.352 -0.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.619 -5.684 -0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -17.045 -6.544 -2.217 1.00 0.00 H new HETATM 696 N NH2 A 49 -12.544 -1.925 1.936 1.00 0.00 N TER 699 NH2 A 49