USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0114 (180deg=-0.166) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 159:sc= -0.951 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.651 USER MOD Single : A 17 TYR OH : rot -120:sc= 0.0166 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -2.39! C(o=-2.4!,f=-9.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -0.439 K(o=-0.44,f=-5.5!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0775 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.217 14.701 -1.426 1.00 0.00 N ATOM 2 CA ASP A 1 -10.388 15.925 -1.578 1.00 0.00 C ATOM 3 C ASP A 1 -9.040 15.604 -2.215 1.00 0.00 C ATOM 4 O ASP A 1 -8.667 16.191 -3.230 1.00 0.00 O ATOM 5 CB ASP A 1 -10.183 16.550 -0.196 1.00 0.00 C ATOM 6 CG ASP A 1 -11.379 17.369 0.251 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.568 18.482 -0.282 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.124 16.897 1.135 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.128 14.950 -0.990 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.385 14.277 -2.361 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.719 14.018 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.903 16.625 -2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.994 15.761 0.532 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.298 17.185 -0.215 1.00 0.00 H new ATOM 15 N ARG A 2 -8.315 14.667 -1.611 1.00 0.00 N ATOM 16 CA ARG A 2 -7.008 14.264 -2.117 1.00 0.00 C ATOM 17 C ARG A 2 -6.406 13.165 -1.251 1.00 0.00 C ATOM 18 O ARG A 2 -5.978 13.412 -0.123 1.00 0.00 O ATOM 19 CB ARG A 2 -6.061 15.464 -2.166 1.00 0.00 C ATOM 20 CG ARG A 2 -4.664 15.120 -2.661 1.00 0.00 C ATOM 21 CD ARG A 2 -4.405 15.694 -4.044 1.00 0.00 C ATOM 22 NE ARG A 2 -3.506 14.849 -4.828 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.827 15.274 -5.892 1.00 0.00 C ATOM 24 NH1 ARG A 2 -2.944 16.531 -6.304 1.00 0.00 N ATOM 25 NH2 ARG A 2 -2.030 14.440 -6.546 1.00 0.00 N ATOM 0 H ARG A 2 -8.611 14.172 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.143 13.876 -3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.489 16.227 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.987 15.898 -1.169 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.924 15.507 -1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.543 14.037 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.351 15.805 -4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.974 16.691 -3.948 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.392 13.876 -4.543 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.556 17.176 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.422 16.851 -7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.937 13.473 -6.234 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.510 14.765 -7.361 1.00 0.00 H new ATOM 39 N ASP A 3 -6.377 11.952 -1.786 1.00 0.00 N ATOM 40 CA ASP A 3 -5.826 10.810 -1.067 1.00 0.00 C ATOM 41 C ASP A 3 -4.674 10.182 -1.848 1.00 0.00 C ATOM 42 O ASP A 3 -3.505 10.419 -1.543 1.00 0.00 O ATOM 43 CB ASP A 3 -6.919 9.770 -0.810 1.00 0.00 C ATOM 44 CG ASP A 3 -7.194 9.573 0.669 1.00 0.00 C ATOM 45 OD1 ASP A 3 -6.380 8.904 1.340 1.00 0.00 O ATOM 46 OD2 ASP A 3 -8.222 10.089 1.156 1.00 0.00 O ATOM 0 H ASP A 3 -6.729 11.733 -2.718 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.440 11.161 -0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.837 10.081 -1.309 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.622 8.819 -1.251 1.00 0.00 H new ATOM 51 N SER A 4 -5.010 9.382 -2.856 1.00 0.00 N ATOM 52 CA SER A 4 -4.003 8.721 -3.683 1.00 0.00 C ATOM 53 C SER A 4 -2.981 7.984 -2.821 1.00 0.00 C ATOM 54 O SER A 4 -1.975 8.559 -2.407 1.00 0.00 O ATOM 55 CB SER A 4 -3.293 9.743 -4.572 1.00 0.00 C ATOM 56 OG SER A 4 -4.146 10.199 -5.608 1.00 0.00 O ATOM 0 H SER A 4 -5.973 9.175 -3.121 1.00 0.00 H new ATOM 0 HA SER A 4 -4.512 7.991 -4.312 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.965 10.589 -3.968 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.399 9.294 -5.004 1.00 0.00 H new ATOM 0 HG SER A 4 -3.669 10.853 -6.161 1.00 0.00 H new ATOM 62 N CYS A 5 -3.246 6.709 -2.556 1.00 0.00 N ATOM 63 CA CYS A 5 -2.348 5.896 -1.745 1.00 0.00 C ATOM 64 C CYS A 5 -0.966 5.804 -2.387 1.00 0.00 C ATOM 65 O CYS A 5 0.041 5.659 -1.694 1.00 0.00 O ATOM 66 CB CYS A 5 -2.930 4.494 -1.553 1.00 0.00 C ATOM 67 SG CYS A 5 -4.420 4.449 -0.503 1.00 0.00 S ATOM 0 H CYS A 5 -4.074 6.217 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.244 6.375 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.173 4.075 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.167 3.852 -1.112 1.00 0.00 H new ATOM 72 N VAL A 6 -0.925 5.893 -3.714 1.00 0.00 N ATOM 73 CA VAL A 6 0.334 5.823 -4.449 1.00 0.00 C ATOM 74 C VAL A 6 1.370 6.785 -3.873 1.00 0.00 C ATOM 75 O VAL A 6 2.563 6.482 -3.842 1.00 0.00 O ATOM 76 CB VAL A 6 0.134 6.143 -5.938 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.403 5.852 -6.725 1.00 0.00 C ATOM 78 CG2 VAL A 6 -1.044 5.364 -6.503 1.00 0.00 C ATOM 0 H VAL A 6 -1.750 6.014 -4.302 1.00 0.00 H new ATOM 0 HA VAL A 6 0.697 4.800 -4.347 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.087 7.206 -6.032 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.240 6.085 -7.777 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.219 6.464 -6.340 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.661 4.798 -6.623 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.167 5.606 -7.559 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.859 4.295 -6.395 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.951 5.632 -5.961 1.00 0.00 H new ATOM 88 N ASP A 7 0.906 7.943 -3.416 1.00 0.00 N ATOM 89 CA ASP A 7 1.791 8.948 -2.840 1.00 0.00 C ATOM 90 C ASP A 7 1.297 9.382 -1.464 1.00 0.00 C ATOM 91 O ASP A 7 1.389 10.556 -1.102 1.00 0.00 O ATOM 92 CB ASP A 7 1.895 10.161 -3.768 1.00 0.00 C ATOM 93 CG ASP A 7 3.331 10.572 -4.023 1.00 0.00 C ATOM 94 OD1 ASP A 7 4.060 10.826 -3.041 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.730 10.639 -5.205 1.00 0.00 O ATOM 0 H ASP A 7 -0.079 8.209 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 7 2.780 8.504 -2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.412 9.931 -4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.353 10.998 -3.329 1.00 0.00 H new ATOM 100 N LYS A 8 0.773 8.428 -0.701 1.00 0.00 N ATOM 101 CA LYS A 8 0.264 8.710 0.636 1.00 0.00 C ATOM 102 C LYS A 8 0.913 7.795 1.668 1.00 0.00 C ATOM 103 O LYS A 8 1.421 8.258 2.690 1.00 0.00 O ATOM 104 CB LYS A 8 -1.256 8.540 0.671 1.00 0.00 C ATOM 105 CG LYS A 8 -1.913 9.190 1.877 1.00 0.00 C ATOM 106 CD LYS A 8 -3.159 8.434 2.308 1.00 0.00 C ATOM 107 CE LYS A 8 -2.807 7.171 3.077 1.00 0.00 C ATOM 108 NZ LYS A 8 -2.270 7.477 4.431 1.00 0.00 N ATOM 0 H LYS A 8 0.690 7.452 -0.986 1.00 0.00 H new ATOM 0 HA LYS A 8 0.513 9.742 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.682 8.966 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.494 7.476 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.204 9.226 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.176 10.220 1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.780 9.079 2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.750 8.174 1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.694 6.544 3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.070 6.597 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.281 6.614 5.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.294 7.825 4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.860 8.205 4.882 1.00 0.00 H new ATOM 122 N SER A 9 0.894 6.494 1.394 1.00 0.00 N ATOM 123 CA SER A 9 1.482 5.514 2.298 1.00 0.00 C ATOM 124 C SER A 9 2.767 4.936 1.712 1.00 0.00 C ATOM 125 O SER A 9 2.934 4.882 0.494 1.00 0.00 O ATOM 126 CB SER A 9 0.487 4.388 2.581 1.00 0.00 C ATOM 127 OG SER A 9 0.784 3.740 3.806 1.00 0.00 O ATOM 0 H SER A 9 0.477 6.095 0.553 1.00 0.00 H new ATOM 0 HA SER A 9 1.724 6.019 3.233 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.524 4.793 2.616 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.512 3.663 1.767 1.00 0.00 H new ATOM 0 HG SER A 9 0.132 3.025 3.964 1.00 0.00 H new ATOM 133 N ARG A 10 3.671 4.508 2.587 1.00 0.00 N ATOM 134 CA ARG A 10 4.938 3.936 2.158 1.00 0.00 C ATOM 135 C ARG A 10 4.809 2.434 1.936 1.00 0.00 C ATOM 136 O ARG A 10 3.926 1.787 2.499 1.00 0.00 O ATOM 137 CB ARG A 10 6.019 4.216 3.201 1.00 0.00 C ATOM 138 CG ARG A 10 7.400 3.744 2.784 1.00 0.00 C ATOM 139 CD ARG A 10 8.486 4.687 3.278 1.00 0.00 C ATOM 140 NE ARG A 10 8.282 5.082 4.669 1.00 0.00 N ATOM 141 CZ ARG A 10 9.028 5.985 5.300 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.029 6.586 4.669 1.00 0.00 N ATOM 143 NH2 ARG A 10 8.775 6.287 6.567 1.00 0.00 N ATOM 0 H ARG A 10 3.548 4.547 3.599 1.00 0.00 H new ATOM 0 HA ARG A 10 5.220 4.401 1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.054 5.288 3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.745 3.729 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.578 2.744 3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.448 3.671 1.698 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.458 4.204 3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.506 5.577 2.649 1.00 0.00 H new ATOM 0 HE ARG A 10 7.523 4.640 5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.229 6.356 3.696 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.598 7.278 5.157 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.008 5.827 7.058 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.347 6.979 7.050 1.00 0.00 H new ATOM 157 N CYS A 11 5.697 1.883 1.114 1.00 0.00 N ATOM 158 CA CYS A 11 5.682 0.456 0.821 1.00 0.00 C ATOM 159 C CYS A 11 7.095 -0.117 0.838 1.00 0.00 C ATOM 160 O CYS A 11 8.075 0.623 0.914 1.00 0.00 O ATOM 161 CB CYS A 11 5.032 0.200 -0.540 1.00 0.00 C ATOM 162 SG CYS A 11 4.219 -1.419 -0.683 1.00 0.00 S ATOM 0 H CYS A 11 6.435 2.404 0.640 1.00 0.00 H new ATOM 0 HA CYS A 11 5.097 -0.042 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.297 0.982 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.794 0.281 -1.315 1.00 0.00 H new ATOM 167 N ALA A 12 7.191 -1.441 0.763 1.00 0.00 N ATOM 168 CA ALA A 12 8.482 -2.115 0.765 1.00 0.00 C ATOM 169 C ALA A 12 9.011 -2.270 -0.656 1.00 0.00 C ATOM 170 O ALA A 12 8.382 -1.819 -1.612 1.00 0.00 O ATOM 171 CB ALA A 12 8.363 -3.473 1.443 1.00 0.00 C ATOM 0 H ALA A 12 6.389 -2.068 0.700 1.00 0.00 H new ATOM 0 HA ALA A 12 9.191 -1.506 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.334 -3.968 1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.029 -3.338 2.472 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.641 -4.086 0.905 1.00 0.00 H new ATOM 177 N LYS A 13 10.174 -2.902 -0.792 1.00 0.00 N ATOM 178 CA LYS A 13 10.787 -3.106 -2.103 1.00 0.00 C ATOM 179 C LYS A 13 9.772 -3.633 -3.115 1.00 0.00 C ATOM 180 O LYS A 13 9.732 -3.182 -4.259 1.00 0.00 O ATOM 181 CB LYS A 13 11.970 -4.071 -1.993 1.00 0.00 C ATOM 182 CG LYS A 13 12.970 -3.940 -3.130 1.00 0.00 C ATOM 183 CD LYS A 13 14.265 -4.676 -2.820 1.00 0.00 C ATOM 184 CE LYS A 13 15.184 -4.718 -4.030 1.00 0.00 C ATOM 185 NZ LYS A 13 16.620 -4.699 -3.638 1.00 0.00 N ATOM 0 H LYS A 13 10.711 -3.281 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 13 11.147 -2.140 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.483 -3.897 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.593 -5.093 -1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.535 -4.338 -4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.183 -2.886 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.775 -4.185 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.039 -5.692 -2.498 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.978 -5.617 -4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.973 -3.866 -4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.213 -4.729 -4.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.823 -3.829 -3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.828 -5.526 -3.043 1.00 0.00 H new ATOM 199 N TYR A 14 8.948 -4.584 -2.684 1.00 0.00 N ATOM 200 CA TYR A 14 7.927 -5.163 -3.552 1.00 0.00 C ATOM 201 C TYR A 14 7.267 -6.365 -2.888 1.00 0.00 C ATOM 202 O TYR A 14 7.775 -6.903 -1.904 1.00 0.00 O ATOM 203 CB TYR A 14 8.530 -5.583 -4.898 1.00 0.00 C ATOM 204 CG TYR A 14 9.946 -6.106 -4.807 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.324 -6.979 -3.795 1.00 0.00 C ATOM 206 CD2 TYR A 14 10.906 -5.726 -5.738 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.618 -7.459 -3.712 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.201 -6.203 -5.662 1.00 0.00 C ATOM 209 CZ TYR A 14 12.552 -7.068 -4.648 1.00 0.00 C ATOM 210 OH TYR A 14 13.841 -7.544 -4.570 1.00 0.00 O ATOM 0 H TYR A 14 8.967 -4.970 -1.740 1.00 0.00 H new ATOM 0 HA TYR A 14 7.170 -4.398 -3.727 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.898 -6.352 -5.342 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.513 -4.728 -5.574 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.595 -7.288 -3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.636 -5.047 -6.533 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.896 -8.137 -2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.935 -5.899 -6.394 1.00 0.00 H new ATOM 0 HH TYR A 14 14.273 -7.462 -5.446 1.00 0.00 H new ATOM 220 N GLY A 15 6.131 -6.787 -3.436 1.00 0.00 N ATOM 221 CA GLY A 15 5.425 -7.929 -2.886 1.00 0.00 C ATOM 222 C GLY A 15 4.145 -7.546 -2.170 1.00 0.00 C ATOM 223 O GLY A 15 3.345 -6.765 -2.686 1.00 0.00 O ATOM 0 H GLY A 15 5.688 -6.359 -4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.190 -8.626 -3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.080 -8.454 -2.191 1.00 0.00 H new ATOM 227 N TYR A 16 3.949 -8.108 -0.982 1.00 0.00 N ATOM 228 CA TYR A 16 2.756 -7.835 -0.189 1.00 0.00 C ATOM 229 C TYR A 16 3.063 -6.880 0.962 1.00 0.00 C ATOM 230 O TYR A 16 4.098 -6.993 1.617 1.00 0.00 O ATOM 231 CB TYR A 16 2.185 -9.145 0.360 1.00 0.00 C ATOM 232 CG TYR A 16 0.757 -9.036 0.846 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.432 -8.240 1.936 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.266 -9.733 0.214 1.00 0.00 C ATOM 235 CE1 TYR A 16 -0.872 -8.141 2.383 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.572 -9.639 0.655 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.870 -8.842 1.740 1.00 0.00 C ATOM 238 OH TYR A 16 -3.168 -8.746 2.182 1.00 0.00 O ATOM 0 H TYR A 16 4.603 -8.758 -0.546 1.00 0.00 H new ATOM 0 HA TYR A 16 2.020 -7.359 -0.837 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.236 -9.906 -0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.813 -9.487 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.211 -7.689 2.443 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.036 -10.358 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.108 -7.517 3.232 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.355 -10.187 0.153 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.747 -9.301 1.619 1.00 0.00 H new ATOM 248 N TYR A 17 2.150 -5.944 1.202 1.00 0.00 N ATOM 249 CA TYR A 17 2.312 -4.971 2.277 1.00 0.00 C ATOM 250 C TYR A 17 0.958 -4.620 2.887 1.00 0.00 C ATOM 251 O TYR A 17 0.125 -3.976 2.249 1.00 0.00 O ATOM 252 CB TYR A 17 3.001 -3.708 1.755 1.00 0.00 C ATOM 253 CG TYR A 17 3.808 -2.976 2.806 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.630 -3.670 3.686 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.749 -1.592 2.917 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.369 -3.004 4.646 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.485 -0.919 3.874 1.00 0.00 C ATOM 258 CZ TYR A 17 5.294 -1.631 4.736 1.00 0.00 C ATOM 259 OH TYR A 17 6.027 -0.965 5.691 1.00 0.00 O ATOM 0 H TYR A 17 1.289 -5.839 0.666 1.00 0.00 H new ATOM 0 HA TYR A 17 2.938 -5.414 3.051 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.658 -3.979 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.246 -3.032 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.692 -4.746 3.619 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.117 -1.032 2.244 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.003 -3.558 5.323 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.427 0.157 3.947 1.00 0.00 H new ATOM 0 HH TYR A 17 5.422 -0.471 6.282 1.00 0.00 H new ATOM 269 N GLN A 18 0.741 -5.059 4.124 1.00 0.00 N ATOM 270 CA GLN A 18 -0.514 -4.808 4.829 1.00 0.00 C ATOM 271 C GLN A 18 -0.948 -3.348 4.710 1.00 0.00 C ATOM 272 O GLN A 18 -2.141 -3.047 4.678 1.00 0.00 O ATOM 273 CB GLN A 18 -0.376 -5.189 6.304 1.00 0.00 C ATOM 274 CG GLN A 18 -1.674 -5.668 6.934 1.00 0.00 C ATOM 275 CD GLN A 18 -1.558 -7.061 7.522 1.00 0.00 C ATOM 276 OE1 GLN A 18 -2.111 -8.022 6.987 1.00 0.00 O ATOM 277 NE2 GLN A 18 -0.837 -7.177 8.631 1.00 0.00 N ATOM 0 H GLN A 18 1.423 -5.594 4.662 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.282 -5.425 4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.375 -5.973 6.399 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.009 -4.327 6.860 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.972 -4.971 7.717 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.463 -5.660 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.396 -6.354 9.041 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.724 -8.089 9.073 1.00 0.00 H new ATOM 286 N GLU A 19 0.025 -2.446 4.651 1.00 0.00 N ATOM 287 CA GLU A 19 -0.265 -1.020 4.540 1.00 0.00 C ATOM 288 C GLU A 19 -0.986 -0.707 3.233 1.00 0.00 C ATOM 289 O GLU A 19 -2.137 -0.269 3.236 1.00 0.00 O ATOM 290 CB GLU A 19 1.027 -0.206 4.635 1.00 0.00 C ATOM 291 CG GLU A 19 1.325 0.305 6.035 1.00 0.00 C ATOM 292 CD GLU A 19 2.768 0.732 6.204 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.262 1.507 5.358 1.00 0.00 O ATOM 294 OE2 GLU A 19 3.408 0.293 7.184 1.00 0.00 O ATOM 0 H GLU A 19 1.019 -2.675 4.678 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.921 -0.744 5.366 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.860 -0.823 4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.962 0.643 3.954 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.672 1.149 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.094 -0.476 6.760 1.00 0.00 H new ATOM 301 N CYS A 20 -0.304 -0.935 2.115 1.00 0.00 N ATOM 302 CA CYS A 20 -0.880 -0.678 0.798 1.00 0.00 C ATOM 303 C CYS A 20 -2.228 -1.372 0.648 1.00 0.00 C ATOM 304 O CYS A 20 -3.212 -0.762 0.232 1.00 0.00 O ATOM 305 CB CYS A 20 0.073 -1.157 -0.298 1.00 0.00 C ATOM 306 SG CYS A 20 -0.221 -0.402 -1.931 1.00 0.00 S ATOM 0 H CYS A 20 0.649 -1.298 2.094 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.031 0.397 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.097 -0.944 0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.013 -2.240 -0.390 1.00 0.00 H new ATOM 311 N GLN A 21 -2.261 -2.654 0.991 1.00 0.00 N ATOM 312 CA GLN A 21 -3.483 -3.447 0.899 1.00 0.00 C ATOM 313 C GLN A 21 -4.636 -2.772 1.638 1.00 0.00 C ATOM 314 O GLN A 21 -5.700 -2.539 1.066 1.00 0.00 O ATOM 315 CB GLN A 21 -3.245 -4.846 1.473 1.00 0.00 C ATOM 316 CG GLN A 21 -3.207 -5.942 0.421 1.00 0.00 C ATOM 317 CD GLN A 21 -4.424 -5.930 -0.483 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.316 -6.161 -1.687 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.592 -5.665 0.096 1.00 0.00 N ATOM 0 H GLN A 21 -1.452 -3.170 1.337 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.754 -3.529 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.303 -4.848 2.021 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.032 -5.072 2.192 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.308 -5.827 -0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.136 -6.911 0.915 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.634 -5.479 1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.446 -5.647 -0.462 1.00 0.00 H new ATOM 328 N ASP A 22 -4.418 -2.461 2.912 1.00 0.00 N ATOM 329 CA ASP A 22 -5.442 -1.817 3.724 1.00 0.00 C ATOM 330 C ASP A 22 -5.850 -0.477 3.122 1.00 0.00 C ATOM 331 O ASP A 22 -6.987 -0.036 3.276 1.00 0.00 O ATOM 332 CB ASP A 22 -4.939 -1.614 5.154 1.00 0.00 C ATOM 333 CG ASP A 22 -4.891 -2.910 5.939 1.00 0.00 C ATOM 334 OD1 ASP A 22 -5.833 -3.719 5.807 1.00 0.00 O ATOM 335 OD2 ASP A 22 -3.910 -3.118 6.684 1.00 0.00 O ATOM 0 H ASP A 22 -3.543 -2.645 3.403 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.316 -2.468 3.744 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.943 -1.172 5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.588 -0.905 5.668 1.00 0.00 H new ATOM 340 N CYS A 23 -4.914 0.165 2.435 1.00 0.00 N ATOM 341 CA CYS A 23 -5.172 1.453 1.809 1.00 0.00 C ATOM 342 C CYS A 23 -6.238 1.337 0.727 1.00 0.00 C ATOM 343 O CYS A 23 -7.264 2.015 0.774 1.00 0.00 O ATOM 344 CB CYS A 23 -3.886 2.001 1.203 1.00 0.00 C ATOM 345 SG CYS A 23 -3.726 3.813 1.296 1.00 0.00 S ATOM 0 H CYS A 23 -3.967 -0.187 2.298 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.536 2.135 2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.036 1.546 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.832 1.696 0.158 1.00 0.00 H new ATOM 350 N CYS A 24 -5.980 0.479 -0.251 1.00 0.00 N ATOM 351 CA CYS A 24 -6.901 0.268 -1.357 1.00 0.00 C ATOM 352 C CYS A 24 -8.261 -0.226 -0.864 1.00 0.00 C ATOM 353 O CYS A 24 -9.281 0.445 -1.032 1.00 0.00 O ATOM 354 CB CYS A 24 -6.301 -0.743 -2.331 1.00 0.00 C ATOM 355 SG CYS A 24 -6.890 -0.566 -4.044 1.00 0.00 S ATOM 0 H CYS A 24 -5.132 -0.086 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.056 1.222 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.216 -0.642 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.532 -1.749 -1.981 1.00 0.00 H new ATOM 360 N LYS A 25 -8.260 -1.409 -0.257 1.00 0.00 N ATOM 361 CA LYS A 25 -9.474 -2.023 0.268 1.00 0.00 C ATOM 362 C LYS A 25 -10.362 -0.997 0.978 1.00 0.00 C ATOM 363 O LYS A 25 -11.541 -0.857 0.652 1.00 0.00 O ATOM 364 CB LYS A 25 -9.081 -3.156 1.221 1.00 0.00 C ATOM 365 CG LYS A 25 -10.203 -3.661 2.112 1.00 0.00 C ATOM 366 CD LYS A 25 -9.651 -4.205 3.419 1.00 0.00 C ATOM 367 CE LYS A 25 -10.225 -3.466 4.617 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.330 -2.366 5.072 1.00 0.00 N ATOM 0 H LYS A 25 -7.419 -1.968 -0.116 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.056 -2.425 -0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.701 -3.991 0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.262 -2.812 1.853 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.903 -2.851 2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.761 -4.442 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.884 -5.267 3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.565 -4.116 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.201 -3.056 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.382 -4.168 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.757 -1.887 5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.407 -2.760 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.200 -1.682 4.299 1.00 0.00 H new ATOM 382 N ASN A 26 -9.792 -0.286 1.944 1.00 0.00 N ATOM 383 CA ASN A 26 -10.540 0.721 2.691 1.00 0.00 C ATOM 384 C ASN A 26 -10.930 1.892 1.794 1.00 0.00 C ATOM 385 O ASN A 26 -11.923 2.574 2.046 1.00 0.00 O ATOM 386 CB ASN A 26 -9.717 1.226 3.876 1.00 0.00 C ATOM 387 CG ASN A 26 -10.527 1.298 5.155 1.00 0.00 C ATOM 388 OD1 ASN A 26 -11.685 1.717 5.149 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.922 0.886 6.263 1.00 0.00 N ATOM 0 H ASN A 26 -8.818 -0.387 2.228 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.452 0.253 3.063 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.862 0.567 4.028 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.321 2.215 3.644 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.418 0.909 7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.961 0.546 6.223 1.00 0.00 H new ATOM 396 N ALA A 27 -10.145 2.117 0.747 1.00 0.00 N ATOM 397 CA ALA A 27 -10.413 3.205 -0.185 1.00 0.00 C ATOM 398 C ALA A 27 -11.719 2.967 -0.927 1.00 0.00 C ATOM 399 O ALA A 27 -12.419 3.910 -1.296 1.00 0.00 O ATOM 400 CB ALA A 27 -9.262 3.357 -1.169 1.00 0.00 C ATOM 0 H ALA A 27 -9.319 1.562 0.523 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.507 4.129 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.478 4.174 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.344 3.575 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.139 2.431 -1.731 1.00 0.00 H new ATOM 406 N GLY A 28 -12.044 1.696 -1.141 1.00 0.00 N ATOM 407 CA GLY A 28 -13.267 1.352 -1.836 1.00 0.00 C ATOM 408 C GLY A 28 -13.082 0.227 -2.838 1.00 0.00 C ATOM 409 O GLY A 28 -14.047 -0.223 -3.456 1.00 0.00 O ATOM 0 H GLY A 28 -11.481 0.899 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.023 1.061 -1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.645 2.234 -2.353 1.00 0.00 H new ATOM 413 N HIS A 29 -11.843 -0.229 -3.003 1.00 0.00 N ATOM 414 CA HIS A 29 -11.548 -1.304 -3.942 1.00 0.00 C ATOM 415 C HIS A 29 -11.345 -2.630 -3.201 1.00 0.00 C ATOM 416 O HIS A 29 -11.971 -2.869 -2.168 1.00 0.00 O ATOM 417 CB HIS A 29 -10.313 -0.950 -4.771 1.00 0.00 C ATOM 418 CG HIS A 29 -10.331 0.448 -5.306 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.238 0.881 -6.251 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.545 1.515 -5.025 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.010 2.153 -6.527 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.990 2.561 -5.797 1.00 0.00 N ATOM 0 H HIS A 29 -11.031 0.129 -2.500 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.397 -1.423 -4.616 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.423 -1.084 -4.156 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.233 -1.648 -5.604 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.723 1.539 -4.325 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.565 2.756 -7.231 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.595 3.501 -5.804 1.00 0.00 H new ATOM 431 N ASN A 30 -10.475 -3.489 -3.729 1.00 0.00 N ATOM 432 CA ASN A 30 -10.207 -4.781 -3.110 1.00 0.00 C ATOM 433 C ASN A 30 -8.833 -4.796 -2.449 1.00 0.00 C ATOM 434 O ASN A 30 -8.702 -5.145 -1.276 1.00 0.00 O ATOM 435 CB ASN A 30 -10.293 -5.897 -4.153 1.00 0.00 C ATOM 436 CG ASN A 30 -11.661 -5.980 -4.801 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.378 -4.985 -4.891 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.029 -7.173 -5.254 1.00 0.00 N ATOM 0 H ASN A 30 -9.946 -3.312 -4.583 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.962 -4.949 -2.342 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.539 -5.730 -4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.060 -6.851 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.940 -7.291 -5.698 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.401 -7.971 -5.158 1.00 0.00 H new ATOM 445 N GLY A 31 -7.809 -4.416 -3.208 1.00 0.00 N ATOM 446 CA GLY A 31 -6.466 -4.397 -2.676 1.00 0.00 C ATOM 447 C GLY A 31 -5.469 -3.832 -3.663 1.00 0.00 C ATOM 448 O GLY A 31 -5.849 -3.178 -4.632 1.00 0.00 O ATOM 0 H GLY A 31 -7.890 -4.122 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.447 -3.803 -1.762 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.171 -5.410 -2.403 1.00 0.00 H new ATOM 452 N GLY A 32 -4.192 -4.086 -3.418 1.00 0.00 N ATOM 453 CA GLY A 32 -3.156 -3.590 -4.304 1.00 0.00 C ATOM 454 C GLY A 32 -1.872 -4.388 -4.202 1.00 0.00 C ATOM 455 O GLY A 32 -1.815 -5.403 -3.507 1.00 0.00 O ATOM 0 H GLY A 32 -3.853 -4.626 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.517 -3.619 -5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.950 -2.546 -4.068 1.00 0.00 H new ATOM 459 N THR A 33 -0.836 -3.928 -4.896 1.00 0.00 N ATOM 460 CA THR A 33 0.455 -4.604 -4.883 1.00 0.00 C ATOM 461 C THR A 33 1.586 -3.619 -4.606 1.00 0.00 C ATOM 462 O THR A 33 1.434 -2.411 -4.796 1.00 0.00 O ATOM 463 CB THR A 33 0.698 -5.312 -6.216 1.00 0.00 C ATOM 464 OG1 THR A 33 1.965 -5.947 -6.224 1.00 0.00 O ATOM 465 CG2 THR A 33 0.644 -4.380 -7.407 1.00 0.00 C ATOM 0 H THR A 33 -0.866 -3.089 -5.475 1.00 0.00 H new ATOM 0 HA THR A 33 0.438 -5.344 -4.083 1.00 0.00 H new ATOM 0 HB THR A 33 -0.108 -6.040 -6.307 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.101 -6.396 -7.085 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.825 -4.946 -8.321 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.339 -3.912 -7.459 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.408 -3.609 -7.301 1.00 0.00 H new ATOM 473 N CYS A 34 2.720 -4.146 -4.155 1.00 0.00 N ATOM 474 CA CYS A 34 3.881 -3.321 -3.850 1.00 0.00 C ATOM 475 C CYS A 34 4.900 -3.382 -4.982 1.00 0.00 C ATOM 476 O CYS A 34 5.351 -4.462 -5.366 1.00 0.00 O ATOM 477 CB CYS A 34 4.525 -3.782 -2.544 1.00 0.00 C ATOM 478 SG CYS A 34 5.554 -2.519 -1.739 1.00 0.00 S ATOM 0 H CYS A 34 2.859 -5.143 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 34 3.548 -2.289 -3.740 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.740 -4.090 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.137 -4.661 -2.744 1.00 0.00 H new ATOM 483 N MET A 35 5.255 -2.215 -5.517 1.00 0.00 N ATOM 484 CA MET A 35 6.214 -2.138 -6.613 1.00 0.00 C ATOM 485 C MET A 35 7.296 -1.096 -6.338 1.00 0.00 C ATOM 486 O MET A 35 7.067 0.103 -6.487 1.00 0.00 O ATOM 487 CB MET A 35 5.489 -1.798 -7.915 1.00 0.00 C ATOM 488 CG MET A 35 4.934 -3.014 -8.638 1.00 0.00 C ATOM 489 SD MET A 35 6.122 -3.746 -9.779 1.00 0.00 S ATOM 490 CE MET A 35 5.024 -4.443 -11.011 1.00 0.00 C ATOM 0 H MET A 35 4.893 -1.313 -5.209 1.00 0.00 H new ATOM 0 HA MET A 35 6.697 -3.111 -6.704 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.671 -1.111 -7.697 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.177 -1.274 -8.578 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.633 -3.762 -7.904 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.038 -2.727 -9.188 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.612 -4.932 -11.787 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.365 -5.173 -10.540 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.425 -3.648 -11.456 1.00 0.00 H new ATOM 500 N PHE A 36 8.480 -1.564 -5.952 1.00 0.00 N ATOM 501 CA PHE A 36 9.608 -0.680 -5.673 1.00 0.00 C ATOM 502 C PHE A 36 9.195 0.520 -4.821 1.00 0.00 C ATOM 503 O PHE A 36 9.143 1.650 -5.305 1.00 0.00 O ATOM 504 CB PHE A 36 10.231 -0.209 -6.987 1.00 0.00 C ATOM 505 CG PHE A 36 11.385 0.735 -6.811 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.633 0.255 -6.459 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.223 2.099 -6.998 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.702 1.114 -6.296 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.288 2.966 -6.836 1.00 0.00 C ATOM 510 CZ PHE A 36 13.529 2.473 -6.484 1.00 0.00 C ATOM 0 H PHE A 36 8.684 -2.555 -5.825 1.00 0.00 H new ATOM 0 HA PHE A 36 10.344 -1.245 -5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.569 -1.079 -7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.463 0.280 -7.587 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.774 -0.805 -6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.254 2.489 -7.273 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.672 0.725 -6.022 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.149 4.027 -6.984 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.363 3.147 -6.356 1.00 0.00 H new ATOM 520 N PHE A 37 8.914 0.266 -3.548 1.00 0.00 N ATOM 521 CA PHE A 37 8.521 1.320 -2.619 1.00 0.00 C ATOM 522 C PHE A 37 7.314 2.106 -3.126 1.00 0.00 C ATOM 523 O PHE A 37 7.077 3.235 -2.698 1.00 0.00 O ATOM 524 CB PHE A 37 9.701 2.264 -2.373 1.00 0.00 C ATOM 525 CG PHE A 37 10.996 1.547 -2.104 1.00 0.00 C ATOM 526 CD1 PHE A 37 11.003 0.327 -1.447 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.205 2.091 -2.508 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.189 -0.337 -1.199 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.395 1.431 -2.262 1.00 0.00 C ATOM 530 CZ PHE A 37 13.386 0.214 -1.607 1.00 0.00 C ATOM 0 H PHE A 37 8.951 -0.665 -3.134 1.00 0.00 H new ATOM 0 HA PHE A 37 8.231 0.846 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.826 2.911 -3.242 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.469 2.910 -1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 37 10.070 -0.110 -1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.218 3.041 -3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.179 -1.287 -0.686 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.330 1.866 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.314 -0.304 -1.415 1.00 0.00 H new ATOM 540 N LYS A 38 6.547 1.504 -4.031 1.00 0.00 N ATOM 541 CA LYS A 38 5.362 2.153 -4.579 1.00 0.00 C ATOM 542 C LYS A 38 4.102 1.402 -4.165 1.00 0.00 C ATOM 543 O LYS A 38 4.084 0.171 -4.131 1.00 0.00 O ATOM 544 CB LYS A 38 5.450 2.230 -6.104 1.00 0.00 C ATOM 545 CG LYS A 38 4.776 3.458 -6.691 1.00 0.00 C ATOM 546 CD LYS A 38 4.856 3.465 -8.210 1.00 0.00 C ATOM 547 CE LYS A 38 4.268 4.739 -8.795 1.00 0.00 C ATOM 548 NZ LYS A 38 5.133 5.310 -9.864 1.00 0.00 N ATOM 0 H LYS A 38 6.725 0.570 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 38 5.312 3.166 -4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.499 2.225 -6.400 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.995 1.337 -6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.732 3.485 -6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.249 4.357 -6.297 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.896 3.368 -8.521 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.322 2.601 -8.607 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.279 4.529 -9.202 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.137 5.476 -8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.697 6.177 -10.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.069 5.535 -9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.238 4.617 -10.633 1.00 0.00 H new ATOM 562 N CYS A 39 3.052 2.148 -3.843 1.00 0.00 N ATOM 563 CA CYS A 39 1.789 1.550 -3.423 1.00 0.00 C ATOM 564 C CYS A 39 0.738 1.661 -4.522 1.00 0.00 C ATOM 565 O CYS A 39 0.118 2.710 -4.697 1.00 0.00 O ATOM 566 CB CYS A 39 1.286 2.227 -2.146 1.00 0.00 C ATOM 567 SG CYS A 39 -0.311 1.590 -1.541 1.00 0.00 S ATOM 0 H CYS A 39 3.049 3.168 -3.864 1.00 0.00 H new ATOM 0 HA CYS A 39 1.963 0.493 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.034 2.102 -1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.192 3.297 -2.329 1.00 0.00 H new ATOM 572 N LYS A 40 0.535 0.572 -5.255 1.00 0.00 N ATOM 573 CA LYS A 40 -0.449 0.549 -6.331 1.00 0.00 C ATOM 574 C LYS A 40 -1.634 -0.333 -5.955 1.00 0.00 C ATOM 575 O LYS A 40 -1.553 -1.128 -5.020 1.00 0.00 O ATOM 576 CB LYS A 40 0.189 0.046 -7.627 1.00 0.00 C ATOM 577 CG LYS A 40 -0.342 0.734 -8.874 1.00 0.00 C ATOM 578 CD LYS A 40 -0.004 2.215 -8.881 1.00 0.00 C ATOM 579 CE LYS A 40 -0.276 2.842 -10.239 1.00 0.00 C ATOM 580 NZ LYS A 40 0.128 4.275 -10.280 1.00 0.00 N ATOM 0 H LYS A 40 1.038 -0.306 -5.124 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.808 1.566 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.268 0.194 -7.572 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.018 -1.027 -7.714 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.080 0.259 -9.760 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.423 0.606 -8.928 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.591 2.727 -8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.045 2.351 -8.620 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.264 2.290 -11.008 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.337 2.757 -10.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.074 4.666 -11.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.406 4.807 -9.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.146 4.354 -10.083 1.00 0.00 H new ATOM 594 N CYS A 41 -2.735 -0.184 -6.682 1.00 0.00 N ATOM 595 CA CYS A 41 -3.933 -0.960 -6.419 1.00 0.00 C ATOM 596 C CYS A 41 -4.084 -2.093 -7.428 1.00 0.00 C ATOM 597 O CYS A 41 -3.178 -2.362 -8.217 1.00 0.00 O ATOM 598 CB CYS A 41 -5.154 -0.049 -6.474 1.00 0.00 C ATOM 599 SG CYS A 41 -5.575 0.732 -4.883 1.00 0.00 S ATOM 0 H CYS A 41 -2.819 0.470 -7.460 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.849 -1.400 -5.425 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.978 0.732 -7.214 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.010 -0.628 -6.820 1.00 0.00 H new ATOM 604 N ALA A 42 -5.235 -2.754 -7.394 1.00 0.00 N ATOM 605 CA ALA A 42 -5.511 -3.859 -8.302 1.00 0.00 C ATOM 606 C ALA A 42 -6.359 -3.401 -9.484 1.00 0.00 C ATOM 607 O ALA A 42 -5.904 -3.562 -10.636 1.00 0.00 O ATOM 608 CB ALA A 42 -6.206 -4.991 -7.560 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.471 -2.884 -9.247 1.00 1.00 O ATOM 0 H ALA A 42 -5.993 -2.543 -6.746 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.560 -4.223 -8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.406 -5.810 -8.251 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.564 -5.345 -6.753 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.146 -4.630 -7.143 1.00 0.00 H new TER 615 ALA A 42