USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 311 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 21 SER OG : rot 173:sc= -0.633 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.219 F(o=-2.4!,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 14 N PHE A 2 6.852 5.674 4.953 1.00 0.00 N ATOM 15 CA PHE A 2 6.487 4.430 4.275 1.00 0.00 C ATOM 16 C PHE A 2 5.066 4.022 4.646 1.00 0.00 C ATOM 17 O PHE A 2 4.304 3.535 3.808 1.00 0.00 O ATOM 18 CB PHE A 2 7.464 3.307 4.643 1.00 0.00 C ATOM 19 CG PHE A 2 8.819 3.418 3.989 1.00 0.00 C ATOM 20 CD1 PHE A 2 9.483 4.632 3.914 1.00 0.00 C ATOM 21 CD2 PHE A 2 9.430 2.295 3.453 1.00 0.00 C ATOM 22 CE1 PHE A 2 10.725 4.725 3.318 1.00 0.00 C ATOM 23 CE2 PHE A 2 10.671 2.381 2.855 1.00 0.00 C ATOM 24 CZ PHE A 2 11.319 3.598 2.787 1.00 0.00 C ATOM 0 HA PHE A 2 6.539 4.600 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.596 3.298 5.725 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.019 2.351 4.368 1.00 0.00 H new ATOM 0 HD1 PHE A 2 9.023 5.517 4.327 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.928 1.340 3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.231 5.678 3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.134 1.498 2.441 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.290 3.668 2.319 1.00 0.00 H new ATOM 34 N GLY A 3 4.717 4.237 5.909 1.00 0.00 N ATOM 35 CA GLY A 3 3.391 3.904 6.387 1.00 0.00 C ATOM 36 C GLY A 3 2.322 4.714 5.688 1.00 0.00 C ATOM 37 O GLY A 3 1.201 4.248 5.507 1.00 0.00 O ATOM 0 H GLY A 3 5.335 4.639 6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.204 2.842 6.229 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.337 4.081 7.461 1.00 0.00 H new ATOM 41 N LEU A 4 2.681 5.926 5.287 1.00 0.00 N ATOM 42 CA LEU A 4 1.764 6.816 4.591 1.00 0.00 C ATOM 43 C LEU A 4 2.240 7.050 3.162 1.00 0.00 C ATOM 44 O LEU A 4 2.390 8.194 2.725 1.00 0.00 O ATOM 45 CB LEU A 4 1.629 8.158 5.321 1.00 0.00 C ATOM 46 CG LEU A 4 0.919 8.111 6.678 1.00 0.00 C ATOM 47 CD1 LEU A 4 1.862 7.642 7.776 1.00 0.00 C ATOM 48 CD2 LEU A 4 0.343 9.475 7.015 1.00 0.00 C ATOM 0 H LEU A 4 3.611 6.318 5.434 1.00 0.00 H new ATOM 0 HA LEU A 4 0.785 6.338 4.572 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.627 8.572 5.468 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.090 8.849 4.674 1.00 0.00 H new ATOM 0 HG LEU A 4 0.103 7.391 6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.330 7.619 8.727 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.227 6.642 7.540 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.706 8.328 7.849 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.159 9.429 7.981 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.148 10.209 7.058 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.374 9.767 6.247 1.00 0.00 H new ATOM 60 N CYS A 5 2.484 5.960 2.449 1.00 0.00 N ATOM 61 CA CYS A 5 2.953 6.025 1.069 1.00 0.00 C ATOM 62 C CYS A 5 2.005 6.830 0.192 1.00 0.00 C ATOM 63 O CYS A 5 0.787 6.833 0.400 1.00 0.00 O ATOM 64 CB CYS A 5 3.155 4.619 0.500 1.00 0.00 C ATOM 65 SG CYS A 5 2.801 4.449 -1.283 1.00 0.00 S ATOM 0 H CYS A 5 2.364 5.012 2.805 1.00 0.00 H new ATOM 0 HA CYS A 5 3.914 6.539 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.186 4.315 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.517 3.926 1.049 1.00 0.00 H new ATOM 70 N ARG A 6 2.596 7.528 -0.776 1.00 0.00 N ATOM 71 CA ARG A 6 1.873 8.383 -1.725 1.00 0.00 C ATOM 72 C ARG A 6 1.334 9.649 -1.042 1.00 0.00 C ATOM 73 O ARG A 6 1.022 10.636 -1.711 1.00 0.00 O ATOM 74 CB ARG A 6 0.741 7.609 -2.397 1.00 0.00 C ATOM 75 CG ARG A 6 0.199 8.281 -3.650 1.00 0.00 C ATOM 76 CD ARG A 6 -0.944 7.483 -4.259 1.00 0.00 C ATOM 77 NE ARG A 6 -1.423 8.064 -5.514 1.00 0.00 N ATOM 78 CZ ARG A 6 -0.761 8.008 -6.675 1.00 0.00 C ATOM 79 NH1 ARG A 6 0.367 7.314 -6.780 1.00 0.00 N ATOM 80 NH2 ARG A 6 -1.244 8.629 -7.743 1.00 0.00 N ATOM 0 H ARG A 6 3.605 7.518 -0.928 1.00 0.00 H new ATOM 0 HA ARG A 6 2.580 8.696 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.098 6.612 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.073 7.481 -1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.147 9.285 -3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.000 8.389 -4.382 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.614 6.460 -4.438 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.768 7.432 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.323 8.544 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.737 6.817 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.863 7.279 -7.671 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.119 9.149 -7.678 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.740 8.587 -8.629 1.00 0.00 H new ATOM 94 N LEU A 7 1.237 9.599 0.288 1.00 0.00 N ATOM 95 CA LEU A 7 0.759 10.705 1.124 1.00 0.00 C ATOM 96 C LEU A 7 -0.748 10.938 1.007 1.00 0.00 C ATOM 97 O LEU A 7 -1.373 11.407 1.958 1.00 0.00 O ATOM 98 CB LEU A 7 1.524 11.996 0.824 1.00 0.00 C ATOM 99 CG LEU A 7 3.029 11.918 1.075 1.00 0.00 C ATOM 100 CD1 LEU A 7 3.678 13.272 0.844 1.00 0.00 C ATOM 101 CD2 LEU A 7 3.312 11.420 2.483 1.00 0.00 C ATOM 0 H LEU A 7 1.494 8.772 0.826 1.00 0.00 H new ATOM 0 HA LEU A 7 0.954 10.409 2.155 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.357 12.268 -0.218 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.109 12.799 1.433 1.00 0.00 H new ATOM 0 HG LEU A 7 3.459 11.207 0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.750 13.198 1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.507 13.587 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.243 14.005 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.389 11.371 2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.869 12.104 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.881 10.427 2.611 1.00 0.00 H new ATOM 113 N ARG A 8 -1.331 10.610 -0.141 1.00 0.00 N ATOM 114 CA ARG A 8 -2.765 10.788 -0.353 1.00 0.00 C ATOM 115 C ARG A 8 -3.549 9.664 0.322 1.00 0.00 C ATOM 116 O ARG A 8 -4.359 8.982 -0.307 1.00 0.00 O ATOM 117 CB ARG A 8 -3.097 10.863 -1.848 1.00 0.00 C ATOM 118 CG ARG A 8 -4.515 11.341 -2.127 1.00 0.00 C ATOM 119 CD ARG A 8 -4.768 11.542 -3.612 1.00 0.00 C ATOM 120 NE ARG A 8 -3.929 12.596 -4.178 1.00 0.00 N ATOM 121 CZ ARG A 8 -3.980 12.985 -5.451 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.878 12.457 -6.276 1.00 0.00 N ATOM 123 NH2 ARG A 8 -3.144 13.918 -5.894 1.00 0.00 N ATOM 0 H ARG A 8 -0.833 10.219 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.060 11.734 0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.392 11.535 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.959 9.878 -2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.226 10.615 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.692 12.278 -1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.580 10.607 -4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.817 11.792 -3.769 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.264 13.062 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.531 11.752 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.914 12.757 -7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.464 14.336 -5.259 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.183 14.216 -6.869 1.00 0.00 H new ATOM 137 N ARG A 9 -3.281 9.487 1.608 1.00 0.00 N ATOM 138 CA ARG A 9 -3.927 8.464 2.428 1.00 0.00 C ATOM 139 C ARG A 9 -3.655 7.056 1.905 1.00 0.00 C ATOM 140 O ARG A 9 -4.551 6.212 1.833 1.00 0.00 O ATOM 141 CB ARG A 9 -5.428 8.734 2.554 1.00 0.00 C ATOM 142 CG ARG A 9 -5.735 9.935 3.433 1.00 0.00 C ATOM 143 CD ARG A 9 -7.229 10.167 3.576 1.00 0.00 C ATOM 144 NE ARG A 9 -7.535 11.166 4.602 1.00 0.00 N ATOM 145 CZ ARG A 9 -7.269 12.471 4.498 1.00 0.00 C ATOM 146 NH1 ARG A 9 -6.758 12.974 3.383 1.00 0.00 N ATOM 147 NH2 ARG A 9 -7.525 13.284 5.513 1.00 0.00 N ATOM 0 H ARG A 9 -2.603 10.053 2.119 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.489 8.520 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.848 8.898 1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.919 7.852 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.295 9.785 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.269 10.824 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.638 10.493 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.719 9.227 3.828 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.984 10.842 5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.563 12.363 2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.560 13.972 3.318 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.926 12.913 6.375 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.321 14.280 5.432 1.00 0.00 H new ATOM 161 N GLY A 10 -2.397 6.811 1.579 1.00 0.00 N ATOM 162 CA GLY A 10 -1.975 5.510 1.112 1.00 0.00 C ATOM 163 C GLY A 10 -1.134 4.837 2.171 1.00 0.00 C ATOM 164 O GLY A 10 -0.547 5.522 3.005 1.00 0.00 O ATOM 0 H GLY A 10 -1.650 7.503 1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.845 4.896 0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.403 5.612 0.190 1.00 0.00 H new ATOM 168 N PHE A 11 -1.079 3.516 2.176 1.00 0.00 N ATOM 169 CA PHE A 11 -0.301 2.824 3.190 1.00 0.00 C ATOM 170 C PHE A 11 0.335 1.550 2.656 1.00 0.00 C ATOM 171 O PHE A 11 -0.276 0.798 1.896 1.00 0.00 O ATOM 172 CB PHE A 11 -1.166 2.525 4.428 1.00 0.00 C ATOM 173 CG PHE A 11 -2.480 1.847 4.139 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.536 0.492 3.854 1.00 0.00 C ATOM 175 CD2 PHE A 11 -3.660 2.572 4.161 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.745 -0.126 3.594 1.00 0.00 C ATOM 177 CE2 PHE A 11 -4.871 1.960 3.902 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.913 0.610 3.619 1.00 0.00 C ATOM 0 H PHE A 11 -1.553 2.911 1.505 1.00 0.00 H new ATOM 0 HA PHE A 11 0.511 3.489 3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.593 1.897 5.110 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.365 3.462 4.948 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.625 -0.088 3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.633 3.629 4.383 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.776 -1.182 3.372 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.784 2.537 3.921 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.859 0.129 3.417 1.00 0.00 H new ATOM 188 N CYS A 12 1.571 1.317 3.066 1.00 0.00 N ATOM 189 CA CYS A 12 2.301 0.134 2.654 1.00 0.00 C ATOM 190 C CYS A 12 2.080 -0.994 3.651 1.00 0.00 C ATOM 191 O CYS A 12 2.248 -0.815 4.860 1.00 0.00 O ATOM 192 CB CYS A 12 3.794 0.441 2.499 1.00 0.00 C ATOM 193 SG CYS A 12 4.226 1.186 0.891 1.00 0.00 S ATOM 0 H CYS A 12 2.091 1.937 3.687 1.00 0.00 H new ATOM 0 HA CYS A 12 1.923 -0.185 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.102 1.117 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.361 -0.481 2.626 1.00 0.00 H new ATOM 198 N ALA A 13 1.697 -2.147 3.135 1.00 0.00 N ATOM 199 CA ALA A 13 1.441 -3.314 3.957 1.00 0.00 C ATOM 200 C ALA A 13 2.366 -4.451 3.560 1.00 0.00 C ATOM 201 O ALA A 13 2.634 -4.659 2.374 1.00 0.00 O ATOM 202 CB ALA A 13 -0.013 -3.743 3.830 1.00 0.00 C ATOM 0 H ALA A 13 1.555 -2.300 2.137 1.00 0.00 H new ATOM 0 HA ALA A 13 1.635 -3.056 4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.189 -4.620 4.453 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.662 -2.930 4.156 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.231 -3.987 2.790 1.00 0.00 H new ATOM 208 N ARG A 14 2.853 -5.182 4.548 1.00 0.00 N ATOM 209 CA ARG A 14 3.745 -6.300 4.299 1.00 0.00 C ATOM 210 C ARG A 14 2.976 -7.470 3.703 1.00 0.00 C ATOM 211 O ARG A 14 1.825 -7.722 4.068 1.00 0.00 O ATOM 212 CB ARG A 14 4.446 -6.730 5.587 1.00 0.00 C ATOM 213 CG ARG A 14 5.318 -5.644 6.193 1.00 0.00 C ATOM 214 CD ARG A 14 6.037 -6.131 7.441 1.00 0.00 C ATOM 215 NE ARG A 14 5.107 -6.601 8.471 1.00 0.00 N ATOM 216 CZ ARG A 14 4.312 -5.805 9.193 1.00 0.00 C ATOM 217 NH1 ARG A 14 4.371 -4.484 9.056 1.00 0.00 N ATOM 218 NH2 ARG A 14 3.469 -6.337 10.070 1.00 0.00 N ATOM 0 H ARG A 14 2.644 -5.020 5.533 1.00 0.00 H new ATOM 0 HA ARG A 14 4.503 -5.979 3.585 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.695 -7.031 6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.061 -7.606 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.051 -5.313 5.457 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.702 -4.780 6.442 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.718 -6.939 7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.646 -5.322 7.846 1.00 0.00 H new ATOM 0 HE ARG A 14 5.063 -7.604 8.649 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.027 -4.069 8.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.760 -3.886 9.612 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.430 -7.349 10.191 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.860 -5.734 10.623 1.00 0.00 H new ATOM 232 N GLY A 15 3.609 -8.170 2.780 1.00 0.00 N ATOM 233 CA GLY A 15 2.972 -9.293 2.138 1.00 0.00 C ATOM 234 C GLY A 15 2.210 -8.881 0.900 1.00 0.00 C ATOM 235 O GLY A 15 2.801 -8.694 -0.164 1.00 0.00 O ATOM 0 H GLY A 15 4.559 -7.978 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.726 -10.033 1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.290 -9.773 2.840 1.00 0.00 H new ATOM 239 N ARG A 16 0.897 -8.747 1.034 1.00 0.00 N ATOM 240 CA ARG A 16 0.051 -8.368 -0.088 1.00 0.00 C ATOM 241 C ARG A 16 -1.320 -7.891 0.382 1.00 0.00 C ATOM 242 O ARG A 16 -1.790 -8.270 1.457 1.00 0.00 O ATOM 243 CB ARG A 16 -0.113 -9.550 -1.050 1.00 0.00 C ATOM 244 CG ARG A 16 -0.486 -10.855 -0.360 1.00 0.00 C ATOM 245 CD ARG A 16 -0.711 -11.976 -1.362 1.00 0.00 C ATOM 246 NE ARG A 16 0.445 -12.189 -2.238 1.00 0.00 N ATOM 247 CZ ARG A 16 1.580 -12.791 -1.865 1.00 0.00 C ATOM 248 NH1 ARG A 16 1.713 -13.287 -0.640 1.00 0.00 N ATOM 249 NH2 ARG A 16 2.580 -12.911 -2.733 1.00 0.00 N ATOM 0 H ARG A 16 0.395 -8.895 1.910 1.00 0.00 H new ATOM 0 HA ARG A 16 0.538 -7.542 -0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.881 -9.305 -1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.818 -9.693 -1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.306 -11.140 0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.390 -10.709 0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.931 -12.899 -0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.585 -11.745 -1.970 1.00 0.00 H new ATOM 0 HE ARG A 16 0.379 -11.855 -3.199 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.945 -13.211 0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.583 -13.744 -0.366 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.480 -12.545 -3.680 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.447 -13.369 -2.452 1.00 0.00 H new ATOM 263 N CYS A 17 -1.953 -7.069 -0.439 1.00 0.00 N ATOM 264 CA CYS A 17 -3.278 -6.537 -0.149 1.00 0.00 C ATOM 265 C CYS A 17 -4.137 -6.634 -1.403 1.00 0.00 C ATOM 266 O CYS A 17 -3.708 -6.225 -2.484 1.00 0.00 O ATOM 267 CB CYS A 17 -3.193 -5.077 0.312 1.00 0.00 C ATOM 268 SG CYS A 17 -1.533 -4.338 0.158 1.00 0.00 S ATOM 0 H CYS A 17 -1.564 -6.750 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.725 -7.121 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.898 -4.483 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.509 -5.018 1.353 1.00 0.00 H new ATOM 273 N ARG A 18 -5.331 -7.194 -1.264 1.00 0.00 N ATOM 274 CA ARG A 18 -6.235 -7.361 -2.391 1.00 0.00 C ATOM 275 C ARG A 18 -7.656 -7.618 -1.916 1.00 0.00 C ATOM 276 O ARG A 18 -8.273 -8.623 -2.266 1.00 0.00 O ATOM 277 CB ARG A 18 -5.767 -8.507 -3.287 1.00 0.00 C ATOM 278 CG ARG A 18 -5.164 -8.044 -4.602 1.00 0.00 C ATOM 279 CD ARG A 18 -6.195 -7.343 -5.476 1.00 0.00 C ATOM 280 NE ARG A 18 -5.622 -6.874 -6.739 1.00 0.00 N ATOM 281 CZ ARG A 18 -5.131 -7.672 -7.690 1.00 0.00 C ATOM 282 NH1 ARG A 18 -5.182 -8.994 -7.561 1.00 0.00 N ATOM 283 NH2 ARG A 18 -4.600 -7.138 -8.780 1.00 0.00 N ATOM 0 H ARG A 18 -5.696 -7.541 -0.377 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.227 -6.436 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.029 -9.101 -2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.613 -9.163 -3.496 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.334 -7.366 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.755 -8.901 -5.137 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.018 -8.027 -5.684 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.614 -6.496 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.596 -5.868 -6.904 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.600 -9.409 -6.728 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.803 -9.593 -8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.568 -6.124 -8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.223 -7.741 -9.511 1.00 0.00 H new ATOM 297 N PHE A 19 -8.168 -6.694 -1.125 1.00 0.00 N ATOM 298 CA PHE A 19 -9.522 -6.788 -0.601 1.00 0.00 C ATOM 299 C PHE A 19 -10.007 -5.404 -0.160 1.00 0.00 C ATOM 300 O PHE A 19 -10.958 -4.875 -0.735 1.00 0.00 O ATOM 301 CB PHE A 19 -9.600 -7.802 0.553 1.00 0.00 C ATOM 302 CG PHE A 19 -10.950 -7.878 1.208 1.00 0.00 C ATOM 303 CD1 PHE A 19 -12.041 -8.392 0.527 1.00 0.00 C ATOM 304 CD2 PHE A 19 -11.126 -7.426 2.505 1.00 0.00 C ATOM 305 CE1 PHE A 19 -13.282 -8.455 1.129 1.00 0.00 C ATOM 306 CE2 PHE A 19 -12.364 -7.485 3.113 1.00 0.00 C ATOM 307 CZ PHE A 19 -13.444 -8.001 2.424 1.00 0.00 C ATOM 0 H PHE A 19 -7.662 -5.860 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.179 -7.149 -1.392 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -9.335 -8.789 0.174 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -8.857 -7.539 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -11.920 -8.747 -0.486 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -10.284 -7.022 3.048 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.125 -8.859 0.588 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -12.488 -7.129 4.125 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.414 -8.050 2.897 1.00 0.00 H new ATOM 317 N PRO A 20 -9.360 -4.770 0.845 1.00 0.00 N ATOM 318 CA PRO A 20 -9.749 -3.444 1.301 1.00 0.00 C ATOM 319 C PRO A 20 -9.103 -2.355 0.451 1.00 0.00 C ATOM 320 O PRO A 20 -9.701 -1.311 0.184 1.00 0.00 O ATOM 321 CB PRO A 20 -9.230 -3.387 2.747 1.00 0.00 C ATOM 322 CG PRO A 20 -8.430 -4.639 2.963 1.00 0.00 C ATOM 323 CD PRO A 20 -8.204 -5.255 1.610 1.00 0.00 C ATOM 0 HA PRO A 20 -10.824 -3.277 1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -8.614 -2.501 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.057 -3.329 3.454 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.480 -4.411 3.447 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.963 -5.329 3.617 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.261 -4.932 1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.177 -6.344 1.659 1.00 0.00 H new ATOM 331 N SER A 21 -7.873 -2.614 0.035 1.00 0.00 N ATOM 332 CA SER A 21 -7.112 -1.681 -0.771 1.00 0.00 C ATOM 333 C SER A 21 -6.347 -2.425 -1.861 1.00 0.00 C ATOM 334 O SER A 21 -5.871 -3.542 -1.641 1.00 0.00 O ATOM 335 CB SER A 21 -6.137 -0.924 0.126 1.00 0.00 C ATOM 336 OG SER A 21 -6.816 -0.297 1.202 1.00 0.00 O ATOM 0 H SER A 21 -7.377 -3.479 0.249 1.00 0.00 H new ATOM 0 HA SER A 21 -7.794 -0.977 -1.247 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.387 -1.612 0.516 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.606 -0.174 -0.460 1.00 0.00 H new ATOM 0 HG SER A 21 -6.162 0.089 1.821 1.00 0.00 H new ATOM 342 N ILE A 22 -6.233 -1.806 -3.030 1.00 0.00 N ATOM 343 CA ILE A 22 -5.519 -2.411 -4.148 1.00 0.00 C ATOM 344 C ILE A 22 -4.074 -1.921 -4.188 1.00 0.00 C ATOM 345 O ILE A 22 -3.787 -0.776 -3.828 1.00 0.00 O ATOM 346 CB ILE A 22 -6.202 -2.119 -5.502 1.00 0.00 C ATOM 347 CG1 ILE A 22 -6.300 -0.611 -5.751 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.580 -2.763 -5.542 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.871 -0.255 -7.107 1.00 0.00 C ATOM 0 H ILE A 22 -6.626 -0.886 -3.228 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.536 -3.489 -3.989 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.593 -2.549 -6.297 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.922 -0.163 -4.976 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.307 -0.171 -5.657 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.053 -2.551 -6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.481 -3.841 -5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.194 -2.359 -4.737 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.910 0.829 -7.212 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.238 -0.673 -7.890 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.877 -0.665 -7.197 1.00 0.00 H new ATOM 361 N PRO A 23 -3.140 -2.783 -4.612 1.00 0.00 N ATOM 362 CA PRO A 23 -1.721 -2.432 -4.684 1.00 0.00 C ATOM 363 C PRO A 23 -1.427 -1.411 -5.780 1.00 0.00 C ATOM 364 O PRO A 23 -1.342 -1.752 -6.962 1.00 0.00 O ATOM 365 CB PRO A 23 -1.034 -3.766 -4.994 1.00 0.00 C ATOM 366 CG PRO A 23 -2.085 -4.602 -5.640 1.00 0.00 C ATOM 367 CD PRO A 23 -3.394 -4.168 -5.042 1.00 0.00 C ATOM 0 HA PRO A 23 -1.373 -1.965 -3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.180 -3.625 -5.656 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.659 -4.237 -4.085 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.085 -4.460 -6.721 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.906 -5.662 -5.457 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.203 -4.219 -5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.680 -4.802 -4.203 1.00 0.00 H new ATOM 375 N ILE A 24 -1.264 -0.159 -5.383 1.00 0.00 N ATOM 376 CA ILE A 24 -0.966 0.908 -6.332 1.00 0.00 C ATOM 377 C ILE A 24 0.534 0.959 -6.608 1.00 0.00 C ATOM 378 O ILE A 24 0.976 1.344 -7.693 1.00 0.00 O ATOM 379 CB ILE A 24 -1.456 2.287 -5.835 1.00 0.00 C ATOM 380 CG1 ILE A 24 -0.778 2.665 -4.517 1.00 0.00 C ATOM 381 CG2 ILE A 24 -2.971 2.280 -5.676 1.00 0.00 C ATOM 382 CD1 ILE A 24 -1.102 4.063 -4.043 1.00 0.00 C ATOM 0 H ILE A 24 -1.332 0.146 -4.412 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.503 0.682 -7.253 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.186 3.037 -6.579 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.077 1.952 -3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.302 2.573 -4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.305 3.257 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.437 2.061 -6.637 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.257 1.517 -4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.585 4.258 -3.103 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.778 4.785 -4.792 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.177 4.156 -3.891 1.00 0.00 H new ATOM 394 N GLY A 25 1.304 0.548 -5.611 1.00 0.00 N ATOM 395 CA GLY A 25 2.748 0.521 -5.717 1.00 0.00 C ATOM 396 C GLY A 25 3.343 -0.282 -4.584 1.00 0.00 C ATOM 397 O GLY A 25 2.723 -1.247 -4.134 1.00 0.00 O ATOM 0 H GLY A 25 0.944 0.226 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.041 0.086 -6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.140 1.538 -5.696 1.00 0.00 H new ATOM 401 N ARG A 26 4.516 0.108 -4.095 1.00 0.00 N ATOM 402 CA ARG A 26 5.141 -0.609 -2.987 1.00 0.00 C ATOM 403 C ARG A 26 6.361 0.124 -2.439 1.00 0.00 C ATOM 404 O ARG A 26 7.159 0.690 -3.189 1.00 0.00 O ATOM 405 CB ARG A 26 5.521 -2.034 -3.403 1.00 0.00 C ATOM 406 CG ARG A 26 6.605 -2.105 -4.456 1.00 0.00 C ATOM 407 CD ARG A 26 6.902 -3.545 -4.838 1.00 0.00 C ATOM 408 NE ARG A 26 8.000 -3.652 -5.792 1.00 0.00 N ATOM 409 CZ ARG A 26 8.355 -4.788 -6.392 1.00 0.00 C ATOM 410 NH1 ARG A 26 7.647 -5.900 -6.199 1.00 0.00 N ATOM 411 NH2 ARG A 26 9.403 -4.807 -7.206 1.00 0.00 N ATOM 0 H ARG A 26 5.048 0.906 -4.442 1.00 0.00 H new ATOM 0 HA ARG A 26 4.402 -0.659 -2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.851 -2.582 -2.521 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.632 -2.540 -3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.295 -1.547 -5.340 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.512 -1.630 -4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.147 -4.113 -3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.007 -3.996 -5.266 1.00 0.00 H new ATOM 0 HE ARG A 26 8.527 -2.807 -6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.829 -5.885 -5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.923 -6.767 -6.661 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.936 -3.953 -7.372 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.676 -5.676 -7.666 1.00 0.00 H new ATOM 425 N CYS A 27 6.497 0.092 -1.119 1.00 0.00 N ATOM 426 CA CYS A 27 7.618 0.721 -0.436 1.00 0.00 C ATOM 427 C CYS A 27 8.831 -0.197 -0.498 1.00 0.00 C ATOM 428 O CYS A 27 9.973 0.256 -0.568 1.00 0.00 O ATOM 429 CB CYS A 27 7.264 1.016 1.025 1.00 0.00 C ATOM 430 SG CYS A 27 5.927 2.236 1.247 1.00 0.00 S ATOM 0 H CYS A 27 5.835 -0.369 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 27 7.847 1.664 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.973 0.084 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.157 1.377 1.536 1.00 0.00 H new ATOM 435 N SER A 28 8.558 -1.494 -0.481 1.00 0.00 N ATOM 436 CA SER A 28 9.594 -2.513 -0.541 1.00 0.00 C ATOM 437 C SER A 28 9.072 -3.716 -1.320 1.00 0.00 C ATOM 438 O SER A 28 7.888 -3.763 -1.656 1.00 0.00 O ATOM 439 CB SER A 28 10.015 -2.929 0.871 1.00 0.00 C ATOM 440 OG SER A 28 10.481 -1.815 1.617 1.00 0.00 O ATOM 0 H SER A 28 7.611 -1.869 -0.425 1.00 0.00 H new ATOM 0 HA SER A 28 10.469 -2.109 -1.049 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.170 -3.387 1.385 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.799 -3.684 0.812 1.00 0.00 H new ATOM 0 HG SER A 28 10.742 -2.109 2.515 1.00 0.00 H new ATOM 446 N ARG A 29 9.953 -4.668 -1.612 1.00 0.00 N ATOM 447 CA ARG A 29 9.588 -5.866 -2.367 1.00 0.00 C ATOM 448 C ARG A 29 8.357 -6.558 -1.784 1.00 0.00 C ATOM 449 O ARG A 29 7.403 -6.857 -2.506 1.00 0.00 O ATOM 450 CB ARG A 29 10.757 -6.853 -2.390 1.00 0.00 C ATOM 451 CG ARG A 29 10.433 -8.164 -3.088 1.00 0.00 C ATOM 452 CD ARG A 29 10.185 -7.966 -4.574 1.00 0.00 C ATOM 453 NE ARG A 29 9.541 -9.132 -5.180 1.00 0.00 N ATOM 454 CZ ARG A 29 10.118 -10.327 -5.331 1.00 0.00 C ATOM 455 NH1 ARG A 29 11.385 -10.521 -4.977 1.00 0.00 N ATOM 456 NH2 ARG A 29 9.421 -11.329 -5.847 1.00 0.00 N ATOM 0 H ARG A 29 10.934 -4.633 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 29 9.349 -5.546 -3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.606 -6.386 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.065 -7.063 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.257 -8.864 -2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.552 -8.612 -2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.558 -7.087 -4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.132 -7.772 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 29 8.582 -9.024 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.928 -9.752 -4.585 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.813 -11.439 -5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.451 -11.185 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.855 -12.244 -5.965 1.00 0.00 H new ATOM 470 N PHE A 30 8.385 -6.820 -0.488 1.00 0.00 N ATOM 471 CA PHE A 30 7.273 -7.487 0.167 1.00 0.00 C ATOM 472 C PHE A 30 6.467 -6.505 1.004 1.00 0.00 C ATOM 473 O PHE A 30 5.864 -6.878 2.009 1.00 0.00 O ATOM 474 CB PHE A 30 7.783 -8.623 1.051 1.00 0.00 C ATOM 475 CG PHE A 30 6.912 -9.844 1.003 1.00 0.00 C ATOM 476 CD1 PHE A 30 6.494 -10.357 -0.213 1.00 0.00 C ATOM 477 CD2 PHE A 30 6.511 -10.472 2.168 1.00 0.00 C ATOM 478 CE1 PHE A 30 5.690 -11.478 -0.267 1.00 0.00 C ATOM 479 CE2 PHE A 30 5.707 -11.595 2.121 1.00 0.00 C ATOM 480 CZ PHE A 30 5.295 -12.097 0.903 1.00 0.00 C ATOM 0 H PHE A 30 9.162 -6.582 0.129 1.00 0.00 H new ATOM 0 HA PHE A 30 6.624 -7.898 -0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.792 -8.892 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.850 -8.272 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.800 -9.875 -1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.829 -10.081 3.123 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.371 -11.870 -1.221 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.401 -12.079 3.037 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.664 -12.973 0.865 1.00 0.00 H new ATOM 490 N VAL A 31 6.450 -5.253 0.579 1.00 0.00 N ATOM 491 CA VAL A 31 5.704 -4.218 1.276 1.00 0.00 C ATOM 492 C VAL A 31 4.972 -3.361 0.251 1.00 0.00 C ATOM 493 O VAL A 31 5.437 -2.286 -0.137 1.00 0.00 O ATOM 494 CB VAL A 31 6.609 -3.323 2.156 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.762 -2.360 2.971 1.00 0.00 C ATOM 496 CG2 VAL A 31 7.487 -4.160 3.076 1.00 0.00 C ATOM 0 H VAL A 31 6.947 -4.927 -0.250 1.00 0.00 H new ATOM 0 HA VAL A 31 4.997 -4.709 1.944 1.00 0.00 H new ATOM 0 HB VAL A 31 7.262 -2.752 1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.410 -1.736 3.586 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.181 -1.728 2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.086 -2.924 3.613 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.111 -3.502 3.681 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.857 -4.765 3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.122 -4.813 2.478 1.00 0.00 H new ATOM 506 N GLN A 32 3.842 -3.874 -0.206 1.00 0.00 N ATOM 507 CA GLN A 32 3.028 -3.209 -1.215 1.00 0.00 C ATOM 508 C GLN A 32 2.321 -1.980 -0.664 1.00 0.00 C ATOM 509 O GLN A 32 1.832 -1.984 0.460 1.00 0.00 O ATOM 510 CB GLN A 32 1.980 -4.176 -1.767 1.00 0.00 C ATOM 511 CG GLN A 32 2.565 -5.412 -2.424 1.00 0.00 C ATOM 512 CD GLN A 32 1.501 -6.363 -2.942 1.00 0.00 C ATOM 513 OE1 GLN A 32 0.236 -6.042 -2.700 1.00 0.00 O flip ATOM 514 NE2 GLN A 32 1.810 -7.384 -3.552 1.00 0.00 N flip ATOM 0 H GLN A 32 3.461 -4.765 0.112 1.00 0.00 H new ATOM 0 HA GLN A 32 3.704 -2.888 -2.008 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.323 -4.486 -0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.362 -3.649 -2.494 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.208 -5.109 -3.250 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.195 -5.936 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.793 -7.600 -3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.084 -8.016 -3.890 1.00 0.00 H new ATOM 523 N CYS A 33 2.223 -0.951 -1.490 1.00 0.00 N ATOM 524 CA CYS A 33 1.525 0.257 -1.121 1.00 0.00 C ATOM 525 C CYS A 33 0.114 0.126 -1.636 1.00 0.00 C ATOM 526 O CYS A 33 -0.125 0.195 -2.843 1.00 0.00 O ATOM 527 CB CYS A 33 2.197 1.499 -1.715 1.00 0.00 C ATOM 528 SG CYS A 33 1.323 3.059 -1.359 1.00 0.00 S ATOM 0 H CYS A 33 2.624 -0.935 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 33 1.540 0.381 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.214 1.568 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.274 1.376 -2.795 1.00 0.00 H new ATOM 533 N CYS A 34 -0.811 -0.105 -0.740 1.00 0.00 N ATOM 534 CA CYS A 34 -2.184 -0.281 -1.133 1.00 0.00 C ATOM 535 C CYS A 34 -3.047 0.827 -0.564 1.00 0.00 C ATOM 536 O CYS A 34 -3.547 0.733 0.554 1.00 0.00 O ATOM 537 CB CYS A 34 -2.679 -1.654 -0.684 1.00 0.00 C ATOM 538 SG CYS A 34 -1.733 -3.047 -1.392 1.00 0.00 S ATOM 0 H CYS A 34 -0.639 -0.175 0.263 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.254 -0.228 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.630 -1.710 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.728 -1.761 -0.962 1.00 0.00 H new ATOM 543 N ARG A 35 -3.213 1.880 -1.349 1.00 0.00 N ATOM 544 CA ARG A 35 -4.025 3.015 -0.938 1.00 0.00 C ATOM 545 C ARG A 35 -5.485 2.598 -0.824 1.00 0.00 C ATOM 546 O ARG A 35 -5.982 1.834 -1.654 1.00 0.00 O ATOM 547 CB ARG A 35 -3.886 4.167 -1.935 1.00 0.00 C ATOM 548 CG ARG A 35 -4.830 5.321 -1.653 1.00 0.00 C ATOM 549 CD ARG A 35 -4.581 6.497 -2.578 1.00 0.00 C ATOM 550 NE ARG A 35 -5.545 7.570 -2.343 1.00 0.00 N ATOM 551 CZ ARG A 35 -6.789 7.578 -2.825 1.00 0.00 C ATOM 552 NH1 ARG A 35 -7.193 6.627 -3.662 1.00 0.00 N ATOM 553 NH2 ARG A 35 -7.622 8.545 -2.472 1.00 0.00 N ATOM 0 H ARG A 35 -2.796 1.972 -2.275 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.674 3.356 0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.860 4.533 -1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.072 3.792 -2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.860 4.983 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.711 5.642 -0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.570 6.874 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.646 6.167 -3.615 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.248 8.363 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.550 5.885 -3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.146 6.639 -4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.311 9.278 -1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.574 8.556 -2.837 1.00 0.00 H new ATOM 567 N ARG A 36 -6.161 3.090 0.207 1.00 0.00 N ATOM 568 CA ARG A 36 -7.559 2.757 0.420 1.00 0.00 C ATOM 569 C ARG A 36 -8.419 3.290 -0.725 1.00 0.00 C ATOM 570 O ARG A 36 -8.388 4.478 -1.048 1.00 0.00 O ATOM 571 CB ARG A 36 -8.046 3.299 1.771 1.00 0.00 C ATOM 572 CG ARG A 36 -8.082 4.817 1.875 1.00 0.00 C ATOM 573 CD ARG A 36 -8.588 5.258 3.237 1.00 0.00 C ATOM 574 NE ARG A 36 -9.070 6.640 3.239 1.00 0.00 N ATOM 575 CZ ARG A 36 -9.680 7.204 4.283 1.00 0.00 C ATOM 576 NH1 ARG A 36 -9.776 6.544 5.429 1.00 0.00 N ATOM 577 NH2 ARG A 36 -10.167 8.436 4.193 1.00 0.00 N ATOM 0 H ARG A 36 -5.763 3.719 0.905 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.655 1.671 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.047 2.912 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.399 2.910 2.557 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.084 5.220 1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.726 5.223 1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.394 4.596 3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.787 5.156 3.969 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.932 7.201 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.384 5.606 5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.242 6.974 6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.076 8.958 3.321 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.632 8.860 4.995 1.00 0.00 H new ATOM 591 N VAL A 37 -9.173 2.398 -1.347 1.00 0.00 N ATOM 592 CA VAL A 37 -10.031 2.769 -2.462 1.00 0.00 C ATOM 593 C VAL A 37 -11.494 2.573 -2.079 1.00 0.00 C ATOM 594 O VAL A 37 -12.192 1.709 -2.618 1.00 0.00 O ATOM 595 CB VAL A 37 -9.709 1.958 -3.739 1.00 0.00 C ATOM 596 CG1 VAL A 37 -10.448 2.529 -4.940 1.00 0.00 C ATOM 597 CG2 VAL A 37 -8.211 1.935 -4.000 1.00 0.00 C ATOM 0 H VAL A 37 -9.209 1.409 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 37 -9.844 3.820 -2.684 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.046 0.933 -3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.207 1.944 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -11.522 2.489 -4.759 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.145 3.564 -5.095 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -8.008 1.359 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.849 2.955 -4.131 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.701 1.475 -3.154 1.00 0.00 H new ATOM 607 N TRP A 38 -11.940 3.369 -1.126 1.00 0.00 N ATOM 608 CA TRP A 38 -13.298 3.306 -0.642 1.00 0.00 C ATOM 609 C TRP A 38 -14.224 4.094 -1.560 1.00 0.00 C ATOM 610 O TRP A 38 -13.721 4.958 -2.313 1.00 0.00 O ATOM 611 CB TRP A 38 -13.351 3.853 0.784 1.00 0.00 C ATOM 612 CG TRP A 38 -12.862 5.264 0.905 1.00 0.00 C ATOM 613 CD1 TRP A 38 -11.571 5.669 1.069 1.00 0.00 C ATOM 614 CD2 TRP A 38 -13.659 6.452 0.892 1.00 0.00 C ATOM 615 NE1 TRP A 38 -11.512 7.039 1.133 1.00 0.00 N ATOM 616 CE2 TRP A 38 -12.781 7.542 1.035 1.00 0.00 C ATOM 617 CE3 TRP A 38 -15.027 6.701 0.766 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -13.229 8.858 1.056 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -15.470 8.009 0.788 1.00 0.00 C ATOM 620 CH2 TRP A 38 -14.574 9.072 0.932 1.00 0.00 C ATOM 621 OXT TRP A 38 -15.448 3.847 -1.532 1.00 0.00 O ATOM 0 H TRP A 38 -11.367 4.077 -0.668 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.635 2.269 -0.637 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -14.378 3.801 1.146 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -12.752 3.213 1.432 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -10.719 5.009 1.138 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -10.661 7.592 1.237 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -15.726 5.886 0.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -12.539 9.682 1.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -16.526 8.214 0.692 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -14.952 10.084 0.946 1.00 0.00 H new