USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 Set 1.1: A 21 THR OG1 : rot -106:sc= 1.37 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0889 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.217 USER MOD Single : A 25 THR OG1 : rot 157:sc= 0.821 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 18:sc= 1.22 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -4.2 K(o=-4.2,f=-2.8) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -34:sc= 1.15 USER MOD Single : A 36 SER OG : rot 180:sc= -0.145 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.805 6.830 -0.523 1.00 0.00 N ATOM 43 CA CYS A 4 10.580 6.937 -1.307 1.00 0.00 C ATOM 44 C CYS A 4 9.900 5.578 -1.441 1.00 0.00 C ATOM 45 O CYS A 4 8.673 5.488 -1.484 1.00 0.00 O ATOM 46 CB CYS A 4 10.884 7.509 -2.692 1.00 0.00 C ATOM 47 SG CYS A 4 10.708 9.319 -2.804 1.00 0.00 S ATOM 0 HA CYS A 4 9.902 7.612 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.902 7.236 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.218 7.044 -3.419 1.00 0.00 H new ATOM 52 N THR A 5 10.705 4.523 -1.506 1.00 0.00 N ATOM 53 CA THR A 5 10.181 3.168 -1.635 1.00 0.00 C ATOM 54 C THR A 5 9.362 3.020 -2.913 1.00 0.00 C ATOM 55 O THR A 5 8.887 4.006 -3.476 1.00 0.00 O ATOM 56 CB THR A 5 9.322 2.814 -0.421 1.00 0.00 C ATOM 57 OG1 THR A 5 9.722 3.564 0.712 1.00 0.00 O ATOM 58 CG2 THR A 5 9.387 1.349 -0.049 1.00 0.00 C ATOM 0 H THR A 5 11.723 4.580 -1.471 1.00 0.00 H new ATOM 0 HA THR A 5 11.026 2.482 -1.686 1.00 0.00 H new ATOM 0 HB THR A 5 8.299 3.053 -0.711 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.160 3.325 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.755 1.166 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.037 0.745 -0.886 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.416 1.079 0.187 1.00 0.00 H new ATOM 66 N THR A 6 9.201 1.780 -3.366 1.00 0.00 N ATOM 67 CA THR A 6 8.439 1.501 -4.577 1.00 0.00 C ATOM 68 C THR A 6 7.407 0.406 -4.329 1.00 0.00 C ATOM 69 O THR A 6 7.670 -0.555 -3.606 1.00 0.00 O ATOM 70 CB THR A 6 9.378 1.087 -5.711 1.00 0.00 C ATOM 71 OG1 THR A 6 10.404 0.239 -5.228 1.00 0.00 O ATOM 72 CG2 THR A 6 10.038 2.261 -6.401 1.00 0.00 C ATOM 0 H THR A 6 9.588 0.953 -2.912 1.00 0.00 H new ATOM 0 HA THR A 6 7.914 2.412 -4.865 1.00 0.00 H new ATOM 0 HB THR A 6 8.747 0.570 -6.434 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.993 -0.016 -5.968 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.690 1.897 -7.195 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.273 2.909 -6.829 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.627 2.824 -5.677 1.00 0.00 H new ATOM 80 N GLY A 7 6.233 0.557 -4.933 1.00 0.00 N ATOM 81 CA GLY A 7 5.181 -0.428 -4.764 1.00 0.00 C ATOM 82 C GLY A 7 3.814 0.110 -5.145 1.00 0.00 C ATOM 83 O GLY A 7 3.708 1.201 -5.705 1.00 0.00 O ATOM 0 H GLY A 7 5.991 1.343 -5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.406 -1.303 -5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.161 -0.759 -3.726 1.00 0.00 H new ATOM 87 N PRO A 8 2.739 -0.642 -4.856 1.00 0.00 N ATOM 88 CA PRO A 8 1.369 -0.230 -5.179 1.00 0.00 C ATOM 89 C PRO A 8 0.891 0.929 -4.309 1.00 0.00 C ATOM 90 O PRO A 8 0.238 1.853 -4.794 1.00 0.00 O ATOM 91 CB PRO A 8 0.528 -1.487 -4.899 1.00 0.00 C ATOM 92 CG PRO A 8 1.510 -2.597 -4.703 1.00 0.00 C ATOM 93 CD PRO A 8 2.768 -1.954 -4.200 1.00 0.00 C ATOM 0 HA PRO A 8 1.291 0.128 -6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.093 -1.353 -4.013 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.144 -1.701 -5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.134 -3.329 -3.988 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.690 -3.128 -5.638 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.771 -1.864 -3.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.654 -2.526 -4.476 1.00 0.00 H new ATOM 101 N CYS A 9 1.215 0.869 -3.021 1.00 0.00 N ATOM 102 CA CYS A 9 0.813 1.910 -2.081 1.00 0.00 C ATOM 103 C CYS A 9 1.479 3.244 -2.410 1.00 0.00 C ATOM 104 O CYS A 9 0.964 4.306 -2.058 1.00 0.00 O ATOM 105 CB CYS A 9 1.161 1.494 -0.651 1.00 0.00 C ATOM 106 SG CYS A 9 0.433 2.564 0.633 1.00 0.00 S ATOM 0 H CYS A 9 1.755 0.110 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.266 2.038 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.824 0.470 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.245 1.494 -0.537 1.00 0.00 H new ATOM 111 N CYS A 10 2.624 3.186 -3.082 1.00 0.00 N ATOM 112 CA CYS A 10 3.354 4.395 -3.450 1.00 0.00 C ATOM 113 C CYS A 10 3.517 4.495 -4.964 1.00 0.00 C ATOM 114 O CYS A 10 4.119 3.626 -5.593 1.00 0.00 O ATOM 115 CB CYS A 10 4.726 4.415 -2.772 1.00 0.00 C ATOM 116 SG CYS A 10 5.846 3.082 -3.310 1.00 0.00 S ATOM 0 H CYS A 10 3.066 2.317 -3.383 1.00 0.00 H new ATOM 0 HA CYS A 10 2.777 5.255 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.202 5.376 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.587 4.344 -1.693 1.00 0.00 H new ATOM 121 N ARG A 11 2.974 5.562 -5.542 1.00 0.00 N ATOM 122 CA ARG A 11 3.058 5.777 -6.983 1.00 0.00 C ATOM 123 C ARG A 11 4.513 5.806 -7.447 1.00 0.00 C ATOM 124 O ARG A 11 5.009 4.837 -8.022 1.00 0.00 O ATOM 125 CB ARG A 11 2.356 7.083 -7.366 1.00 0.00 C ATOM 126 CG ARG A 11 2.432 7.403 -8.851 1.00 0.00 C ATOM 127 CD ARG A 11 1.225 8.207 -9.309 1.00 0.00 C ATOM 128 NE ARG A 11 1.188 9.534 -8.700 1.00 0.00 N ATOM 129 CZ ARG A 11 0.180 10.390 -8.848 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.876 10.062 -9.583 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.226 11.577 -8.260 1.00 0.00 N ATOM 0 H ARG A 11 2.471 6.291 -5.035 1.00 0.00 H new ATOM 0 HA ARG A 11 2.557 4.946 -7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.309 7.023 -7.069 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.801 7.903 -6.803 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.344 7.963 -9.058 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.491 6.476 -9.422 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.246 8.307 -10.394 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.313 7.667 -9.057 1.00 0.00 H new ATOM 0 HE ARG A 11 1.982 9.822 -8.127 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.917 9.150 -10.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.646 10.722 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.034 11.835 -7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.547 12.233 -8.374 1.00 0.00 H new ATOM 145 N GLN A 12 5.191 6.921 -7.194 1.00 0.00 N ATOM 146 CA GLN A 12 6.588 7.069 -7.589 1.00 0.00 C ATOM 147 C GLN A 12 7.437 7.627 -6.446 1.00 0.00 C ATOM 148 O GLN A 12 8.617 7.927 -6.633 1.00 0.00 O ATOM 149 CB GLN A 12 6.697 7.984 -8.810 1.00 0.00 C ATOM 150 CG GLN A 12 6.344 7.297 -10.119 1.00 0.00 C ATOM 151 CD GLN A 12 7.503 6.506 -10.693 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.240 6.996 -11.549 1.00 0.00 O ATOM 153 NE2 GLN A 12 7.670 5.275 -10.223 1.00 0.00 N ATOM 0 H GLN A 12 4.798 7.733 -6.719 1.00 0.00 H new ATOM 0 HA GLN A 12 6.968 6.079 -7.842 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.039 8.842 -8.671 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.714 8.370 -8.875 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.498 6.629 -9.958 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.026 8.046 -10.844 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.035 4.909 -9.513 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.433 4.695 -10.572 1.00 0.00 H new ATOM 162 N CYS A 13 6.837 7.766 -5.265 1.00 0.00 N ATOM 163 CA CYS A 13 7.549 8.288 -4.103 1.00 0.00 C ATOM 164 C CYS A 13 6.617 8.403 -2.900 1.00 0.00 C ATOM 165 O CYS A 13 6.913 7.888 -1.822 1.00 0.00 O ATOM 166 CB CYS A 13 8.163 9.655 -4.421 1.00 0.00 C ATOM 167 SG CYS A 13 9.967 9.620 -4.670 1.00 0.00 S ATOM 0 H CYS A 13 5.862 7.525 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 13 8.348 7.589 -3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.691 10.053 -5.319 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.933 10.343 -3.608 1.00 0.00 H new ATOM 172 N LYS A 14 5.492 9.083 -3.093 1.00 0.00 N ATOM 173 CA LYS A 14 4.517 9.267 -2.025 1.00 0.00 C ATOM 174 C LYS A 14 3.585 8.064 -1.924 1.00 0.00 C ATOM 175 O LYS A 14 3.281 7.416 -2.926 1.00 0.00 O ATOM 176 CB LYS A 14 3.702 10.539 -2.263 1.00 0.00 C ATOM 177 CG LYS A 14 4.325 11.784 -1.653 1.00 0.00 C ATOM 178 CD LYS A 14 4.043 13.018 -2.495 1.00 0.00 C ATOM 179 CE LYS A 14 5.222 13.362 -3.391 1.00 0.00 C ATOM 180 NZ LYS A 14 5.083 12.761 -4.747 1.00 0.00 N ATOM 0 H LYS A 14 5.233 9.516 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 14 5.060 9.362 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.585 10.690 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.703 10.403 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.934 11.932 -0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.402 11.645 -1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.157 12.848 -3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.822 13.863 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.306 14.445 -3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.144 13.008 -2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.907 13.019 -5.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.028 11.726 -4.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.217 13.118 -5.198 1.00 0.00 H new ATOM 194 N LEU A 15 3.134 7.771 -0.709 1.00 0.00 N ATOM 195 CA LEU A 15 2.236 6.646 -0.477 1.00 0.00 C ATOM 196 C LEU A 15 0.820 7.131 -0.185 1.00 0.00 C ATOM 197 O LEU A 15 0.624 8.229 0.336 1.00 0.00 O ATOM 198 CB LEU A 15 2.745 5.791 0.685 1.00 0.00 C ATOM 199 CG LEU A 15 2.857 6.518 2.026 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.553 6.412 2.801 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.012 5.956 2.842 1.00 0.00 C ATOM 0 H LEU A 15 3.376 8.297 0.131 1.00 0.00 H new ATOM 0 HA LEU A 15 2.213 6.039 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.078 4.937 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.725 5.394 0.421 1.00 0.00 H new ATOM 0 HG LEU A 15 3.055 7.572 1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.652 6.935 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.747 6.862 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.324 5.363 2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.077 6.485 3.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.844 4.895 3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.943 6.085 2.291 1.00 0.00 H new ATOM 213 N LYS A 16 -0.165 6.305 -0.525 1.00 0.00 N ATOM 214 CA LYS A 16 -1.564 6.650 -0.301 1.00 0.00 C ATOM 215 C LYS A 16 -1.837 6.886 1.183 1.00 0.00 C ATOM 216 O LYS A 16 -1.083 6.429 2.042 1.00 0.00 O ATOM 217 CB LYS A 16 -2.475 5.539 -0.828 1.00 0.00 C ATOM 218 CG LYS A 16 -2.788 5.663 -2.310 1.00 0.00 C ATOM 219 CD LYS A 16 -3.096 4.309 -2.929 1.00 0.00 C ATOM 220 CE LYS A 16 -2.648 4.244 -4.380 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.034 2.959 -5.025 1.00 0.00 N ATOM 0 H LYS A 16 -0.020 5.392 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.776 7.572 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.002 4.574 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.409 5.548 -0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.639 6.330 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.941 6.116 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.598 3.525 -2.358 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.167 4.116 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.088 5.074 -4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.566 4.365 -4.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.710 2.955 -6.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.594 2.168 -4.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.068 2.855 -5.000 1.00 0.00 H new ATOM 235 N PRO A 17 -2.927 7.605 1.504 1.00 0.00 N ATOM 236 CA PRO A 17 -3.299 7.901 2.891 1.00 0.00 C ATOM 237 C PRO A 17 -3.545 6.638 3.707 1.00 0.00 C ATOM 238 O PRO A 17 -4.002 5.623 3.180 1.00 0.00 O ATOM 239 CB PRO A 17 -4.594 8.713 2.761 1.00 0.00 C ATOM 240 CG PRO A 17 -5.095 8.439 1.384 1.00 0.00 C ATOM 241 CD PRO A 17 -3.879 8.185 0.543 1.00 0.00 C ATOM 0 HA PRO A 17 -2.504 8.431 3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.324 8.412 3.512 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.407 9.777 2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.762 7.577 1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.664 9.286 1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.092 7.500 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.496 9.104 0.100 1.00 0.00 H new ATOM 249 N ALA A 18 -3.240 6.709 4.997 1.00 0.00 N ATOM 250 CA ALA A 18 -3.428 5.574 5.892 1.00 0.00 C ATOM 251 C ALA A 18 -4.887 5.131 5.918 1.00 0.00 C ATOM 252 O ALA A 18 -5.753 5.843 6.426 1.00 0.00 O ATOM 253 CB ALA A 18 -2.956 5.925 7.295 1.00 0.00 C ATOM 0 H ALA A 18 -2.861 7.542 5.447 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.830 4.744 5.516 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.102 5.068 7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.898 6.186 7.268 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.529 6.773 7.670 1.00 0.00 H new ATOM 259 N GLY A 19 -5.151 3.951 5.366 1.00 0.00 N ATOM 260 CA GLY A 19 -6.506 3.432 5.336 1.00 0.00 C ATOM 261 C GLY A 19 -7.051 3.306 3.926 1.00 0.00 C ATOM 262 O GLY A 19 -8.265 3.304 3.722 1.00 0.00 O ATOM 0 H GLY A 19 -4.451 3.345 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.528 2.455 5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.155 4.088 5.915 1.00 0.00 H new ATOM 266 N THR A 20 -6.154 3.201 2.950 1.00 0.00 N ATOM 267 CA THR A 20 -6.556 3.073 1.554 1.00 0.00 C ATOM 268 C THR A 20 -6.253 1.675 1.026 1.00 0.00 C ATOM 269 O THR A 20 -5.363 0.990 1.530 1.00 0.00 O ATOM 270 CB THR A 20 -5.841 4.119 0.698 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.717 5.342 1.401 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.549 4.409 -0.608 1.00 0.00 C ATOM 0 H THR A 20 -5.145 3.202 3.100 1.00 0.00 H new ATOM 0 HA THR A 20 -7.632 3.239 1.496 1.00 0.00 H new ATOM 0 HB THR A 20 -4.864 3.691 0.475 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.856 5.365 1.868 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.989 5.159 -1.167 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.616 3.494 -1.196 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.552 4.783 -0.403 1.00 0.00 H new ATOM 280 N THR A 21 -6.999 1.257 0.009 1.00 0.00 N ATOM 281 CA THR A 21 -6.809 -0.060 -0.587 1.00 0.00 C ATOM 282 C THR A 21 -5.840 0.010 -1.763 1.00 0.00 C ATOM 283 O THR A 21 -6.101 0.690 -2.755 1.00 0.00 O ATOM 284 CB THR A 21 -8.151 -0.638 -1.046 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.221 0.211 -0.668 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.435 -2.011 -0.478 1.00 0.00 C ATOM 0 H THR A 21 -7.740 1.811 -0.420 1.00 0.00 H new ATOM 0 HA THR A 21 -6.383 -0.716 0.172 1.00 0.00 H new ATOM 0 HB THR A 21 -8.074 -0.717 -2.130 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.711 -0.193 0.079 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.400 -2.363 -0.842 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.654 -2.703 -0.792 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.455 -1.957 0.610 1.00 0.00 H new ATOM 294 N CYS A 22 -4.720 -0.697 -1.643 1.00 0.00 N ATOM 295 CA CYS A 22 -3.712 -0.714 -2.696 1.00 0.00 C ATOM 296 C CYS A 22 -3.914 -1.908 -3.624 1.00 0.00 C ATOM 297 O CYS A 22 -3.772 -1.792 -4.841 1.00 0.00 O ATOM 298 CB CYS A 22 -2.309 -0.759 -2.087 1.00 0.00 C ATOM 299 SG CYS A 22 -1.957 -2.277 -1.143 1.00 0.00 S ATOM 0 H CYS A 22 -4.489 -1.265 -0.828 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.818 0.200 -3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.574 -0.662 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.181 0.102 -1.431 1.00 0.00 H new ATOM 304 N TRP A 23 -4.245 -3.055 -3.040 1.00 0.00 N ATOM 305 CA TRP A 23 -4.466 -4.271 -3.814 1.00 0.00 C ATOM 306 C TRP A 23 -5.957 -4.566 -3.950 1.00 0.00 C ATOM 307 O TRP A 23 -6.675 -4.656 -2.954 1.00 0.00 O ATOM 308 CB TRP A 23 -3.757 -5.456 -3.157 1.00 0.00 C ATOM 309 CG TRP A 23 -3.147 -6.405 -4.142 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.634 -6.095 -5.369 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.988 -7.820 -3.986 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.165 -7.231 -5.984 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.371 -8.302 -5.155 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.307 -8.725 -2.970 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.067 -9.649 -5.336 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -3.005 -10.062 -3.150 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.390 -10.513 -4.325 1.00 0.00 C ATOM 0 H TRP A 23 -4.366 -3.168 -2.034 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.052 -4.117 -4.811 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.977 -5.081 -2.494 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.470 -5.998 -2.536 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.602 -5.103 -5.794 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.734 -7.270 -6.907 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.781 -8.386 -2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.594 -9.999 -6.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.247 -10.771 -2.372 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.166 -11.564 -4.435 1.00 0.00 H new ATOM 328 N LYS A 24 -6.415 -4.717 -5.188 1.00 0.00 N ATOM 329 CA LYS A 24 -7.820 -5.003 -5.454 1.00 0.00 C ATOM 330 C LYS A 24 -7.963 -6.159 -6.439 1.00 0.00 C ATOM 331 O LYS A 24 -8.874 -6.174 -7.266 1.00 0.00 O ATOM 332 CB LYS A 24 -8.520 -3.759 -6.005 1.00 0.00 C ATOM 333 CG LYS A 24 -9.071 -2.843 -4.925 1.00 0.00 C ATOM 334 CD LYS A 24 -10.549 -3.100 -4.678 1.00 0.00 C ATOM 335 CE LYS A 24 -10.902 -2.955 -3.207 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.476 -1.615 -2.902 1.00 0.00 N ATOM 0 H LYS A 24 -5.834 -4.646 -6.023 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.291 -5.290 -4.514 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.816 -3.199 -6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.336 -4.070 -6.657 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.515 -2.994 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.925 -1.803 -5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.144 -2.402 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.807 -4.103 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.618 -3.728 -2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.009 -3.113 -2.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.703 -1.557 -1.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.784 -0.878 -3.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.342 -1.473 -3.460 1.00 0.00 H new ATOM 350 N THR A 25 -7.056 -7.126 -6.344 1.00 0.00 N ATOM 351 CA THR A 25 -7.081 -8.287 -7.226 1.00 0.00 C ATOM 352 C THR A 25 -8.386 -9.060 -7.072 1.00 0.00 C ATOM 353 O THR A 25 -9.192 -8.767 -6.188 1.00 0.00 O ATOM 354 CB THR A 25 -5.894 -9.204 -6.930 1.00 0.00 C ATOM 355 OG1 THR A 25 -4.771 -8.451 -6.508 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.468 -10.035 -8.121 1.00 0.00 C ATOM 0 H THR A 25 -6.295 -7.128 -5.665 1.00 0.00 H new ATOM 0 HA THR A 25 -7.010 -7.932 -8.254 1.00 0.00 H new ATOM 0 HB THR A 25 -6.237 -9.875 -6.143 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.173 -9.022 -5.981 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.622 -10.663 -7.843 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.298 -10.665 -8.440 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.177 -9.376 -8.939 1.00 0.00 H new ATOM 364 N SER A 26 -8.589 -10.047 -7.938 1.00 0.00 N ATOM 365 CA SER A 26 -9.797 -10.863 -7.898 1.00 0.00 C ATOM 366 C SER A 26 -9.590 -12.099 -7.026 1.00 0.00 C ATOM 367 O SER A 26 -9.874 -13.222 -7.444 1.00 0.00 O ATOM 368 CB SER A 26 -10.201 -11.281 -9.313 1.00 0.00 C ATOM 369 OG SER A 26 -11.589 -11.557 -9.388 1.00 0.00 O ATOM 0 H SER A 26 -7.933 -10.301 -8.676 1.00 0.00 H new ATOM 0 HA SER A 26 -10.597 -10.265 -7.462 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.947 -10.488 -10.016 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.635 -12.164 -9.610 1.00 0.00 H new ATOM 0 HG SER A 26 -11.821 -11.820 -10.303 1.00 0.00 H new ATOM 375 N VAL A 27 -9.094 -11.883 -5.813 1.00 0.00 N ATOM 376 CA VAL A 27 -8.849 -12.979 -4.882 1.00 0.00 C ATOM 377 C VAL A 27 -8.787 -12.476 -3.445 1.00 0.00 C ATOM 378 O VAL A 27 -9.370 -13.074 -2.540 1.00 0.00 O ATOM 379 CB VAL A 27 -7.538 -13.716 -5.213 1.00 0.00 C ATOM 380 CG1 VAL A 27 -7.712 -14.588 -6.447 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.402 -12.724 -5.407 1.00 0.00 C ATOM 0 H VAL A 27 -8.854 -10.960 -5.451 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.683 -13.673 -4.986 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.284 -14.363 -4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.775 -15.101 -6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.495 -15.324 -6.265 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.991 -13.965 -7.297 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.484 -13.263 -5.640 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.645 -12.049 -6.228 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.262 -12.148 -4.492 1.00 0.00 H new ATOM 391 N SER A 28 -8.075 -11.375 -3.243 1.00 0.00 N ATOM 392 CA SER A 28 -7.932 -10.787 -1.917 1.00 0.00 C ATOM 393 C SER A 28 -7.397 -9.362 -2.008 1.00 0.00 C ATOM 394 O SER A 28 -6.414 -9.101 -2.701 1.00 0.00 O ATOM 395 CB SER A 28 -7.000 -11.640 -1.055 1.00 0.00 C ATOM 396 OG SER A 28 -7.691 -12.741 -0.490 1.00 0.00 O ATOM 0 H SER A 28 -7.586 -10.870 -3.982 1.00 0.00 H new ATOM 0 HA SER A 28 -8.918 -10.757 -1.453 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.169 -12.001 -1.661 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.573 -11.028 -0.260 1.00 0.00 H new ATOM 0 HG SER A 28 -8.528 -12.888 -0.979 1.00 0.00 H new ATOM 402 N SER A 29 -8.051 -8.443 -1.304 1.00 0.00 N ATOM 403 CA SER A 29 -7.640 -7.044 -1.306 1.00 0.00 C ATOM 404 C SER A 29 -7.023 -6.656 0.034 1.00 0.00 C ATOM 405 O SER A 29 -7.351 -7.234 1.070 1.00 0.00 O ATOM 406 CB SER A 29 -8.837 -6.140 -1.609 1.00 0.00 C ATOM 407 OG SER A 29 -9.919 -6.415 -0.736 1.00 0.00 O ATOM 0 H SER A 29 -8.867 -8.642 -0.725 1.00 0.00 H new ATOM 0 HA SER A 29 -6.888 -6.914 -2.084 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.542 -5.095 -1.509 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.153 -6.285 -2.642 1.00 0.00 H new ATOM 0 HG SER A 29 -10.670 -5.823 -0.949 1.00 0.00 H new ATOM 413 N HIS A 30 -6.128 -5.674 0.004 1.00 0.00 N ATOM 414 CA HIS A 30 -5.464 -5.209 1.217 1.00 0.00 C ATOM 415 C HIS A 30 -5.534 -3.689 1.325 1.00 0.00 C ATOM 416 O HIS A 30 -5.975 -3.010 0.398 1.00 0.00 O ATOM 417 CB HIS A 30 -4.004 -5.666 1.231 1.00 0.00 C ATOM 418 CG HIS A 30 -3.843 -7.155 1.231 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.120 -7.834 2.189 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.319 -8.097 0.383 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.156 -9.129 1.929 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.877 -9.315 0.839 1.00 0.00 N ATOM 0 H HIS A 30 -5.846 -5.185 -0.846 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.981 -5.641 2.074 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.494 -5.254 0.360 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.512 -5.255 2.113 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.633 -7.404 2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.932 -7.923 -0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.677 -9.904 2.510 1.00 0.00 H new ATOM 431 N TYR A 31 -5.096 -3.161 2.464 1.00 0.00 N ATOM 432 CA TYR A 31 -5.109 -1.721 2.693 1.00 0.00 C ATOM 433 C TYR A 31 -3.773 -1.247 3.255 1.00 0.00 C ATOM 434 O TYR A 31 -3.002 -2.037 3.800 1.00 0.00 O ATOM 435 CB TYR A 31 -6.240 -1.347 3.653 1.00 0.00 C ATOM 436 CG TYR A 31 -7.621 -1.518 3.059 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.189 -2.779 2.927 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.355 -0.419 2.632 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.451 -2.939 2.385 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.617 -0.571 2.090 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.160 -1.832 1.969 1.00 0.00 C ATOM 442 OH TYR A 31 -11.416 -1.988 1.429 1.00 0.00 O ATOM 0 H TYR A 31 -4.728 -3.709 3.242 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.275 -1.228 1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.161 -1.961 4.550 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.113 -0.310 3.964 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.636 -3.648 3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.933 0.571 2.725 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.879 -3.926 2.288 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.175 0.294 1.763 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.780 -1.111 1.188 1.00 0.00 H new ATOM 452 N CYS A 32 -3.505 0.048 3.118 1.00 0.00 N ATOM 453 CA CYS A 32 -2.262 0.627 3.613 1.00 0.00 C ATOM 454 C CYS A 32 -2.489 1.344 4.940 1.00 0.00 C ATOM 455 O CYS A 32 -3.544 1.938 5.164 1.00 0.00 O ATOM 456 CB CYS A 32 -1.683 1.600 2.582 1.00 0.00 C ATOM 457 SG CYS A 32 0.066 1.293 2.173 1.00 0.00 S ATOM 0 H CYS A 32 -4.132 0.715 2.669 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.550 -0.182 3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.275 1.540 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.784 2.617 2.961 1.00 0.00 H new ATOM 462 N THR A 33 -1.493 1.285 5.818 1.00 0.00 N ATOM 463 CA THR A 33 -1.586 1.929 7.123 1.00 0.00 C ATOM 464 C THR A 33 -0.733 3.194 7.173 1.00 0.00 C ATOM 465 O THR A 33 -0.329 3.637 8.248 1.00 0.00 O ATOM 466 CB THR A 33 -1.149 0.962 8.224 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.272 1.565 9.500 1.00 0.00 O ATOM 468 CG2 THR A 33 0.282 0.492 8.074 1.00 0.00 C ATOM 0 H THR A 33 -0.613 0.798 5.650 1.00 0.00 H new ATOM 0 HA THR A 33 -2.626 2.210 7.286 1.00 0.00 H new ATOM 0 HB THR A 33 -1.809 0.100 8.130 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.079 2.523 9.429 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.528 -0.191 8.887 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.398 -0.023 7.120 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.952 1.351 8.107 1.00 0.00 H new ATOM 476 N GLY A 34 -0.464 3.771 6.005 1.00 0.00 N ATOM 477 CA GLY A 34 0.339 4.980 5.941 1.00 0.00 C ATOM 478 C GLY A 34 1.664 4.843 6.667 1.00 0.00 C ATOM 479 O GLY A 34 2.235 5.835 7.122 1.00 0.00 O ATOM 0 H GLY A 34 -0.787 3.423 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.526 5.232 4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.223 5.808 6.373 1.00 0.00 H new ATOM 483 N ARG A 35 2.153 3.612 6.778 1.00 0.00 N ATOM 484 CA ARG A 35 3.418 3.351 7.455 1.00 0.00 C ATOM 485 C ARG A 35 4.548 3.170 6.447 1.00 0.00 C ATOM 486 O ARG A 35 5.693 3.541 6.708 1.00 0.00 O ATOM 487 CB ARG A 35 3.302 2.107 8.337 1.00 0.00 C ATOM 488 CG ARG A 35 2.787 2.400 9.737 1.00 0.00 C ATOM 489 CD ARG A 35 3.372 1.438 10.758 1.00 0.00 C ATOM 490 NE ARG A 35 4.625 1.935 11.322 1.00 0.00 N ATOM 491 CZ ARG A 35 4.716 3.029 12.075 1.00 0.00 C ATOM 492 NH1 ARG A 35 3.633 3.742 12.357 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.895 3.410 12.549 1.00 0.00 N ATOM 0 H ARG A 35 1.693 2.780 6.408 1.00 0.00 H new ATOM 0 HA ARG A 35 3.649 4.212 8.082 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.635 1.392 7.856 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.280 1.631 8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.041 3.424 10.013 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.699 2.327 9.748 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.651 1.278 11.560 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.545 0.470 10.287 1.00 0.00 H new ATOM 0 HE ARG A 35 5.480 1.413 11.127 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.724 3.453 11.996 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.710 4.579 12.935 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.730 2.865 12.336 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.966 4.248 13.126 1.00 0.00 H new ATOM 507 N SER A 36 4.219 2.597 5.294 1.00 0.00 N ATOM 508 CA SER A 36 5.205 2.366 4.245 1.00 0.00 C ATOM 509 C SER A 36 4.527 1.982 2.935 1.00 0.00 C ATOM 510 O SER A 36 3.316 1.763 2.893 1.00 0.00 O ATOM 511 CB SER A 36 6.183 1.268 4.669 1.00 0.00 C ATOM 512 OG SER A 36 7.256 1.158 3.750 1.00 0.00 O ATOM 0 H SER A 36 3.276 2.284 5.062 1.00 0.00 H new ATOM 0 HA SER A 36 5.756 3.293 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.573 1.488 5.663 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.658 0.315 4.736 1.00 0.00 H new ATOM 0 HG SER A 36 7.868 0.451 4.044 1.00 0.00 H new ATOM 518 N CYS A 37 5.314 1.900 1.868 1.00 0.00 N ATOM 519 CA CYS A 37 4.789 1.541 0.556 1.00 0.00 C ATOM 520 C CYS A 37 4.417 0.063 0.505 1.00 0.00 C ATOM 521 O CYS A 37 3.494 -0.331 -0.209 1.00 0.00 O ATOM 522 CB CYS A 37 5.815 1.858 -0.532 1.00 0.00 C ATOM 523 SG CYS A 37 5.250 1.475 -2.221 1.00 0.00 S ATOM 0 H CYS A 37 6.318 2.077 1.886 1.00 0.00 H new ATOM 0 HA CYS A 37 3.889 2.130 0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.072 2.916 -0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.728 1.298 -0.330 1.00 0.00 H new ATOM 528 N GLU A 38 5.140 -0.751 1.267 1.00 0.00 N ATOM 529 CA GLU A 38 4.886 -2.186 1.308 1.00 0.00 C ATOM 530 C GLU A 38 3.534 -2.481 1.949 1.00 0.00 C ATOM 531 O GLU A 38 3.357 -2.308 3.155 1.00 0.00 O ATOM 532 CB GLU A 38 5.997 -2.900 2.081 1.00 0.00 C ATOM 533 CG GLU A 38 6.340 -4.273 1.525 1.00 0.00 C ATOM 534 CD GLU A 38 5.165 -5.230 1.571 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.780 -5.749 0.502 1.00 0.00 O ATOM 536 OE2 GLU A 38 4.631 -5.461 2.676 1.00 0.00 O ATOM 0 H GLU A 38 5.906 -0.441 1.864 1.00 0.00 H new ATOM 0 HA GLU A 38 4.870 -2.556 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.893 -2.279 2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.694 -3.004 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.679 -4.169 0.494 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.170 -4.694 2.093 1.00 0.00 H new ATOM 543 N CYS A 39 2.584 -2.929 1.135 1.00 0.00 N ATOM 544 CA CYS A 39 1.247 -3.248 1.624 1.00 0.00 C ATOM 545 C CYS A 39 1.283 -4.456 2.556 1.00 0.00 C ATOM 546 O CYS A 39 2.121 -5.345 2.403 1.00 0.00 O ATOM 547 CB CYS A 39 0.305 -3.523 0.450 1.00 0.00 C ATOM 548 SG CYS A 39 -0.010 -2.072 -0.606 1.00 0.00 S ATOM 0 H CYS A 39 2.715 -3.079 0.135 1.00 0.00 H new ATOM 0 HA CYS A 39 0.877 -2.390 2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.728 -4.320 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.645 -3.889 0.839 1.00 0.00 H new ATOM 553 N PRO A 40 0.368 -4.505 3.541 1.00 0.00 N ATOM 554 CA PRO A 40 0.299 -5.612 4.500 1.00 0.00 C ATOM 555 C PRO A 40 -0.199 -6.903 3.859 1.00 0.00 C ATOM 556 O PRO A 40 -0.551 -6.927 2.680 1.00 0.00 O ATOM 557 CB PRO A 40 -0.700 -5.114 5.545 1.00 0.00 C ATOM 558 CG PRO A 40 -1.559 -4.142 4.814 1.00 0.00 C ATOM 559 CD PRO A 40 -0.668 -3.487 3.795 1.00 0.00 C ATOM 0 HA PRO A 40 1.278 -5.858 4.910 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.290 -5.935 5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.192 -4.640 6.385 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.397 -4.646 4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.980 -3.404 5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.215 -3.235 2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.237 -2.561 4.175 1.00 0.00 H new ATOM 567 N SER A 41 -0.225 -7.975 4.644 1.00 0.00 N ATOM 568 CA SER A 41 -0.680 -9.271 4.153 1.00 0.00 C ATOM 569 C SER A 41 -1.931 -9.726 4.898 1.00 0.00 C ATOM 570 O SER A 41 -2.152 -10.922 5.090 1.00 0.00 O ATOM 571 CB SER A 41 0.427 -10.316 4.308 1.00 0.00 C ATOM 572 OG SER A 41 1.438 -10.135 3.332 1.00 0.00 O ATOM 0 H SER A 41 0.063 -7.972 5.622 1.00 0.00 H new ATOM 0 HA SER A 41 -0.926 -9.165 3.096 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.862 -10.244 5.305 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.003 -11.316 4.216 1.00 0.00 H new ATOM 0 HG SER A 41 2.135 -10.814 3.453 1.00 0.00 H new ATOM 578 N TYR A 42 -2.748 -8.764 5.314 1.00 0.00 N ATOM 579 CA TYR A 42 -3.978 -9.065 6.038 1.00 0.00 C ATOM 580 C TYR A 42 -5.204 -8.665 5.220 1.00 0.00 C ATOM 581 O TYR A 42 -5.714 -7.553 5.353 1.00 0.00 O ATOM 582 CB TYR A 42 -3.992 -8.339 7.385 1.00 0.00 C ATOM 583 CG TYR A 42 -3.076 -8.959 8.417 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.571 -9.399 9.638 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.717 -9.102 8.169 1.00 0.00 C ATOM 586 CE1 TYR A 42 -2.737 -9.965 10.583 1.00 0.00 C ATOM 587 CE2 TYR A 42 -0.876 -9.668 9.109 1.00 0.00 C ATOM 588 CZ TYR A 42 -1.391 -10.097 10.314 1.00 0.00 C ATOM 589 OH TYR A 42 -0.557 -10.661 11.253 1.00 0.00 O ATOM 0 H TYR A 42 -2.581 -7.769 5.162 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.014 -10.141 6.211 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.701 -7.300 7.231 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.010 -8.331 7.773 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.625 -9.297 9.852 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.311 -8.766 7.227 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.137 -10.302 11.528 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.178 -9.774 8.901 1.00 0.00 H new ATOM 0 HH TYR A 42 0.360 -10.681 10.907 1.00 0.00 H new ATOM 599 N PRO A 43 -5.694 -9.573 4.357 1.00 0.00 N ATOM 600 CA PRO A 43 -6.866 -9.309 3.516 1.00 0.00 C ATOM 601 C PRO A 43 -8.155 -9.235 4.326 1.00 0.00 C ATOM 602 O PRO A 43 -8.824 -10.246 4.542 1.00 0.00 O ATOM 603 CB PRO A 43 -6.899 -10.508 2.566 1.00 0.00 C ATOM 604 CG PRO A 43 -6.204 -11.598 3.306 1.00 0.00 C ATOM 605 CD PRO A 43 -5.146 -10.924 4.136 1.00 0.00 C ATOM 0 HA PRO A 43 -6.794 -8.348 3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.923 -10.788 2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.394 -10.283 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.902 -12.149 3.936 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.761 -12.317 2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.979 -11.449 5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.189 -10.889 3.616 1.00 0.00 H new ATOM 613 N GLY A 44 -8.499 -8.032 4.774 1.00 0.00 N ATOM 614 CA GLY A 44 -9.707 -7.849 5.556 1.00 0.00 C ATOM 615 C GLY A 44 -10.345 -6.493 5.328 1.00 0.00 C ATOM 616 O GLY A 44 -10.182 -5.937 4.222 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.010 -5.986 6.257 1.00 0.00 O ATOM 0 H GLY A 44 -7.962 -7.180 4.609 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.423 -8.631 5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -9.472 -7.963 6.614 1.00 0.00 H new