USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.374 K(o=-0.37,f=-4!) 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 84:sc= 0.231 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00107) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 26 SER OG : rot -64:sc= 0.0872 USER MOD Single : A 28 SER OG : rot -5:sc= 0.968 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -2.29 X(o=-2.3,f=-2.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -48:sc= 0.973 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -49:sc= 0.815 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.492 7.252 0.117 1.00 0.00 N ATOM 43 CA CYS A 4 11.220 7.512 -0.547 1.00 0.00 C ATOM 44 C CYS A 4 10.250 6.352 -0.344 1.00 0.00 C ATOM 45 O CYS A 4 9.034 6.540 -0.357 1.00 0.00 O ATOM 46 CB CYS A 4 11.441 7.754 -2.042 1.00 0.00 C ATOM 47 SG CYS A 4 11.462 9.514 -2.516 1.00 0.00 S ATOM 0 HA CYS A 4 10.784 8.406 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.386 7.298 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.654 7.248 -2.601 1.00 0.00 H new ATOM 52 N THR A 5 10.798 5.151 -0.157 1.00 0.00 N ATOM 53 CA THR A 5 9.990 3.948 0.050 1.00 0.00 C ATOM 54 C THR A 5 8.807 3.896 -0.916 1.00 0.00 C ATOM 55 O THR A 5 7.744 4.452 -0.643 1.00 0.00 O ATOM 56 CB THR A 5 9.491 3.875 1.496 1.00 0.00 C ATOM 57 OG1 THR A 5 8.538 2.838 1.644 1.00 0.00 O ATOM 58 CG2 THR A 5 8.850 5.157 1.985 1.00 0.00 C ATOM 0 H THR A 5 11.804 4.985 -0.145 1.00 0.00 H new ATOM 0 HA THR A 5 10.628 3.087 -0.149 1.00 0.00 H new ATOM 0 HB THR A 5 10.383 3.688 2.094 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.232 2.805 2.574 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.521 5.029 3.016 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.575 5.969 1.933 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.991 5.397 1.358 1.00 0.00 H new ATOM 66 N THR A 6 9.002 3.223 -2.045 1.00 0.00 N ATOM 67 CA THR A 6 7.954 3.097 -3.051 1.00 0.00 C ATOM 68 C THR A 6 7.378 1.685 -3.061 1.00 0.00 C ATOM 69 O THR A 6 7.931 0.774 -2.444 1.00 0.00 O ATOM 70 CB THR A 6 8.502 3.447 -4.435 1.00 0.00 C ATOM 71 OG1 THR A 6 9.423 4.520 -4.354 1.00 0.00 O ATOM 72 CG2 THR A 6 7.425 3.841 -5.423 1.00 0.00 C ATOM 0 H THR A 6 9.876 2.756 -2.286 1.00 0.00 H new ATOM 0 HA THR A 6 7.155 3.794 -2.798 1.00 0.00 H new ATOM 0 HB THR A 6 8.986 2.538 -4.792 1.00 0.00 H new ATOM 0 HG1 THR A 6 9.763 4.727 -5.249 1.00 0.00 H new ATOM 0 HG21 THR A 6 7.882 4.077 -6.384 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.725 3.015 -5.547 1.00 0.00 H new ATOM 0 HG23 THR A 6 6.892 4.716 -5.050 1.00 0.00 H new ATOM 80 N GLY A 7 6.265 1.509 -3.766 1.00 0.00 N ATOM 81 CA GLY A 7 5.635 0.204 -3.842 1.00 0.00 C ATOM 82 C GLY A 7 4.184 0.285 -4.280 1.00 0.00 C ATOM 83 O GLY A 7 3.735 1.327 -4.756 1.00 0.00 O ATOM 0 H GLY A 7 5.789 2.246 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.188 -0.423 -4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.691 -0.280 -2.867 1.00 0.00 H new ATOM 87 N PRO A 8 3.419 -0.811 -4.129 1.00 0.00 N ATOM 88 CA PRO A 8 2.005 -0.847 -4.517 1.00 0.00 C ATOM 89 C PRO A 8 1.203 0.287 -3.888 1.00 0.00 C ATOM 90 O PRO A 8 0.337 0.880 -4.532 1.00 0.00 O ATOM 91 CB PRO A 8 1.523 -2.200 -3.989 1.00 0.00 C ATOM 92 CG PRO A 8 2.751 -3.038 -3.910 1.00 0.00 C ATOM 93 CD PRO A 8 3.873 -2.097 -3.569 1.00 0.00 C ATOM 0 HA PRO A 8 1.875 -0.725 -5.592 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.051 -2.098 -3.012 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.784 -2.644 -4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.647 -3.813 -3.150 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.940 -3.544 -4.857 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.032 -2.033 -2.492 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.816 -2.418 -4.012 1.00 0.00 H new ATOM 101 N CYS A 9 1.495 0.582 -2.625 1.00 0.00 N ATOM 102 CA CYS A 9 0.799 1.644 -1.908 1.00 0.00 C ATOM 103 C CYS A 9 1.623 2.928 -1.895 1.00 0.00 C ATOM 104 O CYS A 9 1.486 3.755 -0.992 1.00 0.00 O ATOM 105 CB CYS A 9 0.496 1.205 -0.475 1.00 0.00 C ATOM 106 SG CYS A 9 -1.077 1.846 0.183 1.00 0.00 S ATOM 0 H CYS A 9 2.208 0.101 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.138 1.843 -2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.476 0.116 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.309 1.532 0.173 1.00 0.00 H new ATOM 111 N CYS A 10 2.479 3.091 -2.900 1.00 0.00 N ATOM 112 CA CYS A 10 3.323 4.276 -3.000 1.00 0.00 C ATOM 113 C CYS A 10 3.651 4.586 -4.457 1.00 0.00 C ATOM 114 O CYS A 10 4.185 3.741 -5.176 1.00 0.00 O ATOM 115 CB CYS A 10 4.616 4.076 -2.207 1.00 0.00 C ATOM 116 SG CYS A 10 4.357 3.652 -0.454 1.00 0.00 S ATOM 0 H CYS A 10 2.606 2.418 -3.656 1.00 0.00 H new ATOM 0 HA CYS A 10 2.774 5.119 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.200 3.285 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.210 4.988 -2.265 1.00 0.00 H new ATOM 121 N ARG A 11 3.329 5.801 -4.887 1.00 0.00 N ATOM 122 CA ARG A 11 3.591 6.220 -6.259 1.00 0.00 C ATOM 123 C ARG A 11 5.088 6.188 -6.560 1.00 0.00 C ATOM 124 O ARG A 11 5.587 5.239 -7.165 1.00 0.00 O ATOM 125 CB ARG A 11 3.028 7.623 -6.503 1.00 0.00 C ATOM 126 CG ARG A 11 3.324 8.168 -7.893 1.00 0.00 C ATOM 127 CD ARG A 11 4.213 9.400 -7.834 1.00 0.00 C ATOM 128 NE ARG A 11 3.445 10.636 -7.959 1.00 0.00 N ATOM 129 CZ ARG A 11 2.878 11.045 -9.092 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.990 10.320 -10.198 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.196 12.182 -9.119 1.00 0.00 N ATOM 0 H ARG A 11 2.886 6.513 -4.306 1.00 0.00 H new ATOM 0 HA ARG A 11 3.093 5.521 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.949 7.603 -6.353 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.441 8.305 -5.760 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.809 7.397 -8.491 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.388 8.417 -8.393 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.760 9.407 -6.891 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.954 9.351 -8.632 1.00 0.00 H new ATOM 0 HE ARG A 11 3.337 11.220 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.513 9.444 -10.183 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.553 10.639 -11.063 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.106 12.743 -8.272 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.762 12.496 -9.987 1.00 0.00 H new ATOM 145 N GLN A 12 5.801 7.228 -6.136 1.00 0.00 N ATOM 146 CA GLN A 12 7.240 7.310 -6.365 1.00 0.00 C ATOM 147 C GLN A 12 7.980 7.809 -5.122 1.00 0.00 C ATOM 148 O GLN A 12 9.186 8.048 -5.168 1.00 0.00 O ATOM 149 CB GLN A 12 7.533 8.234 -7.548 1.00 0.00 C ATOM 150 CG GLN A 12 7.194 7.621 -8.897 1.00 0.00 C ATOM 151 CD GLN A 12 7.432 8.578 -10.048 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.611 9.454 -10.322 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.560 8.416 -10.730 1.00 0.00 N ATOM 0 H GLN A 12 5.407 8.023 -5.633 1.00 0.00 H new ATOM 0 HA GLN A 12 7.597 6.305 -6.590 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.968 9.158 -7.426 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.589 8.503 -7.535 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.794 6.724 -9.045 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.149 7.309 -8.898 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.212 7.677 -10.468 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.774 9.031 -11.515 1.00 0.00 H new ATOM 162 N CYS A 13 7.257 7.965 -4.014 1.00 0.00 N ATOM 163 CA CYS A 13 7.857 8.434 -2.770 1.00 0.00 C ATOM 164 C CYS A 13 6.821 8.484 -1.652 1.00 0.00 C ATOM 165 O CYS A 13 7.090 8.073 -0.523 1.00 0.00 O ATOM 166 CB CYS A 13 8.476 9.820 -2.966 1.00 0.00 C ATOM 167 SG CYS A 13 9.742 10.250 -1.728 1.00 0.00 S ATOM 0 H CYS A 13 6.257 7.773 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 13 8.640 7.730 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.922 9.870 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.684 10.568 -2.935 1.00 0.00 H new ATOM 172 N LYS A 14 5.635 8.992 -1.973 1.00 0.00 N ATOM 173 CA LYS A 14 4.559 9.098 -0.994 1.00 0.00 C ATOM 174 C LYS A 14 3.717 7.826 -0.971 1.00 0.00 C ATOM 175 O LYS A 14 3.718 7.051 -1.928 1.00 0.00 O ATOM 176 CB LYS A 14 3.673 10.305 -1.309 1.00 0.00 C ATOM 177 CG LYS A 14 4.141 11.591 -0.649 1.00 0.00 C ATOM 178 CD LYS A 14 3.731 11.648 0.814 1.00 0.00 C ATOM 179 CE LYS A 14 4.286 12.885 1.500 1.00 0.00 C ATOM 180 NZ LYS A 14 4.180 12.793 2.983 1.00 0.00 N ATOM 0 H LYS A 14 5.395 9.336 -2.903 1.00 0.00 H new ATOM 0 HA LYS A 14 5.008 9.232 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.642 10.451 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.654 10.091 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.225 11.667 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.722 12.446 -1.179 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.644 11.646 0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.087 10.755 1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.331 13.018 1.218 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.747 13.766 1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.569 13.656 3.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.181 12.691 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.716 11.967 3.319 1.00 0.00 H new ATOM 194 N LEU A 15 2.999 7.619 0.128 1.00 0.00 N ATOM 195 CA LEU A 15 2.151 6.442 0.277 1.00 0.00 C ATOM 196 C LEU A 15 0.683 6.841 0.395 1.00 0.00 C ATOM 197 O LEU A 15 0.364 7.944 0.838 1.00 0.00 O ATOM 198 CB LEU A 15 2.573 5.636 1.507 1.00 0.00 C ATOM 199 CG LEU A 15 2.331 6.329 2.849 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.011 5.306 3.928 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.542 7.161 3.244 1.00 0.00 C ATOM 0 H LEU A 15 2.987 8.251 0.928 1.00 0.00 H new ATOM 0 HA LEU A 15 2.271 5.823 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.036 4.688 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.634 5.402 1.422 1.00 0.00 H new ATOM 0 HG LEU A 15 1.475 6.995 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.842 5.817 4.876 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.115 4.752 3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.847 4.614 4.033 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.353 7.647 4.201 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.415 6.514 3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.727 7.919 2.482 1.00 0.00 H new ATOM 213 N LYS A 16 -0.205 5.936 -0.004 1.00 0.00 N ATOM 214 CA LYS A 16 -1.639 6.194 0.058 1.00 0.00 C ATOM 215 C LYS A 16 -2.080 6.483 1.491 1.00 0.00 C ATOM 216 O LYS A 16 -1.486 5.981 2.445 1.00 0.00 O ATOM 217 CB LYS A 16 -2.418 5.000 -0.498 1.00 0.00 C ATOM 218 CG LYS A 16 -1.885 4.493 -1.828 1.00 0.00 C ATOM 219 CD LYS A 16 -2.963 3.768 -2.619 1.00 0.00 C ATOM 220 CE LYS A 16 -2.849 4.055 -4.107 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.808 5.106 -4.545 1.00 0.00 N ATOM 0 H LYS A 16 0.043 5.018 -0.373 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.851 7.073 -0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.390 4.188 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.464 5.283 -0.619 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.505 5.331 -2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.046 3.820 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.882 2.695 -2.447 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.946 4.075 -2.262 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.832 4.372 -4.339 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.033 3.139 -4.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.698 5.272 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.780 4.793 -4.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.617 5.988 -4.028 1.00 0.00 H new ATOM 235 N PRO A 17 -3.134 7.300 1.661 1.00 0.00 N ATOM 236 CA PRO A 17 -3.653 7.654 2.986 1.00 0.00 C ATOM 237 C PRO A 17 -3.952 6.426 3.838 1.00 0.00 C ATOM 238 O PRO A 17 -4.390 5.395 3.328 1.00 0.00 O ATOM 239 CB PRO A 17 -4.945 8.413 2.673 1.00 0.00 C ATOM 240 CG PRO A 17 -4.746 8.953 1.299 1.00 0.00 C ATOM 241 CD PRO A 17 -3.900 7.942 0.576 1.00 0.00 C ATOM 0 HA PRO A 17 -2.932 8.233 3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.812 7.754 2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.117 9.214 3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.701 9.096 0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.253 9.925 1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.511 7.220 0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.243 8.416 -0.154 1.00 0.00 H new ATOM 249 N ALA A 18 -3.712 6.544 5.140 1.00 0.00 N ATOM 250 CA ALA A 18 -3.955 5.444 6.065 1.00 0.00 C ATOM 251 C ALA A 18 -5.421 5.025 6.045 1.00 0.00 C ATOM 252 O ALA A 18 -6.287 5.734 6.559 1.00 0.00 O ATOM 253 CB ALA A 18 -3.537 5.838 7.474 1.00 0.00 C ATOM 0 H ALA A 18 -3.349 7.391 5.578 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.355 4.592 5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.724 5.007 8.155 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.475 6.083 7.483 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.112 6.706 7.795 1.00 0.00 H new ATOM 259 N GLY A 19 -5.693 3.870 5.447 1.00 0.00 N ATOM 260 CA GLY A 19 -7.056 3.376 5.370 1.00 0.00 C ATOM 261 C GLY A 19 -7.579 3.333 3.947 1.00 0.00 C ATOM 262 O GLY A 19 -8.784 3.429 3.719 1.00 0.00 O ATOM 0 H GLY A 19 -4.994 3.267 5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.101 2.376 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.704 4.012 5.973 1.00 0.00 H new ATOM 266 N THR A 20 -6.670 3.187 2.988 1.00 0.00 N ATOM 267 CA THR A 20 -7.046 3.130 1.580 1.00 0.00 C ATOM 268 C THR A 20 -6.652 1.791 0.966 1.00 0.00 C ATOM 269 O THR A 20 -5.758 1.107 1.464 1.00 0.00 O ATOM 270 CB THR A 20 -6.384 4.272 0.808 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.725 5.525 1.375 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.773 4.310 -0.654 1.00 0.00 C ATOM 0 H THR A 20 -5.668 3.106 3.160 1.00 0.00 H new ATOM 0 HA THR A 20 -8.129 3.235 1.514 1.00 0.00 H new ATOM 0 HB THR A 20 -5.313 4.085 0.878 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.128 5.716 2.128 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.269 5.143 -1.143 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.479 3.376 -1.133 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.852 4.438 -0.740 1.00 0.00 H new ATOM 280 N THR A 21 -7.326 1.421 -0.118 1.00 0.00 N ATOM 281 CA THR A 21 -7.046 0.163 -0.800 1.00 0.00 C ATOM 282 C THR A 21 -5.805 0.285 -1.679 1.00 0.00 C ATOM 283 O THR A 21 -5.607 1.296 -2.354 1.00 0.00 O ATOM 284 CB THR A 21 -8.249 -0.265 -1.646 1.00 0.00 C ATOM 285 OG1 THR A 21 -9.237 0.750 -1.668 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.907 -1.534 -1.149 1.00 0.00 C ATOM 0 H THR A 21 -8.070 1.975 -0.543 1.00 0.00 H new ATOM 0 HA THR A 21 -6.858 -0.598 -0.042 1.00 0.00 H new ATOM 0 HB THR A 21 -7.849 -0.446 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.995 0.457 -2.215 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.752 -1.782 -1.792 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.185 -2.350 -1.168 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.259 -1.385 -0.128 1.00 0.00 H new ATOM 294 N CYS A 22 -4.973 -0.751 -1.665 1.00 0.00 N ATOM 295 CA CYS A 22 -3.751 -0.760 -2.461 1.00 0.00 C ATOM 296 C CYS A 22 -3.799 -1.858 -3.519 1.00 0.00 C ATOM 297 O CYS A 22 -3.354 -1.665 -4.650 1.00 0.00 O ATOM 298 CB CYS A 22 -2.531 -0.958 -1.559 1.00 0.00 C ATOM 299 SG CYS A 22 -2.488 -2.569 -0.708 1.00 0.00 S ATOM 0 H CYS A 22 -5.122 -1.595 -1.112 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.669 0.203 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.628 -0.852 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.512 -0.164 -0.812 1.00 0.00 H new ATOM 304 N TRP A 23 -4.343 -3.011 -3.142 1.00 0.00 N ATOM 305 CA TRP A 23 -4.450 -4.141 -4.058 1.00 0.00 C ATOM 306 C TRP A 23 -5.911 -4.506 -4.302 1.00 0.00 C ATOM 307 O TRP A 23 -6.689 -4.657 -3.361 1.00 0.00 O ATOM 308 CB TRP A 23 -3.698 -5.350 -3.499 1.00 0.00 C ATOM 309 CG TRP A 23 -3.150 -6.252 -4.563 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.724 -5.887 -5.808 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.968 -7.670 -4.475 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.289 -6.992 -6.500 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.429 -8.098 -5.703 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.209 -8.619 -3.478 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.127 -9.433 -5.959 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.908 -9.944 -3.733 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.372 -10.340 -4.965 1.00 0.00 C ATOM 0 H TRP A 23 -4.716 -3.187 -2.209 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.002 -3.850 -5.008 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.878 -5.001 -2.871 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.369 -5.922 -2.858 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.728 -4.878 -6.193 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.922 -6.989 -7.452 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.623 -8.323 -2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.714 -9.741 -6.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.089 -10.686 -2.970 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.148 -11.383 -5.133 1.00 0.00 H new ATOM 328 N LYS A 24 -6.277 -4.645 -5.572 1.00 0.00 N ATOM 329 CA LYS A 24 -7.644 -4.991 -5.940 1.00 0.00 C ATOM 330 C LYS A 24 -7.662 -6.106 -6.981 1.00 0.00 C ATOM 331 O LYS A 24 -8.558 -6.169 -7.823 1.00 0.00 O ATOM 332 CB LYS A 24 -8.377 -3.762 -6.481 1.00 0.00 C ATOM 333 CG LYS A 24 -7.615 -3.031 -7.574 1.00 0.00 C ATOM 334 CD LYS A 24 -7.927 -1.544 -7.572 1.00 0.00 C ATOM 335 CE LYS A 24 -7.288 -0.839 -8.757 1.00 0.00 C ATOM 336 NZ LYS A 24 -8.029 -1.095 -10.023 1.00 0.00 N ATOM 0 H LYS A 24 -5.645 -4.523 -6.364 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.155 -5.345 -5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.347 -4.070 -6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.568 -3.072 -5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.544 -3.179 -7.434 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.871 -3.456 -8.544 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.007 -1.398 -7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.568 -1.097 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.255 0.234 -8.566 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.257 -1.175 -8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.570 -0.583 -10.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.024 -2.115 -10.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.011 -0.767 -9.923 1.00 0.00 H new ATOM 350 N THR A 25 -6.667 -6.985 -6.917 1.00 0.00 N ATOM 351 CA THR A 25 -6.569 -8.098 -7.853 1.00 0.00 C ATOM 352 C THR A 25 -7.783 -9.014 -7.739 1.00 0.00 C ATOM 353 O THR A 25 -8.615 -8.849 -6.847 1.00 0.00 O ATOM 354 CB THR A 25 -5.288 -8.895 -7.598 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.140 -9.926 -8.558 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.245 -9.535 -6.227 1.00 0.00 C ATOM 0 H THR A 25 -5.917 -6.948 -6.226 1.00 0.00 H new ATOM 0 HA THR A 25 -6.539 -7.689 -8.863 1.00 0.00 H new ATOM 0 HB THR A 25 -4.477 -8.170 -7.669 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.315 -10.423 -8.379 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.311 -10.085 -6.111 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.308 -8.761 -5.462 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.085 -10.221 -6.119 1.00 0.00 H new ATOM 364 N SER A 26 -7.876 -9.979 -8.647 1.00 0.00 N ATOM 365 CA SER A 26 -8.989 -10.922 -8.648 1.00 0.00 C ATOM 366 C SER A 26 -8.679 -12.131 -7.768 1.00 0.00 C ATOM 367 O SER A 26 -8.771 -13.276 -8.211 1.00 0.00 O ATOM 368 CB SER A 26 -9.296 -11.378 -10.076 1.00 0.00 C ATOM 369 OG SER A 26 -10.531 -12.071 -10.136 1.00 0.00 O ATOM 0 H SER A 26 -7.195 -10.129 -9.391 1.00 0.00 H new ATOM 0 HA SER A 26 -9.864 -10.415 -8.241 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.328 -10.513 -10.738 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.495 -12.024 -10.435 1.00 0.00 H new ATOM 0 HG SER A 26 -10.468 -12.898 -9.614 1.00 0.00 H new ATOM 375 N VAL A 27 -8.311 -11.867 -6.519 1.00 0.00 N ATOM 376 CA VAL A 27 -7.988 -12.931 -5.576 1.00 0.00 C ATOM 377 C VAL A 27 -8.256 -12.495 -4.141 1.00 0.00 C ATOM 378 O VAL A 27 -8.852 -13.233 -3.356 1.00 0.00 O ATOM 379 CB VAL A 27 -6.516 -13.367 -5.701 1.00 0.00 C ATOM 380 CG1 VAL A 27 -6.249 -14.602 -4.855 1.00 0.00 C ATOM 381 CG2 VAL A 27 -6.155 -13.621 -7.157 1.00 0.00 C ATOM 0 H VAL A 27 -8.229 -10.925 -6.136 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.631 -13.776 -5.823 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.886 -12.559 -5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.204 -14.894 -4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.463 -14.380 -3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.888 -15.418 -5.191 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.111 -13.928 -7.225 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.792 -14.410 -7.558 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.303 -12.708 -7.733 1.00 0.00 H new ATOM 391 N SER A 28 -7.812 -11.291 -3.807 1.00 0.00 N ATOM 392 CA SER A 28 -8.001 -10.749 -2.466 1.00 0.00 C ATOM 393 C SER A 28 -7.485 -9.316 -2.380 1.00 0.00 C ATOM 394 O SER A 28 -6.289 -9.066 -2.529 1.00 0.00 O ATOM 395 CB SER A 28 -7.286 -11.623 -1.434 1.00 0.00 C ATOM 396 OG SER A 28 -5.901 -11.325 -1.384 1.00 0.00 O ATOM 0 H SER A 28 -7.317 -10.669 -4.447 1.00 0.00 H new ATOM 0 HA SER A 28 -9.070 -10.745 -2.251 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.730 -11.467 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.426 -12.675 -1.684 1.00 0.00 H new ATOM 0 HG SER A 28 -5.680 -10.679 -2.087 1.00 0.00 H new ATOM 402 N SER A 29 -8.395 -8.378 -2.140 1.00 0.00 N ATOM 403 CA SER A 29 -8.032 -6.970 -2.034 1.00 0.00 C ATOM 404 C SER A 29 -7.313 -6.691 -0.718 1.00 0.00 C ATOM 405 O SER A 29 -7.555 -7.359 0.287 1.00 0.00 O ATOM 406 CB SER A 29 -9.279 -6.090 -2.144 1.00 0.00 C ATOM 407 OG SER A 29 -10.210 -6.636 -3.062 1.00 0.00 O ATOM 0 H SER A 29 -9.389 -8.568 -2.015 1.00 0.00 H new ATOM 0 HA SER A 29 -7.355 -6.733 -2.855 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.746 -5.991 -1.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.993 -5.088 -2.464 1.00 0.00 H new ATOM 0 HG SER A 29 -10.998 -6.056 -3.113 1.00 0.00 H new ATOM 413 N HIS A 30 -6.427 -5.700 -0.732 1.00 0.00 N ATOM 414 CA HIS A 30 -5.672 -5.332 0.460 1.00 0.00 C ATOM 415 C HIS A 30 -5.976 -3.897 0.876 1.00 0.00 C ATOM 416 O HIS A 30 -6.777 -3.212 0.240 1.00 0.00 O ATOM 417 CB HIS A 30 -4.172 -5.495 0.209 1.00 0.00 C ATOM 418 CG HIS A 30 -3.707 -6.917 0.263 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.483 -7.291 0.777 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.310 -8.063 -0.136 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.353 -8.603 0.690 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.448 -9.094 0.142 1.00 0.00 N ATOM 0 H HIS A 30 -6.214 -5.138 -1.556 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.973 -5.997 1.269 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.928 -5.079 -0.768 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.623 -4.913 0.949 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.787 -6.654 1.164 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.287 -8.149 -0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.496 -9.176 1.013 1.00 0.00 H new ATOM 431 N TYR A 31 -5.333 -3.448 1.949 1.00 0.00 N ATOM 432 CA TYR A 31 -5.534 -2.094 2.451 1.00 0.00 C ATOM 433 C TYR A 31 -4.218 -1.490 2.930 1.00 0.00 C ATOM 434 O TYR A 31 -3.197 -2.174 2.995 1.00 0.00 O ATOM 435 CB TYR A 31 -6.553 -2.096 3.592 1.00 0.00 C ATOM 436 CG TYR A 31 -7.990 -2.122 3.122 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.716 -0.945 2.984 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.619 -3.322 2.816 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.029 -0.964 2.555 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.932 -3.349 2.386 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.633 -2.168 2.257 1.00 0.00 C ATOM 442 OH TYR A 31 -11.940 -2.191 1.829 1.00 0.00 O ATOM 0 H TYR A 31 -4.668 -4.003 2.488 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.917 -1.484 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.372 -2.963 4.228 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.397 -1.211 4.208 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.246 -0.001 3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.073 -4.249 2.916 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.580 -0.041 2.453 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.407 -4.290 2.152 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.213 -3.117 1.661 1.00 0.00 H new ATOM 452 N CYS A 32 -4.250 -0.204 3.264 1.00 0.00 N ATOM 453 CA CYS A 32 -3.060 0.493 3.737 1.00 0.00 C ATOM 454 C CYS A 32 -3.292 1.085 5.124 1.00 0.00 C ATOM 455 O CYS A 32 -4.347 1.658 5.396 1.00 0.00 O ATOM 456 CB CYS A 32 -2.668 1.599 2.754 1.00 0.00 C ATOM 457 SG CYS A 32 -0.941 1.506 2.180 1.00 0.00 S ATOM 0 H CYS A 32 -5.087 0.376 3.216 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.246 -0.229 3.803 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.330 1.553 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.830 2.567 3.229 1.00 0.00 H new ATOM 462 N THR A 33 -2.300 0.942 5.996 1.00 0.00 N ATOM 463 CA THR A 33 -2.397 1.464 7.354 1.00 0.00 C ATOM 464 C THR A 33 -1.577 2.742 7.510 1.00 0.00 C ATOM 465 O THR A 33 -1.171 3.098 8.616 1.00 0.00 O ATOM 466 CB THR A 33 -1.923 0.415 8.360 1.00 0.00 C ATOM 467 OG1 THR A 33 -2.106 0.873 9.688 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.464 0.048 8.199 1.00 0.00 C ATOM 0 H THR A 33 -1.421 0.470 5.787 1.00 0.00 H new ATOM 0 HA THR A 33 -3.443 1.701 7.550 1.00 0.00 H new ATOM 0 HB THR A 33 -2.528 -0.469 8.161 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.761 1.787 9.769 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.193 -0.701 8.943 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.299 -0.357 7.201 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.152 0.937 8.337 1.00 0.00 H new ATOM 476 N GLY A 34 -1.335 3.428 6.396 1.00 0.00 N ATOM 477 CA GLY A 34 -0.565 4.658 6.434 1.00 0.00 C ATOM 478 C GLY A 34 0.785 4.482 7.104 1.00 0.00 C ATOM 479 O GLY A 34 1.275 5.390 7.775 1.00 0.00 O ATOM 0 H GLY A 34 -1.659 3.154 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.417 5.021 5.417 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.133 5.422 6.965 1.00 0.00 H new ATOM 483 N ARG A 35 1.385 3.310 6.923 1.00 0.00 N ATOM 484 CA ARG A 35 2.685 3.018 7.516 1.00 0.00 C ATOM 485 C ARG A 35 3.746 2.830 6.439 1.00 0.00 C ATOM 486 O ARG A 35 4.649 3.653 6.289 1.00 0.00 O ATOM 487 CB ARG A 35 2.600 1.764 8.389 1.00 0.00 C ATOM 488 CG ARG A 35 1.944 2.005 9.738 1.00 0.00 C ATOM 489 CD ARG A 35 2.932 2.576 10.744 1.00 0.00 C ATOM 490 NE ARG A 35 3.719 1.530 11.392 1.00 0.00 N ATOM 491 CZ ARG A 35 4.422 1.714 12.507 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.439 2.902 13.100 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.110 0.709 13.031 1.00 0.00 N ATOM 0 H ARG A 35 0.992 2.548 6.371 1.00 0.00 H new ATOM 0 HA ARG A 35 2.971 3.867 8.137 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.040 0.997 7.854 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.605 1.373 8.548 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.106 2.692 9.619 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.536 1.068 10.118 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.601 3.273 10.239 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.391 3.144 11.501 1.00 0.00 H new ATOM 0 HE ARG A 35 3.730 0.604 10.965 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.912 3.679 12.701 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.979 3.038 13.954 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.101 -0.206 12.580 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.649 0.850 13.886 1.00 0.00 H new ATOM 507 N SER A 36 3.628 1.741 5.694 1.00 0.00 N ATOM 508 CA SER A 36 4.574 1.435 4.627 1.00 0.00 C ATOM 509 C SER A 36 3.844 1.006 3.358 1.00 0.00 C ATOM 510 O SER A 36 2.628 0.816 3.364 1.00 0.00 O ATOM 511 CB SER A 36 5.538 0.334 5.072 1.00 0.00 C ATOM 512 OG SER A 36 6.774 0.431 4.386 1.00 0.00 O ATOM 0 H SER A 36 2.885 1.052 5.808 1.00 0.00 H new ATOM 0 HA SER A 36 5.142 2.339 4.409 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.708 0.407 6.146 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.091 -0.642 4.886 1.00 0.00 H new ATOM 0 HG SER A 36 7.373 -0.283 4.689 1.00 0.00 H new ATOM 518 N CYS A 37 4.595 0.855 2.272 1.00 0.00 N ATOM 519 CA CYS A 37 4.020 0.448 0.996 1.00 0.00 C ATOM 520 C CYS A 37 3.630 -1.027 1.020 1.00 0.00 C ATOM 521 O CYS A 37 2.659 -1.432 0.380 1.00 0.00 O ATOM 522 CB CYS A 37 5.012 0.705 -0.140 1.00 0.00 C ATOM 523 SG CYS A 37 5.841 2.326 -0.052 1.00 0.00 S ATOM 0 H CYS A 37 5.603 1.008 2.251 1.00 0.00 H new ATOM 0 HA CYS A 37 3.121 1.041 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.769 -0.079 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.486 0.629 -1.092 1.00 0.00 H new ATOM 528 N GLU A 38 4.392 -1.824 1.761 1.00 0.00 N ATOM 529 CA GLU A 38 4.126 -3.254 1.869 1.00 0.00 C ATOM 530 C GLU A 38 2.732 -3.507 2.433 1.00 0.00 C ATOM 531 O GLU A 38 2.517 -3.429 3.643 1.00 0.00 O ATOM 532 CB GLU A 38 5.177 -3.924 2.754 1.00 0.00 C ATOM 533 CG GLU A 38 6.478 -4.229 2.030 1.00 0.00 C ATOM 534 CD GLU A 38 7.561 -4.734 2.963 1.00 0.00 C ATOM 535 OE1 GLU A 38 8.584 -4.036 3.118 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.385 -5.828 3.540 1.00 0.00 O ATOM 0 H GLU A 38 5.199 -1.504 2.296 1.00 0.00 H new ATOM 0 HA GLU A 38 4.177 -3.684 0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.388 -3.277 3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.766 -4.852 3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.293 -4.975 1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.829 -3.328 1.526 1.00 0.00 H new ATOM 543 N CYS A 39 1.787 -3.812 1.550 1.00 0.00 N ATOM 544 CA CYS A 39 0.413 -4.077 1.960 1.00 0.00 C ATOM 545 C CYS A 39 0.347 -5.285 2.893 1.00 0.00 C ATOM 546 O CYS A 39 1.150 -6.211 2.779 1.00 0.00 O ATOM 547 CB CYS A 39 -0.470 -4.316 0.735 1.00 0.00 C ATOM 548 SG CYS A 39 -0.508 -2.921 -0.438 1.00 0.00 S ATOM 0 H CYS A 39 1.948 -3.882 0.545 1.00 0.00 H new ATOM 0 HA CYS A 39 0.046 -3.203 2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.117 -5.206 0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.487 -4.524 1.068 1.00 0.00 H new ATOM 553 N PRO A 40 -0.616 -5.290 3.831 1.00 0.00 N ATOM 554 CA PRO A 40 -0.782 -6.392 4.784 1.00 0.00 C ATOM 555 C PRO A 40 -0.879 -7.747 4.092 1.00 0.00 C ATOM 556 O PRO A 40 -0.864 -7.830 2.864 1.00 0.00 O ATOM 557 CB PRO A 40 -2.098 -6.058 5.491 1.00 0.00 C ATOM 558 CG PRO A 40 -2.236 -4.581 5.358 1.00 0.00 C ATOM 559 CD PRO A 40 -1.616 -4.226 4.035 1.00 0.00 C ATOM 0 HA PRO A 40 0.070 -6.477 5.459 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.938 -6.577 5.029 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.073 -6.360 6.538 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.284 -4.282 5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.732 -4.066 6.176 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.356 -4.211 3.235 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.154 -3.239 4.060 1.00 0.00 H new ATOM 567 N SER A 41 -0.979 -8.807 4.887 1.00 0.00 N ATOM 568 CA SER A 41 -1.079 -10.160 4.351 1.00 0.00 C ATOM 569 C SER A 41 -2.342 -10.853 4.853 1.00 0.00 C ATOM 570 O SER A 41 -2.373 -12.074 5.006 1.00 0.00 O ATOM 571 CB SER A 41 0.154 -10.977 4.740 1.00 0.00 C ATOM 572 OG SER A 41 0.134 -12.254 4.125 1.00 0.00 O ATOM 0 H SER A 41 -0.993 -8.755 5.906 1.00 0.00 H new ATOM 0 HA SER A 41 -1.133 -10.090 3.265 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.057 -10.442 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.191 -11.092 5.823 1.00 0.00 H new ATOM 0 HG SER A 41 -0.739 -12.675 4.273 1.00 0.00 H new ATOM 578 N TYR A 42 -3.382 -10.065 5.107 1.00 0.00 N ATOM 579 CA TYR A 42 -4.648 -10.604 5.591 1.00 0.00 C ATOM 580 C TYR A 42 -5.719 -9.516 5.642 1.00 0.00 C ATOM 581 O TYR A 42 -5.951 -8.910 6.688 1.00 0.00 O ATOM 582 CB TYR A 42 -4.466 -11.223 6.978 1.00 0.00 C ATOM 583 CG TYR A 42 -3.959 -10.248 8.017 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.796 -9.775 9.020 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.644 -9.800 7.995 1.00 0.00 C ATOM 586 CE1 TYR A 42 -4.337 -8.884 9.972 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.178 -8.909 8.943 1.00 0.00 C ATOM 588 CZ TYR A 42 -3.028 -8.454 9.928 1.00 0.00 C ATOM 589 OH TYR A 42 -2.567 -7.567 10.874 1.00 0.00 O ATOM 0 H TYR A 42 -3.373 -9.052 4.986 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.975 -11.378 4.896 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.420 -11.632 7.311 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.769 -12.058 6.905 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.822 -10.109 9.056 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.975 -10.154 7.224 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.000 -8.527 10.746 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.153 -8.571 8.912 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.623 -7.366 10.702 1.00 0.00 H new ATOM 599 N PRO A 43 -6.388 -9.255 4.506 1.00 0.00 N ATOM 600 CA PRO A 43 -7.439 -8.235 4.426 1.00 0.00 C ATOM 601 C PRO A 43 -8.697 -8.639 5.187 1.00 0.00 C ATOM 602 O PRO A 43 -8.966 -9.825 5.376 1.00 0.00 O ATOM 603 CB PRO A 43 -7.728 -8.138 2.927 1.00 0.00 C ATOM 604 CG PRO A 43 -7.336 -9.467 2.379 1.00 0.00 C ATOM 605 CD PRO A 43 -6.175 -9.932 3.213 1.00 0.00 C ATOM 0 HA PRO A 43 -7.126 -7.292 4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.781 -7.927 2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.155 -7.334 2.464 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.165 -10.173 2.436 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.056 -9.389 1.329 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.169 -11.016 3.324 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.221 -9.652 2.765 1.00 0.00 H new ATOM 613 N GLY A 44 -9.465 -7.644 5.621 1.00 0.00 N ATOM 614 CA GLY A 44 -10.686 -7.917 6.356 1.00 0.00 C ATOM 615 C GLY A 44 -10.546 -7.634 7.838 1.00 0.00 C ATOM 616 O GLY A 44 -9.404 -7.661 8.343 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.578 -7.384 8.495 1.00 0.00 O ATOM 0 H GLY A 44 -9.263 -6.655 5.477 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.495 -7.311 5.948 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.967 -8.961 6.213 1.00 0.00 H new