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 28 SER OG : rot -77:sc= 0.139 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -3.48 K(o=-3.3,f=-2.8) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 12 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.6) 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 80:sc= 0.289 USER MOD Single : A 21 THR OG1 : rot 90:sc= -0.674 USER MOD Single : A 25 THR OG1 : rot -123:sc= 0.958 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.283 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 0:sc= 0.98 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 -9.310 11.070 -0.799 1.00 0.00 N ATOM 43 CA CYS A 4 -8.283 10.262 -1.446 1.00 0.00 C ATOM 44 C CYS A 4 -7.010 10.224 -0.607 1.00 0.00 C ATOM 45 O CYS A 4 -6.291 11.218 -0.505 1.00 0.00 O ATOM 46 CB CYS A 4 -7.971 10.815 -2.838 1.00 0.00 C ATOM 47 SG CYS A 4 -9.415 10.905 -3.944 1.00 0.00 S ATOM 0 HA CYS A 4 -8.665 9.245 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.544 11.813 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.209 10.190 -3.303 1.00 0.00 H new ATOM 52 N THR A 5 -6.736 9.069 -0.010 1.00 0.00 N ATOM 53 CA THR A 5 -5.548 8.900 0.818 1.00 0.00 C ATOM 54 C THR A 5 -4.309 8.703 -0.050 1.00 0.00 C ATOM 55 O THR A 5 -3.732 7.617 -0.092 1.00 0.00 O ATOM 56 CB THR A 5 -5.724 7.707 1.760 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.049 7.652 2.258 1.00 0.00 O ATOM 58 CG2 THR A 5 -4.788 7.742 2.950 1.00 0.00 C ATOM 0 H THR A 5 -7.320 8.236 -0.084 1.00 0.00 H new ATOM 0 HA THR A 5 -5.414 9.804 1.412 1.00 0.00 H new ATOM 0 HB THR A 5 -5.491 6.828 1.159 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.142 6.882 2.857 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.964 6.868 3.578 1.00 0.00 H new ATOM 0 HG22 THR A 5 -3.755 7.735 2.601 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.969 8.647 3.529 1.00 0.00 H new ATOM 66 N THR A 6 -3.906 9.764 -0.745 1.00 0.00 N ATOM 67 CA THR A 6 -2.737 9.714 -1.619 1.00 0.00 C ATOM 68 C THR A 6 -1.541 9.084 -0.910 1.00 0.00 C ATOM 69 O THR A 6 -1.041 9.618 0.080 1.00 0.00 O ATOM 70 CB THR A 6 -2.376 11.120 -2.100 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.719 12.088 -1.124 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.065 11.506 -3.391 1.00 0.00 C ATOM 0 H THR A 6 -4.373 10.671 -0.720 1.00 0.00 H new ATOM 0 HA THR A 6 -2.989 9.093 -2.479 1.00 0.00 H new ATOM 0 HB THR A 6 -1.300 11.098 -2.273 1.00 0.00 H new ATOM 0 HG1 THR A 6 -2.479 12.980 -1.450 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.765 12.514 -3.676 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.781 10.807 -4.178 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.145 11.475 -3.250 1.00 0.00 H new ATOM 80 N GLY A 7 -1.090 7.945 -1.425 1.00 0.00 N ATOM 81 CA GLY A 7 0.042 7.258 -0.832 1.00 0.00 C ATOM 82 C GLY A 7 0.503 6.078 -1.667 1.00 0.00 C ATOM 83 O GLY A 7 -0.081 5.790 -2.712 1.00 0.00 O ATOM 0 H GLY A 7 -1.489 7.485 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.867 7.960 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.229 6.911 0.165 1.00 0.00 H new ATOM 87 N PRO A 8 1.556 5.368 -1.228 1.00 0.00 N ATOM 88 CA PRO A 8 2.085 4.209 -1.954 1.00 0.00 C ATOM 89 C PRO A 8 1.131 3.019 -1.923 1.00 0.00 C ATOM 90 O PRO A 8 1.160 2.164 -2.808 1.00 0.00 O ATOM 91 CB PRO A 8 3.378 3.878 -1.206 1.00 0.00 C ATOM 92 CG PRO A 8 3.171 4.415 0.167 1.00 0.00 C ATOM 93 CD PRO A 8 2.313 5.640 0.008 1.00 0.00 C ATOM 0 HA PRO A 8 2.234 4.426 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.560 2.803 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.241 4.339 -1.685 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.684 3.678 0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.123 4.664 0.636 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.651 5.781 0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.915 6.544 -0.080 1.00 0.00 H new ATOM 101 N CYS A 9 0.286 2.969 -0.897 1.00 0.00 N ATOM 102 CA CYS A 9 -0.676 1.882 -0.752 1.00 0.00 C ATOM 103 C CYS A 9 -2.063 2.315 -1.222 1.00 0.00 C ATOM 104 O CYS A 9 -3.078 1.831 -0.721 1.00 0.00 O ATOM 105 CB CYS A 9 -0.735 1.418 0.705 1.00 0.00 C ATOM 106 SG CYS A 9 0.023 -0.213 0.996 1.00 0.00 S ATOM 0 H CYS A 9 0.248 3.668 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.347 1.051 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.234 2.157 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.777 1.385 1.023 1.00 0.00 H new ATOM 111 N CYS A 10 -2.097 3.227 -2.188 1.00 0.00 N ATOM 112 CA CYS A 10 -3.359 3.724 -2.727 1.00 0.00 C ATOM 113 C CYS A 10 -3.382 3.604 -4.247 1.00 0.00 C ATOM 114 O CYS A 10 -2.336 3.504 -4.889 1.00 0.00 O ATOM 115 CB CYS A 10 -3.574 5.183 -2.315 1.00 0.00 C ATOM 116 SG CYS A 10 -5.165 5.497 -1.483 1.00 0.00 S ATOM 0 H CYS A 10 -1.266 3.637 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.167 3.116 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.764 5.485 -1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.510 5.813 -3.202 1.00 0.00 H new ATOM 121 N ARG A 11 -4.582 3.616 -4.818 1.00 0.00 N ATOM 122 CA ARG A 11 -4.743 3.512 -6.263 1.00 0.00 C ATOM 123 C ARG A 11 -5.457 4.741 -6.816 1.00 0.00 C ATOM 124 O ARG A 11 -6.662 4.712 -7.064 1.00 0.00 O ATOM 125 CB ARG A 11 -5.525 2.246 -6.621 1.00 0.00 C ATOM 126 CG ARG A 11 -4.646 1.108 -7.113 1.00 0.00 C ATOM 127 CD ARG A 11 -5.377 -0.224 -7.061 1.00 0.00 C ATOM 128 NE ARG A 11 -6.140 -0.477 -8.281 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.587 -0.787 -9.451 1.00 0.00 C ATOM 130 NH1 ARG A 11 -4.268 -0.883 -9.564 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.354 -1.002 -10.511 1.00 0.00 N ATOM 0 H ARG A 11 -5.458 3.697 -4.301 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.752 3.455 -6.713 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.081 1.912 -5.745 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.258 2.487 -7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.327 1.309 -8.136 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.744 1.053 -6.503 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.656 -1.028 -6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.050 -0.235 -6.204 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.157 -0.412 -8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.673 -0.719 -8.752 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.849 -1.121 -10.463 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.368 -0.930 -10.430 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.930 -1.240 -11.408 1.00 0.00 H new ATOM 145 N GLN A 12 -4.705 5.823 -7.002 1.00 0.00 N ATOM 146 CA GLN A 12 -5.264 7.068 -7.523 1.00 0.00 C ATOM 147 C GLN A 12 -6.161 7.736 -6.489 1.00 0.00 C ATOM 148 O GLN A 12 -5.871 8.835 -6.014 1.00 0.00 O ATOM 149 CB GLN A 12 -6.053 6.808 -8.809 1.00 0.00 C ATOM 150 CG GLN A 12 -6.103 8.005 -9.744 1.00 0.00 C ATOM 151 CD GLN A 12 -7.311 8.887 -9.497 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.380 9.597 -8.493 1.00 0.00 O ATOM 153 NE2 GLN A 12 -8.271 8.847 -10.413 1.00 0.00 N ATOM 0 H GLN A 12 -3.706 5.863 -6.800 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.435 7.739 -7.748 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.606 5.965 -9.335 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.071 6.518 -8.549 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.195 8.596 -9.621 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.118 7.655 -10.776 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.172 8.244 -11.230 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.108 9.419 -10.300 1.00 0.00 H new ATOM 162 N CYS A 13 -7.250 7.064 -6.145 1.00 0.00 N ATOM 163 CA CYS A 13 -8.197 7.584 -5.166 1.00 0.00 C ATOM 164 C CYS A 13 -8.962 6.449 -4.490 1.00 0.00 C ATOM 165 O CYS A 13 -10.096 6.631 -4.047 1.00 0.00 O ATOM 166 CB CYS A 13 -9.178 8.547 -5.838 1.00 0.00 C ATOM 167 SG CYS A 13 -8.687 10.298 -5.739 1.00 0.00 S ATOM 0 H CYS A 13 -7.501 6.154 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.634 8.122 -4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.283 8.269 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.159 8.429 -5.378 1.00 0.00 H new ATOM 172 N LYS A 14 -8.335 5.279 -4.413 1.00 0.00 N ATOM 173 CA LYS A 14 -8.960 4.119 -3.790 1.00 0.00 C ATOM 174 C LYS A 14 -7.911 3.222 -3.142 1.00 0.00 C ATOM 175 O LYS A 14 -6.837 3.003 -3.702 1.00 0.00 O ATOM 176 CB LYS A 14 -9.758 3.325 -4.825 1.00 0.00 C ATOM 177 CG LYS A 14 -10.751 2.351 -4.212 1.00 0.00 C ATOM 178 CD LYS A 14 -11.307 1.393 -5.253 1.00 0.00 C ATOM 179 CE LYS A 14 -11.756 0.085 -4.623 1.00 0.00 C ATOM 180 NZ LYS A 14 -11.840 -1.014 -5.625 1.00 0.00 N ATOM 0 H LYS A 14 -7.396 5.110 -4.774 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.639 4.475 -3.015 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.295 4.021 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.065 2.773 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.264 1.785 -3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.569 2.905 -3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.149 1.859 -5.765 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.546 1.192 -6.007 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.059 -0.196 -3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.730 0.224 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.150 -1.889 -5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.524 -0.757 -6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.905 -1.164 -6.055 1.00 0.00 H new ATOM 194 N LEU A 15 -8.229 2.705 -1.960 1.00 0.00 N ATOM 195 CA LEU A 15 -7.313 1.831 -1.235 1.00 0.00 C ATOM 196 C LEU A 15 -6.874 0.658 -2.105 1.00 0.00 C ATOM 197 O LEU A 15 -7.702 -0.110 -2.594 1.00 0.00 O ATOM 198 CB LEU A 15 -7.973 1.313 0.044 1.00 0.00 C ATOM 199 CG LEU A 15 -7.820 2.221 1.265 1.00 0.00 C ATOM 200 CD1 LEU A 15 -9.007 2.059 2.202 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.519 1.917 1.992 1.00 0.00 C ATOM 0 H LEU A 15 -9.114 2.876 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.430 2.413 -0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.036 1.164 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.552 0.336 0.282 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.791 3.256 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.881 2.713 3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.924 2.325 1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.068 1.023 2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.425 2.572 2.859 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.520 0.878 2.321 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.678 2.084 1.318 1.00 0.00 H new ATOM 213 N LYS A 16 -5.565 0.527 -2.293 1.00 0.00 N ATOM 214 CA LYS A 16 -5.014 -0.552 -3.105 1.00 0.00 C ATOM 215 C LYS A 16 -5.461 -1.914 -2.576 1.00 0.00 C ATOM 216 O LYS A 16 -5.723 -2.069 -1.383 1.00 0.00 O ATOM 217 CB LYS A 16 -3.485 -0.473 -3.123 1.00 0.00 C ATOM 218 CG LYS A 16 -2.881 -0.699 -4.500 1.00 0.00 C ATOM 219 CD LYS A 16 -1.696 0.221 -4.747 1.00 0.00 C ATOM 220 CE LYS A 16 -1.306 0.245 -6.216 1.00 0.00 C ATOM 221 NZ LYS A 16 0.170 0.318 -6.398 1.00 0.00 N ATOM 0 H LYS A 16 -4.866 1.154 -1.894 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.389 -0.438 -4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.176 0.505 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.083 -1.214 -2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.562 -1.737 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.640 -0.529 -5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.943 1.231 -4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.847 -0.110 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.689 -0.649 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.774 1.101 -6.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.394 0.332 -7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.532 1.184 -5.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.616 -0.512 -5.957 1.00 0.00 H new ATOM 235 N PRO A 17 -5.554 -2.922 -3.460 1.00 0.00 N ATOM 236 CA PRO A 17 -5.973 -4.274 -3.074 1.00 0.00 C ATOM 237 C PRO A 17 -5.174 -4.815 -1.893 1.00 0.00 C ATOM 238 O PRO A 17 -3.949 -4.701 -1.854 1.00 0.00 O ATOM 239 CB PRO A 17 -5.698 -5.103 -4.330 1.00 0.00 C ATOM 240 CG PRO A 17 -5.772 -4.127 -5.452 1.00 0.00 C ATOM 241 CD PRO A 17 -5.260 -2.824 -4.902 1.00 0.00 C ATOM 0 HA PRO A 17 -7.013 -4.300 -2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.719 -5.579 -4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.434 -5.898 -4.448 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.169 -4.458 -6.297 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.796 -4.023 -5.812 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.193 -2.702 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.762 -1.971 -5.357 1.00 0.00 H new ATOM 249 N ALA A 18 -5.877 -5.407 -0.931 1.00 0.00 N ATOM 250 CA ALA A 18 -5.235 -5.968 0.251 1.00 0.00 C ATOM 251 C ALA A 18 -4.219 -7.038 -0.132 1.00 0.00 C ATOM 252 O ALA A 18 -4.575 -8.073 -0.695 1.00 0.00 O ATOM 253 CB ALA A 18 -6.280 -6.545 1.194 1.00 0.00 C ATOM 0 H ALA A 18 -6.892 -5.510 -0.948 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.703 -5.165 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.787 -6.961 2.073 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.967 -5.757 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.836 -7.332 0.684 1.00 0.00 H new ATOM 259 N GLY A 19 -2.952 -6.783 0.178 1.00 0.00 N ATOM 260 CA GLY A 19 -1.904 -7.734 -0.142 1.00 0.00 C ATOM 261 C GLY A 19 -1.096 -7.323 -1.357 1.00 0.00 C ATOM 262 O GLY A 19 -0.517 -8.168 -2.040 1.00 0.00 O ATOM 0 H GLY A 19 -2.632 -5.934 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.238 -7.837 0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.349 -8.713 -0.320 1.00 0.00 H new ATOM 266 N THR A 20 -1.056 -6.022 -1.628 1.00 0.00 N ATOM 267 CA THR A 20 -0.311 -5.502 -2.768 1.00 0.00 C ATOM 268 C THR A 20 0.901 -4.701 -2.305 1.00 0.00 C ATOM 269 O THR A 20 0.762 -3.622 -1.731 1.00 0.00 O ATOM 270 CB THR A 20 -1.214 -4.626 -3.638 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.346 -5.355 -4.079 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.515 -4.078 -4.863 1.00 0.00 C ATOM 0 H THR A 20 -1.531 -5.309 -1.074 1.00 0.00 H new ATOM 0 HA THR A 20 0.039 -6.349 -3.358 1.00 0.00 H new ATOM 0 HB THR A 20 -1.506 -3.790 -3.002 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.014 -5.387 -3.362 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.211 -3.466 -5.436 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.335 -3.469 -4.555 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.164 -4.904 -5.482 1.00 0.00 H new ATOM 280 N THR A 21 2.090 -5.237 -2.559 1.00 0.00 N ATOM 281 CA THR A 21 3.330 -4.575 -2.168 1.00 0.00 C ATOM 282 C THR A 21 3.390 -3.154 -2.721 1.00 0.00 C ATOM 283 O THR A 21 2.754 -2.840 -3.727 1.00 0.00 O ATOM 284 CB THR A 21 4.535 -5.377 -2.660 1.00 0.00 C ATOM 285 OG1 THR A 21 5.726 -4.618 -2.544 1.00 0.00 O ATOM 286 CG2 THR A 21 4.409 -5.819 -4.102 1.00 0.00 C ATOM 0 H THR A 21 2.222 -6.130 -3.035 1.00 0.00 H new ATOM 0 HA THR A 21 3.356 -4.521 -1.080 1.00 0.00 H new ATOM 0 HB THR A 21 4.571 -6.263 -2.026 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.128 -4.773 -1.664 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.297 -6.383 -4.389 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.527 -6.449 -4.214 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.313 -4.943 -4.744 1.00 0.00 H new ATOM 294 N CYS A 22 4.159 -2.298 -2.055 1.00 0.00 N ATOM 295 CA CYS A 22 4.302 -0.910 -2.478 1.00 0.00 C ATOM 296 C CYS A 22 5.677 -0.666 -3.091 1.00 0.00 C ATOM 297 O CYS A 22 5.806 0.045 -4.088 1.00 0.00 O ATOM 298 CB CYS A 22 4.086 0.032 -1.292 1.00 0.00 C ATOM 299 SG CYS A 22 5.061 -0.397 0.187 1.00 0.00 S ATOM 0 H CYS A 22 4.692 -2.542 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 22 3.545 -0.709 -3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.338 1.047 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.028 0.031 -1.029 1.00 0.00 H new ATOM 304 N TRP A 23 6.703 -1.260 -2.489 1.00 0.00 N ATOM 305 CA TRP A 23 8.068 -1.106 -2.977 1.00 0.00 C ATOM 306 C TRP A 23 8.482 -2.304 -3.825 1.00 0.00 C ATOM 307 O TRP A 23 8.555 -2.215 -5.051 1.00 0.00 O ATOM 308 CB TRP A 23 9.035 -0.931 -1.803 1.00 0.00 C ATOM 309 CG TRP A 23 10.462 -0.754 -2.227 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.907 -0.242 -3.412 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.630 -1.088 -1.469 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.281 -0.238 -3.437 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.748 -0.752 -2.256 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.839 -1.638 -0.201 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.054 -0.948 -1.815 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.136 -1.832 0.235 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.229 -1.488 -0.570 1.00 0.00 C ATOM 0 H TRP A 23 6.614 -1.852 -1.663 1.00 0.00 H new ATOM 0 HA TRP A 23 8.106 -0.214 -3.603 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.728 -0.065 -1.216 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.963 -1.801 -1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.272 0.108 -4.212 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.859 0.094 -4.209 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.002 -1.906 0.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.899 -0.683 -2.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.310 -2.256 1.213 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.230 -1.652 -0.201 1.00 0.00 H new ATOM 328 N ARG A 24 8.750 -3.421 -3.163 1.00 0.00 N ATOM 329 CA ARG A 24 9.157 -4.642 -3.852 1.00 0.00 C ATOM 330 C ARG A 24 10.421 -4.409 -4.674 1.00 0.00 C ATOM 331 O ARG A 24 10.377 -3.790 -5.737 1.00 0.00 O ATOM 332 CB ARG A 24 8.030 -5.140 -4.758 1.00 0.00 C ATOM 333 CG ARG A 24 7.920 -6.655 -4.815 1.00 0.00 C ATOM 334 CD ARG A 24 7.307 -7.121 -6.125 1.00 0.00 C ATOM 335 NE ARG A 24 8.322 -7.557 -7.081 1.00 0.00 N ATOM 336 CZ ARG A 24 8.066 -8.325 -8.137 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.829 -8.743 -8.378 1.00 0.00 N ATOM 338 NH2 ARG A 24 9.048 -8.676 -8.955 1.00 0.00 N ATOM 0 H ARG A 24 8.693 -3.509 -2.148 1.00 0.00 H new ATOM 0 HA ARG A 24 9.371 -5.400 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.084 -4.728 -4.407 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.189 -4.757 -5.766 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.909 -7.097 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.312 -7.008 -3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.616 -7.942 -5.930 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.723 -6.310 -6.561 1.00 0.00 H new ATOM 0 HE ARG A 24 9.284 -7.255 -6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.069 -8.476 -7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.638 -9.332 -9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.000 -8.357 -8.775 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.852 -9.265 -9.764 1.00 0.00 H new ATOM 352 N THR A 25 11.546 -4.910 -4.175 1.00 0.00 N ATOM 353 CA THR A 25 12.823 -4.757 -4.864 1.00 0.00 C ATOM 354 C THR A 25 13.337 -6.102 -5.364 1.00 0.00 C ATOM 355 O THR A 25 13.936 -6.190 -6.435 1.00 0.00 O ATOM 356 CB THR A 25 13.855 -4.117 -3.933 1.00 0.00 C ATOM 357 OG1 THR A 25 13.216 -3.378 -2.908 1.00 0.00 O ATOM 358 CG2 THR A 25 14.807 -3.183 -4.648 1.00 0.00 C ATOM 0 H THR A 25 11.600 -5.425 -3.296 1.00 0.00 H new ATOM 0 HA THR A 25 12.667 -4.106 -5.725 1.00 0.00 H new ATOM 0 HB THR A 25 14.428 -4.948 -3.521 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.534 -2.451 -2.926 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.512 -2.763 -3.931 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.353 -3.735 -5.413 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.243 -2.377 -5.116 1.00 0.00 H new ATOM 366 N SER A 26 13.097 -7.148 -4.580 1.00 0.00 N ATOM 367 CA SER A 26 13.534 -8.492 -4.942 1.00 0.00 C ATOM 368 C SER A 26 13.104 -9.506 -3.888 1.00 0.00 C ATOM 369 O SER A 26 12.702 -10.623 -4.213 1.00 0.00 O ATOM 370 CB SER A 26 15.054 -8.530 -5.112 1.00 0.00 C ATOM 371 OG SER A 26 15.699 -7.759 -4.113 1.00 0.00 O ATOM 0 H SER A 26 12.602 -7.091 -3.690 1.00 0.00 H new ATOM 0 HA SER A 26 13.063 -8.756 -5.889 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.403 -9.561 -5.061 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.322 -8.151 -6.098 1.00 0.00 H new ATOM 0 HG SER A 26 16.669 -7.801 -4.243 1.00 0.00 H new ATOM 377 N VAL A 27 13.192 -9.107 -2.624 1.00 0.00 N ATOM 378 CA VAL A 27 12.813 -9.979 -1.519 1.00 0.00 C ATOM 379 C VAL A 27 12.383 -9.164 -0.301 1.00 0.00 C ATOM 380 O VAL A 27 12.785 -9.450 0.827 1.00 0.00 O ATOM 381 CB VAL A 27 13.970 -10.919 -1.123 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.165 -10.121 -0.624 1.00 0.00 C ATOM 383 CG2 VAL A 27 13.511 -11.921 -0.075 1.00 0.00 C ATOM 0 H VAL A 27 13.523 -8.185 -2.339 1.00 0.00 H new ATOM 0 HA VAL A 27 11.972 -10.582 -1.861 1.00 0.00 H new ATOM 0 HB VAL A 27 14.280 -11.473 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.970 -10.804 -0.350 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.510 -9.451 -1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.873 -9.536 0.248 1.00 0.00 H new ATOM 0 HG21 VAL A 27 14.341 -12.575 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.170 -11.388 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.693 -12.519 -0.477 1.00 0.00 H new ATOM 393 N SER A 28 11.562 -8.146 -0.539 1.00 0.00 N ATOM 394 CA SER A 28 11.076 -7.289 0.536 1.00 0.00 C ATOM 395 C SER A 28 9.622 -6.892 0.301 1.00 0.00 C ATOM 396 O SER A 28 9.205 -5.788 0.651 1.00 0.00 O ATOM 397 CB SER A 28 11.947 -6.036 0.651 1.00 0.00 C ATOM 398 OG SER A 28 12.117 -5.655 2.005 1.00 0.00 O ATOM 0 H SER A 28 11.220 -7.895 -1.466 1.00 0.00 H new ATOM 0 HA SER A 28 11.134 -7.850 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.920 -6.223 0.198 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.488 -5.218 0.095 1.00 0.00 H new ATOM 0 HG SER A 28 11.303 -5.212 2.325 1.00 0.00 H new ATOM 404 N SER A 29 8.856 -7.799 -0.295 1.00 0.00 N ATOM 405 CA SER A 29 7.448 -7.544 -0.578 1.00 0.00 C ATOM 406 C SER A 29 6.648 -7.419 0.714 1.00 0.00 C ATOM 407 O SER A 29 6.065 -8.392 1.192 1.00 0.00 O ATOM 408 CB SER A 29 6.869 -8.665 -1.444 1.00 0.00 C ATOM 409 OG SER A 29 7.685 -8.908 -2.577 1.00 0.00 O ATOM 0 H SER A 29 9.186 -8.717 -0.592 1.00 0.00 H new ATOM 0 HA SER A 29 7.377 -6.602 -1.121 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.781 -9.577 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.863 -8.396 -1.767 1.00 0.00 H new ATOM 0 HG SER A 29 7.294 -9.630 -3.113 1.00 0.00 H new ATOM 415 N HIS A 30 6.626 -6.215 1.276 1.00 0.00 N ATOM 416 CA HIS A 30 5.897 -5.963 2.514 1.00 0.00 C ATOM 417 C HIS A 30 4.411 -6.261 2.341 1.00 0.00 C ATOM 418 O HIS A 30 3.746 -6.710 3.274 1.00 0.00 O ATOM 419 CB HIS A 30 6.089 -4.511 2.956 1.00 0.00 C ATOM 420 CG HIS A 30 7.509 -4.169 3.285 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.893 -2.939 3.778 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.643 -4.904 3.190 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.201 -2.933 3.970 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.678 -4.113 3.622 1.00 0.00 N ATOM 0 H HIS A 30 7.104 -5.399 0.894 1.00 0.00 H new ATOM 0 HA HIS A 30 6.295 -6.626 3.282 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.739 -3.849 2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.466 -4.320 3.830 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.266 -2.157 3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.719 -5.923 2.840 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.780 -2.103 4.347 1.00 0.00 H new ATOM 433 N TYR A 31 3.899 -6.008 1.140 1.00 0.00 N ATOM 434 CA TYR A 31 2.492 -6.249 0.838 1.00 0.00 C ATOM 435 C TYR A 31 1.589 -5.375 1.704 1.00 0.00 C ATOM 436 O TYR A 31 1.813 -5.231 2.905 1.00 0.00 O ATOM 437 CB TYR A 31 2.145 -7.725 1.046 1.00 0.00 C ATOM 438 CG TYR A 31 2.577 -8.615 -0.097 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.188 -8.339 -1.402 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.373 -9.731 0.128 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.580 -9.151 -2.450 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.770 -10.547 -0.914 1.00 0.00 C ATOM 443 CZ TYR A 31 3.371 -10.252 -2.201 1.00 0.00 C ATOM 444 OH TYR A 31 3.764 -11.062 -3.242 1.00 0.00 O ATOM 0 H TYR A 31 4.439 -5.635 0.359 1.00 0.00 H new ATOM 0 HA TYR A 31 2.324 -5.989 -0.207 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.615 -8.074 1.965 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.068 -7.821 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.569 -7.476 -1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.687 -9.965 1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.268 -8.924 -3.459 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.389 -11.411 -0.722 1.00 0.00 H new ATOM 0 HH TYR A 31 4.318 -11.793 -2.897 1.00 0.00 H new ATOM 454 N CYS A 32 0.568 -4.792 1.084 1.00 0.00 N ATOM 455 CA CYS A 32 -0.369 -3.932 1.797 1.00 0.00 C ATOM 456 C CYS A 32 -1.371 -4.761 2.593 1.00 0.00 C ATOM 457 O CYS A 32 -1.420 -5.985 2.467 1.00 0.00 O ATOM 458 CB CYS A 32 -1.109 -3.022 0.815 1.00 0.00 C ATOM 459 SG CYS A 32 -1.551 -1.393 1.499 1.00 0.00 S ATOM 0 H CYS A 32 0.369 -4.900 0.089 1.00 0.00 H new ATOM 0 HA CYS A 32 0.201 -3.316 2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.487 -2.877 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.018 -3.525 0.485 1.00 0.00 H new ATOM 464 N THR A 33 -2.169 -4.087 3.414 1.00 0.00 N ATOM 465 CA THR A 33 -3.171 -4.760 4.233 1.00 0.00 C ATOM 466 C THR A 33 -4.588 -4.380 3.801 1.00 0.00 C ATOM 467 O THR A 33 -5.558 -4.691 4.492 1.00 0.00 O ATOM 468 CB THR A 33 -2.966 -4.408 5.707 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.075 -4.827 6.483 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.772 -2.926 5.944 1.00 0.00 C ATOM 0 H THR A 33 -2.141 -3.074 3.530 1.00 0.00 H new ATOM 0 HA THR A 33 -3.050 -5.835 4.096 1.00 0.00 H new ATOM 0 HB THR A 33 -2.057 -4.930 6.006 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.735 -5.261 5.903 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.632 -2.743 7.009 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.893 -2.582 5.398 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.651 -2.384 5.595 1.00 0.00 H new ATOM 478 N GLY A 34 -4.703 -3.707 2.658 1.00 0.00 N ATOM 479 CA GLY A 34 -6.007 -3.302 2.164 1.00 0.00 C ATOM 480 C GLY A 34 -6.789 -2.485 3.175 1.00 0.00 C ATOM 481 O GLY A 34 -8.019 -2.451 3.136 1.00 0.00 O ATOM 0 H GLY A 34 -3.917 -3.436 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.880 -2.719 1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.582 -4.189 1.898 1.00 0.00 H new ATOM 485 N ARG A 35 -6.075 -1.824 4.081 1.00 0.00 N ATOM 486 CA ARG A 35 -6.712 -1.003 5.105 1.00 0.00 C ATOM 487 C ARG A 35 -6.460 0.477 4.846 1.00 0.00 C ATOM 488 O ARG A 35 -7.378 1.228 4.515 1.00 0.00 O ATOM 489 CB ARG A 35 -6.193 -1.386 6.492 1.00 0.00 C ATOM 490 CG ARG A 35 -6.998 -2.490 7.159 1.00 0.00 C ATOM 491 CD ARG A 35 -6.997 -2.343 8.672 1.00 0.00 C ATOM 492 NE ARG A 35 -7.000 -3.639 9.347 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.087 -4.391 9.503 1.00 0.00 C ATOM 494 NH1 ARG A 35 -9.259 -3.981 9.033 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.002 -5.557 10.129 1.00 0.00 N ATOM 0 H ARG A 35 -5.056 -1.841 4.127 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.786 -1.184 5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.154 -1.706 6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.203 -0.503 7.131 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.024 -2.467 6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.583 -3.460 6.886 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.119 -1.775 8.981 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.872 -1.771 8.981 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.117 -3.988 9.721 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.330 -3.086 8.550 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.089 -4.561 9.155 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.104 -5.877 10.491 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.835 -6.133 10.249 1.00 0.00 H new ATOM 509 N SER A 36 -5.209 0.884 4.998 1.00 0.00 N ATOM 510 CA SER A 36 -4.822 2.273 4.780 1.00 0.00 C ATOM 511 C SER A 36 -3.983 2.408 3.513 1.00 0.00 C ATOM 512 O SER A 36 -3.600 1.410 2.903 1.00 0.00 O ATOM 513 CB SER A 36 -4.038 2.801 5.983 1.00 0.00 C ATOM 514 OG SER A 36 -4.018 4.218 5.997 1.00 0.00 O ATOM 0 H SER A 36 -4.441 0.271 5.272 1.00 0.00 H new ATOM 0 HA SER A 36 -5.730 2.864 4.660 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.488 2.431 6.905 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.017 2.420 5.951 1.00 0.00 H new ATOM 0 HG SER A 36 -3.512 4.530 6.776 1.00 0.00 H new ATOM 520 N CYS A 37 -3.700 3.646 3.124 1.00 0.00 N ATOM 521 CA CYS A 37 -2.905 3.906 1.931 1.00 0.00 C ATOM 522 C CYS A 37 -1.494 4.359 2.300 1.00 0.00 C ATOM 523 O CYS A 37 -0.787 4.948 1.483 1.00 0.00 O ATOM 524 CB CYS A 37 -3.585 4.964 1.060 1.00 0.00 C ATOM 525 SG CYS A 37 -5.074 4.362 0.198 1.00 0.00 S ATOM 0 H CYS A 37 -4.009 4.484 3.617 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.829 2.976 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.857 5.815 1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.871 5.327 0.321 1.00 0.00 H new ATOM 530 N GLU A 38 -1.090 4.075 3.536 1.00 0.00 N ATOM 531 CA GLU A 38 0.237 4.447 4.012 1.00 0.00 C ATOM 532 C GLU A 38 1.083 3.206 4.272 1.00 0.00 C ATOM 533 O GLU A 38 1.175 2.731 5.404 1.00 0.00 O ATOM 534 CB GLU A 38 0.128 5.283 5.288 1.00 0.00 C ATOM 535 CG GLU A 38 1.328 6.185 5.529 1.00 0.00 C ATOM 536 CD GLU A 38 2.622 5.408 5.666 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.051 5.166 6.814 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.208 5.042 4.625 1.00 0.00 O ATOM 0 H GLU A 38 -1.664 3.588 4.225 1.00 0.00 H new ATOM 0 HA GLU A 38 0.723 5.042 3.239 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.772 5.896 5.235 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.009 4.615 6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.418 6.892 4.704 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.162 6.770 6.433 1.00 0.00 H new ATOM 545 N CYS A 39 1.699 2.684 3.215 1.00 0.00 N ATOM 546 CA CYS A 39 2.538 1.493 3.321 1.00 0.00 C ATOM 547 C CYS A 39 3.534 1.618 4.476 1.00 0.00 C ATOM 548 O CYS A 39 4.517 2.352 4.378 1.00 0.00 O ATOM 549 CB CYS A 39 3.292 1.263 2.010 1.00 0.00 C ATOM 550 SG CYS A 39 3.678 -0.486 1.670 1.00 0.00 S ATOM 0 H CYS A 39 1.633 3.068 2.272 1.00 0.00 H new ATOM 0 HA CYS A 39 1.888 0.641 3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.697 1.659 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.222 1.831 2.034 1.00 0.00 H new ATOM 555 N PRO A 40 3.293 0.900 5.589 1.00 0.00 N ATOM 556 CA PRO A 40 4.178 0.940 6.758 1.00 0.00 C ATOM 557 C PRO A 40 5.518 0.264 6.492 1.00 0.00 C ATOM 558 O PRO A 40 5.751 -0.272 5.408 1.00 0.00 O ATOM 559 CB PRO A 40 3.394 0.172 7.824 1.00 0.00 C ATOM 560 CG PRO A 40 2.504 -0.741 7.056 1.00 0.00 C ATOM 561 CD PRO A 40 2.145 -0.003 5.796 1.00 0.00 C ATOM 0 HA PRO A 40 4.426 1.961 7.046 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.061 -0.386 8.481 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.817 0.848 8.455 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.010 -1.679 6.828 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.612 -0.991 7.630 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.013 -0.684 4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.213 0.551 5.907 1.00 0.00 H new ATOM 569 N SER A 41 6.397 0.293 7.488 1.00 0.00 N ATOM 570 CA SER A 41 7.715 -0.317 7.363 1.00 0.00 C ATOM 571 C SER A 41 7.711 -1.741 7.913 1.00 0.00 C ATOM 572 O SER A 41 8.612 -2.134 8.654 1.00 0.00 O ATOM 573 CB SER A 41 8.761 0.525 8.096 1.00 0.00 C ATOM 574 OG SER A 41 8.580 1.906 7.835 1.00 0.00 O ATOM 0 H SER A 41 6.220 0.733 8.391 1.00 0.00 H new ATOM 0 HA SER A 41 7.970 -0.358 6.304 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.692 0.343 9.168 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.760 0.221 7.784 1.00 0.00 H new ATOM 0 HG SER A 41 9.260 2.422 8.317 1.00 0.00 H new ATOM 580 N TYR A 42 6.690 -2.508 7.546 1.00 0.00 N ATOM 581 CA TYR A 42 6.568 -3.888 8.002 1.00 0.00 C ATOM 582 C TYR A 42 7.391 -4.827 7.124 1.00 0.00 C ATOM 583 O TYR A 42 7.756 -4.479 6.001 1.00 0.00 O ATOM 584 CB TYR A 42 5.101 -4.321 7.997 1.00 0.00 C ATOM 585 CG TYR A 42 4.359 -3.966 9.266 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.477 -2.703 9.832 1.00 0.00 C ATOM 587 CD2 TYR A 42 3.541 -4.894 9.897 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.801 -2.375 10.992 1.00 0.00 C ATOM 589 CE2 TYR A 42 2.861 -4.573 11.057 1.00 0.00 C ATOM 590 CZ TYR A 42 2.994 -3.313 11.600 1.00 0.00 C ATOM 591 OH TYR A 42 2.319 -2.990 12.754 1.00 0.00 O ATOM 0 H TYR A 42 5.935 -2.198 6.934 1.00 0.00 H new ATOM 0 HA TYR A 42 6.952 -3.943 9.021 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.597 -3.856 7.150 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.050 -5.399 7.846 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.107 -1.965 9.358 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.434 -5.882 9.475 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.904 -1.389 11.420 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.228 -5.306 11.536 1.00 0.00 H new ATOM 0 HH TYR A 42 1.794 -3.762 13.053 1.00 0.00 H new ATOM 601 N PRO A 43 7.695 -6.036 7.626 1.00 0.00 N ATOM 602 CA PRO A 43 8.478 -7.027 6.881 1.00 0.00 C ATOM 603 C PRO A 43 7.706 -7.606 5.700 1.00 0.00 C ATOM 604 O PRO A 43 6.541 -7.272 5.484 1.00 0.00 O ATOM 605 CB PRO A 43 8.760 -8.114 7.920 1.00 0.00 C ATOM 606 CG PRO A 43 7.648 -7.994 8.904 1.00 0.00 C ATOM 607 CD PRO A 43 7.299 -6.532 8.958 1.00 0.00 C ATOM 0 HA PRO A 43 9.378 -6.591 6.447 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.779 -9.103 7.463 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.729 -7.964 8.397 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.788 -8.589 8.596 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.954 -8.359 9.885 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.236 -6.379 9.144 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.839 -6.019 9.754 1.00 0.00 H new ATOM 615 N GLY A 44 8.363 -8.475 4.939 1.00 0.00 N ATOM 616 CA GLY A 44 7.722 -9.087 3.790 1.00 0.00 C ATOM 617 C GLY A 44 8.625 -10.077 3.081 1.00 0.00 C ATOM 618 O GLY A 44 8.110 -11.102 2.588 1.00 0.00 O ATOM 619 OXT GLY A 44 9.847 -9.827 3.018 1.00 0.00 O ATOM 0 H GLY A 44 9.328 -8.766 5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.813 -9.595 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.420 -8.309 3.089 1.00 0.00 H new