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 25 THR OG1 : rot -47:sc= 1.29 USER MOD Set 1.2: A 28 SER OG : rot -101:sc= 1.22 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 6 THR OG1 : rot 23:sc= 0.278 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -128:sc= -0.75 (180deg=-2.56!) USER MOD Single : A 20 THR OG1 : rot 101:sc= -0.0731 USER MOD Single : A 21 THR OG1 : rot 140:sc= 0.153 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 48:sc=0.000703 USER MOD Single : A 30 HIS : no HD1:sc= -3.41! K(o=-3.4!,f=-1.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -12:sc= 0.721 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 -9.675 11.288 -0.817 1.00 0.00 N ATOM 43 CA CYS A 4 -8.896 10.356 -1.624 1.00 0.00 C ATOM 44 C CYS A 4 -7.505 10.154 -1.031 1.00 0.00 C ATOM 45 O CYS A 4 -6.672 11.060 -1.053 1.00 0.00 O ATOM 46 CB CYS A 4 -8.780 10.867 -3.061 1.00 0.00 C ATOM 47 SG CYS A 4 -10.334 10.782 -4.010 1.00 0.00 S ATOM 0 HA CYS A 4 -9.413 9.397 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.436 11.901 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.017 10.287 -3.581 1.00 0.00 H new ATOM 52 N THR A 5 -7.261 8.959 -0.502 1.00 0.00 N ATOM 53 CA THR A 5 -5.970 8.637 0.096 1.00 0.00 C ATOM 54 C THR A 5 -4.863 8.672 -0.953 1.00 0.00 C ATOM 55 O THR A 5 -5.092 8.360 -2.121 1.00 0.00 O ATOM 56 CB THR A 5 -6.021 7.259 0.762 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.358 6.808 0.886 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.402 7.240 2.143 1.00 0.00 C ATOM 0 H THR A 5 -7.940 8.198 -0.475 1.00 0.00 H new ATOM 0 HA THR A 5 -5.750 9.388 0.855 1.00 0.00 H new ATOM 0 HB THR A 5 -5.443 6.603 0.111 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.367 5.926 1.312 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.471 6.235 2.559 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.355 7.534 2.076 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.934 7.937 2.790 1.00 0.00 H new ATOM 66 N THR A 6 -3.662 9.057 -0.529 1.00 0.00 N ATOM 67 CA THR A 6 -2.521 9.135 -1.436 1.00 0.00 C ATOM 68 C THR A 6 -1.339 8.334 -0.899 1.00 0.00 C ATOM 69 O THR A 6 -0.936 8.499 0.253 1.00 0.00 O ATOM 70 CB THR A 6 -2.111 10.593 -1.646 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.668 11.169 -0.430 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.230 11.458 -2.184 1.00 0.00 C ATOM 0 H THR A 6 -3.454 9.319 0.435 1.00 0.00 H new ATOM 0 HA THR A 6 -2.820 8.706 -2.392 1.00 0.00 H new ATOM 0 HB THR A 6 -1.310 10.565 -2.384 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.375 10.460 0.180 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.872 12.480 -2.310 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.560 11.068 -3.147 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.065 11.450 -1.484 1.00 0.00 H new ATOM 80 N GLY A 7 -0.787 7.468 -1.742 1.00 0.00 N ATOM 81 CA GLY A 7 0.345 6.654 -1.337 1.00 0.00 C ATOM 82 C GLY A 7 0.488 5.398 -2.177 1.00 0.00 C ATOM 83 O GLY A 7 -0.132 5.282 -3.234 1.00 0.00 O ATOM 0 H GLY A 7 -1.103 7.315 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.258 7.244 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.232 6.376 -0.289 1.00 0.00 H new ATOM 87 N PRO A 8 1.311 4.433 -1.732 1.00 0.00 N ATOM 88 CA PRO A 8 1.532 3.182 -2.461 1.00 0.00 C ATOM 89 C PRO A 8 0.399 2.177 -2.269 1.00 0.00 C ATOM 90 O PRO A 8 -0.058 1.554 -3.227 1.00 0.00 O ATOM 91 CB PRO A 8 2.825 2.653 -1.847 1.00 0.00 C ATOM 92 CG PRO A 8 2.812 3.162 -0.446 1.00 0.00 C ATOM 93 CD PRO A 8 2.099 4.490 -0.484 1.00 0.00 C ATOM 0 HA PRO A 8 1.580 3.340 -3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.859 1.564 -1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.698 3.012 -2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.299 2.464 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.827 3.276 -0.065 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.458 4.625 0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.803 5.322 -0.494 1.00 0.00 H new ATOM 101 N CYS A 9 -0.046 2.018 -1.026 1.00 0.00 N ATOM 102 CA CYS A 9 -1.120 1.081 -0.714 1.00 0.00 C ATOM 103 C CYS A 9 -2.416 1.478 -1.416 1.00 0.00 C ATOM 104 O CYS A 9 -3.207 0.621 -1.810 1.00 0.00 O ATOM 105 CB CYS A 9 -1.342 1.009 0.798 1.00 0.00 C ATOM 106 SG CYS A 9 -0.845 -0.576 1.547 1.00 0.00 S ATOM 0 H CYS A 9 0.320 2.525 -0.220 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.823 0.097 -1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.785 1.815 1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.397 1.183 1.008 1.00 0.00 H new ATOM 111 N CYS A 10 -2.626 2.780 -1.572 1.00 0.00 N ATOM 112 CA CYS A 10 -3.826 3.285 -2.231 1.00 0.00 C ATOM 113 C CYS A 10 -3.515 3.722 -3.657 1.00 0.00 C ATOM 114 O CYS A 10 -2.431 4.234 -3.938 1.00 0.00 O ATOM 115 CB CYS A 10 -4.424 4.448 -1.437 1.00 0.00 C ATOM 116 SG CYS A 10 -3.339 5.906 -1.309 1.00 0.00 S ATOM 0 H CYS A 10 -1.983 3.504 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.558 2.478 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.362 4.748 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.666 4.100 -0.433 1.00 0.00 H new ATOM 121 N ARG A 11 -4.471 3.513 -4.558 1.00 0.00 N ATOM 122 CA ARG A 11 -4.292 3.881 -5.957 1.00 0.00 C ATOM 123 C ARG A 11 -4.330 5.397 -6.128 1.00 0.00 C ATOM 124 O ARG A 11 -3.289 6.048 -6.203 1.00 0.00 O ATOM 125 CB ARG A 11 -5.369 3.222 -6.823 1.00 0.00 C ATOM 126 CG ARG A 11 -4.897 1.957 -7.521 1.00 0.00 C ATOM 127 CD ARG A 11 -4.496 2.232 -8.961 1.00 0.00 C ATOM 128 NE ARG A 11 -3.059 2.463 -9.095 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.484 2.933 -10.199 1.00 0.00 C ATOM 130 NH1 ARG A 11 -3.217 3.223 -11.267 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.170 3.114 -10.236 1.00 0.00 N ATOM 0 H ARG A 11 -5.375 3.092 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.314 3.524 -6.281 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.230 2.983 -6.199 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.708 3.936 -7.573 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.049 1.536 -6.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.691 1.210 -7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.787 1.388 -9.586 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.039 3.103 -9.328 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.462 2.252 -8.295 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.227 3.086 -11.245 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.770 3.583 -12.110 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.602 2.893 -9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.728 3.474 -11.082 1.00 0.00 H new ATOM 145 N GLN A 12 -5.535 5.952 -6.191 1.00 0.00 N ATOM 146 CA GLN A 12 -5.704 7.390 -6.355 1.00 0.00 C ATOM 147 C GLN A 12 -6.861 7.918 -5.509 1.00 0.00 C ATOM 148 O GLN A 12 -7.257 9.076 -5.646 1.00 0.00 O ATOM 149 CB GLN A 12 -5.948 7.724 -7.825 1.00 0.00 C ATOM 150 CG GLN A 12 -5.424 9.091 -8.235 1.00 0.00 C ATOM 151 CD GLN A 12 -4.111 9.010 -8.988 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.091 8.897 -10.214 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.005 9.067 -8.256 1.00 0.00 N ATOM 0 H GLN A 12 -6.408 5.428 -6.131 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.788 7.873 -6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.475 6.962 -8.445 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.018 7.679 -8.026 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.166 9.588 -8.859 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.291 9.707 -7.346 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.069 9.161 -7.242 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.092 9.017 -8.707 1.00 0.00 H new ATOM 162 N CYS A 13 -7.404 7.072 -4.637 1.00 0.00 N ATOM 163 CA CYS A 13 -8.515 7.477 -3.783 1.00 0.00 C ATOM 164 C CYS A 13 -8.920 6.372 -2.807 1.00 0.00 C ATOM 165 O CYS A 13 -9.423 6.658 -1.720 1.00 0.00 O ATOM 166 CB CYS A 13 -9.720 7.877 -4.636 1.00 0.00 C ATOM 167 SG CYS A 13 -10.962 8.870 -3.746 1.00 0.00 S ATOM 0 H CYS A 13 -7.095 6.109 -4.504 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.178 8.333 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.369 8.442 -5.500 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.197 6.975 -5.018 1.00 0.00 H new ATOM 172 N LYS A 14 -8.714 5.113 -3.190 1.00 0.00 N ATOM 173 CA LYS A 14 -9.080 3.997 -2.328 1.00 0.00 C ATOM 174 C LYS A 14 -7.922 3.021 -2.170 1.00 0.00 C ATOM 175 O LYS A 14 -7.160 2.786 -3.107 1.00 0.00 O ATOM 176 CB LYS A 14 -10.300 3.268 -2.894 1.00 0.00 C ATOM 177 CG LYS A 14 -11.240 2.735 -1.826 1.00 0.00 C ATOM 178 CD LYS A 14 -12.522 2.189 -2.433 1.00 0.00 C ATOM 179 CE LYS A 14 -13.556 1.875 -1.364 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.446 3.037 -1.093 1.00 0.00 N ATOM 0 H LYS A 14 -8.300 4.844 -4.083 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.325 4.400 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.850 3.949 -3.544 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.961 2.439 -3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.741 1.949 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.480 3.531 -1.121 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.932 2.916 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.300 1.286 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.158 1.023 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.050 1.583 -0.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.136 2.782 -0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.875 3.843 -0.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.949 3.300 -1.965 1.00 0.00 H new ATOM 194 N LEU A 15 -7.802 2.448 -0.977 1.00 0.00 N ATOM 195 CA LEU A 15 -6.744 1.489 -0.692 1.00 0.00 C ATOM 196 C LEU A 15 -6.795 0.328 -1.678 1.00 0.00 C ATOM 197 O LEU A 15 -7.825 -0.332 -1.819 1.00 0.00 O ATOM 198 CB LEU A 15 -6.874 0.966 0.739 1.00 0.00 C ATOM 199 CG LEU A 15 -8.297 0.595 1.164 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.297 -0.703 1.959 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.924 1.722 1.975 1.00 0.00 C ATOM 0 H LEU A 15 -8.426 2.632 -0.192 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.784 1.995 -0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.237 0.088 0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.492 1.724 1.423 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.896 0.445 0.266 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.317 -0.950 2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.892 -1.506 1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.682 -0.583 2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.935 1.440 2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.325 1.905 2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.961 2.628 1.371 1.00 0.00 H new ATOM 213 N LYS A 16 -5.683 0.085 -2.361 1.00 0.00 N ATOM 214 CA LYS A 16 -5.609 -0.994 -3.335 1.00 0.00 C ATOM 215 C LYS A 16 -5.942 -2.334 -2.682 1.00 0.00 C ATOM 216 O LYS A 16 -5.807 -2.490 -1.468 1.00 0.00 O ATOM 217 CB LYS A 16 -4.214 -1.050 -3.960 1.00 0.00 C ATOM 218 CG LYS A 16 -3.876 0.167 -4.806 1.00 0.00 C ATOM 219 CD LYS A 16 -2.426 0.591 -4.622 1.00 0.00 C ATOM 220 CE LYS A 16 -1.775 0.948 -5.948 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.990 -0.107 -6.977 1.00 0.00 N ATOM 0 H LYS A 16 -4.821 0.621 -2.258 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.341 -0.798 -4.118 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.473 -1.147 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.138 -1.944 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.060 -0.057 -5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.534 0.993 -4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.379 1.448 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.868 -0.216 -4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.181 1.894 -6.308 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.705 1.096 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.076 -0.379 -7.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.431 -0.939 -6.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.614 0.259 -7.724 1.00 0.00 H new ATOM 235 N PRO A 17 -6.380 -3.324 -3.478 1.00 0.00 N ATOM 236 CA PRO A 17 -6.728 -4.652 -2.965 1.00 0.00 C ATOM 237 C PRO A 17 -5.580 -5.284 -2.184 1.00 0.00 C ATOM 238 O PRO A 17 -4.414 -5.145 -2.552 1.00 0.00 O ATOM 239 CB PRO A 17 -7.033 -5.470 -4.229 1.00 0.00 C ATOM 240 CG PRO A 17 -6.488 -4.669 -5.364 1.00 0.00 C ATOM 241 CD PRO A 17 -6.569 -3.234 -4.933 1.00 0.00 C ATOM 0 HA PRO A 17 -7.564 -4.609 -2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.565 -6.453 -4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.105 -5.632 -4.342 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.459 -4.953 -5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.066 -4.837 -6.273 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.798 -2.625 -5.405 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.529 -2.787 -5.190 1.00 0.00 H new ATOM 249 N ALA A 18 -5.919 -5.979 -1.100 1.00 0.00 N ATOM 250 CA ALA A 18 -4.917 -6.634 -0.263 1.00 0.00 C ATOM 251 C ALA A 18 -3.969 -7.487 -1.101 1.00 0.00 C ATOM 252 O ALA A 18 -4.374 -8.490 -1.688 1.00 0.00 O ATOM 253 CB ALA A 18 -5.595 -7.485 0.799 1.00 0.00 C ATOM 0 H ALA A 18 -6.880 -6.103 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.327 -5.859 0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.838 -7.968 1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.224 -6.852 1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.210 -8.246 0.318 1.00 0.00 H new ATOM 259 N GLY A 19 -2.705 -7.079 -1.153 1.00 0.00 N ATOM 260 CA GLY A 19 -1.719 -7.815 -1.923 1.00 0.00 C ATOM 261 C GLY A 19 -0.781 -6.905 -2.695 1.00 0.00 C ATOM 262 O GLY A 19 0.245 -7.354 -3.207 1.00 0.00 O ATOM 0 H GLY A 19 -2.346 -6.252 -0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.136 -8.445 -1.251 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.230 -8.479 -2.620 1.00 0.00 H new ATOM 266 N THR A 20 -1.131 -5.624 -2.781 1.00 0.00 N ATOM 267 CA THR A 20 -0.311 -4.654 -3.495 1.00 0.00 C ATOM 268 C THR A 20 0.977 -4.372 -2.731 1.00 0.00 C ATOM 269 O THR A 20 0.947 -3.871 -1.607 1.00 0.00 O ATOM 270 CB THR A 20 -1.088 -3.354 -3.706 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.459 -3.622 -3.940 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.576 -2.533 -4.869 1.00 0.00 C ATOM 0 H THR A 20 -1.977 -5.235 -2.365 1.00 0.00 H new ATOM 0 HA THR A 20 -0.054 -5.075 -4.467 1.00 0.00 H new ATOM 0 HB THR A 20 -0.948 -2.782 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.968 -3.465 -3.118 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.171 -1.625 -4.963 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.467 -2.267 -4.696 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.654 -3.115 -5.787 1.00 0.00 H new ATOM 280 N THR A 21 2.107 -4.700 -3.345 1.00 0.00 N ATOM 281 CA THR A 21 3.405 -4.485 -2.718 1.00 0.00 C ATOM 282 C THR A 21 3.745 -3.001 -2.656 1.00 0.00 C ATOM 283 O THR A 21 3.347 -2.224 -3.523 1.00 0.00 O ATOM 284 CB THR A 21 4.496 -5.244 -3.476 1.00 0.00 C ATOM 285 OG1 THR A 21 3.967 -5.873 -4.630 1.00 0.00 O ATOM 286 CG2 THR A 21 5.164 -6.310 -2.637 1.00 0.00 C ATOM 0 H THR A 21 2.151 -5.115 -4.276 1.00 0.00 H new ATOM 0 HA THR A 21 3.352 -4.866 -1.698 1.00 0.00 H new ATOM 0 HB THR A 21 5.238 -4.493 -3.747 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.603 -5.785 -5.371 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.928 -6.813 -3.229 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.626 -5.849 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.420 -7.037 -2.312 1.00 0.00 H new ATOM 294 N CYS A 22 4.484 -2.615 -1.621 1.00 0.00 N ATOM 295 CA CYS A 22 4.880 -1.225 -1.441 1.00 0.00 C ATOM 296 C CYS A 22 6.128 -0.903 -2.257 1.00 0.00 C ATOM 297 O CYS A 22 6.309 0.225 -2.715 1.00 0.00 O ATOM 298 CB CYS A 22 5.134 -0.933 0.040 1.00 0.00 C ATOM 299 SG CYS A 22 4.481 0.671 0.605 1.00 0.00 S ATOM 0 H CYS A 22 4.820 -3.247 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 22 4.065 -0.593 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.686 -1.727 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.208 -0.962 0.226 1.00 0.00 H new ATOM 304 N TRP A 23 6.985 -1.903 -2.437 1.00 0.00 N ATOM 305 CA TRP A 23 8.216 -1.727 -3.199 1.00 0.00 C ATOM 306 C TRP A 23 8.502 -2.951 -4.060 1.00 0.00 C ATOM 307 O TRP A 23 8.464 -2.884 -5.288 1.00 0.00 O ATOM 308 CB TRP A 23 9.392 -1.465 -2.256 1.00 0.00 C ATOM 309 CG TRP A 23 10.447 -0.584 -2.853 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.265 0.398 -3.784 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.848 -0.606 -2.561 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.467 0.989 -4.088 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.455 0.390 -3.350 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.650 -1.370 -1.708 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.824 0.640 -3.311 1.00 0.00 C ATOM 316 CZ3 TRP A 23 14.009 -1.121 -1.670 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.584 -0.123 -2.467 1.00 0.00 C ATOM 0 H TRP A 23 6.850 -2.843 -2.066 1.00 0.00 H new ATOM 0 HA TRP A 23 8.088 -0.866 -3.855 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.019 -1.004 -1.341 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.841 -2.417 -1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.314 0.670 -4.218 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.602 1.749 -4.754 1.00 0.00 H new ATOM 0 HE3 TRP A 23 12.215 -2.141 -1.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.270 1.409 -3.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.638 -1.706 -1.015 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.649 0.048 -2.414 1.00 0.00 H new ATOM 328 N ARG A 24 8.788 -4.066 -3.403 1.00 0.00 N ATOM 329 CA ARG A 24 9.083 -5.313 -4.100 1.00 0.00 C ATOM 330 C ARG A 24 10.313 -5.162 -4.989 1.00 0.00 C ATOM 331 O ARG A 24 10.262 -4.508 -6.031 1.00 0.00 O ATOM 332 CB ARG A 24 7.882 -5.747 -4.941 1.00 0.00 C ATOM 333 CG ARG A 24 7.750 -7.255 -5.080 1.00 0.00 C ATOM 334 CD ARG A 24 6.685 -7.630 -6.098 1.00 0.00 C ATOM 335 NE ARG A 24 6.971 -8.909 -6.743 1.00 0.00 N ATOM 336 CZ ARG A 24 7.877 -9.068 -7.705 1.00 0.00 C ATOM 337 NH1 ARG A 24 8.586 -8.032 -8.136 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.074 -10.266 -8.239 1.00 0.00 N ATOM 0 H ARG A 24 8.822 -4.134 -2.386 1.00 0.00 H new ATOM 0 HA ARG A 24 9.290 -6.078 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.972 -5.351 -4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.965 -5.305 -5.934 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.708 -7.679 -5.381 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.499 -7.690 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.714 -7.682 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.617 -6.849 -6.855 1.00 0.00 H new ATOM 0 HE ARG A 24 6.446 -9.728 -6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.438 -7.108 -7.730 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.279 -8.160 -8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.531 -11.065 -7.912 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.768 -10.388 -8.976 1.00 0.00 H new ATOM 352 N THR A 25 11.418 -5.771 -4.570 1.00 0.00 N ATOM 353 CA THR A 25 12.662 -5.704 -5.328 1.00 0.00 C ATOM 354 C THR A 25 13.494 -6.965 -5.117 1.00 0.00 C ATOM 355 O THR A 25 14.722 -6.906 -5.056 1.00 0.00 O ATOM 356 CB THR A 25 13.468 -4.471 -4.917 1.00 0.00 C ATOM 357 OG1 THR A 25 13.660 -4.442 -3.514 1.00 0.00 O ATOM 358 CG2 THR A 25 12.814 -3.167 -5.318 1.00 0.00 C ATOM 0 H THR A 25 11.477 -6.316 -3.710 1.00 0.00 H new ATOM 0 HA THR A 25 12.412 -5.628 -6.386 1.00 0.00 H new ATOM 0 HB THR A 25 14.418 -4.559 -5.444 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.808 -4.619 -3.063 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.438 -2.333 -4.996 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.698 -3.136 -6.401 1.00 0.00 H new ATOM 0 HG23 THR A 25 11.835 -3.091 -4.846 1.00 0.00 H new ATOM 366 N SER A 26 12.815 -8.105 -5.005 1.00 0.00 N ATOM 367 CA SER A 26 13.480 -9.392 -4.798 1.00 0.00 C ATOM 368 C SER A 26 13.910 -9.559 -3.346 1.00 0.00 C ATOM 369 O SER A 26 13.534 -10.525 -2.682 1.00 0.00 O ATOM 370 CB SER A 26 14.693 -9.533 -5.723 1.00 0.00 C ATOM 371 OG SER A 26 15.061 -10.893 -5.877 1.00 0.00 O ATOM 0 H SER A 26 11.798 -8.164 -5.054 1.00 0.00 H new ATOM 0 HA SER A 26 12.763 -10.177 -5.039 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.463 -9.103 -6.698 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.532 -8.970 -5.316 1.00 0.00 H new ATOM 0 HG SER A 26 15.836 -10.957 -6.473 1.00 0.00 H new ATOM 377 N VAL A 27 14.699 -8.611 -2.861 1.00 0.00 N ATOM 378 CA VAL A 27 15.185 -8.647 -1.487 1.00 0.00 C ATOM 379 C VAL A 27 14.148 -8.082 -0.522 1.00 0.00 C ATOM 380 O VAL A 27 14.070 -8.498 0.634 1.00 0.00 O ATOM 381 CB VAL A 27 16.496 -7.855 -1.334 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.092 -8.069 0.049 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.488 -8.249 -2.417 1.00 0.00 C ATOM 0 H VAL A 27 15.017 -7.805 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 27 15.371 -9.693 -1.245 1.00 0.00 H new ATOM 0 HB VAL A 27 16.273 -6.794 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 27 18.018 -7.501 0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.385 -7.731 0.806 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.301 -9.129 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.408 -7.679 -2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.708 -9.314 -2.339 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.060 -8.037 -3.397 1.00 0.00 H new ATOM 393 N SER A 28 13.353 -7.132 -1.005 1.00 0.00 N ATOM 394 CA SER A 28 12.320 -6.509 -0.184 1.00 0.00 C ATOM 395 C SER A 28 10.935 -6.750 -0.777 1.00 0.00 C ATOM 396 O SER A 28 10.801 -7.058 -1.961 1.00 0.00 O ATOM 397 CB SER A 28 12.578 -5.007 -0.056 1.00 0.00 C ATOM 398 OG SER A 28 12.481 -4.363 -1.315 1.00 0.00 O ATOM 0 H SER A 28 13.404 -6.777 -1.960 1.00 0.00 H new ATOM 0 HA SER A 28 12.356 -6.962 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.859 -4.569 0.636 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.569 -4.840 0.366 1.00 0.00 H new ATOM 0 HG SER A 28 13.380 -4.204 -1.671 1.00 0.00 H new ATOM 404 N SER A 29 9.909 -6.608 0.056 1.00 0.00 N ATOM 405 CA SER A 29 8.533 -6.810 -0.385 1.00 0.00 C ATOM 406 C SER A 29 7.552 -6.510 0.743 1.00 0.00 C ATOM 407 O SER A 29 7.568 -7.166 1.785 1.00 0.00 O ATOM 408 CB SER A 29 8.339 -8.245 -0.878 1.00 0.00 C ATOM 409 OG SER A 29 9.031 -9.166 -0.053 1.00 0.00 O ATOM 0 H SER A 29 10.004 -6.354 1.039 1.00 0.00 H new ATOM 0 HA SER A 29 8.336 -6.122 -1.207 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.277 -8.489 -0.889 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.696 -8.332 -1.904 1.00 0.00 H new ATOM 0 HG SER A 29 8.838 -8.971 0.888 1.00 0.00 H new ATOM 415 N HIS A 30 6.698 -5.514 0.529 1.00 0.00 N ATOM 416 CA HIS A 30 5.709 -5.127 1.528 1.00 0.00 C ATOM 417 C HIS A 30 4.304 -5.125 0.933 1.00 0.00 C ATOM 418 O HIS A 30 3.847 -4.115 0.398 1.00 0.00 O ATOM 419 CB HIS A 30 6.037 -3.743 2.091 1.00 0.00 C ATOM 420 CG HIS A 30 7.356 -3.682 2.798 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.503 -3.186 4.076 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.594 -4.060 2.398 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.773 -3.260 4.432 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.456 -3.787 3.432 1.00 0.00 N ATOM 0 H HIS A 30 6.671 -4.961 -0.327 1.00 0.00 H new ATOM 0 HA HIS A 30 5.741 -5.859 2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.037 -3.019 1.276 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.249 -3.445 2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.854 -4.495 1.444 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.183 -2.943 5.380 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.461 -3.963 3.428 1.00 0.00 H new ATOM 433 N TYR A 31 3.624 -6.262 1.031 1.00 0.00 N ATOM 434 CA TYR A 31 2.270 -6.391 0.503 1.00 0.00 C ATOM 435 C TYR A 31 1.293 -5.531 1.298 1.00 0.00 C ATOM 436 O TYR A 31 1.460 -5.337 2.502 1.00 0.00 O ATOM 437 CB TYR A 31 1.824 -7.854 0.538 1.00 0.00 C ATOM 438 CG TYR A 31 2.735 -8.784 -0.233 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.732 -8.796 -1.622 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.597 -9.649 0.429 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.563 -9.644 -2.330 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.431 -10.499 -0.271 1.00 0.00 C ATOM 443 CZ TYR A 31 4.410 -10.493 -1.650 1.00 0.00 C ATOM 444 OH TYR A 31 5.238 -11.339 -2.351 1.00 0.00 O ATOM 0 H TYR A 31 3.988 -7.107 1.471 1.00 0.00 H new ATOM 0 HA TYR A 31 2.275 -6.044 -0.530 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.774 -8.185 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.815 -7.927 0.131 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.070 -8.132 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.615 -9.657 1.509 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.549 -9.641 -3.410 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.096 -11.165 0.259 1.00 0.00 H new ATOM 0 HH TYR A 31 5.771 -11.870 -1.723 1.00 0.00 H new ATOM 454 N CYS A 32 0.274 -5.018 0.617 1.00 0.00 N ATOM 455 CA CYS A 32 -0.729 -4.180 1.260 1.00 0.00 C ATOM 456 C CYS A 32 -1.787 -5.032 1.950 1.00 0.00 C ATOM 457 O CYS A 32 -2.287 -6.002 1.380 1.00 0.00 O ATOM 458 CB CYS A 32 -1.390 -3.257 0.235 1.00 0.00 C ATOM 459 SG CYS A 32 -2.305 -1.863 0.970 1.00 0.00 S ATOM 0 H CYS A 32 0.122 -5.168 -0.380 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.228 -3.572 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.623 -2.863 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.074 -3.844 -0.378 1.00 0.00 H new ATOM 464 N THR A 33 -2.125 -4.663 3.180 1.00 0.00 N ATOM 465 CA THR A 33 -3.126 -5.392 3.951 1.00 0.00 C ATOM 466 C THR A 33 -4.532 -5.147 3.405 1.00 0.00 C ATOM 467 O THR A 33 -5.487 -5.806 3.815 1.00 0.00 O ATOM 468 CB THR A 33 -3.064 -4.977 5.421 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.165 -5.505 6.138 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.065 -3.476 5.616 1.00 0.00 C ATOM 0 H THR A 33 -1.720 -3.862 3.666 1.00 0.00 H new ATOM 0 HA THR A 33 -2.905 -6.456 3.865 1.00 0.00 H new ATOM 0 HB THR A 33 -2.122 -5.377 5.797 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.830 -5.851 5.507 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.020 -3.247 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.199 -3.043 5.115 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.977 -3.055 5.193 1.00 0.00 H new ATOM 478 N GLY A 34 -4.656 -4.195 2.482 1.00 0.00 N ATOM 479 CA GLY A 34 -5.952 -3.889 1.908 1.00 0.00 C ATOM 480 C GLY A 34 -6.900 -3.277 2.921 1.00 0.00 C ATOM 481 O GLY A 34 -8.100 -3.550 2.902 1.00 0.00 O ATOM 0 H GLY A 34 -3.884 -3.633 2.124 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.823 -3.201 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.393 -4.801 1.506 1.00 0.00 H new ATOM 485 N ARG A 35 -6.359 -2.447 3.808 1.00 0.00 N ATOM 486 CA ARG A 35 -7.164 -1.795 4.836 1.00 0.00 C ATOM 487 C ARG A 35 -7.120 -0.277 4.685 1.00 0.00 C ATOM 488 O ARG A 35 -8.124 0.406 4.891 1.00 0.00 O ATOM 489 CB ARG A 35 -6.672 -2.194 6.228 1.00 0.00 C ATOM 490 CG ARG A 35 -7.336 -3.449 6.771 1.00 0.00 C ATOM 491 CD ARG A 35 -7.517 -3.375 8.279 1.00 0.00 C ATOM 492 NE ARG A 35 -8.765 -3.998 8.712 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.963 -3.437 8.567 1.00 0.00 C ATOM 494 NH1 ARG A 35 -10.080 -2.243 8.000 1.00 0.00 N ATOM 495 NH2 ARG A 35 -11.048 -4.073 8.988 1.00 0.00 N ATOM 0 H ARG A 35 -5.367 -2.210 3.836 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.196 -2.123 4.714 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.594 -2.350 6.192 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.852 -1.370 6.918 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.306 -3.585 6.293 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.732 -4.320 6.518 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.677 -3.867 8.769 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.504 -2.332 8.595 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.715 -4.917 9.151 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.249 -1.750 7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.001 -1.818 7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.964 -4.992 9.423 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.966 -3.643 8.877 1.00 0.00 H new ATOM 509 N SER A 36 -5.953 0.244 4.326 1.00 0.00 N ATOM 510 CA SER A 36 -5.779 1.682 4.149 1.00 0.00 C ATOM 511 C SER A 36 -4.526 1.985 3.334 1.00 0.00 C ATOM 512 O SER A 36 -3.736 1.089 3.036 1.00 0.00 O ATOM 513 CB SER A 36 -5.697 2.378 5.509 1.00 0.00 C ATOM 514 OG SER A 36 -4.716 1.773 6.333 1.00 0.00 O ATOM 0 H SER A 36 -5.113 -0.307 4.152 1.00 0.00 H new ATOM 0 HA SER A 36 -6.644 2.062 3.605 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.458 3.432 5.368 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.668 2.335 6.002 1.00 0.00 H new ATOM 0 HG SER A 36 -4.682 2.237 7.196 1.00 0.00 H new ATOM 520 N CYS A 37 -4.349 3.253 2.977 1.00 0.00 N ATOM 521 CA CYS A 37 -3.190 3.673 2.198 1.00 0.00 C ATOM 522 C CYS A 37 -1.922 3.659 3.049 1.00 0.00 C ATOM 523 O CYS A 37 -0.811 3.610 2.521 1.00 0.00 O ATOM 524 CB CYS A 37 -3.411 5.071 1.619 1.00 0.00 C ATOM 525 SG CYS A 37 -2.205 5.538 0.335 1.00 0.00 S ATOM 0 H CYS A 37 -4.993 4.007 3.215 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.065 2.964 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.415 5.124 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.366 5.800 2.428 1.00 0.00 H new ATOM 530 N GLU A 38 -2.093 3.704 4.367 1.00 0.00 N ATOM 531 CA GLU A 38 -0.958 3.696 5.283 1.00 0.00 C ATOM 532 C GLU A 38 -0.156 2.406 5.141 1.00 0.00 C ATOM 533 O GLU A 38 -0.405 1.428 5.847 1.00 0.00 O ATOM 534 CB GLU A 38 -1.440 3.855 6.726 1.00 0.00 C ATOM 535 CG GLU A 38 -1.673 5.301 7.134 1.00 0.00 C ATOM 536 CD GLU A 38 -0.379 6.067 7.329 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.652 5.646 6.762 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.396 7.087 8.049 1.00 0.00 O ATOM 0 H GLU A 38 -3.004 3.746 4.823 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.311 4.536 5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.367 3.296 6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.705 3.411 7.397 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.274 5.798 6.372 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.248 5.325 8.059 1.00 0.00 H new ATOM 545 N CYS A 39 0.806 2.411 4.224 1.00 0.00 N ATOM 546 CA CYS A 39 1.644 1.240 3.988 1.00 0.00 C ATOM 547 C CYS A 39 2.380 0.831 5.263 1.00 0.00 C ATOM 548 O CYS A 39 2.763 1.680 6.068 1.00 0.00 O ATOM 549 CB CYS A 39 2.651 1.525 2.871 1.00 0.00 C ATOM 550 SG CYS A 39 2.820 0.173 1.661 1.00 0.00 S ATOM 0 H CYS A 39 1.025 3.212 3.632 1.00 0.00 H new ATOM 0 HA CYS A 39 0.998 0.416 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.349 2.432 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.626 1.724 3.317 1.00 0.00 H new ATOM 555 N PRO A 40 2.589 -0.483 5.465 1.00 0.00 N ATOM 556 CA PRO A 40 3.284 -0.998 6.649 1.00 0.00 C ATOM 557 C PRO A 40 4.642 -0.337 6.858 1.00 0.00 C ATOM 558 O PRO A 40 5.182 0.294 5.950 1.00 0.00 O ATOM 559 CB PRO A 40 3.456 -2.488 6.344 1.00 0.00 C ATOM 560 CG PRO A 40 2.367 -2.807 5.380 1.00 0.00 C ATOM 561 CD PRO A 40 2.167 -1.566 4.556 1.00 0.00 C ATOM 0 HA PRO A 40 2.727 -0.799 7.565 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.437 -2.693 5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.372 -3.089 7.249 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.639 -3.654 4.750 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.450 -3.080 5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.768 -1.585 3.647 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.128 -1.451 4.248 1.00 0.00 H new ATOM 569 N SER A 41 5.188 -0.487 8.060 1.00 0.00 N ATOM 570 CA SER A 41 6.485 0.094 8.389 1.00 0.00 C ATOM 571 C SER A 41 7.544 -0.992 8.546 1.00 0.00 C ATOM 572 O SER A 41 8.722 -0.768 8.267 1.00 0.00 O ATOM 573 CB SER A 41 6.386 0.917 9.675 1.00 0.00 C ATOM 574 OG SER A 41 5.738 0.185 10.701 1.00 0.00 O ATOM 0 H SER A 41 4.753 -1.006 8.823 1.00 0.00 H new ATOM 0 HA SER A 41 6.781 0.748 7.569 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.385 1.204 10.004 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.837 1.838 9.479 1.00 0.00 H new ATOM 0 HG SER A 41 5.689 0.732 11.512 1.00 0.00 H new ATOM 580 N TYR A 42 7.118 -2.168 8.994 1.00 0.00 N ATOM 581 CA TYR A 42 8.030 -3.289 9.188 1.00 0.00 C ATOM 582 C TYR A 42 8.240 -4.052 7.882 1.00 0.00 C ATOM 583 O TYR A 42 7.445 -3.934 6.950 1.00 0.00 O ATOM 584 CB TYR A 42 7.492 -4.233 10.264 1.00 0.00 C ATOM 585 CG TYR A 42 6.044 -4.623 10.062 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.701 -5.695 9.247 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.022 -3.920 10.686 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.380 -6.054 9.060 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.698 -4.273 10.504 1.00 0.00 C ATOM 590 CZ TYR A 42 3.383 -5.341 9.690 1.00 0.00 C ATOM 591 OH TYR A 42 2.066 -5.696 9.506 1.00 0.00 O ATOM 0 H TYR A 42 6.146 -2.370 9.230 1.00 0.00 H new ATOM 0 HA TYR A 42 8.991 -2.891 9.514 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.103 -5.135 10.282 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.598 -3.757 11.239 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.479 -6.256 8.752 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.266 -3.083 11.324 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.130 -6.890 8.423 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.915 -3.716 10.996 1.00 0.00 H new ATOM 0 HH TYR A 42 1.490 -5.093 10.021 1.00 0.00 H new ATOM 601 N PRO A 43 9.320 -4.849 7.799 1.00 0.00 N ATOM 602 CA PRO A 43 9.632 -5.634 6.599 1.00 0.00 C ATOM 603 C PRO A 43 8.455 -6.489 6.142 1.00 0.00 C ATOM 604 O PRO A 43 7.362 -6.408 6.703 1.00 0.00 O ATOM 605 CB PRO A 43 10.795 -6.522 7.046 1.00 0.00 C ATOM 606 CG PRO A 43 11.433 -5.776 8.166 1.00 0.00 C ATOM 607 CD PRO A 43 10.319 -5.047 8.865 1.00 0.00 C ATOM 0 HA PRO A 43 9.868 -4.996 5.747 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.443 -7.501 7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.499 -6.692 6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.942 -6.457 8.848 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.183 -5.078 7.793 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.914 -5.630 9.692 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.658 -4.098 9.280 1.00 0.00 H new ATOM 615 N GLY A 44 8.686 -7.308 5.122 1.00 0.00 N ATOM 616 CA GLY A 44 7.635 -8.166 4.607 1.00 0.00 C ATOM 617 C GLY A 44 8.180 -9.382 3.886 1.00 0.00 C ATOM 618 O GLY A 44 7.475 -10.412 3.841 1.00 0.00 O ATOM 619 OXT GLY A 44 9.313 -9.305 3.364 1.00 0.00 O ATOM 0 H GLY A 44 9.582 -7.393 4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.999 -8.491 5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.006 -7.595 3.925 1.00 0.00 H new