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 Single : A 5 THR OG1 : rot 96:sc= 1.34 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0421 USER MOD Single : A 12 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.0013) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00569) USER MOD Single : A 20 THR OG1 : rot 55:sc= 0.916 USER MOD Single : A 21 THR OG1 : rot 120:sc= -0.125 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : A 26 SER OG : rot 59:sc= 1.23 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -130:sc= 0.441 USER MOD Single : A 30 HIS : no HD1:sc= -4 K(o=-4,f=-5.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -34:sc= 1.1 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 -8.544 11.684 -0.046 1.00 0.00 N ATOM 43 CA CYS A 4 -7.756 10.661 -0.723 1.00 0.00 C ATOM 44 C CYS A 4 -6.468 10.372 0.040 1.00 0.00 C ATOM 45 O CYS A 4 -5.549 11.191 0.060 1.00 0.00 O ATOM 46 CB CYS A 4 -7.425 11.101 -2.150 1.00 0.00 C ATOM 47 SG CYS A 4 -8.888 11.417 -3.189 1.00 0.00 S ATOM 0 HA CYS A 4 -8.350 9.748 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.820 12.007 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.815 10.332 -2.624 1.00 0.00 H new ATOM 52 N THR A 5 -6.405 9.200 0.664 1.00 0.00 N ATOM 53 CA THR A 5 -5.226 8.802 1.424 1.00 0.00 C ATOM 54 C THR A 5 -4.062 8.492 0.488 1.00 0.00 C ATOM 55 O THR A 5 -3.614 7.350 0.391 1.00 0.00 O ATOM 56 CB THR A 5 -5.543 7.582 2.293 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.446 6.714 1.631 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.151 7.943 3.631 1.00 0.00 C ATOM 0 H THR A 5 -7.156 8.510 0.658 1.00 0.00 H new ATOM 0 HA THR A 5 -4.938 9.631 2.071 1.00 0.00 H new ATOM 0 HB THR A 5 -4.584 7.095 2.467 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.945 6.001 1.182 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.351 7.033 4.197 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.457 8.572 4.188 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.084 8.484 3.473 1.00 0.00 H new ATOM 66 N THR A 6 -3.578 9.520 -0.205 1.00 0.00 N ATOM 67 CA THR A 6 -2.469 9.365 -1.141 1.00 0.00 C ATOM 68 C THR A 6 -1.313 8.594 -0.509 1.00 0.00 C ATOM 69 O THR A 6 -0.911 8.870 0.621 1.00 0.00 O ATOM 70 CB THR A 6 -1.982 10.734 -1.618 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.172 11.712 -0.610 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.689 11.218 -2.866 1.00 0.00 C ATOM 0 H THR A 6 -3.938 10.472 -0.135 1.00 0.00 H new ATOM 0 HA THR A 6 -2.832 8.794 -1.996 1.00 0.00 H new ATOM 0 HB THR A 6 -0.924 10.602 -1.847 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.853 12.581 -0.933 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.297 12.194 -3.151 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.522 10.509 -3.677 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.758 11.300 -2.670 1.00 0.00 H new ATOM 80 N GLY A 7 -0.784 7.625 -1.250 1.00 0.00 N ATOM 81 CA GLY A 7 0.320 6.826 -0.752 1.00 0.00 C ATOM 82 C GLY A 7 0.678 5.687 -1.689 1.00 0.00 C ATOM 83 O GLY A 7 0.182 5.629 -2.814 1.00 0.00 O ATOM 0 H GLY A 7 -1.101 7.379 -2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.192 7.464 -0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.060 6.421 0.226 1.00 0.00 H new ATOM 87 N PRO A 8 1.544 4.758 -1.250 1.00 0.00 N ATOM 88 CA PRO A 8 1.959 3.616 -2.071 1.00 0.00 C ATOM 89 C PRO A 8 0.815 2.641 -2.329 1.00 0.00 C ATOM 90 O PRO A 8 0.639 2.156 -3.447 1.00 0.00 O ATOM 91 CB PRO A 8 3.052 2.948 -1.232 1.00 0.00 C ATOM 92 CG PRO A 8 2.762 3.363 0.169 1.00 0.00 C ATOM 93 CD PRO A 8 2.185 4.747 0.077 1.00 0.00 C ATOM 0 HA PRO A 8 2.295 3.929 -3.060 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.024 1.863 -1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.045 3.273 -1.544 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.059 2.677 0.642 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.669 3.357 0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.465 4.937 0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.958 5.511 0.157 1.00 0.00 H new ATOM 101 N CYS A 9 0.039 2.357 -1.287 1.00 0.00 N ATOM 102 CA CYS A 9 -1.089 1.439 -1.401 1.00 0.00 C ATOM 103 C CYS A 9 -2.378 2.198 -1.704 1.00 0.00 C ATOM 104 O CYS A 9 -3.407 1.979 -1.064 1.00 0.00 O ATOM 105 CB CYS A 9 -1.246 0.632 -0.111 1.00 0.00 C ATOM 106 SG CYS A 9 -2.511 -0.677 -0.201 1.00 0.00 S ATOM 0 H CYS A 9 0.171 2.749 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.890 0.755 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.287 0.179 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.500 1.312 0.702 1.00 0.00 H new ATOM 111 N CYS A 10 -2.313 3.091 -2.686 1.00 0.00 N ATOM 112 CA CYS A 10 -3.471 3.886 -3.077 1.00 0.00 C ATOM 113 C CYS A 10 -3.477 4.127 -4.584 1.00 0.00 C ATOM 114 O CYS A 10 -2.567 4.755 -5.124 1.00 0.00 O ATOM 115 CB CYS A 10 -3.467 5.224 -2.334 1.00 0.00 C ATOM 116 SG CYS A 10 -5.023 5.600 -1.463 1.00 0.00 S ATOM 0 H CYS A 10 -1.469 3.282 -3.226 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.372 3.333 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.651 5.223 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.261 6.022 -3.047 1.00 0.00 H new ATOM 121 N ARG A 11 -4.506 3.624 -5.259 1.00 0.00 N ATOM 122 CA ARG A 11 -4.622 3.788 -6.703 1.00 0.00 C ATOM 123 C ARG A 11 -4.785 5.261 -7.071 1.00 0.00 C ATOM 124 O ARG A 11 -3.803 5.956 -7.330 1.00 0.00 O ATOM 125 CB ARG A 11 -5.797 2.967 -7.241 1.00 0.00 C ATOM 126 CG ARG A 11 -5.412 1.559 -7.666 1.00 0.00 C ATOM 127 CD ARG A 11 -4.424 1.577 -8.821 1.00 0.00 C ATOM 128 NE ARG A 11 -4.308 0.269 -9.463 1.00 0.00 N ATOM 129 CZ ARG A 11 -3.306 -0.075 -10.268 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.332 0.786 -10.533 1.00 0.00 N ATOM 131 NH2 ARG A 11 -3.278 -1.285 -10.811 1.00 0.00 N ATOM 0 H ARG A 11 -5.269 3.101 -4.830 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.704 3.423 -7.163 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.569 2.908 -6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.234 3.488 -8.093 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.975 1.029 -6.820 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.306 1.009 -7.959 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.741 2.315 -9.557 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.446 1.890 -8.456 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.038 -0.420 -9.283 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.348 1.718 -10.119 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.567 0.516 -11.151 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.024 -1.951 -10.611 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.510 -1.549 -11.428 1.00 0.00 H new ATOM 145 N GLN A 12 -6.027 5.735 -7.088 1.00 0.00 N ATOM 146 CA GLN A 12 -6.310 7.126 -7.419 1.00 0.00 C ATOM 147 C GLN A 12 -6.915 7.855 -6.223 1.00 0.00 C ATOM 148 O GLN A 12 -6.793 9.073 -6.100 1.00 0.00 O ATOM 149 CB GLN A 12 -7.262 7.205 -8.614 1.00 0.00 C ATOM 150 CG GLN A 12 -7.084 8.461 -9.451 1.00 0.00 C ATOM 151 CD GLN A 12 -8.119 9.523 -9.136 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.243 9.479 -9.635 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.743 10.487 -8.303 1.00 0.00 N ATOM 0 H GLN A 12 -6.853 5.176 -6.876 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.369 7.611 -7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.110 6.331 -9.248 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.290 7.162 -8.253 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.087 8.868 -9.281 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.146 8.201 -10.508 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.801 10.485 -7.912 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.396 11.230 -8.054 1.00 0.00 H new ATOM 162 N CYS A 13 -7.565 7.097 -5.342 1.00 0.00 N ATOM 163 CA CYS A 13 -8.191 7.665 -4.153 1.00 0.00 C ATOM 164 C CYS A 13 -8.859 6.574 -3.319 1.00 0.00 C ATOM 165 O CYS A 13 -9.919 6.791 -2.732 1.00 0.00 O ATOM 166 CB CYS A 13 -9.225 8.724 -4.547 1.00 0.00 C ATOM 167 SG CYS A 13 -9.905 9.662 -3.140 1.00 0.00 S ATOM 0 H CYS A 13 -7.671 6.086 -5.431 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.412 8.135 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.765 9.422 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.045 8.237 -5.075 1.00 0.00 H new ATOM 172 N LYS A 14 -8.236 5.400 -3.272 1.00 0.00 N ATOM 173 CA LYS A 14 -8.778 4.283 -2.510 1.00 0.00 C ATOM 174 C LYS A 14 -7.680 3.292 -2.143 1.00 0.00 C ATOM 175 O LYS A 14 -6.603 3.293 -2.740 1.00 0.00 O ATOM 176 CB LYS A 14 -9.873 3.575 -3.311 1.00 0.00 C ATOM 177 CG LYS A 14 -11.025 3.074 -2.456 1.00 0.00 C ATOM 178 CD LYS A 14 -11.635 1.806 -3.031 1.00 0.00 C ATOM 179 CE LYS A 14 -13.147 1.796 -2.878 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.830 2.363 -4.074 1.00 0.00 N ATOM 0 H LYS A 14 -7.358 5.199 -3.751 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.209 4.678 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.262 4.261 -4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.434 2.732 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.671 2.882 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.790 3.847 -2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.375 1.722 -4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.212 0.937 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.489 0.774 -2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.426 2.370 -1.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.860 2.338 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.524 3.347 -4.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.584 1.800 -4.913 1.00 0.00 H new ATOM 194 N LEU A 15 -7.962 2.446 -1.159 1.00 0.00 N ATOM 195 CA LEU A 15 -6.999 1.447 -0.713 1.00 0.00 C ATOM 196 C LEU A 15 -6.824 0.359 -1.764 1.00 0.00 C ATOM 197 O LEU A 15 -7.776 -0.342 -2.110 1.00 0.00 O ATOM 198 CB LEU A 15 -7.451 0.825 0.609 1.00 0.00 C ATOM 199 CG LEU A 15 -7.920 1.822 1.670 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.864 1.148 2.653 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.728 2.421 2.398 1.00 0.00 C ATOM 0 H LEU A 15 -8.849 2.432 -0.655 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.040 1.944 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.263 0.127 0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.626 0.243 1.019 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.460 2.628 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.188 1.872 3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.733 0.765 2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.349 0.323 3.145 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.079 3.128 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.161 1.626 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.088 2.938 1.684 1.00 0.00 H new ATOM 213 N LYS A 16 -5.603 0.220 -2.269 1.00 0.00 N ATOM 214 CA LYS A 16 -5.307 -0.786 -3.281 1.00 0.00 C ATOM 215 C LYS A 16 -5.744 -2.172 -2.809 1.00 0.00 C ATOM 216 O LYS A 16 -6.019 -2.374 -1.626 1.00 0.00 O ATOM 217 CB LYS A 16 -3.811 -0.791 -3.606 1.00 0.00 C ATOM 218 CG LYS A 16 -3.449 0.057 -4.814 1.00 0.00 C ATOM 219 CD LYS A 16 -1.984 0.464 -4.789 1.00 0.00 C ATOM 220 CE LYS A 16 -1.546 1.049 -6.122 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.315 -0.010 -7.144 1.00 0.00 N ATOM 0 H LYS A 16 -4.804 0.791 -1.994 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.864 -0.535 -4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.258 -0.429 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.489 -1.817 -3.783 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.657 -0.501 -5.727 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.075 0.949 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.822 1.196 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.368 -0.403 -4.551 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.307 1.741 -6.482 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.631 1.625 -5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.969 0.425 -8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.608 -0.685 -6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.207 -0.510 -7.333 1.00 0.00 H new ATOM 235 N PRO A 17 -5.816 -3.149 -3.730 1.00 0.00 N ATOM 236 CA PRO A 17 -6.225 -4.517 -3.396 1.00 0.00 C ATOM 237 C PRO A 17 -5.462 -5.076 -2.199 1.00 0.00 C ATOM 238 O PRO A 17 -4.232 -5.125 -2.202 1.00 0.00 O ATOM 239 CB PRO A 17 -5.884 -5.304 -4.662 1.00 0.00 C ATOM 240 CG PRO A 17 -5.958 -4.302 -5.761 1.00 0.00 C ATOM 241 CD PRO A 17 -5.507 -2.996 -5.164 1.00 0.00 C ATOM 0 HA PRO A 17 -7.276 -4.571 -3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.891 -5.748 -4.597 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.588 -6.121 -4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.319 -4.591 -6.596 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.973 -4.223 -6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.443 -2.825 -5.329 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.038 -2.150 -5.601 1.00 0.00 H new ATOM 249 N ALA A 18 -6.201 -5.499 -1.175 1.00 0.00 N ATOM 250 CA ALA A 18 -5.596 -6.057 0.031 1.00 0.00 C ATOM 251 C ALA A 18 -4.565 -7.127 -0.315 1.00 0.00 C ATOM 252 O ALA A 18 -4.915 -8.222 -0.756 1.00 0.00 O ATOM 253 CB ALA A 18 -6.670 -6.633 0.941 1.00 0.00 C ATOM 0 H ALA A 18 -7.220 -5.466 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.083 -5.251 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.205 -7.046 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.368 -5.845 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.208 -7.422 0.415 1.00 0.00 H new ATOM 259 N GLY A 19 -3.293 -6.799 -0.119 1.00 0.00 N ATOM 260 CA GLY A 19 -2.229 -7.737 -0.421 1.00 0.00 C ATOM 261 C GLY A 19 -1.397 -7.297 -1.609 1.00 0.00 C ATOM 262 O GLY A 19 -0.804 -8.123 -2.302 1.00 0.00 O ATOM 0 H GLY A 19 -2.980 -5.899 0.244 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.584 -7.846 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.659 -8.718 -0.624 1.00 0.00 H new ATOM 266 N THR A 20 -1.356 -5.989 -1.845 1.00 0.00 N ATOM 267 CA THR A 20 -0.595 -5.434 -2.957 1.00 0.00 C ATOM 268 C THR A 20 0.686 -4.773 -2.461 1.00 0.00 C ATOM 269 O THR A 20 0.643 -3.777 -1.739 1.00 0.00 O ATOM 270 CB THR A 20 -1.443 -4.420 -3.726 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.637 -5.019 -4.197 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.729 -3.822 -4.919 1.00 0.00 C ATOM 0 H THR A 20 -1.842 -5.293 -1.279 1.00 0.00 H new ATOM 0 HA THR A 20 -0.325 -6.251 -3.626 1.00 0.00 H new ATOM 0 HB THR A 20 -1.654 -3.623 -3.013 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.116 -5.429 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.388 -3.112 -5.419 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.172 -3.308 -4.584 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.456 -4.615 -5.615 1.00 0.00 H new ATOM 280 N THR A 21 1.825 -5.334 -2.854 1.00 0.00 N ATOM 281 CA THR A 21 3.120 -4.800 -2.450 1.00 0.00 C ATOM 282 C THR A 21 3.282 -3.355 -2.910 1.00 0.00 C ATOM 283 O THR A 21 2.596 -2.904 -3.827 1.00 0.00 O ATOM 284 CB THR A 21 4.248 -5.660 -3.021 1.00 0.00 C ATOM 285 OG1 THR A 21 5.495 -4.999 -2.899 1.00 0.00 O ATOM 286 CG2 THR A 21 4.052 -6.008 -4.481 1.00 0.00 C ATOM 0 H THR A 21 1.877 -6.159 -3.452 1.00 0.00 H new ATOM 0 HA THR A 21 3.171 -4.821 -1.361 1.00 0.00 H new ATOM 0 HB THR A 21 4.233 -6.581 -2.439 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.100 -5.541 -2.351 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.887 -6.619 -4.825 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.122 -6.564 -4.601 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.006 -5.092 -5.070 1.00 0.00 H new ATOM 294 N CYS A 22 4.195 -2.634 -2.267 1.00 0.00 N ATOM 295 CA CYS A 22 4.449 -1.239 -2.609 1.00 0.00 C ATOM 296 C CYS A 22 5.900 -1.039 -3.036 1.00 0.00 C ATOM 297 O CYS A 22 6.181 -0.328 -4.001 1.00 0.00 O ATOM 298 CB CYS A 22 4.126 -0.334 -1.419 1.00 0.00 C ATOM 299 SG CYS A 22 4.779 -0.935 0.172 1.00 0.00 S ATOM 0 H CYS A 22 4.771 -2.993 -1.506 1.00 0.00 H new ATOM 0 HA CYS A 22 3.803 -0.972 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.529 0.660 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.044 -0.229 -1.339 1.00 0.00 H new ATOM 304 N TRP A 23 6.817 -1.671 -2.311 1.00 0.00 N ATOM 305 CA TRP A 23 8.239 -1.562 -2.614 1.00 0.00 C ATOM 306 C TRP A 23 8.888 -2.941 -2.682 1.00 0.00 C ATOM 307 O TRP A 23 9.274 -3.507 -1.660 1.00 0.00 O ATOM 308 CB TRP A 23 8.943 -0.706 -1.560 1.00 0.00 C ATOM 309 CG TRP A 23 10.110 0.062 -2.101 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.092 0.970 -3.121 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.468 -0.011 -1.652 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.356 1.466 -3.332 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.218 0.879 -2.443 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.122 -0.742 -0.656 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.588 1.057 -2.269 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.483 -0.565 -0.485 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.202 0.329 -1.287 1.00 0.00 C ATOM 0 H TRP A 23 6.601 -2.264 -1.510 1.00 0.00 H new ATOM 0 HA TRP A 23 8.341 -1.083 -3.588 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.225 -0.007 -1.131 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.285 -1.349 -0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.213 1.256 -3.680 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.611 2.159 -4.036 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.575 -1.432 -0.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.146 1.745 -2.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.000 -1.126 0.280 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.264 0.446 -1.127 1.00 0.00 H new ATOM 328 N ARG A 24 9.004 -3.476 -3.894 1.00 0.00 N ATOM 329 CA ARG A 24 9.606 -4.788 -4.095 1.00 0.00 C ATOM 330 C ARG A 24 10.716 -4.723 -5.139 1.00 0.00 C ATOM 331 O ARG A 24 10.459 -4.492 -6.320 1.00 0.00 O ATOM 332 CB ARG A 24 8.542 -5.799 -4.528 1.00 0.00 C ATOM 333 CG ARG A 24 9.084 -7.206 -4.724 1.00 0.00 C ATOM 334 CD ARG A 24 7.988 -8.249 -4.585 1.00 0.00 C ATOM 335 NE ARG A 24 7.443 -8.648 -5.881 1.00 0.00 N ATOM 336 CZ ARG A 24 6.628 -9.686 -6.054 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.260 -10.431 -5.019 1.00 0.00 N ATOM 338 NH2 ARG A 24 6.178 -9.980 -7.267 1.00 0.00 N ATOM 0 H ARG A 24 8.689 -3.021 -4.751 1.00 0.00 H new ATOM 0 HA ARG A 24 10.040 -5.110 -3.148 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.751 -5.824 -3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.088 -5.460 -5.459 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.542 -7.287 -5.710 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.868 -7.400 -3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.385 -9.126 -4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.187 -7.852 -3.962 1.00 0.00 H new ATOM 0 HE ARG A 24 7.702 -8.099 -6.701 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.602 -10.209 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.635 -11.225 -5.159 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.457 -9.411 -8.066 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.553 -10.775 -7.400 1.00 0.00 H new ATOM 352 N THR A 25 11.952 -4.928 -4.695 1.00 0.00 N ATOM 353 CA THR A 25 13.102 -4.893 -5.590 1.00 0.00 C ATOM 354 C THR A 25 13.613 -6.301 -5.875 1.00 0.00 C ATOM 355 O THR A 25 14.127 -6.578 -6.959 1.00 0.00 O ATOM 356 CB THR A 25 14.221 -4.044 -4.984 1.00 0.00 C ATOM 357 OG1 THR A 25 14.202 -4.125 -3.570 1.00 0.00 O ATOM 358 CG2 THR A 25 14.135 -2.581 -5.361 1.00 0.00 C ATOM 0 H THR A 25 12.182 -5.120 -3.720 1.00 0.00 H new ATOM 0 HA THR A 25 12.785 -4.444 -6.531 1.00 0.00 H new ATOM 0 HB THR A 25 15.146 -4.453 -5.391 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.926 -3.577 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.958 -2.037 -4.898 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.198 -2.480 -6.445 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.187 -2.171 -5.013 1.00 0.00 H new ATOM 366 N SER A 26 13.469 -7.187 -4.895 1.00 0.00 N ATOM 367 CA SER A 26 13.916 -8.567 -5.041 1.00 0.00 C ATOM 368 C SER A 26 13.552 -9.390 -3.811 1.00 0.00 C ATOM 369 O SER A 26 12.588 -10.156 -3.826 1.00 0.00 O ATOM 370 CB SER A 26 15.428 -8.614 -5.274 1.00 0.00 C ATOM 371 OG SER A 26 15.731 -8.609 -6.659 1.00 0.00 O ATOM 0 H SER A 26 13.046 -6.974 -3.991 1.00 0.00 H new ATOM 0 HA SER A 26 13.410 -8.997 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.900 -7.758 -4.792 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.843 -9.509 -4.811 1.00 0.00 H new ATOM 0 HG SER A 26 15.365 -7.799 -7.071 1.00 0.00 H new ATOM 377 N VAL A 27 14.329 -9.226 -2.748 1.00 0.00 N ATOM 378 CA VAL A 27 14.093 -9.952 -1.506 1.00 0.00 C ATOM 379 C VAL A 27 13.021 -9.265 -0.665 1.00 0.00 C ATOM 380 O VAL A 27 12.265 -9.921 0.051 1.00 0.00 O ATOM 381 CB VAL A 27 15.386 -10.080 -0.676 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.913 -8.708 -0.287 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.148 -10.939 0.558 1.00 0.00 C ATOM 0 H VAL A 27 15.130 -8.595 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 27 13.749 -10.950 -1.780 1.00 0.00 H new ATOM 0 HB VAL A 27 16.141 -10.570 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.826 -8.821 0.298 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.128 -8.132 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.164 -8.185 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.072 -11.017 1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.376 -10.481 1.176 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.825 -11.934 0.252 1.00 0.00 H new ATOM 393 N SER A 28 12.964 -7.940 -0.756 1.00 0.00 N ATOM 394 CA SER A 28 11.985 -7.164 -0.003 1.00 0.00 C ATOM 395 C SER A 28 10.594 -7.307 -0.611 1.00 0.00 C ATOM 396 O SER A 28 10.449 -7.488 -1.820 1.00 0.00 O ATOM 397 CB SER A 28 12.391 -5.690 0.032 1.00 0.00 C ATOM 398 OG SER A 28 13.670 -5.526 0.619 1.00 0.00 O ATOM 0 H SER A 28 13.584 -7.382 -1.343 1.00 0.00 H new ATOM 0 HA SER A 28 11.957 -7.550 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.398 -5.288 -0.981 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.653 -5.120 0.596 1.00 0.00 H new ATOM 0 HG SER A 28 13.906 -4.575 0.628 1.00 0.00 H new ATOM 404 N SER A 29 9.573 -7.224 0.236 1.00 0.00 N ATOM 405 CA SER A 29 8.192 -7.344 -0.218 1.00 0.00 C ATOM 406 C SER A 29 7.224 -6.825 0.841 1.00 0.00 C ATOM 407 O SER A 29 6.848 -7.551 1.761 1.00 0.00 O ATOM 408 CB SER A 29 7.868 -8.801 -0.553 1.00 0.00 C ATOM 409 OG SER A 29 6.579 -8.917 -1.131 1.00 0.00 O ATOM 0 H SER A 29 9.676 -7.074 1.240 1.00 0.00 H new ATOM 0 HA SER A 29 8.077 -6.738 -1.117 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.616 -9.194 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.920 -9.406 0.352 1.00 0.00 H new ATOM 0 HG SER A 29 6.074 -9.616 -0.666 1.00 0.00 H new ATOM 415 N HIS A 30 6.825 -5.565 0.704 1.00 0.00 N ATOM 416 CA HIS A 30 5.900 -4.949 1.648 1.00 0.00 C ATOM 417 C HIS A 30 4.463 -5.052 1.148 1.00 0.00 C ATOM 418 O HIS A 30 3.912 -4.091 0.610 1.00 0.00 O ATOM 419 CB HIS A 30 6.271 -3.483 1.874 1.00 0.00 C ATOM 420 CG HIS A 30 7.582 -3.297 2.572 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.775 -2.376 3.580 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.772 -3.921 2.403 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.026 -2.441 4.000 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.652 -3.371 3.302 1.00 0.00 N ATOM 0 H HIS A 30 7.128 -4.950 -0.052 1.00 0.00 H new ATOM 0 HA HIS A 30 5.975 -5.485 2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.306 -2.973 0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.486 -3.004 2.460 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.989 -4.705 1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.462 -1.836 4.781 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.630 -3.637 3.413 1.00 0.00 H new ATOM 433 N TYR A 31 3.862 -6.223 1.328 1.00 0.00 N ATOM 434 CA TYR A 31 2.489 -6.454 0.895 1.00 0.00 C ATOM 435 C TYR A 31 1.513 -5.595 1.692 1.00 0.00 C ATOM 436 O TYR A 31 1.644 -5.455 2.908 1.00 0.00 O ATOM 437 CB TYR A 31 2.126 -7.931 1.047 1.00 0.00 C ATOM 438 CG TYR A 31 2.553 -8.782 -0.127 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.502 -9.785 0.026 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.007 -8.582 -1.389 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.895 -10.565 -1.045 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.394 -9.358 -2.465 1.00 0.00 C ATOM 443 CZ TYR A 31 3.338 -10.347 -2.288 1.00 0.00 C ATOM 444 OH TYR A 31 3.727 -11.122 -3.357 1.00 0.00 O ATOM 0 H TYR A 31 4.305 -7.028 1.771 1.00 0.00 H new ATOM 0 HA TYR A 31 2.416 -6.174 -0.156 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.589 -8.319 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.047 -8.020 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.940 -9.958 0.998 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.268 -7.807 -1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.634 -11.341 -0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.959 -9.191 -3.439 1.00 0.00 H new ATOM 0 HH TYR A 31 3.239 -10.841 -4.159 1.00 0.00 H new ATOM 454 N CYS A 32 0.533 -5.023 1.000 1.00 0.00 N ATOM 455 CA CYS A 32 -0.466 -4.180 1.646 1.00 0.00 C ATOM 456 C CYS A 32 -1.541 -5.029 2.315 1.00 0.00 C ATOM 457 O CYS A 32 -1.729 -6.196 1.969 1.00 0.00 O ATOM 458 CB CYS A 32 -1.105 -3.236 0.627 1.00 0.00 C ATOM 459 SG CYS A 32 -2.072 -1.882 1.372 1.00 0.00 S ATOM 0 H CYS A 32 0.410 -5.128 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 32 0.035 -3.588 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.321 -2.807 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.755 -3.814 -0.030 1.00 0.00 H new ATOM 464 N THR A 33 -2.243 -4.438 3.275 1.00 0.00 N ATOM 465 CA THR A 33 -3.300 -5.142 3.993 1.00 0.00 C ATOM 466 C THR A 33 -4.682 -4.648 3.569 1.00 0.00 C ATOM 467 O THR A 33 -5.679 -4.923 4.238 1.00 0.00 O ATOM 468 CB THR A 33 -3.124 -4.956 5.500 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.184 -5.573 6.209 1.00 0.00 O ATOM 470 CG2 THR A 33 -3.076 -3.503 5.918 1.00 0.00 C ATOM 0 H THR A 33 -2.100 -3.474 3.574 1.00 0.00 H new ATOM 0 HA THR A 33 -3.226 -6.201 3.746 1.00 0.00 H new ATOM 0 HB THR A 33 -2.167 -5.420 5.740 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.011 -5.503 5.687 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.950 -3.439 6.999 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.238 -3.010 5.425 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.006 -3.011 5.632 1.00 0.00 H new ATOM 478 N GLY A 34 -4.739 -3.919 2.457 1.00 0.00 N ATOM 479 CA GLY A 34 -6.007 -3.404 1.971 1.00 0.00 C ATOM 480 C GLY A 34 -6.776 -2.638 3.032 1.00 0.00 C ATOM 481 O GLY A 34 -8.000 -2.528 2.962 1.00 0.00 O ATOM 0 H GLY A 34 -3.930 -3.676 1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.826 -2.751 1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.618 -4.233 1.614 1.00 0.00 H new ATOM 485 N ARG A 35 -6.058 -2.107 4.018 1.00 0.00 N ATOM 486 CA ARG A 35 -6.682 -1.349 5.097 1.00 0.00 C ATOM 487 C ARG A 35 -6.250 0.113 5.054 1.00 0.00 C ATOM 488 O ARG A 35 -7.045 1.015 5.319 1.00 0.00 O ATOM 489 CB ARG A 35 -6.323 -1.960 6.452 1.00 0.00 C ATOM 490 CG ARG A 35 -7.101 -3.225 6.775 1.00 0.00 C ATOM 491 CD ARG A 35 -6.449 -4.008 7.903 1.00 0.00 C ATOM 492 NE ARG A 35 -6.859 -3.518 9.217 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.024 -3.816 9.789 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.896 -4.599 9.166 1.00 0.00 N ATOM 495 NH2 ARG A 35 -8.318 -3.328 10.987 1.00 0.00 N ATOM 0 H ARG A 35 -5.044 -2.188 4.092 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.763 -1.394 4.962 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.257 -2.185 6.468 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.505 -1.222 7.233 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.122 -2.964 7.055 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.164 -3.851 5.885 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.711 -5.062 7.811 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.365 -3.940 7.813 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.215 -2.912 9.726 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.675 -4.976 8.244 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.787 -4.824 9.609 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.652 -2.725 11.470 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.210 -3.556 11.426 1.00 0.00 H new ATOM 509 N SER A 36 -4.986 0.338 4.718 1.00 0.00 N ATOM 510 CA SER A 36 -4.442 1.688 4.636 1.00 0.00 C ATOM 511 C SER A 36 -3.724 1.900 3.308 1.00 0.00 C ATOM 512 O SER A 36 -3.345 0.939 2.637 1.00 0.00 O ATOM 513 CB SER A 36 -3.479 1.944 5.797 1.00 0.00 C ATOM 514 OG SER A 36 -4.134 1.799 7.045 1.00 0.00 O ATOM 0 H SER A 36 -4.317 -0.399 4.497 1.00 0.00 H new ATOM 0 HA SER A 36 -5.270 2.394 4.700 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.642 1.248 5.739 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.065 2.949 5.715 1.00 0.00 H new ATOM 0 HG SER A 36 -3.497 1.966 7.770 1.00 0.00 H new ATOM 520 N CYS A 37 -3.536 3.161 2.932 1.00 0.00 N ATOM 521 CA CYS A 37 -2.859 3.488 1.683 1.00 0.00 C ATOM 522 C CYS A 37 -1.375 3.763 1.919 1.00 0.00 C ATOM 523 O CYS A 37 -0.678 4.256 1.032 1.00 0.00 O ATOM 524 CB CYS A 37 -3.519 4.699 1.023 1.00 0.00 C ATOM 525 SG CYS A 37 -5.037 4.300 0.097 1.00 0.00 S ATOM 0 H CYS A 37 -3.842 3.970 3.472 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.946 2.629 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.757 5.435 1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.804 5.166 0.345 1.00 0.00 H new ATOM 530 N GLU A 38 -0.896 3.436 3.117 1.00 0.00 N ATOM 531 CA GLU A 38 0.504 3.643 3.466 1.00 0.00 C ATOM 532 C GLU A 38 1.102 2.375 4.066 1.00 0.00 C ATOM 533 O GLU A 38 0.697 1.935 5.143 1.00 0.00 O ATOM 534 CB GLU A 38 0.640 4.803 4.453 1.00 0.00 C ATOM 535 CG GLU A 38 0.128 6.127 3.910 1.00 0.00 C ATOM 536 CD GLU A 38 -1.374 6.276 4.058 1.00 0.00 C ATOM 537 OE1 GLU A 38 -2.026 6.707 3.084 1.00 0.00 O ATOM 538 OE2 GLU A 38 -1.897 5.961 5.147 1.00 0.00 O ATOM 0 H GLU A 38 -1.459 3.026 3.862 1.00 0.00 H new ATOM 0 HA GLU A 38 1.050 3.888 2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.095 4.559 5.365 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.689 4.914 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.624 6.946 4.432 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.396 6.212 2.857 1.00 0.00 H new ATOM 545 N CYS A 39 2.065 1.788 3.362 1.00 0.00 N ATOM 546 CA CYS A 39 2.716 0.567 3.824 1.00 0.00 C ATOM 547 C CYS A 39 3.326 0.762 5.213 1.00 0.00 C ATOM 548 O CYS A 39 3.951 1.787 5.484 1.00 0.00 O ATOM 549 CB CYS A 39 3.803 0.140 2.836 1.00 0.00 C ATOM 550 SG CYS A 39 3.183 -0.828 1.422 1.00 0.00 S ATOM 0 H CYS A 39 2.412 2.138 2.469 1.00 0.00 H new ATOM 0 HA CYS A 39 1.959 -0.215 3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.308 1.030 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.550 -0.450 3.367 1.00 0.00 H new ATOM 555 N PRO A 40 3.154 -0.223 6.114 1.00 0.00 N ATOM 556 CA PRO A 40 3.694 -0.146 7.476 1.00 0.00 C ATOM 557 C PRO A 40 5.194 0.125 7.488 1.00 0.00 C ATOM 558 O PRO A 40 5.827 0.216 6.436 1.00 0.00 O ATOM 559 CB PRO A 40 3.399 -1.530 8.060 1.00 0.00 C ATOM 560 CG PRO A 40 2.251 -2.044 7.264 1.00 0.00 C ATOM 561 CD PRO A 40 2.423 -1.483 5.881 1.00 0.00 C ATOM 0 HA PRO A 40 3.249 0.672 8.042 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.264 -2.187 7.975 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.149 -1.467 9.119 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.246 -3.134 7.245 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.302 -1.728 7.698 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.985 -2.161 5.239 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.463 -1.307 5.396 1.00 0.00 H new ATOM 569 N SER A 41 5.758 0.253 8.684 1.00 0.00 N ATOM 570 CA SER A 41 7.185 0.512 8.833 1.00 0.00 C ATOM 571 C SER A 41 7.999 -0.745 8.547 1.00 0.00 C ATOM 572 O SER A 41 9.131 -0.669 8.070 1.00 0.00 O ATOM 573 CB SER A 41 7.487 1.020 10.245 1.00 0.00 C ATOM 574 OG SER A 41 6.781 2.217 10.519 1.00 0.00 O ATOM 0 H SER A 41 5.248 0.182 9.565 1.00 0.00 H new ATOM 0 HA SER A 41 7.468 1.278 8.110 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.214 0.258 10.975 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.558 1.194 10.351 1.00 0.00 H new ATOM 0 HG SER A 41 6.990 2.519 11.427 1.00 0.00 H new ATOM 580 N TYR A 42 7.415 -1.903 8.842 1.00 0.00 N ATOM 581 CA TYR A 42 8.087 -3.177 8.617 1.00 0.00 C ATOM 582 C TYR A 42 7.663 -3.787 7.282 1.00 0.00 C ATOM 583 O TYR A 42 6.593 -3.475 6.760 1.00 0.00 O ATOM 584 CB TYR A 42 7.777 -4.149 9.756 1.00 0.00 C ATOM 585 CG TYR A 42 6.307 -4.229 10.103 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.447 -5.049 9.382 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.779 -3.483 11.149 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.103 -5.124 9.695 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.436 -3.553 11.469 1.00 0.00 C ATOM 590 CZ TYR A 42 3.603 -4.374 10.739 1.00 0.00 C ATOM 591 OH TYR A 42 2.265 -4.446 11.054 1.00 0.00 O ATOM 0 H TYR A 42 6.478 -1.984 9.237 1.00 0.00 H new ATOM 0 HA TYR A 42 9.161 -2.993 8.588 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.131 -5.142 9.481 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.335 -3.846 10.642 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.835 -5.637 8.564 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.428 -2.838 11.722 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.448 -5.766 9.125 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.041 -2.968 12.286 1.00 0.00 H new ATOM 0 HH TYR A 42 2.076 -3.857 11.814 1.00 0.00 H new ATOM 601 N PRO A 43 8.502 -4.670 6.712 1.00 0.00 N ATOM 602 CA PRO A 43 8.209 -5.324 5.433 1.00 0.00 C ATOM 603 C PRO A 43 7.079 -6.343 5.548 1.00 0.00 C ATOM 604 O PRO A 43 6.523 -6.549 6.627 1.00 0.00 O ATOM 605 CB PRO A 43 9.524 -6.022 5.082 1.00 0.00 C ATOM 606 CG PRO A 43 10.190 -6.257 6.393 1.00 0.00 C ATOM 607 CD PRO A 43 9.799 -5.099 7.269 1.00 0.00 C ATOM 0 HA PRO A 43 7.874 -4.612 4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.346 -6.959 4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.140 -5.402 4.431 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.869 -7.203 6.830 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.272 -6.311 6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.708 -5.398 8.313 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.538 -4.298 7.230 1.00 0.00 H new ATOM 615 N GLY A 44 6.746 -6.977 4.429 1.00 0.00 N ATOM 616 CA GLY A 44 5.684 -7.966 4.425 1.00 0.00 C ATOM 617 C GLY A 44 4.353 -7.391 4.867 1.00 0.00 C ATOM 618 O GLY A 44 4.336 -6.240 5.353 1.00 0.00 O ATOM 619 OXT GLY A 44 3.327 -8.090 4.725 1.00 0.00 O ATOM 0 H GLY A 44 7.192 -6.824 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.582 -8.381 3.422 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.957 -8.790 5.084 1.00 0.00 H new