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 180:sc= -0.104 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00326 USER MOD Single : A 12 GLN : amide:sc= -0.113 K(o=-0.11,f=-2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= -0.84 (180deg=-2.91!) USER MOD Single : A 20 THR OG1 : rot 112:sc= 1.28 USER MOD Single : A 21 THR OG1 : rot -86:sc= 0.106 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0478 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.26 X(o=-0.26,f=0.022) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.964 USER MOD Single : A 36 SER OG : rot 180:sc= 0.24 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 -9.499 11.307 -0.845 1.00 0.00 N ATOM 43 CA CYS A 4 -9.508 10.211 -1.813 1.00 0.00 C ATOM 44 C CYS A 4 -8.506 9.119 -1.435 1.00 0.00 C ATOM 45 O CYS A 4 -8.249 8.206 -2.220 1.00 0.00 O ATOM 46 CB CYS A 4 -9.193 10.737 -3.214 1.00 0.00 C ATOM 47 SG CYS A 4 -10.661 10.990 -4.264 1.00 0.00 S ATOM 0 HA CYS A 4 -10.507 9.774 -1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.658 11.682 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.521 10.037 -3.710 1.00 0.00 H new ATOM 52 N THR A 5 -7.942 9.215 -0.236 1.00 0.00 N ATOM 53 CA THR A 5 -6.972 8.232 0.233 1.00 0.00 C ATOM 54 C THR A 5 -5.782 8.147 -0.718 1.00 0.00 C ATOM 55 O THR A 5 -5.782 7.353 -1.659 1.00 0.00 O ATOM 56 CB THR A 5 -7.630 6.858 0.367 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.030 6.988 0.544 1.00 0.00 O ATOM 58 CG2 THR A 5 -7.094 6.048 1.527 1.00 0.00 C ATOM 0 H THR A 5 -8.140 9.963 0.429 1.00 0.00 H new ATOM 0 HA THR A 5 -6.612 8.552 1.211 1.00 0.00 H new ATOM 0 HB THR A 5 -7.396 6.334 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.433 6.099 0.626 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.603 5.085 1.565 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.024 5.888 1.395 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.268 6.587 2.458 1.00 0.00 H new ATOM 66 N THR A 6 -4.770 8.971 -0.468 1.00 0.00 N ATOM 67 CA THR A 6 -3.575 8.989 -1.303 1.00 0.00 C ATOM 68 C THR A 6 -2.376 8.418 -0.553 1.00 0.00 C ATOM 69 O THR A 6 -2.277 8.544 0.668 1.00 0.00 O ATOM 70 CB THR A 6 -3.271 10.416 -1.765 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.560 11.347 -0.738 1.00 0.00 O ATOM 72 CG2 THR A 6 -4.056 10.827 -2.992 1.00 0.00 C ATOM 0 H THR A 6 -4.754 9.635 0.306 1.00 0.00 H new ATOM 0 HA THR A 6 -3.764 8.364 -2.176 1.00 0.00 H new ATOM 0 HB THR A 6 -2.210 10.420 -2.014 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.358 12.253 -1.052 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.794 11.849 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.818 10.157 -3.818 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.123 10.772 -2.777 1.00 0.00 H new ATOM 80 N GLY A 7 -1.468 7.790 -1.292 1.00 0.00 N ATOM 81 CA GLY A 7 -0.287 7.207 -0.682 1.00 0.00 C ATOM 82 C GLY A 7 0.275 6.056 -1.495 1.00 0.00 C ATOM 83 O GLY A 7 -0.100 5.873 -2.653 1.00 0.00 O ATOM 0 H GLY A 7 -1.529 7.674 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.477 7.976 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.535 6.854 0.319 1.00 0.00 H new ATOM 87 N PRO A 8 1.187 5.258 -0.914 1.00 0.00 N ATOM 88 CA PRO A 8 1.798 4.122 -1.602 1.00 0.00 C ATOM 89 C PRO A 8 0.946 2.857 -1.524 1.00 0.00 C ATOM 90 O PRO A 8 1.462 1.766 -1.279 1.00 0.00 O ATOM 91 CB PRO A 8 3.101 3.935 -0.833 1.00 0.00 C ATOM 92 CG PRO A 8 2.773 4.346 0.564 1.00 0.00 C ATOM 93 CD PRO A 8 1.700 5.404 0.462 1.00 0.00 C ATOM 0 HA PRO A 8 1.924 4.303 -2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.440 2.900 -0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.900 4.549 -1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.423 3.494 1.146 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.656 4.737 1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.913 5.248 1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.105 6.401 0.634 1.00 0.00 H new ATOM 101 N CYS A 9 -0.358 3.007 -1.737 1.00 0.00 N ATOM 102 CA CYS A 9 -1.276 1.873 -1.693 1.00 0.00 C ATOM 103 C CYS A 9 -2.696 2.309 -2.042 1.00 0.00 C ATOM 104 O CYS A 9 -3.667 1.805 -1.477 1.00 0.00 O ATOM 105 CB CYS A 9 -1.254 1.225 -0.308 1.00 0.00 C ATOM 106 SG CYS A 9 -2.087 -0.394 -0.232 1.00 0.00 S ATOM 0 H CYS A 9 -0.803 3.902 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.948 1.143 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.218 1.104 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.728 1.900 0.405 1.00 0.00 H new ATOM 111 N CYS A 10 -2.808 3.246 -2.977 1.00 0.00 N ATOM 112 CA CYS A 10 -4.108 3.751 -3.407 1.00 0.00 C ATOM 113 C CYS A 10 -4.211 3.731 -4.930 1.00 0.00 C ATOM 114 O CYS A 10 -3.206 3.856 -5.629 1.00 0.00 O ATOM 115 CB CYS A 10 -4.333 5.177 -2.891 1.00 0.00 C ATOM 116 SG CYS A 10 -3.514 5.546 -1.302 1.00 0.00 S ATOM 0 H CYS A 10 -2.013 3.672 -3.453 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.878 3.101 -2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.976 5.882 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.404 5.345 -2.781 1.00 0.00 H new ATOM 121 N ARG A 11 -5.429 3.572 -5.439 1.00 0.00 N ATOM 122 CA ARG A 11 -5.650 3.535 -6.880 1.00 0.00 C ATOM 123 C ARG A 11 -5.933 4.935 -7.426 1.00 0.00 C ATOM 124 O ARG A 11 -5.010 5.661 -7.797 1.00 0.00 O ATOM 125 CB ARG A 11 -6.801 2.582 -7.219 1.00 0.00 C ATOM 126 CG ARG A 11 -6.340 1.186 -7.605 1.00 0.00 C ATOM 127 CD ARG A 11 -7.280 0.120 -7.065 1.00 0.00 C ATOM 128 NE ARG A 11 -8.517 0.038 -7.838 1.00 0.00 N ATOM 129 CZ ARG A 11 -9.640 -0.517 -7.386 1.00 0.00 C ATOM 130 NH1 ARG A 11 -9.685 -1.042 -6.168 1.00 0.00 N ATOM 131 NH2 ARG A 11 -10.719 -0.548 -8.155 1.00 0.00 N ATOM 0 H ARG A 11 -6.274 3.467 -4.878 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.741 3.165 -7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.468 2.511 -6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.382 3.004 -8.039 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.284 1.107 -8.691 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.334 1.014 -7.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.778 -0.847 -7.081 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.517 0.339 -6.024 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.521 0.429 -8.780 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.857 -1.022 -5.573 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.548 -1.466 -5.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.689 -0.147 -9.092 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.579 -0.973 -7.809 1.00 0.00 H new ATOM 145 N GLN A 12 -7.207 5.312 -7.473 1.00 0.00 N ATOM 146 CA GLN A 12 -7.598 6.625 -7.974 1.00 0.00 C ATOM 147 C GLN A 12 -8.327 7.426 -6.899 1.00 0.00 C ATOM 148 O GLN A 12 -8.371 8.655 -6.952 1.00 0.00 O ATOM 149 CB GLN A 12 -8.490 6.477 -9.208 1.00 0.00 C ATOM 150 CG GLN A 12 -8.338 7.611 -10.208 1.00 0.00 C ATOM 151 CD GLN A 12 -9.537 7.745 -11.125 1.00 0.00 C ATOM 152 OE1 GLN A 12 -10.593 7.164 -10.874 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.380 8.512 -12.197 1.00 0.00 N ATOM 0 H GLN A 12 -7.986 4.727 -7.170 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.692 7.164 -8.250 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.258 5.534 -9.703 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.531 6.422 -8.889 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.191 8.547 -9.670 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.443 7.444 -10.808 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.487 8.975 -12.366 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.152 8.638 -12.851 1.00 0.00 H new ATOM 162 N CYS A 13 -8.899 6.723 -5.924 1.00 0.00 N ATOM 163 CA CYS A 13 -9.626 7.371 -4.839 1.00 0.00 C ATOM 164 C CYS A 13 -10.131 6.339 -3.834 1.00 0.00 C ATOM 165 O CYS A 13 -11.223 6.478 -3.282 1.00 0.00 O ATOM 166 CB CYS A 13 -10.803 8.176 -5.395 1.00 0.00 C ATOM 167 SG CYS A 13 -11.645 9.217 -4.158 1.00 0.00 S ATOM 0 H CYS A 13 -8.872 5.705 -5.865 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.942 8.048 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.444 8.811 -6.205 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.528 7.487 -5.828 1.00 0.00 H new ATOM 172 N LYS A 14 -9.331 5.304 -3.600 1.00 0.00 N ATOM 173 CA LYS A 14 -9.701 4.252 -2.662 1.00 0.00 C ATOM 174 C LYS A 14 -8.503 3.367 -2.336 1.00 0.00 C ATOM 175 O LYS A 14 -7.625 3.158 -3.173 1.00 0.00 O ATOM 176 CB LYS A 14 -10.836 3.402 -3.237 1.00 0.00 C ATOM 177 CG LYS A 14 -11.831 2.928 -2.191 1.00 0.00 C ATOM 178 CD LYS A 14 -12.962 2.130 -2.820 1.00 0.00 C ATOM 179 CE LYS A 14 -13.756 2.971 -3.806 1.00 0.00 C ATOM 180 NZ LYS A 14 -14.951 2.246 -4.319 1.00 0.00 N ATOM 0 H LYS A 14 -8.424 5.172 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.042 4.725 -1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.365 3.981 -3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.410 2.534 -3.740 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.318 2.313 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.241 3.788 -1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.553 1.258 -3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.626 1.760 -2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.072 3.895 -3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.115 3.252 -4.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.465 2.854 -4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.648 1.377 -4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.576 2.000 -3.525 1.00 0.00 H new ATOM 194 N LEU A 15 -8.476 2.848 -1.113 1.00 0.00 N ATOM 195 CA LEU A 15 -7.388 1.983 -0.671 1.00 0.00 C ATOM 196 C LEU A 15 -7.252 0.770 -1.586 1.00 0.00 C ATOM 197 O LEU A 15 -8.194 -0.005 -1.751 1.00 0.00 O ATOM 198 CB LEU A 15 -7.628 1.529 0.771 1.00 0.00 C ATOM 199 CG LEU A 15 -6.443 1.729 1.718 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.926 2.170 3.092 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.621 0.452 1.821 1.00 0.00 C ATOM 0 H LEU A 15 -9.196 3.012 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.459 2.552 -0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.487 2.070 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.893 0.472 0.764 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.806 2.514 1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.069 2.307 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.469 3.111 3.002 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.586 1.408 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.782 0.613 2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.247 -0.354 2.203 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.244 0.182 0.835 1.00 0.00 H new ATOM 213 N LYS A 16 -6.073 0.611 -2.179 1.00 0.00 N ATOM 214 CA LYS A 16 -5.815 -0.508 -3.078 1.00 0.00 C ATOM 215 C LYS A 16 -6.036 -1.841 -2.364 1.00 0.00 C ATOM 216 O LYS A 16 -5.860 -1.940 -1.150 1.00 0.00 O ATOM 217 CB LYS A 16 -4.386 -0.433 -3.622 1.00 0.00 C ATOM 218 CG LYS A 16 -4.315 -0.393 -5.140 1.00 0.00 C ATOM 219 CD LYS A 16 -3.208 0.531 -5.623 1.00 0.00 C ATOM 220 CE LYS A 16 -2.503 -0.032 -6.847 1.00 0.00 C ATOM 221 NZ LYS A 16 -1.022 -0.013 -6.693 1.00 0.00 N ATOM 0 H LYS A 16 -5.282 1.242 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.515 -0.444 -3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.899 0.456 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.823 -1.295 -3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.144 -1.399 -5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.271 -0.057 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.627 1.508 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.484 0.682 -4.822 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.837 -1.055 -7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.784 0.548 -7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.616 -0.865 -7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.635 0.833 -7.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.778 0.006 -5.682 1.00 0.00 H new ATOM 235 N PRO A 17 -6.426 -2.887 -3.112 1.00 0.00 N ATOM 236 CA PRO A 17 -6.669 -4.218 -2.544 1.00 0.00 C ATOM 237 C PRO A 17 -5.399 -4.852 -1.991 1.00 0.00 C ATOM 238 O PRO A 17 -4.301 -4.612 -2.493 1.00 0.00 O ATOM 239 CB PRO A 17 -7.199 -5.028 -3.731 1.00 0.00 C ATOM 240 CG PRO A 17 -6.698 -4.313 -4.938 1.00 0.00 C ATOM 241 CD PRO A 17 -6.658 -2.858 -4.567 1.00 0.00 C ATOM 0 HA PRO A 17 -7.358 -4.178 -1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.836 -6.055 -3.702 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.288 -5.074 -3.723 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.708 -4.671 -5.222 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.354 -4.481 -5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.861 -2.331 -5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.592 -2.353 -4.816 1.00 0.00 H new ATOM 249 N ALA A 18 -5.559 -5.665 -0.951 1.00 0.00 N ATOM 250 CA ALA A 18 -4.427 -6.339 -0.321 1.00 0.00 C ATOM 251 C ALA A 18 -3.588 -7.089 -1.352 1.00 0.00 C ATOM 252 O ALA A 18 -4.084 -7.466 -2.414 1.00 0.00 O ATOM 253 CB ALA A 18 -4.917 -7.294 0.757 1.00 0.00 C ATOM 0 H ALA A 18 -6.462 -5.874 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.795 -5.580 0.139 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.063 -7.790 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.466 -6.736 1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.573 -8.041 0.310 1.00 0.00 H new ATOM 259 N GLY A 19 -2.316 -7.298 -1.033 1.00 0.00 N ATOM 260 CA GLY A 19 -1.429 -7.999 -1.943 1.00 0.00 C ATOM 261 C GLY A 19 -0.637 -7.054 -2.826 1.00 0.00 C ATOM 262 O GLY A 19 0.404 -7.427 -3.368 1.00 0.00 O ATOM 0 H GLY A 19 -1.883 -6.995 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.740 -8.618 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.015 -8.672 -2.570 1.00 0.00 H new ATOM 266 N THR A 20 -1.130 -5.827 -2.973 1.00 0.00 N ATOM 267 CA THR A 20 -0.460 -4.828 -3.796 1.00 0.00 C ATOM 268 C THR A 20 0.830 -4.355 -3.135 1.00 0.00 C ATOM 269 O THR A 20 0.802 -3.702 -2.092 1.00 0.00 O ATOM 270 CB THR A 20 -1.387 -3.636 -4.043 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.672 -4.076 -4.445 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.873 -2.688 -5.104 1.00 0.00 C ATOM 0 H THR A 20 -1.991 -5.502 -2.533 1.00 0.00 H new ATOM 0 HA THR A 20 -0.209 -5.289 -4.751 1.00 0.00 H new ATOM 0 HB THR A 20 -1.431 -3.102 -3.094 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.321 -3.880 -3.738 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.578 -1.866 -5.229 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.096 -2.292 -4.800 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.767 -3.222 -6.048 1.00 0.00 H new ATOM 280 N THR A 21 1.961 -4.689 -3.748 1.00 0.00 N ATOM 281 CA THR A 21 3.262 -4.299 -3.217 1.00 0.00 C ATOM 282 C THR A 21 3.554 -2.833 -3.521 1.00 0.00 C ATOM 283 O THR A 21 3.325 -2.361 -4.635 1.00 0.00 O ATOM 284 CB THR A 21 4.365 -5.187 -3.800 1.00 0.00 C ATOM 285 OG1 THR A 21 3.818 -6.175 -4.656 1.00 0.00 O ATOM 286 CG2 THR A 21 5.180 -5.899 -2.742 1.00 0.00 C ATOM 0 H THR A 21 2.003 -5.229 -4.613 1.00 0.00 H new ATOM 0 HA THR A 21 3.240 -4.429 -2.135 1.00 0.00 H new ATOM 0 HB THR A 21 5.019 -4.509 -4.348 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.544 -6.952 -4.125 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.944 -6.511 -3.222 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.658 -5.164 -2.095 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.526 -6.536 -2.146 1.00 0.00 H new ATOM 294 N CYS A 22 4.062 -2.117 -2.523 1.00 0.00 N ATOM 295 CA CYS A 22 4.386 -0.704 -2.683 1.00 0.00 C ATOM 296 C CYS A 22 5.895 -0.498 -2.769 1.00 0.00 C ATOM 297 O CYS A 22 6.370 0.413 -3.446 1.00 0.00 O ATOM 298 CB CYS A 22 3.815 0.107 -1.519 1.00 0.00 C ATOM 299 SG CYS A 22 4.539 -0.306 0.102 1.00 0.00 S ATOM 0 H CYS A 22 4.258 -2.492 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 22 3.936 -0.357 -3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.974 1.167 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.737 -0.051 -1.474 1.00 0.00 H new ATOM 304 N TRP A 23 6.644 -1.352 -2.078 1.00 0.00 N ATOM 305 CA TRP A 23 8.099 -1.264 -2.077 1.00 0.00 C ATOM 306 C TRP A 23 8.729 -2.653 -2.043 1.00 0.00 C ATOM 307 O TRP A 23 8.755 -3.308 -1.001 1.00 0.00 O ATOM 308 CB TRP A 23 8.581 -0.444 -0.879 1.00 0.00 C ATOM 309 CG TRP A 23 9.818 0.352 -1.161 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.901 1.510 -1.881 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.150 0.050 -0.731 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.203 1.945 -1.925 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.989 1.066 -1.226 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.714 -0.981 0.025 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.361 1.080 -0.988 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.076 -0.966 0.260 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.886 0.059 -0.245 1.00 0.00 C ATOM 0 H TRP A 23 6.267 -2.112 -1.512 1.00 0.00 H new ATOM 0 HA TRP A 23 8.408 -0.767 -2.997 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.785 0.233 -0.568 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.773 -1.116 -0.042 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.065 2.010 -2.347 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.532 2.785 -2.400 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.097 -1.775 0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.988 1.869 -1.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.523 -1.758 0.843 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.947 0.043 -0.043 1.00 0.00 H new ATOM 328 N ARG A 24 9.234 -3.096 -3.189 1.00 0.00 N ATOM 329 CA ARG A 24 9.864 -4.407 -3.291 1.00 0.00 C ATOM 330 C ARG A 24 11.071 -4.360 -4.221 1.00 0.00 C ATOM 331 O ARG A 24 11.024 -3.744 -5.286 1.00 0.00 O ATOM 332 CB ARG A 24 8.856 -5.442 -3.795 1.00 0.00 C ATOM 333 CG ARG A 24 8.354 -5.166 -5.203 1.00 0.00 C ATOM 334 CD ARG A 24 7.470 -6.294 -5.709 1.00 0.00 C ATOM 335 NE ARG A 24 7.678 -6.556 -7.131 1.00 0.00 N ATOM 336 CZ ARG A 24 7.302 -7.678 -7.741 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.700 -8.644 -7.057 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.529 -7.836 -9.038 1.00 0.00 N ATOM 0 H ARG A 24 9.219 -2.566 -4.061 1.00 0.00 H new ATOM 0 HA ARG A 24 10.206 -4.697 -2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.318 -6.429 -3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.005 -5.470 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.795 -4.231 -5.214 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.203 -5.038 -5.875 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.677 -7.200 -5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.424 -6.040 -5.536 1.00 0.00 H new ATOM 0 HE ARG A 24 8.138 -5.837 -7.689 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.523 -8.528 -6.059 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.414 -9.502 -7.530 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.992 -7.098 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.241 -8.696 -9.505 1.00 0.00 H new ATOM 352 N THR A 25 12.153 -5.015 -3.812 1.00 0.00 N ATOM 353 CA THR A 25 13.373 -5.049 -4.610 1.00 0.00 C ATOM 354 C THR A 25 13.983 -6.447 -4.613 1.00 0.00 C ATOM 355 O THR A 25 15.203 -6.603 -4.564 1.00 0.00 O ATOM 356 CB THR A 25 14.387 -4.038 -4.071 1.00 0.00 C ATOM 357 OG1 THR A 25 14.438 -4.085 -2.656 1.00 0.00 O ATOM 358 CG2 THR A 25 14.081 -2.611 -4.471 1.00 0.00 C ATOM 0 H THR A 25 12.210 -5.529 -2.933 1.00 0.00 H new ATOM 0 HA THR A 25 13.115 -4.784 -5.635 1.00 0.00 H new ATOM 0 HB THR A 25 15.342 -4.325 -4.511 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.093 -3.433 -2.330 1.00 0.00 H new ATOM 0 HG21 THR A 25 14.839 -1.946 -4.056 1.00 0.00 H new ATOM 0 HG22 THR A 25 14.083 -2.529 -5.558 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.101 -2.328 -4.088 1.00 0.00 H new ATOM 366 N SER A 26 13.126 -7.461 -4.671 1.00 0.00 N ATOM 367 CA SER A 26 13.580 -8.846 -4.681 1.00 0.00 C ATOM 368 C SER A 26 14.359 -9.172 -3.410 1.00 0.00 C ATOM 369 O SER A 26 15.328 -9.930 -3.442 1.00 0.00 O ATOM 370 CB SER A 26 14.451 -9.111 -5.910 1.00 0.00 C ATOM 371 OG SER A 26 13.945 -8.437 -7.049 1.00 0.00 O ATOM 0 H SER A 26 12.113 -7.349 -4.712 1.00 0.00 H new ATOM 0 HA SER A 26 12.702 -9.490 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.472 -8.783 -5.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.492 -10.182 -6.106 1.00 0.00 H new ATOM 0 HG SER A 26 14.520 -8.621 -7.821 1.00 0.00 H new ATOM 377 N VAL A 27 13.927 -8.595 -2.294 1.00 0.00 N ATOM 378 CA VAL A 27 14.584 -8.824 -1.012 1.00 0.00 C ATOM 379 C VAL A 27 13.649 -8.509 0.149 1.00 0.00 C ATOM 380 O VAL A 27 13.559 -9.269 1.113 1.00 0.00 O ATOM 381 CB VAL A 27 15.861 -7.974 -0.874 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.974 -8.537 -1.743 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.577 -6.523 -1.230 1.00 0.00 C ATOM 0 H VAL A 27 13.125 -7.966 -2.251 1.00 0.00 H new ATOM 0 HA VAL A 27 14.855 -9.879 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 27 16.190 -8.011 0.164 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.868 -7.923 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.195 -9.559 -1.435 1.00 0.00 H new ATOM 0 HG13 VAL A 27 16.658 -8.533 -2.786 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.491 -5.938 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.222 -6.464 -2.259 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.814 -6.126 -0.560 1.00 0.00 H new ATOM 393 N SER A 28 12.955 -7.383 0.047 1.00 0.00 N ATOM 394 CA SER A 28 12.023 -6.961 1.087 1.00 0.00 C ATOM 395 C SER A 28 10.700 -6.506 0.480 1.00 0.00 C ATOM 396 O SER A 28 10.445 -5.309 0.346 1.00 0.00 O ATOM 397 CB SER A 28 12.632 -5.830 1.918 1.00 0.00 C ATOM 398 OG SER A 28 13.359 -6.342 3.021 1.00 0.00 O ATOM 0 H SER A 28 13.019 -6.744 -0.746 1.00 0.00 H new ATOM 0 HA SER A 28 11.830 -7.816 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.291 -5.229 1.292 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.841 -5.170 2.274 1.00 0.00 H new ATOM 0 HG SER A 28 13.740 -5.599 3.535 1.00 0.00 H new ATOM 404 N SER A 29 9.861 -7.470 0.114 1.00 0.00 N ATOM 405 CA SER A 29 8.563 -7.168 -0.479 1.00 0.00 C ATOM 406 C SER A 29 7.611 -6.588 0.561 1.00 0.00 C ATOM 407 O SER A 29 7.507 -7.100 1.676 1.00 0.00 O ATOM 408 CB SER A 29 7.956 -8.429 -1.097 1.00 0.00 C ATOM 409 OG SER A 29 8.810 -8.975 -2.087 1.00 0.00 O ATOM 0 H SER A 29 10.056 -8.466 0.217 1.00 0.00 H new ATOM 0 HA SER A 29 8.713 -6.424 -1.262 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.778 -9.170 -0.318 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.988 -8.191 -1.538 1.00 0.00 H new ATOM 0 HG SER A 29 8.400 -9.781 -2.465 1.00 0.00 H new ATOM 415 N HIS A 30 6.917 -5.518 0.189 1.00 0.00 N ATOM 416 CA HIS A 30 5.972 -4.867 1.090 1.00 0.00 C ATOM 417 C HIS A 30 4.564 -4.879 0.503 1.00 0.00 C ATOM 418 O HIS A 30 4.107 -3.885 -0.060 1.00 0.00 O ATOM 419 CB HIS A 30 6.409 -3.428 1.368 1.00 0.00 C ATOM 420 CG HIS A 30 7.431 -3.313 2.456 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.846 -2.104 2.975 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.124 -4.264 3.126 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.749 -2.317 3.915 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.935 -3.619 4.026 1.00 0.00 N ATOM 0 H HIS A 30 6.991 -5.083 -0.730 1.00 0.00 H new ATOM 0 HA HIS A 30 5.960 -5.423 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.814 -2.997 0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.534 -2.837 1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.052 -5.332 2.979 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.250 -1.555 4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.578 -4.072 4.676 1.00 0.00 H new ATOM 433 N TYR A 31 3.881 -6.011 0.639 1.00 0.00 N ATOM 434 CA TYR A 31 2.525 -6.153 0.122 1.00 0.00 C ATOM 435 C TYR A 31 1.549 -5.286 0.911 1.00 0.00 C ATOM 436 O TYR A 31 1.832 -4.885 2.040 1.00 0.00 O ATOM 437 CB TYR A 31 2.085 -7.617 0.179 1.00 0.00 C ATOM 438 CG TYR A 31 3.002 -8.554 -0.575 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.709 -9.549 0.090 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.160 -8.445 -1.950 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.547 -10.407 -0.595 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.997 -9.300 -2.643 1.00 0.00 C ATOM 443 CZ TYR A 31 4.688 -10.279 -1.961 1.00 0.00 C ATOM 444 OH TYR A 31 5.522 -11.132 -2.646 1.00 0.00 O ATOM 0 H TYR A 31 4.245 -6.843 1.103 1.00 0.00 H new ATOM 0 HA TYR A 31 2.522 -5.820 -0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.034 -7.932 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.078 -7.701 -0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.601 -9.653 1.160 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.620 -7.679 -2.487 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.089 -11.175 -0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.109 -9.202 -3.713 1.00 0.00 H new ATOM 0 HH TYR A 31 5.507 -10.908 -3.600 1.00 0.00 H new ATOM 454 N CYS A 32 0.399 -5.000 0.309 1.00 0.00 N ATOM 455 CA CYS A 32 -0.618 -4.181 0.955 1.00 0.00 C ATOM 456 C CYS A 32 -1.612 -5.051 1.718 1.00 0.00 C ATOM 457 O CYS A 32 -1.956 -6.148 1.279 1.00 0.00 O ATOM 458 CB CYS A 32 -1.356 -3.334 -0.083 1.00 0.00 C ATOM 459 SG CYS A 32 -0.569 -1.728 -0.427 1.00 0.00 S ATOM 0 H CYS A 32 0.149 -5.324 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.120 -3.520 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.427 -3.898 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.375 -3.161 0.263 1.00 0.00 H new ATOM 464 N THR A 33 -2.070 -4.554 2.862 1.00 0.00 N ATOM 465 CA THR A 33 -3.025 -5.288 3.684 1.00 0.00 C ATOM 466 C THR A 33 -4.457 -4.831 3.409 1.00 0.00 C ATOM 467 O THR A 33 -5.383 -5.202 4.131 1.00 0.00 O ATOM 468 CB THR A 33 -2.698 -5.104 5.167 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.140 -3.839 5.625 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.220 -5.213 5.474 1.00 0.00 C ATOM 0 H THR A 33 -1.796 -3.647 3.241 1.00 0.00 H new ATOM 0 HA THR A 33 -2.947 -6.344 3.426 1.00 0.00 H new ATOM 0 HB THR A 33 -3.218 -5.914 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.923 -3.741 6.576 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.059 -5.073 6.543 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.859 -6.198 5.179 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.676 -4.447 4.921 1.00 0.00 H new ATOM 478 N GLY A 34 -4.636 -4.026 2.363 1.00 0.00 N ATOM 479 CA GLY A 34 -5.960 -3.537 2.019 1.00 0.00 C ATOM 480 C GLY A 34 -6.688 -2.928 3.203 1.00 0.00 C ATOM 481 O GLY A 34 -7.918 -2.905 3.239 1.00 0.00 O ATOM 0 H GLY A 34 -3.888 -3.705 1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.873 -2.791 1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.553 -4.359 1.617 1.00 0.00 H new ATOM 485 N ARG A 35 -5.926 -2.435 4.175 1.00 0.00 N ATOM 486 CA ARG A 35 -6.508 -1.825 5.366 1.00 0.00 C ATOM 487 C ARG A 35 -6.170 -0.340 5.441 1.00 0.00 C ATOM 488 O ARG A 35 -6.985 0.472 5.879 1.00 0.00 O ATOM 489 CB ARG A 35 -6.009 -2.537 6.625 1.00 0.00 C ATOM 490 CG ARG A 35 -6.878 -3.711 7.045 1.00 0.00 C ATOM 491 CD ARG A 35 -6.913 -3.865 8.556 1.00 0.00 C ATOM 492 NE ARG A 35 -8.159 -4.474 9.016 1.00 0.00 N ATOM 493 CZ ARG A 35 -9.307 -3.811 9.141 1.00 0.00 C ATOM 494 NH1 ARG A 35 -9.371 -2.520 8.843 1.00 0.00 N ATOM 495 NH2 ARG A 35 -10.393 -4.442 9.566 1.00 0.00 N ATOM 0 H ARG A 35 -4.906 -2.446 4.161 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.591 -1.929 5.302 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.993 -2.891 6.453 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.962 -1.819 7.444 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.891 -3.568 6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.497 -4.627 6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.070 -4.477 8.878 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.793 -2.887 9.023 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.149 -5.465 9.255 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.538 -2.030 8.516 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.253 -2.017 8.941 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.349 -5.435 9.797 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.273 -3.935 9.662 1.00 0.00 H new ATOM 509 N SER A 36 -4.963 0.010 5.010 1.00 0.00 N ATOM 510 CA SER A 36 -4.517 1.398 5.029 1.00 0.00 C ATOM 511 C SER A 36 -3.715 1.728 3.774 1.00 0.00 C ATOM 512 O SER A 36 -3.005 0.878 3.237 1.00 0.00 O ATOM 513 CB SER A 36 -3.670 1.666 6.274 1.00 0.00 C ATOM 514 OG SER A 36 -2.933 2.870 6.140 1.00 0.00 O ATOM 0 H SER A 36 -4.276 -0.649 4.643 1.00 0.00 H new ATOM 0 HA SER A 36 -5.399 2.037 5.054 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.315 1.726 7.151 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.986 0.833 6.438 1.00 0.00 H new ATOM 0 HG SER A 36 -2.401 3.020 6.949 1.00 0.00 H new ATOM 520 N CYS A 37 -3.832 2.970 3.314 1.00 0.00 N ATOM 521 CA CYS A 37 -3.116 3.413 2.123 1.00 0.00 C ATOM 522 C CYS A 37 -1.624 3.572 2.411 1.00 0.00 C ATOM 523 O CYS A 37 -0.802 3.567 1.495 1.00 0.00 O ATOM 524 CB CYS A 37 -3.696 4.735 1.614 1.00 0.00 C ATOM 525 SG CYS A 37 -4.654 4.579 0.071 1.00 0.00 S ATOM 0 H CYS A 37 -4.415 3.686 3.747 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.238 2.652 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.337 5.160 2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.880 5.440 1.453 1.00 0.00 H new ATOM 530 N GLU A 38 -1.280 3.713 3.689 1.00 0.00 N ATOM 531 CA GLU A 38 0.112 3.872 4.092 1.00 0.00 C ATOM 532 C GLU A 38 0.738 2.521 4.424 1.00 0.00 C ATOM 533 O GLU A 38 0.321 1.848 5.366 1.00 0.00 O ATOM 534 CB GLU A 38 0.212 4.805 5.300 1.00 0.00 C ATOM 535 CG GLU A 38 0.245 6.279 4.930 1.00 0.00 C ATOM 536 CD GLU A 38 1.210 7.073 5.788 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.639 8.161 5.348 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.535 6.609 6.901 1.00 0.00 O ATOM 0 H GLU A 38 -1.946 3.720 4.461 1.00 0.00 H new ATOM 0 HA GLU A 38 0.659 4.311 3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.637 4.624 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.112 4.560 5.864 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.528 6.381 3.882 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.756 6.698 5.032 1.00 0.00 H new ATOM 545 N CYS A 39 1.741 2.132 3.644 1.00 0.00 N ATOM 546 CA CYS A 39 2.425 0.861 3.855 1.00 0.00 C ATOM 547 C CYS A 39 3.055 0.805 5.245 1.00 0.00 C ATOM 548 O CYS A 39 3.466 1.829 5.791 1.00 0.00 O ATOM 549 CB CYS A 39 3.499 0.652 2.785 1.00 0.00 C ATOM 550 SG CYS A 39 2.942 -0.328 1.354 1.00 0.00 S ATOM 0 H CYS A 39 2.098 2.678 2.860 1.00 0.00 H new ATOM 0 HA CYS A 39 1.687 0.063 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.841 1.626 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.357 0.157 3.239 1.00 0.00 H new ATOM 555 N PRO A 40 3.139 -0.399 5.838 1.00 0.00 N ATOM 556 CA PRO A 40 3.723 -0.584 7.170 1.00 0.00 C ATOM 557 C PRO A 40 5.235 -0.384 7.172 1.00 0.00 C ATOM 558 O PRO A 40 5.844 -0.173 6.124 1.00 0.00 O ATOM 559 CB PRO A 40 3.374 -2.033 7.512 1.00 0.00 C ATOM 560 CG PRO A 40 3.228 -2.709 6.193 1.00 0.00 C ATOM 561 CD PRO A 40 2.672 -1.672 5.256 1.00 0.00 C ATOM 0 HA PRO A 40 3.340 0.141 7.888 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.157 -2.498 8.111 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.453 -2.092 8.091 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.188 -3.082 5.837 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.560 -3.567 6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.042 -1.809 4.240 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.584 -1.716 5.208 1.00 0.00 H new ATOM 569 N SER A 41 5.834 -0.453 8.357 1.00 0.00 N ATOM 570 CA SER A 41 7.275 -0.281 8.496 1.00 0.00 C ATOM 571 C SER A 41 7.945 -1.594 8.888 1.00 0.00 C ATOM 572 O SER A 41 8.958 -1.601 9.588 1.00 0.00 O ATOM 573 CB SER A 41 7.583 0.794 9.540 1.00 0.00 C ATOM 574 OG SER A 41 6.550 1.762 9.596 1.00 0.00 O ATOM 0 H SER A 41 5.343 -0.627 9.234 1.00 0.00 H new ATOM 0 HA SER A 41 7.673 0.035 7.531 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.704 0.330 10.519 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.528 1.280 9.298 1.00 0.00 H new ATOM 0 HG SER A 41 6.770 2.437 10.272 1.00 0.00 H new ATOM 580 N TYR A 42 7.373 -2.703 8.433 1.00 0.00 N ATOM 581 CA TYR A 42 7.914 -4.023 8.736 1.00 0.00 C ATOM 582 C TYR A 42 7.703 -4.981 7.566 1.00 0.00 C ATOM 583 O TYR A 42 6.803 -4.787 6.749 1.00 0.00 O ATOM 584 CB TYR A 42 7.259 -4.588 9.998 1.00 0.00 C ATOM 585 CG TYR A 42 5.749 -4.517 9.981 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.081 -3.403 10.474 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.991 -5.564 9.471 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.701 -3.335 10.460 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.611 -5.503 9.453 1.00 0.00 C ATOM 590 CZ TYR A 42 2.971 -4.387 9.949 1.00 0.00 C ATOM 591 OH TYR A 42 1.597 -4.323 9.934 1.00 0.00 O ATOM 0 H TYR A 42 6.534 -2.714 7.853 1.00 0.00 H new ATOM 0 HA TYR A 42 8.985 -3.918 8.907 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.564 -5.627 10.121 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.630 -4.042 10.865 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.650 -2.577 10.875 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.489 -6.440 9.082 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.197 -2.462 10.847 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.036 -6.325 9.053 1.00 0.00 H new ATOM 0 HH TYR A 42 1.236 -5.145 9.541 1.00 0.00 H new ATOM 601 N PRO A 43 8.534 -6.033 7.471 1.00 0.00 N ATOM 602 CA PRO A 43 8.434 -7.023 6.394 1.00 0.00 C ATOM 603 C PRO A 43 7.188 -7.893 6.523 1.00 0.00 C ATOM 604 O PRO A 43 6.402 -7.735 7.457 1.00 0.00 O ATOM 605 CB PRO A 43 9.697 -7.869 6.569 1.00 0.00 C ATOM 606 CG PRO A 43 10.051 -7.729 8.009 1.00 0.00 C ATOM 607 CD PRO A 43 9.635 -6.340 8.405 1.00 0.00 C ATOM 0 HA PRO A 43 8.354 -6.553 5.414 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.515 -8.911 6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.503 -7.514 5.927 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.536 -8.477 8.612 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.120 -7.875 8.164 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.304 -6.300 9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.456 -5.631 8.305 1.00 0.00 H new ATOM 615 N GLY A 44 7.015 -8.813 5.579 1.00 0.00 N ATOM 616 CA GLY A 44 5.863 -9.694 5.606 1.00 0.00 C ATOM 617 C GLY A 44 6.213 -11.093 6.073 1.00 0.00 C ATOM 618 O GLY A 44 5.439 -11.665 6.869 1.00 0.00 O ATOM 619 OXT GLY A 44 7.262 -11.618 5.642 1.00 0.00 O ATOM 0 H GLY A 44 7.652 -8.964 4.797 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.104 -9.274 6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.426 -9.746 4.609 1.00 0.00 H new