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 30 HIS : no HE2:sc= -2.19 X(o=-2,f=-2.3) USER MOD Set 1.2: A 41 SER OG : rot -57:sc= 0.238 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 6 THR OG1 : rot -59:sc= 0.104 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 81:sc= 0.175 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 25 THR OG1 : rot -164:sc= 0.196 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 -103:sc= 0.0565 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -12:sc= 1.06 USER MOD Single : A 36 SER OG : rot -8:sc= 1.04 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -10.343 9.924 0.682 1.00 0.00 N ATOM 43 CA CYS A 4 -9.868 9.178 -0.478 1.00 0.00 C ATOM 44 C CYS A 4 -8.520 8.523 -0.187 1.00 0.00 C ATOM 45 O CYS A 4 -8.264 7.392 -0.600 1.00 0.00 O ATOM 46 CB CYS A 4 -9.783 10.106 -1.704 1.00 0.00 C ATOM 47 SG CYS A 4 -8.097 10.630 -2.173 1.00 0.00 S ATOM 0 HA CYS A 4 -10.580 8.382 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -10.238 9.599 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.380 10.996 -1.507 1.00 0.00 H new ATOM 52 N THR A 5 -7.662 9.242 0.529 1.00 0.00 N ATOM 53 CA THR A 5 -6.339 8.735 0.880 1.00 0.00 C ATOM 54 C THR A 5 -5.475 8.565 -0.365 1.00 0.00 C ATOM 55 O THR A 5 -5.714 7.676 -1.182 1.00 0.00 O ATOM 56 CB THR A 5 -6.457 7.401 1.620 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.744 7.258 2.195 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.440 7.240 2.729 1.00 0.00 C ATOM 0 H THR A 5 -7.859 10.180 0.879 1.00 0.00 H new ATOM 0 HA THR A 5 -5.862 9.463 1.536 1.00 0.00 H new ATOM 0 HB THR A 5 -6.274 6.636 0.866 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.800 6.398 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.579 6.273 3.213 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.435 7.296 2.312 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.573 8.035 3.463 1.00 0.00 H new ATOM 66 N THR A 6 -4.471 9.425 -0.504 1.00 0.00 N ATOM 67 CA THR A 6 -3.571 9.371 -1.651 1.00 0.00 C ATOM 68 C THR A 6 -2.153 9.016 -1.213 1.00 0.00 C ATOM 69 O THR A 6 -1.599 9.634 -0.304 1.00 0.00 O ATOM 70 CB THR A 6 -3.569 10.712 -2.390 1.00 0.00 C ATOM 71 OG1 THR A 6 -4.655 11.520 -1.971 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.661 10.565 -3.894 1.00 0.00 C ATOM 0 H THR A 6 -4.260 10.167 0.163 1.00 0.00 H new ATOM 0 HA THR A 6 -3.929 8.594 -2.326 1.00 0.00 H new ATOM 0 HB THR A 6 -2.614 11.176 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.498 11.053 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.655 11.552 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.809 9.989 -4.256 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.585 10.048 -4.153 1.00 0.00 H new ATOM 80 N GLY A 7 -1.571 8.016 -1.868 1.00 0.00 N ATOM 81 CA GLY A 7 -0.224 7.595 -1.534 1.00 0.00 C ATOM 82 C GLY A 7 0.215 6.375 -2.323 1.00 0.00 C ATOM 83 O GLY A 7 -0.454 5.978 -3.277 1.00 0.00 O ATOM 0 H GLY A 7 -2.009 7.490 -2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.468 8.416 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.170 7.374 -0.468 1.00 0.00 H new ATOM 87 N PRO A 8 1.345 5.754 -1.946 1.00 0.00 N ATOM 88 CA PRO A 8 1.863 4.568 -2.635 1.00 0.00 C ATOM 89 C PRO A 8 1.016 3.327 -2.372 1.00 0.00 C ATOM 90 O PRO A 8 0.979 2.405 -3.188 1.00 0.00 O ATOM 91 CB PRO A 8 3.262 4.396 -2.042 1.00 0.00 C ATOM 92 CG PRO A 8 3.178 5.017 -0.691 1.00 0.00 C ATOM 93 CD PRO A 8 2.207 6.160 -0.819 1.00 0.00 C ATOM 0 HA PRO A 8 1.856 4.691 -3.718 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.538 3.344 -1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.016 4.887 -2.657 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.835 4.295 0.050 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.155 5.370 -0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.632 6.302 0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.719 7.101 -1.023 1.00 0.00 H new ATOM 101 N CYS A 9 0.340 3.308 -1.228 1.00 0.00 N ATOM 102 CA CYS A 9 -0.505 2.177 -0.859 1.00 0.00 C ATOM 103 C CYS A 9 -1.976 2.454 -1.170 1.00 0.00 C ATOM 104 O CYS A 9 -2.857 1.700 -0.757 1.00 0.00 O ATOM 105 CB CYS A 9 -0.336 1.857 0.627 1.00 0.00 C ATOM 106 SG CYS A 9 -1.158 0.319 1.158 1.00 0.00 S ATOM 0 H CYS A 9 0.360 4.062 -0.541 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.191 1.318 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.728 1.784 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.730 2.687 1.213 1.00 0.00 H new ATOM 111 N CYS A 10 -2.239 3.536 -1.900 1.00 0.00 N ATOM 112 CA CYS A 10 -3.605 3.899 -2.260 1.00 0.00 C ATOM 113 C CYS A 10 -3.803 3.841 -3.771 1.00 0.00 C ATOM 114 O CYS A 10 -2.905 4.186 -4.539 1.00 0.00 O ATOM 115 CB CYS A 10 -3.936 5.301 -1.747 1.00 0.00 C ATOM 116 SG CYS A 10 -4.054 5.420 0.067 1.00 0.00 S ATOM 0 H CYS A 10 -1.525 4.174 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.279 3.180 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.171 5.994 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.882 5.622 -2.184 1.00 0.00 H new ATOM 121 N ARG A 11 -4.986 3.404 -4.191 1.00 0.00 N ATOM 122 CA ARG A 11 -5.303 3.302 -5.610 1.00 0.00 C ATOM 123 C ARG A 11 -6.046 4.545 -6.090 1.00 0.00 C ATOM 124 O ARG A 11 -7.256 4.668 -5.903 1.00 0.00 O ATOM 125 CB ARG A 11 -6.147 2.055 -5.878 1.00 0.00 C ATOM 126 CG ARG A 11 -6.197 1.658 -7.344 1.00 0.00 C ATOM 127 CD ARG A 11 -6.843 0.294 -7.530 1.00 0.00 C ATOM 128 NE ARG A 11 -7.035 -0.033 -8.941 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.048 -0.390 -9.760 1.00 0.00 C ATOM 130 NH1 ARG A 11 -4.800 -0.466 -9.313 1.00 0.00 N ATOM 131 NH2 ARG A 11 -6.309 -0.671 -11.029 1.00 0.00 N ATOM 0 H ARG A 11 -5.741 3.115 -3.568 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.366 3.223 -6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.746 1.224 -5.298 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.162 2.230 -5.523 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.756 2.406 -7.906 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.187 1.642 -7.752 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.220 -0.469 -7.063 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.806 0.276 -7.019 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.980 0.015 -9.321 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.594 -0.250 -8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.048 -0.740 -9.945 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.266 -0.614 -11.378 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.553 -0.945 -11.657 1.00 0.00 H new ATOM 145 N GLN A 12 -5.311 5.466 -6.709 1.00 0.00 N ATOM 146 CA GLN A 12 -5.896 6.704 -7.216 1.00 0.00 C ATOM 147 C GLN A 12 -6.327 7.611 -6.070 1.00 0.00 C ATOM 148 O GLN A 12 -5.744 8.673 -5.850 1.00 0.00 O ATOM 149 CB GLN A 12 -7.093 6.400 -8.122 1.00 0.00 C ATOM 150 CG GLN A 12 -7.193 7.322 -9.327 1.00 0.00 C ATOM 151 CD GLN A 12 -7.979 6.706 -10.467 1.00 0.00 C ATOM 152 OE1 GLN A 12 -9.194 6.881 -10.564 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.288 5.980 -11.339 1.00 0.00 N ATOM 0 H GLN A 12 -4.308 5.378 -6.872 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.134 7.222 -7.799 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.023 5.369 -8.469 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.010 6.479 -7.538 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.667 8.256 -9.027 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.190 7.570 -9.674 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.282 5.861 -11.220 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.764 5.541 -12.128 1.00 0.00 H new ATOM 162 N CYS A 13 -7.351 7.184 -5.345 1.00 0.00 N ATOM 163 CA CYS A 13 -7.867 7.951 -4.219 1.00 0.00 C ATOM 164 C CYS A 13 -8.663 7.054 -3.275 1.00 0.00 C ATOM 165 O CYS A 13 -9.678 7.467 -2.716 1.00 0.00 O ATOM 166 CB CYS A 13 -8.744 9.102 -4.720 1.00 0.00 C ATOM 167 SG CYS A 13 -8.174 10.754 -4.198 1.00 0.00 S ATOM 0 H CYS A 13 -7.843 6.307 -5.517 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.022 8.365 -3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.781 9.069 -5.809 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.762 8.951 -4.362 1.00 0.00 H new ATOM 172 N LYS A 14 -8.194 5.822 -3.102 1.00 0.00 N ATOM 173 CA LYS A 14 -8.861 4.867 -2.226 1.00 0.00 C ATOM 174 C LYS A 14 -7.864 3.862 -1.659 1.00 0.00 C ATOM 175 O LYS A 14 -6.905 3.478 -2.330 1.00 0.00 O ATOM 176 CB LYS A 14 -9.968 4.133 -2.985 1.00 0.00 C ATOM 177 CG LYS A 14 -10.857 3.283 -2.092 1.00 0.00 C ATOM 178 CD LYS A 14 -12.287 3.244 -2.606 1.00 0.00 C ATOM 179 CE LYS A 14 -13.032 2.025 -2.087 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.812 0.830 -2.948 1.00 0.00 N ATOM 0 H LYS A 14 -7.355 5.462 -3.557 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.304 5.419 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.585 4.864 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.515 3.496 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.460 2.269 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.844 3.682 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.810 4.150 -2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.283 3.233 -3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.705 1.805 -1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.098 2.245 -2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.337 0.021 -2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.148 1.030 -3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.797 0.604 -2.975 1.00 0.00 H new ATOM 194 N LEU A 15 -8.097 3.438 -0.421 1.00 0.00 N ATOM 195 CA LEU A 15 -7.219 2.476 0.235 1.00 0.00 C ATOM 196 C LEU A 15 -7.121 1.187 -0.576 1.00 0.00 C ATOM 197 O LEU A 15 -8.129 0.533 -0.844 1.00 0.00 O ATOM 198 CB LEU A 15 -7.727 2.172 1.647 1.00 0.00 C ATOM 199 CG LEU A 15 -6.716 2.428 2.767 1.00 0.00 C ATOM 200 CD1 LEU A 15 -7.425 2.895 4.029 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.901 1.174 3.045 1.00 0.00 C ATOM 0 H LEU A 15 -8.886 3.745 0.148 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.224 2.915 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.615 2.775 1.835 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.036 1.128 1.689 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.036 3.216 2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.690 3.072 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.965 3.819 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.128 2.129 4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.187 1.374 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.568 0.366 3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.363 0.882 2.143 1.00 0.00 H new ATOM 213 N LYS A 16 -5.902 0.829 -0.966 1.00 0.00 N ATOM 214 CA LYS A 16 -5.674 -0.381 -1.749 1.00 0.00 C ATOM 215 C LYS A 16 -6.208 -1.612 -1.020 1.00 0.00 C ATOM 216 O LYS A 16 -6.342 -1.609 0.204 1.00 0.00 O ATOM 217 CB LYS A 16 -4.182 -0.553 -2.037 1.00 0.00 C ATOM 218 CG LYS A 16 -3.657 0.387 -3.111 1.00 0.00 C ATOM 219 CD LYS A 16 -2.183 0.144 -3.392 1.00 0.00 C ATOM 220 CE LYS A 16 -1.683 1.016 -4.532 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.698 0.299 -5.389 1.00 0.00 N ATOM 0 H LYS A 16 -5.057 1.359 -0.753 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.211 -0.279 -2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.622 -0.389 -1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.996 -1.582 -2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.231 0.250 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.803 1.420 -2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.601 0.349 -2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.027 -0.906 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.528 1.337 -5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.223 1.916 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.381 0.928 -6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.120 0.015 -4.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.144 -0.547 -5.798 1.00 0.00 H new ATOM 235 N PRO A 17 -6.521 -2.685 -1.766 1.00 0.00 N ATOM 236 CA PRO A 17 -7.043 -3.927 -1.184 1.00 0.00 C ATOM 237 C PRO A 17 -6.014 -4.633 -0.309 1.00 0.00 C ATOM 238 O PRO A 17 -4.817 -4.606 -0.594 1.00 0.00 O ATOM 239 CB PRO A 17 -7.383 -4.784 -2.406 1.00 0.00 C ATOM 240 CG PRO A 17 -6.530 -4.244 -3.502 1.00 0.00 C ATOM 241 CD PRO A 17 -6.391 -2.773 -3.231 1.00 0.00 C ATOM 0 HA PRO A 17 -7.895 -3.741 -0.530 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.170 -5.837 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.441 -4.712 -2.657 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.556 -4.732 -3.515 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.988 -4.420 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.430 -2.390 -3.573 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.163 -2.196 -3.739 1.00 0.00 H new ATOM 249 N ALA A 18 -6.490 -5.266 0.758 1.00 0.00 N ATOM 250 CA ALA A 18 -5.612 -5.982 1.676 1.00 0.00 C ATOM 251 C ALA A 18 -4.955 -7.173 0.988 1.00 0.00 C ATOM 252 O ALA A 18 -5.631 -8.118 0.580 1.00 0.00 O ATOM 253 CB ALA A 18 -6.390 -6.440 2.900 1.00 0.00 C ATOM 0 H ALA A 18 -7.478 -5.298 1.008 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.824 -5.299 1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.722 -6.973 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.808 -5.573 3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.198 -7.103 2.590 1.00 0.00 H new ATOM 259 N GLY A 19 -3.633 -7.122 0.863 1.00 0.00 N ATOM 260 CA GLY A 19 -2.905 -8.204 0.225 1.00 0.00 C ATOM 261 C GLY A 19 -2.237 -7.775 -1.068 1.00 0.00 C ATOM 262 O GLY A 19 -1.936 -8.608 -1.924 1.00 0.00 O ATOM 0 H GLY A 19 -3.052 -6.351 1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.148 -8.583 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.590 -9.027 0.020 1.00 0.00 H new ATOM 266 N THR A 20 -2.002 -6.474 -1.212 1.00 0.00 N ATOM 267 CA THR A 20 -1.364 -5.941 -2.410 1.00 0.00 C ATOM 268 C THR A 20 0.111 -5.649 -2.153 1.00 0.00 C ATOM 269 O THR A 20 0.571 -5.681 -1.012 1.00 0.00 O ATOM 270 CB THR A 20 -2.076 -4.667 -2.868 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.475 -4.778 -2.675 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.840 -4.340 -4.327 1.00 0.00 C ATOM 0 H THR A 20 -2.244 -5.770 -0.514 1.00 0.00 H new ATOM 0 HA THR A 20 -1.437 -6.692 -3.197 1.00 0.00 H new ATOM 0 HB THR A 20 -1.654 -3.867 -2.260 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.693 -4.582 -1.740 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.373 -3.425 -4.586 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.773 -4.200 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.204 -5.159 -4.947 1.00 0.00 H new ATOM 280 N THR A 21 0.848 -5.364 -3.221 1.00 0.00 N ATOM 281 CA THR A 21 2.272 -5.067 -3.109 1.00 0.00 C ATOM 282 C THR A 21 2.497 -3.586 -2.822 1.00 0.00 C ATOM 283 O THR A 21 1.568 -2.781 -2.890 1.00 0.00 O ATOM 284 CB THR A 21 3.003 -5.469 -4.392 1.00 0.00 C ATOM 285 OG1 THR A 21 2.087 -5.650 -5.458 1.00 0.00 O ATOM 286 CG2 THR A 21 3.798 -6.748 -4.249 1.00 0.00 C ATOM 0 H THR A 21 0.484 -5.332 -4.173 1.00 0.00 H new ATOM 0 HA THR A 21 2.674 -5.645 -2.277 1.00 0.00 H new ATOM 0 HB THR A 21 3.692 -4.651 -4.600 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.575 -5.905 -6.269 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.292 -6.977 -5.193 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.548 -6.625 -3.468 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.128 -7.565 -3.983 1.00 0.00 H new ATOM 294 N CYS A 22 3.738 -3.234 -2.500 1.00 0.00 N ATOM 295 CA CYS A 22 4.086 -1.850 -2.202 1.00 0.00 C ATOM 296 C CYS A 22 5.545 -1.570 -2.547 1.00 0.00 C ATOM 297 O CYS A 22 5.862 -0.565 -3.183 1.00 0.00 O ATOM 298 CB CYS A 22 3.830 -1.544 -0.725 1.00 0.00 C ATOM 299 SG CYS A 22 4.213 0.171 -0.243 1.00 0.00 S ATOM 0 H CYS A 22 4.518 -3.888 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 22 3.457 -1.203 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.784 -1.748 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.426 -2.223 -0.116 1.00 0.00 H new ATOM 304 N TRP A 23 6.431 -2.465 -2.122 1.00 0.00 N ATOM 305 CA TRP A 23 7.857 -2.315 -2.386 1.00 0.00 C ATOM 306 C TRP A 23 8.446 -3.605 -2.945 1.00 0.00 C ATOM 307 O TRP A 23 8.873 -4.482 -2.193 1.00 0.00 O ATOM 308 CB TRP A 23 8.594 -1.917 -1.106 1.00 0.00 C ATOM 309 CG TRP A 23 9.735 -0.975 -1.346 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.655 0.312 -1.794 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.127 -1.247 -1.152 1.00 0.00 C ATOM 312 NE1 TRP A 23 10.912 0.857 -1.890 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.833 -0.080 -1.501 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.846 -2.364 -0.716 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.221 0.001 -1.428 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.224 -2.282 -0.643 1.00 0.00 C ATOM 317 CH2 TRP A 23 13.899 -1.107 -0.997 1.00 0.00 C ATOM 0 H TRP A 23 6.186 -3.302 -1.593 1.00 0.00 H new ATOM 0 HA TRP A 23 7.982 -1.528 -3.130 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.888 -1.453 -0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.971 -2.816 -0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.737 0.827 -2.037 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.125 1.805 -2.200 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.334 -3.274 -0.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.744 0.906 -1.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.790 -3.139 -0.307 1.00 0.00 H new ATOM 0 HH2 TRP A 23 14.976 -1.075 -0.928 1.00 0.00 H new ATOM 328 N ARG A 24 8.467 -3.715 -4.270 1.00 0.00 N ATOM 329 CA ARG A 24 9.005 -4.899 -4.930 1.00 0.00 C ATOM 330 C ARG A 24 10.473 -4.701 -5.292 1.00 0.00 C ATOM 331 O ARG A 24 10.860 -3.650 -5.804 1.00 0.00 O ATOM 332 CB ARG A 24 8.195 -5.218 -6.189 1.00 0.00 C ATOM 333 CG ARG A 24 6.772 -5.666 -5.899 1.00 0.00 C ATOM 334 CD ARG A 24 5.876 -5.495 -7.115 1.00 0.00 C ATOM 335 NE ARG A 24 5.826 -6.705 -7.933 1.00 0.00 N ATOM 336 CZ ARG A 24 5.197 -6.782 -9.104 1.00 0.00 C ATOM 337 NH1 ARG A 24 4.565 -5.724 -9.597 1.00 0.00 N ATOM 338 NH2 ARG A 24 5.200 -7.921 -9.783 1.00 0.00 N ATOM 0 H ARG A 24 8.118 -2.999 -4.907 1.00 0.00 H new ATOM 0 HA ARG A 24 8.931 -5.737 -4.236 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.166 -4.334 -6.826 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.706 -6.000 -6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.774 -6.712 -5.591 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.370 -5.089 -5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.869 -5.236 -6.789 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.240 -4.664 -7.719 1.00 0.00 H new ATOM 0 HE ARG A 24 6.300 -7.539 -7.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.559 -4.846 -9.078 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.085 -5.789 -10.495 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.684 -8.737 -9.408 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.718 -7.981 -10.680 1.00 0.00 H new ATOM 352 N THR A 25 11.286 -5.717 -5.023 1.00 0.00 N ATOM 353 CA THR A 25 12.712 -5.654 -5.321 1.00 0.00 C ATOM 354 C THR A 25 13.360 -7.027 -5.172 1.00 0.00 C ATOM 355 O THR A 25 12.683 -8.017 -4.896 1.00 0.00 O ATOM 356 CB THR A 25 13.403 -4.648 -4.399 1.00 0.00 C ATOM 357 OG1 THR A 25 12.747 -4.585 -3.145 1.00 0.00 O ATOM 358 CG2 THR A 25 13.444 -3.246 -4.967 1.00 0.00 C ATOM 0 H THR A 25 10.982 -6.594 -4.599 1.00 0.00 H new ATOM 0 HA THR A 25 12.828 -5.328 -6.355 1.00 0.00 H new ATOM 0 HB THR A 25 14.426 -5.009 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.029 -3.776 -2.668 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.947 -2.583 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.987 -3.252 -5.912 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.427 -2.892 -5.135 1.00 0.00 H new ATOM 366 N SER A 26 14.675 -7.078 -5.356 1.00 0.00 N ATOM 367 CA SER A 26 15.415 -8.329 -5.241 1.00 0.00 C ATOM 368 C SER A 26 16.067 -8.452 -3.868 1.00 0.00 C ATOM 369 O SER A 26 17.169 -8.986 -3.739 1.00 0.00 O ATOM 370 CB SER A 26 16.481 -8.418 -6.335 1.00 0.00 C ATOM 371 OG SER A 26 15.917 -8.196 -7.616 1.00 0.00 O ATOM 0 H SER A 26 15.250 -6.267 -5.585 1.00 0.00 H new ATOM 0 HA SER A 26 14.710 -9.151 -5.363 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.263 -7.682 -6.146 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.954 -9.400 -6.308 1.00 0.00 H new ATOM 0 HG SER A 26 16.619 -8.256 -8.297 1.00 0.00 H new ATOM 377 N VAL A 27 15.380 -7.954 -2.845 1.00 0.00 N ATOM 378 CA VAL A 27 15.893 -8.008 -1.482 1.00 0.00 C ATOM 379 C VAL A 27 14.756 -8.039 -0.467 1.00 0.00 C ATOM 380 O VAL A 27 14.769 -8.834 0.473 1.00 0.00 O ATOM 381 CB VAL A 27 16.806 -6.806 -1.175 1.00 0.00 C ATOM 382 CG1 VAL A 27 17.488 -6.983 0.173 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.834 -6.621 -2.281 1.00 0.00 C ATOM 0 H VAL A 27 14.467 -7.509 -2.935 1.00 0.00 H new ATOM 0 HA VAL A 27 16.475 -8.926 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 27 16.190 -5.908 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 27 18.129 -6.124 0.372 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.733 -7.062 0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.092 -7.890 0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.470 -5.767 -2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.447 -7.519 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.323 -6.444 -3.227 1.00 0.00 H new ATOM 393 N SER A 28 13.775 -7.169 -0.667 1.00 0.00 N ATOM 394 CA SER A 28 12.626 -7.092 0.228 1.00 0.00 C ATOM 395 C SER A 28 11.322 -7.073 -0.562 1.00 0.00 C ATOM 396 O SER A 28 11.327 -6.927 -1.784 1.00 0.00 O ATOM 397 CB SER A 28 12.721 -5.844 1.107 1.00 0.00 C ATOM 398 OG SER A 28 13.662 -6.025 2.151 1.00 0.00 O ATOM 0 H SER A 28 13.751 -6.506 -1.442 1.00 0.00 H new ATOM 0 HA SER A 28 12.632 -7.977 0.864 1.00 0.00 H new ATOM 0 HB2 SER A 28 13.010 -4.988 0.498 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.742 -5.619 1.531 1.00 0.00 H new ATOM 0 HG SER A 28 13.705 -5.212 2.697 1.00 0.00 H new ATOM 404 N SER A 29 10.206 -7.223 0.144 1.00 0.00 N ATOM 405 CA SER A 29 8.893 -7.223 -0.492 1.00 0.00 C ATOM 406 C SER A 29 7.824 -6.712 0.468 1.00 0.00 C ATOM 407 O SER A 29 7.288 -7.470 1.277 1.00 0.00 O ATOM 408 CB SER A 29 8.535 -8.631 -0.970 1.00 0.00 C ATOM 409 OG SER A 29 7.597 -8.587 -2.031 1.00 0.00 O ATOM 0 H SER A 29 10.184 -7.346 1.156 1.00 0.00 H new ATOM 0 HA SER A 29 8.933 -6.554 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.437 -9.147 -1.299 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.124 -9.206 -0.141 1.00 0.00 H new ATOM 0 HG SER A 29 6.708 -8.823 -1.692 1.00 0.00 H new ATOM 415 N HIS A 30 7.517 -5.423 0.373 1.00 0.00 N ATOM 416 CA HIS A 30 6.511 -4.810 1.233 1.00 0.00 C ATOM 417 C HIS A 30 5.106 -5.092 0.712 1.00 0.00 C ATOM 418 O HIS A 30 4.856 -5.031 -0.492 1.00 0.00 O ATOM 419 CB HIS A 30 6.740 -3.301 1.326 1.00 0.00 C ATOM 420 CG HIS A 30 8.027 -2.931 1.997 1.00 0.00 C ATOM 421 ND1 HIS A 30 8.104 -2.013 3.023 1.00 0.00 N ATOM 422 CD2 HIS A 30 9.293 -3.362 1.784 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.361 -1.894 3.411 1.00 0.00 C ATOM 424 NE2 HIS A 30 10.102 -2.702 2.676 1.00 0.00 N ATOM 0 H HIS A 30 7.951 -4.782 -0.291 1.00 0.00 H new ATOM 0 HA HIS A 30 6.605 -5.246 2.228 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.728 -2.877 0.322 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.912 -2.849 1.872 1.00 0.00 H new ATOM 0 HD1 HIS A 30 7.314 -1.505 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.608 -4.089 1.050 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.721 -1.246 4.196 1.00 0.00 H new ATOM 433 N TYR A 31 4.192 -5.400 1.626 1.00 0.00 N ATOM 434 CA TYR A 31 2.811 -5.691 1.259 1.00 0.00 C ATOM 435 C TYR A 31 1.848 -4.746 1.970 1.00 0.00 C ATOM 436 O TYR A 31 2.100 -4.319 3.097 1.00 0.00 O ATOM 437 CB TYR A 31 2.465 -7.142 1.601 1.00 0.00 C ATOM 438 CG TYR A 31 2.923 -8.136 0.557 1.00 0.00 C ATOM 439 CD1 TYR A 31 4.186 -8.709 0.623 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.091 -8.500 -0.494 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.608 -9.618 -0.329 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.506 -9.409 -1.450 1.00 0.00 C ATOM 443 CZ TYR A 31 3.765 -9.964 -1.363 1.00 0.00 C ATOM 444 OH TYR A 31 4.181 -10.869 -2.312 1.00 0.00 O ATOM 0 H TYR A 31 4.383 -5.455 2.627 1.00 0.00 H new ATOM 0 HA TYR A 31 2.709 -5.544 0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.918 -7.399 2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.386 -7.230 1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.850 -8.440 1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.105 -8.066 -0.566 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.593 -10.055 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.847 -9.683 -2.261 1.00 0.00 H new ATOM 0 HH TYR A 31 3.468 -11.004 -2.970 1.00 0.00 H new ATOM 454 N CYS A 32 0.744 -4.424 1.305 1.00 0.00 N ATOM 455 CA CYS A 32 -0.258 -3.529 1.873 1.00 0.00 C ATOM 456 C CYS A 32 -1.336 -4.318 2.609 1.00 0.00 C ATOM 457 O CYS A 32 -1.849 -5.313 2.098 1.00 0.00 O ATOM 458 CB CYS A 32 -0.894 -2.678 0.773 1.00 0.00 C ATOM 459 SG CYS A 32 0.020 -1.148 0.395 1.00 0.00 S ATOM 0 H CYS A 32 0.520 -4.769 0.372 1.00 0.00 H new ATOM 0 HA CYS A 32 0.239 -2.873 2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.972 -3.276 -0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.910 -2.418 1.071 1.00 0.00 H new ATOM 464 N THR A 33 -1.675 -3.867 3.812 1.00 0.00 N ATOM 465 CA THR A 33 -2.693 -4.532 4.618 1.00 0.00 C ATOM 466 C THR A 33 -4.076 -3.931 4.371 1.00 0.00 C ATOM 467 O THR A 33 -5.018 -4.199 5.117 1.00 0.00 O ATOM 468 CB THR A 33 -2.340 -4.433 6.104 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.424 -4.866 6.906 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.977 -3.030 6.540 1.00 0.00 C ATOM 0 H THR A 33 -1.260 -3.045 4.250 1.00 0.00 H new ATOM 0 HA THR A 33 -2.720 -5.581 4.323 1.00 0.00 H new ATOM 0 HB THR A 33 -1.469 -5.074 6.238 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.226 -4.959 6.350 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.738 -3.030 7.603 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.112 -2.685 5.973 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.819 -2.363 6.358 1.00 0.00 H new ATOM 478 N GLY A 34 -4.195 -3.119 3.323 1.00 0.00 N ATOM 479 CA GLY A 34 -5.469 -2.498 3.003 1.00 0.00 C ATOM 480 C GLY A 34 -6.109 -1.820 4.201 1.00 0.00 C ATOM 481 O GLY A 34 -7.331 -1.688 4.267 1.00 0.00 O ATOM 0 H GLY A 34 -3.432 -2.880 2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.322 -1.764 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.149 -3.255 2.613 1.00 0.00 H new ATOM 485 N ARG A 35 -5.282 -1.392 5.149 1.00 0.00 N ATOM 486 CA ARG A 35 -5.775 -0.727 6.350 1.00 0.00 C ATOM 487 C ARG A 35 -5.566 0.781 6.263 1.00 0.00 C ATOM 488 O ARG A 35 -6.389 1.561 6.742 1.00 0.00 O ATOM 489 CB ARG A 35 -5.072 -1.280 7.590 1.00 0.00 C ATOM 490 CG ARG A 35 -5.962 -1.333 8.821 1.00 0.00 C ATOM 491 CD ARG A 35 -5.193 -1.805 10.045 1.00 0.00 C ATOM 492 NE ARG A 35 -6.053 -2.510 10.993 1.00 0.00 N ATOM 493 CZ ARG A 35 -6.879 -1.900 11.840 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.961 -0.576 11.860 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.626 -2.617 12.669 1.00 0.00 N ATOM 0 H ARG A 35 -4.268 -1.494 5.109 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.844 -0.923 6.429 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.706 -2.284 7.373 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.200 -0.663 7.808 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.380 -0.345 9.012 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.801 -2.004 8.636 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.382 -2.463 9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.735 -0.948 10.539 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.018 -3.529 11.006 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.389 -0.020 11.224 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.596 -0.114 12.511 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.567 -3.635 12.657 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.259 -2.150 13.318 1.00 0.00 H new ATOM 509 N SER A 36 -4.459 1.185 5.649 1.00 0.00 N ATOM 510 CA SER A 36 -4.140 2.600 5.500 1.00 0.00 C ATOM 511 C SER A 36 -3.115 2.814 4.391 1.00 0.00 C ATOM 512 O SER A 36 -2.503 1.862 3.907 1.00 0.00 O ATOM 513 CB SER A 36 -3.609 3.167 6.818 1.00 0.00 C ATOM 514 OG SER A 36 -4.613 3.158 7.818 1.00 0.00 O ATOM 0 H SER A 36 -3.768 0.552 5.246 1.00 0.00 H new ATOM 0 HA SER A 36 -5.056 3.126 5.229 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.754 2.580 7.152 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.255 4.186 6.663 1.00 0.00 H new ATOM 0 HG SER A 36 -5.473 2.913 7.416 1.00 0.00 H new ATOM 520 N CYS A 37 -2.932 4.069 3.995 1.00 0.00 N ATOM 521 CA CYS A 37 -1.980 4.406 2.943 1.00 0.00 C ATOM 522 C CYS A 37 -0.544 4.261 3.440 1.00 0.00 C ATOM 523 O CYS A 37 0.364 3.966 2.664 1.00 0.00 O ATOM 524 CB CYS A 37 -2.220 5.834 2.446 1.00 0.00 C ATOM 525 SG CYS A 37 -2.194 6.003 0.633 1.00 0.00 S ATOM 0 H CYS A 37 -3.430 4.869 4.386 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.130 3.712 2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.184 6.180 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.460 6.488 2.872 1.00 0.00 H new ATOM 530 N GLU A 38 -0.348 4.471 4.738 1.00 0.00 N ATOM 531 CA GLU A 38 0.978 4.363 5.338 1.00 0.00 C ATOM 532 C GLU A 38 1.567 2.975 5.113 1.00 0.00 C ATOM 533 O GLU A 38 1.369 2.067 5.921 1.00 0.00 O ATOM 534 CB GLU A 38 0.907 4.664 6.836 1.00 0.00 C ATOM 535 CG GLU A 38 2.129 5.395 7.368 1.00 0.00 C ATOM 536 CD GLU A 38 3.401 4.580 7.234 1.00 0.00 C ATOM 537 OE1 GLU A 38 3.975 4.200 8.276 1.00 0.00 O ATOM 538 OE2 GLU A 38 3.821 4.320 6.086 1.00 0.00 O ATOM 0 H GLU A 38 -1.089 4.717 5.394 1.00 0.00 H new ATOM 0 HA GLU A 38 1.628 5.094 4.857 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.019 5.264 7.036 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.788 3.728 7.381 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.247 6.336 6.831 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.970 5.644 8.417 1.00 0.00 H new ATOM 545 N CYS A 39 2.293 2.817 4.011 1.00 0.00 N ATOM 546 CA CYS A 39 2.913 1.539 3.678 1.00 0.00 C ATOM 547 C CYS A 39 3.872 1.094 4.783 1.00 0.00 C ATOM 548 O CYS A 39 4.935 1.686 4.965 1.00 0.00 O ATOM 549 CB CYS A 39 3.665 1.647 2.350 1.00 0.00 C ATOM 550 SG CYS A 39 4.390 0.077 1.777 1.00 0.00 S ATOM 0 H CYS A 39 2.467 3.559 3.333 1.00 0.00 H new ATOM 0 HA CYS A 39 2.124 0.793 3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.982 2.019 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.460 2.386 2.454 1.00 0.00 H new ATOM 555 N PRO A 40 3.510 0.040 5.539 1.00 0.00 N ATOM 556 CA PRO A 40 4.351 -0.474 6.625 1.00 0.00 C ATOM 557 C PRO A 40 5.619 -1.144 6.108 1.00 0.00 C ATOM 558 O PRO A 40 5.767 -1.371 4.907 1.00 0.00 O ATOM 559 CB PRO A 40 3.451 -1.497 7.321 1.00 0.00 C ATOM 560 CG PRO A 40 2.492 -1.934 6.269 1.00 0.00 C ATOM 561 CD PRO A 40 2.260 -0.731 5.397 1.00 0.00 C ATOM 0 HA PRO A 40 4.698 0.323 7.282 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.029 -2.338 7.704 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.932 -1.054 8.171 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.898 -2.763 5.690 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.558 -2.281 6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.079 -1.015 4.360 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.394 -0.157 5.726 1.00 0.00 H new ATOM 569 N SER A 41 6.531 -1.458 7.022 1.00 0.00 N ATOM 570 CA SER A 41 7.788 -2.104 6.658 1.00 0.00 C ATOM 571 C SER A 41 7.873 -3.504 7.257 1.00 0.00 C ATOM 572 O SER A 41 8.660 -3.754 8.170 1.00 0.00 O ATOM 573 CB SER A 41 8.974 -1.259 7.129 1.00 0.00 C ATOM 574 OG SER A 41 10.201 -1.927 6.894 1.00 0.00 O ATOM 0 H SER A 41 6.424 -1.276 8.020 1.00 0.00 H new ATOM 0 HA SER A 41 7.823 -2.192 5.572 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.972 -0.302 6.608 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.871 -1.044 8.193 1.00 0.00 H new ATOM 0 HG SER A 41 10.192 -2.796 7.347 1.00 0.00 H new ATOM 580 N TYR A 42 7.057 -4.415 6.736 1.00 0.00 N ATOM 581 CA TYR A 42 7.039 -5.791 7.219 1.00 0.00 C ATOM 582 C TYR A 42 7.510 -6.755 6.133 1.00 0.00 C ATOM 583 O TYR A 42 6.700 -7.310 5.390 1.00 0.00 O ATOM 584 CB TYR A 42 5.632 -6.173 7.681 1.00 0.00 C ATOM 585 CG TYR A 42 5.244 -5.566 9.010 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.070 -4.836 9.146 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.053 -5.722 10.129 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.712 -4.280 10.359 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.702 -5.169 11.346 1.00 0.00 C ATOM 590 CZ TYR A 42 4.531 -4.449 11.456 1.00 0.00 C ATOM 591 OH TYR A 42 4.178 -3.896 12.665 1.00 0.00 O ATOM 0 H TYR A 42 6.400 -4.225 5.979 1.00 0.00 H new ATOM 0 HA TYR A 42 7.723 -5.862 8.065 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.913 -5.859 6.924 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.565 -7.259 7.754 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.426 -4.701 8.289 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.971 -6.285 10.046 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.795 -3.716 10.448 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.341 -5.300 12.206 1.00 0.00 H new ATOM 0 HH TYR A 42 4.862 -4.109 13.334 1.00 0.00 H new ATOM 601 N PRO A 43 8.833 -6.968 6.026 1.00 0.00 N ATOM 602 CA PRO A 43 9.409 -7.871 5.024 1.00 0.00 C ATOM 603 C PRO A 43 8.765 -9.253 5.051 1.00 0.00 C ATOM 604 O PRO A 43 8.918 -10.001 6.016 1.00 0.00 O ATOM 605 CB PRO A 43 10.882 -7.960 5.429 1.00 0.00 C ATOM 606 CG PRO A 43 11.150 -6.693 6.166 1.00 0.00 C ATOM 607 CD PRO A 43 9.869 -6.347 6.873 1.00 0.00 C ATOM 0 HA PRO A 43 9.254 -7.504 4.009 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.068 -8.831 6.058 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.528 -8.054 4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.966 -6.820 6.877 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.445 -5.898 5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.850 -6.745 7.888 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.731 -5.269 6.951 1.00 0.00 H new ATOM 615 N GLY A 44 8.044 -9.585 3.985 1.00 0.00 N ATOM 616 CA GLY A 44 7.387 -10.877 3.907 1.00 0.00 C ATOM 617 C GLY A 44 5.910 -10.797 4.237 1.00 0.00 C ATOM 618 O GLY A 44 5.420 -9.679 4.503 1.00 0.00 O ATOM 619 OXT GLY A 44 5.242 -11.853 4.230 1.00 0.00 O ATOM 0 H GLY A 44 7.903 -8.983 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.510 -11.284 2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.873 -11.570 4.594 1.00 0.00 H new