USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 29 SER OG : rot -121:sc= 1.29 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0.656 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0125 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 12 GLN : amide:sc= -0.472 X(o=-0.47,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc=-0.00741 (180deg=-0.0949) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -120:sc= -0.0318 USER MOD Single : A 21 THR OG1 : rot -93:sc= 0.064 USER MOD Single : A 25 THR OG1 : rot -179:sc= 0.969 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 30 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.0079) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.286 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 11.781 7.943 -3.349 1.00 0.00 N ATOM 43 CA CYS A 4 10.942 7.072 -4.164 1.00 0.00 C ATOM 44 C CYS A 4 9.891 6.373 -3.308 1.00 0.00 C ATOM 45 O CYS A 4 8.790 6.081 -3.774 1.00 0.00 O ATOM 46 CB CYS A 4 11.800 6.033 -4.888 1.00 0.00 C ATOM 47 SG CYS A 4 12.362 6.555 -6.541 1.00 0.00 S ATOM 0 HA CYS A 4 10.431 7.689 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.672 5.806 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.229 5.110 -4.985 1.00 0.00 H new ATOM 52 N THR A 5 10.238 6.108 -2.052 1.00 0.00 N ATOM 53 CA THR A 5 9.324 5.443 -1.131 1.00 0.00 C ATOM 54 C THR A 5 8.947 4.057 -1.644 1.00 0.00 C ATOM 55 O THR A 5 7.945 3.894 -2.341 1.00 0.00 O ATOM 56 CB THR A 5 8.064 6.286 -0.932 1.00 0.00 C ATOM 57 OG1 THR A 5 8.356 7.665 -1.071 1.00 0.00 O ATOM 58 CG2 THR A 5 7.419 6.088 0.423 1.00 0.00 C ATOM 0 H THR A 5 11.145 6.344 -1.649 1.00 0.00 H new ATOM 0 HA THR A 5 9.832 5.330 -0.173 1.00 0.00 H new ATOM 0 HB THR A 5 7.368 5.950 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.537 8.187 -0.942 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.531 6.715 0.498 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.136 5.042 0.542 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.125 6.364 1.206 1.00 0.00 H new ATOM 66 N THR A 6 9.755 3.062 -1.294 1.00 0.00 N ATOM 67 CA THR A 6 9.506 1.689 -1.719 1.00 0.00 C ATOM 68 C THR A 6 8.562 0.983 -0.752 1.00 0.00 C ATOM 69 O THR A 6 8.417 1.393 0.400 1.00 0.00 O ATOM 70 CB THR A 6 10.823 0.917 -1.819 1.00 0.00 C ATOM 71 OG1 THR A 6 11.616 1.127 -0.665 1.00 0.00 O ATOM 72 CG2 THR A 6 11.653 1.304 -3.024 1.00 0.00 C ATOM 0 H THR A 6 10.588 3.180 -0.717 1.00 0.00 H new ATOM 0 HA THR A 6 9.035 1.719 -2.702 1.00 0.00 H new ATOM 0 HB THR A 6 10.538 -0.130 -1.916 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.453 0.624 -0.747 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.573 0.720 -3.035 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.087 1.107 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.898 2.365 -2.972 1.00 0.00 H new ATOM 80 N GLY A 7 7.920 -0.079 -1.227 1.00 0.00 N ATOM 81 CA GLY A 7 6.998 -0.824 -0.390 1.00 0.00 C ATOM 82 C GLY A 7 5.934 -1.546 -1.196 1.00 0.00 C ATOM 83 O GLY A 7 5.999 -1.578 -2.425 1.00 0.00 O ATOM 0 H GLY A 7 8.022 -0.437 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.555 -1.550 0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.517 -0.142 0.312 1.00 0.00 H new ATOM 87 N PRO A 8 4.932 -2.140 -0.525 1.00 0.00 N ATOM 88 CA PRO A 8 3.850 -2.866 -1.199 1.00 0.00 C ATOM 89 C PRO A 8 2.877 -1.936 -1.918 1.00 0.00 C ATOM 90 O PRO A 8 2.072 -2.380 -2.736 1.00 0.00 O ATOM 91 CB PRO A 8 3.146 -3.591 -0.051 1.00 0.00 C ATOM 92 CG PRO A 8 3.410 -2.747 1.146 1.00 0.00 C ATOM 93 CD PRO A 8 4.777 -2.152 0.942 1.00 0.00 C ATOM 0 HA PRO A 8 4.229 -3.529 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.077 -3.687 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.539 -4.599 0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.656 -1.966 1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.376 -3.343 2.058 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.844 -1.148 1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.551 -2.750 1.423 1.00 0.00 H new ATOM 101 N CYS A 9 2.952 -0.644 -1.609 1.00 0.00 N ATOM 102 CA CYS A 9 2.074 0.342 -2.229 1.00 0.00 C ATOM 103 C CYS A 9 2.764 1.028 -3.406 1.00 0.00 C ATOM 104 O CYS A 9 2.489 2.189 -3.708 1.00 0.00 O ATOM 105 CB CYS A 9 1.635 1.383 -1.196 1.00 0.00 C ATOM 106 SG CYS A 9 -0.095 1.207 -0.653 1.00 0.00 S ATOM 0 H CYS A 9 3.611 -0.257 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 9 1.194 -0.178 -2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.287 1.313 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.773 2.379 -1.618 1.00 0.00 H new ATOM 111 N CYS A 10 3.661 0.303 -4.066 1.00 0.00 N ATOM 112 CA CYS A 10 4.388 0.843 -5.209 1.00 0.00 C ATOM 113 C CYS A 10 5.275 -0.224 -5.843 1.00 0.00 C ATOM 114 O CYS A 10 5.436 -1.316 -5.298 1.00 0.00 O ATOM 115 CB CYS A 10 5.238 2.040 -4.780 1.00 0.00 C ATOM 116 SG CYS A 10 6.498 1.645 -3.525 1.00 0.00 S ATOM 0 H CYS A 10 3.902 -0.659 -3.829 1.00 0.00 H new ATOM 0 HA CYS A 10 3.659 1.171 -5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.733 2.454 -5.658 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.581 2.817 -4.388 1.00 0.00 H new ATOM 121 N ARG A 11 5.848 0.099 -6.998 1.00 0.00 N ATOM 122 CA ARG A 11 6.719 -0.832 -7.706 1.00 0.00 C ATOM 123 C ARG A 11 8.054 -0.178 -8.046 1.00 0.00 C ATOM 124 O ARG A 11 9.071 -0.451 -7.409 1.00 0.00 O ATOM 125 CB ARG A 11 6.039 -1.327 -8.984 1.00 0.00 C ATOM 126 CG ARG A 11 4.832 -2.214 -8.726 1.00 0.00 C ATOM 127 CD ARG A 11 4.361 -2.897 -10.000 1.00 0.00 C ATOM 128 NE ARG A 11 3.870 -1.937 -10.986 1.00 0.00 N ATOM 129 CZ ARG A 11 3.648 -2.235 -12.264 1.00 0.00 C ATOM 130 NH1 ARG A 11 3.871 -3.464 -12.715 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.201 -1.303 -13.095 1.00 0.00 N ATOM 0 H ARG A 11 5.725 0.998 -7.463 1.00 0.00 H new ATOM 0 HA ARG A 11 6.909 -1.682 -7.051 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.727 -0.467 -9.576 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.764 -1.879 -9.581 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.085 -2.967 -7.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.021 -1.615 -8.311 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.183 -3.470 -10.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.569 -3.607 -9.760 1.00 0.00 H new ATOM 0 HE ARG A 11 3.687 -0.982 -10.677 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.214 -4.185 -12.081 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.699 -3.686 -13.695 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.027 -0.357 -12.755 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.031 -1.532 -14.074 1.00 0.00 H new ATOM 145 N GLN A 12 8.044 0.688 -9.055 1.00 0.00 N ATOM 146 CA GLN A 12 9.254 1.382 -9.480 1.00 0.00 C ATOM 147 C GLN A 12 9.108 2.890 -9.303 1.00 0.00 C ATOM 148 O GLN A 12 8.944 3.627 -10.275 1.00 0.00 O ATOM 149 CB GLN A 12 9.568 1.055 -10.941 1.00 0.00 C ATOM 150 CG GLN A 12 9.838 -0.420 -11.190 1.00 0.00 C ATOM 151 CD GLN A 12 11.316 -0.726 -11.334 1.00 0.00 C ATOM 152 OE1 GLN A 12 11.719 -1.508 -12.194 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.133 -0.108 -10.488 1.00 0.00 N ATOM 0 H GLN A 12 7.211 0.926 -9.593 1.00 0.00 H new ATOM 0 HA GLN A 12 10.078 1.040 -8.854 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.732 1.373 -11.564 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.437 1.633 -11.255 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.428 -1.005 -10.366 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.316 -0.734 -12.094 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.755 0.533 -9.790 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.138 -0.274 -10.536 1.00 0.00 H new ATOM 162 N CYS A 13 9.167 3.342 -8.054 1.00 0.00 N ATOM 163 CA CYS A 13 9.041 4.763 -7.749 1.00 0.00 C ATOM 164 C CYS A 13 7.698 5.306 -8.228 1.00 0.00 C ATOM 165 O CYS A 13 7.586 6.475 -8.598 1.00 0.00 O ATOM 166 CB CYS A 13 10.182 5.548 -8.396 1.00 0.00 C ATOM 167 SG CYS A 13 10.645 7.064 -7.498 1.00 0.00 S ATOM 0 H CYS A 13 9.301 2.745 -7.238 1.00 0.00 H new ATOM 0 HA CYS A 13 9.095 4.883 -6.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.056 4.902 -8.471 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.894 5.815 -9.413 1.00 0.00 H new ATOM 172 N LYS A 14 6.682 4.449 -8.220 1.00 0.00 N ATOM 173 CA LYS A 14 5.347 4.843 -8.654 1.00 0.00 C ATOM 174 C LYS A 14 4.277 4.070 -7.890 1.00 0.00 C ATOM 175 O LYS A 14 3.976 2.921 -8.215 1.00 0.00 O ATOM 176 CB LYS A 14 5.186 4.608 -10.157 1.00 0.00 C ATOM 177 CG LYS A 14 5.684 5.764 -11.010 1.00 0.00 C ATOM 178 CD LYS A 14 4.839 5.937 -12.261 1.00 0.00 C ATOM 179 CE LYS A 14 3.803 7.035 -12.087 1.00 0.00 C ATOM 180 NZ LYS A 14 2.940 6.801 -10.896 1.00 0.00 N ATOM 0 H LYS A 14 6.758 3.478 -7.918 1.00 0.00 H new ATOM 0 HA LYS A 14 5.223 5.905 -8.444 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.726 3.703 -10.435 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.133 4.431 -10.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.664 6.684 -10.426 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.722 5.589 -11.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.484 6.175 -13.107 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.339 4.998 -12.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.306 7.997 -11.987 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.181 7.092 -12.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.145 7.471 -10.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.573 5.828 -10.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.499 6.940 -10.030 1.00 0.00 H new ATOM 194 N LEU A 15 3.706 4.707 -6.874 1.00 0.00 N ATOM 195 CA LEU A 15 2.669 4.080 -6.063 1.00 0.00 C ATOM 196 C LEU A 15 1.465 3.700 -6.918 1.00 0.00 C ATOM 197 O LEU A 15 1.149 4.374 -7.898 1.00 0.00 O ATOM 198 CB LEU A 15 2.234 5.019 -4.937 1.00 0.00 C ATOM 199 CG LEU A 15 1.799 6.414 -5.389 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.309 6.436 -5.693 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.144 7.449 -4.329 1.00 0.00 C ATOM 0 H LEU A 15 3.944 5.658 -6.592 1.00 0.00 H new ATOM 0 HA LEU A 15 3.084 3.171 -5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.409 4.555 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.059 5.123 -4.232 1.00 0.00 H new ATOM 0 HG LEU A 15 2.339 6.664 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.018 7.436 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.089 5.723 -6.487 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.249 6.165 -4.797 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.827 8.436 -4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.631 7.202 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.221 7.452 -4.160 1.00 0.00 H new ATOM 213 N LYS A 16 0.795 2.616 -6.539 1.00 0.00 N ATOM 214 CA LYS A 16 -0.376 2.146 -7.271 1.00 0.00 C ATOM 215 C LYS A 16 -1.583 3.040 -6.998 1.00 0.00 C ATOM 216 O LYS A 16 -1.633 3.739 -5.987 1.00 0.00 O ATOM 217 CB LYS A 16 -0.698 0.702 -6.885 1.00 0.00 C ATOM 218 CG LYS A 16 0.268 -0.315 -7.471 1.00 0.00 C ATOM 219 CD LYS A 16 0.527 -1.459 -6.505 1.00 0.00 C ATOM 220 CE LYS A 16 1.018 -2.701 -7.231 1.00 0.00 C ATOM 221 NZ LYS A 16 1.426 -3.774 -6.283 1.00 0.00 N ATOM 0 H LYS A 16 1.043 2.047 -5.730 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.149 2.188 -8.336 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.689 0.615 -5.799 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.709 0.463 -7.216 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.138 -0.709 -8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.210 0.176 -7.716 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.267 -1.152 -5.766 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.389 -1.692 -5.962 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.230 -3.075 -7.885 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.863 -2.439 -7.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.754 -4.603 -6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.196 -3.427 -5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.613 -4.043 -5.692 1.00 0.00 H new ATOM 235 N PRO A 17 -2.578 3.028 -7.903 1.00 0.00 N ATOM 236 CA PRO A 17 -3.790 3.841 -7.755 1.00 0.00 C ATOM 237 C PRO A 17 -4.455 3.648 -6.397 1.00 0.00 C ATOM 238 O PRO A 17 -4.452 2.548 -5.843 1.00 0.00 O ATOM 239 CB PRO A 17 -4.700 3.331 -8.874 1.00 0.00 C ATOM 240 CG PRO A 17 -3.770 2.782 -9.898 1.00 0.00 C ATOM 241 CD PRO A 17 -2.600 2.222 -9.138 1.00 0.00 C ATOM 0 HA PRO A 17 -3.575 4.908 -7.817 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.384 2.565 -8.509 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.311 4.135 -9.285 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.256 2.008 -10.491 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.449 3.560 -10.591 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.731 1.161 -8.923 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.671 2.322 -9.700 1.00 0.00 H new ATOM 249 N ALA A 18 -5.024 4.724 -5.865 1.00 0.00 N ATOM 250 CA ALA A 18 -5.694 4.675 -4.571 1.00 0.00 C ATOM 251 C ALA A 18 -6.831 3.659 -4.580 1.00 0.00 C ATOM 252 O ALA A 18 -7.905 3.919 -5.122 1.00 0.00 O ATOM 253 CB ALA A 18 -6.218 6.053 -4.195 1.00 0.00 C ATOM 0 H ALA A 18 -5.035 5.642 -6.310 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.965 4.360 -3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.716 6.001 -3.227 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.386 6.755 -4.138 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.928 6.391 -4.950 1.00 0.00 H new ATOM 259 N GLY A 19 -6.588 2.501 -3.975 1.00 0.00 N ATOM 260 CA GLY A 19 -7.601 1.463 -3.925 1.00 0.00 C ATOM 261 C GLY A 19 -7.005 0.069 -3.935 1.00 0.00 C ATOM 262 O GLY A 19 -7.603 -0.873 -3.416 1.00 0.00 O ATOM 0 H GLY A 19 -5.708 2.263 -3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.203 1.591 -3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.272 1.574 -4.777 1.00 0.00 H new ATOM 266 N THR A 20 -5.822 -0.063 -4.528 1.00 0.00 N ATOM 267 CA THR A 20 -5.145 -1.352 -4.604 1.00 0.00 C ATOM 268 C THR A 20 -4.878 -1.910 -3.209 1.00 0.00 C ATOM 269 O THR A 20 -4.355 -1.213 -2.340 1.00 0.00 O ATOM 270 CB THR A 20 -3.829 -1.216 -5.371 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.925 -0.200 -6.354 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.407 -2.491 -6.068 1.00 0.00 C ATOM 0 H THR A 20 -5.313 0.707 -4.962 1.00 0.00 H new ATOM 0 HA THR A 20 -5.797 -2.046 -5.135 1.00 0.00 H new ATOM 0 HB THR A 20 -3.080 -0.969 -4.618 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.764 -0.586 -7.240 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.466 -2.325 -6.593 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.276 -3.283 -5.330 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.174 -2.785 -6.784 1.00 0.00 H new ATOM 280 N THR A 21 -5.241 -3.172 -3.003 1.00 0.00 N ATOM 281 CA THR A 21 -5.041 -3.824 -1.714 1.00 0.00 C ATOM 282 C THR A 21 -3.562 -3.856 -1.344 1.00 0.00 C ATOM 283 O THR A 21 -2.693 -3.703 -2.203 1.00 0.00 O ATOM 284 CB THR A 21 -5.601 -5.247 -1.746 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.485 -5.802 -3.044 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.058 -5.325 -1.343 1.00 0.00 C ATOM 0 H THR A 21 -5.675 -3.763 -3.712 1.00 0.00 H new ATOM 0 HA THR A 21 -5.574 -3.248 -0.958 1.00 0.00 H new ATOM 0 HB THR A 21 -5.009 -5.807 -1.022 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.312 -5.640 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.393 -6.361 -1.387 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.175 -4.949 -0.327 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.657 -4.721 -2.025 1.00 0.00 H new ATOM 294 N CYS A 22 -3.282 -4.057 -0.061 1.00 0.00 N ATOM 295 CA CYS A 22 -1.907 -4.109 0.423 1.00 0.00 C ATOM 296 C CYS A 22 -1.505 -5.540 0.766 1.00 0.00 C ATOM 297 O CYS A 22 -0.516 -6.058 0.247 1.00 0.00 O ATOM 298 CB CYS A 22 -1.742 -3.213 1.652 1.00 0.00 C ATOM 299 SG CYS A 22 -0.037 -2.630 1.923 1.00 0.00 S ATOM 0 H CYS A 22 -3.989 -4.187 0.663 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.255 -3.747 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.398 -2.349 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.072 -3.761 2.535 1.00 0.00 H new ATOM 304 N TRP A 23 -2.279 -6.173 1.642 1.00 0.00 N ATOM 305 CA TRP A 23 -2.003 -7.545 2.053 1.00 0.00 C ATOM 306 C TRP A 23 -2.971 -8.517 1.387 1.00 0.00 C ATOM 307 O TRP A 23 -2.608 -9.650 1.071 1.00 0.00 O ATOM 308 CB TRP A 23 -2.099 -7.671 3.575 1.00 0.00 C ATOM 309 CG TRP A 23 -1.015 -8.516 4.172 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.258 -8.670 3.701 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.108 -9.325 5.350 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.961 -9.524 4.515 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.145 -9.940 5.534 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.129 -9.588 6.268 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.403 -10.801 6.598 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.871 -10.443 7.323 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.615 -11.040 7.481 1.00 0.00 C ATOM 0 H TRP A 23 -3.101 -5.758 2.080 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.991 -7.797 1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.059 -6.676 4.018 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.067 -8.097 3.836 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.654 -8.190 2.818 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.933 -9.803 4.382 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.101 -9.132 6.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.371 -11.263 6.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.652 -10.654 8.038 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.446 -11.703 8.317 1.00 0.00 H new ATOM 328 N ARG A 24 -4.206 -8.064 1.176 1.00 0.00 N ATOM 329 CA ARG A 24 -5.238 -8.886 0.545 1.00 0.00 C ATOM 330 C ARG A 24 -5.256 -10.299 1.125 1.00 0.00 C ATOM 331 O ARG A 24 -5.427 -11.277 0.397 1.00 0.00 O ATOM 332 CB ARG A 24 -5.022 -8.942 -0.970 1.00 0.00 C ATOM 333 CG ARG A 24 -3.758 -9.677 -1.383 1.00 0.00 C ATOM 334 CD ARG A 24 -3.809 -10.095 -2.843 1.00 0.00 C ATOM 335 NE ARG A 24 -3.428 -9.006 -3.739 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.186 -8.542 -3.855 1.00 0.00 C ATOM 337 NH1 ARG A 24 -1.203 -9.068 -3.135 1.00 0.00 N ATOM 338 NH2 ARG A 24 -1.925 -7.548 -4.693 1.00 0.00 N ATOM 0 H ARG A 24 -4.517 -7.128 1.434 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.203 -8.424 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.881 -9.428 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.983 -7.925 -1.360 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.892 -9.036 -1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.627 -10.558 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.143 -10.943 -3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.816 -10.431 -3.089 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.156 -8.576 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.397 -9.832 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.253 -8.708 -3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.676 -7.139 -5.249 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.973 -7.192 -4.782 1.00 0.00 H new ATOM 352 N THR A 25 -5.080 -10.397 2.438 1.00 0.00 N ATOM 353 CA THR A 25 -5.077 -11.689 3.114 1.00 0.00 C ATOM 354 C THR A 25 -6.457 -12.013 3.675 1.00 0.00 C ATOM 355 O THR A 25 -7.344 -11.159 3.701 1.00 0.00 O ATOM 356 CB THR A 25 -4.042 -11.697 4.240 1.00 0.00 C ATOM 357 OG1 THR A 25 -4.390 -10.766 5.249 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.643 -11.362 3.769 1.00 0.00 C ATOM 0 H THR A 25 -4.938 -9.598 3.055 1.00 0.00 H new ATOM 0 HA THR A 25 -4.814 -12.453 2.382 1.00 0.00 H new ATOM 0 HB THR A 25 -4.044 -12.716 4.626 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.705 -10.771 5.949 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.958 -11.385 4.617 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.325 -12.093 3.025 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.637 -10.367 3.325 1.00 0.00 H new ATOM 366 N SER A 26 -6.633 -13.252 4.123 1.00 0.00 N ATOM 367 CA SER A 26 -7.906 -13.689 4.684 1.00 0.00 C ATOM 368 C SER A 26 -7.994 -13.342 6.167 1.00 0.00 C ATOM 369 O SER A 26 -8.191 -14.218 7.011 1.00 0.00 O ATOM 370 CB SER A 26 -8.083 -15.196 4.485 1.00 0.00 C ATOM 371 OG SER A 26 -8.482 -15.493 3.158 1.00 0.00 O ATOM 0 H SER A 26 -5.910 -13.971 4.108 1.00 0.00 H new ATOM 0 HA SER A 26 -8.706 -13.166 4.161 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.147 -15.708 4.710 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.829 -15.573 5.185 1.00 0.00 H new ATOM 0 HG SER A 26 -8.586 -16.462 3.057 1.00 0.00 H new ATOM 377 N VAL A 27 -7.848 -12.059 6.478 1.00 0.00 N ATOM 378 CA VAL A 27 -7.911 -11.595 7.859 1.00 0.00 C ATOM 379 C VAL A 27 -7.750 -10.080 7.938 1.00 0.00 C ATOM 380 O VAL A 27 -8.412 -9.416 8.736 1.00 0.00 O ATOM 381 CB VAL A 27 -6.828 -12.266 8.728 1.00 0.00 C ATOM 382 CG1 VAL A 27 -5.438 -11.923 8.214 1.00 0.00 C ATOM 383 CG2 VAL A 27 -6.982 -11.860 10.186 1.00 0.00 C ATOM 0 H VAL A 27 -7.685 -11.322 5.792 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.893 -11.872 8.242 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.956 -13.346 8.662 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.689 -12.406 8.841 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.333 -12.274 7.187 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.295 -10.843 8.245 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.208 -12.344 10.782 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.884 -10.778 10.275 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.964 -12.167 10.547 1.00 0.00 H new ATOM 387 N SER A 28 -6.868 -9.542 7.105 1.00 0.00 N ATOM 388 CA SER A 28 -6.618 -8.106 7.078 1.00 0.00 C ATOM 389 C SER A 28 -6.667 -7.572 5.650 1.00 0.00 C ATOM 390 O SER A 28 -5.773 -7.837 4.846 1.00 0.00 O ATOM 391 CB SER A 28 -5.259 -7.791 7.706 1.00 0.00 C ATOM 392 OG SER A 28 -5.352 -7.728 9.119 1.00 0.00 O ATOM 0 H SER A 28 -6.313 -10.079 6.438 1.00 0.00 H new ATOM 0 HA SER A 28 -7.400 -7.616 7.657 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.537 -8.555 7.420 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.888 -6.841 7.320 1.00 0.00 H new ATOM 0 HG SER A 28 -4.470 -7.527 9.496 1.00 0.00 H new ATOM 398 N SER A 29 -7.717 -6.817 5.342 1.00 0.00 N ATOM 399 CA SER A 29 -7.882 -6.245 4.011 1.00 0.00 C ATOM 400 C SER A 29 -7.357 -4.814 3.964 1.00 0.00 C ATOM 401 O SER A 29 -8.128 -3.857 4.030 1.00 0.00 O ATOM 402 CB SER A 29 -9.356 -6.274 3.600 1.00 0.00 C ATOM 403 OG SER A 29 -9.495 -6.196 2.192 1.00 0.00 O ATOM 0 H SER A 29 -8.466 -6.587 5.996 1.00 0.00 H new ATOM 0 HA SER A 29 -7.304 -6.847 3.310 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.820 -7.191 3.964 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.883 -5.442 4.067 1.00 0.00 H new ATOM 0 HG SER A 29 -10.035 -5.412 1.960 1.00 0.00 H new ATOM 409 N HIS A 30 -6.040 -4.676 3.850 1.00 0.00 N ATOM 410 CA HIS A 30 -5.412 -3.361 3.795 1.00 0.00 C ATOM 411 C HIS A 30 -5.525 -2.762 2.397 1.00 0.00 C ATOM 412 O HIS A 30 -5.496 -3.481 1.398 1.00 0.00 O ATOM 413 CB HIS A 30 -3.941 -3.458 4.203 1.00 0.00 C ATOM 414 CG HIS A 30 -3.734 -3.532 5.684 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.494 -3.706 6.263 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.617 -3.454 6.707 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.625 -3.733 7.578 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.902 -3.581 7.872 1.00 0.00 N ATOM 0 H HIS A 30 -5.388 -5.458 3.794 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.934 -2.707 4.494 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.501 -4.340 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.406 -2.592 3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.685 -3.317 6.622 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.823 -3.858 8.290 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.295 -3.561 8.813 1.00 0.00 H new ATOM 427 N TYR A 31 -5.655 -1.441 2.334 1.00 0.00 N ATOM 428 CA TYR A 31 -5.773 -0.745 1.058 1.00 0.00 C ATOM 429 C TYR A 31 -4.814 0.439 0.993 1.00 0.00 C ATOM 430 O TYR A 31 -4.481 1.038 2.016 1.00 0.00 O ATOM 431 CB TYR A 31 -7.210 -0.264 0.846 1.00 0.00 C ATOM 432 CG TYR A 31 -8.224 -1.385 0.801 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.015 -1.676 1.905 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.389 -2.153 -0.345 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.943 -2.700 1.868 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.315 -3.178 -0.390 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.088 -3.448 0.719 1.00 0.00 C ATOM 438 OH TYR A 31 -11.011 -4.468 0.678 1.00 0.00 O ATOM 0 H TYR A 31 -5.681 -0.831 3.151 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.511 -1.446 0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.476 0.423 1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.262 0.299 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.903 -1.093 2.807 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.784 -1.946 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.551 -2.913 2.735 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.432 -3.764 -1.289 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.988 -4.895 -0.204 1.00 0.00 H new ATOM 448 N CYS A 32 -4.373 0.771 -0.216 1.00 0.00 N ATOM 449 CA CYS A 32 -3.451 1.884 -0.414 1.00 0.00 C ATOM 450 C CYS A 32 -4.162 3.220 -0.222 1.00 0.00 C ATOM 451 O CYS A 32 -5.384 3.269 -0.078 1.00 0.00 O ATOM 452 CB CYS A 32 -2.832 1.818 -1.811 1.00 0.00 C ATOM 453 SG CYS A 32 -1.122 2.440 -1.897 1.00 0.00 S ATOM 0 H CYS A 32 -4.639 0.286 -1.073 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.659 1.804 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.849 0.784 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.452 2.393 -2.499 1.00 0.00 H new ATOM 458 N THR A 33 -3.389 4.301 -0.221 1.00 0.00 N ATOM 459 CA THR A 33 -3.944 5.638 -0.047 1.00 0.00 C ATOM 460 C THR A 33 -3.856 6.437 -1.343 1.00 0.00 C ATOM 461 O THR A 33 -4.859 6.956 -1.833 1.00 0.00 O ATOM 462 CB THR A 33 -3.208 6.377 1.072 1.00 0.00 C ATOM 463 OG1 THR A 33 -1.878 6.675 0.686 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.146 5.594 2.366 1.00 0.00 C ATOM 0 H THR A 33 -2.376 4.277 -0.339 1.00 0.00 H new ATOM 0 HA THR A 33 -4.995 5.535 0.225 1.00 0.00 H new ATOM 0 HB THR A 33 -3.783 7.287 1.244 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.424 7.149 1.414 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.611 6.175 3.117 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.158 5.391 2.717 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.625 4.652 2.197 1.00 0.00 H new ATOM 472 N GLY A 34 -2.650 6.531 -1.893 1.00 0.00 N ATOM 473 CA GLY A 34 -2.452 7.268 -3.128 1.00 0.00 C ATOM 474 C GLY A 34 -1.555 8.477 -2.944 1.00 0.00 C ATOM 475 O GLY A 34 -1.941 9.600 -3.269 1.00 0.00 O ATOM 0 H GLY A 34 -1.806 6.110 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.016 6.606 -3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.419 7.592 -3.513 1.00 0.00 H new ATOM 479 N ARG A 35 -0.355 8.246 -2.422 1.00 0.00 N ATOM 480 CA ARG A 35 0.601 9.325 -2.195 1.00 0.00 C ATOM 481 C ARG A 35 1.917 8.780 -1.650 1.00 0.00 C ATOM 482 O ARG A 35 2.995 9.237 -2.028 1.00 0.00 O ATOM 483 CB ARG A 35 0.018 10.356 -1.225 1.00 0.00 C ATOM 484 CG ARG A 35 -0.460 11.629 -1.906 1.00 0.00 C ATOM 485 CD ARG A 35 -1.722 12.170 -1.254 1.00 0.00 C ATOM 486 NE ARG A 35 -2.909 11.415 -1.649 1.00 0.00 N ATOM 487 CZ ARG A 35 -4.141 11.699 -1.232 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.351 12.719 -0.409 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.165 10.962 -1.639 1.00 0.00 N ATOM 0 H ARG A 35 -0.021 7.322 -2.148 1.00 0.00 H new ATOM 0 HA ARG A 35 0.799 9.809 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.817 9.906 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.774 10.613 -0.483 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.326 12.383 -1.862 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.651 11.429 -2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.614 12.134 -0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.851 13.217 -1.527 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.787 10.624 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.567 13.289 -0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.297 12.932 -0.092 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.009 10.177 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.109 11.180 -1.319 1.00 0.00 H new ATOM 503 N SER A 36 1.819 7.799 -0.760 1.00 0.00 N ATOM 504 CA SER A 36 3.000 7.188 -0.161 1.00 0.00 C ATOM 505 C SER A 36 3.021 5.684 -0.412 1.00 0.00 C ATOM 506 O SER A 36 2.056 5.117 -0.925 1.00 0.00 O ATOM 507 CB SER A 36 3.035 7.466 1.343 1.00 0.00 C ATOM 508 OG SER A 36 1.792 7.158 1.949 1.00 0.00 O ATOM 0 H SER A 36 0.933 7.409 -0.437 1.00 0.00 H new ATOM 0 HA SER A 36 3.882 7.628 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.825 6.875 1.807 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.277 8.514 1.516 1.00 0.00 H new ATOM 0 HG SER A 36 1.842 7.343 2.910 1.00 0.00 H new ATOM 514 N CYS A 37 4.127 5.044 -0.047 1.00 0.00 N ATOM 515 CA CYS A 37 4.274 3.605 -0.233 1.00 0.00 C ATOM 516 C CYS A 37 4.590 2.914 1.090 1.00 0.00 C ATOM 517 O CYS A 37 5.266 1.886 1.119 1.00 0.00 O ATOM 518 CB CYS A 37 5.378 3.311 -1.250 1.00 0.00 C ATOM 519 SG CYS A 37 5.447 1.572 -1.790 1.00 0.00 S ATOM 0 H CYS A 37 4.934 5.499 0.379 1.00 0.00 H new ATOM 0 HA CYS A 37 3.328 3.215 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.231 3.946 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.340 3.584 -0.816 1.00 0.00 H new ATOM 524 N GLU A 38 4.097 3.487 2.184 1.00 0.00 N ATOM 525 CA GLU A 38 4.327 2.926 3.510 1.00 0.00 C ATOM 526 C GLU A 38 3.032 2.375 4.100 1.00 0.00 C ATOM 527 O GLU A 38 2.276 3.099 4.748 1.00 0.00 O ATOM 528 CB GLU A 38 4.912 3.989 4.442 1.00 0.00 C ATOM 529 CG GLU A 38 6.266 4.513 3.991 1.00 0.00 C ATOM 530 CD GLU A 38 6.598 5.864 4.594 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.578 5.981 5.837 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.879 6.805 3.822 1.00 0.00 O ATOM 0 H GLU A 38 3.536 4.339 2.178 1.00 0.00 H new ATOM 0 HA GLU A 38 5.039 2.106 3.411 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.214 4.823 4.512 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.009 3.569 5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.039 3.796 4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.277 4.592 2.904 1.00 0.00 H new ATOM 539 N CYS A 39 2.784 1.090 3.870 1.00 0.00 N ATOM 540 CA CYS A 39 1.581 0.440 4.378 1.00 0.00 C ATOM 541 C CYS A 39 1.509 0.538 5.902 1.00 0.00 C ATOM 542 O CYS A 39 2.292 -0.098 6.608 1.00 0.00 O ATOM 543 CB CYS A 39 1.553 -1.029 3.951 1.00 0.00 C ATOM 544 SG CYS A 39 -0.123 -1.708 3.730 1.00 0.00 S ATOM 0 H CYS A 39 3.400 0.478 3.335 1.00 0.00 H new ATOM 0 HA CYS A 39 0.716 0.953 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.102 -1.135 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.079 -1.623 4.698 1.00 0.00 H new ATOM 549 N PRO A 40 0.567 1.339 6.434 1.00 0.00 N ATOM 550 CA PRO A 40 0.406 1.510 7.882 1.00 0.00 C ATOM 551 C PRO A 40 0.280 0.177 8.612 1.00 0.00 C ATOM 552 O PRO A 40 0.257 -0.884 7.988 1.00 0.00 O ATOM 553 CB PRO A 40 -0.891 2.312 8.006 1.00 0.00 C ATOM 554 CG PRO A 40 -1.010 3.042 6.714 1.00 0.00 C ATOM 555 CD PRO A 40 -0.413 2.138 5.673 1.00 0.00 C ATOM 0 HA PRO A 40 1.269 2.001 8.332 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.747 1.657 8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.850 3.002 8.848 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.052 3.265 6.486 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.481 3.994 6.754 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.170 1.507 5.207 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.065 2.706 4.874 1.00 0.00 H new ATOM 563 N SER A 41 0.199 0.239 9.937 1.00 0.00 N ATOM 564 CA SER A 41 0.075 -0.964 10.752 1.00 0.00 C ATOM 565 C SER A 41 -1.386 -1.240 11.096 1.00 0.00 C ATOM 566 O SER A 41 -1.792 -2.393 11.239 1.00 0.00 O ATOM 567 CB SER A 41 0.894 -0.822 12.036 1.00 0.00 C ATOM 568 OG SER A 41 2.243 -0.498 11.747 1.00 0.00 O ATOM 0 H SER A 41 0.217 1.109 10.469 1.00 0.00 H new ATOM 0 HA SER A 41 0.459 -1.805 10.175 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.457 -0.047 12.666 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.853 -1.753 12.602 1.00 0.00 H new ATOM 0 HG SER A 41 2.745 -0.411 12.584 1.00 0.00 H new ATOM 574 N TYR A 42 -2.169 -0.175 11.226 1.00 0.00 N ATOM 575 CA TYR A 42 -3.585 -0.303 11.552 1.00 0.00 C ATOM 576 C TYR A 42 -4.396 -0.689 10.318 1.00 0.00 C ATOM 577 O TYR A 42 -4.029 -0.349 9.193 1.00 0.00 O ATOM 578 CB TYR A 42 -4.115 1.008 12.136 1.00 0.00 C ATOM 579 CG TYR A 42 -3.783 2.222 11.299 1.00 0.00 C ATOM 580 CD1 TYR A 42 -4.580 2.586 10.221 1.00 0.00 C ATOM 581 CD2 TYR A 42 -2.672 3.006 11.587 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.280 3.695 9.453 1.00 0.00 C ATOM 583 CE2 TYR A 42 -2.366 4.117 10.825 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.172 4.457 9.759 1.00 0.00 C ATOM 585 OH TYR A 42 -2.870 5.562 8.998 1.00 0.00 O ATOM 0 H TYR A 42 -1.848 0.786 11.111 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.691 -1.093 12.295 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.197 0.937 12.244 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -3.703 1.143 13.136 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.449 1.992 9.979 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.037 2.742 12.420 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.910 3.964 8.618 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.500 4.716 11.063 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.060 5.988 9.347 1.00 0.00 H new