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 21 THR OG1 : rot 126:sc= 1.2 USER MOD Set 1.2: A 29 SER OG : rot 180:sc= 1.08 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= -0.396 (180deg=-0.468) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 84:sc= -0.0179 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.274 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 19:sc= 0.597 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -56:sc= 1.1 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -10.464 10.579 -0.995 1.00 0.00 N ATOM 43 CA CYS A 4 -9.513 9.724 -1.696 1.00 0.00 C ATOM 44 C CYS A 4 -8.243 9.534 -0.874 1.00 0.00 C ATOM 45 O CYS A 4 -7.478 10.476 -0.668 1.00 0.00 O ATOM 46 CB CYS A 4 -9.167 10.321 -3.061 1.00 0.00 C ATOM 47 SG CYS A 4 -10.399 9.976 -4.358 1.00 0.00 S ATOM 0 HA CYS A 4 -9.979 8.749 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.058 11.400 -2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.200 9.933 -3.381 1.00 0.00 H new ATOM 52 N THR A 5 -8.024 8.309 -0.407 1.00 0.00 N ATOM 53 CA THR A 5 -6.845 7.996 0.392 1.00 0.00 C ATOM 54 C THR A 5 -5.583 8.030 -0.464 1.00 0.00 C ATOM 55 O THR A 5 -5.315 7.104 -1.229 1.00 0.00 O ATOM 56 CB THR A 5 -6.996 6.620 1.044 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.348 6.373 1.385 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.168 6.459 2.300 1.00 0.00 C ATOM 0 H THR A 5 -8.647 7.518 -0.568 1.00 0.00 H new ATOM 0 HA THR A 5 -6.754 8.752 1.172 1.00 0.00 H new ATOM 0 HB THR A 5 -6.640 5.907 0.300 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.425 5.488 1.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.321 5.461 2.712 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.113 6.594 2.060 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.472 7.205 3.034 1.00 0.00 H new ATOM 66 N THR A 6 -4.811 9.103 -0.329 1.00 0.00 N ATOM 67 CA THR A 6 -3.577 9.257 -1.090 1.00 0.00 C ATOM 68 C THR A 6 -2.421 8.537 -0.403 1.00 0.00 C ATOM 69 O THR A 6 -2.463 8.282 0.800 1.00 0.00 O ATOM 70 CB THR A 6 -3.240 10.739 -1.262 1.00 0.00 C ATOM 71 OG1 THR A 6 -3.719 11.493 -0.163 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.823 11.342 -2.522 1.00 0.00 C ATOM 0 H THR A 6 -5.018 9.879 0.300 1.00 0.00 H new ATOM 0 HA THR A 6 -3.728 8.810 -2.073 1.00 0.00 H new ATOM 0 HB THR A 6 -2.153 10.783 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.492 12.438 -0.291 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.547 12.395 -2.583 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.434 10.814 -3.392 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.909 11.253 -2.499 1.00 0.00 H new ATOM 80 N GLY A 7 -1.391 8.209 -1.177 1.00 0.00 N ATOM 81 CA GLY A 7 -0.240 7.519 -0.625 1.00 0.00 C ATOM 82 C GLY A 7 0.323 6.477 -1.574 1.00 0.00 C ATOM 83 O GLY A 7 -0.062 6.427 -2.742 1.00 0.00 O ATOM 0 H GLY A 7 -1.333 8.409 -2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.536 8.246 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.523 7.038 0.311 1.00 0.00 H new ATOM 87 N PRO A 8 1.245 5.624 -1.097 1.00 0.00 N ATOM 88 CA PRO A 8 1.859 4.580 -1.923 1.00 0.00 C ATOM 89 C PRO A 8 0.913 3.413 -2.188 1.00 0.00 C ATOM 90 O PRO A 8 0.806 2.933 -3.317 1.00 0.00 O ATOM 91 CB PRO A 8 3.049 4.123 -1.081 1.00 0.00 C ATOM 92 CG PRO A 8 2.639 4.388 0.326 1.00 0.00 C ATOM 93 CD PRO A 8 1.766 5.614 0.285 1.00 0.00 C ATOM 0 HA PRO A 8 2.132 4.950 -2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.263 3.066 -1.239 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.953 4.674 -1.341 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.097 3.538 0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.510 4.551 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.960 5.557 1.017 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.334 6.518 0.506 1.00 0.00 H new ATOM 101 N CYS A 9 0.231 2.958 -1.142 1.00 0.00 N ATOM 102 CA CYS A 9 -0.703 1.844 -1.265 1.00 0.00 C ATOM 103 C CYS A 9 -2.087 2.334 -1.681 1.00 0.00 C ATOM 104 O CYS A 9 -3.077 2.100 -0.987 1.00 0.00 O ATOM 105 CB CYS A 9 -0.790 1.077 0.057 1.00 0.00 C ATOM 106 SG CYS A 9 -1.889 -0.376 0.004 1.00 0.00 S ATOM 0 H CYS A 9 0.307 3.343 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.331 1.174 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.210 0.752 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.139 1.755 0.836 1.00 0.00 H new ATOM 111 N CYS A 10 -2.148 3.014 -2.821 1.00 0.00 N ATOM 112 CA CYS A 10 -3.410 3.537 -3.336 1.00 0.00 C ATOM 113 C CYS A 10 -3.527 3.279 -4.835 1.00 0.00 C ATOM 114 O CYS A 10 -2.580 3.503 -5.589 1.00 0.00 O ATOM 115 CB CYS A 10 -3.524 5.039 -3.057 1.00 0.00 C ATOM 116 SG CYS A 10 -2.809 5.565 -1.465 1.00 0.00 S ATOM 0 H CYS A 10 -1.338 3.216 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.223 3.021 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.030 5.584 -3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.576 5.322 -3.080 1.00 0.00 H new ATOM 121 N ARG A 11 -4.694 2.806 -5.261 1.00 0.00 N ATOM 122 CA ARG A 11 -4.931 2.517 -6.671 1.00 0.00 C ATOM 123 C ARG A 11 -4.806 3.781 -7.513 1.00 0.00 C ATOM 124 O ARG A 11 -4.349 3.737 -8.656 1.00 0.00 O ATOM 125 CB ARG A 11 -6.317 1.899 -6.861 1.00 0.00 C ATOM 126 CG ARG A 11 -6.450 1.082 -8.136 1.00 0.00 C ATOM 127 CD ARG A 11 -7.083 1.894 -9.254 1.00 0.00 C ATOM 128 NE ARG A 11 -6.083 2.441 -10.168 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.461 1.725 -11.101 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.731 0.433 -11.246 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.565 2.301 -11.891 1.00 0.00 N ATOM 0 H ARG A 11 -5.489 2.615 -4.651 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.175 1.805 -7.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.542 1.261 -6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.062 2.694 -6.870 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.466 0.733 -8.450 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.055 0.196 -7.941 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.777 1.264 -9.811 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.666 2.709 -8.825 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.848 3.430 -10.086 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.418 -0.015 -10.640 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.251 -0.111 -11.963 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.353 3.293 -11.783 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.088 1.752 -12.606 1.00 0.00 H new ATOM 145 N GLN A 12 -5.219 4.903 -6.936 1.00 0.00 N ATOM 146 CA GLN A 12 -5.166 6.196 -7.614 1.00 0.00 C ATOM 147 C GLN A 12 -6.022 7.213 -6.869 1.00 0.00 C ATOM 148 O GLN A 12 -5.736 8.410 -6.875 1.00 0.00 O ATOM 149 CB GLN A 12 -5.648 6.074 -9.064 1.00 0.00 C ATOM 150 CG GLN A 12 -4.519 6.075 -10.082 1.00 0.00 C ATOM 151 CD GLN A 12 -4.790 7.000 -11.253 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.870 6.974 -11.843 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.807 7.825 -11.594 1.00 0.00 N ATOM 0 H GLN A 12 -5.598 4.944 -5.990 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.130 6.534 -7.622 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.222 5.154 -9.171 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.325 6.899 -9.284 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.593 6.377 -9.592 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.368 5.061 -10.452 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.928 7.812 -11.077 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.931 8.471 -12.373 1.00 0.00 H new ATOM 162 N CYS A 13 -7.076 6.721 -6.225 1.00 0.00 N ATOM 163 CA CYS A 13 -7.982 7.576 -5.469 1.00 0.00 C ATOM 164 C CYS A 13 -8.696 6.782 -4.379 1.00 0.00 C ATOM 165 O CYS A 13 -9.799 7.136 -3.962 1.00 0.00 O ATOM 166 CB CYS A 13 -9.007 8.220 -6.405 1.00 0.00 C ATOM 167 SG CYS A 13 -9.311 9.986 -6.072 1.00 0.00 S ATOM 0 H CYS A 13 -7.323 5.732 -6.212 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.392 8.360 -4.994 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.664 8.109 -7.434 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.949 7.678 -6.323 1.00 0.00 H new ATOM 172 N LYS A 14 -8.061 5.705 -3.922 1.00 0.00 N ATOM 173 CA LYS A 14 -8.638 4.863 -2.882 1.00 0.00 C ATOM 174 C LYS A 14 -7.642 3.802 -2.426 1.00 0.00 C ATOM 175 O LYS A 14 -6.593 3.614 -3.044 1.00 0.00 O ATOM 176 CB LYS A 14 -9.917 4.194 -3.389 1.00 0.00 C ATOM 177 CG LYS A 14 -10.861 3.765 -2.277 1.00 0.00 C ATOM 178 CD LYS A 14 -12.281 3.588 -2.790 1.00 0.00 C ATOM 179 CE LYS A 14 -13.115 4.838 -2.563 1.00 0.00 C ATOM 180 NZ LYS A 14 -12.508 6.036 -3.206 1.00 0.00 N ATOM 0 H LYS A 14 -7.148 5.397 -4.256 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.881 5.497 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.440 4.884 -4.052 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.649 3.321 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.511 2.829 -1.842 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.850 4.510 -1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.258 3.353 -3.854 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.748 2.741 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -14.118 4.682 -2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.220 5.015 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.141 6.853 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.590 6.241 -2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.369 5.853 -4.220 1.00 0.00 H new ATOM 194 N LEU A 15 -7.976 3.111 -1.342 1.00 0.00 N ATOM 195 CA LEU A 15 -7.113 2.069 -0.801 1.00 0.00 C ATOM 196 C LEU A 15 -6.897 0.954 -1.819 1.00 0.00 C ATOM 197 O LEU A 15 -7.833 0.528 -2.495 1.00 0.00 O ATOM 198 CB LEU A 15 -7.719 1.490 0.479 1.00 0.00 C ATOM 199 CG LEU A 15 -7.624 2.394 1.709 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.406 1.798 2.869 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.169 2.608 2.099 1.00 0.00 C ATOM 0 H LEU A 15 -8.840 3.255 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.147 2.519 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.769 1.263 0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.223 0.546 0.702 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.060 3.362 1.462 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.328 2.454 3.736 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.454 1.694 2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.998 0.818 3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.119 3.253 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.709 1.647 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.636 3.077 1.272 1.00 0.00 H new ATOM 213 N LYS A 16 -5.659 0.483 -1.919 1.00 0.00 N ATOM 214 CA LYS A 16 -5.322 -0.587 -2.851 1.00 0.00 C ATOM 215 C LYS A 16 -5.885 -1.920 -2.362 1.00 0.00 C ATOM 216 O LYS A 16 -6.112 -2.105 -1.167 1.00 0.00 O ATOM 217 CB LYS A 16 -3.804 -0.687 -3.019 1.00 0.00 C ATOM 218 CG LYS A 16 -3.300 -0.151 -4.349 1.00 0.00 C ATOM 219 CD LYS A 16 -1.795 0.062 -4.329 1.00 0.00 C ATOM 220 CE LYS A 16 -1.290 0.589 -5.663 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.914 -0.514 -6.590 1.00 0.00 N ATOM 0 H LYS A 16 -4.873 0.825 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.768 -0.354 -3.818 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.321 -0.139 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.504 -1.730 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.559 -0.849 -5.145 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.799 0.791 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.536 0.765 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.296 -0.879 -4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.061 1.205 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.426 1.233 -5.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.575 -0.113 -7.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.160 -1.087 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.744 -1.114 -6.771 1.00 0.00 H new ATOM 235 N PRO A 17 -6.116 -2.872 -3.282 1.00 0.00 N ATOM 236 CA PRO A 17 -6.653 -4.191 -2.934 1.00 0.00 C ATOM 237 C PRO A 17 -5.762 -4.932 -1.942 1.00 0.00 C ATOM 238 O PRO A 17 -4.555 -5.058 -2.150 1.00 0.00 O ATOM 239 CB PRO A 17 -6.698 -4.938 -4.274 1.00 0.00 C ATOM 240 CG PRO A 17 -5.802 -4.169 -5.185 1.00 0.00 C ATOM 241 CD PRO A 17 -5.873 -2.741 -4.727 1.00 0.00 C ATOM 0 HA PRO A 17 -7.626 -4.114 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.356 -5.967 -4.162 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.714 -4.981 -4.666 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.780 -4.544 -5.135 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.126 -4.263 -6.222 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.948 -2.204 -4.934 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.676 -2.197 -5.224 1.00 0.00 H new ATOM 249 N ALA A 18 -6.366 -5.419 -0.862 1.00 0.00 N ATOM 250 CA ALA A 18 -5.629 -6.148 0.166 1.00 0.00 C ATOM 251 C ALA A 18 -4.789 -7.267 -0.443 1.00 0.00 C ATOM 252 O ALA A 18 -5.322 -8.206 -1.034 1.00 0.00 O ATOM 253 CB ALA A 18 -6.590 -6.713 1.202 1.00 0.00 C ATOM 0 H ALA A 18 -7.364 -5.322 -0.676 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.951 -5.448 0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.028 -7.254 1.963 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.141 -5.897 1.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.290 -7.393 0.716 1.00 0.00 H new ATOM 259 N GLY A 19 -3.473 -7.157 -0.297 1.00 0.00 N ATOM 260 CA GLY A 19 -2.578 -8.162 -0.839 1.00 0.00 C ATOM 261 C GLY A 19 -1.734 -7.632 -1.982 1.00 0.00 C ATOM 262 O GLY A 19 -1.239 -8.402 -2.806 1.00 0.00 O ATOM 0 H GLY A 19 -3.010 -6.388 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.924 -8.526 -0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.162 -9.014 -1.187 1.00 0.00 H new ATOM 266 N THR A 20 -1.569 -6.314 -2.034 1.00 0.00 N ATOM 267 CA THR A 20 -0.780 -5.681 -3.084 1.00 0.00 C ATOM 268 C THR A 20 0.490 -5.060 -2.510 1.00 0.00 C ATOM 269 O THR A 20 0.430 -4.130 -1.706 1.00 0.00 O ATOM 270 CB THR A 20 -1.608 -4.611 -3.797 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.788 -5.173 -4.343 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.863 -3.926 -4.922 1.00 0.00 C ATOM 0 H THR A 20 -1.972 -5.663 -1.360 1.00 0.00 H new ATOM 0 HA THR A 20 -0.494 -6.449 -3.803 1.00 0.00 H new ATOM 0 HB THR A 20 -1.839 -3.869 -3.033 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.480 -5.218 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.509 -3.179 -5.384 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.028 -3.440 -4.525 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.571 -4.665 -5.668 1.00 0.00 H new ATOM 280 N THR A 21 1.639 -5.582 -2.928 1.00 0.00 N ATOM 281 CA THR A 21 2.923 -5.079 -2.455 1.00 0.00 C ATOM 282 C THR A 21 3.092 -3.603 -2.800 1.00 0.00 C ATOM 283 O THR A 21 2.626 -3.141 -3.842 1.00 0.00 O ATOM 284 CB THR A 21 4.066 -5.892 -3.065 1.00 0.00 C ATOM 285 OG1 THR A 21 5.313 -5.264 -2.823 1.00 0.00 O ATOM 286 CG2 THR A 21 3.931 -6.084 -4.560 1.00 0.00 C ATOM 0 H THR A 21 1.707 -6.353 -3.593 1.00 0.00 H new ATOM 0 HA THR A 21 2.949 -5.183 -1.370 1.00 0.00 H new ATOM 0 HB THR A 21 4.016 -6.868 -2.583 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.921 -5.899 -2.390 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.774 -6.669 -4.929 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.001 -6.610 -4.777 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.921 -5.112 -5.052 1.00 0.00 H new ATOM 294 N CYS A 22 3.763 -2.868 -1.919 1.00 0.00 N ATOM 295 CA CYS A 22 3.995 -1.444 -2.130 1.00 0.00 C ATOM 296 C CYS A 22 5.229 -1.217 -2.997 1.00 0.00 C ATOM 297 O CYS A 22 5.128 -0.739 -4.127 1.00 0.00 O ATOM 298 CB CYS A 22 4.162 -0.729 -0.788 1.00 0.00 C ATOM 299 SG CYS A 22 2.688 -0.799 0.281 1.00 0.00 S ATOM 0 H CYS A 22 4.156 -3.235 -1.052 1.00 0.00 H new ATOM 0 HA CYS A 22 3.128 -1.033 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.005 -1.170 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.414 0.315 -0.974 1.00 0.00 H new ATOM 304 N TRP A 23 6.395 -1.564 -2.460 1.00 0.00 N ATOM 305 CA TRP A 23 7.650 -1.399 -3.184 1.00 0.00 C ATOM 306 C TRP A 23 8.188 -2.747 -3.653 1.00 0.00 C ATOM 307 O TRP A 23 8.011 -3.764 -2.983 1.00 0.00 O ATOM 308 CB TRP A 23 8.685 -0.702 -2.299 1.00 0.00 C ATOM 309 CG TRP A 23 9.986 -0.446 -2.996 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.167 0.204 -4.183 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.290 -0.835 -2.548 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.504 0.243 -4.500 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.213 -0.389 -3.512 1.00 0.00 C ATOM 314 CE3 TRP A 23 11.766 -1.517 -1.424 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.583 -0.603 -3.387 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.127 -1.729 -1.301 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.021 -1.273 -2.277 1.00 0.00 C ATOM 0 H TRP A 23 6.496 -1.961 -1.526 1.00 0.00 H new ATOM 0 HA TRP A 23 7.457 -0.781 -4.061 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.275 0.246 -1.950 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.868 -1.314 -1.416 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.376 0.626 -4.785 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.903 0.672 -5.335 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.083 -1.872 -0.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.275 -0.253 -4.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.507 -2.255 -0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.078 -1.454 -2.151 1.00 0.00 H new ATOM 328 N ARG A 24 8.847 -2.746 -4.808 1.00 0.00 N ATOM 329 CA ARG A 24 9.411 -3.969 -5.366 1.00 0.00 C ATOM 330 C ARG A 24 10.936 -3.924 -5.344 1.00 0.00 C ATOM 331 O ARG A 24 11.539 -2.873 -5.561 1.00 0.00 O ATOM 332 CB ARG A 24 8.916 -4.177 -6.799 1.00 0.00 C ATOM 333 CG ARG A 24 7.617 -4.960 -6.886 1.00 0.00 C ATOM 334 CD ARG A 24 7.077 -4.987 -8.307 1.00 0.00 C ATOM 335 NE ARG A 24 5.650 -5.299 -8.344 1.00 0.00 N ATOM 336 CZ ARG A 24 4.865 -5.049 -9.389 1.00 0.00 C ATOM 337 NH1 ARG A 24 5.362 -4.485 -10.483 1.00 0.00 N ATOM 338 NH2 ARG A 24 3.578 -5.364 -9.341 1.00 0.00 N ATOM 0 H ARG A 24 9.003 -1.912 -5.375 1.00 0.00 H new ATOM 0 HA ARG A 24 9.081 -4.806 -4.750 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.777 -3.204 -7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.685 -4.700 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.782 -5.980 -6.539 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.876 -4.513 -6.223 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.249 -4.020 -8.779 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.625 -5.728 -8.889 1.00 0.00 H new ATOM 0 HE ARG A 24 5.231 -5.733 -7.521 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.351 -4.240 -10.526 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.755 -4.296 -11.280 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.190 -5.798 -8.503 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.976 -5.173 -10.142 1.00 0.00 H new ATOM 352 N THR A 25 11.553 -5.071 -5.081 1.00 0.00 N ATOM 353 CA THR A 25 13.007 -5.163 -5.031 1.00 0.00 C ATOM 354 C THR A 25 13.453 -6.602 -4.790 1.00 0.00 C ATOM 355 O THR A 25 12.664 -7.443 -4.359 1.00 0.00 O ATOM 356 CB THR A 25 13.559 -4.255 -3.931 1.00 0.00 C ATOM 357 OG1 THR A 25 14.934 -4.513 -3.709 1.00 0.00 O ATOM 358 CG2 THR A 25 12.842 -4.415 -2.607 1.00 0.00 C ATOM 0 H THR A 25 11.068 -5.950 -4.899 1.00 0.00 H new ATOM 0 HA THR A 25 13.400 -4.836 -5.994 1.00 0.00 H new ATOM 0 HB THR A 25 13.402 -3.238 -4.291 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.268 -3.921 -3.003 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.283 -3.743 -1.871 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.787 -4.173 -2.733 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.940 -5.444 -2.262 1.00 0.00 H new ATOM 366 N SER A 26 14.722 -6.878 -5.070 1.00 0.00 N ATOM 367 CA SER A 26 15.273 -8.215 -4.884 1.00 0.00 C ATOM 368 C SER A 26 15.868 -8.368 -3.486 1.00 0.00 C ATOM 369 O SER A 26 17.012 -8.795 -3.329 1.00 0.00 O ATOM 370 CB SER A 26 16.341 -8.501 -5.942 1.00 0.00 C ATOM 371 OG SER A 26 16.479 -9.894 -6.164 1.00 0.00 O ATOM 0 H SER A 26 15.389 -6.193 -5.427 1.00 0.00 H new ATOM 0 HA SER A 26 14.462 -8.935 -4.994 1.00 0.00 H new ATOM 0 HB2 SER A 26 16.074 -8.005 -6.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 17.296 -8.084 -5.621 1.00 0.00 H new ATOM 0 HG SER A 26 17.166 -10.050 -6.845 1.00 0.00 H new ATOM 377 N VAL A 27 15.082 -8.016 -2.474 1.00 0.00 N ATOM 378 CA VAL A 27 15.530 -8.114 -1.090 1.00 0.00 C ATOM 379 C VAL A 27 14.354 -8.332 -0.145 1.00 0.00 C ATOM 380 O VAL A 27 14.406 -9.183 0.743 1.00 0.00 O ATOM 381 CB VAL A 27 16.296 -6.851 -0.655 1.00 0.00 C ATOM 382 CG1 VAL A 27 16.925 -7.052 0.715 1.00 0.00 C ATOM 383 CG2 VAL A 27 17.352 -6.486 -1.687 1.00 0.00 C ATOM 0 H VAL A 27 14.133 -7.661 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 27 16.200 -8.972 -1.036 1.00 0.00 H new ATOM 0 HB VAL A 27 15.588 -6.025 -0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 27 17.462 -6.149 1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 27 16.144 -7.261 1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 27 17.620 -7.891 0.677 1.00 0.00 H new ATOM 0 HG21 VAL A 27 17.883 -5.591 -1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.058 -7.310 -1.792 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.872 -6.295 -2.647 1.00 0.00 H new ATOM 393 N SER A 28 13.297 -7.556 -0.343 1.00 0.00 N ATOM 394 CA SER A 28 12.104 -7.659 0.489 1.00 0.00 C ATOM 395 C SER A 28 10.877 -7.135 -0.250 1.00 0.00 C ATOM 396 O SER A 28 10.971 -6.698 -1.397 1.00 0.00 O ATOM 397 CB SER A 28 12.298 -6.884 1.793 1.00 0.00 C ATOM 398 OG SER A 28 13.024 -7.649 2.740 1.00 0.00 O ATOM 0 H SER A 28 13.241 -6.847 -1.074 1.00 0.00 H new ATOM 0 HA SER A 28 11.943 -8.712 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.828 -5.953 1.591 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.326 -6.614 2.207 1.00 0.00 H new ATOM 0 HG SER A 28 13.504 -8.369 2.280 1.00 0.00 H new ATOM 404 N SER A 29 9.728 -7.181 0.416 1.00 0.00 N ATOM 405 CA SER A 29 8.482 -6.710 -0.178 1.00 0.00 C ATOM 406 C SER A 29 7.529 -6.193 0.896 1.00 0.00 C ATOM 407 O SER A 29 7.503 -6.705 2.015 1.00 0.00 O ATOM 408 CB SER A 29 7.813 -7.834 -0.971 1.00 0.00 C ATOM 409 OG SER A 29 6.755 -7.335 -1.770 1.00 0.00 O ATOM 0 H SER A 29 9.634 -7.539 1.366 1.00 0.00 H new ATOM 0 HA SER A 29 8.719 -5.889 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.551 -8.325 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.430 -8.589 -0.285 1.00 0.00 H new ATOM 0 HG SER A 29 6.345 -8.073 -2.268 1.00 0.00 H new ATOM 415 N HIS A 30 6.748 -5.177 0.547 1.00 0.00 N ATOM 416 CA HIS A 30 5.793 -4.591 1.481 1.00 0.00 C ATOM 417 C HIS A 30 4.361 -4.933 1.082 1.00 0.00 C ATOM 418 O HIS A 30 3.671 -4.127 0.457 1.00 0.00 O ATOM 419 CB HIS A 30 5.970 -3.072 1.538 1.00 0.00 C ATOM 420 CG HIS A 30 7.198 -2.640 2.277 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.178 -2.228 3.593 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.489 -2.558 1.879 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.403 -1.910 3.972 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.217 -2.102 2.950 1.00 0.00 N ATOM 0 H HIS A 30 6.757 -4.742 -0.375 1.00 0.00 H new ATOM 0 HA HIS A 30 5.985 -5.010 2.469 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.011 -2.681 0.521 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.095 -2.630 2.014 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.875 -2.805 0.901 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.690 -1.554 4.950 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.224 -1.938 2.955 1.00 0.00 H new ATOM 433 N TYR A 31 3.921 -6.133 1.447 1.00 0.00 N ATOM 434 CA TYR A 31 2.571 -6.581 1.126 1.00 0.00 C ATOM 435 C TYR A 31 1.531 -5.769 1.891 1.00 0.00 C ATOM 436 O TYR A 31 1.431 -5.865 3.114 1.00 0.00 O ATOM 437 CB TYR A 31 2.414 -8.067 1.453 1.00 0.00 C ATOM 438 CG TYR A 31 2.871 -8.984 0.340 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.953 -9.836 0.517 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.219 -8.996 -0.887 1.00 0.00 C ATOM 441 CE1 TYR A 31 4.374 -10.675 -0.497 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.634 -9.832 -1.906 1.00 0.00 C ATOM 443 CZ TYR A 31 3.711 -10.669 -1.706 1.00 0.00 C ATOM 444 OH TYR A 31 4.127 -11.503 -2.719 1.00 0.00 O ATOM 0 H TYR A 31 4.479 -6.812 1.965 1.00 0.00 H new ATOM 0 HA TYR A 31 2.410 -6.431 0.059 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.982 -8.294 2.355 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.367 -8.273 1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.474 -9.843 1.463 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.375 -8.342 -1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.218 -11.332 -0.343 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.117 -9.830 -2.854 1.00 0.00 H new ATOM 0 HH TYR A 31 3.553 -11.377 -3.503 1.00 0.00 H new ATOM 454 N CYS A 32 0.758 -4.971 1.162 1.00 0.00 N ATOM 455 CA CYS A 32 -0.275 -4.143 1.772 1.00 0.00 C ATOM 456 C CYS A 32 -1.453 -4.996 2.232 1.00 0.00 C ATOM 457 O CYS A 32 -1.780 -6.007 1.610 1.00 0.00 O ATOM 458 CB CYS A 32 -0.756 -3.079 0.784 1.00 0.00 C ATOM 459 SG CYS A 32 -1.265 -1.514 1.565 1.00 0.00 S ATOM 0 H CYS A 32 0.828 -4.880 0.148 1.00 0.00 H new ATOM 0 HA CYS A 32 0.157 -3.650 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.042 -2.874 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.596 -3.479 0.216 1.00 0.00 H new ATOM 464 N THR A 33 -2.085 -4.583 3.326 1.00 0.00 N ATOM 465 CA THR A 33 -3.226 -5.312 3.869 1.00 0.00 C ATOM 466 C THR A 33 -4.548 -4.724 3.376 1.00 0.00 C ATOM 467 O THR A 33 -5.612 -5.043 3.906 1.00 0.00 O ATOM 468 CB THR A 33 -3.186 -5.290 5.398 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.391 -5.804 5.939 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.979 -3.905 5.971 1.00 0.00 C ATOM 0 H THR A 33 -1.827 -3.749 3.853 1.00 0.00 H new ATOM 0 HA THR A 33 -3.161 -6.342 3.520 1.00 0.00 H new ATOM 0 HB THR A 33 -2.333 -5.911 5.674 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.151 -5.292 5.590 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.960 -3.961 7.059 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.033 -3.500 5.612 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.795 -3.255 5.655 1.00 0.00 H new ATOM 478 N GLY A 34 -4.477 -3.866 2.361 1.00 0.00 N ATOM 479 CA GLY A 34 -5.678 -3.253 1.820 1.00 0.00 C ATOM 480 C GLY A 34 -6.530 -2.591 2.886 1.00 0.00 C ATOM 481 O GLY A 34 -7.741 -2.444 2.720 1.00 0.00 O ATOM 0 H GLY A 34 -3.610 -3.585 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.397 -2.511 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.269 -4.012 1.308 1.00 0.00 H new ATOM 485 N ARG A 35 -5.897 -2.190 3.985 1.00 0.00 N ATOM 486 CA ARG A 35 -6.607 -1.541 5.081 1.00 0.00 C ATOM 487 C ARG A 35 -6.288 -0.050 5.128 1.00 0.00 C ATOM 488 O ARG A 35 -7.141 0.767 5.477 1.00 0.00 O ATOM 489 CB ARG A 35 -6.238 -2.195 6.414 1.00 0.00 C ATOM 490 CG ARG A 35 -7.295 -2.019 7.491 1.00 0.00 C ATOM 491 CD ARG A 35 -6.852 -2.628 8.812 1.00 0.00 C ATOM 492 NE ARG A 35 -7.369 -1.885 9.958 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.632 -1.945 10.373 1.00 0.00 C ATOM 494 NH1 ARG A 35 -9.510 -2.712 9.739 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.019 -1.237 11.425 1.00 0.00 N ATOM 0 H ARG A 35 -4.895 -2.303 4.139 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.677 -1.661 4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.070 -3.260 6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.297 -1.774 6.768 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.501 -0.958 7.630 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.226 -2.485 7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.193 -3.662 8.867 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.763 -2.648 8.855 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.724 -1.284 10.471 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.218 -3.259 8.929 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.477 -2.754 10.061 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.349 -0.646 11.917 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.987 -1.283 11.743 1.00 0.00 H new ATOM 509 N SER A 36 -5.056 0.297 4.774 1.00 0.00 N ATOM 510 CA SER A 36 -4.623 1.689 4.775 1.00 0.00 C ATOM 511 C SER A 36 -3.621 1.947 3.655 1.00 0.00 C ATOM 512 O SER A 36 -2.886 1.048 3.247 1.00 0.00 O ATOM 513 CB SER A 36 -4.001 2.051 6.125 1.00 0.00 C ATOM 514 OG SER A 36 -3.062 1.072 6.534 1.00 0.00 O ATOM 0 H SER A 36 -4.339 -0.367 4.482 1.00 0.00 H new ATOM 0 HA SER A 36 -5.499 2.316 4.607 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.511 3.022 6.054 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.785 2.144 6.877 1.00 0.00 H new ATOM 0 HG SER A 36 -2.678 1.328 7.399 1.00 0.00 H new ATOM 520 N CYS A 37 -3.595 3.181 3.162 1.00 0.00 N ATOM 521 CA CYS A 37 -2.682 3.555 2.089 1.00 0.00 C ATOM 522 C CYS A 37 -1.245 3.639 2.599 1.00 0.00 C ATOM 523 O CYS A 37 -0.295 3.531 1.824 1.00 0.00 O ATOM 524 CB CYS A 37 -3.101 4.893 1.477 1.00 0.00 C ATOM 525 SG CYS A 37 -4.038 4.737 -0.078 1.00 0.00 S ATOM 0 H CYS A 37 -4.195 3.938 3.488 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.729 2.783 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.707 5.438 2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.209 5.492 1.293 1.00 0.00 H new ATOM 530 N GLU A 38 -1.092 3.832 3.906 1.00 0.00 N ATOM 531 CA GLU A 38 0.230 3.928 4.514 1.00 0.00 C ATOM 532 C GLU A 38 0.813 2.541 4.766 1.00 0.00 C ATOM 533 O GLU A 38 0.435 1.862 5.721 1.00 0.00 O ATOM 534 CB GLU A 38 0.155 4.709 5.828 1.00 0.00 C ATOM 535 CG GLU A 38 0.335 6.208 5.655 1.00 0.00 C ATOM 536 CD GLU A 38 0.641 6.913 6.962 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.531 6.438 7.698 1.00 0.00 O ATOM 538 OE2 GLU A 38 -0.010 7.939 7.249 1.00 0.00 O ATOM 0 H GLU A 38 -1.867 3.925 4.563 1.00 0.00 H new ATOM 0 HA GLU A 38 0.884 4.458 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.809 4.519 6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.921 4.335 6.507 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.144 6.394 4.948 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.571 6.631 5.221 1.00 0.00 H new ATOM 545 N CYS A 39 1.734 2.126 3.902 1.00 0.00 N ATOM 546 CA CYS A 39 2.369 0.819 4.030 1.00 0.00 C ATOM 547 C CYS A 39 3.082 0.687 5.374 1.00 0.00 C ATOM 548 O CYS A 39 3.565 1.674 5.929 1.00 0.00 O ATOM 549 CB CYS A 39 3.363 0.597 2.889 1.00 0.00 C ATOM 550 SG CYS A 39 2.700 0.991 1.238 1.00 0.00 S ATOM 0 H CYS A 39 2.057 2.676 3.106 1.00 0.00 H new ATOM 0 HA CYS A 39 1.589 0.059 3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.248 1.207 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.686 -0.444 2.900 1.00 0.00 H new ATOM 555 N PRO A 40 3.158 -0.541 5.916 1.00 0.00 N ATOM 556 CA PRO A 40 3.817 -0.798 7.200 1.00 0.00 C ATOM 557 C PRO A 40 5.332 -0.653 7.113 1.00 0.00 C ATOM 558 O PRO A 40 5.881 -0.395 6.042 1.00 0.00 O ATOM 559 CB PRO A 40 3.435 -2.246 7.512 1.00 0.00 C ATOM 560 CG PRO A 40 3.182 -2.865 6.181 1.00 0.00 C ATOM 561 CD PRO A 40 2.609 -1.774 5.319 1.00 0.00 C ATOM 0 HA PRO A 40 3.507 -0.087 7.966 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.236 -2.761 8.043 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.550 -2.294 8.146 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.104 -3.258 5.752 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.488 -3.701 6.265 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.911 -1.885 4.277 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.519 -1.778 5.337 1.00 0.00 H new ATOM 569 N SER A 41 6.004 -0.821 8.248 1.00 0.00 N ATOM 570 CA SER A 41 7.457 -0.710 8.300 1.00 0.00 C ATOM 571 C SER A 41 8.117 -2.054 8.011 1.00 0.00 C ATOM 572 O SER A 41 9.213 -2.112 7.453 1.00 0.00 O ATOM 573 CB SER A 41 7.901 -0.195 9.670 1.00 0.00 C ATOM 574 OG SER A 41 7.645 -1.152 10.683 1.00 0.00 O ATOM 0 H SER A 41 5.565 -1.034 9.144 1.00 0.00 H new ATOM 0 HA SER A 41 7.769 -0.001 7.534 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.966 0.038 9.647 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.377 0.732 9.901 1.00 0.00 H new ATOM 0 HG SER A 41 7.940 -0.799 11.548 1.00 0.00 H new ATOM 580 N TYR A 42 7.443 -3.133 8.395 1.00 0.00 N ATOM 581 CA TYR A 42 7.965 -4.478 8.177 1.00 0.00 C ATOM 582 C TYR A 42 7.585 -4.991 6.790 1.00 0.00 C ATOM 583 O TYR A 42 6.536 -4.635 6.253 1.00 0.00 O ATOM 584 CB TYR A 42 7.437 -5.432 9.249 1.00 0.00 C ATOM 585 CG TYR A 42 5.927 -5.514 9.297 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.225 -6.288 8.382 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.206 -4.817 10.258 1.00 0.00 C ATOM 588 CE1 TYR A 42 3.846 -6.365 8.423 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.826 -4.890 10.306 1.00 0.00 C ATOM 590 CZ TYR A 42 3.151 -5.665 9.387 1.00 0.00 C ATOM 591 OH TYR A 42 1.778 -5.739 9.431 1.00 0.00 O ATOM 0 H TYR A 42 6.535 -3.103 8.858 1.00 0.00 H new ATOM 0 HA TYR A 42 9.052 -4.434 8.243 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.841 -6.428 9.068 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.806 -5.111 10.223 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.766 -6.839 7.626 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.731 -4.208 10.979 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.315 -6.971 7.704 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.280 -4.343 11.060 1.00 0.00 H new ATOM 0 HH TYR A 42 1.444 -5.188 10.170 1.00 0.00 H new ATOM 601 N PRO A 43 8.438 -5.840 6.189 1.00 0.00 N ATOM 602 CA PRO A 43 8.186 -6.402 4.858 1.00 0.00 C ATOM 603 C PRO A 43 6.821 -7.069 4.761 1.00 0.00 C ATOM 604 O PRO A 43 5.967 -6.654 3.977 1.00 0.00 O ATOM 605 CB PRO A 43 9.301 -7.437 4.689 1.00 0.00 C ATOM 606 CG PRO A 43 10.392 -6.971 5.589 1.00 0.00 C ATOM 607 CD PRO A 43 9.712 -6.317 6.759 1.00 0.00 C ATOM 0 HA PRO A 43 8.182 -5.632 4.086 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.960 -8.435 4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.638 -7.490 3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.012 -7.806 5.915 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.048 -6.268 5.076 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.549 -7.022 7.575 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.305 -5.496 7.161 1.00 0.00 H new ATOM 615 N GLY A 44 6.625 -8.106 5.563 1.00 0.00 N ATOM 616 CA GLY A 44 5.363 -8.822 5.559 1.00 0.00 C ATOM 617 C GLY A 44 5.173 -9.670 6.801 1.00 0.00 C ATOM 618 O GLY A 44 5.221 -9.109 7.916 1.00 0.00 O ATOM 619 OXT GLY A 44 4.975 -10.895 6.659 1.00 0.00 O ATOM 0 H GLY A 44 7.319 -8.466 6.218 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.544 -8.107 5.482 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.314 -9.460 4.676 1.00 0.00 H new