USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 HIS : no HD1:sc= -6.31! C(o=-6.3!,f=-3.5!) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 7:sc= 0.118 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0297 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.0208 (180deg=-0.0208) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.148 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 26:sc= 0.537 USER MOD Single : A 26 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.42) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.45) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0317) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.263 -21.599 18.854 1.00 0.00 N ATOM 2 CA GLY A 1 -6.653 -20.302 18.629 1.00 0.00 C ATOM 3 C GLY A 1 -7.364 -19.506 17.553 1.00 0.00 C ATOM 4 O GLY A 1 -7.185 -19.761 16.362 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.741 -22.104 19.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.251 -21.471 19.151 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.235 -22.153 17.974 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.659 -19.735 19.560 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.609 -20.439 18.346 1.00 0.00 H new ATOM 8 N SER A 2 -8.175 -18.540 17.972 1.00 0.00 N ATOM 9 CA SER A 2 -8.920 -17.708 17.035 1.00 0.00 C ATOM 10 C SER A 2 -9.056 -16.283 17.562 1.00 0.00 C ATOM 11 O SER A 2 -9.166 -16.064 18.769 1.00 0.00 O ATOM 12 CB SER A 2 -10.307 -18.304 16.781 1.00 0.00 C ATOM 13 OG SER A 2 -10.228 -19.437 15.934 1.00 0.00 O ATOM 0 H SER A 2 -8.333 -18.314 18.954 1.00 0.00 H new ATOM 0 HA SER A 2 -8.367 -17.678 16.096 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.764 -18.586 17.729 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.952 -17.551 16.328 1.00 0.00 H new ATOM 0 HG SER A 2 -9.288 -19.666 15.781 1.00 0.00 H new ATOM 19 N SER A 3 -9.046 -15.317 16.649 1.00 0.00 N ATOM 20 CA SER A 3 -9.163 -13.912 17.022 1.00 0.00 C ATOM 21 C SER A 3 -10.502 -13.640 17.701 1.00 0.00 C ATOM 22 O SER A 3 -10.557 -13.035 18.771 1.00 0.00 O ATOM 23 CB SER A 3 -9.015 -13.021 15.787 1.00 0.00 C ATOM 24 OG SER A 3 -9.950 -13.379 14.784 1.00 0.00 O ATOM 0 H SER A 3 -8.958 -15.481 15.646 1.00 0.00 H new ATOM 0 HA SER A 3 -8.364 -13.681 17.727 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.160 -11.978 16.068 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.003 -13.107 15.392 1.00 0.00 H new ATOM 0 HG SER A 3 -9.836 -12.794 14.006 1.00 0.00 H new ATOM 30 N GLY A 4 -11.582 -14.092 17.070 1.00 0.00 N ATOM 31 CA GLY A 4 -12.906 -13.889 17.627 1.00 0.00 C ATOM 32 C GLY A 4 -13.432 -12.489 17.375 1.00 0.00 C ATOM 33 O GLY A 4 -13.990 -11.858 18.273 1.00 0.00 O ATOM 0 H GLY A 4 -11.563 -14.595 16.183 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.594 -14.616 17.195 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.878 -14.076 18.701 1.00 0.00 H new ATOM 37 N SER A 5 -13.252 -12.002 16.152 1.00 0.00 N ATOM 38 CA SER A 5 -13.708 -10.666 15.787 1.00 0.00 C ATOM 39 C SER A 5 -13.626 -10.458 14.277 1.00 0.00 C ATOM 40 O SER A 5 -12.537 -10.394 13.707 1.00 0.00 O ATOM 41 CB SER A 5 -12.872 -9.605 16.505 1.00 0.00 C ATOM 42 OG SER A 5 -13.569 -8.373 16.582 1.00 0.00 O ATOM 0 H SER A 5 -12.794 -12.512 15.397 1.00 0.00 H new ATOM 0 HA SER A 5 -14.749 -10.567 16.094 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.625 -9.950 17.509 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.930 -9.461 15.977 1.00 0.00 H new ATOM 0 HG SER A 5 -13.014 -7.712 17.047 1.00 0.00 H new ATOM 48 N SER A 6 -14.786 -10.353 13.637 1.00 0.00 N ATOM 49 CA SER A 6 -14.847 -10.155 12.193 1.00 0.00 C ATOM 50 C SER A 6 -14.911 -8.670 11.850 1.00 0.00 C ATOM 51 O SER A 6 -14.101 -8.165 11.075 1.00 0.00 O ATOM 52 CB SER A 6 -16.062 -10.879 11.609 1.00 0.00 C ATOM 53 OG SER A 6 -16.017 -10.889 10.193 1.00 0.00 O ATOM 0 H SER A 6 -15.696 -10.402 14.095 1.00 0.00 H new ATOM 0 HA SER A 6 -13.940 -10.571 11.755 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.093 -11.903 11.982 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.977 -10.389 11.944 1.00 0.00 H new ATOM 0 HG SER A 6 -16.803 -11.359 9.844 1.00 0.00 H new ATOM 59 N GLY A 7 -15.884 -7.976 12.434 1.00 0.00 N ATOM 60 CA GLY A 7 -16.038 -6.556 12.179 1.00 0.00 C ATOM 61 C GLY A 7 -16.622 -6.274 10.809 1.00 0.00 C ATOM 62 O GLY A 7 -15.919 -6.337 9.800 1.00 0.00 O ATOM 0 H GLY A 7 -16.568 -8.372 13.079 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.683 -6.121 12.942 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.068 -6.067 12.265 1.00 0.00 H new ATOM 66 N THR A 8 -17.914 -5.962 10.771 1.00 0.00 N ATOM 67 CA THR A 8 -18.594 -5.672 9.515 1.00 0.00 C ATOM 68 C THR A 8 -17.861 -4.591 8.730 1.00 0.00 C ATOM 69 O THR A 8 -17.482 -3.558 9.281 1.00 0.00 O ATOM 70 CB THR A 8 -20.047 -5.221 9.754 1.00 0.00 C ATOM 71 OG1 THR A 8 -20.653 -4.843 8.512 1.00 0.00 O ATOM 72 CG2 THR A 8 -20.098 -4.052 10.725 1.00 0.00 C ATOM 0 H THR A 8 -18.510 -5.904 11.596 1.00 0.00 H new ATOM 0 HA THR A 8 -18.599 -6.596 8.937 1.00 0.00 H new ATOM 0 HB THR A 8 -20.597 -6.057 10.187 1.00 0.00 H new ATOM 0 HG1 THR A 8 -21.577 -4.559 8.672 1.00 0.00 H new ATOM 0 HG21 THR A 8 -21.134 -3.751 10.878 1.00 0.00 H new ATOM 0 HG22 THR A 8 -19.663 -4.352 11.678 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.534 -3.214 10.316 1.00 0.00 H new ATOM 80 N GLY A 9 -17.663 -4.834 7.438 1.00 0.00 N ATOM 81 CA GLY A 9 -16.976 -3.871 6.598 1.00 0.00 C ATOM 82 C GLY A 9 -16.046 -4.532 5.599 1.00 0.00 C ATOM 83 O GLY A 9 -15.485 -5.592 5.873 1.00 0.00 O ATOM 0 H GLY A 9 -17.966 -5.681 6.958 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.711 -3.270 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.404 -3.189 7.226 1.00 0.00 H new ATOM 87 N GLU A 10 -15.884 -3.904 4.439 1.00 0.00 N ATOM 88 CA GLU A 10 -15.017 -4.440 3.396 1.00 0.00 C ATOM 89 C GLU A 10 -13.938 -3.431 3.013 1.00 0.00 C ATOM 90 O GLU A 10 -14.158 -2.221 3.064 1.00 0.00 O ATOM 91 CB GLU A 10 -15.840 -4.816 2.162 1.00 0.00 C ATOM 92 CG GLU A 10 -16.651 -6.090 2.335 1.00 0.00 C ATOM 93 CD GLU A 10 -17.894 -5.879 3.177 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.923 -5.444 2.619 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.838 -6.151 4.395 1.00 0.00 O ATOM 0 H GLU A 10 -16.341 -3.025 4.198 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.531 -5.334 3.787 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.516 -3.995 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.169 -4.935 1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.940 -6.468 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.027 -6.853 2.800 1.00 0.00 H new ATOM 102 N LYS A 11 -12.772 -3.938 2.630 1.00 0.00 N ATOM 103 CA LYS A 11 -11.657 -3.084 2.237 1.00 0.00 C ATOM 104 C LYS A 11 -11.021 -3.580 0.943 1.00 0.00 C ATOM 105 O LYS A 11 -9.955 -4.196 0.943 1.00 0.00 O ATOM 106 CB LYS A 11 -10.607 -3.038 3.349 1.00 0.00 C ATOM 107 CG LYS A 11 -11.071 -2.300 4.593 1.00 0.00 C ATOM 108 CD LYS A 11 -10.213 -2.645 5.799 1.00 0.00 C ATOM 109 CE LYS A 11 -8.932 -1.826 5.826 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.126 -0.515 6.505 1.00 0.00 N ATOM 0 H LYS A 11 -12.574 -4.937 2.583 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.044 -2.079 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.334 -4.057 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.706 -2.558 2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.034 -1.225 4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.111 -2.553 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.780 -2.466 6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.967 -3.707 5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.152 -2.389 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.586 -1.659 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.230 0.013 6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.852 0.033 6.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.431 -0.674 7.486 1.00 0.00 H new ATOM 124 N PRO A 12 -11.687 -3.306 -0.188 1.00 0.00 N ATOM 125 CA PRO A 12 -11.204 -3.714 -1.511 1.00 0.00 C ATOM 126 C PRO A 12 -9.962 -2.938 -1.938 1.00 0.00 C ATOM 127 O PRO A 12 -9.348 -3.246 -2.960 1.00 0.00 O ATOM 128 CB PRO A 12 -12.381 -3.390 -2.434 1.00 0.00 C ATOM 129 CG PRO A 12 -13.124 -2.305 -1.734 1.00 0.00 C ATOM 130 CD PRO A 12 -12.964 -2.576 -0.264 1.00 0.00 C ATOM 0 HA PRO A 12 -10.906 -4.762 -1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.036 -3.064 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.013 -4.264 -2.592 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.724 -1.326 -1.996 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.176 -2.306 -2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.934 -1.652 0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.790 -3.170 0.127 1.00 0.00 H new ATOM 138 N TYR A 13 -9.598 -1.933 -1.151 1.00 0.00 N ATOM 139 CA TYR A 13 -8.430 -1.113 -1.449 1.00 0.00 C ATOM 140 C TYR A 13 -7.251 -1.499 -0.561 1.00 0.00 C ATOM 141 O TYR A 13 -7.421 -1.786 0.623 1.00 0.00 O ATOM 142 CB TYR A 13 -8.760 0.369 -1.261 1.00 0.00 C ATOM 143 CG TYR A 13 -10.081 0.778 -1.873 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.268 0.645 -1.163 1.00 0.00 C ATOM 145 CD2 TYR A 13 -10.143 1.295 -3.161 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.478 1.016 -1.717 1.00 0.00 C ATOM 147 CE2 TYR A 13 -11.347 1.670 -3.723 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.512 1.528 -2.998 1.00 0.00 C ATOM 149 OH TYR A 13 -13.714 1.900 -3.555 1.00 0.00 O ATOM 0 H TYR A 13 -10.095 -1.666 -0.301 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.151 -1.288 -2.488 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.777 0.596 -0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.964 0.969 -1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.244 0.244 -0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.233 1.405 -3.733 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.391 0.906 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.377 2.072 -4.725 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.563 2.241 -4.461 1.00 0.00 H new ATOM 159 N GLU A 14 -6.056 -1.503 -1.144 1.00 0.00 N ATOM 160 CA GLU A 14 -4.848 -1.854 -0.406 1.00 0.00 C ATOM 161 C GLU A 14 -3.608 -1.293 -1.094 1.00 0.00 C ATOM 162 O GLU A 14 -3.251 -1.712 -2.196 1.00 0.00 O ATOM 163 CB GLU A 14 -4.728 -3.374 -0.275 1.00 0.00 C ATOM 164 CG GLU A 14 -3.546 -3.821 0.569 1.00 0.00 C ATOM 165 CD GLU A 14 -3.172 -5.270 0.328 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.815 -5.607 -0.821 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.235 -6.067 1.287 1.00 0.00 O ATOM 0 H GLU A 14 -5.899 -1.267 -2.124 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.920 -1.415 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.646 -3.766 0.164 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.639 -3.810 -1.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.687 -3.187 0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.784 -3.682 1.624 1.00 0.00 H new ATOM 174 N CYS A 15 -2.954 -0.341 -0.437 1.00 0.00 N ATOM 175 CA CYS A 15 -1.754 0.281 -0.984 1.00 0.00 C ATOM 176 C CYS A 15 -0.687 -0.768 -1.285 1.00 0.00 C ATOM 177 O CYS A 15 -0.620 -1.807 -0.628 1.00 0.00 O ATOM 178 CB CYS A 15 -1.201 1.320 -0.006 1.00 0.00 C ATOM 179 SG CYS A 15 -0.338 2.710 -0.807 1.00 0.00 S ATOM 0 H CYS A 15 -3.235 0.017 0.476 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.025 0.777 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.023 1.713 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.513 0.827 0.681 1.00 0.00 H new ATOM 184 N SER A 16 0.146 -0.488 -2.282 1.00 0.00 N ATOM 185 CA SER A 16 1.207 -1.409 -2.673 1.00 0.00 C ATOM 186 C SER A 16 2.579 -0.830 -2.337 1.00 0.00 C ATOM 187 O SER A 16 3.402 -1.486 -1.698 1.00 0.00 O ATOM 188 CB SER A 16 1.122 -1.712 -4.170 1.00 0.00 C ATOM 189 OG SER A 16 1.288 -0.534 -4.940 1.00 0.00 O ATOM 0 H SER A 16 0.107 0.369 -2.834 1.00 0.00 H new ATOM 0 HA SER A 16 1.075 -2.335 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.888 -2.438 -4.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.158 -2.166 -4.398 1.00 0.00 H new ATOM 0 HG SER A 16 1.231 -0.755 -5.893 1.00 0.00 H new ATOM 195 N VAL A 17 2.817 0.403 -2.772 1.00 0.00 N ATOM 196 CA VAL A 17 4.087 1.071 -2.518 1.00 0.00 C ATOM 197 C VAL A 17 4.610 0.746 -1.123 1.00 0.00 C ATOM 198 O VAL A 17 5.797 0.473 -0.941 1.00 0.00 O ATOM 199 CB VAL A 17 3.956 2.599 -2.661 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.848 2.991 -4.127 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.756 3.106 -1.875 1.00 0.00 C ATOM 0 H VAL A 17 2.146 0.959 -3.302 1.00 0.00 H new ATOM 0 HA VAL A 17 4.792 0.702 -3.263 1.00 0.00 H new ATOM 0 HB VAL A 17 4.853 3.063 -2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.756 4.074 -4.208 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.741 2.662 -4.658 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.969 2.518 -4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.678 4.187 -1.987 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.848 2.636 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.881 2.858 -0.821 1.00 0.00 H new ATOM 211 N CYS A 18 3.716 0.775 -0.140 1.00 0.00 N ATOM 212 CA CYS A 18 4.085 0.483 1.239 1.00 0.00 C ATOM 213 C CYS A 18 3.386 -0.780 1.734 1.00 0.00 C ATOM 214 O CYS A 18 3.985 -1.604 2.423 1.00 0.00 O ATOM 215 CB CYS A 18 3.730 1.664 2.145 1.00 0.00 C ATOM 216 SG CYS A 18 1.940 1.945 2.334 1.00 0.00 S ATOM 0 H CYS A 18 2.730 0.998 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 18 5.162 0.318 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.167 1.497 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.188 2.567 1.742 1.00 0.00 H new ATOM 221 N GLY A 19 2.113 -0.924 1.376 1.00 0.00 N ATOM 222 CA GLY A 19 1.353 -2.088 1.792 1.00 0.00 C ATOM 223 C GLY A 19 0.379 -1.776 2.910 1.00 0.00 C ATOM 224 O GLY A 19 0.583 -2.183 4.054 1.00 0.00 O ATOM 0 H GLY A 19 1.595 -0.255 0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.805 -2.485 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.040 -2.868 2.120 1.00 0.00 H new ATOM 228 N LYS A 20 -0.683 -1.049 2.581 1.00 0.00 N ATOM 229 CA LYS A 20 -1.694 -0.680 3.565 1.00 0.00 C ATOM 230 C LYS A 20 -3.086 -1.091 3.097 1.00 0.00 C ATOM 231 O LYS A 20 -3.252 -1.602 1.990 1.00 0.00 O ATOM 232 CB LYS A 20 -1.656 0.827 3.825 1.00 0.00 C ATOM 233 CG LYS A 20 -2.200 1.224 5.187 1.00 0.00 C ATOM 234 CD LYS A 20 -1.534 2.486 5.708 1.00 0.00 C ATOM 235 CE LYS A 20 -1.857 2.721 7.176 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.601 4.132 7.580 1.00 0.00 N ATOM 0 H LYS A 20 -0.866 -0.703 1.639 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.472 -1.208 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.627 1.176 3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.231 1.335 3.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.276 1.382 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.042 0.410 5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.454 2.408 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.864 3.342 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.902 2.474 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.256 2.052 7.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.833 4.252 8.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.598 4.361 7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.193 4.769 7.010 1.00 0.00 H new ATOM 250 N ALA A 21 -4.082 -0.863 3.946 1.00 0.00 N ATOM 251 CA ALA A 21 -5.460 -1.207 3.616 1.00 0.00 C ATOM 252 C ALA A 21 -6.420 -0.105 4.051 1.00 0.00 C ATOM 253 O ALA A 21 -6.197 0.563 5.061 1.00 0.00 O ATOM 254 CB ALA A 21 -5.844 -2.530 4.263 1.00 0.00 C ATOM 0 H ALA A 21 -3.961 -0.442 4.867 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.533 -1.310 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.875 -2.774 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.184 -3.318 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.748 -2.447 5.346 1.00 0.00 H new ATOM 260 N PHE A 22 -7.488 0.081 3.283 1.00 0.00 N ATOM 261 CA PHE A 22 -8.481 1.104 3.588 1.00 0.00 C ATOM 262 C PHE A 22 -9.884 0.627 3.223 1.00 0.00 C ATOM 263 O PHE A 22 -10.049 -0.392 2.553 1.00 0.00 O ATOM 264 CB PHE A 22 -8.159 2.398 2.838 1.00 0.00 C ATOM 265 CG PHE A 22 -6.766 2.903 3.084 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.705 2.450 2.317 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.517 3.829 4.084 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.422 2.912 2.540 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.236 4.296 4.312 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.187 3.836 3.540 1.00 0.00 C ATOM 0 H PHE A 22 -7.688 -0.464 2.444 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.449 1.296 4.660 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.293 2.232 1.769 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.873 3.167 3.133 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.883 1.727 1.535 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.333 4.190 4.692 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.604 2.551 1.934 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.056 5.020 5.093 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.185 4.198 3.718 1.00 0.00 H new ATOM 280 N SER A 23 -10.891 1.371 3.670 1.00 0.00 N ATOM 281 CA SER A 23 -12.279 1.022 3.394 1.00 0.00 C ATOM 282 C SER A 23 -12.855 1.911 2.296 1.00 0.00 C ATOM 283 O SER A 23 -13.711 1.484 1.520 1.00 0.00 O ATOM 284 CB SER A 23 -13.122 1.152 4.665 1.00 0.00 C ATOM 285 OG SER A 23 -14.197 0.229 4.660 1.00 0.00 O ATOM 0 H SER A 23 -10.771 2.219 4.224 1.00 0.00 H new ATOM 0 HA SER A 23 -12.306 -0.013 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.495 0.980 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.511 2.167 4.745 1.00 0.00 H new ATOM 0 HG SER A 23 -13.965 -0.541 4.099 1.00 0.00 H new ATOM 291 N HIS A 24 -12.379 3.151 2.237 1.00 0.00 N ATOM 292 CA HIS A 24 -12.845 4.102 1.234 1.00 0.00 C ATOM 293 C HIS A 24 -11.693 4.565 0.347 1.00 0.00 C ATOM 294 O HIS A 24 -10.632 4.946 0.841 1.00 0.00 O ATOM 295 CB HIS A 24 -13.501 5.307 1.908 1.00 0.00 C ATOM 296 CG HIS A 24 -12.836 5.713 3.187 1.00 0.00 C ATOM 297 ND1 HIS A 24 -12.431 7.005 3.448 1.00 0.00 N ATOM 298 CD2 HIS A 24 -12.507 4.989 4.283 1.00 0.00 C ATOM 299 CE1 HIS A 24 -11.880 7.058 4.647 1.00 0.00 C ATOM 300 NE2 HIS A 24 -11.914 5.848 5.175 1.00 0.00 N ATOM 0 H HIS A 24 -11.671 3.520 2.872 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.583 3.599 0.608 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.488 6.151 1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -14.547 5.076 2.109 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.679 3.933 4.428 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.471 7.941 5.116 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.558 5.593 6.096 1.00 0.00 H new ATOM 308 N ARG A 25 -11.909 4.528 -0.963 1.00 0.00 N ATOM 309 CA ARG A 25 -10.888 4.943 -1.918 1.00 0.00 C ATOM 310 C ARG A 25 -10.247 6.260 -1.491 1.00 0.00 C ATOM 311 O ARG A 25 -9.027 6.411 -1.541 1.00 0.00 O ATOM 312 CB ARG A 25 -11.495 5.087 -3.315 1.00 0.00 C ATOM 313 CG ARG A 25 -10.562 5.745 -4.319 1.00 0.00 C ATOM 314 CD ARG A 25 -9.378 4.850 -4.648 1.00 0.00 C ATOM 315 NE ARG A 25 -9.670 3.939 -5.752 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.587 4.286 -7.032 1.00 0.00 C ATOM 317 NH1 ARG A 25 -9.222 5.516 -7.367 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.869 3.401 -7.980 1.00 0.00 N ATOM 0 H ARG A 25 -12.782 4.215 -1.388 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.115 4.175 -1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.775 4.100 -3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.412 5.673 -3.245 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.111 5.974 -5.232 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.203 6.692 -3.917 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.517 5.467 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.103 4.273 -3.765 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.953 2.985 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.004 6.199 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.159 5.779 -8.350 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.150 2.454 -7.726 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.805 3.668 -8.962 1.00 0.00 H new ATOM 332 N GLN A 26 -11.079 7.208 -1.073 1.00 0.00 N ATOM 333 CA GLN A 26 -10.592 8.513 -0.639 1.00 0.00 C ATOM 334 C GLN A 26 -9.470 8.363 0.382 1.00 0.00 C ATOM 335 O GLN A 26 -8.463 9.069 0.321 1.00 0.00 O ATOM 336 CB GLN A 26 -11.736 9.334 -0.041 1.00 0.00 C ATOM 337 CG GLN A 26 -11.358 10.775 0.260 1.00 0.00 C ATOM 338 CD GLN A 26 -12.343 11.455 1.190 1.00 0.00 C ATOM 339 OE1 GLN A 26 -12.731 10.898 2.217 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.754 12.667 0.835 1.00 0.00 N ATOM 0 H GLN A 26 -12.092 7.098 -1.025 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.197 9.034 -1.511 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.579 9.325 -0.732 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.073 8.856 0.879 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.365 10.800 0.708 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.301 11.334 -0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.407 13.092 -0.025 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.417 13.173 1.422 1.00 0.00 H new ATOM 349 N SER A 27 -9.649 7.439 1.321 1.00 0.00 N ATOM 350 CA SER A 27 -8.653 7.199 2.358 1.00 0.00 C ATOM 351 C SER A 27 -7.311 6.811 1.743 1.00 0.00 C ATOM 352 O SER A 27 -6.269 7.364 2.098 1.00 0.00 O ATOM 353 CB SER A 27 -9.129 6.099 3.308 1.00 0.00 C ATOM 354 OG SER A 27 -8.651 6.318 4.623 1.00 0.00 O ATOM 0 H SER A 27 -10.475 6.844 1.385 1.00 0.00 H new ATOM 0 HA SER A 27 -8.521 8.123 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.218 6.066 3.315 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.783 5.130 2.949 1.00 0.00 H new ATOM 0 HG SER A 27 -8.971 5.602 5.211 1.00 0.00 H new ATOM 360 N LEU A 28 -7.345 5.856 0.821 1.00 0.00 N ATOM 361 CA LEU A 28 -6.133 5.392 0.155 1.00 0.00 C ATOM 362 C LEU A 28 -5.429 6.542 -0.559 1.00 0.00 C ATOM 363 O LEU A 28 -4.209 6.683 -0.476 1.00 0.00 O ATOM 364 CB LEU A 28 -6.468 4.285 -0.845 1.00 0.00 C ATOM 365 CG LEU A 28 -5.321 3.821 -1.743 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.133 3.377 -0.905 1.00 0.00 C ATOM 367 CD2 LEU A 28 -5.781 2.696 -2.659 1.00 0.00 C ATOM 0 H LEU A 28 -8.199 5.388 0.517 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.461 4.995 0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.840 3.423 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.283 4.632 -1.481 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.008 4.661 -2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.327 3.050 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.788 4.210 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.432 2.552 -0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.951 2.379 -3.291 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.122 1.853 -2.057 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.600 3.049 -3.286 1.00 0.00 H new ATOM 379 N SER A 29 -6.207 7.362 -1.258 1.00 0.00 N ATOM 380 CA SER A 29 -5.659 8.499 -1.987 1.00 0.00 C ATOM 381 C SER A 29 -4.937 9.455 -1.042 1.00 0.00 C ATOM 382 O SER A 29 -3.745 9.719 -1.198 1.00 0.00 O ATOM 383 CB SER A 29 -6.772 9.242 -2.729 1.00 0.00 C ATOM 384 OG SER A 29 -7.362 8.418 -3.720 1.00 0.00 O ATOM 0 H SER A 29 -7.219 7.260 -1.335 1.00 0.00 H new ATOM 0 HA SER A 29 -4.939 8.120 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.534 9.565 -2.019 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.367 10.141 -3.193 1.00 0.00 H new ATOM 0 HG SER A 29 -8.071 8.915 -4.179 1.00 0.00 H new ATOM 390 N VAL A 30 -5.669 9.971 -0.060 1.00 0.00 N ATOM 391 CA VAL A 30 -5.101 10.896 0.913 1.00 0.00 C ATOM 392 C VAL A 30 -3.883 10.290 1.601 1.00 0.00 C ATOM 393 O VAL A 30 -3.107 10.995 2.247 1.00 0.00 O ATOM 394 CB VAL A 30 -6.136 11.294 1.982 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.523 12.254 2.989 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.366 11.906 1.329 1.00 0.00 C ATOM 0 H VAL A 30 -6.657 9.764 0.083 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.799 11.787 0.363 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.445 10.395 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.270 12.523 3.736 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.676 11.775 3.479 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.184 13.153 2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.087 12.182 2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.076 12.795 0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.817 11.181 0.652 1.00 0.00 H new ATOM 406 N HIS A 31 -3.721 8.979 1.459 1.00 0.00 N ATOM 407 CA HIS A 31 -2.596 8.277 2.067 1.00 0.00 C ATOM 408 C HIS A 31 -1.418 8.200 1.100 1.00 0.00 C ATOM 409 O HIS A 31 -0.350 8.752 1.364 1.00 0.00 O ATOM 410 CB HIS A 31 -3.015 6.869 2.491 1.00 0.00 C ATOM 411 CG HIS A 31 -1.866 5.919 2.631 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.004 5.933 3.707 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.441 4.919 1.823 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.097 4.985 3.554 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.340 4.355 2.419 1.00 0.00 N ATOM 0 H HIS A 31 -4.354 8.381 0.928 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.284 8.836 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.545 6.927 3.441 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.717 6.472 1.758 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.058 6.575 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.885 4.621 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.707 4.763 4.240 1.00 0.00 H new ATOM 423 N GLN A 32 -1.620 7.511 -0.018 1.00 0.00 N ATOM 424 CA GLN A 32 -0.574 7.361 -1.022 1.00 0.00 C ATOM 425 C GLN A 32 0.195 8.665 -1.206 1.00 0.00 C ATOM 426 O GLN A 32 1.417 8.661 -1.356 1.00 0.00 O ATOM 427 CB GLN A 32 -1.177 6.918 -2.357 1.00 0.00 C ATOM 428 CG GLN A 32 -1.285 5.409 -2.505 1.00 0.00 C ATOM 429 CD GLN A 32 -1.446 4.975 -3.948 1.00 0.00 C ATOM 430 OE1 GLN A 32 -0.727 5.441 -4.833 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.393 4.077 -4.195 1.00 0.00 N ATOM 0 H GLN A 32 -2.498 7.048 -0.251 1.00 0.00 H new ATOM 0 HA GLN A 32 0.121 6.596 -0.674 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.169 7.357 -2.461 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.567 7.312 -3.170 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.394 4.942 -2.086 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.135 5.051 -1.925 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.966 3.717 -3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.547 3.747 -5.148 1.00 0.00 H new ATOM 440 N ARG A 33 -0.529 9.780 -1.194 1.00 0.00 N ATOM 441 CA ARG A 33 0.085 11.091 -1.362 1.00 0.00 C ATOM 442 C ARG A 33 1.348 11.213 -0.513 1.00 0.00 C ATOM 443 O ARG A 33 2.363 11.742 -0.966 1.00 0.00 O ATOM 444 CB ARG A 33 -0.905 12.194 -0.982 1.00 0.00 C ATOM 445 CG ARG A 33 -1.172 12.286 0.511 1.00 0.00 C ATOM 446 CD ARG A 33 -2.283 13.277 0.819 1.00 0.00 C ATOM 447 NE ARG A 33 -1.824 14.660 0.725 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.465 15.686 1.274 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.586 15.485 1.953 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.984 16.916 1.145 1.00 0.00 N ATOM 0 H ARG A 33 -1.541 9.801 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 33 0.360 11.204 -2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.521 13.152 -1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.847 12.019 -1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.444 11.302 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.260 12.588 1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.110 13.122 0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.668 13.090 1.822 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.964 14.849 0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.958 14.541 2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.076 16.275 2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.122 17.074 0.624 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.477 17.703 1.567 1.00 0.00 H new ATOM 464 N ILE A 34 1.276 10.720 0.719 1.00 0.00 N ATOM 465 CA ILE A 34 2.413 10.773 1.630 1.00 0.00 C ATOM 466 C ILE A 34 3.687 10.285 0.948 1.00 0.00 C ATOM 467 O ILE A 34 4.776 10.799 1.204 1.00 0.00 O ATOM 468 CB ILE A 34 2.163 9.926 2.892 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.373 8.442 2.586 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.758 10.169 3.423 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.141 7.541 3.779 1.00 0.00 C ATOM 0 H ILE A 34 0.443 10.280 1.109 1.00 0.00 H new ATOM 0 HA ILE A 34 2.536 11.816 1.921 1.00 0.00 H new ATOM 0 HB ILE A 34 2.877 10.224 3.659 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.700 8.146 1.781 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.390 8.295 2.222 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.596 9.564 4.315 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.641 11.223 3.674 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.029 9.895 2.661 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.308 6.504 3.489 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.832 7.810 4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.116 7.659 4.131 1.00 0.00 H new ATOM 483 N HIS A 35 3.542 9.291 0.078 1.00 0.00 N ATOM 484 CA HIS A 35 4.681 8.735 -0.644 1.00 0.00 C ATOM 485 C HIS A 35 5.172 9.704 -1.715 1.00 0.00 C ATOM 486 O HIS A 35 6.341 9.680 -2.099 1.00 0.00 O ATOM 487 CB HIS A 35 4.304 7.398 -1.283 1.00 0.00 C ATOM 488 CG HIS A 35 3.535 6.494 -0.370 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.940 6.200 0.915 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.378 5.818 -0.562 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.066 5.381 1.473 1.00 0.00 C ATOM 492 NE2 HIS A 35 2.108 5.134 0.598 1.00 0.00 N ATOM 0 H HIS A 35 2.648 8.854 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 35 5.488 8.573 0.071 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.711 7.587 -2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.213 6.889 -1.604 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.782 6.559 1.364 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.779 5.817 -1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.125 4.981 2.475 1.00 0.00 H new ATOM 500 N SER A 36 4.270 10.556 -2.193 1.00 0.00 N ATOM 501 CA SER A 36 4.610 11.530 -3.224 1.00 0.00 C ATOM 502 C SER A 36 5.333 12.730 -2.619 1.00 0.00 C ATOM 503 O SER A 36 4.760 13.810 -2.484 1.00 0.00 O ATOM 504 CB SER A 36 3.347 11.995 -3.952 1.00 0.00 C ATOM 505 OG SER A 36 2.804 10.954 -4.746 1.00 0.00 O ATOM 0 H SER A 36 3.299 10.591 -1.883 1.00 0.00 H new ATOM 0 HA SER A 36 5.277 11.048 -3.939 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.606 12.327 -3.225 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.582 12.853 -4.582 1.00 0.00 H new ATOM 0 HG SER A 36 1.997 11.275 -5.200 1.00 0.00 H new ATOM 511 N GLY A 37 6.597 12.531 -2.257 1.00 0.00 N ATOM 512 CA GLY A 37 7.378 13.604 -1.672 1.00 0.00 C ATOM 513 C GLY A 37 7.189 13.707 -0.171 1.00 0.00 C ATOM 514 O GLY A 37 6.225 14.311 0.301 1.00 0.00 O ATOM 0 H GLY A 37 7.093 11.646 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.433 13.443 -1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.096 14.549 -2.136 1.00 0.00 H new ATOM 518 N LYS A 38 8.109 13.114 0.582 1.00 0.00 N ATOM 519 CA LYS A 38 8.040 13.141 2.038 1.00 0.00 C ATOM 520 C LYS A 38 9.347 13.651 2.636 1.00 0.00 C ATOM 521 O LYS A 38 9.361 14.236 3.719 1.00 0.00 O ATOM 522 CB LYS A 38 7.729 11.744 2.580 1.00 0.00 C ATOM 523 CG LYS A 38 8.768 10.701 2.205 1.00 0.00 C ATOM 524 CD LYS A 38 9.870 10.613 3.247 1.00 0.00 C ATOM 525 CE LYS A 38 10.664 9.322 3.111 1.00 0.00 C ATOM 526 NZ LYS A 38 11.301 8.924 4.396 1.00 0.00 N ATOM 0 H LYS A 38 8.912 12.608 0.208 1.00 0.00 H new ATOM 0 HA LYS A 38 7.240 13.822 2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.652 11.794 3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.756 11.426 2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.287 9.729 2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.201 10.949 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.540 11.466 3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.434 10.670 4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.004 8.524 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.433 9.447 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.832 8.040 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.950 9.674 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.566 8.779 5.118 1.00 0.00 H new ATOM 540 N LYS A 39 10.445 13.426 1.923 1.00 0.00 N ATOM 541 CA LYS A 39 11.759 13.865 2.380 1.00 0.00 C ATOM 542 C LYS A 39 12.823 13.591 1.323 1.00 0.00 C ATOM 543 O LYS A 39 12.855 12.529 0.700 1.00 0.00 O ATOM 544 CB LYS A 39 12.129 13.158 3.686 1.00 0.00 C ATOM 545 CG LYS A 39 13.287 13.807 4.423 1.00 0.00 C ATOM 546 CD LYS A 39 13.772 12.942 5.574 1.00 0.00 C ATOM 547 CE LYS A 39 13.004 13.236 6.854 1.00 0.00 C ATOM 548 NZ LYS A 39 13.440 14.515 7.480 1.00 0.00 N ATOM 0 H LYS A 39 10.451 12.942 1.025 1.00 0.00 H new ATOM 0 HA LYS A 39 11.715 14.940 2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.257 13.141 4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.384 12.121 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.108 13.983 3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.977 14.780 4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.658 11.890 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.835 13.116 5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.937 13.284 6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.148 12.418 7.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.035 14.590 8.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.478 14.535 7.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.112 15.314 6.901 1.00 0.00 H new ATOM 562 N PRO A 40 13.716 14.570 1.114 1.00 0.00 N ATOM 563 CA PRO A 40 14.799 14.457 0.133 1.00 0.00 C ATOM 564 C PRO A 40 15.860 13.445 0.554 1.00 0.00 C ATOM 565 O PRO A 40 16.841 13.228 -0.156 1.00 0.00 O ATOM 566 CB PRO A 40 15.392 15.867 0.094 1.00 0.00 C ATOM 567 CG PRO A 40 15.062 16.453 1.423 1.00 0.00 C ATOM 568 CD PRO A 40 13.737 15.862 1.819 1.00 0.00 C ATOM 0 HA PRO A 40 14.438 14.105 -0.833 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.469 15.839 -0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.961 16.455 -0.716 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.831 16.213 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.003 17.540 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.661 15.732 2.899 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.906 16.499 1.516 1.00 0.00 H new ATOM 576 N SER A 41 15.655 12.829 1.714 1.00 0.00 N ATOM 577 CA SER A 41 16.596 11.842 2.232 1.00 0.00 C ATOM 578 C SER A 41 17.164 10.988 1.102 1.00 0.00 C ATOM 579 O SER A 41 18.363 11.016 0.830 1.00 0.00 O ATOM 580 CB SER A 41 15.912 10.948 3.268 1.00 0.00 C ATOM 581 OG SER A 41 16.756 9.879 3.656 1.00 0.00 O ATOM 0 H SER A 41 14.846 12.996 2.313 1.00 0.00 H new ATOM 0 HA SER A 41 17.418 12.376 2.710 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.644 11.540 4.143 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.984 10.552 2.855 1.00 0.00 H new ATOM 0 HG SER A 41 16.296 9.324 4.320 1.00 0.00 H new ATOM 587 N GLY A 42 16.291 10.228 0.447 1.00 0.00 N ATOM 588 CA GLY A 42 16.723 9.376 -0.645 1.00 0.00 C ATOM 589 C GLY A 42 15.912 9.595 -1.907 1.00 0.00 C ATOM 590 O GLY A 42 15.126 10.537 -2.009 1.00 0.00 O ATOM 0 H GLY A 42 15.293 10.187 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.775 9.566 -0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.642 8.332 -0.341 1.00 0.00 H new ATOM 594 N PRO A 43 16.101 8.710 -2.897 1.00 0.00 N ATOM 595 CA PRO A 43 15.390 8.791 -4.177 1.00 0.00 C ATOM 596 C PRO A 43 13.907 8.467 -4.038 1.00 0.00 C ATOM 597 O PRO A 43 13.494 7.319 -4.207 1.00 0.00 O ATOM 598 CB PRO A 43 16.089 7.737 -5.038 1.00 0.00 C ATOM 599 CG PRO A 43 16.652 6.762 -4.062 1.00 0.00 C ATOM 600 CD PRO A 43 17.022 7.563 -2.844 1.00 0.00 C ATOM 0 HA PRO A 43 15.423 9.796 -4.598 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.388 7.255 -5.720 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.874 8.182 -5.650 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.922 5.991 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.524 6.255 -4.475 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.892 6.986 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.064 7.882 -2.874 1.00 0.00 H new ATOM 608 N SER A 44 13.109 9.484 -3.728 1.00 0.00 N ATOM 609 CA SER A 44 11.672 9.306 -3.563 1.00 0.00 C ATOM 610 C SER A 44 10.900 10.164 -4.561 1.00 0.00 C ATOM 611 O SER A 44 10.653 11.346 -4.320 1.00 0.00 O ATOM 612 CB SER A 44 11.253 9.663 -2.136 1.00 0.00 C ATOM 613 OG SER A 44 9.895 9.329 -1.904 1.00 0.00 O ATOM 0 H SER A 44 13.434 10.440 -3.586 1.00 0.00 H new ATOM 0 HA SER A 44 11.437 8.259 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.887 9.134 -1.424 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.403 10.729 -1.966 1.00 0.00 H new ATOM 0 HG SER A 44 9.652 9.566 -0.984 1.00 0.00 H new ATOM 619 N SER A 45 10.522 9.560 -5.683 1.00 0.00 N ATOM 620 CA SER A 45 9.781 10.269 -6.720 1.00 0.00 C ATOM 621 C SER A 45 8.278 10.074 -6.545 1.00 0.00 C ATOM 622 O SER A 45 7.837 9.186 -5.815 1.00 0.00 O ATOM 623 CB SER A 45 10.211 9.783 -8.106 1.00 0.00 C ATOM 624 OG SER A 45 10.003 10.786 -9.085 1.00 0.00 O ATOM 0 H SER A 45 10.716 8.582 -5.897 1.00 0.00 H new ATOM 0 HA SER A 45 10.005 11.332 -6.629 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.264 9.503 -8.086 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.648 8.888 -8.372 1.00 0.00 H new ATOM 0 HG SER A 45 10.287 10.452 -9.961 1.00 0.00 H new ATOM 630 N GLY A 46 7.496 10.910 -7.220 1.00 0.00 N ATOM 631 CA GLY A 46 6.051 10.814 -7.126 1.00 0.00 C ATOM 632 C GLY A 46 5.344 11.681 -8.149 1.00 0.00 C ATOM 633 O GLY A 46 5.817 11.778 -9.280 1.00 0.00 O ATOM 0 H GLY A 46 7.837 11.652 -7.831 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.749 9.776 -7.264 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.735 11.108 -6.125 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.972 3.509 1.015 1.00 0.00 ZN