USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 265 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 -97:sc= 1.87 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0.404 USER MOD Single : A 6 THR OG1 : rot -11:sc= 0.622 USER MOD Single : A 12 GLN : amide:sc= 0.721 K(o=0.72,f=-0.41) USER MOD Single : A 13 CYS SG : rot -49:sc= -0.396 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.503 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -100:sc= -0.331 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -33:sc= -0.228! USER MOD Single : A 29 SER OG : rot 180:sc= 0.015 USER MOD Single : A 30 HIS : no HE2:sc= -5.85! C(o=-5.9!,f=-7.1!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.789 USER MOD Single : A 36 SER OG : rot 180:sc= -0.221 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 66 N THR A 6 -10.055 -2.313 -0.778 1.00 0.00 N ATOM 67 CA THR A 6 -9.296 -2.632 -1.982 1.00 0.00 C ATOM 68 C THR A 6 -8.317 -1.512 -2.326 1.00 0.00 C ATOM 69 O THR A 6 -8.606 -0.334 -2.114 1.00 0.00 O ATOM 70 CB THR A 6 -10.243 -2.879 -3.157 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.457 -2.171 -2.981 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.587 -4.341 -3.348 1.00 0.00 C ATOM 0 HA THR A 6 -8.724 -3.540 -1.789 1.00 0.00 H new ATOM 0 HB THR A 6 -9.708 -2.529 -4.039 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.500 -1.817 -2.068 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.262 -4.448 -4.197 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.675 -4.908 -3.536 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.072 -4.721 -2.449 1.00 0.00 H new ATOM 80 N GLY A 7 -7.159 -1.891 -2.856 1.00 0.00 N ATOM 81 CA GLY A 7 -6.152 -0.912 -3.222 1.00 0.00 C ATOM 82 C GLY A 7 -4.772 -1.528 -3.359 1.00 0.00 C ATOM 83 O GLY A 7 -4.598 -2.721 -3.109 1.00 0.00 O ATOM 0 H GLY A 7 -6.899 -2.860 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.432 -0.441 -4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.123 -0.125 -2.468 1.00 0.00 H new ATOM 87 N PRO A 8 -3.761 -0.736 -3.756 1.00 0.00 N ATOM 88 CA PRO A 8 -2.392 -1.232 -3.919 1.00 0.00 C ATOM 89 C PRO A 8 -1.728 -1.542 -2.579 1.00 0.00 C ATOM 90 O PRO A 8 -0.865 -2.416 -2.492 1.00 0.00 O ATOM 91 CB PRO A 8 -1.680 -0.081 -4.632 1.00 0.00 C ATOM 92 CG PRO A 8 -2.443 1.137 -4.244 1.00 0.00 C ATOM 93 CD PRO A 8 -3.874 0.699 -4.075 1.00 0.00 C ATOM 0 HA PRO A 8 -2.356 -2.171 -4.472 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.637 -0.009 -4.323 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.684 -0.222 -5.713 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.054 1.562 -3.319 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.360 1.909 -5.009 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.370 1.250 -3.276 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.454 0.864 -4.983 1.00 0.00 H new ATOM 101 N CYS A 9 -2.145 -0.832 -1.533 1.00 0.00 N ATOM 102 CA CYS A 9 -1.598 -1.047 -0.194 1.00 0.00 C ATOM 103 C CYS A 9 -2.239 -2.271 0.461 1.00 0.00 C ATOM 104 O CYS A 9 -1.731 -2.796 1.452 1.00 0.00 O ATOM 105 CB CYS A 9 -1.819 0.191 0.680 1.00 0.00 C ATOM 106 SG CYS A 9 -0.282 0.992 1.247 1.00 0.00 S ATOM 0 H CYS A 9 -2.858 -0.105 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.527 -1.224 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.408 0.917 0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.409 -0.094 1.551 1.00 0.00 H new ATOM 111 N CYS A 10 -3.359 -2.719 -0.103 1.00 0.00 N ATOM 112 CA CYS A 10 -4.073 -3.878 0.417 1.00 0.00 C ATOM 113 C CYS A 10 -3.696 -5.135 -0.363 1.00 0.00 C ATOM 114 O CYS A 10 -3.987 -5.246 -1.554 1.00 0.00 O ATOM 115 CB CYS A 10 -5.583 -3.643 0.330 1.00 0.00 C ATOM 116 SG CYS A 10 -6.493 -3.994 1.870 1.00 0.00 S ATOM 0 H CYS A 10 -3.791 -2.293 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.791 -4.020 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.761 -2.606 0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.989 -4.265 -0.467 1.00 0.00 H new ATOM 121 N ARG A 11 -3.047 -6.079 0.312 1.00 0.00 N ATOM 122 CA ARG A 11 -2.633 -7.327 -0.323 1.00 0.00 C ATOM 123 C ARG A 11 -3.817 -8.032 -0.980 1.00 0.00 C ATOM 124 O ARG A 11 -3.647 -8.827 -1.904 1.00 0.00 O ATOM 125 CB ARG A 11 -1.979 -8.254 0.703 1.00 0.00 C ATOM 126 CG ARG A 11 -0.918 -9.167 0.110 1.00 0.00 C ATOM 127 CD ARG A 11 0.023 -9.696 1.180 1.00 0.00 C ATOM 128 NE ARG A 11 0.432 -11.074 0.916 1.00 0.00 N ATOM 129 CZ ARG A 11 1.357 -11.414 0.022 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.971 -10.481 -0.696 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.671 -12.690 -0.155 1.00 0.00 N ATOM 0 H ARG A 11 -2.796 -6.004 1.298 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.907 -7.082 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.528 -7.650 1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.750 -8.864 1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.399 -10.003 -0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.347 -8.622 -0.642 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.906 -9.059 1.233 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.467 -9.643 2.152 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.018 -11.819 1.448 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.734 -9.498 -0.564 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.679 -10.748 -1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.203 -13.411 0.394 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.380 -12.950 -0.840 1.00 0.00 H new ATOM 145 N GLN A 12 -5.015 -7.732 -0.490 1.00 0.00 N ATOM 146 CA GLN A 12 -6.242 -8.325 -1.012 1.00 0.00 C ATOM 147 C GLN A 12 -7.401 -8.028 -0.068 1.00 0.00 C ATOM 148 O GLN A 12 -8.547 -7.885 -0.494 1.00 0.00 O ATOM 149 CB GLN A 12 -6.084 -9.840 -1.186 1.00 0.00 C ATOM 150 CG GLN A 12 -5.865 -10.266 -2.628 1.00 0.00 C ATOM 151 CD GLN A 12 -4.982 -11.493 -2.746 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.372 -12.499 -3.338 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.783 -11.415 -2.180 1.00 0.00 N ATOM 0 H GLN A 12 -5.163 -7.075 0.276 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.449 -7.887 -1.989 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.242 -10.181 -0.583 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.974 -10.337 -0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.829 -10.471 -3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.413 -9.443 -3.181 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.501 -10.561 -1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.145 -12.209 -2.226 1.00 0.00 H new ATOM 162 N CYS A 13 -7.082 -7.933 1.218 1.00 0.00 N ATOM 163 CA CYS A 13 -8.081 -7.647 2.241 1.00 0.00 C ATOM 164 C CYS A 13 -7.429 -7.536 3.616 1.00 0.00 C ATOM 165 O CYS A 13 -8.019 -7.920 4.626 1.00 0.00 O ATOM 166 CB CYS A 13 -9.155 -8.736 2.258 1.00 0.00 C ATOM 167 SG CYS A 13 -10.594 -8.343 3.306 1.00 0.00 S ATOM 0 H CYS A 13 -6.135 -8.051 1.578 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.550 -6.693 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.498 -8.909 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.708 -9.667 2.607 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.184 -7.940 4.472 1.00 0.00 H new ATOM 172 N LYS A 14 -6.208 -7.008 3.647 1.00 0.00 N ATOM 173 CA LYS A 14 -5.478 -6.846 4.896 1.00 0.00 C ATOM 174 C LYS A 14 -4.429 -5.749 4.765 1.00 0.00 C ATOM 175 O LYS A 14 -3.494 -5.861 3.972 1.00 0.00 O ATOM 176 CB LYS A 14 -4.810 -8.163 5.297 1.00 0.00 C ATOM 177 CG LYS A 14 -4.704 -8.358 6.801 1.00 0.00 C ATOM 178 CD LYS A 14 -3.728 -7.374 7.423 1.00 0.00 C ATOM 179 CE LYS A 14 -3.661 -7.534 8.933 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.118 -6.318 9.598 1.00 0.00 N ATOM 0 H LYS A 14 -5.705 -6.686 2.820 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.188 -6.559 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.375 -8.992 4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.811 -8.201 4.863 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.687 -8.233 7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.381 -9.377 7.015 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.736 -7.524 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.030 -6.356 7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.658 -7.744 9.320 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.036 -8.392 9.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.089 -6.469 10.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.157 -6.131 9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.729 -5.504 9.384 1.00 0.00 H new ATOM 194 N LEU A 15 -4.591 -4.686 5.548 1.00 0.00 N ATOM 195 CA LEU A 15 -3.661 -3.561 5.523 1.00 0.00 C ATOM 196 C LEU A 15 -2.214 -4.041 5.556 1.00 0.00 C ATOM 197 O LEU A 15 -1.730 -4.517 6.582 1.00 0.00 O ATOM 198 CB LEU A 15 -3.932 -2.633 6.707 1.00 0.00 C ATOM 199 CG LEU A 15 -3.593 -1.161 6.470 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.899 -0.336 7.712 1.00 0.00 C ATOM 201 CD2 LEU A 15 -2.133 -1.010 6.069 1.00 0.00 C ATOM 0 H LEU A 15 -5.360 -4.580 6.210 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.815 -3.014 4.593 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.986 -2.708 6.973 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.360 -2.988 7.565 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.213 -0.790 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.651 0.709 7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.959 -0.420 7.953 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.306 -0.705 8.549 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.908 0.044 5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.495 -1.397 6.864 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.948 -1.568 5.151 1.00 0.00 H new ATOM 213 N LYS A 16 -1.530 -3.915 4.422 1.00 0.00 N ATOM 214 CA LYS A 16 -0.138 -4.339 4.319 1.00 0.00 C ATOM 215 C LYS A 16 0.703 -3.728 5.439 1.00 0.00 C ATOM 216 O LYS A 16 0.419 -2.627 5.909 1.00 0.00 O ATOM 217 CB LYS A 16 0.439 -3.942 2.959 1.00 0.00 C ATOM 218 CG LYS A 16 0.024 -4.869 1.828 1.00 0.00 C ATOM 219 CD LYS A 16 0.537 -4.374 0.485 1.00 0.00 C ATOM 220 CE LYS A 16 0.756 -5.524 -0.485 1.00 0.00 C ATOM 221 NZ LYS A 16 2.174 -5.979 -0.496 1.00 0.00 N ATOM 0 H LYS A 16 -1.917 -3.523 3.563 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.108 -5.424 4.417 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.121 -2.927 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.527 -3.928 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.408 -5.871 2.018 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.063 -4.944 1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.176 -3.668 0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.473 -3.834 0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.109 -6.358 -0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.467 -5.212 -1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.282 -6.764 -1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.789 -5.191 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.443 -6.301 0.456 1.00 0.00 H new ATOM 235 N PRO A 17 1.753 -4.439 5.883 1.00 0.00 N ATOM 236 CA PRO A 17 2.634 -3.961 6.954 1.00 0.00 C ATOM 237 C PRO A 17 3.401 -2.704 6.558 1.00 0.00 C ATOM 238 O PRO A 17 3.996 -2.643 5.483 1.00 0.00 O ATOM 239 CB PRO A 17 3.603 -5.127 7.177 1.00 0.00 C ATOM 240 CG PRO A 17 3.560 -5.910 5.910 1.00 0.00 C ATOM 241 CD PRO A 17 2.163 -5.761 5.380 1.00 0.00 C ATOM 0 HA PRO A 17 2.070 -3.684 7.845 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.611 -4.768 7.386 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.299 -5.736 8.028 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.291 -5.535 5.194 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.799 -6.958 6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.139 -5.803 4.291 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.507 -6.552 5.744 1.00 0.00 H new ATOM 249 N ALA A 18 3.385 -1.703 7.434 1.00 0.00 N ATOM 250 CA ALA A 18 4.082 -0.448 7.177 1.00 0.00 C ATOM 251 C ALA A 18 5.535 -0.698 6.783 1.00 0.00 C ATOM 252 O ALA A 18 6.117 -1.722 7.139 1.00 0.00 O ATOM 253 CB ALA A 18 4.013 0.454 8.400 1.00 0.00 C ATOM 0 H ALA A 18 2.896 -1.738 8.329 1.00 0.00 H new ATOM 0 HA ALA A 18 3.587 0.050 6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.537 1.387 8.194 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.971 0.668 8.636 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.482 -0.046 9.248 1.00 0.00 H new ATOM 259 N GLY A 19 6.113 0.241 6.042 1.00 0.00 N ATOM 260 CA GLY A 19 7.490 0.099 5.610 1.00 0.00 C ATOM 261 C GLY A 19 7.672 -1.044 4.629 1.00 0.00 C ATOM 262 O GLY A 19 8.766 -1.594 4.503 1.00 0.00 O ATOM 0 H GLY A 19 5.653 1.097 5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.820 1.029 5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.126 -0.067 6.480 1.00 0.00 H new ATOM 266 N THR A 20 6.597 -1.400 3.932 1.00 0.00 N ATOM 267 CA THR A 20 6.641 -2.483 2.957 1.00 0.00 C ATOM 268 C THR A 20 6.168 -2.000 1.590 1.00 0.00 C ATOM 269 O THR A 20 5.076 -1.447 1.461 1.00 0.00 O ATOM 270 CB THR A 20 5.773 -3.653 3.425 1.00 0.00 C ATOM 271 OG1 THR A 20 6.190 -4.108 4.700 1.00 0.00 O ATOM 272 CG2 THR A 20 5.803 -4.837 2.483 1.00 0.00 C ATOM 0 H THR A 20 5.685 -0.954 4.025 1.00 0.00 H new ATOM 0 HA THR A 20 7.674 -2.819 2.868 1.00 0.00 H new ATOM 0 HB THR A 20 4.756 -3.262 3.458 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.584 -3.759 5.386 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.167 -5.630 2.875 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.439 -4.531 1.502 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.825 -5.204 2.392 1.00 0.00 H new ATOM 280 N THR A 21 6.996 -2.212 0.573 1.00 0.00 N ATOM 281 CA THR A 21 6.660 -1.797 -0.785 1.00 0.00 C ATOM 282 C THR A 21 5.346 -2.427 -1.234 1.00 0.00 C ATOM 283 O THR A 21 5.257 -3.641 -1.418 1.00 0.00 O ATOM 284 CB THR A 21 7.783 -2.174 -1.754 1.00 0.00 C ATOM 285 OG1 THR A 21 8.886 -2.727 -1.058 1.00 0.00 O ATOM 286 CG2 THR A 21 8.290 -0.997 -2.557 1.00 0.00 C ATOM 0 H THR A 21 7.904 -2.668 0.662 1.00 0.00 H new ATOM 0 HA THR A 21 6.543 -0.713 -0.788 1.00 0.00 H new ATOM 0 HB THR A 21 7.346 -2.903 -2.436 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.559 -2.031 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.085 -1.328 -3.225 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.473 -0.578 -3.144 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.678 -0.235 -1.881 1.00 0.00 H new ATOM 294 N CYS A 22 4.326 -1.593 -1.404 1.00 0.00 N ATOM 295 CA CYS A 22 3.014 -2.066 -1.827 1.00 0.00 C ATOM 296 C CYS A 22 2.808 -1.849 -3.321 1.00 0.00 C ATOM 297 O CYS A 22 2.272 -2.712 -4.016 1.00 0.00 O ATOM 298 CB CYS A 22 1.916 -1.344 -1.046 1.00 0.00 C ATOM 299 SG CYS A 22 1.991 0.474 -1.163 1.00 0.00 S ATOM 0 H CYS A 22 4.383 -0.586 -1.255 1.00 0.00 H new ATOM 0 HA CYS A 22 2.961 -3.135 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.945 -1.681 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.981 -1.633 0.003 1.00 0.00 H new ATOM 304 N TRP A 23 3.231 -0.688 -3.807 1.00 0.00 N ATOM 305 CA TRP A 23 3.085 -0.353 -5.217 1.00 0.00 C ATOM 306 C TRP A 23 4.310 -0.777 -6.016 1.00 0.00 C ATOM 307 O TRP A 23 4.250 -1.709 -6.819 1.00 0.00 O ATOM 308 CB TRP A 23 2.850 1.150 -5.378 1.00 0.00 C ATOM 309 CG TRP A 23 1.902 1.492 -6.485 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.368 0.635 -7.405 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.377 2.787 -6.791 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.545 1.321 -8.264 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.533 2.643 -7.907 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.540 4.054 -6.227 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.146 3.719 -8.469 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.865 5.123 -6.787 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.031 4.949 -7.898 1.00 0.00 C ATOM 0 H TRP A 23 3.678 0.037 -3.245 1.00 0.00 H new ATOM 0 HA TRP A 23 2.224 -0.897 -5.605 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.462 1.551 -4.442 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.805 1.641 -5.564 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.564 -0.426 -7.450 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.027 0.912 -9.042 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.181 4.196 -5.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.790 3.588 -9.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.983 6.108 -6.360 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.483 5.804 -8.313 1.00 0.00 H new ATOM 328 N LYS A 24 5.417 -0.084 -5.794 1.00 0.00 N ATOM 329 CA LYS A 24 6.661 -0.381 -6.494 1.00 0.00 C ATOM 330 C LYS A 24 6.474 -0.273 -8.005 1.00 0.00 C ATOM 331 O LYS A 24 7.156 -0.950 -8.774 1.00 0.00 O ATOM 332 CB LYS A 24 7.153 -1.782 -6.128 1.00 0.00 C ATOM 333 CG LYS A 24 8.635 -1.994 -6.389 1.00 0.00 C ATOM 334 CD LYS A 24 9.108 -3.336 -5.855 1.00 0.00 C ATOM 335 CE LYS A 24 10.183 -3.942 -6.743 1.00 0.00 C ATOM 336 NZ LYS A 24 11.014 -4.937 -6.010 1.00 0.00 N ATOM 0 H LYS A 24 5.481 0.690 -5.133 1.00 0.00 H new ATOM 0 HA LYS A 24 7.407 0.351 -6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.948 -1.966 -5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.584 -2.518 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.828 -1.939 -7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.206 -1.193 -5.920 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.498 -3.210 -4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.262 -4.020 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.715 -4.422 -7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.823 -3.149 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.735 -5.327 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.481 -4.473 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.407 -5.707 -5.662 1.00 0.00 H new ATOM 350 N THR A 25 5.545 0.582 -8.422 1.00 0.00 N ATOM 351 CA THR A 25 5.268 0.779 -9.840 1.00 0.00 C ATOM 352 C THR A 25 6.516 1.256 -10.577 1.00 0.00 C ATOM 353 O THR A 25 7.230 2.139 -10.102 1.00 0.00 O ATOM 354 CB THR A 25 4.132 1.788 -10.024 1.00 0.00 C ATOM 355 OG1 THR A 25 3.327 1.853 -8.861 1.00 0.00 O ATOM 356 CG2 THR A 25 3.225 1.462 -11.191 1.00 0.00 C ATOM 0 H THR A 25 4.972 1.149 -7.798 1.00 0.00 H new ATOM 0 HA THR A 25 4.964 -0.179 -10.263 1.00 0.00 H new ATOM 0 HB THR A 25 4.622 2.742 -10.220 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.515 1.320 -8.995 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.442 2.216 -11.265 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.807 1.452 -12.112 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.772 0.483 -11.037 1.00 0.00 H new ATOM 364 N SER A 26 6.775 0.662 -11.739 1.00 0.00 N ATOM 365 CA SER A 26 7.940 1.023 -12.543 1.00 0.00 C ATOM 366 C SER A 26 7.990 2.528 -12.790 1.00 0.00 C ATOM 367 O SER A 26 9.067 3.123 -12.844 1.00 0.00 O ATOM 368 CB SER A 26 7.914 0.277 -13.878 1.00 0.00 C ATOM 369 OG SER A 26 6.677 0.462 -14.543 1.00 0.00 O ATOM 0 H SER A 26 6.194 -0.071 -12.145 1.00 0.00 H new ATOM 0 HA SER A 26 8.834 0.736 -11.989 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.727 0.631 -14.512 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.083 -0.786 -13.707 1.00 0.00 H new ATOM 0 HG SER A 26 6.687 -0.024 -15.394 1.00 0.00 H new ATOM 375 N VAL A 27 6.819 3.136 -12.936 1.00 0.00 N ATOM 376 CA VAL A 27 6.727 4.571 -13.174 1.00 0.00 C ATOM 377 C VAL A 27 6.710 5.350 -11.860 1.00 0.00 C ATOM 378 O VAL A 27 6.998 6.546 -11.834 1.00 0.00 O ATOM 379 CB VAL A 27 5.466 4.925 -13.987 1.00 0.00 C ATOM 380 CG1 VAL A 27 4.207 4.536 -13.225 1.00 0.00 C ATOM 381 CG2 VAL A 27 5.451 6.407 -14.335 1.00 0.00 C ATOM 0 H VAL A 27 5.919 2.657 -12.894 1.00 0.00 H new ATOM 0 HA VAL A 27 7.611 4.854 -13.746 1.00 0.00 H new ATOM 0 HB VAL A 27 5.488 4.357 -14.917 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.329 4.795 -13.817 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.213 3.463 -13.035 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.176 5.072 -12.276 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.553 6.637 -14.909 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.456 6.996 -13.418 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.333 6.650 -14.928 1.00 0.00 H new ATOM 391 N SER A 28 6.369 4.665 -10.772 1.00 0.00 N ATOM 392 CA SER A 28 6.312 5.297 -9.459 1.00 0.00 C ATOM 393 C SER A 28 6.294 4.250 -8.350 1.00 0.00 C ATOM 394 O SER A 28 5.346 3.474 -8.230 1.00 0.00 O ATOM 395 CB SER A 28 5.073 6.186 -9.356 1.00 0.00 C ATOM 396 OG SER A 28 4.852 6.897 -10.562 1.00 0.00 O ATOM 0 H SER A 28 6.128 3.674 -10.774 1.00 0.00 H new ATOM 0 HA SER A 28 7.205 5.910 -9.338 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.201 5.574 -9.126 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.194 6.890 -8.533 1.00 0.00 H new ATOM 0 HG SER A 28 5.713 7.111 -10.978 1.00 0.00 H new ATOM 402 N SER A 29 7.347 4.233 -7.538 1.00 0.00 N ATOM 403 CA SER A 29 7.449 3.281 -6.438 1.00 0.00 C ATOM 404 C SER A 29 7.125 3.951 -5.107 1.00 0.00 C ATOM 405 O SER A 29 7.627 5.034 -4.806 1.00 0.00 O ATOM 406 CB SER A 29 8.851 2.671 -6.390 1.00 0.00 C ATOM 407 OG SER A 29 9.841 3.643 -6.678 1.00 0.00 O ATOM 0 H SER A 29 8.141 4.868 -7.621 1.00 0.00 H new ATOM 0 HA SER A 29 6.723 2.487 -6.610 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.032 2.245 -5.403 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.920 1.854 -7.108 1.00 0.00 H new ATOM 0 HG SER A 29 10.728 3.228 -6.639 1.00 0.00 H new ATOM 413 N HIS A 30 6.279 3.299 -4.316 1.00 0.00 N ATOM 414 CA HIS A 30 5.880 3.830 -3.019 1.00 0.00 C ATOM 415 C HIS A 30 5.988 2.760 -1.936 1.00 0.00 C ATOM 416 O HIS A 30 6.563 1.695 -2.158 1.00 0.00 O ATOM 417 CB HIS A 30 4.446 4.360 -3.086 1.00 0.00 C ATOM 418 CG HIS A 30 4.194 5.259 -4.256 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.640 6.515 -4.133 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.419 5.078 -5.579 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.534 7.067 -5.328 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.000 6.216 -6.224 1.00 0.00 N ATOM 0 H HIS A 30 5.856 2.401 -4.552 1.00 0.00 H new ATOM 0 HA HIS A 30 6.554 4.648 -2.764 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.757 3.516 -3.132 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.225 4.903 -2.167 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.356 6.950 -3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.848 4.201 -6.041 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.134 8.048 -5.537 1.00 0.00 H new ATOM 431 N TYR A 31 5.431 3.053 -0.766 1.00 0.00 N ATOM 432 CA TYR A 31 5.463 2.118 0.353 1.00 0.00 C ATOM 433 C TYR A 31 4.230 2.287 1.235 1.00 0.00 C ATOM 434 O TYR A 31 3.621 3.356 1.266 1.00 0.00 O ATOM 435 CB TYR A 31 6.731 2.328 1.183 1.00 0.00 C ATOM 436 CG TYR A 31 7.879 1.431 0.778 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.180 0.286 1.504 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.662 1.730 -0.330 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.229 -0.536 1.138 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.712 0.913 -0.703 1.00 0.00 C ATOM 441 CZ TYR A 31 9.992 -0.218 0.034 1.00 0.00 C ATOM 442 OH TYR A 31 11.037 -1.034 -0.334 1.00 0.00 O ATOM 0 H TYR A 31 4.952 3.931 -0.568 1.00 0.00 H new ATOM 0 HA TYR A 31 5.465 1.105 -0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.045 3.368 1.093 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.499 2.155 2.234 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.584 0.034 2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.446 2.616 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.450 -1.423 1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.310 1.159 -1.568 1.00 0.00 H new ATOM 0 HH TYR A 31 11.471 -0.669 -1.133 1.00 0.00 H new ATOM 452 N CYS A 32 3.871 1.230 1.955 1.00 0.00 N ATOM 453 CA CYS A 32 2.715 1.268 2.840 1.00 0.00 C ATOM 454 C CYS A 32 3.132 1.688 4.244 1.00 0.00 C ATOM 455 O CYS A 32 4.229 1.363 4.698 1.00 0.00 O ATOM 456 CB CYS A 32 2.031 -0.101 2.882 1.00 0.00 C ATOM 457 SG CYS A 32 0.211 -0.026 2.933 1.00 0.00 S ATOM 0 H CYS A 32 4.364 0.337 1.943 1.00 0.00 H new ATOM 0 HA CYS A 32 2.009 2.002 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.335 -0.674 2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.386 -0.645 3.757 1.00 0.00 H new ATOM 462 N THR A 33 2.253 2.410 4.927 1.00 0.00 N ATOM 463 CA THR A 33 2.534 2.871 6.280 1.00 0.00 C ATOM 464 C THR A 33 1.716 2.085 7.299 1.00 0.00 C ATOM 465 O THR A 33 1.491 2.548 8.418 1.00 0.00 O ATOM 466 CB THR A 33 2.231 4.364 6.407 1.00 0.00 C ATOM 467 OG1 THR A 33 0.833 4.592 6.426 1.00 0.00 O ATOM 468 CG2 THR A 33 2.815 5.191 5.282 1.00 0.00 C ATOM 0 H THR A 33 1.340 2.689 4.567 1.00 0.00 H new ATOM 0 HA THR A 33 3.592 2.706 6.482 1.00 0.00 H new ATOM 0 HB THR A 33 2.695 4.674 7.343 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.659 5.553 6.509 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.563 6.241 5.433 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.899 5.076 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.404 4.853 4.331 1.00 0.00 H new ATOM 476 N GLY A 34 1.270 0.894 6.905 1.00 0.00 N ATOM 477 CA GLY A 34 0.479 0.063 7.797 1.00 0.00 C ATOM 478 C GLY A 34 -0.648 0.829 8.468 1.00 0.00 C ATOM 479 O GLY A 34 -1.076 0.478 9.568 1.00 0.00 O ATOM 0 H GLY A 34 1.442 0.490 5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.061 -0.771 7.234 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.129 -0.363 8.562 1.00 0.00 H new ATOM 483 N ARG A 35 -1.124 1.880 7.807 1.00 0.00 N ATOM 484 CA ARG A 35 -2.204 2.700 8.349 1.00 0.00 C ATOM 485 C ARG A 35 -3.460 2.603 7.485 1.00 0.00 C ATOM 486 O ARG A 35 -4.576 2.765 7.978 1.00 0.00 O ATOM 487 CB ARG A 35 -1.758 4.159 8.455 1.00 0.00 C ATOM 488 CG ARG A 35 -1.068 4.490 9.768 1.00 0.00 C ATOM 489 CD ARG A 35 -1.140 5.977 10.075 1.00 0.00 C ATOM 490 NE ARG A 35 -0.643 6.284 11.414 1.00 0.00 N ATOM 491 CZ ARG A 35 0.649 6.359 11.726 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.576 6.150 10.799 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.015 6.644 12.968 1.00 0.00 N ATOM 0 H ARG A 35 -0.780 2.184 6.896 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.444 2.323 9.343 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.081 4.384 7.631 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.628 4.806 8.338 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.534 3.927 10.577 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.025 4.177 9.721 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.557 6.528 9.337 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.172 6.316 9.985 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.326 6.451 12.153 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.300 5.931 9.842 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.564 6.209 11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.307 6.806 13.684 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.005 6.702 13.208 1.00 0.00 H new ATOM 507 N SER A 36 -3.272 2.338 6.196 1.00 0.00 N ATOM 508 CA SER A 36 -4.392 2.221 5.269 1.00 0.00 C ATOM 509 C SER A 36 -4.089 1.202 4.177 1.00 0.00 C ATOM 510 O SER A 36 -2.975 0.688 4.085 1.00 0.00 O ATOM 511 CB SER A 36 -4.705 3.581 4.641 1.00 0.00 C ATOM 512 OG SER A 36 -5.863 3.513 3.827 1.00 0.00 O ATOM 0 H SER A 36 -2.355 2.200 5.770 1.00 0.00 H new ATOM 0 HA SER A 36 -5.262 1.878 5.830 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.852 4.322 5.426 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.856 3.913 4.044 1.00 0.00 H new ATOM 0 HG SER A 36 -6.042 4.395 3.439 1.00 0.00 H new ATOM 518 N CYS A 37 -5.088 0.917 3.348 1.00 0.00 N ATOM 519 CA CYS A 37 -4.926 -0.039 2.260 1.00 0.00 C ATOM 520 C CYS A 37 -4.745 0.679 0.925 1.00 0.00 C ATOM 521 O CYS A 37 -4.910 0.083 -0.139 1.00 0.00 O ATOM 522 CB CYS A 37 -6.131 -0.979 2.193 1.00 0.00 C ATOM 523 SG CYS A 37 -5.918 -2.520 3.144 1.00 0.00 S ATOM 0 H CYS A 37 -6.017 1.334 3.409 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.030 -0.627 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.011 -0.453 2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.326 -1.231 1.151 1.00 0.00 H new ATOM 528 N GLU A 38 -4.401 1.963 0.990 1.00 0.00 N ATOM 529 CA GLU A 38 -4.193 2.762 -0.212 1.00 0.00 C ATOM 530 C GLU A 38 -2.831 3.450 -0.177 1.00 0.00 C ATOM 531 O GLU A 38 -2.637 4.429 0.545 1.00 0.00 O ATOM 532 CB GLU A 38 -5.302 3.807 -0.354 1.00 0.00 C ATOM 533 CG GLU A 38 -6.626 3.228 -0.825 1.00 0.00 C ATOM 534 CD GLU A 38 -6.865 3.450 -2.305 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.682 4.594 -2.771 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.235 2.480 -2.999 1.00 0.00 O ATOM 0 H GLU A 38 -4.261 2.471 1.863 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.222 2.094 -1.073 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.451 4.299 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.979 4.574 -1.058 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.647 2.159 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.439 3.681 -0.257 1.00 0.00 H new ATOM 543 N CYS A 39 -1.889 2.930 -0.960 1.00 0.00 N ATOM 544 CA CYS A 39 -0.542 3.491 -1.020 1.00 0.00 C ATOM 545 C CYS A 39 -0.585 4.997 -1.279 1.00 0.00 C ATOM 546 O CYS A 39 -1.463 5.487 -1.989 1.00 0.00 O ATOM 547 CB CYS A 39 0.276 2.798 -2.114 1.00 0.00 C ATOM 548 SG CYS A 39 0.231 0.977 -2.042 1.00 0.00 S ATOM 0 H CYS A 39 -2.034 2.120 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.065 3.321 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.093 3.121 -3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.312 3.128 -2.041 1.00 0.00 H new ATOM 553 N PRO A 40 0.366 5.753 -0.703 1.00 0.00 N ATOM 554 CA PRO A 40 0.430 7.208 -0.875 1.00 0.00 C ATOM 555 C PRO A 40 0.823 7.606 -2.294 1.00 0.00 C ATOM 556 O PRO A 40 1.156 6.754 -3.118 1.00 0.00 O ATOM 557 CB PRO A 40 1.510 7.639 0.120 1.00 0.00 C ATOM 558 CG PRO A 40 2.368 6.434 0.294 1.00 0.00 C ATOM 559 CD PRO A 40 1.452 5.250 0.161 1.00 0.00 C ATOM 0 HA PRO A 40 -0.537 7.681 -0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.085 8.483 -0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.072 7.954 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.156 6.404 -0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.858 6.441 1.268 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.961 4.397 -0.288 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.075 4.922 1.130 1.00 0.00 H new ATOM 567 N SER A 41 0.782 8.905 -2.571 1.00 0.00 N ATOM 568 CA SER A 41 1.135 9.415 -3.891 1.00 0.00 C ATOM 569 C SER A 41 2.576 9.917 -3.918 1.00 0.00 C ATOM 570 O SER A 41 2.928 10.778 -4.724 1.00 0.00 O ATOM 571 CB SER A 41 0.183 10.543 -4.295 1.00 0.00 C ATOM 572 OG SER A 41 0.561 11.769 -3.694 1.00 0.00 O ATOM 0 H SER A 41 0.508 9.623 -1.900 1.00 0.00 H new ATOM 0 HA SER A 41 1.043 8.596 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.182 10.651 -5.380 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.835 10.288 -3.999 1.00 0.00 H new ATOM 0 HG SER A 41 -0.062 12.474 -3.969 1.00 0.00 H new ATOM 578 N TYR A 42 3.406 9.372 -3.034 1.00 0.00 N ATOM 579 CA TYR A 42 4.808 9.765 -2.961 1.00 0.00 C ATOM 580 C TYR A 42 5.692 8.565 -2.626 1.00 0.00 C ATOM 581 O TYR A 42 5.269 7.651 -1.918 1.00 0.00 O ATOM 582 CB TYR A 42 4.998 10.864 -1.913 1.00 0.00 C ATOM 583 CG TYR A 42 4.705 10.412 -0.499 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.675 9.768 0.259 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.459 10.629 0.076 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.411 9.354 1.551 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.188 10.218 1.367 1.00 0.00 C ATOM 588 CZ TYR A 42 4.167 9.581 2.100 1.00 0.00 C ATOM 589 OH TYR A 42 3.901 9.170 3.386 1.00 0.00 O ATOM 0 H TYR A 42 3.132 8.658 -2.359 1.00 0.00 H new ATOM 0 HA TYR A 42 5.104 10.150 -3.937 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.024 11.229 -1.963 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.349 11.704 -2.159 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.651 9.588 -0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.690 11.127 -0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.176 8.855 2.128 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.214 10.395 1.800 1.00 0.00 H new ATOM 0 HH TYR A 42 2.980 9.407 3.621 1.00 0.00 H new ATOM 599 N PRO A 43 6.937 8.553 -3.132 1.00 0.00 N ATOM 600 CA PRO A 43 7.879 7.457 -2.883 1.00 0.00 C ATOM 601 C PRO A 43 8.388 7.447 -1.445 1.00 0.00 C ATOM 602 O PRO A 43 8.719 8.493 -0.886 1.00 0.00 O ATOM 603 CB PRO A 43 9.025 7.748 -3.853 1.00 0.00 C ATOM 604 CG PRO A 43 8.976 9.221 -4.063 1.00 0.00 C ATOM 605 CD PRO A 43 7.524 9.603 -3.987 1.00 0.00 C ATOM 0 HA PRO A 43 7.417 6.481 -3.028 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.984 7.439 -3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.896 7.209 -4.792 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.557 9.743 -3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.400 9.492 -5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.392 10.594 -3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.062 9.622 -4.974 1.00 0.00 H new