USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=15 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 28 SER OG : rot 65:sc= 0.195 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.93 K(o=-5.7,f=-6.9!) USER MOD Single : A 6 THR OG1 : rot 18:sc= 0.766 USER MOD Single : A 12 GLN : amide:sc= -4.28 K(o=-4.3,f=-6.3!) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0912) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 101:sc= 1.22 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0638 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.712 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 2:sc= 1.04 USER MOD Single : A 36 SER OG : rot 180:sc= -0.152 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 -10.187 -1.805 -0.665 1.00 0.00 N ATOM 67 CA THR A 6 -9.451 -2.093 -1.891 1.00 0.00 C ATOM 68 C THR A 6 -8.482 -0.963 -2.227 1.00 0.00 C ATOM 69 O THR A 6 -8.736 0.200 -1.914 1.00 0.00 O ATOM 70 CB THR A 6 -10.421 -2.312 -3.054 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.723 -2.599 -2.575 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.010 -3.444 -3.970 1.00 0.00 C ATOM 0 HA THR A 6 -8.874 -3.004 -1.731 1.00 0.00 H new ATOM 0 HB THR A 6 -10.405 -1.382 -3.622 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.798 -2.314 -1.640 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.740 -3.546 -4.773 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.030 -3.230 -4.396 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.964 -4.373 -3.402 1.00 0.00 H new ATOM 80 N GLY A 7 -7.373 -1.316 -2.869 1.00 0.00 N ATOM 81 CA GLY A 7 -6.383 -0.322 -3.240 1.00 0.00 C ATOM 82 C GLY A 7 -4.987 -0.906 -3.364 1.00 0.00 C ATOM 83 O GLY A 7 -4.743 -2.033 -2.931 1.00 0.00 O ATOM 0 H GLY A 7 -7.142 -2.272 -3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.668 0.133 -4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.375 0.473 -2.495 1.00 0.00 H new ATOM 87 N PRO A 8 -4.044 -0.156 -3.959 1.00 0.00 N ATOM 88 CA PRO A 8 -2.661 -0.615 -4.140 1.00 0.00 C ATOM 89 C PRO A 8 -1.894 -0.730 -2.821 1.00 0.00 C ATOM 90 O PRO A 8 -0.781 -1.254 -2.790 1.00 0.00 O ATOM 91 CB PRO A 8 -2.040 0.470 -5.025 1.00 0.00 C ATOM 92 CG PRO A 8 -2.860 1.686 -4.768 1.00 0.00 C ATOM 93 CD PRO A 8 -4.255 1.196 -4.507 1.00 0.00 C ATOM 0 HA PRO A 8 -2.624 -1.615 -4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.994 0.637 -4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.070 0.188 -6.077 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.476 2.243 -3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.837 2.360 -5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.781 1.838 -3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.850 1.171 -5.420 1.00 0.00 H new ATOM 101 N CYS A 9 -2.489 -0.238 -1.736 1.00 0.00 N ATOM 102 CA CYS A 9 -1.847 -0.290 -0.425 1.00 0.00 C ATOM 103 C CYS A 9 -2.429 -1.415 0.429 1.00 0.00 C ATOM 104 O CYS A 9 -2.671 -1.239 1.623 1.00 0.00 O ATOM 105 CB CYS A 9 -2.005 1.052 0.296 1.00 0.00 C ATOM 106 SG CYS A 9 -0.444 1.748 0.929 1.00 0.00 S ATOM 0 H CYS A 9 -3.411 0.199 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.787 -0.491 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.458 1.769 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.697 0.925 1.128 1.00 0.00 H new ATOM 111 N CYS A 10 -2.650 -2.571 -0.188 1.00 0.00 N ATOM 112 CA CYS A 10 -3.202 -3.719 0.524 1.00 0.00 C ATOM 113 C CYS A 10 -3.288 -4.941 -0.384 1.00 0.00 C ATOM 114 O CYS A 10 -3.795 -4.861 -1.503 1.00 0.00 O ATOM 115 CB CYS A 10 -4.590 -3.385 1.070 1.00 0.00 C ATOM 116 SG CYS A 10 -5.693 -2.590 -0.141 1.00 0.00 S ATOM 0 H CYS A 10 -2.456 -2.738 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.533 -3.952 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.059 -4.302 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.481 -2.728 1.933 1.00 0.00 H new ATOM 121 N ARG A 11 -2.801 -6.075 0.111 1.00 0.00 N ATOM 122 CA ARG A 11 -2.837 -7.316 -0.653 1.00 0.00 C ATOM 123 C ARG A 11 -4.279 -7.769 -0.846 1.00 0.00 C ATOM 124 O ARG A 11 -4.925 -8.230 0.095 1.00 0.00 O ATOM 125 CB ARG A 11 -2.034 -8.406 0.059 1.00 0.00 C ATOM 126 CG ARG A 11 -0.568 -8.443 -0.343 1.00 0.00 C ATOM 127 CD ARG A 11 -0.037 -9.867 -0.390 1.00 0.00 C ATOM 128 NE ARG A 11 0.105 -10.352 -1.761 1.00 0.00 N ATOM 129 CZ ARG A 11 1.073 -9.963 -2.588 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.984 -9.084 -2.188 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.130 -10.454 -3.819 1.00 0.00 N ATOM 0 H ARG A 11 -2.378 -6.159 1.035 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.388 -7.136 -1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.103 -8.252 1.136 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.485 -9.375 -0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.446 -7.976 -1.320 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.019 -7.858 0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.929 -9.911 0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.711 -10.524 0.159 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.577 -11.028 -2.104 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.945 -8.703 -1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.723 -8.790 -2.826 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.432 -11.129 -4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.871 -10.156 -4.453 1.00 0.00 H new ATOM 145 N GLN A 12 -4.787 -7.618 -2.066 1.00 0.00 N ATOM 146 CA GLN A 12 -6.164 -7.993 -2.373 1.00 0.00 C ATOM 147 C GLN A 12 -7.126 -7.023 -1.701 1.00 0.00 C ATOM 148 O GLN A 12 -7.796 -6.232 -2.365 1.00 0.00 O ATOM 149 CB GLN A 12 -6.452 -9.427 -1.919 1.00 0.00 C ATOM 150 CG GLN A 12 -5.362 -10.416 -2.299 1.00 0.00 C ATOM 151 CD GLN A 12 -4.482 -10.794 -1.124 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.903 -10.721 0.031 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.252 -11.202 -1.413 1.00 0.00 N ATOM 0 H GLN A 12 -4.267 -7.239 -2.857 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.304 -7.945 -3.453 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.580 -9.438 -0.837 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.396 -9.754 -2.354 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.820 -11.316 -2.709 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.744 -9.985 -3.087 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.945 -11.247 -2.385 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.614 -11.470 -0.663 1.00 0.00 H new ATOM 162 N CYS A 13 -7.173 -7.081 -0.377 1.00 0.00 N ATOM 163 CA CYS A 13 -8.029 -6.206 0.402 1.00 0.00 C ATOM 164 C CYS A 13 -7.601 -6.206 1.866 1.00 0.00 C ATOM 165 O CYS A 13 -8.421 -6.048 2.766 1.00 0.00 O ATOM 166 CB CYS A 13 -9.491 -6.633 0.269 1.00 0.00 C ATOM 167 SG CYS A 13 -9.867 -8.276 0.971 1.00 0.00 S ATOM 0 H CYS A 13 -6.622 -7.732 0.181 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.930 -5.192 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.119 -5.890 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.762 -6.632 -0.787 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.130 -8.539 0.808 1.00 0.00 H new ATOM 172 N LYS A 14 -6.303 -6.381 2.097 1.00 0.00 N ATOM 173 CA LYS A 14 -5.762 -6.397 3.450 1.00 0.00 C ATOM 174 C LYS A 14 -4.761 -5.265 3.639 1.00 0.00 C ATOM 175 O LYS A 14 -3.720 -5.230 2.983 1.00 0.00 O ATOM 176 CB LYS A 14 -5.093 -7.742 3.740 1.00 0.00 C ATOM 177 CG LYS A 14 -6.052 -8.799 4.262 1.00 0.00 C ATOM 178 CD LYS A 14 -6.655 -9.613 3.128 1.00 0.00 C ATOM 179 CE LYS A 14 -7.891 -10.371 3.583 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.604 -11.253 4.748 1.00 0.00 N ATOM 0 H LYS A 14 -5.607 -6.514 1.363 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.585 -6.255 4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.623 -8.109 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.298 -7.593 4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.525 -9.463 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.849 -8.320 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.916 -8.951 2.302 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.914 -10.317 2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.674 -9.661 3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.272 -10.972 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.426 -11.863 4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.774 -11.844 4.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.412 -10.669 5.587 1.00 0.00 H new ATOM 194 N LEU A 15 -5.085 -4.337 4.535 1.00 0.00 N ATOM 195 CA LEU A 15 -4.218 -3.195 4.812 1.00 0.00 C ATOM 196 C LEU A 15 -2.762 -3.627 4.940 1.00 0.00 C ATOM 197 O LEU A 15 -2.344 -4.141 5.978 1.00 0.00 O ATOM 198 CB LEU A 15 -4.666 -2.488 6.093 1.00 0.00 C ATOM 199 CG LEU A 15 -5.759 -1.435 5.903 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.285 -0.964 7.250 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.229 -0.261 5.095 1.00 0.00 C ATOM 0 H LEU A 15 -5.945 -4.354 5.084 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.297 -2.503 3.973 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.024 -3.238 6.798 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.798 -2.011 6.549 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.584 -1.887 5.353 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.062 -0.215 7.096 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.701 -1.812 7.795 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.470 -0.527 7.827 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.019 0.480 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.388 0.192 5.620 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.900 -0.612 4.117 1.00 0.00 H new ATOM 213 N LYS A 16 -1.994 -3.417 3.876 1.00 0.00 N ATOM 214 CA LYS A 16 -0.584 -3.786 3.868 1.00 0.00 C ATOM 215 C LYS A 16 0.155 -3.124 5.030 1.00 0.00 C ATOM 216 O LYS A 16 -0.097 -1.964 5.353 1.00 0.00 O ATOM 217 CB LYS A 16 0.061 -3.388 2.537 1.00 0.00 C ATOM 218 CG LYS A 16 0.792 -4.532 1.850 1.00 0.00 C ATOM 219 CD LYS A 16 0.169 -4.867 0.504 1.00 0.00 C ATOM 220 CE LYS A 16 0.667 -3.935 -0.589 1.00 0.00 C ATOM 221 NZ LYS A 16 0.902 -4.656 -1.870 1.00 0.00 N ATOM 0 H LYS A 16 -2.324 -2.993 3.009 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.512 -4.867 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.711 -3.007 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.762 -2.572 2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.839 -4.263 1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.772 -5.414 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.405 -5.898 0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.916 -4.797 0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.062 -3.140 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.592 -3.458 -0.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.241 -3.985 -2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.616 -5.398 -1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.013 -5.090 -2.192 1.00 0.00 H new ATOM 235 N PRO A 17 1.080 -3.853 5.678 1.00 0.00 N ATOM 236 CA PRO A 17 1.851 -3.324 6.809 1.00 0.00 C ATOM 237 C PRO A 17 2.704 -2.123 6.418 1.00 0.00 C ATOM 238 O PRO A 17 3.365 -2.131 5.379 1.00 0.00 O ATOM 239 CB PRO A 17 2.745 -4.497 7.226 1.00 0.00 C ATOM 240 CG PRO A 17 2.778 -5.403 6.042 1.00 0.00 C ATOM 241 CD PRO A 17 1.449 -5.244 5.364 1.00 0.00 C ATOM 0 HA PRO A 17 1.199 -2.967 7.606 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.746 -4.155 7.488 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.343 -5.007 8.101 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.594 -5.137 5.370 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.940 -6.437 6.346 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.522 -5.409 4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.714 -5.952 5.746 1.00 0.00 H new ATOM 249 N ALA A 18 2.691 -1.093 7.260 1.00 0.00 N ATOM 250 CA ALA A 18 3.469 0.115 7.006 1.00 0.00 C ATOM 251 C ALA A 18 4.912 -0.230 6.652 1.00 0.00 C ATOM 252 O ALA A 18 5.360 -1.357 6.866 1.00 0.00 O ATOM 253 CB ALA A 18 3.426 1.035 8.216 1.00 0.00 C ATOM 0 H ALA A 18 2.150 -1.071 8.124 1.00 0.00 H new ATOM 0 HA ALA A 18 3.026 0.633 6.155 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.011 1.932 8.012 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.393 1.315 8.424 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.843 0.519 9.081 1.00 0.00 H new ATOM 259 N GLY A 19 5.634 0.740 6.104 1.00 0.00 N ATOM 260 CA GLY A 19 7.014 0.508 5.725 1.00 0.00 C ATOM 261 C GLY A 19 7.148 -0.558 4.654 1.00 0.00 C ATOM 262 O GLY A 19 8.234 -1.097 4.438 1.00 0.00 O ATOM 0 H GLY A 19 5.289 1.681 5.916 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.450 1.439 5.364 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.584 0.209 6.605 1.00 0.00 H new ATOM 266 N THR A 20 6.042 -0.862 3.979 1.00 0.00 N ATOM 267 CA THR A 20 6.038 -1.866 2.923 1.00 0.00 C ATOM 268 C THR A 20 5.591 -1.249 1.604 1.00 0.00 C ATOM 269 O THR A 20 4.633 -0.478 1.561 1.00 0.00 O ATOM 270 CB THR A 20 5.116 -3.028 3.297 1.00 0.00 C ATOM 271 OG1 THR A 20 5.427 -3.520 4.588 1.00 0.00 O ATOM 272 CG2 THR A 20 5.196 -4.190 2.331 1.00 0.00 C ATOM 0 H THR A 20 5.136 -0.425 4.147 1.00 0.00 H new ATOM 0 HA THR A 20 7.053 -2.246 2.806 1.00 0.00 H new ATOM 0 HB THR A 20 4.107 -2.618 3.264 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.784 -3.165 5.237 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.518 -4.979 2.655 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.912 -3.854 1.334 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.216 -4.575 2.308 1.00 0.00 H new ATOM 280 N THR A 21 6.294 -1.587 0.530 1.00 0.00 N ATOM 281 CA THR A 21 5.973 -1.057 -0.790 1.00 0.00 C ATOM 282 C THR A 21 4.531 -1.369 -1.178 1.00 0.00 C ATOM 283 O THR A 21 4.098 -2.520 -1.126 1.00 0.00 O ATOM 284 CB THR A 21 6.933 -1.622 -1.839 1.00 0.00 C ATOM 285 OG1 THR A 21 7.779 -2.607 -1.272 1.00 0.00 O ATOM 286 CG2 THR A 21 7.813 -0.564 -2.463 1.00 0.00 C ATOM 0 H THR A 21 7.090 -2.225 0.547 1.00 0.00 H new ATOM 0 HA THR A 21 6.086 0.026 -0.750 1.00 0.00 H new ATOM 0 HB THR A 21 6.298 -2.053 -2.613 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.383 -2.955 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.472 -1.026 -3.199 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.190 0.185 -2.953 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.413 -0.086 -1.688 1.00 0.00 H new ATOM 294 N CYS A 22 3.796 -0.334 -1.576 1.00 0.00 N ATOM 295 CA CYS A 22 2.405 -0.498 -1.981 1.00 0.00 C ATOM 296 C CYS A 22 2.246 -0.289 -3.482 1.00 0.00 C ATOM 297 O CYS A 22 1.162 0.051 -3.956 1.00 0.00 O ATOM 298 CB CYS A 22 1.501 0.479 -1.226 1.00 0.00 C ATOM 299 SG CYS A 22 2.082 2.207 -1.238 1.00 0.00 S ATOM 0 H CYS A 22 4.141 0.625 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 22 2.108 -1.518 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.502 0.441 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.411 0.146 -0.192 1.00 0.00 H new ATOM 304 N TRP A 23 3.326 -0.495 -4.228 1.00 0.00 N ATOM 305 CA TRP A 23 3.287 -0.326 -5.673 1.00 0.00 C ATOM 306 C TRP A 23 4.501 -0.955 -6.343 1.00 0.00 C ATOM 307 O TRP A 23 4.400 -2.011 -6.968 1.00 0.00 O ATOM 308 CB TRP A 23 3.197 1.159 -6.034 1.00 0.00 C ATOM 309 CG TRP A 23 2.229 1.440 -7.141 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.614 0.523 -7.942 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.766 2.724 -7.571 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.792 1.156 -8.841 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.869 2.508 -8.634 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.021 4.034 -7.160 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.226 3.552 -9.289 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.383 5.072 -7.813 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.494 4.825 -8.867 1.00 0.00 C ATOM 0 H TRP A 23 4.233 -0.778 -3.857 1.00 0.00 H new ATOM 0 HA TRP A 23 2.398 -0.838 -6.041 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.902 1.724 -5.150 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.185 1.516 -6.325 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.754 -0.546 -7.878 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.218 0.695 -9.547 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.704 4.232 -6.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.460 3.365 -10.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.573 6.090 -7.506 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.010 5.657 -9.357 1.00 0.00 H new ATOM 328 N LYS A 24 5.646 -0.298 -6.217 1.00 0.00 N ATOM 329 CA LYS A 24 6.879 -0.791 -6.819 1.00 0.00 C ATOM 330 C LYS A 24 6.698 -1.010 -8.319 1.00 0.00 C ATOM 331 O LYS A 24 7.288 -1.921 -8.899 1.00 0.00 O ATOM 332 CB LYS A 24 7.312 -2.095 -6.148 1.00 0.00 C ATOM 333 CG LYS A 24 8.662 -2.606 -6.625 1.00 0.00 C ATOM 334 CD LYS A 24 9.336 -3.467 -5.570 1.00 0.00 C ATOM 335 CE LYS A 24 10.088 -4.630 -6.197 1.00 0.00 C ATOM 336 NZ LYS A 24 9.204 -5.807 -6.421 1.00 0.00 N ATOM 0 H LYS A 24 5.748 0.578 -5.704 1.00 0.00 H new ATOM 0 HA LYS A 24 7.655 -0.041 -6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.351 -1.943 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.557 -2.858 -6.336 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.531 -3.185 -7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.305 -1.761 -6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.027 -2.857 -4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.586 -3.849 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.519 -4.314 -7.147 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.917 -4.917 -5.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.755 -6.578 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.812 -6.125 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.427 -5.541 -7.058 1.00 0.00 H new ATOM 350 N THR A 25 5.873 -0.169 -8.941 1.00 0.00 N ATOM 351 CA THR A 25 5.608 -0.272 -10.373 1.00 0.00 C ATOM 352 C THR A 25 6.909 -0.291 -11.172 1.00 0.00 C ATOM 353 O THR A 25 8.000 -0.191 -10.610 1.00 0.00 O ATOM 354 CB THR A 25 4.718 0.884 -10.839 1.00 0.00 C ATOM 355 OG1 THR A 25 4.318 0.698 -12.185 1.00 0.00 O ATOM 356 CG2 THR A 25 5.392 2.232 -10.745 1.00 0.00 C ATOM 0 H THR A 25 5.377 0.591 -8.475 1.00 0.00 H new ATOM 0 HA THR A 25 5.085 -1.212 -10.550 1.00 0.00 H new ATOM 0 HB THR A 25 3.860 0.876 -10.167 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.749 1.446 -12.463 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.707 3.006 -11.090 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.670 2.429 -9.709 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.287 2.236 -11.367 1.00 0.00 H new ATOM 364 N SER A 26 6.779 -0.439 -12.483 1.00 0.00 N ATOM 365 CA SER A 26 7.934 -0.494 -13.374 1.00 0.00 C ATOM 366 C SER A 26 8.759 0.792 -13.333 1.00 0.00 C ATOM 367 O SER A 26 9.941 0.784 -13.677 1.00 0.00 O ATOM 368 CB SER A 26 7.478 -0.768 -14.808 1.00 0.00 C ATOM 369 OG SER A 26 6.820 -2.020 -14.904 1.00 0.00 O ATOM 0 H SER A 26 5.880 -0.524 -12.957 1.00 0.00 H new ATOM 0 HA SER A 26 8.572 -1.306 -13.025 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.807 0.025 -15.137 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.339 -0.754 -15.476 1.00 0.00 H new ATOM 0 HG SER A 26 6.537 -2.171 -15.830 1.00 0.00 H new ATOM 375 N VAL A 27 8.141 1.898 -12.924 1.00 0.00 N ATOM 376 CA VAL A 27 8.845 3.177 -12.862 1.00 0.00 C ATOM 377 C VAL A 27 8.219 4.113 -11.831 1.00 0.00 C ATOM 378 O VAL A 27 7.975 5.287 -12.111 1.00 0.00 O ATOM 379 CB VAL A 27 8.858 3.880 -14.235 1.00 0.00 C ATOM 380 CG1 VAL A 27 9.743 5.116 -14.195 1.00 0.00 C ATOM 381 CG2 VAL A 27 9.317 2.923 -15.325 1.00 0.00 C ATOM 0 H VAL A 27 7.164 1.935 -12.633 1.00 0.00 H new ATOM 0 HA VAL A 27 9.869 2.953 -12.564 1.00 0.00 H new ATOM 0 HB VAL A 27 7.841 4.196 -14.467 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.739 5.598 -15.173 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.363 5.811 -13.446 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.762 4.826 -13.937 1.00 0.00 H new ATOM 0 HG21 VAL A 27 9.319 3.439 -16.285 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.324 2.571 -15.100 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.638 2.072 -15.372 1.00 0.00 H new ATOM 391 N SER A 28 7.964 3.589 -10.638 1.00 0.00 N ATOM 392 CA SER A 28 7.369 4.383 -9.565 1.00 0.00 C ATOM 393 C SER A 28 7.070 3.518 -8.344 1.00 0.00 C ATOM 394 O SER A 28 5.957 3.016 -8.185 1.00 0.00 O ATOM 395 CB SER A 28 6.084 5.061 -10.050 1.00 0.00 C ATOM 396 OG SER A 28 6.253 6.465 -10.147 1.00 0.00 O ATOM 0 H SER A 28 8.159 2.620 -10.388 1.00 0.00 H new ATOM 0 HA SER A 28 8.089 5.149 -9.277 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.801 4.658 -11.022 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.269 4.836 -9.362 1.00 0.00 H new ATOM 0 HG SER A 28 6.918 6.667 -10.838 1.00 0.00 H new ATOM 402 N SER A 29 8.067 3.349 -7.483 1.00 0.00 N ATOM 403 CA SER A 29 7.904 2.547 -6.276 1.00 0.00 C ATOM 404 C SER A 29 7.529 3.426 -5.089 1.00 0.00 C ATOM 405 O SER A 29 8.169 4.446 -4.831 1.00 0.00 O ATOM 406 CB SER A 29 9.190 1.776 -5.971 1.00 0.00 C ATOM 407 OG SER A 29 9.594 0.997 -7.084 1.00 0.00 O ATOM 0 H SER A 29 8.995 3.756 -7.598 1.00 0.00 H new ATOM 0 HA SER A 29 7.097 1.835 -6.448 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.983 2.475 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.034 1.129 -5.108 1.00 0.00 H new ATOM 0 HG SER A 29 10.419 0.516 -6.864 1.00 0.00 H new ATOM 413 N HIS A 30 6.484 3.028 -4.374 1.00 0.00 N ATOM 414 CA HIS A 30 6.016 3.781 -3.217 1.00 0.00 C ATOM 415 C HIS A 30 6.006 2.909 -1.965 1.00 0.00 C ATOM 416 O HIS A 30 6.423 1.753 -2.003 1.00 0.00 O ATOM 417 CB HIS A 30 4.617 4.334 -3.490 1.00 0.00 C ATOM 418 CG HIS A 30 4.559 5.226 -4.691 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.989 6.482 -4.673 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.010 5.038 -5.954 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.092 7.027 -5.872 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.708 6.172 -6.667 1.00 0.00 N ATOM 0 H HIS A 30 5.944 2.187 -4.575 1.00 0.00 H new ATOM 0 HA HIS A 30 6.702 4.610 -3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.926 3.503 -3.629 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.276 4.889 -2.616 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.556 6.921 -3.861 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.513 4.160 -6.330 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.733 8.006 -6.154 1.00 0.00 H new ATOM 431 N TYR A 31 5.532 3.471 -0.856 1.00 0.00 N ATOM 432 CA TYR A 31 5.476 2.741 0.408 1.00 0.00 C ATOM 433 C TYR A 31 4.107 2.888 1.067 1.00 0.00 C ATOM 434 O TYR A 31 3.386 3.855 0.816 1.00 0.00 O ATOM 435 CB TYR A 31 6.569 3.238 1.356 1.00 0.00 C ATOM 436 CG TYR A 31 7.797 2.356 1.380 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.482 2.053 0.210 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.271 1.826 2.573 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.604 1.247 0.228 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.393 1.020 2.600 1.00 0.00 C ATOM 441 CZ TYR A 31 10.056 0.733 1.425 1.00 0.00 C ATOM 442 OH TYR A 31 11.173 -0.070 1.448 1.00 0.00 O ATOM 0 H TYR A 31 5.182 4.428 -0.807 1.00 0.00 H new ATOM 0 HA TYR A 31 5.641 1.685 0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.862 4.246 1.063 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.161 3.305 2.364 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.132 2.454 -0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.754 2.048 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.124 1.021 -0.691 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.749 0.617 3.536 1.00 0.00 H new ATOM 0 HH TYR A 31 11.358 -0.347 2.370 1.00 0.00 H new ATOM 452 N CYS A 32 3.754 1.922 1.911 1.00 0.00 N ATOM 453 CA CYS A 32 2.474 1.941 2.607 1.00 0.00 C ATOM 454 C CYS A 32 2.655 2.373 4.057 1.00 0.00 C ATOM 455 O CYS A 32 3.702 2.140 4.660 1.00 0.00 O ATOM 456 CB CYS A 32 1.822 0.557 2.555 1.00 0.00 C ATOM 457 SG CYS A 32 -0.001 0.589 2.535 1.00 0.00 S ATOM 0 H CYS A 32 4.339 1.115 2.129 1.00 0.00 H new ATOM 0 HA CYS A 32 1.825 2.661 2.107 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.175 0.035 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.155 -0.021 3.417 1.00 0.00 H new ATOM 462 N THR A 33 1.625 2.999 4.614 1.00 0.00 N ATOM 463 CA THR A 33 1.667 3.459 5.996 1.00 0.00 C ATOM 464 C THR A 33 0.747 2.615 6.875 1.00 0.00 C ATOM 465 O THR A 33 0.405 3.009 7.990 1.00 0.00 O ATOM 466 CB THR A 33 1.262 4.932 6.075 1.00 0.00 C ATOM 467 OG1 THR A 33 1.037 5.321 7.419 1.00 0.00 O ATOM 468 CG2 THR A 33 0.009 5.252 5.288 1.00 0.00 C ATOM 0 H THR A 33 0.750 3.200 4.129 1.00 0.00 H new ATOM 0 HA THR A 33 2.688 3.351 6.362 1.00 0.00 H new ATOM 0 HB THR A 33 2.096 5.483 5.640 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.220 4.564 8.014 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.222 6.313 5.387 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.168 5.012 4.237 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.823 4.662 5.673 1.00 0.00 H new ATOM 476 N GLY A 34 0.350 1.448 6.367 1.00 0.00 N ATOM 477 CA GLY A 34 -0.527 0.566 7.119 1.00 0.00 C ATOM 478 C GLY A 34 -1.704 1.295 7.741 1.00 0.00 C ATOM 479 O GLY A 34 -2.117 0.981 8.857 1.00 0.00 O ATOM 0 H GLY A 34 0.621 1.099 5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.899 -0.218 6.459 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.047 0.075 7.905 1.00 0.00 H new ATOM 483 N ARG A 35 -2.242 2.274 7.019 1.00 0.00 N ATOM 484 CA ARG A 35 -3.374 3.052 7.511 1.00 0.00 C ATOM 485 C ARG A 35 -4.592 2.885 6.608 1.00 0.00 C ATOM 486 O ARG A 35 -5.723 2.798 7.085 1.00 0.00 O ATOM 487 CB ARG A 35 -2.998 4.531 7.609 1.00 0.00 C ATOM 488 CG ARG A 35 -2.291 4.894 8.905 1.00 0.00 C ATOM 489 CD ARG A 35 -2.093 6.396 9.030 1.00 0.00 C ATOM 490 NE ARG A 35 -1.765 6.793 10.397 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.531 8.050 10.768 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.589 9.033 9.878 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.239 8.324 12.032 1.00 0.00 N ATOM 0 H ARG A 35 -1.913 2.547 6.093 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.630 2.680 8.503 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.354 4.790 6.769 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.901 5.134 7.516 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.873 4.531 9.752 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.323 4.394 8.945 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.295 6.714 8.359 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.000 6.909 8.711 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.712 6.064 11.109 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.814 8.827 8.905 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.409 9.994 10.167 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.194 7.572 12.720 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.060 9.287 12.317 1.00 0.00 H new ATOM 507 N SER A 36 -4.353 2.843 5.302 1.00 0.00 N ATOM 508 CA SER A 36 -5.434 2.689 4.334 1.00 0.00 C ATOM 509 C SER A 36 -4.956 1.942 3.094 1.00 0.00 C ATOM 510 O SER A 36 -3.761 1.706 2.921 1.00 0.00 O ATOM 511 CB SER A 36 -5.988 4.058 3.936 1.00 0.00 C ATOM 512 OG SER A 36 -5.797 5.007 4.972 1.00 0.00 O ATOM 0 H SER A 36 -3.423 2.913 4.889 1.00 0.00 H new ATOM 0 HA SER A 36 -6.226 2.105 4.803 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.495 4.403 3.027 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.051 3.972 3.709 1.00 0.00 H new ATOM 0 HG SER A 36 -6.158 5.874 4.692 1.00 0.00 H new ATOM 518 N CYS A 37 -5.899 1.571 2.232 1.00 0.00 N ATOM 519 CA CYS A 37 -5.576 0.851 1.007 1.00 0.00 C ATOM 520 C CYS A 37 -4.997 1.787 -0.053 1.00 0.00 C ATOM 521 O CYS A 37 -4.495 1.336 -1.082 1.00 0.00 O ATOM 522 CB CYS A 37 -6.823 0.156 0.460 1.00 0.00 C ATOM 523 SG CYS A 37 -7.014 -1.569 1.012 1.00 0.00 S ATOM 0 H CYS A 37 -6.893 1.758 2.361 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.821 0.103 1.249 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.704 0.723 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.789 0.176 -0.629 1.00 0.00 H new ATOM 528 N GLU A 38 -5.072 3.091 0.201 1.00 0.00 N ATOM 529 CA GLU A 38 -4.556 4.082 -0.737 1.00 0.00 C ATOM 530 C GLU A 38 -3.036 4.180 -0.650 1.00 0.00 C ATOM 531 O GLU A 38 -2.484 4.511 0.399 1.00 0.00 O ATOM 532 CB GLU A 38 -5.183 5.450 -0.461 1.00 0.00 C ATOM 533 CG GLU A 38 -6.701 5.448 -0.530 1.00 0.00 C ATOM 534 CD GLU A 38 -7.266 6.780 -0.985 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.708 6.871 -2.149 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.265 7.731 -0.176 1.00 0.00 O ATOM 0 H GLU A 38 -5.484 3.485 1.047 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.822 3.763 -1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.873 5.790 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.796 6.170 -1.182 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.029 4.666 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.105 5.202 0.452 1.00 0.00 H new ATOM 543 N CYS A 39 -2.365 3.894 -1.762 1.00 0.00 N ATOM 544 CA CYS A 39 -0.909 3.954 -1.817 1.00 0.00 C ATOM 545 C CYS A 39 -0.441 5.372 -2.144 1.00 0.00 C ATOM 546 O CYS A 39 -0.685 5.874 -3.240 1.00 0.00 O ATOM 547 CB CYS A 39 -0.379 2.969 -2.862 1.00 0.00 C ATOM 548 SG CYS A 39 1.437 2.939 -3.020 1.00 0.00 S ATOM 0 H CYS A 39 -2.808 3.618 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.515 3.677 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.725 1.967 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.811 3.219 -3.831 1.00 0.00 H new ATOM 553 N PRO A 40 0.238 6.043 -1.192 1.00 0.00 N ATOM 554 CA PRO A 40 0.732 7.409 -1.387 1.00 0.00 C ATOM 555 C PRO A 40 1.385 7.609 -2.751 1.00 0.00 C ATOM 556 O PRO A 40 1.727 6.644 -3.434 1.00 0.00 O ATOM 557 CB PRO A 40 1.762 7.564 -0.271 1.00 0.00 C ATOM 558 CG PRO A 40 1.260 6.686 0.823 1.00 0.00 C ATOM 559 CD PRO A 40 0.574 5.525 0.150 1.00 0.00 C ATOM 0 HA PRO A 40 -0.072 8.144 -1.355 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.755 7.258 -0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.840 8.601 0.056 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.080 6.341 1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.568 7.226 1.469 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.227 4.654 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.318 5.217 0.695 1.00 0.00 H new ATOM 567 N SER A 41 1.552 8.868 -3.141 1.00 0.00 N ATOM 568 CA SER A 41 2.162 9.197 -4.424 1.00 0.00 C ATOM 569 C SER A 41 3.621 9.605 -4.247 1.00 0.00 C ATOM 570 O SER A 41 4.152 10.397 -5.025 1.00 0.00 O ATOM 571 CB SER A 41 1.385 10.323 -5.108 1.00 0.00 C ATOM 572 OG SER A 41 0.370 9.804 -5.950 1.00 0.00 O ATOM 0 H SER A 41 1.273 9.678 -2.587 1.00 0.00 H new ATOM 0 HA SER A 41 2.127 8.307 -5.052 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.940 10.972 -4.354 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.069 10.937 -5.694 1.00 0.00 H new ATOM 0 HG SER A 41 -0.113 10.544 -6.374 1.00 0.00 H new ATOM 578 N TYR A 42 4.265 9.060 -3.219 1.00 0.00 N ATOM 579 CA TYR A 42 5.663 9.369 -2.944 1.00 0.00 C ATOM 580 C TYR A 42 6.456 8.096 -2.657 1.00 0.00 C ATOM 581 O TYR A 42 5.927 7.139 -2.091 1.00 0.00 O ATOM 582 CB TYR A 42 5.771 10.333 -1.760 1.00 0.00 C ATOM 583 CG TYR A 42 5.355 9.725 -0.439 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.190 8.842 0.234 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.128 10.034 0.135 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.815 8.284 1.441 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.746 9.480 1.342 1.00 0.00 C ATOM 588 CZ TYR A 42 4.592 8.606 1.991 1.00 0.00 C ATOM 589 OH TYR A 42 4.215 8.053 3.193 1.00 0.00 O ATOM 0 H TYR A 42 3.841 8.403 -2.564 1.00 0.00 H new ATOM 0 HA TYR A 42 6.086 9.845 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.800 10.682 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.152 11.208 -1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.149 8.587 -0.194 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.462 10.718 -0.370 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.476 7.599 1.951 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.789 9.731 1.775 1.00 0.00 H new ATOM 0 HH TYR A 42 3.327 8.384 3.441 1.00 0.00 H new ATOM 599 N PRO A 43 7.743 8.066 -3.047 1.00 0.00 N ATOM 600 CA PRO A 43 8.607 6.903 -2.828 1.00 0.00 C ATOM 601 C PRO A 43 9.025 6.757 -1.369 1.00 0.00 C ATOM 602 O PRO A 43 9.174 7.748 -0.654 1.00 0.00 O ATOM 603 CB PRO A 43 9.822 7.200 -3.706 1.00 0.00 C ATOM 604 CG PRO A 43 9.883 8.687 -3.768 1.00 0.00 C ATOM 605 CD PRO A 43 8.456 9.164 -3.729 1.00 0.00 C ATOM 0 HA PRO A 43 8.104 5.967 -3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.733 6.783 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.710 6.766 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.452 9.089 -2.930 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.380 9.019 -4.679 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.362 10.103 -3.184 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.063 9.336 -4.731 1.00 0.00 H new