USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=16 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 -79:sc= 0.939 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -2.88! C(o=-1.9!,f=-13!) USER MOD Set 2.1: A 21 THR OG1 : rot -75:sc= 0.498 USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -23:sc= 0.617 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= -0.259 (180deg=-1.61!) USER MOD Single : A 20 THR OG1 : rot 91:sc= -0.506 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0436) USER MOD Single : A 25 THR OG1 : rot 37:sc= -0.993! USER MOD Single : A 26 SER OG : rot -59:sc= 0.281 USER MOD Single : A 29 SER OG : rot 39:sc= 0.0811 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.127 USER MOD Single : A 41 SER OG : rot -56:sc= 0.00536 USER MOD Single : A 42 TYR OH : rot 180:sc= -0.121 USER MOD ----------------------------------------------------------------- ATOM 66 N THR A 6 -10.166 -1.545 -1.667 1.00 0.00 N ATOM 67 CA THR A 6 -9.559 -1.835 -2.962 1.00 0.00 C ATOM 68 C THR A 6 -8.571 -0.743 -3.361 1.00 0.00 C ATOM 69 O THR A 6 -8.936 0.425 -3.488 1.00 0.00 O ATOM 70 CB THR A 6 -10.639 -1.983 -4.034 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.786 -1.221 -3.699 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.083 -3.415 -4.238 1.00 0.00 C ATOM 0 HA THR A 6 -9.013 -2.775 -2.875 1.00 0.00 H new ATOM 0 HB THR A 6 -10.183 -1.624 -4.957 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.808 -1.072 -2.731 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.850 -3.451 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.230 -4.020 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.489 -3.806 -3.305 1.00 0.00 H new ATOM 80 N GLY A 7 -7.316 -1.136 -3.558 1.00 0.00 N ATOM 81 CA GLY A 7 -6.289 -0.184 -3.941 1.00 0.00 C ATOM 82 C GLY A 7 -4.930 -0.838 -4.116 1.00 0.00 C ATOM 83 O GLY A 7 -4.739 -1.988 -3.720 1.00 0.00 O ATOM 0 H GLY A 7 -6.992 -2.098 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.578 0.303 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.219 0.596 -3.183 1.00 0.00 H new ATOM 87 N PRO A 8 -3.959 -0.126 -4.712 1.00 0.00 N ATOM 88 CA PRO A 8 -2.611 -0.659 -4.935 1.00 0.00 C ATOM 89 C PRO A 8 -1.935 -1.102 -3.638 1.00 0.00 C ATOM 90 O PRO A 8 -1.042 -1.950 -3.654 1.00 0.00 O ATOM 91 CB PRO A 8 -1.847 0.512 -5.572 1.00 0.00 C ATOM 92 CG PRO A 8 -2.676 1.723 -5.302 1.00 0.00 C ATOM 93 CD PRO A 8 -4.097 1.248 -5.219 1.00 0.00 C ATOM 0 HA PRO A 8 -2.633 -1.551 -5.561 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.852 0.613 -5.139 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.714 0.358 -6.643 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.371 2.204 -4.372 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.558 2.460 -6.096 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.691 1.868 -4.547 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.588 1.272 -6.192 1.00 0.00 H new ATOM 101 N CYS A 9 -2.367 -0.531 -2.517 1.00 0.00 N ATOM 102 CA CYS A 9 -1.801 -0.878 -1.215 1.00 0.00 C ATOM 103 C CYS A 9 -2.396 -2.185 -0.697 1.00 0.00 C ATOM 104 O CYS A 9 -1.761 -2.905 0.074 1.00 0.00 O ATOM 105 CB CYS A 9 -2.047 0.248 -0.207 1.00 0.00 C ATOM 106 SG CYS A 9 -0.532 0.904 0.566 1.00 0.00 S ATOM 0 H CYS A 9 -3.105 0.172 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.726 -1.012 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.567 1.063 -0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.711 -0.119 0.576 1.00 0.00 H new ATOM 111 N CYS A 10 -3.618 -2.484 -1.126 1.00 0.00 N ATOM 112 CA CYS A 10 -4.299 -3.703 -0.708 1.00 0.00 C ATOM 113 C CYS A 10 -3.578 -4.939 -1.236 1.00 0.00 C ATOM 114 O CYS A 10 -3.137 -4.969 -2.385 1.00 0.00 O ATOM 115 CB CYS A 10 -5.747 -3.694 -1.204 1.00 0.00 C ATOM 116 SG CYS A 10 -6.986 -3.940 0.109 1.00 0.00 S ATOM 0 H CYS A 10 -4.157 -1.898 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.292 -3.739 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.944 -2.744 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.868 -4.476 -1.953 1.00 0.00 H new ATOM 121 N ARG A 11 -3.467 -5.960 -0.393 1.00 0.00 N ATOM 122 CA ARG A 11 -2.807 -7.201 -0.780 1.00 0.00 C ATOM 123 C ARG A 11 -3.795 -8.146 -1.453 1.00 0.00 C ATOM 124 O ARG A 11 -3.435 -8.898 -2.359 1.00 0.00 O ATOM 125 CB ARG A 11 -2.185 -7.880 0.442 1.00 0.00 C ATOM 126 CG ARG A 11 -3.130 -7.986 1.628 1.00 0.00 C ATOM 127 CD ARG A 11 -2.818 -9.204 2.482 1.00 0.00 C ATOM 128 NE ARG A 11 -3.855 -9.452 3.481 1.00 0.00 N ATOM 129 CZ ARG A 11 -3.752 -10.364 4.445 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.662 -11.115 4.545 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.742 -10.525 5.312 1.00 0.00 N ATOM 0 H ARG A 11 -3.825 -5.952 0.562 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.016 -6.959 -1.489 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.854 -8.880 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.298 -7.323 0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.054 -7.085 2.236 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.158 -8.044 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.715 -10.080 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.860 -9.061 2.982 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.708 -8.894 3.437 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.897 -10.995 3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.589 -11.812 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.582 -9.950 5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.664 -11.224 6.051 1.00 0.00 H new ATOM 145 N GLN A 12 -5.044 -8.096 -1.002 1.00 0.00 N ATOM 146 CA GLN A 12 -6.099 -8.944 -1.557 1.00 0.00 C ATOM 147 C GLN A 12 -7.408 -8.818 -0.770 1.00 0.00 C ATOM 148 O GLN A 12 -8.376 -9.523 -1.057 1.00 0.00 O ATOM 149 CB GLN A 12 -5.649 -10.409 -1.576 1.00 0.00 C ATOM 150 CG GLN A 12 -5.218 -10.895 -2.950 1.00 0.00 C ATOM 151 CD GLN A 12 -6.294 -11.707 -3.644 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.048 -11.187 -4.467 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.370 -12.992 -3.316 1.00 0.00 N ATOM 0 H GLN A 12 -5.353 -7.477 -0.253 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.285 -8.604 -2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.821 -10.535 -0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.465 -11.036 -1.218 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.958 -10.037 -3.570 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.317 -11.501 -2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.725 -13.382 -2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.073 -13.589 -3.751 1.00 0.00 H new ATOM 162 N CYS A 13 -7.443 -7.921 0.217 1.00 0.00 N ATOM 163 CA CYS A 13 -8.639 -7.720 1.027 1.00 0.00 C ATOM 164 C CYS A 13 -8.372 -6.726 2.155 1.00 0.00 C ATOM 165 O CYS A 13 -9.252 -5.952 2.532 1.00 0.00 O ATOM 166 CB CYS A 13 -9.127 -9.049 1.613 1.00 0.00 C ATOM 167 SG CYS A 13 -10.918 -9.326 1.428 1.00 0.00 S ATOM 0 H CYS A 13 -6.656 -7.324 0.472 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.415 -7.314 0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.591 -9.866 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.872 -9.083 2.672 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.236 -10.473 1.950 1.00 0.00 H new ATOM 172 N LYS A 14 -7.155 -6.752 2.692 1.00 0.00 N ATOM 173 CA LYS A 14 -6.782 -5.853 3.777 1.00 0.00 C ATOM 174 C LYS A 14 -5.513 -5.083 3.433 1.00 0.00 C ATOM 175 O LYS A 14 -4.619 -5.604 2.766 1.00 0.00 O ATOM 176 CB LYS A 14 -6.580 -6.640 5.073 1.00 0.00 C ATOM 177 CG LYS A 14 -6.968 -5.865 6.322 1.00 0.00 C ATOM 178 CD LYS A 14 -7.506 -6.787 7.404 1.00 0.00 C ATOM 179 CE LYS A 14 -7.512 -6.106 8.763 1.00 0.00 C ATOM 180 NZ LYS A 14 -7.788 -7.068 9.866 1.00 0.00 N ATOM 0 H LYS A 14 -6.413 -7.385 2.393 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.592 -5.138 3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.168 -7.557 5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.534 -6.936 5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.100 -5.325 6.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.722 -5.120 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.518 -7.099 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.897 -7.690 7.451 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.548 -5.626 8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.266 -5.319 8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.783 -6.564 10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.719 -7.508 9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.055 -7.805 9.875 1.00 0.00 H new ATOM 194 N LEU A 15 -5.441 -3.839 3.893 1.00 0.00 N ATOM 195 CA LEU A 15 -4.281 -2.992 3.636 1.00 0.00 C ATOM 196 C LEU A 15 -2.996 -3.675 4.089 1.00 0.00 C ATOM 197 O LEU A 15 -2.886 -4.117 5.233 1.00 0.00 O ATOM 198 CB LEU A 15 -4.436 -1.646 4.348 1.00 0.00 C ATOM 199 CG LEU A 15 -5.098 -1.711 5.727 1.00 0.00 C ATOM 200 CD1 LEU A 15 -4.382 -0.796 6.708 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.571 -1.341 5.628 1.00 0.00 C ATOM 0 H LEU A 15 -6.173 -3.394 4.447 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.220 -2.821 2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.450 -1.195 4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.022 -0.982 3.712 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.024 -2.734 6.097 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.867 -0.856 7.682 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.341 -1.106 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.424 0.231 6.345 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.026 -1.392 6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.666 -0.328 5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.077 -2.037 4.959 1.00 0.00 H new ATOM 213 N LYS A 16 -2.027 -3.758 3.183 1.00 0.00 N ATOM 214 CA LYS A 16 -0.748 -4.388 3.487 1.00 0.00 C ATOM 215 C LYS A 16 -0.125 -3.779 4.742 1.00 0.00 C ATOM 216 O LYS A 16 -0.517 -2.695 5.176 1.00 0.00 O ATOM 217 CB LYS A 16 0.211 -4.237 2.305 1.00 0.00 C ATOM 218 CG LYS A 16 0.134 -5.381 1.308 1.00 0.00 C ATOM 219 CD LYS A 16 1.185 -5.243 0.219 1.00 0.00 C ATOM 220 CE LYS A 16 0.672 -5.750 -1.119 1.00 0.00 C ATOM 221 NZ LYS A 16 1.561 -5.348 -2.244 1.00 0.00 N ATOM 0 H LYS A 16 -2.104 -3.397 2.232 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.927 -5.448 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.006 -3.302 1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.231 -4.163 2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.271 -6.329 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.858 -5.405 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.478 -4.197 0.125 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.078 -5.800 0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.593 -6.837 -1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.332 -5.362 -1.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.540 -6.081 -2.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.231 -4.446 -2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.534 -5.236 -1.895 1.00 0.00 H new ATOM 235 N PRO A 17 0.858 -4.469 5.344 1.00 0.00 N ATOM 236 CA PRO A 17 1.533 -3.987 6.554 1.00 0.00 C ATOM 237 C PRO A 17 2.370 -2.739 6.293 1.00 0.00 C ATOM 238 O PRO A 17 3.118 -2.675 5.317 1.00 0.00 O ATOM 239 CB PRO A 17 2.434 -5.158 6.955 1.00 0.00 C ATOM 240 CG PRO A 17 2.653 -5.921 5.694 1.00 0.00 C ATOM 241 CD PRO A 17 1.389 -5.769 4.895 1.00 0.00 C ATOM 0 HA PRO A 17 0.820 -3.697 7.326 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.377 -4.806 7.373 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.960 -5.779 7.715 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.511 -5.531 5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.859 -6.971 5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.588 -5.774 3.823 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.688 -6.580 5.093 1.00 0.00 H new ATOM 249 N ALA A 18 2.240 -1.748 7.172 1.00 0.00 N ATOM 250 CA ALA A 18 2.985 -0.501 7.038 1.00 0.00 C ATOM 251 C ALA A 18 4.478 -0.767 6.870 1.00 0.00 C ATOM 252 O ALA A 18 5.038 -1.652 7.518 1.00 0.00 O ATOM 253 CB ALA A 18 2.739 0.392 8.244 1.00 0.00 C ATOM 0 H ALA A 18 1.625 -1.786 7.985 1.00 0.00 H new ATOM 0 HA ALA A 18 2.631 0.010 6.142 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.301 1.319 8.131 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.675 0.619 8.318 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.064 -0.121 9.149 1.00 0.00 H new ATOM 259 N GLY A 19 5.117 0.001 5.993 1.00 0.00 N ATOM 260 CA GLY A 19 6.537 -0.173 5.753 1.00 0.00 C ATOM 261 C GLY A 19 6.822 -1.288 4.765 1.00 0.00 C ATOM 262 O GLY A 19 7.924 -1.835 4.736 1.00 0.00 O ATOM 0 H GLY A 19 4.677 0.740 5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.956 0.760 5.376 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.039 -0.389 6.696 1.00 0.00 H new ATOM 266 N THR A 20 5.823 -1.625 3.954 1.00 0.00 N ATOM 267 CA THR A 20 5.967 -2.681 2.960 1.00 0.00 C ATOM 268 C THR A 20 5.612 -2.165 1.570 1.00 0.00 C ATOM 269 O THR A 20 4.512 -1.658 1.349 1.00 0.00 O ATOM 270 CB THR A 20 5.075 -3.871 3.321 1.00 0.00 C ATOM 271 OG1 THR A 20 5.423 -4.389 4.593 1.00 0.00 O ATOM 272 CG2 THR A 20 5.156 -5.009 2.326 1.00 0.00 C ATOM 0 H THR A 20 4.905 -1.181 3.967 1.00 0.00 H new ATOM 0 HA THR A 20 7.007 -3.006 2.953 1.00 0.00 H new ATOM 0 HB THR A 20 4.058 -3.479 3.316 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.891 -3.943 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.499 -5.818 2.644 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.846 -4.655 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.182 -5.374 2.274 1.00 0.00 H new ATOM 280 N THR A 21 6.548 -2.296 0.635 1.00 0.00 N ATOM 281 CA THR A 21 6.330 -1.840 -0.734 1.00 0.00 C ATOM 282 C THR A 21 5.063 -2.459 -1.316 1.00 0.00 C ATOM 283 O THR A 21 4.882 -3.676 -1.284 1.00 0.00 O ATOM 284 CB THR A 21 7.536 -2.184 -1.612 1.00 0.00 C ATOM 285 OG1 THR A 21 8.495 -2.931 -0.884 1.00 0.00 O ATOM 286 CG2 THR A 21 8.231 -0.961 -2.167 1.00 0.00 C ATOM 0 H THR A 21 7.464 -2.714 0.800 1.00 0.00 H new ATOM 0 HA THR A 21 6.208 -0.757 -0.715 1.00 0.00 H new ATOM 0 HB THR A 21 7.135 -2.767 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.980 -2.335 -0.276 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.077 -1.270 -2.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.531 -0.390 -2.776 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.587 -0.340 -1.345 1.00 0.00 H new ATOM 294 N CYS A 22 4.187 -1.610 -1.841 1.00 0.00 N ATOM 295 CA CYS A 22 2.932 -2.070 -2.423 1.00 0.00 C ATOM 296 C CYS A 22 2.884 -1.787 -3.919 1.00 0.00 C ATOM 297 O CYS A 22 2.447 -2.626 -4.706 1.00 0.00 O ATOM 298 CB CYS A 22 1.752 -1.387 -1.733 1.00 0.00 C ATOM 299 SG CYS A 22 1.864 0.432 -1.701 1.00 0.00 S ATOM 0 H CYS A 22 4.323 -0.600 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 22 2.867 -3.148 -2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.831 -1.675 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.681 -1.755 -0.709 1.00 0.00 H new ATOM 304 N TRP A 23 3.325 -0.596 -4.304 1.00 0.00 N ATOM 305 CA TRP A 23 3.322 -0.198 -5.705 1.00 0.00 C ATOM 306 C TRP A 23 4.554 -0.719 -6.432 1.00 0.00 C ATOM 307 O TRP A 23 4.461 -1.624 -7.262 1.00 0.00 O ATOM 308 CB TRP A 23 3.248 1.326 -5.822 1.00 0.00 C ATOM 309 CG TRP A 23 2.410 1.793 -6.973 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.851 1.020 -7.949 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.039 3.143 -7.268 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.156 1.808 -8.833 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.255 3.114 -8.436 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.292 4.374 -6.658 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.724 4.267 -9.005 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.765 5.519 -7.224 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.988 5.458 -8.387 1.00 0.00 C ATOM 0 H TRP A 23 3.689 0.111 -3.665 1.00 0.00 H new ATOM 0 HA TRP A 23 2.442 -0.637 -6.175 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.842 1.735 -4.897 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.257 1.724 -5.931 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.942 -0.054 -8.016 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.648 1.474 -9.652 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.889 4.430 -5.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.125 4.223 -9.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.956 6.476 -6.762 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.589 6.370 -8.805 1.00 0.00 H new ATOM 328 N LYS A 24 5.704 -0.138 -6.122 1.00 0.00 N ATOM 329 CA LYS A 24 6.957 -0.538 -6.752 1.00 0.00 C ATOM 330 C LYS A 24 6.851 -0.446 -8.271 1.00 0.00 C ATOM 331 O LYS A 24 7.500 -1.198 -8.998 1.00 0.00 O ATOM 332 CB LYS A 24 7.327 -1.963 -6.337 1.00 0.00 C ATOM 333 CG LYS A 24 8.687 -2.411 -6.845 1.00 0.00 C ATOM 334 CD LYS A 24 9.355 -3.372 -5.876 1.00 0.00 C ATOM 335 CE LYS A 24 10.862 -3.406 -6.073 1.00 0.00 C ATOM 336 NZ LYS A 24 11.233 -3.828 -7.452 1.00 0.00 N ATOM 0 H LYS A 24 5.797 0.613 -5.438 1.00 0.00 H new ATOM 0 HA LYS A 24 7.740 0.143 -6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.315 -2.030 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.566 -2.650 -6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.573 -2.893 -7.816 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.326 -1.540 -6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.128 -3.074 -4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.946 -4.373 -6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.277 -2.418 -5.872 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.307 -4.091 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.267 -3.920 -7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.789 -4.744 -7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.903 -3.115 -8.134 1.00 0.00 H new ATOM 350 N THR A 25 6.024 0.485 -8.742 1.00 0.00 N ATOM 351 CA THR A 25 5.821 0.687 -10.174 1.00 0.00 C ATOM 352 C THR A 25 7.156 0.812 -10.904 1.00 0.00 C ATOM 353 O THR A 25 8.191 1.058 -10.284 1.00 0.00 O ATOM 354 CB THR A 25 4.973 1.940 -10.408 1.00 0.00 C ATOM 355 OG1 THR A 25 3.720 1.824 -9.758 1.00 0.00 O ATOM 356 CG2 THR A 25 4.704 2.225 -11.869 1.00 0.00 C ATOM 0 H THR A 25 5.482 1.114 -8.149 1.00 0.00 H new ATOM 0 HA THR A 25 5.297 -0.182 -10.573 1.00 0.00 H new ATOM 0 HB THR A 25 5.560 2.762 -9.999 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.836 1.354 -8.906 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.098 3.127 -11.958 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.650 2.370 -12.392 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.170 1.384 -12.312 1.00 0.00 H new ATOM 364 N SER A 26 7.127 0.644 -12.223 1.00 0.00 N ATOM 365 CA SER A 26 8.338 0.741 -13.034 1.00 0.00 C ATOM 366 C SER A 26 8.695 2.201 -13.305 1.00 0.00 C ATOM 367 O SER A 26 8.874 2.604 -14.454 1.00 0.00 O ATOM 368 CB SER A 26 8.153 -0.008 -14.355 1.00 0.00 C ATOM 369 OG SER A 26 9.365 -0.061 -15.087 1.00 0.00 O ATOM 0 H SER A 26 6.280 0.440 -12.753 1.00 0.00 H new ATOM 0 HA SER A 26 9.157 0.284 -12.479 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.800 -1.020 -14.156 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.386 0.485 -14.952 1.00 0.00 H new ATOM 0 HG SER A 26 9.676 0.850 -15.272 1.00 0.00 H new ATOM 375 N VAL A 27 8.796 2.984 -12.233 1.00 0.00 N ATOM 376 CA VAL A 27 9.130 4.402 -12.327 1.00 0.00 C ATOM 377 C VAL A 27 8.907 5.086 -10.983 1.00 0.00 C ATOM 378 O VAL A 27 9.617 6.027 -10.626 1.00 0.00 O ATOM 379 CB VAL A 27 8.284 5.127 -13.398 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.800 4.989 -13.094 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.680 6.594 -13.490 1.00 0.00 C ATOM 0 H VAL A 27 8.649 2.654 -11.279 1.00 0.00 H new ATOM 0 HA VAL A 27 10.180 4.463 -12.615 1.00 0.00 H new ATOM 0 HB VAL A 27 8.479 4.659 -14.363 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.222 5.506 -13.860 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.527 3.934 -13.084 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.586 5.428 -12.120 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.073 7.088 -14.249 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.517 7.076 -12.526 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.733 6.670 -13.761 1.00 0.00 H new ATOM 391 N SER A 28 7.909 4.609 -10.247 1.00 0.00 N ATOM 392 CA SER A 28 7.578 5.172 -8.947 1.00 0.00 C ATOM 393 C SER A 28 7.283 4.072 -7.930 1.00 0.00 C ATOM 394 O SER A 28 6.204 3.479 -7.938 1.00 0.00 O ATOM 395 CB SER A 28 6.369 6.100 -9.074 1.00 0.00 C ATOM 396 OG SER A 28 6.412 7.130 -8.102 1.00 0.00 O ATOM 0 H SER A 28 7.314 3.831 -10.532 1.00 0.00 H new ATOM 0 HA SER A 28 8.438 5.741 -8.594 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.346 6.538 -10.072 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.451 5.524 -8.958 1.00 0.00 H new ATOM 0 HG SER A 28 6.116 6.776 -7.237 1.00 0.00 H new ATOM 402 N SER A 29 8.245 3.810 -7.051 1.00 0.00 N ATOM 403 CA SER A 29 8.084 2.787 -6.022 1.00 0.00 C ATOM 404 C SER A 29 7.698 3.423 -4.691 1.00 0.00 C ATOM 405 O SER A 29 8.420 4.269 -4.165 1.00 0.00 O ATOM 406 CB SER A 29 9.376 1.983 -5.864 1.00 0.00 C ATOM 407 OG SER A 29 10.501 2.839 -5.762 1.00 0.00 O ATOM 0 H SER A 29 9.144 4.291 -7.030 1.00 0.00 H new ATOM 0 HA SER A 29 7.285 2.113 -6.331 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.311 1.356 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.499 1.316 -6.717 1.00 0.00 H new ATOM 0 HG SER A 29 10.269 3.620 -5.218 1.00 0.00 H new ATOM 413 N HIS A 30 6.549 3.019 -4.158 1.00 0.00 N ATOM 414 CA HIS A 30 6.061 3.561 -2.895 1.00 0.00 C ATOM 415 C HIS A 30 5.935 2.469 -1.837 1.00 0.00 C ATOM 416 O HIS A 30 6.346 1.329 -2.052 1.00 0.00 O ATOM 417 CB HIS A 30 4.708 4.244 -3.102 1.00 0.00 C ATOM 418 CG HIS A 30 4.696 5.220 -4.239 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.096 6.460 -4.161 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.212 5.133 -5.488 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.243 7.090 -5.314 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.917 6.308 -6.133 1.00 0.00 N ATOM 0 H HIS A 30 5.939 2.319 -4.581 1.00 0.00 H new ATOM 0 HA HIS A 30 6.785 4.295 -2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.949 3.482 -3.280 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.429 4.763 -2.185 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.615 6.832 -3.342 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.755 4.295 -5.900 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.873 8.078 -5.545 1.00 0.00 H new ATOM 431 N TYR A 31 5.362 2.831 -0.694 1.00 0.00 N ATOM 432 CA TYR A 31 5.177 1.889 0.404 1.00 0.00 C ATOM 433 C TYR A 31 3.806 2.068 1.047 1.00 0.00 C ATOM 434 O TYR A 31 3.122 3.063 0.807 1.00 0.00 O ATOM 435 CB TYR A 31 6.269 2.084 1.457 1.00 0.00 C ATOM 436 CG TYR A 31 7.541 1.322 1.165 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.495 1.834 0.296 1.00 0.00 C ATOM 438 CD2 TYR A 31 7.788 0.092 1.761 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.660 1.141 0.028 1.00 0.00 C ATOM 440 CE2 TYR A 31 8.950 -0.607 1.499 1.00 0.00 C ATOM 441 CZ TYR A 31 9.883 -0.079 0.632 1.00 0.00 C ATOM 442 OH TYR A 31 11.042 -0.772 0.368 1.00 0.00 O ATOM 0 H TYR A 31 5.017 3.772 -0.504 1.00 0.00 H new ATOM 0 HA TYR A 31 5.243 0.879 -0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.502 3.146 1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.884 1.772 2.428 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.324 2.789 -0.178 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.059 -0.325 2.441 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.392 1.552 -0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.127 -1.562 1.971 1.00 0.00 H new ATOM 0 HH TYR A 31 11.044 -1.611 0.874 1.00 0.00 H new ATOM 452 N CYS A 32 3.414 1.101 1.871 1.00 0.00 N ATOM 453 CA CYS A 32 2.128 1.158 2.554 1.00 0.00 C ATOM 454 C CYS A 32 2.305 1.661 3.983 1.00 0.00 C ATOM 455 O CYS A 32 3.342 1.433 4.606 1.00 0.00 O ATOM 456 CB CYS A 32 1.464 -0.222 2.560 1.00 0.00 C ATOM 457 SG CYS A 32 -0.335 -0.186 2.268 1.00 0.00 S ATOM 0 H CYS A 32 3.968 0.271 2.081 1.00 0.00 H new ATOM 0 HA CYS A 32 1.484 1.854 2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.933 -0.842 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.656 -0.701 3.520 1.00 0.00 H new ATOM 462 N THR A 33 1.291 2.349 4.495 1.00 0.00 N ATOM 463 CA THR A 33 1.341 2.886 5.851 1.00 0.00 C ATOM 464 C THR A 33 0.414 2.111 6.782 1.00 0.00 C ATOM 465 O THR A 33 0.006 2.617 7.827 1.00 0.00 O ATOM 466 CB THR A 33 0.957 4.366 5.849 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.441 4.522 5.683 1.00 0.00 O ATOM 468 CG2 THR A 33 1.641 5.161 4.757 1.00 0.00 C ATOM 0 H THR A 33 0.426 2.548 3.993 1.00 0.00 H new ATOM 0 HA THR A 33 2.362 2.781 6.217 1.00 0.00 H new ATOM 0 HB THR A 33 1.285 4.750 6.815 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.666 5.476 5.686 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.324 6.203 4.812 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.722 5.103 4.887 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.370 4.751 3.784 1.00 0.00 H new ATOM 476 N GLY A 34 0.085 0.879 6.398 1.00 0.00 N ATOM 477 CA GLY A 34 -0.791 0.055 7.213 1.00 0.00 C ATOM 478 C GLY A 34 -2.038 0.794 7.666 1.00 0.00 C ATOM 479 O GLY A 34 -2.580 0.512 8.735 1.00 0.00 O ATOM 0 H GLY A 34 0.410 0.438 5.538 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.083 -0.828 6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.243 -0.295 8.088 1.00 0.00 H new ATOM 483 N ARG A 35 -2.493 1.741 6.852 1.00 0.00 N ATOM 484 CA ARG A 35 -3.682 2.522 7.175 1.00 0.00 C ATOM 485 C ARG A 35 -4.801 2.252 6.177 1.00 0.00 C ATOM 486 O ARG A 35 -5.900 1.843 6.553 1.00 0.00 O ATOM 487 CB ARG A 35 -3.348 4.015 7.194 1.00 0.00 C ATOM 488 CG ARG A 35 -4.267 4.833 8.086 1.00 0.00 C ATOM 489 CD ARG A 35 -4.134 4.427 9.545 1.00 0.00 C ATOM 490 NE ARG A 35 -4.312 5.562 10.447 1.00 0.00 N ATOM 491 CZ ARG A 35 -4.568 5.441 11.748 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.676 4.240 12.302 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.715 6.525 12.498 1.00 0.00 N ATOM 0 H ARG A 35 -2.056 1.986 5.963 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.024 2.220 8.165 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.319 4.144 7.531 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.402 4.404 6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.032 5.892 7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.300 4.702 7.764 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.873 3.660 9.777 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.152 3.983 9.710 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.236 6.502 10.058 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.563 3.403 11.731 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.872 4.154 13.299 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.632 7.451 12.078 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.911 6.433 13.495 1.00 0.00 H new ATOM 507 N SER A 36 -4.512 2.486 4.905 1.00 0.00 N ATOM 508 CA SER A 36 -5.488 2.271 3.842 1.00 0.00 C ATOM 509 C SER A 36 -4.947 1.304 2.795 1.00 0.00 C ATOM 510 O SER A 36 -3.779 0.917 2.839 1.00 0.00 O ATOM 511 CB SER A 36 -5.856 3.602 3.183 1.00 0.00 C ATOM 512 OG SER A 36 -4.876 3.990 2.236 1.00 0.00 O ATOM 0 H SER A 36 -3.606 2.826 4.581 1.00 0.00 H new ATOM 0 HA SER A 36 -6.382 1.834 4.286 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.825 3.513 2.692 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.955 4.374 3.946 1.00 0.00 H new ATOM 0 HG SER A 36 -5.135 4.842 1.828 1.00 0.00 H new ATOM 518 N CYS A 37 -5.802 0.919 1.853 1.00 0.00 N ATOM 519 CA CYS A 37 -5.405 -0.001 0.794 1.00 0.00 C ATOM 520 C CYS A 37 -4.967 0.756 -0.457 1.00 0.00 C ATOM 521 O CYS A 37 -4.792 0.163 -1.521 1.00 0.00 O ATOM 522 CB CYS A 37 -6.556 -0.950 0.456 1.00 0.00 C ATOM 523 SG CYS A 37 -6.575 -2.475 1.453 1.00 0.00 S ATOM 0 H CYS A 37 -6.772 1.229 1.802 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.557 -0.583 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.500 -0.424 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.495 -1.218 -0.599 1.00 0.00 H new ATOM 528 N GLU A 38 -4.787 2.068 -0.322 1.00 0.00 N ATOM 529 CA GLU A 38 -4.365 2.901 -1.443 1.00 0.00 C ATOM 530 C GLU A 38 -2.999 3.527 -1.172 1.00 0.00 C ATOM 531 O GLU A 38 -2.877 4.451 -0.368 1.00 0.00 O ATOM 532 CB GLU A 38 -5.398 3.998 -1.708 1.00 0.00 C ATOM 533 CG GLU A 38 -6.829 3.489 -1.748 1.00 0.00 C ATOM 534 CD GLU A 38 -7.450 3.386 -0.368 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.960 4.411 0.131 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.427 2.281 0.213 1.00 0.00 O ATOM 0 H GLU A 38 -4.927 2.576 0.552 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.285 2.266 -2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.314 4.760 -0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.167 4.482 -2.657 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.431 4.157 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.849 2.509 -2.226 1.00 0.00 H new ATOM 543 N CYS A 39 -1.974 3.016 -1.849 1.00 0.00 N ATOM 544 CA CYS A 39 -0.613 3.522 -1.684 1.00 0.00 C ATOM 545 C CYS A 39 -0.565 5.040 -1.853 1.00 0.00 C ATOM 546 O CYS A 39 -1.308 5.607 -2.653 1.00 0.00 O ATOM 547 CB CYS A 39 0.328 2.859 -2.694 1.00 0.00 C ATOM 548 SG CYS A 39 0.223 1.040 -2.730 1.00 0.00 S ATOM 0 H CYS A 39 -2.060 2.251 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.286 3.277 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.105 3.244 -3.689 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.353 3.148 -2.463 1.00 0.00 H new ATOM 553 N PRO A 40 0.316 5.720 -1.097 1.00 0.00 N ATOM 554 CA PRO A 40 0.458 7.176 -1.169 1.00 0.00 C ATOM 555 C PRO A 40 1.178 7.626 -2.435 1.00 0.00 C ATOM 556 O PRO A 40 1.593 6.803 -3.251 1.00 0.00 O ATOM 557 CB PRO A 40 1.293 7.507 0.067 1.00 0.00 C ATOM 558 CG PRO A 40 2.102 6.281 0.312 1.00 0.00 C ATOM 559 CD PRO A 40 1.243 5.122 -0.116 1.00 0.00 C ATOM 0 HA PRO A 40 -0.508 7.681 -1.198 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.930 8.375 -0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.659 7.742 0.922 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.032 6.308 -0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.374 6.197 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.838 4.325 -0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.708 4.687 0.728 1.00 0.00 H new ATOM 567 N SER A 41 1.323 8.937 -2.592 1.00 0.00 N ATOM 568 CA SER A 41 1.994 9.498 -3.759 1.00 0.00 C ATOM 569 C SER A 41 3.450 9.830 -3.446 1.00 0.00 C ATOM 570 O SER A 41 4.033 10.732 -4.047 1.00 0.00 O ATOM 571 CB SER A 41 1.264 10.753 -4.239 1.00 0.00 C ATOM 572 OG SER A 41 1.496 10.983 -5.618 1.00 0.00 O ATOM 0 H SER A 41 0.985 9.631 -1.926 1.00 0.00 H new ATOM 0 HA SER A 41 1.975 8.749 -4.551 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.194 10.646 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.599 11.615 -3.662 1.00 0.00 H new ATOM 0 HG SER A 41 2.461 11.032 -5.784 1.00 0.00 H new ATOM 578 N TYR A 42 4.032 9.094 -2.504 1.00 0.00 N ATOM 579 CA TYR A 42 5.421 9.310 -2.116 1.00 0.00 C ATOM 580 C TYR A 42 6.149 7.978 -1.948 1.00 0.00 C ATOM 581 O TYR A 42 5.558 6.992 -1.508 1.00 0.00 O ATOM 582 CB TYR A 42 5.492 10.113 -0.815 1.00 0.00 C ATOM 583 CG TYR A 42 4.899 9.395 0.376 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.561 8.326 0.967 1.00 0.00 C ATOM 585 CD2 TYR A 42 3.678 9.787 0.911 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.023 7.667 2.056 1.00 0.00 C ATOM 587 CE2 TYR A 42 3.133 9.134 2.000 1.00 0.00 C ATOM 588 CZ TYR A 42 3.809 8.075 2.569 1.00 0.00 C ATOM 589 OH TYR A 42 3.270 7.422 3.653 1.00 0.00 O ATOM 0 H TYR A 42 3.564 8.344 -1.996 1.00 0.00 H new ATOM 0 HA TYR A 42 5.911 9.876 -2.908 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.534 10.352 -0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.970 11.060 -0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.512 8.005 0.569 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.146 10.616 0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.550 6.837 2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.183 9.451 2.403 1.00 0.00 H new ATOM 0 HH TYR A 42 2.413 7.834 3.890 1.00 0.00 H new ATOM 599 N PRO A 43 7.446 7.930 -2.299 1.00 0.00 N ATOM 600 CA PRO A 43 8.247 6.707 -2.185 1.00 0.00 C ATOM 601 C PRO A 43 8.326 6.194 -0.750 1.00 0.00 C ATOM 602 O PRO A 43 7.637 5.242 -0.384 1.00 0.00 O ATOM 603 CB PRO A 43 9.634 7.125 -2.694 1.00 0.00 C ATOM 604 CG PRO A 43 9.649 8.614 -2.622 1.00 0.00 C ATOM 605 CD PRO A 43 8.229 9.055 -2.834 1.00 0.00 C ATOM 0 HA PRO A 43 7.810 5.885 -2.752 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.424 6.694 -2.080 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.799 6.779 -3.714 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.023 8.954 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.306 9.035 -3.384 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.012 9.984 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.014 9.230 -3.888 1.00 0.00 H new