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 28 SER OG : rot -120:sc= 0.141 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -5.11! X(o=-5!,f=-5.2) USER MOD Single : A 6 THR OG1 : rot -9:sc= 0.68 USER MOD Single : A 12 GLN : amide:sc= -0.0395 X(o=-0.04,f=0) USER MOD Single : A 13 CYS SG : rot -19:sc= 0.0471 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 68:sc= 0.158 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.103 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -41:sc= -0.176 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.208 USER MOD Single : A 36 SER OG : rot 180:sc= -0.417 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 -9.856 -3.010 0.064 1.00 0.00 N ATOM 67 CA THR A 6 -9.349 -3.097 -1.300 1.00 0.00 C ATOM 68 C THR A 6 -8.573 -1.837 -1.672 1.00 0.00 C ATOM 69 O THR A 6 -8.825 -0.759 -1.134 1.00 0.00 O ATOM 70 CB THR A 6 -10.500 -3.315 -2.284 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.723 -2.856 -1.735 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.687 -4.766 -2.671 1.00 0.00 C ATOM 0 HA THR A 6 -8.671 -3.949 -1.356 1.00 0.00 H new ATOM 0 HB THR A 6 -10.230 -2.749 -3.175 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.593 -2.630 -0.790 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.519 -4.852 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.777 -5.137 -3.142 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.900 -5.356 -1.780 1.00 0.00 H new ATOM 80 N GLY A 7 -7.624 -1.982 -2.592 1.00 0.00 N ATOM 81 CA GLY A 7 -6.822 -0.850 -3.015 1.00 0.00 C ATOM 82 C GLY A 7 -5.409 -1.250 -3.400 1.00 0.00 C ATOM 83 O GLY A 7 -5.143 -2.424 -3.658 1.00 0.00 O ATOM 0 H GLY A 7 -7.397 -2.864 -3.052 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.303 -0.365 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.782 -0.116 -2.210 1.00 0.00 H new ATOM 87 N PRO A 8 -4.474 -0.286 -3.454 1.00 0.00 N ATOM 88 CA PRO A 8 -3.081 -0.553 -3.821 1.00 0.00 C ATOM 89 C PRO A 8 -2.268 -1.163 -2.679 1.00 0.00 C ATOM 90 O PRO A 8 -1.273 -1.848 -2.917 1.00 0.00 O ATOM 91 CB PRO A 8 -2.550 0.836 -4.173 1.00 0.00 C ATOM 92 CG PRO A 8 -3.339 1.763 -3.315 1.00 0.00 C ATOM 93 CD PRO A 8 -4.706 1.145 -3.173 1.00 0.00 C ATOM 0 HA PRO A 8 -3.006 -1.281 -4.628 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.482 0.917 -3.968 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.689 1.058 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.866 1.889 -2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.404 2.752 -3.768 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.112 1.296 -2.173 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.417 1.581 -3.875 1.00 0.00 H new ATOM 101 N CYS A 9 -2.689 -0.911 -1.441 1.00 0.00 N ATOM 102 CA CYS A 9 -1.983 -1.441 -0.275 1.00 0.00 C ATOM 103 C CYS A 9 -2.847 -2.437 0.493 1.00 0.00 C ATOM 104 O CYS A 9 -3.282 -2.162 1.610 1.00 0.00 O ATOM 105 CB CYS A 9 -1.555 -0.305 0.657 1.00 0.00 C ATOM 106 SG CYS A 9 -0.645 -0.864 2.134 1.00 0.00 S ATOM 0 H CYS A 9 -3.510 -0.347 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.097 -1.962 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.930 0.393 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.441 0.244 0.975 1.00 0.00 H new ATOM 111 N CYS A 10 -3.086 -3.596 -0.109 1.00 0.00 N ATOM 112 CA CYS A 10 -3.893 -4.635 0.524 1.00 0.00 C ATOM 113 C CYS A 10 -3.422 -6.019 0.093 1.00 0.00 C ATOM 114 O CYS A 10 -3.434 -6.347 -1.094 1.00 0.00 O ATOM 115 CB CYS A 10 -5.379 -4.464 0.182 1.00 0.00 C ATOM 116 SG CYS A 10 -5.855 -2.782 -0.338 1.00 0.00 S ATOM 0 H CYS A 10 -2.733 -3.841 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.770 -4.537 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.637 -5.162 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.972 -4.741 1.053 1.00 0.00 H new ATOM 121 N ARG A 11 -3.006 -6.829 1.062 1.00 0.00 N ATOM 122 CA ARG A 11 -2.532 -8.178 0.777 1.00 0.00 C ATOM 123 C ARG A 11 -3.615 -9.000 0.082 1.00 0.00 C ATOM 124 O ARG A 11 -3.615 -9.134 -1.141 1.00 0.00 O ATOM 125 CB ARG A 11 -2.090 -8.871 2.069 1.00 0.00 C ATOM 126 CG ARG A 11 -0.616 -8.680 2.388 1.00 0.00 C ATOM 127 CD ARG A 11 0.214 -9.863 1.919 1.00 0.00 C ATOM 128 NE ARG A 11 0.245 -9.967 0.462 1.00 0.00 N ATOM 129 CZ ARG A 11 0.587 -11.073 -0.196 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.929 -12.170 0.469 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.589 -11.082 -1.522 1.00 0.00 N ATOM 0 H ARG A 11 -2.988 -6.575 2.050 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.676 -8.103 0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.685 -8.489 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.301 -9.937 1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.255 -7.769 1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.489 -8.549 3.463 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.232 -9.764 2.297 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.195 -10.782 2.339 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.010 -9.144 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.931 -12.168 1.489 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.190 -13.014 -0.040 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.329 -10.242 -2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.851 -11.929 -2.026 1.00 0.00 H new ATOM 145 N GLN A 12 -4.539 -9.546 0.868 1.00 0.00 N ATOM 146 CA GLN A 12 -5.626 -10.351 0.321 1.00 0.00 C ATOM 147 C GLN A 12 -6.962 -10.019 0.987 1.00 0.00 C ATOM 148 O GLN A 12 -7.969 -10.676 0.727 1.00 0.00 O ATOM 149 CB GLN A 12 -5.318 -11.840 0.492 1.00 0.00 C ATOM 150 CG GLN A 12 -4.295 -12.367 -0.501 1.00 0.00 C ATOM 151 CD GLN A 12 -4.918 -12.754 -1.829 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.601 -12.175 -2.868 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.809 -13.738 -1.800 1.00 0.00 N ATOM 0 H GLN A 12 -4.557 -9.446 1.883 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.710 -10.116 -0.740 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.952 -12.013 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.242 -12.408 0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.532 -11.607 -0.669 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.792 -13.234 -0.073 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.041 -14.190 -0.915 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.261 -14.042 -2.662 1.00 0.00 H new ATOM 162 N CYS A 13 -6.969 -8.995 1.841 1.00 0.00 N ATOM 163 CA CYS A 13 -8.187 -8.583 2.533 1.00 0.00 C ATOM 164 C CYS A 13 -7.909 -7.429 3.491 1.00 0.00 C ATOM 165 O CYS A 13 -8.754 -6.556 3.684 1.00 0.00 O ATOM 166 CB CYS A 13 -8.798 -9.760 3.302 1.00 0.00 C ATOM 167 SG CYS A 13 -10.269 -9.323 4.288 1.00 0.00 S ATOM 0 H CYS A 13 -6.146 -8.438 2.069 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.898 -8.245 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.069 -10.542 2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.041 -10.179 3.965 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.300 -8.037 4.474 1.00 0.00 H new ATOM 172 N LYS A 14 -6.722 -7.428 4.092 1.00 0.00 N ATOM 173 CA LYS A 14 -6.346 -6.378 5.029 1.00 0.00 C ATOM 174 C LYS A 14 -5.222 -5.527 4.456 1.00 0.00 C ATOM 175 O LYS A 14 -4.309 -6.042 3.809 1.00 0.00 O ATOM 176 CB LYS A 14 -5.914 -6.985 6.364 1.00 0.00 C ATOM 177 CG LYS A 14 -4.737 -7.940 6.246 1.00 0.00 C ATOM 178 CD LYS A 14 -3.843 -7.876 7.473 1.00 0.00 C ATOM 179 CE LYS A 14 -4.162 -8.994 8.453 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.012 -9.291 9.351 1.00 0.00 N ATOM 0 H LYS A 14 -6.007 -8.141 3.946 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.215 -5.742 5.196 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.651 -6.181 7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.759 -7.516 6.803 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.105 -8.958 6.115 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.155 -7.694 5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.799 -7.945 7.168 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.968 -6.912 7.966 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.028 -8.715 9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.433 -9.894 7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.270 -10.059 10.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.193 -9.582 8.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.769 -8.440 9.897 1.00 0.00 H new ATOM 194 N LEU A 15 -5.290 -4.222 4.695 1.00 0.00 N ATOM 195 CA LEU A 15 -4.272 -3.305 4.199 1.00 0.00 C ATOM 196 C LEU A 15 -2.875 -3.797 4.569 1.00 0.00 C ATOM 197 O LEU A 15 -2.598 -4.092 5.731 1.00 0.00 O ATOM 198 CB LEU A 15 -4.506 -1.897 4.755 1.00 0.00 C ATOM 199 CG LEU A 15 -4.074 -1.689 6.208 1.00 0.00 C ATOM 200 CD1 LEU A 15 -2.697 -1.045 6.265 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.094 -0.841 6.953 1.00 0.00 C ATOM 0 H LEU A 15 -6.037 -3.777 5.228 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.345 -3.268 3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.972 -1.183 4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.567 -1.663 4.671 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.019 -2.663 6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.404 -0.904 7.305 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.973 -1.691 5.769 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.726 -0.078 5.762 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.769 -0.704 7.985 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.182 0.131 6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.062 -1.342 6.941 1.00 0.00 H new ATOM 213 N LYS A 16 -2.002 -3.895 3.571 1.00 0.00 N ATOM 214 CA LYS A 16 -0.637 -4.365 3.789 1.00 0.00 C ATOM 215 C LYS A 16 0.006 -3.667 4.991 1.00 0.00 C ATOM 216 O LYS A 16 -0.449 -2.608 5.421 1.00 0.00 O ATOM 217 CB LYS A 16 0.210 -4.136 2.534 1.00 0.00 C ATOM 218 CG LYS A 16 0.575 -5.419 1.806 1.00 0.00 C ATOM 219 CD LYS A 16 1.746 -5.209 0.860 1.00 0.00 C ATOM 220 CE LYS A 16 1.574 -6.003 -0.425 1.00 0.00 C ATOM 221 NZ LYS A 16 2.615 -5.660 -1.433 1.00 0.00 N ATOM 0 H LYS A 16 -2.215 -3.655 2.603 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.681 -5.433 4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.335 -3.483 1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.125 -3.613 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.827 -6.192 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.288 -5.778 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.839 -4.149 0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.671 -5.508 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.622 -7.069 -0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.586 -5.808 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.463 -6.223 -2.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.554 -4.648 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.557 -5.870 -1.045 1.00 0.00 H new ATOM 235 N PRO A 17 1.073 -4.263 5.552 1.00 0.00 N ATOM 236 CA PRO A 17 1.776 -3.705 6.713 1.00 0.00 C ATOM 237 C PRO A 17 2.645 -2.504 6.363 1.00 0.00 C ATOM 238 O PRO A 17 3.137 -2.382 5.241 1.00 0.00 O ATOM 239 CB PRO A 17 2.651 -4.865 7.183 1.00 0.00 C ATOM 240 CG PRO A 17 2.905 -5.668 5.954 1.00 0.00 C ATOM 241 CD PRO A 17 1.671 -5.536 5.103 1.00 0.00 C ATOM 0 HA PRO A 17 1.077 -3.335 7.463 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.582 -4.506 7.621 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.147 -5.458 7.946 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.784 -5.301 5.424 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.096 -6.712 6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.917 -5.511 4.041 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.990 -6.374 5.252 1.00 0.00 H new ATOM 249 N ALA A 18 2.835 -1.625 7.340 1.00 0.00 N ATOM 250 CA ALA A 18 3.653 -0.433 7.156 1.00 0.00 C ATOM 251 C ALA A 18 5.072 -0.803 6.742 1.00 0.00 C ATOM 252 O ALA A 18 5.475 -1.962 6.840 1.00 0.00 O ATOM 253 CB ALA A 18 3.676 0.393 8.433 1.00 0.00 C ATOM 0 H ALA A 18 2.431 -1.717 8.272 1.00 0.00 H new ATOM 0 HA ALA A 18 3.210 0.162 6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.291 1.280 8.281 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.660 0.695 8.690 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.093 -0.203 9.244 1.00 0.00 H new ATOM 259 N GLY A 19 5.825 0.187 6.277 1.00 0.00 N ATOM 260 CA GLY A 19 7.190 -0.058 5.852 1.00 0.00 C ATOM 261 C GLY A 19 7.278 -1.091 4.744 1.00 0.00 C ATOM 262 O GLY A 19 8.345 -1.653 4.496 1.00 0.00 O ATOM 0 H GLY A 19 5.515 1.154 6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.633 0.877 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.778 -0.395 6.706 1.00 0.00 H new ATOM 266 N THR A 20 6.156 -1.340 4.074 1.00 0.00 N ATOM 267 CA THR A 20 6.115 -2.311 2.988 1.00 0.00 C ATOM 268 C THR A 20 5.542 -1.679 1.725 1.00 0.00 C ATOM 269 O THR A 20 4.372 -1.299 1.685 1.00 0.00 O ATOM 270 CB THR A 20 5.276 -3.525 3.390 1.00 0.00 C ATOM 271 OG1 THR A 20 5.719 -4.053 4.627 1.00 0.00 O ATOM 272 CG2 THR A 20 5.314 -4.644 2.373 1.00 0.00 C ATOM 0 H THR A 20 5.265 -0.882 4.265 1.00 0.00 H new ATOM 0 HA THR A 20 7.135 -2.638 2.784 1.00 0.00 H new ATOM 0 HB THR A 20 4.253 -3.157 3.461 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.518 -3.417 5.345 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.698 -5.473 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.930 -4.282 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.342 -4.984 2.245 1.00 0.00 H new ATOM 280 N THR A 21 6.375 -1.567 0.694 1.00 0.00 N ATOM 281 CA THR A 21 5.950 -0.977 -0.572 1.00 0.00 C ATOM 282 C THR A 21 4.642 -1.597 -1.052 1.00 0.00 C ATOM 283 O THR A 21 4.580 -2.787 -1.359 1.00 0.00 O ATOM 284 CB THR A 21 7.036 -1.158 -1.630 1.00 0.00 C ATOM 285 OG1 THR A 21 6.705 -0.455 -2.814 1.00 0.00 O ATOM 286 CG2 THR A 21 7.266 -2.603 -2.001 1.00 0.00 C ATOM 0 H THR A 21 7.347 -1.877 0.710 1.00 0.00 H new ATOM 0 HA THR A 21 5.784 0.088 -0.411 1.00 0.00 H new ATOM 0 HB THR A 21 7.948 -0.764 -1.182 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.943 0.490 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.049 -2.664 -2.757 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.571 -3.162 -1.116 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.344 -3.028 -2.398 1.00 0.00 H new ATOM 294 N CYS A 22 3.600 -0.778 -1.109 1.00 0.00 N ATOM 295 CA CYS A 22 2.288 -1.239 -1.545 1.00 0.00 C ATOM 296 C CYS A 22 2.122 -1.082 -3.051 1.00 0.00 C ATOM 297 O CYS A 22 1.404 -1.851 -3.689 1.00 0.00 O ATOM 298 CB CYS A 22 1.185 -0.467 -0.821 1.00 0.00 C ATOM 299 SG CYS A 22 1.388 1.345 -0.859 1.00 0.00 S ATOM 0 H CYS A 22 3.638 0.210 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 22 2.208 -2.298 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.225 -0.723 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.150 -0.795 0.218 1.00 0.00 H new ATOM 304 N TRP A 23 2.782 -0.077 -3.614 1.00 0.00 N ATOM 305 CA TRP A 23 2.694 0.177 -5.044 1.00 0.00 C ATOM 306 C TRP A 23 3.878 -0.428 -5.788 1.00 0.00 C ATOM 307 O TRP A 23 3.748 -1.456 -6.452 1.00 0.00 O ATOM 308 CB TRP A 23 2.613 1.682 -5.314 1.00 0.00 C ATOM 309 CG TRP A 23 1.631 2.038 -6.386 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.964 1.174 -7.202 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.208 3.351 -6.761 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.149 1.868 -8.061 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.281 3.207 -7.809 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.522 4.634 -6.311 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.335 4.297 -8.413 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.911 5.718 -6.912 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.009 5.543 -7.953 1.00 0.00 C ATOM 0 H TRP A 23 3.381 0.572 -3.104 1.00 0.00 H new ATOM 0 HA TRP A 23 1.785 -0.299 -5.412 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.337 2.195 -4.393 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.600 2.047 -5.599 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.062 0.099 -7.176 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.456 1.454 -8.771 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.230 4.777 -5.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.045 4.165 -9.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.147 6.716 -6.573 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.471 6.410 -8.402 1.00 0.00 H new ATOM 328 N LYS A 24 5.030 0.217 -5.674 1.00 0.00 N ATOM 329 CA LYS A 24 6.239 -0.254 -6.335 1.00 0.00 C ATOM 330 C LYS A 24 6.046 -0.319 -7.847 1.00 0.00 C ATOM 331 O LYS A 24 6.688 -1.118 -8.529 1.00 0.00 O ATOM 332 CB LYS A 24 6.626 -1.629 -5.797 1.00 0.00 C ATOM 333 CG LYS A 24 7.997 -2.100 -6.258 1.00 0.00 C ATOM 334 CD LYS A 24 9.011 -2.063 -5.125 1.00 0.00 C ATOM 335 CE LYS A 24 10.051 -3.161 -5.273 1.00 0.00 C ATOM 336 NZ LYS A 24 11.295 -2.854 -4.514 1.00 0.00 N ATOM 0 H LYS A 24 5.153 1.070 -5.129 1.00 0.00 H new ATOM 0 HA LYS A 24 7.041 0.453 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.608 -1.602 -4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.877 -2.356 -6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.922 -3.115 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.343 -1.470 -7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.505 -1.092 -5.109 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.496 -2.174 -4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.635 -4.105 -4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.292 -3.292 -6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.979 -3.627 -4.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.707 -1.966 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.069 -2.754 -3.504 1.00 0.00 H new ATOM 350 N THR A 25 5.161 0.529 -8.368 1.00 0.00 N ATOM 351 CA THR A 25 4.893 0.565 -9.801 1.00 0.00 C ATOM 352 C THR A 25 6.186 0.796 -10.581 1.00 0.00 C ATOM 353 O THR A 25 7.221 1.119 -9.999 1.00 0.00 O ATOM 354 CB THR A 25 3.876 1.662 -10.127 1.00 0.00 C ATOM 355 OG1 THR A 25 3.643 1.732 -11.523 1.00 0.00 O ATOM 356 CG2 THR A 25 4.311 3.033 -9.666 1.00 0.00 C ATOM 0 H THR A 25 4.620 1.198 -7.820 1.00 0.00 H new ATOM 0 HA THR A 25 4.475 -0.397 -10.097 1.00 0.00 H new ATOM 0 HB THR A 25 2.969 1.385 -9.589 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.989 2.438 -11.711 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.546 3.764 -9.927 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.452 3.026 -8.585 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.249 3.300 -10.152 1.00 0.00 H new ATOM 364 N SER A 26 6.124 0.621 -11.897 1.00 0.00 N ATOM 365 CA SER A 26 7.297 0.803 -12.745 1.00 0.00 C ATOM 366 C SER A 26 7.433 2.253 -13.202 1.00 0.00 C ATOM 367 O SER A 26 7.474 2.534 -14.400 1.00 0.00 O ATOM 368 CB SER A 26 7.217 -0.123 -13.961 1.00 0.00 C ATOM 369 OG SER A 26 8.502 -0.596 -14.328 1.00 0.00 O ATOM 0 H SER A 26 5.277 0.354 -12.398 1.00 0.00 H new ATOM 0 HA SER A 26 8.179 0.550 -12.156 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.566 -0.968 -13.736 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.769 0.411 -14.799 1.00 0.00 H new ATOM 0 HG SER A 26 8.423 -1.186 -15.106 1.00 0.00 H new ATOM 375 N VAL A 27 7.511 3.171 -12.241 1.00 0.00 N ATOM 376 CA VAL A 27 7.650 4.592 -12.550 1.00 0.00 C ATOM 377 C VAL A 27 7.647 5.442 -11.281 1.00 0.00 C ATOM 378 O VAL A 27 8.335 6.459 -11.203 1.00 0.00 O ATOM 379 CB VAL A 27 6.521 5.081 -13.482 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.162 4.890 -12.825 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.735 6.538 -13.867 1.00 0.00 C ATOM 0 H VAL A 27 7.480 2.957 -11.244 1.00 0.00 H new ATOM 0 HA VAL A 27 8.608 4.707 -13.057 1.00 0.00 H new ATOM 0 HB VAL A 27 6.546 4.482 -14.392 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.380 5.241 -13.498 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.008 3.833 -12.609 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.124 5.459 -11.896 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.928 6.863 -14.524 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.742 7.155 -12.968 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.689 6.641 -14.385 1.00 0.00 H new ATOM 391 N SER A 28 6.859 5.025 -10.297 1.00 0.00 N ATOM 392 CA SER A 28 6.755 5.755 -9.038 1.00 0.00 C ATOM 393 C SER A 28 7.395 4.983 -7.886 1.00 0.00 C ATOM 394 O SER A 28 8.515 5.282 -7.472 1.00 0.00 O ATOM 395 CB SER A 28 5.285 6.049 -8.722 1.00 0.00 C ATOM 396 OG SER A 28 5.038 7.444 -8.695 1.00 0.00 O ATOM 0 H SER A 28 6.282 4.185 -10.346 1.00 0.00 H new ATOM 0 HA SER A 28 7.296 6.694 -9.151 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.648 5.578 -9.471 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.022 5.611 -7.759 1.00 0.00 H new ATOM 0 HG SER A 28 4.710 7.701 -7.808 1.00 0.00 H new ATOM 402 N SER A 29 6.667 3.998 -7.365 1.00 0.00 N ATOM 403 CA SER A 29 7.141 3.181 -6.248 1.00 0.00 C ATOM 404 C SER A 29 6.966 3.928 -4.932 1.00 0.00 C ATOM 405 O SER A 29 7.517 5.012 -4.742 1.00 0.00 O ATOM 406 CB SER A 29 8.608 2.783 -6.441 1.00 0.00 C ATOM 407 OG SER A 29 8.901 2.558 -7.809 1.00 0.00 O ATOM 0 H SER A 29 5.738 3.744 -7.702 1.00 0.00 H new ATOM 0 HA SER A 29 6.543 2.270 -6.218 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.255 3.569 -6.052 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.822 1.881 -5.867 1.00 0.00 H new ATOM 0 HG SER A 29 8.160 2.071 -8.226 1.00 0.00 H new ATOM 413 N HIS A 30 6.176 3.350 -4.032 1.00 0.00 N ATOM 414 CA HIS A 30 5.905 3.971 -2.743 1.00 0.00 C ATOM 415 C HIS A 30 6.001 2.964 -1.601 1.00 0.00 C ATOM 416 O HIS A 30 6.137 1.761 -1.826 1.00 0.00 O ATOM 417 CB HIS A 30 4.512 4.601 -2.761 1.00 0.00 C ATOM 418 CG HIS A 30 4.338 5.623 -3.840 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.976 6.929 -3.590 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.481 5.523 -5.182 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.902 7.589 -4.732 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.205 6.760 -5.713 1.00 0.00 N ATOM 0 H HIS A 30 5.713 2.452 -4.173 1.00 0.00 H new ATOM 0 HA HIS A 30 6.659 4.739 -2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.767 3.816 -2.891 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.319 5.067 -1.795 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.794 7.324 -2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.760 4.637 -5.733 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.638 8.630 -4.844 1.00 0.00 H new ATOM 431 N TYR A 31 5.919 3.471 -0.374 1.00 0.00 N ATOM 432 CA TYR A 31 5.984 2.631 0.816 1.00 0.00 C ATOM 433 C TYR A 31 4.736 2.827 1.670 1.00 0.00 C ATOM 434 O TYR A 31 4.389 3.955 2.022 1.00 0.00 O ATOM 435 CB TYR A 31 7.237 2.960 1.631 1.00 0.00 C ATOM 436 CG TYR A 31 8.361 1.966 1.443 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.658 1.454 0.186 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.124 1.539 2.522 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.684 0.545 0.010 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.152 0.630 2.354 1.00 0.00 C ATOM 441 CZ TYR A 31 10.427 0.136 1.097 1.00 0.00 C ATOM 442 OH TYR A 31 11.450 -0.769 0.926 1.00 0.00 O ATOM 0 H TYR A 31 5.807 4.466 -0.178 1.00 0.00 H new ATOM 0 HA TYR A 31 6.034 1.588 0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.591 3.953 1.352 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.972 3.001 2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.078 1.772 -0.668 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.911 1.923 3.509 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.903 0.157 -0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.737 0.309 3.203 1.00 0.00 H new ATOM 0 HH TYR A 31 11.874 -0.951 1.791 1.00 0.00 H new ATOM 452 N CYS A 32 4.057 1.731 1.997 1.00 0.00 N ATOM 453 CA CYS A 32 2.846 1.810 2.802 1.00 0.00 C ATOM 454 C CYS A 32 3.176 2.017 4.273 1.00 0.00 C ATOM 455 O CYS A 32 4.248 1.634 4.743 1.00 0.00 O ATOM 456 CB CYS A 32 1.998 0.550 2.629 1.00 0.00 C ATOM 457 SG CYS A 32 0.211 0.831 2.849 1.00 0.00 S ATOM 0 H CYS A 32 4.323 0.786 1.719 1.00 0.00 H new ATOM 0 HA CYS A 32 2.274 2.670 2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.172 0.140 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.329 -0.201 3.346 1.00 0.00 H new ATOM 462 N THR A 33 2.241 2.623 4.995 1.00 0.00 N ATOM 463 CA THR A 33 2.417 2.883 6.417 1.00 0.00 C ATOM 464 C THR A 33 1.490 1.996 7.241 1.00 0.00 C ATOM 465 O THR A 33 1.187 2.302 8.395 1.00 0.00 O ATOM 466 CB THR A 33 2.145 4.357 6.727 1.00 0.00 C ATOM 467 OG1 THR A 33 0.754 4.596 6.850 1.00 0.00 O ATOM 468 CG2 THR A 33 2.680 5.303 5.672 1.00 0.00 C ATOM 0 H THR A 33 1.350 2.944 4.616 1.00 0.00 H new ATOM 0 HA THR A 33 3.449 2.652 6.683 1.00 0.00 H new ATOM 0 HB THR A 33 2.665 4.553 7.664 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.601 5.543 7.050 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.452 6.331 5.956 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.760 5.181 5.588 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.213 5.079 4.713 1.00 0.00 H new ATOM 476 N GLY A 34 1.043 0.894 6.641 1.00 0.00 N ATOM 477 CA GLY A 34 0.155 -0.024 7.334 1.00 0.00 C ATOM 478 C GLY A 34 -0.995 0.682 8.031 1.00 0.00 C ATOM 479 O GLY A 34 -1.515 0.192 9.034 1.00 0.00 O ATOM 0 H GLY A 34 1.280 0.621 5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.246 -0.743 6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.727 -0.590 8.069 1.00 0.00 H new ATOM 483 N ARG A 35 -1.390 1.835 7.501 1.00 0.00 N ATOM 484 CA ARG A 35 -2.483 2.608 8.080 1.00 0.00 C ATOM 485 C ARG A 35 -3.761 2.440 7.265 1.00 0.00 C ATOM 486 O ARG A 35 -4.865 2.463 7.811 1.00 0.00 O ATOM 487 CB ARG A 35 -2.104 4.088 8.156 1.00 0.00 C ATOM 488 CG ARG A 35 -1.167 4.418 9.306 1.00 0.00 C ATOM 489 CD ARG A 35 -1.933 4.897 10.528 1.00 0.00 C ATOM 490 NE ARG A 35 -1.964 6.355 10.619 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.816 7.032 11.386 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.707 6.387 12.129 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.776 8.357 11.409 1.00 0.00 N ATOM 0 H ARG A 35 -0.970 2.255 6.672 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.665 2.234 9.088 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.633 4.382 7.218 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.012 4.682 8.256 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.582 3.536 9.565 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.462 5.188 8.993 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.953 4.515 10.489 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.473 4.488 11.427 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.294 6.885 10.062 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.741 5.368 12.114 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.357 6.911 12.715 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.093 8.857 10.839 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.428 8.877 11.996 1.00 0.00 H new ATOM 507 N SER A 36 -3.605 2.270 5.957 1.00 0.00 N ATOM 508 CA SER A 36 -4.746 2.097 5.065 1.00 0.00 C ATOM 509 C SER A 36 -4.302 1.522 3.725 1.00 0.00 C ATOM 510 O SER A 36 -3.106 1.423 3.447 1.00 0.00 O ATOM 511 CB SER A 36 -5.459 3.433 4.850 1.00 0.00 C ATOM 512 OG SER A 36 -6.483 3.314 3.877 1.00 0.00 O ATOM 0 H SER A 36 -2.698 2.248 5.490 1.00 0.00 H new ATOM 0 HA SER A 36 -5.439 1.396 5.530 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.886 3.776 5.792 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.738 4.187 4.533 1.00 0.00 H new ATOM 0 HG SER A 36 -6.925 4.181 3.759 1.00 0.00 H new ATOM 518 N CYS A 37 -5.269 1.144 2.895 1.00 0.00 N ATOM 519 CA CYS A 37 -4.971 0.580 1.585 1.00 0.00 C ATOM 520 C CYS A 37 -4.449 1.653 0.632 1.00 0.00 C ATOM 521 O CYS A 37 -3.785 1.346 -0.358 1.00 0.00 O ATOM 522 CB CYS A 37 -6.215 -0.085 0.996 1.00 0.00 C ATOM 523 SG CYS A 37 -6.366 -1.856 1.394 1.00 0.00 S ATOM 0 H CYS A 37 -6.264 1.218 3.107 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.193 -0.173 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.100 0.436 1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.199 0.034 -0.087 1.00 0.00 H new ATOM 528 N GLU A 38 -4.750 2.912 0.937 1.00 0.00 N ATOM 529 CA GLU A 38 -4.306 4.025 0.105 1.00 0.00 C ATOM 530 C GLU A 38 -2.805 4.254 0.260 1.00 0.00 C ATOM 531 O GLU A 38 -2.291 4.329 1.376 1.00 0.00 O ATOM 532 CB GLU A 38 -5.069 5.299 0.472 1.00 0.00 C ATOM 533 CG GLU A 38 -4.779 6.469 -0.454 1.00 0.00 C ATOM 534 CD GLU A 38 -5.559 7.714 -0.081 1.00 0.00 C ATOM 535 OE1 GLU A 38 -4.982 8.600 0.585 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.748 7.805 -0.455 1.00 0.00 O ATOM 0 H GLU A 38 -5.298 3.186 1.752 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.512 3.774 -0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.139 5.090 0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.816 5.583 1.493 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.712 6.692 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.022 6.186 -1.478 1.00 0.00 H new ATOM 543 N CYS A 39 -2.107 4.364 -0.866 1.00 0.00 N ATOM 544 CA CYS A 39 -0.665 4.584 -0.854 1.00 0.00 C ATOM 545 C CYS A 39 -0.338 6.070 -0.993 1.00 0.00 C ATOM 546 O CYS A 39 -1.013 6.794 -1.725 1.00 0.00 O ATOM 547 CB CYS A 39 0.001 3.798 -1.986 1.00 0.00 C ATOM 548 SG CYS A 39 -0.239 1.995 -1.883 1.00 0.00 S ATOM 0 H CYS A 39 -2.517 4.304 -1.798 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.278 4.233 0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.392 4.152 -2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.070 4.012 -1.982 1.00 0.00 H new ATOM 553 N PRO A 40 0.707 6.546 -0.292 1.00 0.00 N ATOM 554 CA PRO A 40 1.117 7.953 -0.347 1.00 0.00 C ATOM 555 C PRO A 40 1.379 8.421 -1.775 1.00 0.00 C ATOM 556 O PRO A 40 1.282 7.641 -2.722 1.00 0.00 O ATOM 557 CB PRO A 40 2.413 7.985 0.469 1.00 0.00 C ATOM 558 CG PRO A 40 2.326 6.802 1.370 1.00 0.00 C ATOM 559 CD PRO A 40 1.570 5.754 0.604 1.00 0.00 C ATOM 0 HA PRO A 40 0.342 8.616 0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.289 7.926 -0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.499 8.910 1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.319 6.445 1.643 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.812 7.055 2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.241 5.102 0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.985 5.116 1.266 1.00 0.00 H new ATOM 567 N SER A 41 1.712 9.699 -1.921 1.00 0.00 N ATOM 568 CA SER A 41 1.989 10.270 -3.235 1.00 0.00 C ATOM 569 C SER A 41 3.466 10.628 -3.373 1.00 0.00 C ATOM 570 O SER A 41 3.825 11.543 -4.115 1.00 0.00 O ATOM 571 CB SER A 41 1.127 11.512 -3.466 1.00 0.00 C ATOM 572 OG SER A 41 -0.167 11.345 -2.913 1.00 0.00 O ATOM 0 H SER A 41 1.797 10.358 -1.147 1.00 0.00 H new ATOM 0 HA SER A 41 1.744 9.521 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.608 12.381 -3.017 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.046 11.709 -4.535 1.00 0.00 H new ATOM 0 HG SER A 41 -0.698 12.153 -3.073 1.00 0.00 H new ATOM 578 N TYR A 42 4.317 9.900 -2.658 1.00 0.00 N ATOM 579 CA TYR A 42 5.754 10.140 -2.704 1.00 0.00 C ATOM 580 C TYR A 42 6.528 8.839 -2.493 1.00 0.00 C ATOM 581 O TYR A 42 6.088 7.961 -1.752 1.00 0.00 O ATOM 582 CB TYR A 42 6.157 11.168 -1.643 1.00 0.00 C ATOM 583 CG TYR A 42 5.990 10.675 -0.223 1.00 0.00 C ATOM 584 CD1 TYR A 42 6.937 9.842 0.359 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.885 11.042 0.535 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.788 9.389 1.656 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.729 10.593 1.833 1.00 0.00 C ATOM 588 CZ TYR A 42 5.683 9.767 2.388 1.00 0.00 C ATOM 589 OH TYR A 42 5.532 9.318 3.680 1.00 0.00 O ATOM 0 H TYR A 42 4.036 9.139 -2.040 1.00 0.00 H new ATOM 0 HA TYR A 42 6.001 10.534 -3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.198 11.450 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.559 12.069 -1.778 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.804 9.543 -0.212 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.136 11.689 0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.534 8.742 2.094 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.864 10.888 2.409 1.00 0.00 H new ATOM 0 HH TYR A 42 4.701 9.677 4.056 1.00 0.00 H new ATOM 599 N PRO A 43 7.695 8.699 -3.146 1.00 0.00 N ATOM 600 CA PRO A 43 8.526 7.497 -3.024 1.00 0.00 C ATOM 601 C PRO A 43 9.212 7.402 -1.666 1.00 0.00 C ATOM 602 O PRO A 43 9.847 8.354 -1.212 1.00 0.00 O ATOM 603 CB PRO A 43 9.561 7.671 -4.136 1.00 0.00 C ATOM 604 CG PRO A 43 9.668 9.145 -4.322 1.00 0.00 C ATOM 605 CD PRO A 43 8.295 9.697 -4.052 1.00 0.00 C ATOM 0 HA PRO A 43 7.938 6.583 -3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.520 7.236 -3.856 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.243 7.178 -5.054 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.402 9.572 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.995 9.388 -5.333 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.343 10.682 -3.589 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.718 9.804 -4.970 1.00 0.00 H new