USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 Single : A 5 THR OG1 : rot 103:sc= 0.827 USER MOD Single : A 6 THR OG1 : rot 19:sc= 0.227 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0.68 (180deg=0.539) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.245 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -51:sc= 1.18 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0785 USER MOD Single : A 29 SER OG : rot -33:sc= -0.0191! USER MOD Single : A 30 HIS : no HE2:sc= -0.672 K(o=-0.67,f=-3.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0441 USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 42 N CYS A 4 -9.298 10.428 -1.354 1.00 0.00 N ATOM 43 CA CYS A 4 -8.368 9.424 -1.856 1.00 0.00 C ATOM 44 C CYS A 4 -7.059 9.455 -1.075 1.00 0.00 C ATOM 45 O CYS A 4 -6.330 10.447 -1.103 1.00 0.00 O ATOM 46 CB CYS A 4 -8.095 9.650 -3.345 1.00 0.00 C ATOM 47 SG CYS A 4 -9.150 8.659 -4.452 1.00 0.00 S ATOM 0 HA CYS A 4 -8.825 8.443 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.238 10.706 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.050 9.417 -3.552 1.00 0.00 H new ATOM 52 N THR A 5 -6.766 8.361 -0.379 1.00 0.00 N ATOM 53 CA THR A 5 -5.544 8.260 0.410 1.00 0.00 C ATOM 54 C THR A 5 -4.318 8.184 -0.494 1.00 0.00 C ATOM 55 O THR A 5 -4.124 7.202 -1.212 1.00 0.00 O ATOM 56 CB THR A 5 -5.600 7.032 1.319 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.437 6.033 0.761 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.116 7.338 2.708 1.00 0.00 C ATOM 0 H THR A 5 -7.359 7.532 -0.346 1.00 0.00 H new ATOM 0 HA THR A 5 -5.463 9.155 1.026 1.00 0.00 H new ATOM 0 HB THR A 5 -4.570 6.686 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.885 5.332 0.357 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.130 6.423 3.301 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.464 8.070 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.126 7.742 2.640 1.00 0.00 H new ATOM 66 N THR A 6 -3.493 9.225 -0.455 1.00 0.00 N ATOM 67 CA THR A 6 -2.286 9.276 -1.272 1.00 0.00 C ATOM 68 C THR A 6 -1.142 8.522 -0.601 1.00 0.00 C ATOM 69 O THR A 6 -0.837 8.751 0.569 1.00 0.00 O ATOM 70 CB THR A 6 -1.876 10.728 -1.524 1.00 0.00 C ATOM 71 OG1 THR A 6 -1.415 11.333 -0.329 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.002 11.581 -2.067 1.00 0.00 C ATOM 0 H THR A 6 -3.638 10.045 0.134 1.00 0.00 H new ATOM 0 HA THR A 6 -2.503 8.796 -2.226 1.00 0.00 H new ATOM 0 HB THR A 6 -1.085 10.680 -2.272 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.177 10.637 0.319 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.645 12.599 -2.223 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.347 11.168 -3.015 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.827 11.592 -1.354 1.00 0.00 H new ATOM 80 N GLY A 7 -0.514 7.622 -1.350 1.00 0.00 N ATOM 81 CA GLY A 7 0.589 6.848 -0.811 1.00 0.00 C ATOM 82 C GLY A 7 0.901 5.620 -1.647 1.00 0.00 C ATOM 83 O GLY A 7 0.197 5.332 -2.614 1.00 0.00 O ATOM 0 H GLY A 7 -0.749 7.415 -2.321 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.476 7.478 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.349 6.539 0.206 1.00 0.00 H new ATOM 87 N PRO A 8 1.960 4.870 -1.295 1.00 0.00 N ATOM 88 CA PRO A 8 2.353 3.664 -2.030 1.00 0.00 C ATOM 89 C PRO A 8 1.356 2.524 -1.845 1.00 0.00 C ATOM 90 O PRO A 8 1.012 1.827 -2.800 1.00 0.00 O ATOM 91 CB PRO A 8 3.705 3.297 -1.415 1.00 0.00 C ATOM 92 CG PRO A 8 3.670 3.881 -0.046 1.00 0.00 C ATOM 93 CD PRO A 8 2.855 5.140 -0.154 1.00 0.00 C ATOM 0 HA PRO A 8 2.393 3.837 -3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.844 2.216 -1.381 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.530 3.706 -1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.222 3.186 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.677 4.097 0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.294 5.335 0.760 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.484 6.012 -0.334 1.00 0.00 H new ATOM 101 N CYS A 9 0.897 2.341 -0.612 1.00 0.00 N ATOM 102 CA CYS A 9 -0.062 1.286 -0.301 1.00 0.00 C ATOM 103 C CYS A 9 -1.338 1.447 -1.123 1.00 0.00 C ATOM 104 O CYS A 9 -2.039 0.474 -1.395 1.00 0.00 O ATOM 105 CB CYS A 9 -0.396 1.298 1.192 1.00 0.00 C ATOM 106 SG CYS A 9 -0.448 -0.355 1.958 1.00 0.00 S ATOM 0 H CYS A 9 1.173 2.909 0.189 1.00 0.00 H new ATOM 0 HA CYS A 9 0.392 0.329 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.344 1.905 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.362 1.782 1.333 1.00 0.00 H new ATOM 111 N CYS A 10 -1.634 2.683 -1.514 1.00 0.00 N ATOM 112 CA CYS A 10 -2.825 2.970 -2.304 1.00 0.00 C ATOM 113 C CYS A 10 -2.508 2.953 -3.795 1.00 0.00 C ATOM 114 O CYS A 10 -1.344 2.973 -4.193 1.00 0.00 O ATOM 115 CB CYS A 10 -3.407 4.329 -1.910 1.00 0.00 C ATOM 116 SG CYS A 10 -3.724 4.513 -0.125 1.00 0.00 S ATOM 0 H CYS A 10 -1.065 3.501 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.561 2.193 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.720 5.113 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.340 4.483 -2.452 1.00 0.00 H new ATOM 121 N ARG A 11 -3.553 2.916 -4.616 1.00 0.00 N ATOM 122 CA ARG A 11 -3.388 2.896 -6.064 1.00 0.00 C ATOM 123 C ARG A 11 -3.431 4.311 -6.635 1.00 0.00 C ATOM 124 O ARG A 11 -4.134 4.579 -7.609 1.00 0.00 O ATOM 125 CB ARG A 11 -4.478 2.037 -6.710 1.00 0.00 C ATOM 126 CG ARG A 11 -4.230 1.747 -8.182 1.00 0.00 C ATOM 127 CD ARG A 11 -5.525 1.428 -8.912 1.00 0.00 C ATOM 128 NE ARG A 11 -5.292 0.643 -10.122 1.00 0.00 N ATOM 129 CZ ARG A 11 -6.254 0.281 -10.968 1.00 0.00 C ATOM 130 NH1 ARG A 11 -7.514 0.632 -10.740 1.00 0.00 N ATOM 131 NH2 ARG A 11 -5.956 -0.432 -12.045 1.00 0.00 N ATOM 0 H ARG A 11 -4.523 2.899 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.414 2.463 -6.289 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.553 1.093 -6.170 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.438 2.542 -6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.751 2.608 -8.648 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.541 0.908 -8.278 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.191 0.879 -8.246 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.032 2.357 -9.174 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.336 0.355 -10.331 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.749 1.182 -9.913 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.247 0.352 -11.391 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.989 -0.703 -12.226 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.693 -0.709 -12.693 1.00 0.00 H new ATOM 145 N GLN A 12 -2.671 5.214 -6.020 1.00 0.00 N ATOM 146 CA GLN A 12 -2.616 6.606 -6.463 1.00 0.00 C ATOM 147 C GLN A 12 -3.907 7.352 -6.127 1.00 0.00 C ATOM 148 O GLN A 12 -4.100 8.491 -6.553 1.00 0.00 O ATOM 149 CB GLN A 12 -2.357 6.676 -7.968 1.00 0.00 C ATOM 150 CG GLN A 12 -1.589 7.915 -8.398 1.00 0.00 C ATOM 151 CD GLN A 12 -0.978 7.773 -9.778 1.00 0.00 C ATOM 152 OE1 GLN A 12 -1.683 7.550 -10.762 1.00 0.00 O ATOM 153 NE2 GLN A 12 0.342 7.900 -9.857 1.00 0.00 N ATOM 0 H GLN A 12 -2.084 5.007 -5.212 1.00 0.00 H new ATOM 0 HA GLN A 12 -1.795 7.088 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.801 5.790 -8.274 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.311 6.650 -8.494 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.259 8.775 -8.388 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.800 8.118 -7.674 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.888 8.085 -9.015 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.810 7.813 -10.759 1.00 0.00 H new ATOM 162 N CYS A 13 -4.788 6.711 -5.363 1.00 0.00 N ATOM 163 CA CYS A 13 -6.052 7.328 -4.980 1.00 0.00 C ATOM 164 C CYS A 13 -6.648 6.642 -3.755 1.00 0.00 C ATOM 165 O CYS A 13 -6.865 7.275 -2.722 1.00 0.00 O ATOM 166 CB CYS A 13 -7.045 7.273 -6.142 1.00 0.00 C ATOM 167 SG CYS A 13 -8.167 8.706 -6.229 1.00 0.00 S ATOM 0 H CYS A 13 -4.650 5.768 -4.999 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.854 8.370 -4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.490 7.202 -7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.640 6.364 -6.055 1.00 0.00 H new ATOM 172 N LYS A 14 -6.914 5.345 -3.876 1.00 0.00 N ATOM 173 CA LYS A 14 -7.488 4.578 -2.776 1.00 0.00 C ATOM 174 C LYS A 14 -6.594 3.398 -2.407 1.00 0.00 C ATOM 175 O LYS A 14 -5.791 2.938 -3.219 1.00 0.00 O ATOM 176 CB LYS A 14 -8.884 4.077 -3.151 1.00 0.00 C ATOM 177 CG LYS A 14 -9.863 4.076 -1.988 1.00 0.00 C ATOM 178 CD LYS A 14 -10.023 2.686 -1.394 1.00 0.00 C ATOM 179 CE LYS A 14 -11.280 2.002 -1.909 1.00 0.00 C ATOM 180 NZ LYS A 14 -10.996 1.128 -3.081 1.00 0.00 N ATOM 0 H LYS A 14 -6.742 4.804 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.565 5.236 -1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.283 4.702 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.803 3.065 -3.548 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.515 4.764 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.832 4.441 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.151 2.081 -1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.065 2.756 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.722 1.406 -1.111 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.015 2.756 -2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.878 0.680 -3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.598 1.700 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.314 0.392 -2.808 1.00 0.00 H new ATOM 194 N LEU A 15 -6.740 2.913 -1.178 1.00 0.00 N ATOM 195 CA LEU A 15 -5.945 1.785 -0.700 1.00 0.00 C ATOM 196 C LEU A 15 -6.096 0.581 -1.625 1.00 0.00 C ATOM 197 O LEU A 15 -7.208 0.197 -1.985 1.00 0.00 O ATOM 198 CB LEU A 15 -6.358 1.403 0.724 1.00 0.00 C ATOM 199 CG LEU A 15 -7.857 1.504 1.018 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.321 0.317 1.848 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.172 2.810 1.733 1.00 0.00 C ATOM 0 H LEU A 15 -7.401 3.283 -0.495 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.899 2.090 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.034 0.380 0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.823 2.044 1.425 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.395 1.491 0.070 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.389 0.407 2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.130 -0.606 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.777 0.298 2.792 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.242 2.866 1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.623 2.851 2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.877 3.650 1.104 1.00 0.00 H new ATOM 213 N LYS A 16 -4.968 -0.008 -2.008 1.00 0.00 N ATOM 214 CA LYS A 16 -4.973 -1.167 -2.893 1.00 0.00 C ATOM 215 C LYS A 16 -5.597 -2.378 -2.203 1.00 0.00 C ATOM 216 O LYS A 16 -5.780 -2.382 -0.986 1.00 0.00 O ATOM 217 CB LYS A 16 -3.549 -1.498 -3.342 1.00 0.00 C ATOM 218 CG LYS A 16 -3.128 -0.777 -4.612 1.00 0.00 C ATOM 219 CD LYS A 16 -1.775 -1.264 -5.107 1.00 0.00 C ATOM 220 CE LYS A 16 -0.660 -0.313 -4.704 1.00 0.00 C ATOM 221 NZ LYS A 16 0.046 -0.772 -3.476 1.00 0.00 N ATOM 0 H LYS A 16 -4.039 0.298 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.575 -0.921 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.856 -1.241 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.468 -2.573 -3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.878 -0.935 -5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.083 0.296 -4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.573 -2.256 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.797 -1.362 -6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.055 -0.225 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.074 0.681 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.667 -0.014 -3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.652 -1.011 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.617 -1.613 -3.697 1.00 0.00 H new ATOM 235 N PRO A 17 -5.932 -3.425 -2.975 1.00 0.00 N ATOM 236 CA PRO A 17 -6.538 -4.646 -2.432 1.00 0.00 C ATOM 237 C PRO A 17 -5.709 -5.251 -1.304 1.00 0.00 C ATOM 238 O PRO A 17 -4.479 -5.238 -1.348 1.00 0.00 O ATOM 239 CB PRO A 17 -6.576 -5.594 -3.633 1.00 0.00 C ATOM 240 CG PRO A 17 -6.566 -4.701 -4.825 1.00 0.00 C ATOM 241 CD PRO A 17 -5.748 -3.502 -4.436 1.00 0.00 C ATOM 0 HA PRO A 17 -7.518 -4.453 -1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.717 -6.265 -3.634 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.469 -6.219 -3.615 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.132 -5.206 -5.688 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.579 -4.409 -5.103 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.699 -3.627 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.098 -2.598 -4.934 1.00 0.00 H new ATOM 249 N ALA A 18 -6.392 -5.782 -0.295 1.00 0.00 N ATOM 250 CA ALA A 18 -5.719 -6.394 0.844 1.00 0.00 C ATOM 251 C ALA A 18 -4.845 -7.562 0.401 1.00 0.00 C ATOM 252 O ALA A 18 -5.349 -8.621 0.028 1.00 0.00 O ATOM 253 CB ALA A 18 -6.739 -6.857 1.874 1.00 0.00 C ATOM 0 H ALA A 18 -7.411 -5.801 -0.243 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.074 -5.643 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.222 -7.312 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.319 -6.002 2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.407 -7.589 1.421 1.00 0.00 H new ATOM 259 N GLY A 19 -3.532 -7.361 0.444 1.00 0.00 N ATOM 260 CA GLY A 19 -2.607 -8.406 0.044 1.00 0.00 C ATOM 261 C GLY A 19 -1.807 -8.034 -1.190 1.00 0.00 C ATOM 262 O GLY A 19 -1.351 -8.908 -1.928 1.00 0.00 O ATOM 0 H GLY A 19 -3.092 -6.493 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.923 -8.616 0.867 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.163 -9.323 -0.150 1.00 0.00 H new ATOM 266 N THR A 20 -1.634 -6.735 -1.414 1.00 0.00 N ATOM 267 CA THR A 20 -0.882 -6.251 -2.567 1.00 0.00 C ATOM 268 C THR A 20 0.358 -5.483 -2.122 1.00 0.00 C ATOM 269 O THR A 20 0.258 -4.462 -1.442 1.00 0.00 O ATOM 270 CB THR A 20 -1.765 -5.357 -3.439 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.932 -6.049 -3.846 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.066 -4.861 -4.686 1.00 0.00 C ATOM 0 H THR A 20 -2.004 -5.999 -0.813 1.00 0.00 H new ATOM 0 HA THR A 20 -0.563 -7.114 -3.151 1.00 0.00 H new ATOM 0 HB THR A 20 -2.013 -4.498 -2.815 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.630 -5.940 -3.167 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.747 -4.233 -5.260 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.188 -4.280 -4.404 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.759 -5.712 -5.294 1.00 0.00 H new ATOM 280 N THR A 21 1.527 -5.981 -2.512 1.00 0.00 N ATOM 281 CA THR A 21 2.788 -5.341 -2.154 1.00 0.00 C ATOM 282 C THR A 21 2.876 -3.939 -2.746 1.00 0.00 C ATOM 283 O THR A 21 2.668 -3.745 -3.943 1.00 0.00 O ATOM 284 CB THR A 21 3.967 -6.186 -2.639 1.00 0.00 C ATOM 285 OG1 THR A 21 5.185 -5.478 -2.492 1.00 0.00 O ATOM 286 CG2 THR A 21 3.849 -6.601 -4.089 1.00 0.00 C ATOM 0 H THR A 21 1.627 -6.825 -3.076 1.00 0.00 H new ATOM 0 HA THR A 21 2.829 -5.259 -1.068 1.00 0.00 H new ATOM 0 HB THR A 21 3.954 -7.083 -2.019 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.927 -6.035 -2.806 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.717 -7.197 -4.369 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.943 -7.192 -4.226 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.801 -5.713 -4.719 1.00 0.00 H new ATOM 294 N CYS A 22 3.185 -2.963 -1.898 1.00 0.00 N ATOM 295 CA CYS A 22 3.301 -1.577 -2.337 1.00 0.00 C ATOM 296 C CYS A 22 4.701 -1.292 -2.871 1.00 0.00 C ATOM 297 O CYS A 22 4.879 -0.466 -3.765 1.00 0.00 O ATOM 298 CB CYS A 22 2.979 -0.626 -1.183 1.00 0.00 C ATOM 299 SG CYS A 22 4.115 -0.763 0.235 1.00 0.00 S ATOM 0 H CYS A 22 3.359 -3.106 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 22 2.584 -1.415 -3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.001 0.399 -1.554 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.963 -0.819 -0.840 1.00 0.00 H new ATOM 304 N TRP A 23 5.692 -1.983 -2.316 1.00 0.00 N ATOM 305 CA TRP A 23 7.078 -1.806 -2.737 1.00 0.00 C ATOM 306 C TRP A 23 7.623 -3.088 -3.360 1.00 0.00 C ATOM 307 O TRP A 23 8.211 -3.923 -2.673 1.00 0.00 O ATOM 308 CB TRP A 23 7.945 -1.392 -1.545 1.00 0.00 C ATOM 309 CG TRP A 23 8.791 -0.185 -1.816 1.00 0.00 C ATOM 310 CD1 TRP A 23 9.172 0.767 -0.914 1.00 0.00 C ATOM 311 CD2 TRP A 23 9.360 0.202 -3.073 1.00 0.00 C ATOM 312 NE1 TRP A 23 9.944 1.721 -1.533 1.00 0.00 N ATOM 313 CE2 TRP A 23 10.073 1.396 -2.858 1.00 0.00 C ATOM 314 CE3 TRP A 23 9.336 -0.346 -4.359 1.00 0.00 C ATOM 315 CZ2 TRP A 23 10.756 2.050 -3.880 1.00 0.00 C ATOM 316 CZ3 TRP A 23 10.014 0.304 -5.373 1.00 0.00 C ATOM 317 CH2 TRP A 23 10.716 1.491 -5.128 1.00 0.00 C ATOM 0 H TRP A 23 5.561 -2.671 -1.574 1.00 0.00 H new ATOM 0 HA TRP A 23 7.108 -1.017 -3.489 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.301 -1.190 -0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.591 -2.225 -1.268 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.906 0.770 0.133 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.354 2.538 -1.080 1.00 0.00 H new ATOM 0 HE3 TRP A 23 8.797 -1.261 -4.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.298 2.966 -3.694 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.002 -0.110 -6.370 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.237 1.975 -5.941 1.00 0.00 H new ATOM 328 N ARG A 24 7.423 -3.237 -4.665 1.00 0.00 N ATOM 329 CA ARG A 24 7.894 -4.417 -5.381 1.00 0.00 C ATOM 330 C ARG A 24 9.026 -4.057 -6.339 1.00 0.00 C ATOM 331 O ARG A 24 8.797 -3.822 -7.525 1.00 0.00 O ATOM 332 CB ARG A 24 6.743 -5.063 -6.154 1.00 0.00 C ATOM 333 CG ARG A 24 6.808 -6.581 -6.185 1.00 0.00 C ATOM 334 CD ARG A 24 7.999 -7.072 -6.992 1.00 0.00 C ATOM 335 NE ARG A 24 7.978 -8.521 -7.174 1.00 0.00 N ATOM 336 CZ ARG A 24 9.032 -9.235 -7.565 1.00 0.00 C ATOM 337 NH1 ARG A 24 10.190 -8.637 -7.816 1.00 0.00 N ATOM 338 NH2 ARG A 24 8.927 -10.549 -7.706 1.00 0.00 N ATOM 0 H ARG A 24 6.938 -2.555 -5.249 1.00 0.00 H new ATOM 0 HA ARG A 24 8.275 -5.128 -4.648 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.798 -4.757 -5.705 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.747 -4.686 -7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.875 -6.964 -5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.888 -6.977 -6.615 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.002 -6.584 -7.967 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.922 -6.783 -6.488 1.00 0.00 H new ATOM 0 HE ARG A 24 7.105 -9.015 -6.991 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.276 -7.626 -7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.994 -9.188 -8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.039 -11.013 -7.515 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.734 -11.096 -8.005 1.00 0.00 H new ATOM 352 N THR A 25 10.246 -4.015 -5.815 1.00 0.00 N ATOM 353 CA THR A 25 11.415 -3.685 -6.623 1.00 0.00 C ATOM 354 C THR A 25 12.432 -4.821 -6.598 1.00 0.00 C ATOM 355 O THR A 25 13.640 -4.587 -6.618 1.00 0.00 O ATOM 356 CB THR A 25 12.062 -2.394 -6.118 1.00 0.00 C ATOM 357 OG1 THR A 25 13.269 -2.133 -6.811 1.00 0.00 O ATOM 358 CG2 THR A 25 12.379 -2.422 -4.638 1.00 0.00 C ATOM 0 H THR A 25 10.452 -4.205 -4.834 1.00 0.00 H new ATOM 0 HA THR A 25 11.085 -3.540 -7.652 1.00 0.00 H new ATOM 0 HB THR A 25 11.325 -1.612 -6.300 1.00 0.00 H new ATOM 0 HG1 THR A 25 13.839 -2.930 -6.787 1.00 0.00 H new ATOM 0 HG21 THR A 25 12.836 -1.476 -4.346 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.460 -2.571 -4.072 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.070 -3.239 -4.429 1.00 0.00 H new ATOM 366 N SER A 26 11.934 -6.053 -6.556 1.00 0.00 N ATOM 367 CA SER A 26 12.798 -7.227 -6.530 1.00 0.00 C ATOM 368 C SER A 26 13.693 -7.217 -5.294 1.00 0.00 C ATOM 369 O SER A 26 14.864 -7.591 -5.361 1.00 0.00 O ATOM 370 CB SER A 26 13.656 -7.283 -7.796 1.00 0.00 C ATOM 371 OG SER A 26 12.971 -7.941 -8.847 1.00 0.00 O ATOM 0 H SER A 26 10.936 -6.264 -6.539 1.00 0.00 H new ATOM 0 HA SER A 26 12.164 -8.113 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.919 -6.272 -8.106 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.590 -7.804 -7.584 1.00 0.00 H new ATOM 0 HG SER A 26 13.539 -7.962 -9.645 1.00 0.00 H new ATOM 377 N VAL A 27 13.134 -6.789 -4.168 1.00 0.00 N ATOM 378 CA VAL A 27 13.881 -6.732 -2.917 1.00 0.00 C ATOM 379 C VAL A 27 13.001 -6.240 -1.772 1.00 0.00 C ATOM 380 O VAL A 27 13.099 -6.727 -0.646 1.00 0.00 O ATOM 381 CB VAL A 27 15.114 -5.813 -3.040 1.00 0.00 C ATOM 382 CG1 VAL A 27 14.691 -4.384 -3.346 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.955 -5.871 -1.773 1.00 0.00 C ATOM 0 H VAL A 27 12.166 -6.476 -4.096 1.00 0.00 H new ATOM 0 HA VAL A 27 14.216 -7.747 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 27 15.726 -6.169 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 27 15.576 -3.752 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.140 -4.361 -4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.054 -4.013 -2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.820 -5.216 -1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.356 -5.545 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.293 -6.894 -1.607 1.00 0.00 H new ATOM 393 N SER A 28 12.142 -5.273 -2.070 1.00 0.00 N ATOM 394 CA SER A 28 11.243 -4.712 -1.068 1.00 0.00 C ATOM 395 C SER A 28 9.956 -5.525 -0.974 1.00 0.00 C ATOM 396 O SER A 28 9.490 -6.086 -1.966 1.00 0.00 O ATOM 397 CB SER A 28 10.916 -3.256 -1.403 1.00 0.00 C ATOM 398 OG SER A 28 12.098 -2.506 -1.624 1.00 0.00 O ATOM 0 H SER A 28 12.049 -4.860 -2.998 1.00 0.00 H new ATOM 0 HA SER A 28 11.747 -4.751 -0.103 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.285 -3.217 -2.291 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.346 -2.811 -0.587 1.00 0.00 H new ATOM 0 HG SER A 28 11.862 -1.579 -1.838 1.00 0.00 H new ATOM 404 N SER A 29 9.386 -5.584 0.225 1.00 0.00 N ATOM 405 CA SER A 29 8.152 -6.328 0.450 1.00 0.00 C ATOM 406 C SER A 29 7.470 -5.873 1.736 1.00 0.00 C ATOM 407 O SER A 29 7.870 -6.261 2.833 1.00 0.00 O ATOM 408 CB SER A 29 8.441 -7.829 0.515 1.00 0.00 C ATOM 409 OG SER A 29 9.365 -8.215 -0.487 1.00 0.00 O ATOM 0 H SER A 29 9.759 -5.125 1.056 1.00 0.00 H new ATOM 0 HA SER A 29 7.480 -6.131 -0.386 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.838 -8.084 1.498 1.00 0.00 H new ATOM 0 HB3 SER A 29 7.513 -8.387 0.392 1.00 0.00 H new ATOM 0 HG SER A 29 9.239 -7.655 -1.282 1.00 0.00 H new ATOM 415 N HIS A 30 6.438 -5.048 1.592 1.00 0.00 N ATOM 416 CA HIS A 30 5.700 -4.539 2.743 1.00 0.00 C ATOM 417 C HIS A 30 4.301 -5.143 2.806 1.00 0.00 C ATOM 418 O HIS A 30 3.736 -5.312 3.887 1.00 0.00 O ATOM 419 CB HIS A 30 5.607 -3.013 2.680 1.00 0.00 C ATOM 420 CG HIS A 30 6.940 -2.333 2.643 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.294 -1.323 3.514 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.010 -2.523 1.835 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.523 -0.921 3.241 1.00 0.00 C ATOM 424 NE2 HIS A 30 8.979 -1.633 2.228 1.00 0.00 N ATOM 0 H HIS A 30 6.094 -4.718 0.690 1.00 0.00 H new ATOM 0 HA HIS A 30 6.240 -4.828 3.645 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.038 -2.728 1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.050 -2.655 3.546 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.700 -0.946 4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.087 -3.241 1.032 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.063 -0.142 3.759 1.00 0.00 H new ATOM 433 N TYR A 31 3.746 -5.466 1.642 1.00 0.00 N ATOM 434 CA TYR A 31 2.412 -6.050 1.566 1.00 0.00 C ATOM 435 C TYR A 31 1.365 -5.086 2.114 1.00 0.00 C ATOM 436 O TYR A 31 1.387 -4.736 3.294 1.00 0.00 O ATOM 437 CB TYR A 31 2.364 -7.369 2.341 1.00 0.00 C ATOM 438 CG TYR A 31 2.693 -8.580 1.498 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.646 -9.502 1.914 1.00 0.00 C ATOM 440 CD2 TYR A 31 2.052 -8.802 0.286 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.950 -10.610 1.146 1.00 0.00 C ATOM 442 CE2 TYR A 31 2.350 -9.907 -0.487 1.00 0.00 C ATOM 443 CZ TYR A 31 3.299 -10.808 -0.053 1.00 0.00 C ATOM 444 OH TYR A 31 3.599 -11.910 -0.820 1.00 0.00 O ATOM 0 H TYR A 31 4.200 -5.333 0.738 1.00 0.00 H new ATOM 0 HA TYR A 31 2.187 -6.245 0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.064 -7.316 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.369 -7.494 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.157 -9.350 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.308 -8.099 -0.058 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.694 -11.317 1.483 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.842 -10.065 -1.427 1.00 0.00 H new ATOM 0 HH TYR A 31 3.052 -11.902 -1.633 1.00 0.00 H new ATOM 454 N CYS A 32 0.448 -4.662 1.250 1.00 0.00 N ATOM 455 CA CYS A 32 -0.607 -3.739 1.648 1.00 0.00 C ATOM 456 C CYS A 32 -1.790 -4.493 2.245 1.00 0.00 C ATOM 457 O CYS A 32 -2.234 -5.503 1.699 1.00 0.00 O ATOM 458 CB CYS A 32 -1.068 -2.910 0.448 1.00 0.00 C ATOM 459 SG CYS A 32 -1.871 -1.337 0.895 1.00 0.00 S ATOM 0 H CYS A 32 0.415 -4.943 0.270 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.204 -3.070 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.207 -2.699 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.763 -3.504 -0.145 1.00 0.00 H new ATOM 464 N THR A 33 -2.299 -3.995 3.367 1.00 0.00 N ATOM 465 CA THR A 33 -3.433 -4.623 4.035 1.00 0.00 C ATOM 466 C THR A 33 -4.755 -4.025 3.558 1.00 0.00 C ATOM 467 O THR A 33 -5.803 -4.258 4.162 1.00 0.00 O ATOM 468 CB THR A 33 -3.308 -4.465 5.551 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.647 -3.148 5.948 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.917 -4.757 6.071 1.00 0.00 C ATOM 0 H THR A 33 -1.945 -3.159 3.832 1.00 0.00 H new ATOM 0 HA THR A 33 -3.426 -5.683 3.782 1.00 0.00 H new ATOM 0 HB THR A 33 -3.997 -5.195 5.975 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.562 -3.068 6.921 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.898 -4.626 7.153 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.645 -5.783 5.825 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.205 -4.072 5.610 1.00 0.00 H new ATOM 478 N GLY A 34 -4.705 -3.255 2.472 1.00 0.00 N ATOM 479 CA GLY A 34 -5.909 -2.640 1.938 1.00 0.00 C ATOM 480 C GLY A 34 -6.742 -1.955 3.005 1.00 0.00 C ATOM 481 O GLY A 34 -7.960 -2.123 3.053 1.00 0.00 O ATOM 0 H GLY A 34 -3.852 -3.047 1.953 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.632 -1.911 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.513 -3.402 1.446 1.00 0.00 H new ATOM 485 N ARG A 35 -6.084 -1.181 3.863 1.00 0.00 N ATOM 486 CA ARG A 35 -6.774 -0.471 4.934 1.00 0.00 C ATOM 487 C ARG A 35 -6.208 0.933 5.114 1.00 0.00 C ATOM 488 O ARG A 35 -6.954 1.905 5.226 1.00 0.00 O ATOM 489 CB ARG A 35 -6.663 -1.251 6.245 1.00 0.00 C ATOM 490 CG ARG A 35 -7.773 -2.270 6.442 1.00 0.00 C ATOM 491 CD ARG A 35 -7.271 -3.505 7.173 1.00 0.00 C ATOM 492 NE ARG A 35 -6.486 -3.161 8.356 1.00 0.00 N ATOM 493 CZ ARG A 35 -5.662 -4.006 8.971 1.00 0.00 C ATOM 494 NH1 ARG A 35 -5.512 -5.244 8.519 1.00 0.00 N ATOM 495 NH2 ARG A 35 -4.985 -3.611 10.041 1.00 0.00 N ATOM 0 H ARG A 35 -5.076 -1.030 3.837 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.825 -0.384 4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.701 -1.764 6.273 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.674 -0.548 7.078 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.588 -1.817 7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.179 -2.559 5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.120 -4.121 7.468 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.662 -4.104 6.496 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.575 -2.217 8.733 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.030 -5.553 7.696 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.879 -5.887 8.994 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.096 -2.660 10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.353 -4.258 10.513 1.00 0.00 H new ATOM 509 N SER A 36 -4.885 1.028 5.144 1.00 0.00 N ATOM 510 CA SER A 36 -4.214 2.312 5.314 1.00 0.00 C ATOM 511 C SER A 36 -3.180 2.538 4.215 1.00 0.00 C ATOM 512 O SER A 36 -2.576 1.591 3.713 1.00 0.00 O ATOM 513 CB SER A 36 -3.540 2.381 6.685 1.00 0.00 C ATOM 514 OG SER A 36 -4.421 2.913 7.660 1.00 0.00 O ATOM 0 H SER A 36 -4.254 0.231 5.053 1.00 0.00 H new ATOM 0 HA SER A 36 -4.967 3.097 5.246 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.218 1.384 6.986 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.645 3.000 6.623 1.00 0.00 H new ATOM 0 HG SER A 36 -3.967 2.945 8.528 1.00 0.00 H new ATOM 520 N CYS A 37 -2.981 3.800 3.849 1.00 0.00 N ATOM 521 CA CYS A 37 -2.019 4.154 2.811 1.00 0.00 C ATOM 522 C CYS A 37 -0.585 4.027 3.322 1.00 0.00 C ATOM 523 O CYS A 37 0.357 3.940 2.535 1.00 0.00 O ATOM 524 CB CYS A 37 -2.272 5.579 2.317 1.00 0.00 C ATOM 525 SG CYS A 37 -2.244 5.753 0.503 1.00 0.00 S ATOM 0 H CYS A 37 -3.473 4.595 4.256 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.150 3.459 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.240 5.914 2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.519 6.240 2.746 1.00 0.00 H new ATOM 530 N GLU A 38 -0.424 4.018 4.643 1.00 0.00 N ATOM 531 CA GLU A 38 0.896 3.903 5.250 1.00 0.00 C ATOM 532 C GLU A 38 1.356 2.449 5.282 1.00 0.00 C ATOM 533 O GLU A 38 1.012 1.699 6.196 1.00 0.00 O ATOM 534 CB GLU A 38 0.880 4.476 6.668 1.00 0.00 C ATOM 535 CG GLU A 38 1.135 5.974 6.722 1.00 0.00 C ATOM 536 CD GLU A 38 1.867 6.396 7.981 1.00 0.00 C ATOM 537 OE1 GLU A 38 1.716 7.566 8.391 1.00 0.00 O ATOM 538 OE2 GLU A 38 2.590 5.556 8.557 1.00 0.00 O ATOM 0 H GLU A 38 -1.191 4.089 5.311 1.00 0.00 H new ATOM 0 HA GLU A 38 1.598 4.474 4.643 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.086 4.264 7.126 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.635 3.966 7.266 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.718 6.271 5.850 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.184 6.503 6.665 1.00 0.00 H new ATOM 545 N CYS A 39 2.134 2.057 4.279 1.00 0.00 N ATOM 546 CA CYS A 39 2.641 0.692 4.193 1.00 0.00 C ATOM 547 C CYS A 39 3.496 0.352 5.413 1.00 0.00 C ATOM 548 O CYS A 39 4.185 1.214 5.957 1.00 0.00 O ATOM 549 CB CYS A 39 3.460 0.510 2.912 1.00 0.00 C ATOM 550 SG CYS A 39 2.876 -0.844 1.841 1.00 0.00 S ATOM 0 H CYS A 39 2.427 2.665 3.514 1.00 0.00 H new ATOM 0 HA CYS A 39 1.788 0.013 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.440 1.441 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.499 0.323 3.182 1.00 0.00 H new ATOM 555 N PRO A 40 3.461 -0.916 5.861 1.00 0.00 N ATOM 556 CA PRO A 40 4.237 -1.363 7.023 1.00 0.00 C ATOM 557 C PRO A 40 5.733 -1.422 6.732 1.00 0.00 C ATOM 558 O PRO A 40 6.160 -2.023 5.746 1.00 0.00 O ATOM 559 CB PRO A 40 3.689 -2.764 7.297 1.00 0.00 C ATOM 560 CG PRO A 40 3.178 -3.235 5.980 1.00 0.00 C ATOM 561 CD PRO A 40 2.666 -2.011 5.272 1.00 0.00 C ATOM 0 HA PRO A 40 4.139 -0.680 7.867 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.466 -3.425 7.679 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.895 -2.740 8.044 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.968 -3.717 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.385 -3.971 6.110 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.813 -2.079 4.194 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.599 -1.867 5.439 1.00 0.00 H new ATOM 569 N SER A 41 6.524 -0.795 7.596 1.00 0.00 N ATOM 570 CA SER A 41 7.972 -0.777 7.432 1.00 0.00 C ATOM 571 C SER A 41 8.548 -2.186 7.523 1.00 0.00 C ATOM 572 O SER A 41 9.547 -2.502 6.877 1.00 0.00 O ATOM 573 CB SER A 41 8.615 0.118 8.493 1.00 0.00 C ATOM 574 OG SER A 41 8.639 -0.523 9.756 1.00 0.00 O ATOM 0 H SER A 41 6.186 -0.293 8.417 1.00 0.00 H new ATOM 0 HA SER A 41 8.195 -0.376 6.443 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.631 0.372 8.191 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.061 1.054 8.567 1.00 0.00 H new ATOM 0 HG SER A 41 9.056 0.069 10.416 1.00 0.00 H new ATOM 580 N TYR A 42 7.911 -3.029 8.329 1.00 0.00 N ATOM 581 CA TYR A 42 8.360 -4.406 8.505 1.00 0.00 C ATOM 582 C TYR A 42 7.849 -5.294 7.373 1.00 0.00 C ATOM 583 O TYR A 42 6.782 -5.045 6.811 1.00 0.00 O ATOM 584 CB TYR A 42 7.883 -4.952 9.852 1.00 0.00 C ATOM 585 CG TYR A 42 6.378 -5.030 9.976 1.00 0.00 C ATOM 586 CD1 TYR A 42 5.677 -6.125 9.486 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.659 -4.008 10.583 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.302 -6.199 9.597 1.00 0.00 C ATOM 589 CE2 TYR A 42 4.283 -4.076 10.698 1.00 0.00 C ATOM 590 CZ TYR A 42 3.610 -5.173 10.204 1.00 0.00 C ATOM 591 OH TYR A 42 2.240 -5.243 10.317 1.00 0.00 O ATOM 0 H TYR A 42 7.082 -2.783 8.871 1.00 0.00 H new ATOM 0 HA TYR A 42 9.450 -4.412 8.484 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.303 -5.947 10.001 1.00 0.00 H new ATOM 0 HB3 TYR A 42 8.272 -4.319 10.649 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.216 -6.931 9.011 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.183 -3.147 10.971 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.772 -7.057 9.210 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.738 -3.273 11.173 1.00 0.00 H new ATOM 0 HH TYR A 42 1.908 -4.440 10.770 1.00 0.00 H new ATOM 601 N PRO A 43 8.608 -6.346 7.022 1.00 0.00 N ATOM 602 CA PRO A 43 8.227 -7.273 5.951 1.00 0.00 C ATOM 603 C PRO A 43 7.033 -8.140 6.335 1.00 0.00 C ATOM 604 O PRO A 43 7.019 -8.761 7.397 1.00 0.00 O ATOM 605 CB PRO A 43 9.476 -8.135 5.765 1.00 0.00 C ATOM 606 CG PRO A 43 10.173 -8.083 7.080 1.00 0.00 C ATOM 607 CD PRO A 43 9.895 -6.715 7.641 1.00 0.00 C ATOM 0 HA PRO A 43 7.919 -6.747 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.214 -9.158 5.496 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.109 -7.748 4.966 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.805 -8.861 7.748 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.244 -8.246 6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.827 -6.733 8.729 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.683 -6.007 7.383 1.00 0.00 H new ATOM 615 N GLY A 44 6.031 -8.178 5.462 1.00 0.00 N ATOM 616 CA GLY A 44 4.846 -8.972 5.728 1.00 0.00 C ATOM 617 C GLY A 44 3.691 -8.137 6.244 1.00 0.00 C ATOM 618 O GLY A 44 3.947 -7.155 6.972 1.00 0.00 O ATOM 619 OXT GLY A 44 2.530 -8.464 5.919 1.00 0.00 O ATOM 0 H GLY A 44 6.019 -7.673 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.542 -9.482 4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.087 -9.744 6.459 1.00 0.00 H new