USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 28:sc= 0.444 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0865 K(o=-0.087,f=-1.8!) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -0.449 (180deg=-0.732) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 99:sc= 0.264 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0854 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -119:sc= 1.21 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0585 X(o=-0.059,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0897 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 11.953 9.251 -3.165 1.00 0.00 N ATOM 43 CA CYS A 4 10.989 8.498 -3.958 1.00 0.00 C ATOM 44 C CYS A 4 10.069 7.677 -3.059 1.00 0.00 C ATOM 45 O CYS A 4 10.065 7.844 -1.840 1.00 0.00 O ATOM 46 CB CYS A 4 11.714 7.580 -4.944 1.00 0.00 C ATOM 47 SG CYS A 4 10.975 7.546 -6.609 1.00 0.00 S ATOM 0 HA CYS A 4 10.380 9.209 -4.517 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.753 7.900 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.723 6.567 -4.541 1.00 0.00 H new ATOM 52 N THR A 5 9.291 6.790 -3.670 1.00 0.00 N ATOM 53 CA THR A 5 8.367 5.942 -2.926 1.00 0.00 C ATOM 54 C THR A 5 8.517 4.481 -3.336 1.00 0.00 C ATOM 55 O THR A 5 8.267 4.119 -4.485 1.00 0.00 O ATOM 56 CB THR A 5 6.926 6.401 -3.152 1.00 0.00 C ATOM 57 OG1 THR A 5 6.602 6.376 -4.531 1.00 0.00 O ATOM 58 CG2 THR A 5 6.657 7.801 -2.643 1.00 0.00 C ATOM 0 H THR A 5 9.282 6.640 -4.679 1.00 0.00 H new ATOM 0 HA THR A 5 8.607 6.029 -1.866 1.00 0.00 H new ATOM 0 HB THR A 5 6.309 5.702 -2.588 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.138 5.690 -4.981 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.617 8.064 -2.835 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.850 7.842 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.310 8.507 -3.156 1.00 0.00 H new ATOM 66 N THR A 6 8.927 3.645 -2.387 1.00 0.00 N ATOM 67 CA THR A 6 9.111 2.222 -2.650 1.00 0.00 C ATOM 68 C THR A 6 8.400 1.379 -1.596 1.00 0.00 C ATOM 69 O THR A 6 8.470 1.671 -0.403 1.00 0.00 O ATOM 70 CB THR A 6 10.600 1.875 -2.677 1.00 0.00 C ATOM 71 OG1 THR A 6 11.355 2.948 -3.214 1.00 0.00 O ATOM 72 CG2 THR A 6 10.912 0.640 -3.495 1.00 0.00 C ATOM 0 H THR A 6 9.138 3.928 -1.430 1.00 0.00 H new ATOM 0 HA THR A 6 8.676 1.998 -3.624 1.00 0.00 H new ATOM 0 HB THR A 6 10.871 1.682 -1.639 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.305 2.708 -3.221 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.985 0.450 -3.472 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.383 -0.216 -3.077 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.593 0.796 -4.525 1.00 0.00 H new ATOM 80 N GLY A 7 7.717 0.331 -2.046 1.00 0.00 N ATOM 81 CA GLY A 7 7.004 -0.538 -1.129 1.00 0.00 C ATOM 82 C GLY A 7 5.935 -1.363 -1.823 1.00 0.00 C ATOM 83 O GLY A 7 5.883 -1.406 -3.052 1.00 0.00 O ATOM 0 H GLY A 7 7.645 0.069 -3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.714 -1.206 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.543 0.065 -0.347 1.00 0.00 H new ATOM 87 N PRO A 8 5.062 -2.036 -1.054 1.00 0.00 N ATOM 88 CA PRO A 8 3.990 -2.864 -1.616 1.00 0.00 C ATOM 89 C PRO A 8 2.881 -2.031 -2.250 1.00 0.00 C ATOM 90 O PRO A 8 2.173 -2.499 -3.142 1.00 0.00 O ATOM 91 CB PRO A 8 3.457 -3.624 -0.400 1.00 0.00 C ATOM 92 CG PRO A 8 3.763 -2.741 0.760 1.00 0.00 C ATOM 93 CD PRO A 8 5.051 -2.042 0.421 1.00 0.00 C ATOM 0 HA PRO A 8 4.352 -3.509 -2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.386 -3.808 -0.486 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.940 -4.596 -0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.961 -2.022 0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.864 -3.322 1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.078 -1.031 0.827 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.913 -2.571 0.827 1.00 0.00 H new ATOM 101 N CYS A 9 2.734 -0.794 -1.785 1.00 0.00 N ATOM 102 CA CYS A 9 1.709 0.102 -2.309 1.00 0.00 C ATOM 103 C CYS A 9 2.292 1.051 -3.352 1.00 0.00 C ATOM 104 O CYS A 9 1.813 2.172 -3.523 1.00 0.00 O ATOM 105 CB CYS A 9 1.072 0.901 -1.168 1.00 0.00 C ATOM 106 SG CYS A 9 -0.632 0.396 -0.768 1.00 0.00 S ATOM 0 H CYS A 9 3.311 -0.390 -1.047 1.00 0.00 H new ATOM 0 HA CYS A 9 0.942 -0.505 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.690 0.796 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.073 1.958 -1.434 1.00 0.00 H new ATOM 111 N CYS A 10 3.328 0.594 -4.050 1.00 0.00 N ATOM 112 CA CYS A 10 3.973 1.403 -5.078 1.00 0.00 C ATOM 113 C CYS A 10 5.084 0.620 -5.769 1.00 0.00 C ATOM 114 O CYS A 10 6.027 0.159 -5.125 1.00 0.00 O ATOM 115 CB CYS A 10 4.541 2.686 -4.467 1.00 0.00 C ATOM 116 SG CYS A 10 5.879 2.408 -3.261 1.00 0.00 S ATOM 0 H CYS A 10 3.738 -0.331 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 10 3.221 1.666 -5.822 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.916 3.322 -5.269 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.734 3.231 -3.978 1.00 0.00 H new ATOM 121 N ARG A 11 4.966 0.472 -7.085 1.00 0.00 N ATOM 122 CA ARG A 11 5.961 -0.256 -7.865 1.00 0.00 C ATOM 123 C ARG A 11 6.664 0.671 -8.851 1.00 0.00 C ATOM 124 O ARG A 11 6.020 1.460 -9.543 1.00 0.00 O ATOM 125 CB ARG A 11 5.301 -1.414 -8.617 1.00 0.00 C ATOM 126 CG ARG A 11 6.178 -2.652 -8.717 1.00 0.00 C ATOM 127 CD ARG A 11 5.393 -3.850 -9.224 1.00 0.00 C ATOM 128 NE ARG A 11 6.259 -4.848 -9.848 1.00 0.00 N ATOM 129 CZ ARG A 11 6.994 -5.723 -9.165 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.971 -5.726 -7.838 1.00 0.00 N ATOM 131 NH2 ARG A 11 7.754 -6.596 -9.811 1.00 0.00 N ATOM 0 H ARG A 11 4.192 0.846 -7.633 1.00 0.00 H new ATOM 0 HA ARG A 11 6.705 -0.656 -7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.370 -1.678 -8.116 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.039 -1.082 -9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.015 -2.454 -9.387 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.601 -2.880 -7.738 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.853 -4.307 -8.395 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.647 -3.516 -9.945 1.00 0.00 H new ATOM 0 HE ARG A 11 6.303 -4.876 -10.867 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.388 -5.056 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.536 -6.399 -7.320 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.775 -6.597 -10.831 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.317 -7.267 -9.288 1.00 0.00 H new ATOM 145 N GLN A 12 7.987 0.570 -8.910 1.00 0.00 N ATOM 146 CA GLN A 12 8.778 1.399 -9.812 1.00 0.00 C ATOM 147 C GLN A 12 8.596 2.879 -9.490 1.00 0.00 C ATOM 148 O GLN A 12 8.502 3.714 -10.390 1.00 0.00 O ATOM 149 CB GLN A 12 8.384 1.127 -11.265 1.00 0.00 C ATOM 150 CG GLN A 12 9.068 -0.091 -11.863 1.00 0.00 C ATOM 151 CD GLN A 12 10.448 0.224 -12.407 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.896 1.370 -12.369 1.00 0.00 O ATOM 153 NE2 GLN A 12 11.129 -0.795 -12.918 1.00 0.00 N ATOM 0 H GLN A 12 8.535 -0.078 -8.344 1.00 0.00 H new ATOM 0 HA GLN A 12 9.829 1.143 -9.675 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.304 0.991 -11.320 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.626 2.002 -11.868 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.150 -0.867 -11.102 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.449 -0.494 -12.664 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.718 -1.729 -12.929 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.063 -0.644 -13.300 1.00 0.00 H new ATOM 162 N CYS A 13 8.546 3.197 -8.201 1.00 0.00 N ATOM 163 CA CYS A 13 8.375 4.577 -7.760 1.00 0.00 C ATOM 164 C CYS A 13 7.052 5.148 -8.260 1.00 0.00 C ATOM 165 O CYS A 13 6.943 6.344 -8.530 1.00 0.00 O ATOM 166 CB CYS A 13 9.537 5.440 -8.254 1.00 0.00 C ATOM 167 SG CYS A 13 10.921 5.571 -7.075 1.00 0.00 S ATOM 0 H CYS A 13 8.621 2.518 -7.443 1.00 0.00 H new ATOM 0 HA CYS A 13 8.364 4.585 -6.670 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.910 5.026 -9.191 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.165 6.441 -8.473 1.00 0.00 H new ATOM 172 N LYS A 14 6.049 4.284 -8.381 1.00 0.00 N ATOM 173 CA LYS A 14 4.732 4.702 -8.848 1.00 0.00 C ATOM 174 C LYS A 14 3.654 4.339 -7.833 1.00 0.00 C ATOM 175 O LYS A 14 3.409 3.162 -7.566 1.00 0.00 O ATOM 176 CB LYS A 14 4.417 4.054 -10.198 1.00 0.00 C ATOM 177 CG LYS A 14 3.383 4.814 -11.011 1.00 0.00 C ATOM 178 CD LYS A 14 3.390 4.379 -12.468 1.00 0.00 C ATOM 179 CE LYS A 14 2.335 3.319 -12.738 1.00 0.00 C ATOM 180 NZ LYS A 14 2.364 2.234 -11.718 1.00 0.00 N ATOM 0 H LYS A 14 6.123 3.291 -8.162 1.00 0.00 H new ATOM 0 HA LYS A 14 4.743 5.785 -8.967 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.337 3.976 -10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.059 3.038 -10.029 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.393 4.650 -10.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.584 5.884 -10.949 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.211 5.243 -13.108 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.374 3.989 -12.728 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.349 3.783 -12.747 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.495 2.891 -13.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.766 1.444 -12.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.341 1.900 -11.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.005 2.599 -10.813 1.00 0.00 H new ATOM 194 N LEU A 15 3.011 5.357 -7.270 1.00 0.00 N ATOM 195 CA LEU A 15 1.958 5.145 -6.283 1.00 0.00 C ATOM 196 C LEU A 15 0.812 4.333 -6.877 1.00 0.00 C ATOM 197 O LEU A 15 0.450 4.509 -8.041 1.00 0.00 O ATOM 198 CB LEU A 15 1.436 6.488 -5.767 1.00 0.00 C ATOM 199 CG LEU A 15 2.105 6.995 -4.489 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.177 8.514 -4.491 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.356 6.496 -3.263 1.00 0.00 C ATOM 0 H LEU A 15 3.201 6.337 -7.480 1.00 0.00 H new ATOM 0 HA LEU A 15 2.382 4.584 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.567 7.236 -6.549 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.365 6.399 -5.587 1.00 0.00 H new ATOM 0 HG LEU A 15 3.122 6.604 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.656 8.857 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.757 8.850 -5.351 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.170 8.926 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.845 6.866 -2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.328 6.858 -3.292 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.357 5.406 -3.255 1.00 0.00 H new ATOM 213 N LYS A 16 0.244 3.442 -6.070 1.00 0.00 N ATOM 214 CA LYS A 16 -0.862 2.603 -6.516 1.00 0.00 C ATOM 215 C LYS A 16 -2.198 3.317 -6.325 1.00 0.00 C ATOM 216 O LYS A 16 -2.309 4.236 -5.514 1.00 0.00 O ATOM 217 CB LYS A 16 -0.864 1.278 -5.751 1.00 0.00 C ATOM 218 CG LYS A 16 0.200 0.300 -6.225 1.00 0.00 C ATOM 219 CD LYS A 16 -0.319 -1.129 -6.231 1.00 0.00 C ATOM 220 CE LYS A 16 0.746 -2.110 -5.769 1.00 0.00 C ATOM 221 NZ LYS A 16 0.699 -3.384 -6.539 1.00 0.00 N ATOM 0 H LYS A 16 0.532 3.283 -5.104 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.728 2.401 -7.579 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.713 1.480 -4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.844 0.812 -5.851 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.526 0.574 -7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.073 0.368 -5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.191 -1.203 -5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.648 -1.394 -7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.731 -1.655 -5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.609 -2.321 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.441 -4.026 -6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.232 -3.831 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.855 -3.186 -7.548 1.00 0.00 H new ATOM 235 N PRO A 17 -3.234 2.901 -7.074 1.00 0.00 N ATOM 236 CA PRO A 17 -4.567 3.506 -6.983 1.00 0.00 C ATOM 237 C PRO A 17 -5.223 3.259 -5.629 1.00 0.00 C ATOM 238 O PRO A 17 -5.067 2.191 -5.037 1.00 0.00 O ATOM 239 CB PRO A 17 -5.358 2.809 -8.094 1.00 0.00 C ATOM 240 CG PRO A 17 -4.639 1.526 -8.331 1.00 0.00 C ATOM 241 CD PRO A 17 -3.188 1.811 -8.066 1.00 0.00 C ATOM 0 HA PRO A 17 -4.527 4.590 -7.089 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.391 2.633 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.389 3.417 -8.998 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.010 0.743 -7.670 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.788 1.178 -9.353 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.670 0.934 -7.677 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.665 2.114 -8.973 1.00 0.00 H new ATOM 249 N ALA A 18 -5.957 4.255 -5.143 1.00 0.00 N ATOM 250 CA ALA A 18 -6.637 4.146 -3.858 1.00 0.00 C ATOM 251 C ALA A 18 -7.620 2.980 -3.853 1.00 0.00 C ATOM 252 O ALA A 18 -8.639 3.011 -4.543 1.00 0.00 O ATOM 253 CB ALA A 18 -7.357 5.446 -3.531 1.00 0.00 C ATOM 0 H ALA A 18 -6.096 5.146 -5.620 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.885 3.956 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.861 5.351 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.634 6.260 -3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.093 5.659 -4.306 1.00 0.00 H new ATOM 259 N GLY A 19 -7.306 1.952 -3.072 1.00 0.00 N ATOM 260 CA GLY A 19 -8.171 0.789 -2.991 1.00 0.00 C ATOM 261 C GLY A 19 -7.525 -0.459 -3.562 1.00 0.00 C ATOM 262 O GLY A 19 -8.217 -1.380 -3.996 1.00 0.00 O ATOM 0 H GLY A 19 -6.468 1.903 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.438 0.611 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.098 0.992 -3.528 1.00 0.00 H new ATOM 266 N THR A 20 -6.196 -0.490 -3.561 1.00 0.00 N ATOM 267 CA THR A 20 -5.459 -1.636 -4.083 1.00 0.00 C ATOM 268 C THR A 20 -5.135 -2.626 -2.969 1.00 0.00 C ATOM 269 O THR A 20 -5.205 -2.291 -1.787 1.00 0.00 O ATOM 270 CB THR A 20 -4.169 -1.173 -4.760 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.432 -0.128 -5.679 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.458 -2.278 -5.512 1.00 0.00 C ATOM 0 H THR A 20 -5.608 0.264 -3.205 1.00 0.00 H new ATOM 0 HA THR A 20 -6.088 -2.137 -4.819 1.00 0.00 H new ATOM 0 HB THR A 20 -3.524 -0.833 -3.950 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.224 0.734 -5.262 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.551 -1.882 -5.969 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.196 -3.079 -4.820 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.114 -2.670 -6.289 1.00 0.00 H new ATOM 280 N THR A 21 -4.781 -3.848 -3.355 1.00 0.00 N ATOM 281 CA THR A 21 -4.445 -4.887 -2.389 1.00 0.00 C ATOM 282 C THR A 21 -3.074 -4.634 -1.771 1.00 0.00 C ATOM 283 O THR A 21 -2.045 -4.845 -2.413 1.00 0.00 O ATOM 284 CB THR A 21 -4.470 -6.262 -3.058 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.050 -6.170 -4.408 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.838 -6.909 -3.046 1.00 0.00 C ATOM 0 H THR A 21 -4.720 -4.142 -4.330 1.00 0.00 H new ATOM 0 HA THR A 21 -5.191 -4.864 -1.594 1.00 0.00 H new ATOM 0 HB THR A 21 -3.789 -6.880 -2.473 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.071 -7.060 -4.818 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.785 -7.881 -3.536 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.170 -7.039 -2.016 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.546 -6.273 -3.577 1.00 0.00 H new ATOM 294 N CYS A 22 -3.068 -4.181 -0.522 1.00 0.00 N ATOM 295 CA CYS A 22 -1.823 -3.899 0.183 1.00 0.00 C ATOM 296 C CYS A 22 -0.963 -5.153 0.293 1.00 0.00 C ATOM 297 O CYS A 22 0.113 -5.234 -0.300 1.00 0.00 O ATOM 298 CB CYS A 22 -2.116 -3.344 1.578 1.00 0.00 C ATOM 299 SG CYS A 22 -0.667 -2.618 2.410 1.00 0.00 S ATOM 0 H CYS A 22 -3.911 -4.001 0.023 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.273 -3.152 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.894 -2.585 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.515 -4.146 2.200 1.00 0.00 H new ATOM 304 N TRP A 23 -1.445 -6.130 1.054 1.00 0.00 N ATOM 305 CA TRP A 23 -0.720 -7.382 1.241 1.00 0.00 C ATOM 306 C TRP A 23 -1.686 -8.547 1.431 1.00 0.00 C ATOM 307 O TRP A 23 -2.280 -8.706 2.497 1.00 0.00 O ATOM 308 CB TRP A 23 0.216 -7.278 2.447 1.00 0.00 C ATOM 309 CG TRP A 23 1.522 -7.985 2.247 1.00 0.00 C ATOM 310 CD1 TRP A 23 2.318 -7.937 1.139 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.183 -8.845 3.181 1.00 0.00 C ATOM 312 NE1 TRP A 23 3.434 -8.716 1.327 1.00 0.00 N ATOM 313 CE2 TRP A 23 3.375 -9.284 2.573 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.884 -9.287 4.473 1.00 0.00 C ATOM 315 CZ2 TRP A 23 4.265 -10.142 3.213 1.00 0.00 C ATOM 316 CZ3 TRP A 23 2.769 -10.139 5.107 1.00 0.00 C ATOM 317 CH2 TRP A 23 3.947 -10.558 4.477 1.00 0.00 C ATOM 0 H TRP A 23 -2.334 -6.079 1.551 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.128 -7.567 0.345 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.409 -6.226 2.659 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.283 -7.693 3.323 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.102 -7.370 0.246 1.00 0.00 H new ATOM 0 HE1 TRP A 23 4.185 -8.850 0.649 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.978 -8.969 4.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.174 -10.468 2.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.548 -10.487 6.105 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.618 -11.223 5.000 1.00 0.00 H new ATOM 328 N ARG A 24 -1.838 -9.359 0.390 1.00 0.00 N ATOM 329 CA ARG A 24 -2.732 -10.510 0.441 1.00 0.00 C ATOM 330 C ARG A 24 -1.947 -11.813 0.340 1.00 0.00 C ATOM 331 O ARG A 24 -1.611 -12.264 -0.755 1.00 0.00 O ATOM 332 CB ARG A 24 -3.762 -10.433 -0.687 1.00 0.00 C ATOM 333 CG ARG A 24 -4.780 -9.318 -0.508 1.00 0.00 C ATOM 334 CD ARG A 24 -6.076 -9.837 0.093 1.00 0.00 C ATOM 335 NE ARG A 24 -7.248 -9.183 -0.485 1.00 0.00 N ATOM 336 CZ ARG A 24 -7.749 -9.481 -1.681 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.185 -10.420 -2.430 1.00 0.00 N ATOM 338 NH2 ARG A 24 -8.818 -8.838 -2.131 1.00 0.00 N ATOM 0 H ARG A 24 -1.353 -9.241 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.251 -10.493 1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.241 -10.289 -1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.287 -11.386 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.363 -8.544 0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.986 -8.853 -1.472 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.145 -10.913 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.066 -9.676 1.171 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.709 -8.455 0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.362 -10.918 -2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.574 -10.644 -3.346 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.256 -8.115 -1.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.202 -9.066 -3.048 1.00 0.00 H new ATOM 352 N THR A 25 -1.659 -12.415 1.489 1.00 0.00 N ATOM 353 CA THR A 25 -0.913 -13.668 1.529 1.00 0.00 C ATOM 354 C THR A 25 -1.851 -14.853 1.733 1.00 0.00 C ATOM 355 O THR A 25 -1.649 -15.924 1.161 1.00 0.00 O ATOM 356 CB THR A 25 0.130 -13.629 2.647 1.00 0.00 C ATOM 357 OG1 THR A 25 -0.482 -13.364 3.896 1.00 0.00 O ATOM 358 CG2 THR A 25 1.202 -12.583 2.429 1.00 0.00 C ATOM 0 H THR A 25 -1.930 -12.056 2.404 1.00 0.00 H new ATOM 0 HA THR A 25 -0.405 -13.791 0.572 1.00 0.00 H new ATOM 0 HB THR A 25 0.598 -14.613 2.639 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.202 -13.345 4.598 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.909 -12.609 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.728 -12.790 1.497 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.742 -11.596 2.375 1.00 0.00 H new ATOM 366 N SER A 26 -2.876 -14.652 2.553 1.00 0.00 N ATOM 367 CA SER A 26 -3.849 -15.702 2.835 1.00 0.00 C ATOM 368 C SER A 26 -4.934 -15.199 3.780 1.00 0.00 C ATOM 369 O SER A 26 -6.111 -15.523 3.621 1.00 0.00 O ATOM 370 CB SER A 26 -3.154 -16.923 3.441 1.00 0.00 C ATOM 371 OG SER A 26 -4.097 -17.904 3.835 1.00 0.00 O ATOM 0 H SER A 26 -3.055 -13.771 3.035 1.00 0.00 H new ATOM 0 HA SER A 26 -4.317 -15.990 1.894 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.463 -17.350 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.561 -16.617 4.303 1.00 0.00 H new ATOM 0 HG SER A 26 -3.627 -18.674 4.218 1.00 0.00 H new ATOM 377 N VAL A 27 -4.528 -14.407 4.765 1.00 0.00 N ATOM 378 CA VAL A 27 -5.464 -13.857 5.739 1.00 0.00 C ATOM 379 C VAL A 27 -5.530 -12.337 5.642 1.00 0.00 C ATOM 380 O VAL A 27 -6.593 -11.740 5.815 1.00 0.00 O ATOM 381 CB VAL A 27 -5.074 -14.251 7.177 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.166 -13.848 8.156 1.00 0.00 C ATOM 383 CG2 VAL A 27 -4.793 -15.743 7.264 1.00 0.00 C ATOM 0 H VAL A 27 -3.557 -14.131 4.911 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.443 -14.276 5.507 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.163 -13.717 7.446 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.873 -14.134 9.166 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.313 -12.769 8.113 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.096 -14.352 7.892 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.519 -16.003 8.287 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.685 -16.299 6.975 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.973 -15.999 6.593 1.00 0.00 H new ATOM 387 N SER A 28 -4.389 -11.717 5.364 1.00 0.00 N ATOM 388 CA SER A 28 -4.317 -10.266 5.244 1.00 0.00 C ATOM 389 C SER A 28 -5.196 -9.770 4.100 1.00 0.00 C ATOM 390 O SER A 28 -5.464 -10.503 3.148 1.00 0.00 O ATOM 391 CB SER A 28 -2.870 -9.824 5.019 1.00 0.00 C ATOM 392 OG SER A 28 -2.776 -8.413 4.922 1.00 0.00 O ATOM 0 H SER A 28 -3.501 -12.197 5.217 1.00 0.00 H new ATOM 0 HA SER A 28 -4.683 -9.831 6.174 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.247 -10.177 5.841 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.485 -10.281 4.107 1.00 0.00 H new ATOM 0 HG SER A 28 -2.413 -8.169 4.045 1.00 0.00 H new ATOM 398 N SER A 29 -5.641 -8.522 4.201 1.00 0.00 N ATOM 399 CA SER A 29 -6.490 -7.928 3.175 1.00 0.00 C ATOM 400 C SER A 29 -6.789 -6.467 3.495 1.00 0.00 C ATOM 401 O SER A 29 -7.863 -6.139 4.000 1.00 0.00 O ATOM 402 CB SER A 29 -7.797 -8.713 3.048 1.00 0.00 C ATOM 403 OG SER A 29 -8.212 -9.220 4.304 1.00 0.00 O ATOM 0 H SER A 29 -5.428 -7.902 4.983 1.00 0.00 H new ATOM 0 HA SER A 29 -5.955 -7.971 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.574 -8.068 2.638 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.664 -9.536 2.346 1.00 0.00 H new ATOM 0 HG SER A 29 -9.050 -9.716 4.196 1.00 0.00 H new ATOM 409 N HIS A 30 -5.833 -5.594 3.198 1.00 0.00 N ATOM 410 CA HIS A 30 -5.994 -4.167 3.454 1.00 0.00 C ATOM 411 C HIS A 30 -6.202 -3.401 2.152 1.00 0.00 C ATOM 412 O HIS A 30 -6.276 -3.994 1.076 1.00 0.00 O ATOM 413 CB HIS A 30 -4.771 -3.619 4.192 1.00 0.00 C ATOM 414 CG HIS A 30 -4.889 -3.691 5.682 1.00 0.00 C ATOM 415 ND1 HIS A 30 -4.196 -2.857 6.534 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.627 -4.505 6.475 1.00 0.00 C ATOM 417 CE1 HIS A 30 -4.501 -3.156 7.785 1.00 0.00 C ATOM 418 NE2 HIS A 30 -5.367 -4.151 7.776 1.00 0.00 N ATOM 0 H HIS A 30 -4.938 -5.849 2.780 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.877 -4.033 4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.888 -4.176 3.878 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.614 -2.581 3.898 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.295 -5.287 6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -4.108 -2.668 8.665 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -5.777 -4.587 8.602 1.00 0.00 H new ATOM 427 N TYR A 31 -6.297 -2.080 2.258 1.00 0.00 N ATOM 428 CA TYR A 31 -6.498 -1.232 1.088 1.00 0.00 C ATOM 429 C TYR A 31 -5.606 0.004 1.154 1.00 0.00 C ATOM 430 O TYR A 31 -5.287 0.495 2.236 1.00 0.00 O ATOM 431 CB TYR A 31 -7.965 -0.812 0.982 1.00 0.00 C ATOM 432 CG TYR A 31 -8.882 -1.924 0.525 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.589 -2.670 -0.609 1.00 0.00 C ATOM 434 CD2 TYR A 31 -10.041 -2.227 1.229 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.425 -3.687 -1.030 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.882 -3.243 0.815 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.569 -3.969 -0.314 1.00 0.00 C ATOM 438 OH TYR A 31 -11.404 -4.981 -0.730 1.00 0.00 O ATOM 0 H TYR A 31 -6.238 -1.573 3.141 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.228 -1.807 0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.302 -0.451 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.046 0.023 0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.693 -2.452 -1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.289 -1.660 2.114 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.184 -4.257 -1.915 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.779 -3.467 1.373 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.164 -5.051 -0.116 1.00 0.00 H new ATOM 448 N CYS A 32 -5.208 0.503 -0.012 1.00 0.00 N ATOM 449 CA CYS A 32 -4.354 1.682 -0.088 1.00 0.00 C ATOM 450 C CYS A 32 -5.189 2.951 -0.223 1.00 0.00 C ATOM 451 O CYS A 32 -6.141 2.999 -1.001 1.00 0.00 O ATOM 452 CB CYS A 32 -3.388 1.563 -1.268 1.00 0.00 C ATOM 453 SG CYS A 32 -1.693 2.122 -0.902 1.00 0.00 S ATOM 0 H CYS A 32 -5.464 0.109 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.780 1.744 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.354 0.523 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.778 2.145 -2.103 1.00 0.00 H new ATOM 458 N THR A 33 -4.825 3.977 0.540 1.00 0.00 N ATOM 459 CA THR A 33 -5.541 5.247 0.504 1.00 0.00 C ATOM 460 C THR A 33 -5.214 6.022 -0.768 1.00 0.00 C ATOM 461 O THR A 33 -6.096 6.615 -1.390 1.00 0.00 O ATOM 462 CB THR A 33 -5.189 6.089 1.732 1.00 0.00 C ATOM 463 OG1 THR A 33 -5.924 7.300 1.737 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.720 6.443 1.813 1.00 0.00 C ATOM 0 H THR A 33 -4.039 3.954 1.190 1.00 0.00 H new ATOM 0 HA THR A 33 -6.610 5.033 0.512 1.00 0.00 H new ATOM 0 HB THR A 33 -5.445 5.469 2.591 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.686 7.824 2.530 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.538 7.040 2.707 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.128 5.529 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.434 7.015 0.930 1.00 0.00 H new ATOM 472 N GLY A 34 -3.941 6.012 -1.150 1.00 0.00 N ATOM 473 CA GLY A 34 -3.520 6.716 -2.347 1.00 0.00 C ATOM 474 C GLY A 34 -2.741 7.979 -2.035 1.00 0.00 C ATOM 475 O GLY A 34 -2.720 8.916 -2.833 1.00 0.00 O ATOM 0 H GLY A 34 -3.193 5.529 -0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.904 6.054 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.397 6.972 -2.942 1.00 0.00 H new ATOM 479 N ARG A 35 -2.100 8.006 -0.870 1.00 0.00 N ATOM 480 CA ARG A 35 -1.316 9.163 -0.455 1.00 0.00 C ATOM 481 C ARG A 35 0.170 8.825 -0.407 1.00 0.00 C ATOM 482 O ARG A 35 1.018 9.666 -0.705 1.00 0.00 O ATOM 483 CB ARG A 35 -1.783 9.657 0.916 1.00 0.00 C ATOM 484 CG ARG A 35 -3.186 10.244 0.906 1.00 0.00 C ATOM 485 CD ARG A 35 -3.341 11.340 1.949 1.00 0.00 C ATOM 486 NE ARG A 35 -4.192 10.921 3.060 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.774 10.162 4.070 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.518 9.736 4.115 1.00 0.00 N ATOM 489 NH2 ARG A 35 -4.615 9.828 5.040 1.00 0.00 N ATOM 0 H ARG A 35 -2.109 7.239 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.466 9.954 -1.189 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.750 8.827 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.085 10.412 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.405 10.648 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.913 9.454 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.359 11.620 2.330 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.766 12.228 1.481 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.165 11.229 3.062 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.866 9.990 3.373 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.204 9.155 4.892 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.581 10.153 5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.295 9.246 5.814 1.00 0.00 H new ATOM 503 N SER A 36 0.478 7.589 -0.031 1.00 0.00 N ATOM 504 CA SER A 36 1.862 7.138 0.057 1.00 0.00 C ATOM 505 C SER A 36 1.939 5.615 0.035 1.00 0.00 C ATOM 506 O SER A 36 0.919 4.931 0.119 1.00 0.00 O ATOM 507 CB SER A 36 2.516 7.676 1.331 1.00 0.00 C ATOM 508 OG SER A 36 3.916 7.457 1.316 1.00 0.00 O ATOM 0 H SER A 36 -0.213 6.881 0.218 1.00 0.00 H new ATOM 0 HA SER A 36 2.400 7.524 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.312 8.743 1.426 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.078 7.189 2.202 1.00 0.00 H new ATOM 0 HG SER A 36 4.311 7.811 2.140 1.00 0.00 H new ATOM 514 N CYS A 37 3.155 5.090 -0.077 1.00 0.00 N ATOM 515 CA CYS A 37 3.364 3.648 -0.108 1.00 0.00 C ATOM 516 C CYS A 37 3.127 3.033 1.268 1.00 0.00 C ATOM 517 O CYS A 37 2.694 1.886 1.380 1.00 0.00 O ATOM 518 CB CYS A 37 4.781 3.327 -0.586 1.00 0.00 C ATOM 519 SG CYS A 37 4.903 1.808 -1.585 1.00 0.00 S ATOM 0 H CYS A 37 4.010 5.642 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 37 2.646 3.218 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.154 4.166 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.433 3.231 0.282 1.00 0.00 H new ATOM 524 N GLU A 38 3.414 3.804 2.311 1.00 0.00 N ATOM 525 CA GLU A 38 3.231 3.336 3.680 1.00 0.00 C ATOM 526 C GLU A 38 1.767 3.004 3.950 1.00 0.00 C ATOM 527 O GLU A 38 0.938 3.899 4.115 1.00 0.00 O ATOM 528 CB GLU A 38 3.718 4.392 4.673 1.00 0.00 C ATOM 529 CG GLU A 38 5.214 4.333 4.939 1.00 0.00 C ATOM 530 CD GLU A 38 5.569 3.376 6.060 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.427 3.731 6.894 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.988 2.271 6.103 1.00 0.00 O ATOM 0 H GLU A 38 3.774 4.755 2.235 1.00 0.00 H new ATOM 0 HA GLU A 38 3.821 2.428 3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.464 5.381 4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.185 4.266 5.615 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.730 4.028 4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.574 5.331 5.190 1.00 0.00 H new ATOM 539 N CYS A 39 1.456 1.713 3.994 1.00 0.00 N ATOM 540 CA CYS A 39 0.091 1.263 4.244 1.00 0.00 C ATOM 541 C CYS A 39 -0.410 1.770 5.595 1.00 0.00 C ATOM 542 O CYS A 39 0.362 1.894 6.546 1.00 0.00 O ATOM 543 CB CYS A 39 0.020 -0.265 4.198 1.00 0.00 C ATOM 544 SG CYS A 39 -1.391 -0.916 3.247 1.00 0.00 S ATOM 0 H CYS A 39 2.130 0.960 3.860 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.550 1.672 3.463 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.944 -0.648 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.036 -0.646 5.218 1.00 0.00 H new ATOM 549 N PRO A 40 -1.717 2.069 5.699 1.00 0.00 N ATOM 550 CA PRO A 40 -2.316 2.564 6.943 1.00 0.00 C ATOM 551 C PRO A 40 -2.007 1.663 8.133 1.00 0.00 C ATOM 552 O PRO A 40 -1.373 0.618 7.985 1.00 0.00 O ATOM 553 CB PRO A 40 -3.818 2.557 6.645 1.00 0.00 C ATOM 554 CG PRO A 40 -3.910 2.674 5.163 1.00 0.00 C ATOM 555 CD PRO A 40 -2.711 1.950 4.616 1.00 0.00 C ATOM 0 HA PRO A 40 -1.927 3.544 7.218 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.288 1.640 7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.324 3.386 7.140 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.835 2.232 4.793 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.910 3.719 4.853 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.938 0.908 4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.354 2.404 3.692 1.00 0.00 H new ATOM 563 N SER A 41 -2.458 2.074 9.314 1.00 0.00 N ATOM 564 CA SER A 41 -2.229 1.303 10.531 1.00 0.00 C ATOM 565 C SER A 41 -3.528 0.680 11.032 1.00 0.00 C ATOM 566 O SER A 41 -3.522 -0.399 11.624 1.00 0.00 O ATOM 567 CB SER A 41 -1.625 2.194 11.618 1.00 0.00 C ATOM 568 OG SER A 41 -0.674 1.483 12.391 1.00 0.00 O ATOM 0 H SER A 41 -2.984 2.937 9.454 1.00 0.00 H new ATOM 0 HA SER A 41 -1.529 0.501 10.297 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.150 3.061 11.159 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.417 2.570 12.266 1.00 0.00 H new ATOM 0 HG SER A 41 -0.302 2.075 13.077 1.00 0.00 H new ATOM 574 N TYR A 42 -4.640 1.366 10.789 1.00 0.00 N ATOM 575 CA TYR A 42 -5.947 0.880 11.215 1.00 0.00 C ATOM 576 C TYR A 42 -6.524 -0.098 10.194 1.00 0.00 C ATOM 577 O TYR A 42 -6.189 -0.041 9.011 1.00 0.00 O ATOM 578 CB TYR A 42 -6.909 2.052 11.417 1.00 0.00 C ATOM 579 CG TYR A 42 -6.951 2.565 12.839 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.779 2.850 13.529 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.161 2.764 13.490 1.00 0.00 C ATOM 582 CE1 TYR A 42 -5.813 3.319 14.828 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.203 3.233 14.790 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.027 3.509 15.454 1.00 0.00 C ATOM 585 OH TYR A 42 -7.064 3.976 16.748 1.00 0.00 O ATOM 0 H TYR A 42 -4.662 2.260 10.299 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.821 0.355 12.162 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.619 2.867 10.754 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -7.912 1.743 11.122 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.826 2.703 13.042 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.084 2.549 12.973 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.893 3.536 15.351 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.152 3.382 15.283 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.996 4.055 17.041 1.00 0.00 H new