USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 58 CYS SG : rot 166:sc= -0.832 USER MOD Set 1.2: A 61 CYS SG : rot -64:sc= 0.204 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -4.75! K(o=-7.8!,f=-9.9) USER MOD Set 1.4: A 71 CYS SG : rot 66:sc= -2.43 USER MOD Set 1.5: A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 161:sc= -0.0295 (180deg=-0.268) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.42! K(o=-3.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 5.541 -6.852 -1.458 1.00 0.00 N ATOM 37 CA LEU A 57 5.350 -8.240 -1.073 1.00 0.00 C ATOM 38 C LEU A 57 4.338 -8.312 0.072 1.00 0.00 C ATOM 39 O LEU A 57 4.644 -7.931 1.201 1.00 0.00 O ATOM 40 CB LEU A 57 6.693 -8.896 -0.749 1.00 0.00 C ATOM 41 CG LEU A 57 6.703 -10.426 -0.719 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.702 -11.000 -1.724 1.00 0.00 C ATOM 43 CD2 LEU A 57 8.115 -10.970 -0.942 1.00 0.00 C ATOM 0 HA LEU A 57 4.935 -8.812 -1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.425 -8.562 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.028 -8.531 0.222 1.00 0.00 H new ATOM 0 HG LEU A 57 6.387 -10.750 0.272 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.729 -12.089 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.699 -10.652 -1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.964 -10.668 -2.729 1.00 0.00 H new ATOM 0 HD21 LEU A 57 8.094 -12.059 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.484 -10.637 -1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.775 -10.601 -0.157 1.00 0.00 H new ATOM 55 N CYS A 58 3.152 -8.803 -0.259 1.00 0.00 N ATOM 56 CA CYS A 58 2.093 -8.930 0.728 1.00 0.00 C ATOM 57 C CYS A 58 2.709 -9.448 2.029 1.00 0.00 C ATOM 58 O CYS A 58 2.970 -10.643 2.164 1.00 0.00 O ATOM 59 CB CYS A 58 0.963 -9.833 0.232 1.00 0.00 C ATOM 60 SG CYS A 58 -0.359 -9.932 1.493 1.00 0.00 S ATOM 0 H CYS A 58 2.901 -9.117 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 58 1.639 -7.955 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.558 -9.443 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 58 1.350 -10.830 0.020 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.427 -10.451 0.963 1.00 0.00 H new ATOM 65 N PRO A 59 2.928 -8.500 2.979 1.00 0.00 N ATOM 66 CA PRO A 59 3.508 -8.849 4.265 1.00 0.00 C ATOM 67 C PRO A 59 2.482 -9.554 5.156 1.00 0.00 C ATOM 68 O PRO A 59 2.779 -9.896 6.299 1.00 0.00 O ATOM 69 CB PRO A 59 3.994 -7.532 4.848 1.00 0.00 C ATOM 70 CG PRO A 59 3.258 -6.442 4.085 1.00 0.00 C ATOM 71 CD PRO A 59 2.630 -7.076 2.855 1.00 0.00 C ATOM 0 HA PRO A 59 4.331 -9.558 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 59 3.780 -7.475 5.915 1.00 0.00 H new ATOM 0 HB3 PRO A 59 5.073 -7.429 4.733 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.492 -5.987 4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.946 -5.648 3.796 1.00 0.00 H new ATOM 0 HD2 PRO A 59 1.555 -6.898 2.823 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.050 -6.662 1.938 1.00 0.00 H new ATOM 79 N ARG A 60 1.297 -9.750 4.598 1.00 0.00 N ATOM 80 CA ARG A 60 0.226 -10.408 5.327 1.00 0.00 C ATOM 81 C ARG A 60 0.337 -11.927 5.177 1.00 0.00 C ATOM 82 O ARG A 60 0.580 -12.635 6.153 1.00 0.00 O ATOM 83 CB ARG A 60 -1.145 -9.952 4.823 1.00 0.00 C ATOM 84 CG ARG A 60 -1.872 -9.126 5.886 1.00 0.00 C ATOM 85 CD ARG A 60 -3.036 -9.913 6.491 1.00 0.00 C ATOM 86 NE ARG A 60 -4.323 -9.374 5.995 1.00 0.00 N ATOM 87 CZ ARG A 60 -5.515 -9.661 6.536 1.00 0.00 C ATOM 88 NH1 ARG A 60 -5.592 -10.482 7.592 1.00 0.00 N ATOM 89 NH2 ARG A 60 -6.630 -9.126 6.020 1.00 0.00 N ATOM 0 H ARG A 60 1.055 -9.465 3.649 1.00 0.00 H new ATOM 0 HA ARG A 60 0.324 -10.135 6.378 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.025 -9.359 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.747 -10.821 4.558 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -1.173 -8.842 6.672 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -2.244 -8.203 5.442 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.948 -10.967 6.229 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.001 -9.851 7.579 1.00 0.00 H new ATOM 0 HE ARG A 60 -4.301 -8.745 5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.743 -10.889 7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.500 -10.700 8.003 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.571 -8.501 5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.538 -9.344 6.431 1.00 0.00 H new ATOM 103 N CYS A 61 0.153 -12.383 3.946 1.00 0.00 N ATOM 104 CA CYS A 61 0.229 -13.805 3.656 1.00 0.00 C ATOM 105 C CYS A 61 1.676 -14.144 3.294 1.00 0.00 C ATOM 106 O CYS A 61 2.174 -15.212 3.649 1.00 0.00 O ATOM 107 CB CYS A 61 -0.746 -14.209 2.548 1.00 0.00 C ATOM 108 SG CYS A 61 -0.168 -13.559 0.938 1.00 0.00 S ATOM 0 H CYS A 61 -0.048 -11.793 3.139 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.068 -14.375 4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.828 -15.295 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.741 -13.823 2.769 1.00 0.00 H new ATOM 0 HG CYS A 61 -0.177 -12.259 0.966 1.00 0.00 H new ATOM 113 N LYS A 62 2.311 -13.216 2.593 1.00 0.00 N ATOM 114 CA LYS A 62 3.691 -13.404 2.180 1.00 0.00 C ATOM 115 C LYS A 62 3.765 -14.549 1.168 1.00 0.00 C ATOM 116 O LYS A 62 4.592 -15.449 1.303 1.00 0.00 O ATOM 117 CB LYS A 62 4.594 -13.602 3.399 1.00 0.00 C ATOM 118 CG LYS A 62 4.460 -12.432 4.376 1.00 0.00 C ATOM 119 CD LYS A 62 5.831 -11.850 4.725 1.00 0.00 C ATOM 120 CE LYS A 62 5.764 -11.020 6.009 1.00 0.00 C ATOM 121 NZ LYS A 62 5.598 -11.900 7.187 1.00 0.00 N ATOM 0 H LYS A 62 1.895 -12.332 2.301 1.00 0.00 H new ATOM 0 HA LYS A 62 4.063 -12.510 1.679 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.333 -14.533 3.902 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.631 -13.694 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.833 -11.656 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.961 -12.768 5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.552 -12.658 4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.186 -11.228 3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.674 -10.429 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.932 -10.318 5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.872 -11.384 8.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.604 -12.196 7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.202 -12.740 7.081 1.00 0.00 H new ATOM 135 N LYS A 63 2.888 -14.477 0.177 1.00 0.00 N ATOM 136 CA LYS A 63 2.843 -15.497 -0.857 1.00 0.00 C ATOM 137 C LYS A 63 2.635 -14.828 -2.218 1.00 0.00 C ATOM 138 O LYS A 63 2.309 -15.496 -3.198 1.00 0.00 O ATOM 139 CB LYS A 63 1.788 -16.553 -0.523 1.00 0.00 C ATOM 140 CG LYS A 63 2.177 -17.339 0.731 1.00 0.00 C ATOM 141 CD LYS A 63 1.663 -18.778 0.658 1.00 0.00 C ATOM 142 CE LYS A 63 2.230 -19.621 1.801 1.00 0.00 C ATOM 143 NZ LYS A 63 2.708 -20.927 1.294 1.00 0.00 N ATOM 0 H LYS A 63 2.204 -13.729 0.068 1.00 0.00 H new ATOM 0 HA LYS A 63 3.791 -16.032 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.822 -16.072 -0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.674 -17.237 -1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.261 -17.342 0.841 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.768 -16.847 1.614 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.574 -18.782 0.704 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.943 -19.220 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.051 -19.088 2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.464 -19.777 2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.090 -21.487 2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.916 -21.440 0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 3.454 -20.773 0.586 1.00 0.00 H new ATOM 157 N GLY A 64 2.830 -13.518 -2.234 1.00 0.00 N ATOM 158 CA GLY A 64 2.668 -12.752 -3.457 1.00 0.00 C ATOM 159 C GLY A 64 2.645 -11.250 -3.165 1.00 0.00 C ATOM 160 O GLY A 64 2.344 -10.836 -2.047 1.00 0.00 O ATOM 0 H GLY A 64 3.099 -12.967 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 64 3.483 -12.980 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.742 -13.044 -3.953 1.00 0.00 H new ATOM 164 N TYR A 65 2.967 -10.475 -4.191 1.00 0.00 N ATOM 165 CA TYR A 65 2.987 -9.028 -4.058 1.00 0.00 C ATOM 166 C TYR A 65 1.598 -8.436 -4.302 1.00 0.00 C ATOM 167 O TYR A 65 0.995 -8.668 -5.349 1.00 0.00 O ATOM 168 CB TYR A 65 3.943 -8.519 -5.139 1.00 0.00 C ATOM 169 CG TYR A 65 5.418 -8.799 -4.846 1.00 0.00 C ATOM 170 CD1 TYR A 65 5.963 -10.027 -5.163 1.00 0.00 C ATOM 171 CD2 TYR A 65 6.204 -7.824 -4.267 1.00 0.00 C ATOM 172 CE1 TYR A 65 7.352 -10.291 -4.888 1.00 0.00 C ATOM 173 CE2 TYR A 65 7.593 -8.088 -3.992 1.00 0.00 C ATOM 174 CZ TYR A 65 8.098 -9.309 -4.316 1.00 0.00 C ATOM 175 OH TYR A 65 9.410 -9.558 -4.056 1.00 0.00 O ATOM 0 H TYR A 65 3.216 -10.822 -5.117 1.00 0.00 H new ATOM 0 HA TYR A 65 3.299 -8.739 -3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 65 3.678 -8.980 -6.090 1.00 0.00 H new ATOM 0 HB3 TYR A 65 3.804 -7.444 -5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.348 -10.790 -5.617 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.778 -6.863 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.791 -11.247 -5.131 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.219 -7.334 -3.539 1.00 0.00 H new ATOM 0 HH TYR A 65 9.819 -8.766 -3.648 1.00 0.00 H new ATOM 185 N HIS A 66 1.130 -7.682 -3.319 1.00 0.00 N ATOM 186 CA HIS A 66 -0.177 -7.054 -3.414 1.00 0.00 C ATOM 187 C HIS A 66 -0.491 -6.321 -2.108 1.00 0.00 C ATOM 188 O HIS A 66 0.213 -6.488 -1.114 1.00 0.00 O ATOM 189 CB HIS A 66 -1.248 -8.081 -3.788 1.00 0.00 C ATOM 190 CG HIS A 66 -1.220 -9.333 -2.943 1.00 0.00 C ATOM 191 ND1 HIS A 66 -0.733 -10.541 -3.409 1.00 0.00 N ATOM 192 CD2 HIS A 66 -1.623 -9.549 -1.658 1.00 0.00 C ATOM 193 CE1 HIS A 66 -0.844 -11.438 -2.440 1.00 0.00 C ATOM 194 NE2 HIS A 66 -1.396 -10.822 -1.356 1.00 0.00 N ATOM 0 H HIS A 66 1.633 -7.491 -2.452 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.170 -6.314 -4.214 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.230 -7.616 -3.698 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.121 -8.358 -4.834 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.353 -10.712 -4.340 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.054 -8.810 -0.998 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.549 -12.475 -2.499 1.00 0.00 H new ATOM 202 N TRP A 67 -1.548 -5.523 -2.154 1.00 0.00 N ATOM 203 CA TRP A 67 -1.963 -4.764 -0.987 1.00 0.00 C ATOM 204 C TRP A 67 -2.649 -5.727 -0.015 1.00 0.00 C ATOM 205 O TRP A 67 -3.263 -6.706 -0.436 1.00 0.00 O ATOM 206 CB TRP A 67 -2.853 -3.585 -1.388 1.00 0.00 C ATOM 207 CG TRP A 67 -2.080 -2.368 -1.899 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.540 -2.182 -3.111 1.00 0.00 C ATOM 209 CD2 TRP A 67 -1.780 -1.166 -1.157 1.00 0.00 C ATOM 210 NE1 TRP A 67 -0.917 -0.955 -3.206 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.067 -0.317 -1.980 1.00 0.00 C ATOM 212 CE3 TRP A 67 -2.100 -0.809 0.164 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -0.615 0.943 -1.572 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -1.640 0.454 0.556 1.00 0.00 C ATOM 215 CH2 TRP A 67 -0.922 1.321 -0.259 1.00 0.00 C ATOM 0 H TRP A 67 -2.129 -5.386 -2.981 1.00 0.00 H new ATOM 0 HA TRP A 67 -1.101 -4.322 -0.488 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -3.547 -3.913 -2.162 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -3.453 -3.287 -0.528 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.587 -2.903 -3.914 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -0.435 -0.584 -4.025 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -2.657 -1.457 0.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.059 1.590 -2.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 -1.859 0.777 1.563 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.602 2.281 0.118 1.00 0.00 H new ATOM 226 N LYS A 68 -2.521 -5.415 1.266 1.00 0.00 N ATOM 227 CA LYS A 68 -3.120 -6.240 2.301 1.00 0.00 C ATOM 228 C LYS A 68 -4.606 -6.438 1.992 1.00 0.00 C ATOM 229 O LYS A 68 -5.099 -7.565 1.993 1.00 0.00 O ATOM 230 CB LYS A 68 -2.854 -5.643 3.684 1.00 0.00 C ATOM 231 CG LYS A 68 -1.352 -5.553 3.962 1.00 0.00 C ATOM 232 CD LYS A 68 -1.064 -4.582 5.109 1.00 0.00 C ATOM 233 CE LYS A 68 0.037 -3.591 4.725 1.00 0.00 C ATOM 234 NZ LYS A 68 -0.013 -2.398 5.599 1.00 0.00 N ATOM 0 H LYS A 68 -2.011 -4.602 1.611 1.00 0.00 H new ATOM 0 HA LYS A 68 -2.661 -7.229 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -3.299 -4.650 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -3.333 -6.257 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -0.965 -6.541 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.831 -5.224 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -1.973 -4.039 5.367 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.763 -5.140 5.996 1.00 0.00 H new ATOM 0 HE2 LYS A 68 1.012 -4.071 4.810 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -0.082 -3.292 3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 0.740 -1.735 5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.937 -1.932 5.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.123 -2.687 6.589 1.00 0.00 H new ATOM 248 N SER A 69 -5.277 -5.325 1.736 1.00 0.00 N ATOM 249 CA SER A 69 -6.697 -5.362 1.426 1.00 0.00 C ATOM 250 C SER A 69 -6.918 -6.015 0.060 1.00 0.00 C ATOM 251 O SER A 69 -8.022 -6.460 -0.247 1.00 0.00 O ATOM 252 CB SER A 69 -7.301 -3.957 1.447 1.00 0.00 C ATOM 253 OG SER A 69 -8.682 -3.964 1.092 1.00 0.00 O ATOM 0 H SER A 69 -4.865 -4.392 1.737 1.00 0.00 H new ATOM 0 HA SER A 69 -7.199 -5.956 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.185 -3.527 2.442 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.752 -3.316 0.757 1.00 0.00 H new ATOM 0 HG SER A 69 -9.031 -3.049 1.119 1.00 0.00 H new ATOM 259 N GLU A 70 -5.849 -6.052 -0.722 1.00 0.00 N ATOM 260 CA GLU A 70 -5.913 -6.643 -2.048 1.00 0.00 C ATOM 261 C GLU A 70 -5.548 -8.128 -1.985 1.00 0.00 C ATOM 262 O GLU A 70 -5.626 -8.833 -2.990 1.00 0.00 O ATOM 263 CB GLU A 70 -5.003 -5.896 -3.026 1.00 0.00 C ATOM 264 CG GLU A 70 -5.556 -4.503 -3.334 1.00 0.00 C ATOM 265 CD GLU A 70 -6.848 -4.595 -4.149 1.00 0.00 C ATOM 266 OE1 GLU A 70 -6.733 -4.853 -5.367 1.00 0.00 O ATOM 267 OE2 GLU A 70 -7.920 -4.404 -3.536 1.00 0.00 O ATOM 0 H GLU A 70 -4.934 -5.683 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.936 -6.555 -2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -4.002 -5.809 -2.603 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -4.910 -6.467 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -5.746 -3.969 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.814 -3.927 -3.886 1.00 0.00 H new ATOM 274 N CYS A 71 -5.158 -8.558 -0.794 1.00 0.00 N ATOM 275 CA CYS A 71 -4.781 -9.946 -0.587 1.00 0.00 C ATOM 276 C CYS A 71 -5.994 -10.825 -0.901 1.00 0.00 C ATOM 277 O CYS A 71 -7.017 -10.742 -0.224 1.00 0.00 O ATOM 278 CB CYS A 71 -4.256 -10.184 0.830 1.00 0.00 C ATOM 279 SG CYS A 71 -3.834 -11.951 1.053 1.00 0.00 S ATOM 0 H CYS A 71 -5.095 -7.970 0.037 1.00 0.00 H new ATOM 0 HA CYS A 71 -3.961 -10.207 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -3.376 -9.566 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -5.009 -9.886 1.560 1.00 0.00 H new ATOM 0 HG CYS A 71 -2.832 -12.258 0.283 1.00 0.00 H new ATOM 284 N LYS A 72 -5.838 -11.647 -1.929 1.00 0.00 N ATOM 285 CA LYS A 72 -6.907 -12.540 -2.341 1.00 0.00 C ATOM 286 C LYS A 72 -6.521 -13.982 -2.002 1.00 0.00 C ATOM 287 O LYS A 72 -7.168 -14.924 -2.456 1.00 0.00 O ATOM 288 CB LYS A 72 -7.246 -12.326 -3.818 1.00 0.00 C ATOM 289 CG LYS A 72 -8.718 -12.639 -4.094 1.00 0.00 C ATOM 290 CD LYS A 72 -9.502 -11.362 -4.401 1.00 0.00 C ATOM 291 CE LYS A 72 -10.848 -11.357 -3.673 1.00 0.00 C ATOM 292 NZ LYS A 72 -11.809 -12.252 -4.356 1.00 0.00 N ATOM 0 H LYS A 72 -4.988 -11.713 -2.488 1.00 0.00 H new ATOM 0 HA LYS A 72 -7.822 -12.316 -1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -7.031 -11.295 -4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -6.613 -12.963 -4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -8.795 -13.328 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -9.155 -13.140 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -8.919 -10.492 -4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -9.665 -11.281 -5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -10.711 -11.680 -2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -11.247 -10.343 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -12.717 -12.237 -3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -11.952 -11.927 -5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -11.434 -13.222 -4.366 1.00 0.00 H new ATOM 306 N SER A 73 -5.470 -14.107 -1.206 1.00 0.00 N ATOM 307 CA SER A 73 -4.990 -15.417 -0.801 1.00 0.00 C ATOM 308 C SER A 73 -6.027 -16.101 0.092 1.00 0.00 C ATOM 309 O SER A 73 -7.004 -15.478 0.505 1.00 0.00 O ATOM 310 CB SER A 73 -3.649 -15.311 -0.071 1.00 0.00 C ATOM 311 OG SER A 73 -2.636 -16.091 -0.701 1.00 0.00 O ATOM 0 H SER A 73 -4.937 -13.323 -0.830 1.00 0.00 H new ATOM 0 HA SER A 73 -4.839 -16.018 -1.698 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.335 -14.268 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.771 -15.640 0.961 1.00 0.00 H new ATOM 0 HG SER A 73 -1.795 -15.996 -0.207 1.00 0.00 H new ATOM 317 N LYS A 74 -5.780 -17.374 0.364 1.00 0.00 N ATOM 318 CA LYS A 74 -6.680 -18.150 1.200 1.00 0.00 C ATOM 319 C LYS A 74 -6.139 -18.184 2.630 1.00 0.00 C ATOM 320 O LYS A 74 -6.893 -18.018 3.587 1.00 0.00 O ATOM 321 CB LYS A 74 -6.911 -19.537 0.596 1.00 0.00 C ATOM 322 CG LYS A 74 -8.245 -20.123 1.062 1.00 0.00 C ATOM 323 CD LYS A 74 -8.113 -21.617 1.362 1.00 0.00 C ATOM 324 CE LYS A 74 -9.008 -22.443 0.436 1.00 0.00 C ATOM 325 NZ LYS A 74 -8.462 -22.453 -0.940 1.00 0.00 N ATOM 0 H LYS A 74 -4.969 -17.888 0.020 1.00 0.00 H new ATOM 0 HA LYS A 74 -7.662 -17.679 1.242 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -6.899 -19.470 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -6.097 -20.203 0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.585 -19.598 1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.002 -19.968 0.294 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -7.075 -21.926 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -8.383 -21.808 2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.085 -23.464 0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.016 -22.029 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.082 -23.018 -1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -8.411 -21.479 -1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -7.509 -22.869 -0.932 1.00 0.00 H new ATOM 339 N PHE A 75 -4.836 -18.400 2.730 1.00 0.00 N ATOM 340 CA PHE A 75 -4.184 -18.458 4.028 1.00 0.00 C ATOM 341 C PHE A 75 -3.016 -17.473 4.100 1.00 0.00 C ATOM 342 O PHE A 75 -2.285 -17.299 3.125 1.00 0.00 O ATOM 343 CB PHE A 75 -3.647 -19.881 4.196 1.00 0.00 C ATOM 344 CG PHE A 75 -4.666 -20.866 4.773 1.00 0.00 C ATOM 345 CD1 PHE A 75 -5.560 -21.479 3.951 1.00 0.00 C ATOM 346 CD2 PHE A 75 -4.676 -21.130 6.107 1.00 0.00 C ATOM 347 CE1 PHE A 75 -6.505 -22.393 4.487 1.00 0.00 C ATOM 348 CE2 PHE A 75 -5.622 -22.045 6.642 1.00 0.00 C ATOM 349 CZ PHE A 75 -6.516 -22.657 5.821 1.00 0.00 C ATOM 0 H PHE A 75 -4.214 -18.537 1.934 1.00 0.00 H new ATOM 0 HA PHE A 75 -4.894 -18.196 4.812 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.311 -20.248 3.226 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -2.773 -19.854 4.847 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.551 -21.271 2.891 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -3.965 -20.644 6.759 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -7.216 -22.879 3.835 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -5.631 -22.254 7.701 1.00 0.00 H new ATOM 0 HZ PHE A 75 -7.235 -23.353 6.228 1.00 0.00 H new ATOM 359 N ASP A 76 -2.876 -16.854 5.263 1.00 0.00 N ATOM 360 CA ASP A 76 -1.808 -15.891 5.474 1.00 0.00 C ATOM 361 C ASP A 76 -1.011 -16.285 6.719 1.00 0.00 C ATOM 362 O ASP A 76 -1.271 -17.324 7.324 1.00 0.00 O ATOM 363 CB ASP A 76 -2.371 -14.486 5.698 1.00 0.00 C ATOM 364 CG ASP A 76 -3.299 -14.345 6.906 1.00 0.00 C ATOM 365 OD1 ASP A 76 -4.462 -14.785 6.782 1.00 0.00 O ATOM 366 OD2 ASP A 76 -2.823 -13.801 7.926 1.00 0.00 O ATOM 0 H ASP A 76 -3.484 -17.000 6.069 1.00 0.00 H new ATOM 0 HA ASP A 76 -1.175 -15.889 4.587 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -1.539 -13.792 5.816 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -2.915 -14.182 4.804 1.00 0.00 H new ATOM 371 N LYS A 77 -0.057 -15.433 7.066 1.00 0.00 N ATOM 372 CA LYS A 77 0.779 -15.679 8.228 1.00 0.00 C ATOM 373 C LYS A 77 -0.064 -16.322 9.331 1.00 0.00 C ATOM 374 O LYS A 77 -1.265 -16.076 9.422 1.00 0.00 O ATOM 375 CB LYS A 77 1.483 -14.392 8.663 1.00 0.00 C ATOM 376 CG LYS A 77 2.901 -14.683 9.159 1.00 0.00 C ATOM 377 CD LYS A 77 2.878 -15.274 10.570 1.00 0.00 C ATOM 378 CE LYS A 77 3.753 -14.455 11.521 1.00 0.00 C ATOM 379 NZ LYS A 77 2.913 -13.650 12.435 1.00 0.00 N ATOM 0 H LYS A 77 0.155 -14.572 6.562 1.00 0.00 H new ATOM 0 HA LYS A 77 1.574 -16.383 7.983 1.00 0.00 H new ATOM 0 HB2 LYS A 77 1.523 -13.694 7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.909 -13.909 9.454 1.00 0.00 H new ATOM 0 HG2 LYS A 77 3.393 -15.378 8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 77 3.487 -13.764 9.155 1.00 0.00 H new ATOM 0 HD2 LYS A 77 1.854 -15.297 10.942 1.00 0.00 H new ATOM 0 HD3 LYS A 77 3.231 -16.305 10.542 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.394 -15.121 12.099 1.00 0.00 H new ATOM 0 HE3 LYS A 77 4.408 -13.799 10.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 3.523 -13.100 13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 2.319 -13.001 11.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 2.306 -14.282 12.995 1.00 0.00 H new ATOM 393 N ASP A 78 0.600 -17.134 10.141 1.00 0.00 N ATOM 394 CA ASP A 78 -0.073 -17.814 11.235 1.00 0.00 C ATOM 395 C ASP A 78 -1.165 -18.724 10.668 1.00 0.00 C ATOM 396 O ASP A 78 -2.017 -19.213 11.408 1.00 0.00 O ATOM 397 CB ASP A 78 -0.738 -16.812 12.181 1.00 0.00 C ATOM 398 CG ASP A 78 -1.785 -17.409 13.123 1.00 0.00 C ATOM 399 OD1 ASP A 78 -1.376 -17.855 14.217 1.00 0.00 O ATOM 400 OD2 ASP A 78 -2.971 -17.406 12.728 1.00 0.00 O ATOM 0 H ASP A 78 1.597 -17.336 10.062 1.00 0.00 H new ATOM 0 HA ASP A 78 0.673 -18.389 11.785 1.00 0.00 H new ATOM 0 HB2 ASP A 78 0.036 -16.332 12.780 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -1.210 -16.031 11.585 1.00 0.00 H new ATOM 405 N GLY A 79 -1.104 -18.925 9.360 1.00 0.00 N ATOM 406 CA GLY A 79 -2.076 -19.768 8.685 1.00 0.00 C ATOM 407 C GLY A 79 -3.499 -19.255 8.916 1.00 0.00 C ATOM 408 O GLY A 79 -4.411 -20.040 9.172 1.00 0.00 O ATOM 0 H GLY A 79 -0.396 -18.518 8.749 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.863 -19.791 7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -1.991 -20.792 9.050 1.00 0.00 H new ATOM 412 N ASN A 80 -3.645 -17.942 8.817 1.00 0.00 N ATOM 413 CA ASN A 80 -4.941 -17.316 9.012 1.00 0.00 C ATOM 414 C ASN A 80 -5.720 -17.346 7.696 1.00 0.00 C ATOM 415 O ASN A 80 -5.163 -17.070 6.634 1.00 0.00 O ATOM 416 CB ASN A 80 -4.789 -15.855 9.438 1.00 0.00 C ATOM 417 CG ASN A 80 -4.600 -15.742 10.952 1.00 0.00 C ATOM 418 OD1 ASN A 80 -5.507 -15.970 11.736 1.00 0.00 O ATOM 419 ND2 ASN A 80 -3.375 -15.377 11.319 1.00 0.00 N ATOM 0 H ASN A 80 -2.886 -17.294 8.604 1.00 0.00 H new ATOM 0 HA ASN A 80 -5.467 -17.866 9.792 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.935 -15.411 8.927 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -5.671 -15.290 9.135 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.149 -15.273 12.308 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.662 -15.201 10.611 1.00 0.00 H new ATOM 426 N PRO A 81 -7.030 -17.692 7.811 1.00 0.00 N ATOM 427 CA PRO A 81 -7.892 -17.761 6.642 1.00 0.00 C ATOM 428 C PRO A 81 -8.268 -16.361 6.155 1.00 0.00 C ATOM 429 O PRO A 81 -9.170 -15.730 6.705 1.00 0.00 O ATOM 430 CB PRO A 81 -9.093 -18.578 7.088 1.00 0.00 C ATOM 431 CG PRO A 81 -9.083 -18.541 8.607 1.00 0.00 C ATOM 432 CD PRO A 81 -7.724 -18.025 9.051 1.00 0.00 C ATOM 0 HA PRO A 81 -7.405 -18.228 5.786 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -10.019 -18.159 6.693 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -9.026 -19.603 6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -9.877 -17.893 8.978 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -9.266 -19.535 9.014 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -7.823 -17.152 9.696 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -7.180 -18.780 9.619 1.00 0.00 H new ATOM 440 N LEU A 82 -7.559 -15.915 5.129 1.00 0.00 N ATOM 441 CA LEU A 82 -7.807 -14.601 4.561 1.00 0.00 C ATOM 442 C LEU A 82 -9.315 -14.348 4.514 1.00 0.00 C ATOM 443 O LEU A 82 -10.108 -15.288 4.544 1.00 0.00 O ATOM 444 CB LEU A 82 -7.118 -14.465 3.202 1.00 0.00 C ATOM 445 CG LEU A 82 -5.662 -13.996 3.232 1.00 0.00 C ATOM 446 CD1 LEU A 82 -5.484 -12.821 4.195 1.00 0.00 C ATOM 447 CD2 LEU A 82 -4.719 -15.155 3.561 1.00 0.00 C ATOM 0 H LEU A 82 -6.812 -16.441 4.676 1.00 0.00 H new ATOM 0 HA LEU A 82 -7.372 -13.825 5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.157 -15.431 2.699 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.692 -13.765 2.594 1.00 0.00 H new ATOM 0 HG LEU A 82 -5.398 -13.639 2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -4.440 -12.507 4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -6.112 -11.990 3.875 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -5.773 -13.128 5.200 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -3.691 -14.794 3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.974 -15.565 4.538 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -4.820 -15.932 2.804 1.00 0.00 H new