USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 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 NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 171 ZNZN :(H bumps) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.204 USER MOD Single : A 68 LYS NZ :NH3+ 171:sc= -0.0317 (180deg=-0.166) 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 73 SER OG : rot 150:sc= 0.016 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= -3.52! K(o=-3.5!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 54 1.360 0.000 0.000 1.00 0.00 N ATOM 2 CA PRO A 54 2.108 0.000 -1.245 1.00 0.00 C ATOM 3 C PRO A 54 2.074 -1.380 -1.906 1.00 0.00 C ATOM 4 O PRO A 54 3.007 -2.167 -1.756 1.00 0.00 O ATOM 5 CB PRO A 54 3.512 0.440 -0.861 1.00 0.00 C ATOM 6 CG PRO A 54 3.621 0.221 0.639 1.00 0.00 C ATOM 7 CD PRO A 54 2.218 0.000 1.181 1.00 0.00 C ATOM 0 HA PRO A 54 1.684 0.673 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.263 -0.141 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.677 1.487 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.253 -0.640 0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.084 1.084 1.118 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.147 -0.943 1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.934 0.789 1.877 1.00 0.00 H new ATOM 15 N PRO A 55 0.960 -1.637 -2.642 1.00 0.00 N ATOM 16 CA PRO A 55 0.791 -2.908 -3.326 1.00 0.00 C ATOM 17 C PRO A 55 1.674 -2.980 -4.573 1.00 0.00 C ATOM 18 O PRO A 55 2.609 -2.195 -4.723 1.00 0.00 O ATOM 19 CB PRO A 55 -0.693 -2.990 -3.643 1.00 0.00 C ATOM 20 CG PRO A 55 -1.220 -1.568 -3.543 1.00 0.00 C ATOM 21 CD PRO A 55 -0.165 -0.728 -2.842 1.00 0.00 C ATOM 0 HA PRO A 55 1.102 -3.758 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.857 -3.398 -4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.207 -3.647 -2.941 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.429 -1.168 -4.535 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.157 -1.546 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.123 0.132 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.534 -0.340 -1.893 1.00 0.00 H new ATOM 29 N GLY A 56 1.346 -3.930 -5.437 1.00 0.00 N ATOM 30 CA GLY A 56 2.098 -4.115 -6.667 1.00 0.00 C ATOM 31 C GLY A 56 3.285 -5.055 -6.447 1.00 0.00 C ATOM 32 O GLY A 56 4.430 -4.685 -6.703 1.00 0.00 O ATOM 0 H GLY A 56 0.570 -4.580 -5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.445 -4.522 -7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.455 -3.150 -7.028 1.00 0.00 H new ATOM 36 N LEU A 57 2.972 -6.253 -5.976 1.00 0.00 N ATOM 37 CA LEU A 57 3.998 -7.248 -5.719 1.00 0.00 C ATOM 38 C LEU A 57 4.636 -7.671 -7.045 1.00 0.00 C ATOM 39 O LEU A 57 4.021 -8.388 -7.832 1.00 0.00 O ATOM 40 CB LEU A 57 3.424 -8.415 -4.914 1.00 0.00 C ATOM 41 CG LEU A 57 4.446 -9.334 -4.241 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.707 -8.559 -3.853 1.00 0.00 C ATOM 43 CD2 LEU A 57 3.828 -10.059 -3.044 1.00 0.00 C ATOM 0 H LEU A 57 2.021 -6.557 -5.766 1.00 0.00 H new ATOM 0 HA LEU A 57 4.792 -6.826 -5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.767 -8.011 -4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.805 -9.018 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 57 4.745 -10.097 -4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 57 6.417 -9.235 -3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 57 6.159 -8.129 -4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.444 -7.761 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.576 -10.705 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.483 -9.327 -2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.984 -10.662 -3.380 1.00 0.00 H new ATOM 55 N CYS A 58 5.860 -7.207 -7.250 1.00 0.00 N ATOM 56 CA CYS A 58 6.587 -7.528 -8.466 1.00 0.00 C ATOM 57 C CYS A 58 6.512 -9.040 -8.686 1.00 0.00 C ATOM 58 O CYS A 58 7.182 -9.806 -7.994 1.00 0.00 O ATOM 59 CB CYS A 58 8.033 -7.031 -8.409 1.00 0.00 C ATOM 60 SG CYS A 58 8.881 -7.386 -9.991 1.00 0.00 S ATOM 0 H CYS A 58 6.366 -6.612 -6.595 1.00 0.00 H new ATOM 0 HA CYS A 58 6.129 -7.015 -9.312 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.050 -5.959 -8.210 1.00 0.00 H new ATOM 0 HB3 CYS A 58 8.561 -7.516 -7.588 1.00 0.00 H new ATOM 65 N PRO A 59 5.670 -9.436 -9.678 1.00 0.00 N ATOM 66 CA PRO A 59 5.499 -10.843 -9.998 1.00 0.00 C ATOM 67 C PRO A 59 6.709 -11.382 -10.763 1.00 0.00 C ATOM 68 O PRO A 59 6.740 -12.554 -11.136 1.00 0.00 O ATOM 69 CB PRO A 59 4.210 -10.910 -10.801 1.00 0.00 C ATOM 70 CG PRO A 59 3.954 -9.496 -11.296 1.00 0.00 C ATOM 71 CD PRO A 59 4.861 -8.557 -10.518 1.00 0.00 C ATOM 0 HA PRO A 59 5.432 -11.471 -9.110 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.305 -11.605 -11.635 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.384 -11.264 -10.184 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.156 -9.423 -12.365 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.909 -9.224 -11.150 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.485 -7.964 -11.187 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.283 -7.856 -9.916 1.00 0.00 H new ATOM 79 N ARG A 60 7.676 -10.501 -10.974 1.00 0.00 N ATOM 80 CA ARG A 60 8.885 -10.875 -11.689 1.00 0.00 C ATOM 81 C ARG A 60 9.932 -11.416 -10.713 1.00 0.00 C ATOM 82 O ARG A 60 10.261 -12.601 -10.745 1.00 0.00 O ATOM 83 CB ARG A 60 9.470 -9.679 -12.443 1.00 0.00 C ATOM 84 CG ARG A 60 9.381 -9.888 -13.956 1.00 0.00 C ATOM 85 CD ARG A 60 10.588 -10.672 -14.473 1.00 0.00 C ATOM 86 NE ARG A 60 11.034 -10.117 -15.771 1.00 0.00 N ATOM 87 CZ ARG A 60 12.138 -10.513 -16.418 1.00 0.00 C ATOM 88 NH1 ARG A 60 12.917 -11.469 -15.892 1.00 0.00 N ATOM 89 NH2 ARG A 60 12.464 -9.954 -17.591 1.00 0.00 N ATOM 0 H ARG A 60 7.647 -9.530 -10.663 1.00 0.00 H new ATOM 0 HA ARG A 60 8.620 -11.649 -12.409 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.933 -8.772 -12.165 1.00 0.00 H new ATOM 0 HB3 ARG A 60 10.511 -9.535 -12.153 1.00 0.00 H new ATOM 0 HG2 ARG A 60 8.464 -10.424 -14.199 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.328 -8.922 -14.458 1.00 0.00 H new ATOM 0 HD2 ARG A 60 11.401 -10.623 -13.749 1.00 0.00 H new ATOM 0 HD3 ARG A 60 10.327 -11.724 -14.588 1.00 0.00 H new ATOM 0 HE ARG A 60 10.465 -9.387 -16.200 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.669 -11.895 -14.999 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.758 -11.770 -16.385 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.872 -9.227 -17.992 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.305 -10.256 -18.084 1.00 0.00 H new ATOM 103 N CYS A 61 10.426 -10.522 -9.869 1.00 0.00 N ATOM 104 CA CYS A 61 11.429 -10.896 -8.886 1.00 0.00 C ATOM 105 C CYS A 61 10.715 -11.515 -7.683 1.00 0.00 C ATOM 106 O CYS A 61 11.239 -12.429 -7.048 1.00 0.00 O ATOM 107 CB CYS A 61 12.297 -9.702 -8.482 1.00 0.00 C ATOM 108 SG CYS A 61 11.262 -8.414 -7.695 1.00 0.00 S ATOM 0 H CYS A 61 10.151 -9.540 -9.845 1.00 0.00 H new ATOM 0 HA CYS A 61 12.111 -11.628 -9.319 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.077 -10.025 -7.792 1.00 0.00 H new ATOM 0 HB3 CYS A 61 12.797 -9.292 -9.359 1.00 0.00 H new ATOM 113 N LYS A 62 9.529 -10.993 -7.405 1.00 0.00 N ATOM 114 CA LYS A 62 8.738 -11.483 -6.289 1.00 0.00 C ATOM 115 C LYS A 62 9.547 -11.347 -4.998 1.00 0.00 C ATOM 116 O LYS A 62 9.491 -12.219 -4.131 1.00 0.00 O ATOM 117 CB LYS A 62 8.251 -12.908 -6.563 1.00 0.00 C ATOM 118 CG LYS A 62 6.731 -12.946 -6.726 1.00 0.00 C ATOM 119 CD LYS A 62 6.218 -14.387 -6.752 1.00 0.00 C ATOM 120 CE LYS A 62 4.922 -14.494 -7.559 1.00 0.00 C ATOM 121 NZ LYS A 62 5.220 -14.770 -8.982 1.00 0.00 N ATOM 0 H LYS A 62 9.097 -10.235 -7.934 1.00 0.00 H new ATOM 0 HA LYS A 62 7.838 -10.881 -6.166 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.727 -13.291 -7.466 1.00 0.00 H new ATOM 0 HB3 LYS A 62 8.549 -13.562 -5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.260 -12.403 -5.906 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.448 -12.439 -7.648 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.976 -15.039 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.046 -14.734 -5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.297 -15.289 -7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.355 -13.567 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.330 -14.840 -9.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.798 -13.998 -9.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.742 -15.666 -9.060 1.00 0.00 H new ATOM 135 N LYS A 63 10.280 -10.247 -4.909 1.00 0.00 N ATOM 136 CA LYS A 63 11.099 -9.986 -3.738 1.00 0.00 C ATOM 137 C LYS A 63 10.817 -8.571 -3.229 1.00 0.00 C ATOM 138 O LYS A 63 11.563 -8.044 -2.405 1.00 0.00 O ATOM 139 CB LYS A 63 12.575 -10.246 -4.047 1.00 0.00 C ATOM 140 CG LYS A 63 12.846 -11.743 -4.205 1.00 0.00 C ATOM 141 CD LYS A 63 14.340 -12.047 -4.074 1.00 0.00 C ATOM 142 CE LYS A 63 14.700 -12.414 -2.633 1.00 0.00 C ATOM 143 NZ LYS A 63 14.959 -13.867 -2.518 1.00 0.00 N ATOM 0 H LYS A 63 10.324 -9.526 -5.629 1.00 0.00 H new ATOM 0 HA LYS A 63 10.841 -10.673 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 63 12.856 -9.723 -4.961 1.00 0.00 H new ATOM 0 HB3 LYS A 63 13.195 -9.843 -3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 63 12.291 -12.298 -3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 63 12.486 -12.081 -5.177 1.00 0.00 H new ATOM 0 HD2 LYS A 63 14.608 -12.867 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 63 14.920 -11.179 -4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 63 15.582 -11.855 -2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 63 13.887 -12.129 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 15.202 -14.100 -1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 14.108 -14.395 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 15.750 -14.129 -3.141 1.00 0.00 H new ATOM 157 N GLY A 64 9.740 -7.995 -3.742 1.00 0.00 N ATOM 158 CA GLY A 64 9.350 -6.652 -3.350 1.00 0.00 C ATOM 159 C GLY A 64 8.169 -6.157 -4.188 1.00 0.00 C ATOM 160 O GLY A 64 7.820 -6.768 -5.197 1.00 0.00 O ATOM 0 H GLY A 64 9.125 -8.435 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 64 9.081 -6.641 -2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.195 -5.974 -3.470 1.00 0.00 H new ATOM 164 N TYR A 65 7.587 -5.055 -3.738 1.00 0.00 N ATOM 165 CA TYR A 65 6.452 -4.471 -4.433 1.00 0.00 C ATOM 166 C TYR A 65 6.896 -3.319 -5.336 1.00 0.00 C ATOM 167 O TYR A 65 7.337 -2.278 -4.850 1.00 0.00 O ATOM 168 CB TYR A 65 5.527 -3.923 -3.345 1.00 0.00 C ATOM 169 CG TYR A 65 4.719 -4.998 -2.616 1.00 0.00 C ATOM 170 CD1 TYR A 65 3.492 -5.393 -3.110 1.00 0.00 C ATOM 171 CD2 TYR A 65 5.216 -5.573 -1.464 1.00 0.00 C ATOM 172 CE1 TYR A 65 2.731 -6.405 -2.424 1.00 0.00 C ATOM 173 CE2 TYR A 65 4.455 -6.585 -0.778 1.00 0.00 C ATOM 174 CZ TYR A 65 3.251 -6.951 -1.291 1.00 0.00 C ATOM 175 OH TYR A 65 2.532 -7.907 -0.643 1.00 0.00 O ATOM 0 H TYR A 65 7.880 -4.551 -2.901 1.00 0.00 H new ATOM 0 HA TYR A 65 5.963 -5.215 -5.061 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.125 -3.376 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.838 -3.208 -3.794 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.103 -4.943 -4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.176 -5.264 -1.077 1.00 0.00 H new ATOM 0 HE1 TYR A 65 1.770 -6.723 -2.800 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.833 -7.043 0.124 1.00 0.00 H new ATOM 0 HH TYR A 65 3.026 -8.207 0.148 1.00 0.00 H new ATOM 185 N HIS A 66 6.765 -3.543 -6.635 1.00 0.00 N ATOM 186 CA HIS A 66 7.147 -2.536 -7.611 1.00 0.00 C ATOM 187 C HIS A 66 6.840 -3.045 -9.021 1.00 0.00 C ATOM 188 O HIS A 66 6.721 -4.250 -9.238 1.00 0.00 O ATOM 189 CB HIS A 66 8.612 -2.134 -7.431 1.00 0.00 C ATOM 190 CG HIS A 66 9.589 -3.270 -7.625 1.00 0.00 C ATOM 191 ND1 HIS A 66 10.444 -3.702 -6.627 1.00 0.00 N ATOM 192 CD2 HIS A 66 9.836 -4.057 -8.711 1.00 0.00 C ATOM 193 CE1 HIS A 66 11.169 -4.704 -7.102 1.00 0.00 C ATOM 194 NE2 HIS A 66 10.791 -4.923 -8.394 1.00 0.00 N ATOM 0 H HIS A 66 6.400 -4.407 -7.035 1.00 0.00 H new ATOM 0 HA HIS A 66 6.560 -1.631 -7.454 1.00 0.00 H new ATOM 0 HB2 HIS A 66 8.850 -1.339 -8.138 1.00 0.00 H new ATOM 0 HB3 HIS A 66 8.745 -1.721 -6.431 1.00 0.00 H new ATOM 0 HD1 HIS A 66 10.506 -3.315 -5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 66 9.339 -3.988 -9.667 1.00 0.00 H new ATOM 0 HE1 HIS A 66 11.927 -5.251 -6.561 1.00 0.00 H new ATOM 202 N TRP A 67 6.721 -2.101 -9.943 1.00 0.00 N ATOM 203 CA TRP A 67 6.430 -2.438 -11.326 1.00 0.00 C ATOM 204 C TRP A 67 7.731 -2.904 -11.983 1.00 0.00 C ATOM 205 O TRP A 67 8.805 -2.389 -11.675 1.00 0.00 O ATOM 206 CB TRP A 67 5.782 -1.259 -12.054 1.00 0.00 C ATOM 207 CG TRP A 67 4.336 -0.987 -11.633 1.00 0.00 C ATOM 208 CD1 TRP A 67 3.901 -0.206 -10.634 1.00 0.00 C ATOM 209 CD2 TRP A 67 3.146 -1.529 -12.243 1.00 0.00 C ATOM 210 NE1 TRP A 67 2.523 -0.206 -10.556 1.00 0.00 N ATOM 211 CE2 TRP A 67 2.050 -1.035 -11.566 1.00 0.00 C ATOM 212 CE3 TRP A 67 3.001 -2.407 -13.332 1.00 0.00 C ATOM 213 CZ2 TRP A 67 0.730 -1.363 -11.902 1.00 0.00 C ATOM 214 CZ3 TRP A 67 1.677 -2.724 -13.654 1.00 0.00 C ATOM 215 CH2 TRP A 67 0.562 -2.236 -12.983 1.00 0.00 C ATOM 0 H TRP A 67 6.821 -1.103 -9.759 1.00 0.00 H new ATOM 0 HA TRP A 67 5.703 -3.248 -11.380 1.00 0.00 H new ATOM 0 HB2 TRP A 67 6.377 -0.363 -11.875 1.00 0.00 H new ATOM 0 HB3 TRP A 67 5.808 -1.449 -13.127 1.00 0.00 H new ATOM 0 HD1 TRP A 67 4.547 0.353 -9.973 1.00 0.00 H new ATOM 0 HE1 TRP A 67 1.956 0.308 -9.881 1.00 0.00 H new ATOM 0 HE3 TRP A 67 3.845 -2.805 -13.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.112 -0.964 -11.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.509 -3.396 -14.483 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.430 -2.529 -13.294 1.00 0.00 H new ATOM 226 N LYS A 68 7.593 -3.873 -12.876 1.00 0.00 N ATOM 227 CA LYS A 68 8.744 -4.413 -13.578 1.00 0.00 C ATOM 228 C LYS A 68 9.534 -3.266 -14.211 1.00 0.00 C ATOM 229 O LYS A 68 10.764 -3.284 -14.218 1.00 0.00 O ATOM 230 CB LYS A 68 8.306 -5.484 -14.579 1.00 0.00 C ATOM 231 CG LYS A 68 9.451 -5.850 -15.527 1.00 0.00 C ATOM 232 CD LYS A 68 9.056 -5.602 -16.984 1.00 0.00 C ATOM 233 CE LYS A 68 8.498 -6.874 -17.625 1.00 0.00 C ATOM 234 NZ LYS A 68 7.193 -7.227 -17.024 1.00 0.00 N ATOM 0 H LYS A 68 6.701 -4.298 -13.129 1.00 0.00 H new ATOM 0 HA LYS A 68 9.415 -4.916 -12.881 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.974 -6.373 -14.043 1.00 0.00 H new ATOM 0 HB3 LYS A 68 7.454 -5.122 -15.155 1.00 0.00 H new ATOM 0 HG2 LYS A 68 10.334 -5.261 -15.281 1.00 0.00 H new ATOM 0 HG3 LYS A 68 9.719 -6.898 -15.392 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.310 -4.809 -17.032 1.00 0.00 H new ATOM 0 HD3 LYS A 68 9.924 -5.258 -17.546 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.383 -6.727 -18.699 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.202 -7.695 -17.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 6.757 -7.998 -17.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.336 -7.535 -16.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.568 -6.396 -17.039 1.00 0.00 H new ATOM 248 N SER A 69 8.795 -2.295 -14.728 1.00 0.00 N ATOM 249 CA SER A 69 9.412 -1.142 -15.362 1.00 0.00 C ATOM 250 C SER A 69 10.312 -0.415 -14.362 1.00 0.00 C ATOM 251 O SER A 69 11.346 0.135 -14.738 1.00 0.00 O ATOM 252 CB SER A 69 8.353 -0.187 -15.916 1.00 0.00 C ATOM 253 OG SER A 69 8.923 1.040 -16.364 1.00 0.00 O ATOM 0 H SER A 69 7.775 -2.283 -14.721 1.00 0.00 H new ATOM 0 HA SER A 69 10.018 -1.493 -16.197 1.00 0.00 H new ATOM 0 HB2 SER A 69 7.829 -0.667 -16.743 1.00 0.00 H new ATOM 0 HB3 SER A 69 7.611 0.018 -15.145 1.00 0.00 H new ATOM 0 HG SER A 69 8.215 1.622 -16.712 1.00 0.00 H new ATOM 259 N GLU A 70 9.887 -0.434 -13.108 1.00 0.00 N ATOM 260 CA GLU A 70 10.642 0.217 -12.051 1.00 0.00 C ATOM 261 C GLU A 70 11.454 -0.815 -11.266 1.00 0.00 C ATOM 262 O GLU A 70 12.219 -0.458 -10.371 1.00 0.00 O ATOM 263 CB GLU A 70 9.717 1.008 -11.123 1.00 0.00 C ATOM 264 CG GLU A 70 9.296 0.164 -9.919 1.00 0.00 C ATOM 265 CD GLU A 70 8.364 0.952 -8.996 1.00 0.00 C ATOM 266 OE1 GLU A 70 7.157 1.001 -9.317 1.00 0.00 O ATOM 267 OE2 GLU A 70 8.880 1.486 -7.990 1.00 0.00 O ATOM 0 H GLU A 70 9.029 -0.890 -12.800 1.00 0.00 H new ATOM 0 HA GLU A 70 11.334 0.924 -12.508 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.225 1.910 -10.780 1.00 0.00 H new ATOM 0 HB3 GLU A 70 8.833 1.330 -11.673 1.00 0.00 H new ATOM 0 HG2 GLU A 70 8.794 -0.741 -10.262 1.00 0.00 H new ATOM 0 HG3 GLU A 70 10.180 -0.152 -9.365 1.00 0.00 H new ATOM 274 N CYS A 71 11.260 -2.074 -11.629 1.00 0.00 N ATOM 275 CA CYS A 71 11.965 -3.160 -10.969 1.00 0.00 C ATOM 276 C CYS A 71 13.467 -2.957 -11.180 1.00 0.00 C ATOM 277 O CYS A 71 13.950 -3.004 -12.310 1.00 0.00 O ATOM 278 CB CYS A 71 11.498 -4.527 -11.474 1.00 0.00 C ATOM 279 SG CYS A 71 12.614 -5.838 -10.855 1.00 0.00 S ATOM 0 H CYS A 71 10.625 -2.367 -12.372 1.00 0.00 H new ATOM 0 HA CYS A 71 11.744 -3.145 -9.902 1.00 0.00 H new ATOM 0 HB2 CYS A 71 10.478 -4.718 -11.140 1.00 0.00 H new ATOM 0 HB3 CYS A 71 11.483 -4.535 -12.564 1.00 0.00 H new ATOM 284 N LYS A 72 14.162 -2.734 -10.075 1.00 0.00 N ATOM 285 CA LYS A 72 15.599 -2.523 -10.125 1.00 0.00 C ATOM 286 C LYS A 72 16.305 -3.675 -9.406 1.00 0.00 C ATOM 287 O LYS A 72 17.484 -3.573 -9.071 1.00 0.00 O ATOM 288 CB LYS A 72 15.957 -1.142 -9.572 1.00 0.00 C ATOM 289 CG LYS A 72 15.584 -1.030 -8.092 1.00 0.00 C ATOM 290 CD LYS A 72 16.835 -0.934 -7.217 1.00 0.00 C ATOM 291 CE LYS A 72 16.791 -1.959 -6.083 1.00 0.00 C ATOM 292 NZ LYS A 72 17.167 -1.328 -4.798 1.00 0.00 N ATOM 0 H LYS A 72 13.757 -2.695 -9.140 1.00 0.00 H new ATOM 0 HA LYS A 72 15.949 -2.529 -11.157 1.00 0.00 H new ATOM 0 HB2 LYS A 72 17.025 -0.962 -9.696 1.00 0.00 H new ATOM 0 HB3 LYS A 72 15.436 -0.372 -10.141 1.00 0.00 H new ATOM 0 HG2 LYS A 72 14.959 -0.151 -7.936 1.00 0.00 H new ATOM 0 HG3 LYS A 72 14.994 -1.897 -7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 72 17.723 -1.099 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 72 16.916 0.070 -6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 72 15.790 -2.383 -6.007 1.00 0.00 H new ATOM 0 HE3 LYS A 72 17.470 -2.783 -6.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 17.132 -2.038 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 18.131 -0.944 -4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 16.503 -0.557 -4.582 1.00 0.00 H new ATOM 306 N SER A 73 15.553 -4.744 -9.190 1.00 0.00 N ATOM 307 CA SER A 73 16.092 -5.914 -8.518 1.00 0.00 C ATOM 308 C SER A 73 17.350 -6.401 -9.240 1.00 0.00 C ATOM 309 O SER A 73 17.774 -5.801 -10.227 1.00 0.00 O ATOM 310 CB SER A 73 15.054 -7.036 -8.447 1.00 0.00 C ATOM 311 OG SER A 73 14.750 -7.398 -7.102 1.00 0.00 O ATOM 0 H SER A 73 14.575 -4.825 -9.468 1.00 0.00 H new ATOM 0 HA SER A 73 16.353 -5.631 -7.498 1.00 0.00 H new ATOM 0 HB2 SER A 73 14.142 -6.718 -8.952 1.00 0.00 H new ATOM 0 HB3 SER A 73 15.427 -7.909 -8.982 1.00 0.00 H new ATOM 0 HG SER A 73 13.827 -7.723 -7.051 1.00 0.00 H new ATOM 317 N LYS A 74 17.911 -7.482 -8.721 1.00 0.00 N ATOM 318 CA LYS A 74 19.112 -8.056 -9.304 1.00 0.00 C ATOM 319 C LYS A 74 18.760 -9.378 -9.990 1.00 0.00 C ATOM 320 O LYS A 74 19.088 -9.583 -11.157 1.00 0.00 O ATOM 321 CB LYS A 74 20.212 -8.185 -8.248 1.00 0.00 C ATOM 322 CG LYS A 74 21.174 -6.997 -8.311 1.00 0.00 C ATOM 323 CD LYS A 74 22.082 -6.961 -7.080 1.00 0.00 C ATOM 324 CE LYS A 74 23.467 -6.416 -7.436 1.00 0.00 C ATOM 325 NZ LYS A 74 24.334 -6.382 -6.237 1.00 0.00 N ATOM 0 H LYS A 74 17.556 -7.976 -7.902 1.00 0.00 H new ATOM 0 HA LYS A 74 19.515 -7.396 -10.072 1.00 0.00 H new ATOM 0 HB2 LYS A 74 19.764 -8.243 -7.256 1.00 0.00 H new ATOM 0 HB3 LYS A 74 20.763 -9.113 -8.403 1.00 0.00 H new ATOM 0 HG2 LYS A 74 21.781 -7.064 -9.214 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.607 -6.068 -8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 74 21.630 -6.338 -6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 74 22.178 -7.964 -6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 74 23.923 -7.040 -8.205 1.00 0.00 H new ATOM 0 HE3 LYS A 74 23.374 -5.413 -7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 25.270 -6.010 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 23.905 -5.768 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 24.437 -7.344 -5.856 1.00 0.00 H new ATOM 339 N PHE A 75 18.095 -10.240 -9.235 1.00 0.00 N ATOM 340 CA PHE A 75 17.694 -11.536 -9.755 1.00 0.00 C ATOM 341 C PHE A 75 16.202 -11.782 -9.525 1.00 0.00 C ATOM 342 O PHE A 75 15.672 -11.459 -8.463 1.00 0.00 O ATOM 343 CB PHE A 75 18.496 -12.592 -8.991 1.00 0.00 C ATOM 344 CG PHE A 75 19.858 -12.909 -9.612 1.00 0.00 C ATOM 345 CD1 PHE A 75 20.789 -11.926 -9.747 1.00 0.00 C ATOM 346 CD2 PHE A 75 20.138 -14.173 -10.028 1.00 0.00 C ATOM 347 CE1 PHE A 75 22.053 -12.220 -10.324 1.00 0.00 C ATOM 348 CE2 PHE A 75 21.402 -14.467 -10.605 1.00 0.00 C ATOM 349 CZ PHE A 75 22.333 -13.484 -10.740 1.00 0.00 C ATOM 0 H PHE A 75 17.824 -10.066 -8.267 1.00 0.00 H new ATOM 0 HA PHE A 75 17.881 -11.580 -10.828 1.00 0.00 H new ATOM 0 HB2 PHE A 75 18.646 -12.249 -7.967 1.00 0.00 H new ATOM 0 HB3 PHE A 75 17.910 -13.510 -8.937 1.00 0.00 H new ATOM 0 HD1 PHE A 75 20.567 -10.922 -9.415 1.00 0.00 H new ATOM 0 HD2 PHE A 75 19.399 -14.953 -9.920 1.00 0.00 H new ATOM 0 HE1 PHE A 75 22.792 -11.440 -10.432 1.00 0.00 H new ATOM 0 HE2 PHE A 75 21.624 -15.471 -10.937 1.00 0.00 H new ATOM 0 HZ PHE A 75 23.295 -13.708 -11.178 1.00 0.00 H new ATOM 359 N ASP A 76 15.566 -12.352 -10.538 1.00 0.00 N ATOM 360 CA ASP A 76 14.145 -12.644 -10.460 1.00 0.00 C ATOM 361 C ASP A 76 13.910 -14.112 -10.823 1.00 0.00 C ATOM 362 O ASP A 76 14.860 -14.859 -11.050 1.00 0.00 O ATOM 363 CB ASP A 76 13.350 -11.781 -11.442 1.00 0.00 C ATOM 364 CG ASP A 76 13.717 -11.973 -12.915 1.00 0.00 C ATOM 365 OD1 ASP A 76 14.768 -11.426 -13.314 1.00 0.00 O ATOM 366 OD2 ASP A 76 12.939 -12.662 -13.609 1.00 0.00 O ATOM 0 H ASP A 76 16.009 -12.619 -11.417 1.00 0.00 H new ATOM 0 HA ASP A 76 13.813 -12.432 -9.444 1.00 0.00 H new ATOM 0 HB2 ASP A 76 12.289 -11.997 -11.316 1.00 0.00 H new ATOM 0 HB3 ASP A 76 13.495 -10.733 -11.181 1.00 0.00 H new ATOM 371 N LYS A 77 12.638 -14.481 -10.866 1.00 0.00 N ATOM 372 CA LYS A 77 12.266 -15.846 -11.197 1.00 0.00 C ATOM 373 C LYS A 77 13.224 -16.387 -12.261 1.00 0.00 C ATOM 374 O LYS A 77 13.745 -15.628 -13.076 1.00 0.00 O ATOM 375 CB LYS A 77 10.793 -15.917 -11.604 1.00 0.00 C ATOM 376 CG LYS A 77 10.135 -17.187 -11.061 1.00 0.00 C ATOM 377 CD LYS A 77 9.823 -18.169 -12.193 1.00 0.00 C ATOM 378 CE LYS A 77 8.363 -18.049 -12.635 1.00 0.00 C ATOM 379 NZ LYS A 77 7.515 -19.003 -11.886 1.00 0.00 N ATOM 0 H LYS A 77 11.852 -13.859 -10.677 1.00 0.00 H new ATOM 0 HA LYS A 77 12.362 -16.489 -10.322 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.265 -15.040 -11.228 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.711 -15.897 -12.691 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.795 -17.661 -10.335 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.216 -16.929 -10.535 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.481 -17.974 -13.040 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.024 -19.188 -11.861 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.009 -17.031 -12.470 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.283 -18.244 -13.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 6.527 -18.909 -12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.843 -19.974 -12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.578 -18.798 -10.868 1.00 0.00 H new ATOM 393 N ASP A 78 13.427 -17.696 -12.218 1.00 0.00 N ATOM 394 CA ASP A 78 14.313 -18.347 -13.168 1.00 0.00 C ATOM 395 C ASP A 78 15.725 -17.781 -13.012 1.00 0.00 C ATOM 396 O ASP A 78 16.584 -18.004 -13.864 1.00 0.00 O ATOM 397 CB ASP A 78 13.858 -18.096 -14.607 1.00 0.00 C ATOM 398 CG ASP A 78 14.914 -18.380 -15.677 1.00 0.00 C ATOM 399 OD1 ASP A 78 14.958 -19.541 -16.137 1.00 0.00 O ATOM 400 OD2 ASP A 78 15.653 -17.429 -16.012 1.00 0.00 O ATOM 0 H ASP A 78 12.993 -18.323 -11.540 1.00 0.00 H new ATOM 0 HA ASP A 78 14.295 -19.418 -12.967 1.00 0.00 H new ATOM 0 HB2 ASP A 78 12.983 -18.714 -14.809 1.00 0.00 H new ATOM 0 HB3 ASP A 78 13.542 -17.057 -14.696 1.00 0.00 H new ATOM 405 N GLY A 79 15.922 -17.060 -11.918 1.00 0.00 N ATOM 406 CA GLY A 79 17.216 -16.460 -11.640 1.00 0.00 C ATOM 407 C GLY A 79 17.647 -15.533 -12.779 1.00 0.00 C ATOM 408 O GLY A 79 18.808 -15.541 -13.185 1.00 0.00 O ATOM 0 H GLY A 79 15.207 -16.878 -11.214 1.00 0.00 H new ATOM 0 HA2 GLY A 79 17.167 -15.898 -10.707 1.00 0.00 H new ATOM 0 HA3 GLY A 79 17.962 -17.243 -11.502 1.00 0.00 H new ATOM 412 N ASN A 80 16.688 -14.756 -13.261 1.00 0.00 N ATOM 413 CA ASN A 80 16.954 -13.825 -14.344 1.00 0.00 C ATOM 414 C ASN A 80 17.519 -12.525 -13.767 1.00 0.00 C ATOM 415 O ASN A 80 17.022 -12.020 -12.762 1.00 0.00 O ATOM 416 CB ASN A 80 15.671 -13.485 -15.106 1.00 0.00 C ATOM 417 CG ASN A 80 15.381 -14.530 -16.185 1.00 0.00 C ATOM 418 OD1 ASN A 80 16.063 -14.626 -17.192 1.00 0.00 O ATOM 419 ND2 ASN A 80 14.334 -15.306 -15.920 1.00 0.00 N ATOM 0 H ASN A 80 15.726 -14.752 -12.921 1.00 0.00 H new ATOM 0 HA ASN A 80 17.665 -14.294 -15.024 1.00 0.00 H new ATOM 0 HB2 ASN A 80 14.833 -13.433 -14.410 1.00 0.00 H new ATOM 0 HB3 ASN A 80 15.766 -12.501 -15.564 1.00 0.00 H new ATOM 0 HD21 ASN A 80 14.059 -16.035 -16.579 1.00 0.00 H new ATOM 0 HD22 ASN A 80 13.806 -15.173 -15.058 1.00 0.00 H new ATOM 426 N PRO A 81 18.578 -12.008 -14.446 1.00 0.00 N ATOM 427 CA PRO A 81 19.216 -10.777 -14.012 1.00 0.00 C ATOM 428 C PRO A 81 18.355 -9.561 -14.359 1.00 0.00 C ATOM 429 O PRO A 81 18.368 -9.091 -15.495 1.00 0.00 O ATOM 430 CB PRO A 81 20.567 -10.767 -14.709 1.00 0.00 C ATOM 431 CG PRO A 81 20.448 -11.750 -15.862 1.00 0.00 C ATOM 432 CD PRO A 81 19.193 -12.579 -15.641 1.00 0.00 C ATOM 0 HA PRO A 81 19.341 -10.727 -12.930 1.00 0.00 H new ATOM 0 HB2 PRO A 81 20.813 -9.769 -15.071 1.00 0.00 H new ATOM 0 HB3 PRO A 81 21.362 -11.062 -14.024 1.00 0.00 H new ATOM 0 HG2 PRO A 81 20.392 -11.219 -16.812 1.00 0.00 H new ATOM 0 HG3 PRO A 81 21.327 -12.393 -15.908 1.00 0.00 H new ATOM 0 HD2 PRO A 81 18.523 -12.519 -16.498 1.00 0.00 H new ATOM 0 HD3 PRO A 81 19.434 -13.632 -15.498 1.00 0.00 H new ATOM 440 N LEU A 82 17.627 -9.086 -13.358 1.00 0.00 N ATOM 441 CA LEU A 82 16.762 -7.934 -13.543 1.00 0.00 C ATOM 442 C LEU A 82 17.469 -6.907 -14.431 1.00 0.00 C ATOM 443 O LEU A 82 18.694 -6.917 -14.541 1.00 0.00 O ATOM 444 CB LEU A 82 16.317 -7.375 -12.190 1.00 0.00 C ATOM 445 CG LEU A 82 15.074 -8.019 -11.574 1.00 0.00 C ATOM 446 CD1 LEU A 82 13.965 -8.177 -12.617 1.00 0.00 C ATOM 447 CD2 LEU A 82 15.421 -9.348 -10.901 1.00 0.00 C ATOM 0 H LEU A 82 17.619 -9.479 -12.417 1.00 0.00 H new ATOM 0 HA LEU A 82 15.846 -8.224 -14.058 1.00 0.00 H new ATOM 0 HB2 LEU A 82 17.143 -7.480 -11.486 1.00 0.00 H new ATOM 0 HB3 LEU A 82 16.130 -6.307 -12.304 1.00 0.00 H new ATOM 0 HG LEU A 82 14.694 -7.355 -10.798 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.092 -8.637 -12.153 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.693 -7.197 -13.010 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.319 -8.809 -13.431 1.00 0.00 H new ATOM 0 HD21 LEU A 82 14.519 -9.785 -10.471 1.00 0.00 H new ATOM 0 HD22 LEU A 82 15.839 -10.032 -11.640 1.00 0.00 H new ATOM 0 HD23 LEU A 82 16.153 -9.176 -10.112 1.00 0.00 H new ATOM 459 N PRO A 83 16.646 -6.024 -15.056 1.00 0.00 N ATOM 460 CA PRO A 83 17.180 -4.993 -15.930 1.00 0.00 C ATOM 461 C PRO A 83 17.828 -3.869 -15.119 1.00 0.00 C ATOM 462 O PRO A 83 17.608 -3.761 -13.914 1.00 0.00 O ATOM 463 CB PRO A 83 15.993 -4.522 -16.754 1.00 0.00 C ATOM 464 CG PRO A 83 14.755 -4.972 -15.996 1.00 0.00 C ATOM 465 CD PRO A 83 15.191 -5.983 -14.948 1.00 0.00 C ATOM 0 HA PRO A 83 17.976 -5.361 -16.577 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.006 -3.439 -16.873 1.00 0.00 H new ATOM 0 HB3 PRO A 83 16.016 -4.953 -17.755 1.00 0.00 H new ATOM 0 HG2 PRO A 83 14.266 -4.120 -15.524 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.031 -5.418 -16.678 1.00 0.00 H new ATOM 0 HD2 PRO A 83 14.876 -5.679 -13.950 1.00 0.00 H new ATOM 0 HD3 PRO A 83 14.752 -6.963 -15.136 1.00 0.00 H new ATOM 473 N PRO A 84 18.635 -3.038 -15.832 1.00 0.00 N ATOM 474 CA PRO A 84 19.317 -1.926 -15.192 1.00 0.00 C ATOM 475 C PRO A 84 18.343 -0.783 -14.896 1.00 0.00 C ATOM 476 O PRO A 84 17.152 -1.014 -14.698 1.00 0.00 O ATOM 477 CB PRO A 84 20.420 -1.531 -16.160 1.00 0.00 C ATOM 478 CG PRO A 84 20.028 -2.124 -17.504 1.00 0.00 C ATOM 479 CD PRO A 84 18.919 -3.135 -17.261 1.00 0.00 C ATOM 0 HA PRO A 84 19.734 -2.191 -14.221 1.00 0.00 H new ATOM 0 HB2 PRO A 84 20.514 -0.447 -16.224 1.00 0.00 H new ATOM 0 HB3 PRO A 84 21.385 -1.915 -15.830 1.00 0.00 H new ATOM 0 HG2 PRO A 84 19.689 -1.341 -18.183 1.00 0.00 H new ATOM 0 HG3 PRO A 84 20.886 -2.604 -17.974 1.00 0.00 H new ATOM 0 HD2 PRO A 84 18.036 -2.905 -17.857 1.00 0.00 H new ATOM 0 HD3 PRO A 84 19.234 -4.142 -17.535 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 11.110 -6.752 -9.369 1.00 0.00 ZN