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= -0.11 USER MOD Single : A 68 LYS NZ :NH3+ 139:sc= 0 (180deg=-0.198) 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 148:sc= 0.147 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= -3.54! 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 3.080 -2.087 -1.928 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 0.874 -1.731 -2.442 1.00 0.00 N ATOM 16 CA PRO A 55 0.695 -3.013 -3.101 1.00 0.00 C ATOM 17 C PRO A 55 1.352 -3.016 -4.483 1.00 0.00 C ATOM 18 O PRO A 55 0.746 -2.587 -5.463 1.00 0.00 O ATOM 19 CB PRO A 55 -0.809 -3.219 -3.158 1.00 0.00 C ATOM 20 CG PRO A 55 -1.427 -1.845 -2.953 1.00 0.00 C ATOM 21 CD PRO A 55 -0.339 -0.919 -2.434 1.00 0.00 C ATOM 0 HA PRO A 55 1.176 -3.832 -2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.109 -3.643 -4.116 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.137 -3.914 -2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.836 -1.466 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.253 -1.900 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.231 -0.040 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.569 -0.561 -1.431 1.00 0.00 H new ATOM 29 N GLY A 56 2.584 -3.503 -4.516 1.00 0.00 N ATOM 30 CA GLY A 56 3.330 -3.567 -5.762 1.00 0.00 C ATOM 31 C GLY A 56 3.097 -4.902 -6.472 1.00 0.00 C ATOM 32 O GLY A 56 4.043 -5.642 -6.737 1.00 0.00 O ATOM 0 H GLY A 56 3.084 -3.857 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 56 3.028 -2.747 -6.413 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.394 -3.439 -5.560 1.00 0.00 H new ATOM 36 N LEU A 57 1.831 -5.169 -6.761 1.00 0.00 N ATOM 37 CA LEU A 57 1.462 -6.402 -7.436 1.00 0.00 C ATOM 38 C LEU A 57 2.015 -6.383 -8.862 1.00 0.00 C ATOM 39 O LEU A 57 1.523 -5.643 -9.712 1.00 0.00 O ATOM 40 CB LEU A 57 -0.051 -6.619 -7.365 1.00 0.00 C ATOM 41 CG LEU A 57 -0.541 -8.035 -7.676 1.00 0.00 C ATOM 42 CD1 LEU A 57 0.486 -9.079 -7.234 1.00 0.00 C ATOM 43 CD2 LEU A 57 -1.917 -8.286 -7.057 1.00 0.00 C ATOM 0 H LEU A 57 1.049 -4.553 -6.540 1.00 0.00 H new ATOM 0 HA LEU A 57 1.908 -7.260 -6.933 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.390 -6.350 -6.365 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.530 -5.929 -8.060 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.652 -8.130 -8.756 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.114 -10.077 -7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.426 -8.911 -7.760 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.652 -8.994 -6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.243 -9.299 -7.293 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.857 -8.167 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.634 -7.571 -7.461 1.00 0.00 H new ATOM 55 N CYS A 58 3.030 -7.205 -9.080 1.00 0.00 N ATOM 56 CA CYS A 58 3.655 -7.292 -10.389 1.00 0.00 C ATOM 57 C CYS A 58 2.555 -7.476 -11.436 1.00 0.00 C ATOM 58 O CYS A 58 1.975 -8.555 -11.550 1.00 0.00 O ATOM 59 CB CYS A 58 4.692 -8.416 -10.448 1.00 0.00 C ATOM 60 SG CYS A 58 5.540 -8.401 -12.069 1.00 0.00 S ATOM 0 H CYS A 58 3.436 -7.817 -8.372 1.00 0.00 H new ATOM 0 HA CYS A 58 4.201 -6.371 -10.595 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.420 -8.293 -9.646 1.00 0.00 H new ATOM 0 HB3 CYS A 58 4.206 -9.379 -10.292 1.00 0.00 H new ATOM 65 N PRO A 59 2.292 -6.377 -12.193 1.00 0.00 N ATOM 66 CA PRO A 59 1.271 -6.406 -13.226 1.00 0.00 C ATOM 67 C PRO A 59 1.756 -7.179 -14.455 1.00 0.00 C ATOM 68 O PRO A 59 1.039 -7.287 -15.448 1.00 0.00 O ATOM 69 CB PRO A 59 0.970 -4.947 -13.524 1.00 0.00 C ATOM 70 CG PRO A 59 2.155 -4.159 -12.988 1.00 0.00 C ATOM 71 CD PRO A 59 2.958 -5.082 -12.086 1.00 0.00 C ATOM 0 HA PRO A 59 0.368 -6.928 -12.910 1.00 0.00 H new ATOM 0 HB2 PRO A 59 0.845 -4.785 -14.595 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.043 -4.633 -13.044 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.773 -3.794 -13.808 1.00 0.00 H new ATOM 0 HG3 PRO A 59 1.813 -3.285 -12.433 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.998 -5.144 -12.408 1.00 0.00 H new ATOM 0 HD3 PRO A 59 2.963 -4.723 -11.057 1.00 0.00 H new ATOM 79 N ARG A 60 2.971 -7.697 -14.346 1.00 0.00 N ATOM 80 CA ARG A 60 3.560 -8.457 -15.436 1.00 0.00 C ATOM 81 C ARG A 60 3.233 -9.944 -15.284 1.00 0.00 C ATOM 82 O ARG A 60 2.500 -10.508 -16.095 1.00 0.00 O ATOM 83 CB ARG A 60 5.079 -8.277 -15.474 1.00 0.00 C ATOM 84 CG ARG A 60 5.508 -7.490 -16.714 1.00 0.00 C ATOM 85 CD ARG A 60 4.910 -6.081 -16.702 1.00 0.00 C ATOM 86 NE ARG A 60 5.103 -5.439 -18.021 1.00 0.00 N ATOM 87 CZ ARG A 60 4.313 -5.649 -19.082 1.00 0.00 C ATOM 88 NH1 ARG A 60 3.271 -6.487 -18.987 1.00 0.00 N ATOM 89 NH2 ARG A 60 4.564 -5.022 -20.240 1.00 0.00 N ATOM 0 H ARG A 60 3.563 -7.606 -13.521 1.00 0.00 H new ATOM 0 HA ARG A 60 3.137 -8.082 -16.368 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.409 -7.755 -14.576 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.564 -9.253 -15.473 1.00 0.00 H new ATOM 0 HG2 ARG A 60 6.596 -7.427 -16.751 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.188 -8.017 -17.613 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.847 -6.130 -16.464 1.00 0.00 H new ATOM 0 HD3 ARG A 60 5.384 -5.482 -15.924 1.00 0.00 H new ATOM 0 HE ARG A 60 5.887 -4.796 -18.129 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.080 -6.965 -18.106 1.00 0.00 H new ATOM 0 HH12 ARG A 60 2.670 -6.647 -19.795 1.00 0.00 H new ATOM 0 HH21 ARG A 60 5.357 -4.385 -20.313 1.00 0.00 H new ATOM 0 HH22 ARG A 60 3.962 -5.182 -21.048 1.00 0.00 H new ATOM 103 N CYS A 61 3.792 -10.536 -14.239 1.00 0.00 N ATOM 104 CA CYS A 61 3.569 -11.947 -13.970 1.00 0.00 C ATOM 105 C CYS A 61 2.248 -12.088 -13.212 1.00 0.00 C ATOM 106 O CYS A 61 1.504 -13.043 -13.427 1.00 0.00 O ATOM 107 CB CYS A 61 4.737 -12.568 -13.203 1.00 0.00 C ATOM 108 SG CYS A 61 4.924 -11.749 -11.577 1.00 0.00 S ATOM 0 H CYS A 61 4.399 -10.065 -13.568 1.00 0.00 H new ATOM 0 HA CYS A 61 3.507 -12.494 -14.911 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.565 -13.635 -13.064 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.657 -12.465 -13.779 1.00 0.00 H new ATOM 113 N LYS A 62 1.997 -11.123 -12.340 1.00 0.00 N ATOM 114 CA LYS A 62 0.779 -11.127 -11.548 1.00 0.00 C ATOM 115 C LYS A 62 0.732 -12.400 -10.700 1.00 0.00 C ATOM 116 O LYS A 62 -0.334 -12.984 -10.508 1.00 0.00 O ATOM 117 CB LYS A 62 -0.445 -10.942 -12.447 1.00 0.00 C ATOM 118 CG LYS A 62 -0.846 -9.467 -12.529 1.00 0.00 C ATOM 119 CD LYS A 62 -2.363 -9.318 -12.658 1.00 0.00 C ATOM 120 CE LYS A 62 -2.723 -8.143 -13.570 1.00 0.00 C ATOM 121 NZ LYS A 62 -3.187 -6.989 -12.769 1.00 0.00 N ATOM 0 H LYS A 62 2.617 -10.332 -12.164 1.00 0.00 H new ATOM 0 HA LYS A 62 0.770 -10.283 -10.858 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.228 -11.320 -13.446 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -1.278 -11.528 -12.059 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.500 -8.942 -11.639 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.357 -9.000 -13.384 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -2.790 -10.238 -13.058 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -2.802 -9.166 -11.672 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -1.855 -7.856 -14.163 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -3.502 -8.444 -14.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -3.427 -6.200 -13.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -4.028 -7.262 -12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -2.432 -6.692 -12.118 1.00 0.00 H new ATOM 135 N LYS A 63 1.900 -12.794 -10.215 1.00 0.00 N ATOM 136 CA LYS A 63 2.006 -13.987 -9.392 1.00 0.00 C ATOM 137 C LYS A 63 2.664 -13.625 -8.059 1.00 0.00 C ATOM 138 O LYS A 63 3.052 -14.507 -7.295 1.00 0.00 O ATOM 139 CB LYS A 63 2.729 -15.100 -10.153 1.00 0.00 C ATOM 140 CG LYS A 63 1.820 -15.715 -11.220 1.00 0.00 C ATOM 141 CD LYS A 63 2.362 -17.066 -11.690 1.00 0.00 C ATOM 142 CE LYS A 63 1.956 -18.184 -10.728 1.00 0.00 C ATOM 143 NZ LYS A 63 1.622 -19.416 -11.478 1.00 0.00 N ATOM 0 H LYS A 63 2.782 -12.308 -10.376 1.00 0.00 H new ATOM 0 HA LYS A 63 1.016 -14.381 -9.162 1.00 0.00 H new ATOM 0 HB2 LYS A 63 3.628 -14.700 -10.622 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.051 -15.873 -9.455 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.815 -15.843 -10.817 1.00 0.00 H new ATOM 0 HG3 LYS A 63 1.739 -15.036 -12.069 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.985 -17.286 -12.689 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.449 -17.021 -11.763 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.769 -18.385 -10.030 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.098 -17.868 -10.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.348 -20.165 -10.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.832 -19.224 -12.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.451 -19.725 -12.025 1.00 0.00 H new ATOM 157 N GLY A 64 2.770 -12.326 -7.821 1.00 0.00 N ATOM 158 CA GLY A 64 3.375 -11.837 -6.594 1.00 0.00 C ATOM 159 C GLY A 64 3.607 -10.326 -6.661 1.00 0.00 C ATOM 160 O GLY A 64 3.459 -9.718 -7.720 1.00 0.00 O ATOM 0 H GLY A 64 2.447 -11.597 -8.457 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.730 -12.072 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.323 -12.347 -6.424 1.00 0.00 H new ATOM 164 N TYR A 65 3.967 -9.763 -5.517 1.00 0.00 N ATOM 165 CA TYR A 65 4.221 -8.335 -5.433 1.00 0.00 C ATOM 166 C TYR A 65 5.718 -8.038 -5.535 1.00 0.00 C ATOM 167 O TYR A 65 6.496 -8.446 -4.674 1.00 0.00 O ATOM 168 CB TYR A 65 3.719 -7.898 -4.055 1.00 0.00 C ATOM 169 CG TYR A 65 2.196 -7.911 -3.915 1.00 0.00 C ATOM 170 CD1 TYR A 65 1.551 -9.055 -3.492 1.00 0.00 C ATOM 171 CD2 TYR A 65 1.466 -6.777 -4.211 1.00 0.00 C ATOM 172 CE1 TYR A 65 0.117 -9.067 -3.360 1.00 0.00 C ATOM 173 CE2 TYR A 65 0.033 -6.789 -4.079 1.00 0.00 C ATOM 174 CZ TYR A 65 -0.571 -7.933 -3.660 1.00 0.00 C ATOM 175 OH TYR A 65 -1.926 -7.944 -3.536 1.00 0.00 O ATOM 0 H TYR A 65 4.089 -10.270 -4.640 1.00 0.00 H new ATOM 0 HA TYR A 65 3.722 -7.808 -6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.149 -8.554 -3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.084 -6.892 -3.849 1.00 0.00 H new ATOM 0 HD1 TYR A 65 2.122 -9.942 -3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.970 -5.881 -4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -0.400 -9.956 -3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.550 -5.909 -4.308 1.00 0.00 H new ATOM 0 HH TYR A 65 -2.284 -7.066 -3.783 1.00 0.00 H new ATOM 185 N HIS A 66 6.077 -7.328 -6.595 1.00 0.00 N ATOM 186 CA HIS A 66 7.467 -6.971 -6.821 1.00 0.00 C ATOM 187 C HIS A 66 7.579 -6.116 -8.085 1.00 0.00 C ATOM 188 O HIS A 66 6.704 -6.162 -8.948 1.00 0.00 O ATOM 189 CB HIS A 66 8.348 -8.221 -6.871 1.00 0.00 C ATOM 190 CG HIS A 66 7.977 -9.190 -7.968 1.00 0.00 C ATOM 191 ND1 HIS A 66 7.625 -10.505 -7.719 1.00 0.00 N ATOM 192 CD2 HIS A 66 7.907 -9.021 -9.320 1.00 0.00 C ATOM 193 CE1 HIS A 66 7.357 -11.092 -8.877 1.00 0.00 C ATOM 194 NE2 HIS A 66 7.534 -10.171 -9.867 1.00 0.00 N ATOM 0 H HIS A 66 5.429 -6.991 -7.307 1.00 0.00 H new ATOM 0 HA HIS A 66 7.832 -6.373 -5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 66 9.386 -7.916 -7.005 1.00 0.00 H new ATOM 0 HB3 HIS A 66 8.288 -8.734 -5.911 1.00 0.00 H new ATOM 0 HD1 HIS A 66 7.580 -10.947 -6.801 1.00 0.00 H new ATOM 0 HD2 HIS A 66 8.119 -8.107 -9.854 1.00 0.00 H new ATOM 0 HE1 HIS A 66 7.052 -12.119 -9.013 1.00 0.00 H new ATOM 202 N TRP A 67 8.662 -5.357 -8.153 1.00 0.00 N ATOM 203 CA TRP A 67 8.900 -4.493 -9.297 1.00 0.00 C ATOM 204 C TRP A 67 9.358 -5.369 -10.464 1.00 0.00 C ATOM 205 O TRP A 67 10.001 -6.397 -10.258 1.00 0.00 O ATOM 206 CB TRP A 67 9.899 -3.387 -8.951 1.00 0.00 C ATOM 207 CG TRP A 67 9.299 -2.237 -8.140 1.00 0.00 C ATOM 208 CD1 TRP A 67 9.092 -2.180 -6.817 1.00 0.00 C ATOM 209 CD2 TRP A 67 8.833 -0.972 -8.656 1.00 0.00 C ATOM 210 NE1 TRP A 67 8.529 -0.977 -6.444 1.00 0.00 N ATOM 211 CE2 TRP A 67 8.367 -0.219 -7.598 1.00 0.00 C ATOM 212 CE3 TRP A 67 8.806 -0.481 -9.973 1.00 0.00 C ATOM 213 CZ2 TRP A 67 7.841 1.070 -7.748 1.00 0.00 C ATOM 214 CZ3 TRP A 67 8.277 0.808 -10.106 1.00 0.00 C ATOM 215 CH2 TRP A 67 7.804 1.580 -9.051 1.00 0.00 C ATOM 0 H TRP A 67 9.385 -5.322 -7.434 1.00 0.00 H new ATOM 0 HA TRP A 67 7.985 -3.977 -9.587 1.00 0.00 H new ATOM 0 HB2 TRP A 67 10.726 -3.821 -8.389 1.00 0.00 H new ATOM 0 HB3 TRP A 67 10.317 -2.987 -9.875 1.00 0.00 H new ATOM 0 HD1 TRP A 67 9.335 -2.976 -6.129 1.00 0.00 H new ATOM 0 HE1 TRP A 67 8.278 -0.696 -5.496 1.00 0.00 H new ATOM 0 HE3 TRP A 67 9.165 -1.053 -10.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 7.483 1.640 -6.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 8.233 1.233 -11.098 1.00 0.00 H new ATOM 0 HH2 TRP A 67 7.410 2.568 -9.236 1.00 0.00 H new ATOM 226 N LYS A 68 9.008 -4.930 -11.665 1.00 0.00 N ATOM 227 CA LYS A 68 9.376 -5.662 -12.865 1.00 0.00 C ATOM 228 C LYS A 68 10.883 -5.929 -12.854 1.00 0.00 C ATOM 229 O LYS A 68 11.322 -7.040 -13.143 1.00 0.00 O ATOM 230 CB LYS A 68 8.892 -4.922 -14.113 1.00 0.00 C ATOM 231 CG LYS A 68 7.368 -4.789 -14.116 1.00 0.00 C ATOM 232 CD LYS A 68 6.932 -3.482 -14.781 1.00 0.00 C ATOM 233 CE LYS A 68 6.525 -2.443 -13.734 1.00 0.00 C ATOM 234 NZ LYS A 68 7.720 -1.773 -13.176 1.00 0.00 N ATOM 0 H LYS A 68 8.474 -4.077 -11.832 1.00 0.00 H new ATOM 0 HA LYS A 68 8.881 -6.633 -12.885 1.00 0.00 H new ATOM 0 HB2 LYS A 68 9.347 -3.932 -14.152 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.216 -5.457 -15.006 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.927 -5.634 -14.644 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.995 -4.822 -13.092 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.747 -3.090 -15.390 1.00 0.00 H new ATOM 0 HD3 LYS A 68 6.095 -3.673 -15.453 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.864 -1.703 -14.185 1.00 0.00 H new ATOM 0 HE3 LYS A 68 5.964 -2.925 -12.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.529 -0.756 -13.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.946 -2.183 -12.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.526 -1.908 -13.819 1.00 0.00 H new ATOM 248 N SER A 69 11.632 -4.890 -12.516 1.00 0.00 N ATOM 249 CA SER A 69 13.080 -4.998 -12.463 1.00 0.00 C ATOM 250 C SER A 69 13.489 -6.065 -11.445 1.00 0.00 C ATOM 251 O SER A 69 14.534 -6.697 -11.589 1.00 0.00 O ATOM 252 CB SER A 69 13.720 -3.654 -12.108 1.00 0.00 C ATOM 253 OG SER A 69 15.140 -3.744 -12.027 1.00 0.00 O ATOM 0 H SER A 69 11.264 -3.970 -12.276 1.00 0.00 H new ATOM 0 HA SER A 69 13.437 -5.291 -13.450 1.00 0.00 H new ATOM 0 HB2 SER A 69 13.446 -2.912 -12.858 1.00 0.00 H new ATOM 0 HB3 SER A 69 13.324 -3.304 -11.155 1.00 0.00 H new ATOM 0 HG SER A 69 15.511 -2.866 -11.800 1.00 0.00 H new ATOM 259 N GLU A 70 12.642 -6.233 -10.440 1.00 0.00 N ATOM 260 CA GLU A 70 12.902 -7.213 -9.399 1.00 0.00 C ATOM 261 C GLU A 70 12.198 -8.532 -9.724 1.00 0.00 C ATOM 262 O GLU A 70 12.457 -9.552 -9.087 1.00 0.00 O ATOM 263 CB GLU A 70 12.472 -6.685 -8.029 1.00 0.00 C ATOM 264 CG GLU A 70 13.404 -5.570 -7.554 1.00 0.00 C ATOM 265 CD GLU A 70 14.253 -6.032 -6.368 1.00 0.00 C ATOM 266 OE1 GLU A 70 15.351 -6.569 -6.630 1.00 0.00 O ATOM 267 OE2 GLU A 70 13.784 -5.838 -5.225 1.00 0.00 O ATOM 0 H GLU A 70 11.776 -5.707 -10.324 1.00 0.00 H new ATOM 0 HA GLU A 70 13.976 -7.397 -9.360 1.00 0.00 H new ATOM 0 HB2 GLU A 70 11.450 -6.311 -8.084 1.00 0.00 H new ATOM 0 HB3 GLU A 70 12.475 -7.499 -7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 70 14.054 -5.261 -8.373 1.00 0.00 H new ATOM 0 HG3 GLU A 70 12.817 -4.698 -7.267 1.00 0.00 H new ATOM 274 N CYS A 71 11.321 -8.469 -10.715 1.00 0.00 N ATOM 275 CA CYS A 71 10.577 -9.646 -11.133 1.00 0.00 C ATOM 276 C CYS A 71 11.575 -10.774 -11.403 1.00 0.00 C ATOM 277 O CYS A 71 12.464 -10.634 -12.241 1.00 0.00 O ATOM 278 CB CYS A 71 9.699 -9.357 -12.352 1.00 0.00 C ATOM 279 SG CYS A 71 8.831 -10.881 -12.873 1.00 0.00 S ATOM 0 H CYS A 71 11.109 -7.621 -11.241 1.00 0.00 H new ATOM 0 HA CYS A 71 9.894 -9.948 -10.339 1.00 0.00 H new ATOM 0 HB2 CYS A 71 8.974 -8.579 -12.112 1.00 0.00 H new ATOM 0 HB3 CYS A 71 10.312 -8.980 -13.171 1.00 0.00 H new ATOM 284 N LYS A 72 11.394 -11.867 -10.676 1.00 0.00 N ATOM 285 CA LYS A 72 12.267 -13.019 -10.827 1.00 0.00 C ATOM 286 C LYS A 72 11.448 -14.213 -11.321 1.00 0.00 C ATOM 287 O LYS A 72 11.934 -15.343 -11.327 1.00 0.00 O ATOM 288 CB LYS A 72 13.026 -13.289 -9.526 1.00 0.00 C ATOM 289 CG LYS A 72 14.538 -13.198 -9.744 1.00 0.00 C ATOM 290 CD LYS A 72 15.284 -14.167 -8.826 1.00 0.00 C ATOM 291 CE LYS A 72 16.363 -14.931 -9.595 1.00 0.00 C ATOM 292 NZ LYS A 72 17.708 -14.427 -9.241 1.00 0.00 N ATOM 0 H LYS A 72 10.656 -11.979 -9.981 1.00 0.00 H new ATOM 0 HA LYS A 72 13.030 -12.823 -11.580 1.00 0.00 H new ATOM 0 HB2 LYS A 72 12.721 -12.569 -8.767 1.00 0.00 H new ATOM 0 HB3 LYS A 72 12.768 -14.279 -9.149 1.00 0.00 H new ATOM 0 HG2 LYS A 72 14.773 -13.423 -10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 72 14.876 -12.179 -9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 72 15.740 -13.616 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 72 14.579 -14.872 -8.385 1.00 0.00 H new ATOM 0 HE2 LYS A 72 16.296 -15.995 -9.367 1.00 0.00 H new ATOM 0 HE3 LYS A 72 16.199 -14.823 -10.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 18.428 -14.957 -9.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 17.774 -13.417 -9.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 17.868 -14.552 -8.221 1.00 0.00 H new ATOM 306 N SER A 73 10.220 -13.922 -11.722 1.00 0.00 N ATOM 307 CA SER A 73 9.329 -14.958 -12.217 1.00 0.00 C ATOM 308 C SER A 73 9.905 -15.580 -13.490 1.00 0.00 C ATOM 309 O SER A 73 10.870 -15.066 -14.055 1.00 0.00 O ATOM 310 CB SER A 73 7.930 -14.400 -12.485 1.00 0.00 C ATOM 311 OG SER A 73 7.050 -14.615 -11.385 1.00 0.00 O ATOM 0 H SER A 73 9.820 -12.984 -11.714 1.00 0.00 H new ATOM 0 HA SER A 73 9.243 -15.729 -11.451 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.999 -13.332 -12.691 1.00 0.00 H new ATOM 0 HB3 SER A 73 7.517 -14.870 -13.377 1.00 0.00 H new ATOM 0 HG SER A 73 6.407 -13.877 -11.331 1.00 0.00 H new ATOM 317 N LYS A 74 9.290 -16.677 -13.906 1.00 0.00 N ATOM 318 CA LYS A 74 9.730 -17.374 -15.103 1.00 0.00 C ATOM 319 C LYS A 74 8.769 -17.062 -16.252 1.00 0.00 C ATOM 320 O LYS A 74 9.201 -16.804 -17.374 1.00 0.00 O ATOM 321 CB LYS A 74 9.889 -18.870 -14.823 1.00 0.00 C ATOM 322 CG LYS A 74 11.366 -19.272 -14.817 1.00 0.00 C ATOM 323 CD LYS A 74 11.537 -20.722 -14.359 1.00 0.00 C ATOM 324 CE LYS A 74 12.107 -21.589 -15.484 1.00 0.00 C ATOM 325 NZ LYS A 74 13.113 -22.534 -14.950 1.00 0.00 N ATOM 0 H LYS A 74 8.490 -17.101 -13.436 1.00 0.00 H new ATOM 0 HA LYS A 74 10.716 -17.023 -15.408 1.00 0.00 H new ATOM 0 HB2 LYS A 74 9.438 -19.114 -13.861 1.00 0.00 H new ATOM 0 HB3 LYS A 74 9.355 -19.444 -15.580 1.00 0.00 H new ATOM 0 HG2 LYS A 74 11.784 -19.151 -15.816 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.924 -18.610 -14.156 1.00 0.00 H new ATOM 0 HD2 LYS A 74 12.201 -20.758 -13.495 1.00 0.00 H new ATOM 0 HD3 LYS A 74 10.575 -21.122 -14.039 1.00 0.00 H new ATOM 0 HE2 LYS A 74 11.302 -22.141 -15.969 1.00 0.00 H new ATOM 0 HE3 LYS A 74 12.562 -20.955 -16.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 13.490 -23.115 -15.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 13.889 -22.001 -14.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 12.668 -23.151 -14.241 1.00 0.00 H new ATOM 339 N PHE A 75 7.484 -17.096 -15.931 1.00 0.00 N ATOM 340 CA PHE A 75 6.458 -16.820 -16.923 1.00 0.00 C ATOM 341 C PHE A 75 5.517 -15.712 -16.445 1.00 0.00 C ATOM 342 O PHE A 75 5.257 -15.587 -15.249 1.00 0.00 O ATOM 343 CB PHE A 75 5.655 -18.110 -17.107 1.00 0.00 C ATOM 344 CG PHE A 75 6.310 -19.121 -18.051 1.00 0.00 C ATOM 345 CD1 PHE A 75 6.040 -19.080 -19.383 1.00 0.00 C ATOM 346 CD2 PHE A 75 7.161 -20.059 -17.557 1.00 0.00 C ATOM 347 CE1 PHE A 75 6.647 -20.019 -20.259 1.00 0.00 C ATOM 348 CE2 PHE A 75 7.769 -20.997 -18.433 1.00 0.00 C ATOM 349 CZ PHE A 75 7.499 -20.957 -19.766 1.00 0.00 C ATOM 0 H PHE A 75 7.130 -17.310 -14.999 1.00 0.00 H new ATOM 0 HA PHE A 75 6.920 -16.491 -17.854 1.00 0.00 H new ATOM 0 HB2 PHE A 75 5.511 -18.578 -16.133 1.00 0.00 H new ATOM 0 HB3 PHE A 75 4.666 -17.859 -17.490 1.00 0.00 H new ATOM 0 HD1 PHE A 75 5.364 -18.334 -19.775 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.375 -20.091 -16.499 1.00 0.00 H new ATOM 0 HE1 PHE A 75 6.432 -19.988 -21.317 1.00 0.00 H new ATOM 0 HE2 PHE A 75 8.446 -21.742 -18.041 1.00 0.00 H new ATOM 0 HZ PHE A 75 7.961 -21.670 -20.432 1.00 0.00 H new ATOM 359 N ASP A 76 5.034 -14.936 -17.404 1.00 0.00 N ATOM 360 CA ASP A 76 4.128 -13.843 -17.096 1.00 0.00 C ATOM 361 C ASP A 76 2.948 -13.874 -18.070 1.00 0.00 C ATOM 362 O ASP A 76 2.851 -14.773 -18.904 1.00 0.00 O ATOM 363 CB ASP A 76 4.827 -12.490 -17.243 1.00 0.00 C ATOM 364 CG ASP A 76 4.927 -11.967 -18.678 1.00 0.00 C ATOM 365 OD1 ASP A 76 3.853 -11.731 -19.272 1.00 0.00 O ATOM 366 OD2 ASP A 76 6.075 -11.815 -19.147 1.00 0.00 O ATOM 0 H ASP A 76 5.253 -15.043 -18.395 1.00 0.00 H new ATOM 0 HA ASP A 76 3.791 -13.965 -16.067 1.00 0.00 H new ATOM 0 HB2 ASP A 76 4.293 -11.755 -16.641 1.00 0.00 H new ATOM 0 HB3 ASP A 76 5.833 -12.571 -16.831 1.00 0.00 H new ATOM 371 N LYS A 77 2.081 -12.881 -17.931 1.00 0.00 N ATOM 372 CA LYS A 77 0.912 -12.784 -18.788 1.00 0.00 C ATOM 373 C LYS A 77 1.281 -13.240 -20.201 1.00 0.00 C ATOM 374 O LYS A 77 2.425 -13.088 -20.627 1.00 0.00 O ATOM 375 CB LYS A 77 0.322 -11.373 -18.732 1.00 0.00 C ATOM 376 CG LYS A 77 -1.197 -11.420 -18.553 1.00 0.00 C ATOM 377 CD LYS A 77 -1.570 -11.612 -17.082 1.00 0.00 C ATOM 378 CE LYS A 77 -3.082 -11.776 -16.917 1.00 0.00 C ATOM 379 NZ LYS A 77 -3.753 -10.458 -16.955 1.00 0.00 N ATOM 0 H LYS A 77 2.165 -12.137 -17.238 1.00 0.00 H new ATOM 0 HA LYS A 77 0.124 -13.449 -18.434 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.772 -10.819 -17.908 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.567 -10.836 -19.648 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.639 -10.497 -18.927 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.612 -12.235 -19.146 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.060 -12.490 -16.685 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.228 -10.755 -16.502 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -3.473 -12.413 -17.710 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -3.299 -12.274 -15.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -4.779 -10.587 -16.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.392 -9.862 -16.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -3.561 -9.997 -17.867 1.00 0.00 H new ATOM 393 N ASP A 78 0.291 -13.790 -20.889 1.00 0.00 N ATOM 394 CA ASP A 78 0.498 -14.269 -22.245 1.00 0.00 C ATOM 395 C ASP A 78 1.558 -15.372 -22.236 1.00 0.00 C ATOM 396 O ASP A 78 2.070 -15.755 -23.287 1.00 0.00 O ATOM 397 CB ASP A 78 0.993 -13.145 -23.157 1.00 0.00 C ATOM 398 CG ASP A 78 1.619 -13.608 -24.474 1.00 0.00 C ATOM 399 OD1 ASP A 78 0.850 -13.746 -25.450 1.00 0.00 O ATOM 400 OD2 ASP A 78 2.852 -13.815 -24.475 1.00 0.00 O ATOM 0 H ASP A 78 -0.657 -13.914 -20.533 1.00 0.00 H new ATOM 0 HA ASP A 78 -0.455 -14.643 -22.619 1.00 0.00 H new ATOM 0 HB2 ASP A 78 0.155 -12.485 -23.383 1.00 0.00 H new ATOM 0 HB3 ASP A 78 1.728 -12.552 -22.612 1.00 0.00 H new ATOM 405 N GLY A 79 1.857 -15.851 -21.037 1.00 0.00 N ATOM 406 CA GLY A 79 2.847 -16.902 -20.877 1.00 0.00 C ATOM 407 C GLY A 79 4.201 -16.471 -21.445 1.00 0.00 C ATOM 408 O GLY A 79 4.876 -17.254 -22.113 1.00 0.00 O ATOM 0 H GLY A 79 1.431 -15.530 -20.168 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.954 -17.148 -19.821 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.508 -17.806 -21.382 1.00 0.00 H new ATOM 412 N ASN A 80 4.558 -15.228 -21.160 1.00 0.00 N ATOM 413 CA ASN A 80 5.819 -14.683 -21.634 1.00 0.00 C ATOM 414 C ASN A 80 6.931 -15.052 -20.649 1.00 0.00 C ATOM 415 O ASN A 80 6.719 -15.046 -19.438 1.00 0.00 O ATOM 416 CB ASN A 80 5.759 -13.158 -21.730 1.00 0.00 C ATOM 417 CG ASN A 80 5.148 -12.716 -23.061 1.00 0.00 C ATOM 418 OD1 ASN A 80 5.733 -12.863 -24.121 1.00 0.00 O ATOM 419 ND2 ASN A 80 3.942 -12.167 -22.947 1.00 0.00 N ATOM 0 H ASN A 80 3.996 -14.582 -20.606 1.00 0.00 H new ATOM 0 HA ASN A 80 6.016 -15.098 -22.622 1.00 0.00 H new ATOM 0 HB2 ASN A 80 5.168 -12.761 -20.905 1.00 0.00 H new ATOM 0 HB3 ASN A 80 6.762 -12.744 -21.631 1.00 0.00 H new ATOM 0 HD21 ASN A 80 3.450 -11.839 -23.778 1.00 0.00 H new ATOM 0 HD22 ASN A 80 3.509 -12.074 -22.028 1.00 0.00 H new ATOM 426 N PRO A 81 8.122 -15.371 -21.221 1.00 0.00 N ATOM 427 CA PRO A 81 9.268 -15.742 -20.408 1.00 0.00 C ATOM 428 C PRO A 81 9.882 -14.513 -19.734 1.00 0.00 C ATOM 429 O PRO A 81 10.582 -13.732 -20.377 1.00 0.00 O ATOM 430 CB PRO A 81 10.224 -16.433 -21.366 1.00 0.00 C ATOM 431 CG PRO A 81 9.790 -16.015 -22.761 1.00 0.00 C ATOM 432 CD PRO A 81 8.410 -15.389 -22.653 1.00 0.00 C ATOM 0 HA PRO A 81 9.002 -16.405 -19.585 1.00 0.00 H new ATOM 0 HB2 PRO A 81 11.254 -16.135 -21.172 1.00 0.00 H new ATOM 0 HB3 PRO A 81 10.178 -17.516 -21.251 1.00 0.00 H new ATOM 0 HG2 PRO A 81 10.499 -15.304 -23.184 1.00 0.00 H new ATOM 0 HG3 PRO A 81 9.767 -16.877 -23.428 1.00 0.00 H new ATOM 0 HD2 PRO A 81 8.398 -14.383 -23.072 1.00 0.00 H new ATOM 0 HD3 PRO A 81 7.667 -15.971 -23.199 1.00 0.00 H new ATOM 440 N LEU A 82 9.597 -14.379 -18.447 1.00 0.00 N ATOM 441 CA LEU A 82 10.112 -13.258 -17.679 1.00 0.00 C ATOM 442 C LEU A 82 11.546 -12.959 -18.121 1.00 0.00 C ATOM 443 O LEU A 82 12.485 -13.627 -17.689 1.00 0.00 O ATOM 444 CB LEU A 82 9.975 -13.528 -16.179 1.00 0.00 C ATOM 445 CG LEU A 82 8.718 -12.969 -15.509 1.00 0.00 C ATOM 446 CD1 LEU A 82 8.445 -11.535 -15.966 1.00 0.00 C ATOM 447 CD2 LEU A 82 7.516 -13.885 -15.748 1.00 0.00 C ATOM 0 H LEU A 82 9.016 -15.028 -17.917 1.00 0.00 H new ATOM 0 HA LEU A 82 9.524 -12.361 -17.873 1.00 0.00 H new ATOM 0 HB2 LEU A 82 9.998 -14.606 -16.020 1.00 0.00 H new ATOM 0 HB3 LEU A 82 10.847 -13.113 -15.674 1.00 0.00 H new ATOM 0 HG LEU A 82 8.890 -12.937 -14.433 1.00 0.00 H new ATOM 0 HD11 LEU A 82 7.546 -11.162 -15.475 1.00 0.00 H new ATOM 0 HD12 LEU A 82 9.292 -10.902 -15.703 1.00 0.00 H new ATOM 0 HD13 LEU A 82 8.302 -11.519 -17.046 1.00 0.00 H new ATOM 0 HD21 LEU A 82 6.636 -13.465 -15.261 1.00 0.00 H new ATOM 0 HD22 LEU A 82 7.332 -13.972 -16.819 1.00 0.00 H new ATOM 0 HD23 LEU A 82 7.723 -14.872 -15.334 1.00 0.00 H new ATOM 459 N PRO A 83 11.673 -11.928 -18.999 1.00 0.00 N ATOM 460 CA PRO A 83 12.977 -11.532 -19.504 1.00 0.00 C ATOM 461 C PRO A 83 13.769 -10.770 -18.440 1.00 0.00 C ATOM 462 O PRO A 83 13.242 -10.458 -17.373 1.00 0.00 O ATOM 463 CB PRO A 83 12.683 -10.696 -20.739 1.00 0.00 C ATOM 464 CG PRO A 83 11.230 -10.267 -20.615 1.00 0.00 C ATOM 465 CD PRO A 83 10.584 -11.115 -19.531 1.00 0.00 C ATOM 0 HA PRO A 83 13.607 -12.385 -19.757 1.00 0.00 H new ATOM 0 HB2 PRO A 83 13.343 -9.830 -20.791 1.00 0.00 H new ATOM 0 HB3 PRO A 83 12.843 -11.274 -21.649 1.00 0.00 H new ATOM 0 HG2 PRO A 83 11.165 -9.209 -20.361 1.00 0.00 H new ATOM 0 HG3 PRO A 83 10.710 -10.400 -21.564 1.00 0.00 H new ATOM 0 HD2 PRO A 83 10.138 -10.493 -18.755 1.00 0.00 H new ATOM 0 HD3 PRO A 83 9.787 -11.738 -19.937 1.00 0.00 H new ATOM 473 N PRO A 84 15.055 -10.484 -18.776 1.00 0.00 N ATOM 474 CA PRO A 84 15.925 -9.764 -17.862 1.00 0.00 C ATOM 475 C PRO A 84 15.569 -8.276 -17.823 1.00 0.00 C ATOM 476 O PRO A 84 15.055 -7.784 -16.819 1.00 0.00 O ATOM 477 CB PRO A 84 17.334 -10.024 -18.372 1.00 0.00 C ATOM 478 CG PRO A 84 17.177 -10.489 -19.810 1.00 0.00 C ATOM 479 CD PRO A 84 15.713 -10.837 -20.030 1.00 0.00 C ATOM 0 HA PRO A 84 15.821 -10.100 -16.830 1.00 0.00 H new ATOM 0 HB2 PRO A 84 17.942 -9.121 -18.318 1.00 0.00 H new ATOM 0 HB3 PRO A 84 17.834 -10.782 -17.769 1.00 0.00 H new ATOM 0 HG2 PRO A 84 17.491 -9.707 -20.501 1.00 0.00 H new ATOM 0 HG3 PRO A 84 17.809 -11.356 -20.002 1.00 0.00 H new ATOM 0 HD2 PRO A 84 15.295 -10.278 -20.867 1.00 0.00 H new ATOM 0 HD3 PRO A 84 15.588 -11.895 -20.259 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 6.844 -10.401 -11.813 1.00 0.00 ZN