USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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 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 73 SER OG : rot 180:sc= 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= -3.73! K(o=-3.7!,f=-2.1) 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 1.596 -2.345 -1.311 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 2.600 -1.430 -3.159 1.00 0.00 N ATOM 16 CA PRO A 55 2.634 -2.676 -3.907 1.00 0.00 C ATOM 17 C PRO A 55 3.726 -3.606 -3.373 1.00 0.00 C ATOM 18 O PRO A 55 3.449 -4.499 -2.573 1.00 0.00 O ATOM 19 CB PRO A 55 2.861 -2.261 -5.351 1.00 0.00 C ATOM 20 CG PRO A 55 3.408 -0.844 -5.297 1.00 0.00 C ATOM 21 CD PRO A 55 3.175 -0.308 -3.894 1.00 0.00 C ATOM 0 HA PRO A 55 1.712 -3.250 -3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.564 -2.932 -5.844 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.931 -2.299 -5.919 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.471 -0.836 -5.537 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.910 -0.214 -6.034 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.107 0.028 -3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.499 0.547 -3.904 1.00 0.00 H new ATOM 29 N GLY A 56 4.943 -3.365 -3.837 1.00 0.00 N ATOM 30 CA GLY A 56 6.077 -4.170 -3.417 1.00 0.00 C ATOM 31 C GLY A 56 5.958 -5.602 -3.942 1.00 0.00 C ATOM 32 O GLY A 56 5.230 -6.416 -3.375 1.00 0.00 O ATOM 0 H GLY A 56 5.169 -2.623 -4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 56 7.001 -3.721 -3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 56 6.136 -4.182 -2.329 1.00 0.00 H new ATOM 36 N LEU A 57 6.683 -5.866 -5.019 1.00 0.00 N ATOM 37 CA LEU A 57 6.667 -7.186 -5.626 1.00 0.00 C ATOM 38 C LEU A 57 7.212 -8.209 -4.627 1.00 0.00 C ATOM 39 O LEU A 57 8.139 -7.915 -3.875 1.00 0.00 O ATOM 40 CB LEU A 57 7.416 -7.171 -6.960 1.00 0.00 C ATOM 41 CG LEU A 57 7.353 -8.461 -7.780 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.926 -8.740 -8.255 1.00 0.00 C ATOM 43 CD2 LEU A 57 8.347 -8.422 -8.943 1.00 0.00 C ATOM 0 H LEU A 57 7.285 -5.188 -5.487 1.00 0.00 H new ATOM 0 HA LEU A 57 5.646 -7.484 -5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.019 -6.358 -7.568 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.463 -6.940 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 57 7.645 -9.289 -7.135 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.910 -9.662 -8.835 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.269 -8.843 -7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.582 -7.914 -8.877 1.00 0.00 H new ATOM 0 HD21 LEU A 57 8.281 -9.351 -9.509 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.110 -7.582 -9.596 1.00 0.00 H new ATOM 0 HD23 LEU A 57 9.358 -8.305 -8.554 1.00 0.00 H new ATOM 55 N CYS A 58 6.612 -9.390 -4.652 1.00 0.00 N ATOM 56 CA CYS A 58 7.025 -10.459 -3.758 1.00 0.00 C ATOM 57 C CYS A 58 8.106 -11.282 -4.461 1.00 0.00 C ATOM 58 O CYS A 58 7.827 -11.975 -5.438 1.00 0.00 O ATOM 59 CB CYS A 58 5.840 -11.324 -3.325 1.00 0.00 C ATOM 60 SG CYS A 58 6.390 -12.575 -2.108 1.00 0.00 S ATOM 0 H CYS A 58 5.843 -9.630 -5.277 1.00 0.00 H new ATOM 0 HA CYS A 58 7.433 -10.033 -2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.062 -10.697 -2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.403 -11.817 -4.193 1.00 0.00 H new ATOM 65 N PRO A 59 9.350 -11.177 -3.922 1.00 0.00 N ATOM 66 CA PRO A 59 10.475 -11.904 -4.487 1.00 0.00 C ATOM 67 C PRO A 59 10.406 -13.388 -4.125 1.00 0.00 C ATOM 68 O PRO A 59 11.229 -14.181 -4.579 1.00 0.00 O ATOM 69 CB PRO A 59 11.709 -11.213 -3.931 1.00 0.00 C ATOM 70 CG PRO A 59 11.236 -10.428 -2.718 1.00 0.00 C ATOM 71 CD PRO A 59 9.719 -10.366 -2.765 1.00 0.00 C ATOM 0 HA PRO A 59 10.483 -11.887 -5.577 1.00 0.00 H new ATOM 0 HB2 PRO A 59 12.472 -11.940 -3.653 1.00 0.00 H new ATOM 0 HB3 PRO A 59 12.155 -10.552 -4.674 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.570 -10.909 -1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.659 -9.424 -2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.278 -10.759 -1.849 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.368 -9.340 -2.873 1.00 0.00 H new ATOM 79 N ARG A 60 9.415 -13.720 -3.309 1.00 0.00 N ATOM 80 CA ARG A 60 9.228 -15.096 -2.880 1.00 0.00 C ATOM 81 C ARG A 60 8.384 -15.860 -3.902 1.00 0.00 C ATOM 82 O ARG A 60 8.878 -16.773 -4.562 1.00 0.00 O ATOM 83 CB ARG A 60 8.542 -15.158 -1.514 1.00 0.00 C ATOM 84 CG ARG A 60 9.489 -15.720 -0.451 1.00 0.00 C ATOM 85 CD ARG A 60 9.627 -17.238 -0.587 1.00 0.00 C ATOM 86 NE ARG A 60 11.057 -17.611 -0.665 1.00 0.00 N ATOM 87 CZ ARG A 60 11.497 -18.859 -0.873 1.00 0.00 C ATOM 88 NH1 ARG A 60 10.622 -19.862 -1.025 1.00 0.00 N ATOM 89 NH2 ARG A 60 12.814 -19.104 -0.929 1.00 0.00 N ATOM 0 H ARG A 60 8.734 -13.060 -2.934 1.00 0.00 H new ATOM 0 HA ARG A 60 10.213 -15.556 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 60 8.213 -14.161 -1.223 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.650 -15.782 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 60 10.469 -15.252 -0.548 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.114 -15.473 0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.160 -17.732 0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 60 9.104 -17.580 -1.480 1.00 0.00 H new ATOM 0 HE ARG A 60 11.751 -16.872 -0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.620 -19.676 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.958 -20.812 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 60 13.480 -18.340 -0.813 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.150 -20.054 -1.087 1.00 0.00 H new ATOM 103 N CYS A 61 7.125 -15.459 -4.001 1.00 0.00 N ATOM 104 CA CYS A 61 6.208 -16.095 -4.931 1.00 0.00 C ATOM 105 C CYS A 61 6.447 -15.504 -6.322 1.00 0.00 C ATOM 106 O CYS A 61 6.466 -16.230 -7.314 1.00 0.00 O ATOM 107 CB CYS A 61 4.752 -15.938 -4.487 1.00 0.00 C ATOM 108 SG CYS A 61 4.308 -14.164 -4.415 1.00 0.00 S ATOM 0 H CYS A 61 6.719 -14.701 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 61 6.398 -17.168 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.093 -16.458 -5.182 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.610 -16.397 -3.509 1.00 0.00 H new ATOM 113 N LYS A 62 6.625 -14.191 -6.349 1.00 0.00 N ATOM 114 CA LYS A 62 6.862 -13.494 -7.602 1.00 0.00 C ATOM 115 C LYS A 62 5.633 -13.636 -8.501 1.00 0.00 C ATOM 116 O LYS A 62 5.760 -13.762 -9.717 1.00 0.00 O ATOM 117 CB LYS A 62 8.158 -13.984 -8.250 1.00 0.00 C ATOM 118 CG LYS A 62 9.281 -12.960 -8.074 1.00 0.00 C ATOM 119 CD LYS A 62 10.228 -12.972 -9.276 1.00 0.00 C ATOM 120 CE LYS A 62 11.584 -12.364 -8.912 1.00 0.00 C ATOM 121 NZ LYS A 62 12.538 -12.517 -10.033 1.00 0.00 N ATOM 0 H LYS A 62 6.610 -13.592 -5.524 1.00 0.00 H new ATOM 0 HA LYS A 62 7.005 -12.428 -7.424 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.454 -14.934 -7.805 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.991 -14.167 -9.311 1.00 0.00 H new ATOM 0 HG2 LYS A 62 8.854 -11.964 -7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 62 9.840 -13.180 -7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 62 10.366 -13.996 -9.624 1.00 0.00 H new ATOM 0 HD3 LYS A 62 9.784 -12.412 -10.099 1.00 0.00 H new ATOM 0 HE2 LYS A 62 11.463 -11.308 -8.671 1.00 0.00 H new ATOM 0 HE3 LYS A 62 11.980 -12.851 -8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 13.453 -12.099 -9.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.667 -13.527 -10.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 12.166 -12.032 -10.874 1.00 0.00 H new ATOM 135 N LYS A 63 4.470 -13.611 -7.867 1.00 0.00 N ATOM 136 CA LYS A 63 3.218 -13.735 -8.594 1.00 0.00 C ATOM 137 C LYS A 63 2.232 -12.680 -8.088 1.00 0.00 C ATOM 138 O LYS A 63 1.022 -12.903 -8.093 1.00 0.00 O ATOM 139 CB LYS A 63 2.686 -15.167 -8.504 1.00 0.00 C ATOM 140 CG LYS A 63 3.376 -16.074 -9.525 1.00 0.00 C ATOM 141 CD LYS A 63 2.441 -16.397 -10.692 1.00 0.00 C ATOM 142 CE LYS A 63 2.600 -17.852 -11.136 1.00 0.00 C ATOM 143 NZ LYS A 63 1.284 -18.528 -11.181 1.00 0.00 N ATOM 0 H LYS A 63 4.368 -13.507 -6.857 1.00 0.00 H new ATOM 0 HA LYS A 63 3.374 -13.543 -9.656 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.848 -15.556 -7.499 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.610 -15.171 -8.678 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.276 -15.587 -9.900 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.692 -16.998 -9.041 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.408 -16.214 -10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.655 -15.732 -11.529 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.068 -17.889 -12.120 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.262 -18.378 -10.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.411 -19.515 -11.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.852 -18.509 -10.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.664 -18.036 -11.855 1.00 0.00 H new ATOM 157 N GLY A 64 2.786 -11.554 -7.665 1.00 0.00 N ATOM 158 CA GLY A 64 1.971 -10.463 -7.157 1.00 0.00 C ATOM 159 C GLY A 64 2.801 -9.515 -6.289 1.00 0.00 C ATOM 160 O GLY A 64 3.986 -9.754 -6.062 1.00 0.00 O ATOM 0 H GLY A 64 3.790 -11.373 -7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.536 -9.911 -7.990 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.143 -10.865 -6.573 1.00 0.00 H new ATOM 164 N TYR A 65 2.146 -8.460 -5.828 1.00 0.00 N ATOM 165 CA TYR A 65 2.809 -7.475 -4.991 1.00 0.00 C ATOM 166 C TYR A 65 2.307 -7.555 -3.548 1.00 0.00 C ATOM 167 O TYR A 65 1.127 -7.329 -3.284 1.00 0.00 O ATOM 168 CB TYR A 65 2.439 -6.109 -5.572 1.00 0.00 C ATOM 169 CG TYR A 65 3.227 -5.733 -6.828 1.00 0.00 C ATOM 170 CD1 TYR A 65 2.796 -6.161 -8.067 1.00 0.00 C ATOM 171 CD2 TYR A 65 4.368 -4.964 -6.722 1.00 0.00 C ATOM 172 CE1 TYR A 65 3.538 -5.807 -9.249 1.00 0.00 C ATOM 173 CE2 TYR A 65 5.110 -4.610 -7.904 1.00 0.00 C ATOM 174 CZ TYR A 65 4.658 -5.049 -9.110 1.00 0.00 C ATOM 175 OH TYR A 65 5.359 -4.714 -10.226 1.00 0.00 O ATOM 0 H TYR A 65 1.163 -8.266 -6.018 1.00 0.00 H new ATOM 0 HA TYR A 65 3.885 -7.646 -4.978 1.00 0.00 H new ATOM 0 HB2 TYR A 65 1.375 -6.102 -5.808 1.00 0.00 H new ATOM 0 HB3 TYR A 65 2.602 -5.346 -4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.902 -6.761 -8.150 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.704 -4.628 -5.752 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.212 -6.136 -10.225 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.005 -4.010 -7.835 1.00 0.00 H new ATOM 0 HH TYR A 65 6.134 -4.170 -9.974 1.00 0.00 H new ATOM 185 N HIS A 66 3.228 -7.879 -2.652 1.00 0.00 N ATOM 186 CA HIS A 66 2.894 -7.992 -1.242 1.00 0.00 C ATOM 187 C HIS A 66 4.149 -8.349 -0.444 1.00 0.00 C ATOM 188 O HIS A 66 5.130 -8.833 -1.006 1.00 0.00 O ATOM 189 CB HIS A 66 1.754 -8.991 -1.033 1.00 0.00 C ATOM 190 CG HIS A 66 2.043 -10.373 -1.567 1.00 0.00 C ATOM 191 ND1 HIS A 66 1.274 -10.973 -2.549 1.00 0.00 N ATOM 192 CD2 HIS A 66 3.023 -11.265 -1.246 1.00 0.00 C ATOM 193 CE1 HIS A 66 1.778 -12.172 -2.800 1.00 0.00 C ATOM 194 NE2 HIS A 66 2.861 -12.352 -1.992 1.00 0.00 N ATOM 0 H HIS A 66 4.205 -8.067 -2.875 1.00 0.00 H new ATOM 0 HA HIS A 66 2.532 -7.033 -0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.538 -9.062 0.033 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.855 -8.607 -1.515 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.458 -10.562 -3.002 1.00 0.00 H new ATOM 0 HD2 HIS A 66 3.799 -11.113 -0.510 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.398 -12.883 -3.519 1.00 0.00 H new ATOM 202 N TRP A 67 4.077 -8.096 0.855 1.00 0.00 N ATOM 203 CA TRP A 67 5.196 -8.384 1.736 1.00 0.00 C ATOM 204 C TRP A 67 5.250 -9.898 1.951 1.00 0.00 C ATOM 205 O TRP A 67 4.220 -10.570 1.927 1.00 0.00 O ATOM 206 CB TRP A 67 5.080 -7.599 3.044 1.00 0.00 C ATOM 207 CG TRP A 67 5.288 -6.092 2.886 1.00 0.00 C ATOM 208 CD1 TRP A 67 4.367 -5.155 2.618 1.00 0.00 C ATOM 209 CD2 TRP A 67 6.539 -5.380 2.997 1.00 0.00 C ATOM 210 NE1 TRP A 67 4.931 -3.897 2.549 1.00 0.00 N ATOM 211 CE2 TRP A 67 6.293 -4.038 2.786 1.00 0.00 C ATOM 212 CE3 TRP A 67 7.834 -5.854 3.266 1.00 0.00 C ATOM 213 CZ2 TRP A 67 7.294 -3.061 2.823 1.00 0.00 C ATOM 214 CZ3 TRP A 67 8.824 -4.865 3.299 1.00 0.00 C ATOM 215 CH2 TRP A 67 8.593 -3.510 3.090 1.00 0.00 C ATOM 0 H TRP A 67 3.261 -7.695 1.318 1.00 0.00 H new ATOM 0 HA TRP A 67 6.135 -8.062 1.285 1.00 0.00 H new ATOM 0 HB2 TRP A 67 4.095 -7.776 3.476 1.00 0.00 H new ATOM 0 HB3 TRP A 67 5.813 -7.984 3.753 1.00 0.00 H new ATOM 0 HD1 TRP A 67 3.316 -5.359 2.474 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.439 -3.024 2.359 1.00 0.00 H new ATOM 0 HE3 TRP A 67 8.049 -6.899 3.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 7.076 -2.017 2.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 9.838 -5.176 3.501 1.00 0.00 H new ATOM 0 HH2 TRP A 67 9.412 -2.807 3.133 1.00 0.00 H new ATOM 226 N LYS A 68 6.463 -10.391 2.155 1.00 0.00 N ATOM 227 CA LYS A 68 6.666 -11.814 2.373 1.00 0.00 C ATOM 228 C LYS A 68 5.689 -12.305 3.443 1.00 0.00 C ATOM 229 O LYS A 68 4.970 -13.281 3.232 1.00 0.00 O ATOM 230 CB LYS A 68 8.132 -12.102 2.701 1.00 0.00 C ATOM 231 CG LYS A 68 8.548 -11.417 4.004 1.00 0.00 C ATOM 232 CD LYS A 68 10.071 -11.328 4.115 1.00 0.00 C ATOM 233 CE LYS A 68 10.633 -12.506 4.913 1.00 0.00 C ATOM 234 NZ LYS A 68 11.538 -12.024 5.981 1.00 0.00 N ATOM 0 H LYS A 68 7.315 -9.831 2.174 1.00 0.00 H new ATOM 0 HA LYS A 68 6.451 -12.374 1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 68 8.284 -13.178 2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 68 8.766 -11.755 1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 68 8.118 -10.416 4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 68 8.150 -11.972 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 68 10.512 -11.316 3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 68 10.350 -10.391 4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 68 9.816 -13.079 5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 68 11.173 -13.179 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 11.911 -12.836 6.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 12.327 -11.497 5.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.013 -11.400 6.626 1.00 0.00 H new ATOM 248 N SER A 69 5.693 -11.607 4.569 1.00 0.00 N ATOM 249 CA SER A 69 4.816 -11.960 5.672 1.00 0.00 C ATOM 250 C SER A 69 3.356 -11.745 5.270 1.00 0.00 C ATOM 251 O SER A 69 2.458 -12.389 5.810 1.00 0.00 O ATOM 252 CB SER A 69 5.147 -11.142 6.923 1.00 0.00 C ATOM 253 OG SER A 69 4.222 -11.383 7.979 1.00 0.00 O ATOM 0 H SER A 69 6.290 -10.798 4.741 1.00 0.00 H new ATOM 0 HA SER A 69 4.970 -13.013 5.907 1.00 0.00 H new ATOM 0 HB2 SER A 69 6.154 -11.387 7.260 1.00 0.00 H new ATOM 0 HB3 SER A 69 5.144 -10.081 6.674 1.00 0.00 H new ATOM 0 HG SER A 69 4.469 -10.844 8.759 1.00 0.00 H new ATOM 259 N GLU A 70 3.164 -10.838 4.323 1.00 0.00 N ATOM 260 CA GLU A 70 1.828 -10.531 3.842 1.00 0.00 C ATOM 261 C GLU A 70 1.432 -11.496 2.723 1.00 0.00 C ATOM 262 O GLU A 70 0.274 -11.530 2.308 1.00 0.00 O ATOM 263 CB GLU A 70 1.735 -9.078 3.371 1.00 0.00 C ATOM 264 CG GLU A 70 1.726 -8.115 4.560 1.00 0.00 C ATOM 265 CD GLU A 70 0.300 -7.873 5.058 1.00 0.00 C ATOM 266 OE1 GLU A 70 -0.330 -8.865 5.483 1.00 0.00 O ATOM 267 OE2 GLU A 70 -0.129 -6.700 5.002 1.00 0.00 O ATOM 0 H GLU A 70 3.911 -10.306 3.876 1.00 0.00 H new ATOM 0 HA GLU A 70 1.128 -10.656 4.668 1.00 0.00 H new ATOM 0 HB2 GLU A 70 2.578 -8.849 2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 70 0.829 -8.941 2.781 1.00 0.00 H new ATOM 0 HG2 GLU A 70 2.333 -8.523 5.368 1.00 0.00 H new ATOM 0 HG3 GLU A 70 2.179 -7.167 4.269 1.00 0.00 H new ATOM 274 N CYS A 71 2.415 -12.257 2.265 1.00 0.00 N ATOM 275 CA CYS A 71 2.184 -13.220 1.202 1.00 0.00 C ATOM 276 C CYS A 71 1.006 -14.109 1.608 1.00 0.00 C ATOM 277 O CYS A 71 1.064 -14.796 2.627 1.00 0.00 O ATOM 278 CB CYS A 71 3.439 -14.040 0.898 1.00 0.00 C ATOM 279 SG CYS A 71 3.146 -15.120 -0.549 1.00 0.00 S ATOM 0 H CYS A 71 3.374 -12.226 2.611 1.00 0.00 H new ATOM 0 HA CYS A 71 1.941 -12.695 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 71 4.279 -13.374 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 71 3.707 -14.644 1.765 1.00 0.00 H new ATOM 284 N LYS A 72 -0.034 -14.068 0.789 1.00 0.00 N ATOM 285 CA LYS A 72 -1.224 -14.861 1.049 1.00 0.00 C ATOM 286 C LYS A 72 -1.323 -15.979 0.010 1.00 0.00 C ATOM 287 O LYS A 72 -2.342 -16.663 -0.076 1.00 0.00 O ATOM 288 CB LYS A 72 -2.463 -13.965 1.109 1.00 0.00 C ATOM 289 CG LYS A 72 -3.539 -14.578 2.008 1.00 0.00 C ATOM 290 CD LYS A 72 -4.928 -14.420 1.386 1.00 0.00 C ATOM 291 CE LYS A 72 -6.003 -15.038 2.282 1.00 0.00 C ATOM 292 NZ LYS A 72 -6.422 -14.079 3.328 1.00 0.00 N ATOM 0 H LYS A 72 -0.078 -13.498 -0.056 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.158 -15.339 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -2.186 -12.980 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.861 -13.821 0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -3.326 -15.635 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -3.518 -14.098 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -5.143 -13.363 1.231 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -4.948 -14.897 0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -6.864 -15.327 1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -5.619 -15.946 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -7.152 -14.515 3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -5.601 -13.823 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -6.808 -13.223 2.880 1.00 0.00 H new ATOM 306 N SER A 73 -0.251 -16.131 -0.753 1.00 0.00 N ATOM 307 CA SER A 73 -0.205 -17.155 -1.784 1.00 0.00 C ATOM 308 C SER A 73 -0.075 -18.538 -1.142 1.00 0.00 C ATOM 309 O SER A 73 0.173 -18.649 0.058 1.00 0.00 O ATOM 310 CB SER A 73 0.953 -16.909 -2.753 1.00 0.00 C ATOM 311 OG SER A 73 0.694 -15.815 -3.628 1.00 0.00 O ATOM 0 H SER A 73 0.593 -15.563 -0.678 1.00 0.00 H new ATOM 0 HA SER A 73 -1.134 -17.111 -2.352 1.00 0.00 H new ATOM 0 HB2 SER A 73 1.864 -16.713 -2.187 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.131 -17.809 -3.341 1.00 0.00 H new ATOM 0 HG SER A 73 1.457 -15.689 -4.229 1.00 0.00 H new ATOM 317 N LYS A 74 -0.250 -19.558 -1.969 1.00 0.00 N ATOM 318 CA LYS A 74 -0.155 -20.929 -1.497 1.00 0.00 C ATOM 319 C LYS A 74 1.219 -21.496 -1.861 1.00 0.00 C ATOM 320 O LYS A 74 1.827 -22.213 -1.069 1.00 0.00 O ATOM 321 CB LYS A 74 -1.324 -21.760 -2.030 1.00 0.00 C ATOM 322 CG LYS A 74 -2.073 -22.449 -0.887 1.00 0.00 C ATOM 323 CD LYS A 74 -2.563 -23.835 -1.310 1.00 0.00 C ATOM 324 CE LYS A 74 -2.230 -24.883 -0.246 1.00 0.00 C ATOM 325 NZ LYS A 74 -2.865 -26.178 -0.577 1.00 0.00 N ATOM 0 H LYS A 74 -0.457 -19.463 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 74 -0.237 -20.965 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -2.009 -21.118 -2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -0.953 -22.509 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.418 -22.540 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -2.922 -21.837 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.640 -23.809 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.102 -24.114 -2.257 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.149 -25.008 -0.176 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.575 -24.541 0.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.629 -26.878 0.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.897 -26.057 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.516 -26.510 -1.499 1.00 0.00 H new ATOM 339 N PHE A 75 1.667 -21.152 -3.059 1.00 0.00 N ATOM 340 CA PHE A 75 2.958 -21.617 -3.537 1.00 0.00 C ATOM 341 C PHE A 75 3.843 -20.442 -3.958 1.00 0.00 C ATOM 342 O PHE A 75 3.343 -19.356 -4.248 1.00 0.00 O ATOM 343 CB PHE A 75 2.691 -22.501 -4.758 1.00 0.00 C ATOM 344 CG PHE A 75 1.817 -23.722 -4.463 1.00 0.00 C ATOM 345 CD1 PHE A 75 2.342 -24.791 -3.807 1.00 0.00 C ATOM 346 CD2 PHE A 75 0.515 -23.737 -4.856 1.00 0.00 C ATOM 347 CE1 PHE A 75 1.531 -25.924 -3.533 1.00 0.00 C ATOM 348 CE2 PHE A 75 -0.296 -24.870 -4.582 1.00 0.00 C ATOM 349 CZ PHE A 75 0.229 -25.940 -3.927 1.00 0.00 C ATOM 0 H PHE A 75 1.159 -20.557 -3.713 1.00 0.00 H new ATOM 0 HA PHE A 75 3.474 -22.160 -2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 75 2.210 -21.901 -5.530 1.00 0.00 H new ATOM 0 HB3 PHE A 75 3.644 -22.839 -5.165 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.376 -24.778 -3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 75 0.098 -22.887 -5.376 1.00 0.00 H new ATOM 0 HE1 PHE A 75 1.948 -26.773 -3.012 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -1.330 -24.882 -4.894 1.00 0.00 H new ATOM 0 HZ PHE A 75 -0.388 -26.802 -3.720 1.00 0.00 H new ATOM 359 N ASP A 76 5.143 -20.699 -3.977 1.00 0.00 N ATOM 360 CA ASP A 76 6.102 -19.676 -4.356 1.00 0.00 C ATOM 361 C ASP A 76 7.138 -20.282 -5.306 1.00 0.00 C ATOM 362 O ASP A 76 7.038 -21.451 -5.674 1.00 0.00 O ATOM 363 CB ASP A 76 6.843 -19.135 -3.132 1.00 0.00 C ATOM 364 CG ASP A 76 8.009 -19.999 -2.647 1.00 0.00 C ATOM 365 OD1 ASP A 76 8.966 -20.157 -3.436 1.00 0.00 O ATOM 366 OD2 ASP A 76 7.917 -20.484 -1.499 1.00 0.00 O ATOM 0 H ASP A 76 5.554 -21.601 -3.736 1.00 0.00 H new ATOM 0 HA ASP A 76 5.557 -18.863 -4.836 1.00 0.00 H new ATOM 0 HB2 ASP A 76 7.221 -18.140 -3.366 1.00 0.00 H new ATOM 0 HB3 ASP A 76 6.130 -19.022 -2.315 1.00 0.00 H new ATOM 371 N LYS A 77 8.108 -19.459 -5.676 1.00 0.00 N ATOM 372 CA LYS A 77 9.160 -19.898 -6.576 1.00 0.00 C ATOM 373 C LYS A 77 9.517 -21.353 -6.264 1.00 0.00 C ATOM 374 O LYS A 77 9.386 -21.798 -5.125 1.00 0.00 O ATOM 375 CB LYS A 77 10.355 -18.945 -6.510 1.00 0.00 C ATOM 376 CG LYS A 77 10.122 -17.712 -7.385 1.00 0.00 C ATOM 377 CD LYS A 77 10.669 -17.931 -8.797 1.00 0.00 C ATOM 378 CE LYS A 77 9.843 -17.162 -9.830 1.00 0.00 C ATOM 379 NZ LYS A 77 10.210 -17.580 -11.202 1.00 0.00 N ATOM 0 H LYS A 77 8.187 -18.490 -5.368 1.00 0.00 H new ATOM 0 HA LYS A 77 8.814 -19.867 -7.609 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.522 -18.637 -5.478 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.256 -19.463 -6.838 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.055 -17.493 -7.434 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.605 -16.845 -6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.709 -17.606 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.657 -18.995 -9.035 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.781 -17.340 -9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 77 10.009 -16.091 -9.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.640 -17.049 -11.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.219 -17.388 -11.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.029 -18.598 -11.315 1.00 0.00 H new ATOM 393 N ASP A 78 9.960 -22.055 -7.297 1.00 0.00 N ATOM 394 CA ASP A 78 10.336 -23.450 -7.148 1.00 0.00 C ATOM 395 C ASP A 78 9.119 -24.256 -6.692 1.00 0.00 C ATOM 396 O ASP A 78 9.251 -25.406 -6.276 1.00 0.00 O ATOM 397 CB ASP A 78 11.434 -23.615 -6.095 1.00 0.00 C ATOM 398 CG ASP A 78 11.610 -25.039 -5.562 1.00 0.00 C ATOM 399 OD1 ASP A 78 10.930 -25.359 -4.564 1.00 0.00 O ATOM 400 OD2 ASP A 78 12.420 -25.774 -6.166 1.00 0.00 O ATOM 0 H ASP A 78 10.067 -21.683 -8.241 1.00 0.00 H new ATOM 0 HA ASP A 78 10.703 -23.805 -8.111 1.00 0.00 H new ATOM 0 HB2 ASP A 78 12.380 -23.284 -6.523 1.00 0.00 H new ATOM 0 HB3 ASP A 78 11.215 -22.954 -5.257 1.00 0.00 H new ATOM 405 N GLY A 79 7.959 -23.621 -6.787 1.00 0.00 N ATOM 406 CA GLY A 79 6.719 -24.265 -6.389 1.00 0.00 C ATOM 407 C GLY A 79 6.770 -24.694 -4.921 1.00 0.00 C ATOM 408 O GLY A 79 6.302 -25.776 -4.570 1.00 0.00 O ATOM 0 H GLY A 79 7.852 -22.668 -7.134 1.00 0.00 H new ATOM 0 HA2 GLY A 79 5.884 -23.581 -6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 79 6.538 -25.135 -7.020 1.00 0.00 H new ATOM 412 N ASN A 80 7.342 -23.823 -4.103 1.00 0.00 N ATOM 413 CA ASN A 80 7.460 -24.097 -2.681 1.00 0.00 C ATOM 414 C ASN A 80 6.154 -23.713 -1.982 1.00 0.00 C ATOM 415 O ASN A 80 5.467 -22.787 -2.409 1.00 0.00 O ATOM 416 CB ASN A 80 8.590 -23.280 -2.054 1.00 0.00 C ATOM 417 CG ASN A 80 9.939 -23.980 -2.234 1.00 0.00 C ATOM 418 OD1 ASN A 80 10.213 -25.015 -1.648 1.00 0.00 O ATOM 419 ND2 ASN A 80 10.763 -23.360 -3.074 1.00 0.00 N ATOM 0 H ASN A 80 7.729 -22.927 -4.398 1.00 0.00 H new ATOM 0 HA ASN A 80 7.673 -25.159 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 80 8.626 -22.291 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 80 8.391 -23.133 -0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 80 11.688 -23.748 -3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 80 10.470 -22.496 -3.531 1.00 0.00 H new ATOM 426 N PRO A 81 5.844 -24.464 -0.891 1.00 0.00 N ATOM 427 CA PRO A 81 4.633 -24.211 -0.128 1.00 0.00 C ATOM 428 C PRO A 81 4.780 -22.956 0.734 1.00 0.00 C ATOM 429 O PRO A 81 5.452 -22.981 1.764 1.00 0.00 O ATOM 430 CB PRO A 81 4.414 -25.472 0.691 1.00 0.00 C ATOM 431 CG PRO A 81 5.751 -26.195 0.710 1.00 0.00 C ATOM 432 CD PRO A 81 6.634 -25.569 -0.357 1.00 0.00 C ATOM 0 HA PRO A 81 3.770 -24.009 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 81 4.087 -25.229 1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 81 3.639 -26.096 0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 81 6.218 -26.108 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 81 5.613 -27.259 0.516 1.00 0.00 H new ATOM 0 HD2 PRO A 81 7.575 -25.215 0.065 1.00 0.00 H new ATOM 0 HD3 PRO A 81 6.885 -26.289 -1.136 1.00 0.00 H new ATOM 440 N LEU A 82 4.141 -21.887 0.281 1.00 0.00 N ATOM 441 CA LEU A 82 4.192 -20.625 0.999 1.00 0.00 C ATOM 442 C LEU A 82 4.133 -20.895 2.504 1.00 0.00 C ATOM 443 O LEU A 82 3.056 -21.116 3.056 1.00 0.00 O ATOM 444 CB LEU A 82 3.097 -19.680 0.500 1.00 0.00 C ATOM 445 CG LEU A 82 3.576 -18.371 -0.131 1.00 0.00 C ATOM 446 CD1 LEU A 82 4.781 -17.807 0.625 1.00 0.00 C ATOM 447 CD2 LEU A 82 3.871 -18.556 -1.621 1.00 0.00 C ATOM 0 H LEU A 82 3.585 -21.869 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 82 5.135 -20.114 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 82 2.491 -20.213 -0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.444 -19.438 1.338 1.00 0.00 H new ATOM 0 HG LEU A 82 2.772 -17.639 -0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 82 5.102 -16.877 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.503 -17.614 1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 82 5.598 -18.528 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 82 4.210 -17.611 -2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 82 4.648 -19.309 -1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 82 2.965 -18.880 -2.134 1.00 0.00 H new ATOM 459 N PRO A 83 5.334 -20.869 3.140 1.00 0.00 N ATOM 460 CA PRO A 83 5.428 -21.109 4.570 1.00 0.00 C ATOM 461 C PRO A 83 4.942 -19.894 5.363 1.00 0.00 C ATOM 462 O PRO A 83 4.805 -18.803 4.812 1.00 0.00 O ATOM 463 CB PRO A 83 6.892 -21.433 4.819 1.00 0.00 C ATOM 464 CG PRO A 83 7.647 -20.911 3.607 1.00 0.00 C ATOM 465 CD PRO A 83 6.629 -20.611 2.518 1.00 0.00 C ATOM 0 HA PRO A 83 4.790 -21.928 4.902 1.00 0.00 H new ATOM 0 HB2 PRO A 83 7.247 -20.959 5.734 1.00 0.00 H new ATOM 0 HB3 PRO A 83 7.040 -22.506 4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 83 8.207 -20.012 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 83 8.370 -21.649 3.261 1.00 0.00 H new ATOM 0 HD2 PRO A 83 6.706 -19.578 2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 83 6.783 -21.247 1.646 1.00 0.00 H new ATOM 473 N PRO A 84 4.689 -20.130 6.678 1.00 0.00 N ATOM 474 CA PRO A 84 4.221 -19.068 7.553 1.00 0.00 C ATOM 475 C PRO A 84 5.359 -18.109 7.909 1.00 0.00 C ATOM 476 O PRO A 84 6.174 -18.404 8.782 1.00 0.00 O ATOM 477 CB PRO A 84 3.645 -19.781 8.765 1.00 0.00 C ATOM 478 CG PRO A 84 4.227 -21.185 8.738 1.00 0.00 C ATOM 479 CD PRO A 84 4.840 -21.409 7.365 1.00 0.00 C ATOM 0 HA PRO A 84 3.466 -18.438 7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 84 3.914 -19.264 9.686 1.00 0.00 H new ATOM 0 HB3 PRO A 84 2.556 -19.809 8.721 1.00 0.00 H new ATOM 0 HG2 PRO A 84 4.981 -21.301 9.516 1.00 0.00 H new ATOM 0 HG3 PRO A 84 3.450 -21.924 8.935 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.889 -21.696 7.442 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.329 -22.209 6.829 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 4.313 -13.827 -2.055 1.00 0.00 ZN