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+ -91:sc= -0.103 (180deg=-1.07) 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 147:sc= 0.144 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= -1.6! X(o=-1.6!,f=-1.7) 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 1.715 -2.368 -1.268 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 2.463 -1.403 -3.209 1.00 0.00 N ATOM 16 CA PRO A 55 2.480 -2.645 -3.963 1.00 0.00 C ATOM 17 C PRO A 55 3.669 -3.517 -3.556 1.00 0.00 C ATOM 18 O PRO A 55 4.737 -3.438 -4.162 1.00 0.00 O ATOM 19 CB PRO A 55 2.526 -2.219 -5.421 1.00 0.00 C ATOM 20 CG PRO A 55 3.001 -0.775 -5.419 1.00 0.00 C ATOM 21 CD PRO A 55 2.895 -0.252 -3.996 1.00 0.00 C ATOM 0 HA PRO A 55 1.605 -3.266 -3.771 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.205 -2.853 -5.992 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.543 -2.306 -5.884 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.030 -0.711 -5.774 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.393 -0.172 -6.094 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.852 0.132 -3.643 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.178 0.566 -3.927 1.00 0.00 H new ATOM 29 N GLY A 56 3.445 -4.328 -2.533 1.00 0.00 N ATOM 30 CA GLY A 56 4.486 -5.214 -2.039 1.00 0.00 C ATOM 31 C GLY A 56 4.227 -6.659 -2.471 1.00 0.00 C ATOM 32 O GLY A 56 3.078 -7.088 -2.560 1.00 0.00 O ATOM 0 H GLY A 56 2.558 -4.391 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.455 -4.887 -2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.530 -5.158 -0.951 1.00 0.00 H new ATOM 36 N LEU A 57 5.315 -7.369 -2.729 1.00 0.00 N ATOM 37 CA LEU A 57 5.221 -8.757 -3.150 1.00 0.00 C ATOM 38 C LEU A 57 4.468 -9.558 -2.086 1.00 0.00 C ATOM 39 O LEU A 57 4.680 -9.362 -0.891 1.00 0.00 O ATOM 40 CB LEU A 57 6.609 -9.314 -3.472 1.00 0.00 C ATOM 41 CG LEU A 57 6.638 -10.618 -4.273 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.878 -10.469 -5.592 1.00 0.00 C ATOM 43 CD2 LEU A 57 8.076 -11.095 -4.490 1.00 0.00 C ATOM 0 H LEU A 57 6.267 -7.009 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 57 4.649 -8.837 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.163 -8.557 -4.027 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.141 -9.475 -2.534 1.00 0.00 H new ATOM 0 HG LEU A 57 6.127 -11.387 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.914 -11.410 -6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.840 -10.209 -5.386 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.338 -9.682 -6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 57 8.069 -12.023 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.633 -10.335 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.552 -11.267 -3.525 1.00 0.00 H new ATOM 55 N CYS A 58 3.603 -10.443 -2.560 1.00 0.00 N ATOM 56 CA CYS A 58 2.818 -11.275 -1.664 1.00 0.00 C ATOM 57 C CYS A 58 3.619 -12.542 -1.358 1.00 0.00 C ATOM 58 O CYS A 58 3.830 -13.376 -2.237 1.00 0.00 O ATOM 59 CB CYS A 58 1.443 -11.599 -2.253 1.00 0.00 C ATOM 60 SG CYS A 58 0.436 -12.510 -1.027 1.00 0.00 S ATOM 0 H CYS A 58 3.429 -10.602 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 58 2.627 -10.735 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.935 -10.678 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 58 1.557 -12.196 -3.158 1.00 0.00 H new ATOM 65 N PRO A 59 4.057 -12.648 -0.074 1.00 0.00 N ATOM 66 CA PRO A 59 4.830 -13.799 0.360 1.00 0.00 C ATOM 67 C PRO A 59 3.937 -15.030 0.525 1.00 0.00 C ATOM 68 O PRO A 59 4.411 -16.099 0.907 1.00 0.00 O ATOM 69 CB PRO A 59 5.488 -13.364 1.659 1.00 0.00 C ATOM 70 CG PRO A 59 4.696 -12.161 2.144 1.00 0.00 C ATOM 71 CD PRO A 59 3.826 -11.680 0.994 1.00 0.00 C ATOM 0 HA PRO A 59 5.581 -14.100 -0.370 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.468 -14.168 2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.534 -13.104 1.499 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.080 -12.430 3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.369 -11.368 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.774 -11.648 1.279 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.102 -10.673 0.682 1.00 0.00 H new ATOM 79 N ARG A 60 2.660 -14.839 0.229 1.00 0.00 N ATOM 80 CA ARG A 60 1.696 -15.920 0.340 1.00 0.00 C ATOM 81 C ARG A 60 1.526 -16.621 -1.009 1.00 0.00 C ATOM 82 O ARG A 60 1.879 -17.790 -1.155 1.00 0.00 O ATOM 83 CB ARG A 60 0.336 -15.400 0.812 1.00 0.00 C ATOM 84 CG ARG A 60 0.012 -15.908 2.218 1.00 0.00 C ATOM 85 CD ARG A 60 -0.321 -17.401 2.198 1.00 0.00 C ATOM 86 NE ARG A 60 -1.789 -17.592 2.174 1.00 0.00 N ATOM 87 CZ ARG A 60 -2.401 -18.746 2.470 1.00 0.00 C ATOM 88 NH1 ARG A 60 -1.677 -19.820 2.814 1.00 0.00 N ATOM 89 NH2 ARG A 60 -3.738 -18.827 2.422 1.00 0.00 N ATOM 0 H ARG A 60 2.270 -13.951 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 60 2.076 -16.628 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.338 -14.310 0.807 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.441 -15.721 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.861 -15.730 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.831 -15.349 2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.129 -17.871 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.103 -17.888 3.076 1.00 0.00 H new ATOM 0 HE ARG A 60 -2.371 -16.795 1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.659 -19.759 2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.143 -20.699 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.289 -18.010 2.160 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.204 -19.706 2.647 1.00 0.00 H new ATOM 103 N CYS A 61 0.985 -15.876 -1.962 1.00 0.00 N ATOM 104 CA CYS A 61 0.764 -16.411 -3.295 1.00 0.00 C ATOM 105 C CYS A 61 2.050 -16.230 -4.104 1.00 0.00 C ATOM 106 O CYS A 61 2.434 -17.113 -4.871 1.00 0.00 O ATOM 107 CB CYS A 61 -0.437 -15.753 -3.977 1.00 0.00 C ATOM 108 SG CYS A 61 -0.105 -13.973 -4.248 1.00 0.00 S ATOM 0 H CYS A 61 0.693 -14.907 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 61 0.524 -17.472 -3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.638 -16.243 -4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -1.328 -15.876 -3.361 1.00 0.00 H new ATOM 113 N LYS A 62 2.679 -15.081 -3.907 1.00 0.00 N ATOM 114 CA LYS A 62 3.914 -14.774 -4.609 1.00 0.00 C ATOM 115 C LYS A 62 3.651 -14.771 -6.116 1.00 0.00 C ATOM 116 O LYS A 62 4.458 -15.280 -6.892 1.00 0.00 O ATOM 117 CB LYS A 62 5.026 -15.733 -4.181 1.00 0.00 C ATOM 118 CG LYS A 62 6.365 -15.000 -4.060 1.00 0.00 C ATOM 119 CD LYS A 62 7.210 -15.192 -5.320 1.00 0.00 C ATOM 120 CE LYS A 62 8.696 -14.989 -5.020 1.00 0.00 C ATOM 121 NZ LYS A 62 9.331 -14.165 -6.073 1.00 0.00 N ATOM 0 H LYS A 62 2.357 -14.351 -3.271 1.00 0.00 H new ATOM 0 HA LYS A 62 4.265 -13.777 -4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.770 -16.190 -3.225 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.114 -16.541 -4.907 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.188 -13.937 -3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.910 -15.371 -3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.050 -16.193 -5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.891 -14.487 -6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.814 -14.505 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 62 9.195 -15.956 -4.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.708 -14.785 -6.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.625 -13.521 -6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.107 -13.610 -5.659 1.00 0.00 H new ATOM 135 N LYS A 63 2.518 -14.191 -6.486 1.00 0.00 N ATOM 136 CA LYS A 63 2.139 -14.115 -7.886 1.00 0.00 C ATOM 137 C LYS A 63 1.817 -12.662 -8.245 1.00 0.00 C ATOM 138 O LYS A 63 1.089 -12.402 -9.201 1.00 0.00 O ATOM 139 CB LYS A 63 0.999 -15.089 -8.186 1.00 0.00 C ATOM 140 CG LYS A 63 1.542 -16.446 -8.641 1.00 0.00 C ATOM 141 CD LYS A 63 2.148 -16.351 -10.043 1.00 0.00 C ATOM 142 CE LYS A 63 1.269 -17.069 -11.069 1.00 0.00 C ATOM 143 NZ LYS A 63 2.104 -17.852 -12.009 1.00 0.00 N ATOM 0 H LYS A 63 1.851 -13.769 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 63 2.968 -14.425 -8.522 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.384 -15.220 -7.296 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.355 -14.673 -8.961 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.298 -16.794 -7.937 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.739 -17.183 -8.637 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.261 -15.304 -10.324 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.146 -16.790 -10.043 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.569 -17.730 -10.558 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.675 -16.341 -11.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.492 -18.333 -12.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.755 -17.214 -12.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.652 -18.560 -11.480 1.00 0.00 H new ATOM 157 N GLY A 64 2.376 -11.754 -7.458 1.00 0.00 N ATOM 158 CA GLY A 64 2.157 -10.335 -7.680 1.00 0.00 C ATOM 159 C GLY A 64 2.478 -9.527 -6.421 1.00 0.00 C ATOM 160 O GLY A 64 2.984 -10.073 -5.441 1.00 0.00 O ATOM 0 H GLY A 64 2.980 -11.974 -6.666 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.781 -9.992 -8.505 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.121 -10.165 -7.971 1.00 0.00 H new ATOM 164 N TYR A 65 2.171 -8.240 -6.489 1.00 0.00 N ATOM 165 CA TYR A 65 2.421 -7.351 -5.367 1.00 0.00 C ATOM 166 C TYR A 65 1.108 -6.854 -4.758 1.00 0.00 C ATOM 167 O TYR A 65 0.411 -6.039 -5.360 1.00 0.00 O ATOM 168 CB TYR A 65 3.189 -6.158 -5.937 1.00 0.00 C ATOM 169 CG TYR A 65 4.675 -6.432 -6.180 1.00 0.00 C ATOM 170 CD1 TYR A 65 5.080 -7.058 -7.342 1.00 0.00 C ATOM 171 CD2 TYR A 65 5.610 -6.054 -5.238 1.00 0.00 C ATOM 172 CE1 TYR A 65 6.478 -7.317 -7.571 1.00 0.00 C ATOM 173 CE2 TYR A 65 7.008 -6.313 -5.467 1.00 0.00 C ATOM 174 CZ TYR A 65 7.373 -6.931 -6.622 1.00 0.00 C ATOM 175 OH TYR A 65 8.693 -7.175 -6.839 1.00 0.00 O ATOM 0 H TYR A 65 1.751 -7.792 -7.303 1.00 0.00 H new ATOM 0 HA TYR A 65 2.975 -7.868 -4.583 1.00 0.00 H new ATOM 0 HB2 TYR A 65 2.727 -5.858 -6.877 1.00 0.00 H new ATOM 0 HB3 TYR A 65 3.093 -5.316 -5.251 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.348 -7.353 -8.079 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.293 -5.564 -4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.808 -7.806 -8.475 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.750 -6.023 -4.738 1.00 0.00 H new ATOM 0 HH TYR A 65 9.216 -6.845 -6.079 1.00 0.00 H new ATOM 185 N HIS A 66 0.811 -7.366 -3.573 1.00 0.00 N ATOM 186 CA HIS A 66 -0.405 -6.984 -2.876 1.00 0.00 C ATOM 187 C HIS A 66 -0.346 -7.480 -1.430 1.00 0.00 C ATOM 188 O HIS A 66 0.381 -8.424 -1.123 1.00 0.00 O ATOM 189 CB HIS A 66 -1.641 -7.487 -3.625 1.00 0.00 C ATOM 190 CG HIS A 66 -1.695 -8.988 -3.784 1.00 0.00 C ATOM 191 ND1 HIS A 66 -1.809 -9.608 -5.016 1.00 0.00 N ATOM 192 CD2 HIS A 66 -1.648 -9.984 -2.854 1.00 0.00 C ATOM 193 CE1 HIS A 66 -1.830 -10.919 -4.824 1.00 0.00 C ATOM 194 NE2 HIS A 66 -1.730 -11.150 -3.483 1.00 0.00 N ATOM 0 H HIS A 66 1.392 -8.043 -3.078 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.486 -5.897 -2.847 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.534 -7.156 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.667 -7.026 -4.612 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -1.867 -9.136 -5.918 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.559 -9.847 -1.786 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.912 -11.672 -5.594 1.00 0.00 H new ATOM 202 N TRP A 67 -1.121 -6.823 -0.580 1.00 0.00 N ATOM 203 CA TRP A 67 -1.166 -7.185 0.826 1.00 0.00 C ATOM 204 C TRP A 67 -1.948 -8.495 0.952 1.00 0.00 C ATOM 205 O TRP A 67 -2.875 -8.744 0.184 1.00 0.00 O ATOM 206 CB TRP A 67 -1.760 -6.052 1.666 1.00 0.00 C ATOM 207 CG TRP A 67 -0.820 -4.859 1.854 1.00 0.00 C ATOM 208 CD1 TRP A 67 -0.705 -3.770 1.082 1.00 0.00 C ATOM 209 CD2 TRP A 67 0.137 -4.679 2.919 1.00 0.00 C ATOM 210 NE1 TRP A 67 0.253 -2.904 1.569 1.00 0.00 N ATOM 211 CE2 TRP A 67 0.781 -3.474 2.722 1.00 0.00 C ATOM 212 CE3 TRP A 67 0.449 -5.505 4.012 1.00 0.00 C ATOM 213 CZ2 TRP A 67 1.777 -2.988 3.577 1.00 0.00 C ATOM 214 CZ3 TRP A 67 1.446 -5.006 4.858 1.00 0.00 C ATOM 215 CH2 TRP A 67 2.104 -3.795 4.674 1.00 0.00 C ATOM 0 H TRP A 67 -1.723 -6.041 -0.838 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.160 -7.340 1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -2.679 -5.706 1.193 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -2.033 -6.444 2.646 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.289 -3.592 0.191 1.00 0.00 H new ATOM 0 HE1 TRP A 67 0.524 -2.010 1.159 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -0.042 -6.451 4.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 2.267 -2.042 3.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.724 -5.603 5.714 1.00 0.00 H new ATOM 0 HH2 TRP A 67 2.863 -3.478 5.374 1.00 0.00 H new ATOM 226 N LYS A 68 -1.543 -9.296 1.926 1.00 0.00 N ATOM 227 CA LYS A 68 -2.194 -10.574 2.163 1.00 0.00 C ATOM 228 C LYS A 68 -3.709 -10.368 2.212 1.00 0.00 C ATOM 229 O LYS A 68 -4.460 -11.099 1.568 1.00 0.00 O ATOM 230 CB LYS A 68 -1.623 -11.243 3.414 1.00 0.00 C ATOM 231 CG LYS A 68 -1.750 -10.326 4.633 1.00 0.00 C ATOM 232 CD LYS A 68 -0.604 -10.562 5.619 1.00 0.00 C ATOM 233 CE LYS A 68 -1.139 -10.960 6.995 1.00 0.00 C ATOM 234 NZ LYS A 68 -0.957 -12.412 7.222 1.00 0.00 N ATOM 0 H LYS A 68 -0.772 -9.085 2.560 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.992 -11.262 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -2.149 -12.179 3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.575 -11.493 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.749 -9.285 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.704 -10.505 5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.052 -11.345 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -0.002 -9.657 5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.620 -10.397 7.770 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -2.196 -10.704 7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.326 -12.665 8.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.472 -12.945 6.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 0.055 -12.647 7.172 1.00 0.00 H new ATOM 248 N SER A 69 -4.114 -9.370 2.984 1.00 0.00 N ATOM 249 CA SER A 69 -5.526 -9.059 3.127 1.00 0.00 C ATOM 250 C SER A 69 -6.117 -8.676 1.769 1.00 0.00 C ATOM 251 O SER A 69 -7.282 -8.958 1.493 1.00 0.00 O ATOM 252 CB SER A 69 -5.742 -7.931 4.138 1.00 0.00 C ATOM 253 OG SER A 69 -5.136 -6.713 3.715 1.00 0.00 O ATOM 0 H SER A 69 -3.488 -8.766 3.517 1.00 0.00 H new ATOM 0 HA SER A 69 -6.036 -9.947 3.501 1.00 0.00 H new ATOM 0 HB2 SER A 69 -6.811 -7.773 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 69 -5.330 -8.225 5.103 1.00 0.00 H new ATOM 0 HG SER A 69 -5.297 -6.017 4.386 1.00 0.00 H new ATOM 259 N GLU A 70 -5.286 -8.038 0.957 1.00 0.00 N ATOM 260 CA GLU A 70 -5.712 -7.613 -0.366 1.00 0.00 C ATOM 261 C GLU A 70 -5.545 -8.755 -1.370 1.00 0.00 C ATOM 262 O GLU A 70 -6.055 -8.684 -2.487 1.00 0.00 O ATOM 263 CB GLU A 70 -4.942 -6.370 -0.817 1.00 0.00 C ATOM 264 CG GLU A 70 -5.465 -5.116 -0.113 1.00 0.00 C ATOM 265 CD GLU A 70 -6.723 -4.584 -0.804 1.00 0.00 C ATOM 266 OE1 GLU A 70 -7.735 -5.316 -0.783 1.00 0.00 O ATOM 267 OE2 GLU A 70 -6.643 -3.456 -1.337 1.00 0.00 O ATOM 0 H GLU A 70 -4.321 -7.805 1.190 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.768 -7.349 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -3.881 -6.497 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -5.036 -6.251 -1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -5.688 -5.346 0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.693 -4.346 -0.112 1.00 0.00 H new ATOM 274 N CYS A 71 -4.829 -9.782 -0.936 1.00 0.00 N ATOM 275 CA CYS A 71 -4.589 -10.938 -1.783 1.00 0.00 C ATOM 276 C CYS A 71 -5.918 -11.355 -2.415 1.00 0.00 C ATOM 277 O CYS A 71 -6.881 -11.647 -1.708 1.00 0.00 O ATOM 278 CB CYS A 71 -3.942 -12.085 -1.004 1.00 0.00 C ATOM 279 SG CYS A 71 -3.616 -13.496 -2.123 1.00 0.00 S ATOM 0 H CYS A 71 -4.407 -9.838 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 71 -3.881 -10.675 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -3.010 -11.747 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -4.597 -12.399 -0.191 1.00 0.00 H new ATOM 284 N LYS A 72 -5.927 -11.371 -3.740 1.00 0.00 N ATOM 285 CA LYS A 72 -7.123 -11.748 -4.475 1.00 0.00 C ATOM 286 C LYS A 72 -6.827 -12.990 -5.319 1.00 0.00 C ATOM 287 O LYS A 72 -7.619 -13.359 -6.185 1.00 0.00 O ATOM 288 CB LYS A 72 -7.648 -10.563 -5.288 1.00 0.00 C ATOM 289 CG LYS A 72 -6.634 -10.135 -6.351 1.00 0.00 C ATOM 290 CD LYS A 72 -7.257 -10.169 -7.748 1.00 0.00 C ATOM 291 CE LYS A 72 -6.219 -10.558 -8.803 1.00 0.00 C ATOM 292 NZ LYS A 72 -6.857 -10.701 -10.130 1.00 0.00 N ATOM 0 H LYS A 72 -5.126 -11.129 -4.323 1.00 0.00 H new ATOM 0 HA LYS A 72 -7.926 -12.013 -3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -8.589 -10.834 -5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -7.858 -9.726 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -6.276 -9.129 -6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -5.768 -10.796 -6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -8.082 -10.881 -7.765 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -7.675 -9.191 -7.987 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -5.437 -9.800 -8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -5.739 -11.495 -8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -6.139 -10.965 -10.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -7.587 -11.440 -10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -7.295 -9.798 -10.404 1.00 0.00 H new ATOM 306 N SER A 73 -5.685 -13.599 -5.037 1.00 0.00 N ATOM 307 CA SER A 73 -5.275 -14.792 -5.759 1.00 0.00 C ATOM 308 C SER A 73 -6.200 -15.959 -5.410 1.00 0.00 C ATOM 309 O SER A 73 -6.997 -15.867 -4.478 1.00 0.00 O ATOM 310 CB SER A 73 -3.822 -15.154 -5.444 1.00 0.00 C ATOM 311 OG SER A 73 -2.912 -14.568 -6.371 1.00 0.00 O ATOM 0 H SER A 73 -5.031 -13.289 -4.319 1.00 0.00 H new ATOM 0 HA SER A 73 -5.347 -14.587 -6.827 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.576 -14.822 -4.435 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.707 -16.238 -5.459 1.00 0.00 H new ATOM 0 HG SER A 73 -2.075 -14.346 -5.912 1.00 0.00 H new ATOM 317 N LYS A 74 -6.064 -17.030 -6.178 1.00 0.00 N ATOM 318 CA LYS A 74 -6.879 -18.214 -5.962 1.00 0.00 C ATOM 319 C LYS A 74 -6.027 -19.300 -5.303 1.00 0.00 C ATOM 320 O LYS A 74 -6.495 -20.005 -4.410 1.00 0.00 O ATOM 321 CB LYS A 74 -7.536 -18.658 -7.270 1.00 0.00 C ATOM 322 CG LYS A 74 -8.686 -19.631 -7.003 1.00 0.00 C ATOM 323 CD LYS A 74 -9.109 -20.346 -8.289 1.00 0.00 C ATOM 324 CE LYS A 74 -10.562 -20.817 -8.201 1.00 0.00 C ATOM 325 NZ LYS A 74 -11.053 -21.231 -9.534 1.00 0.00 N ATOM 0 H LYS A 74 -5.402 -17.103 -6.950 1.00 0.00 H new ATOM 0 HA LYS A 74 -7.699 -17.993 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -7.910 -17.787 -7.808 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -6.794 -19.134 -7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.380 -20.366 -6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.536 -19.090 -6.587 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -8.992 -19.674 -9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -8.456 -21.201 -8.466 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -10.639 -21.651 -7.503 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -11.188 -20.015 -7.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -12.041 -21.548 -9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -10.998 -20.426 -10.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -10.466 -22.011 -9.893 1.00 0.00 H new ATOM 339 N PHE A 75 -4.791 -19.402 -5.768 1.00 0.00 N ATOM 340 CA PHE A 75 -3.869 -20.391 -5.235 1.00 0.00 C ATOM 341 C PHE A 75 -2.576 -19.731 -4.751 1.00 0.00 C ATOM 342 O PHE A 75 -2.097 -18.775 -5.360 1.00 0.00 O ATOM 343 CB PHE A 75 -3.539 -21.356 -6.375 1.00 0.00 C ATOM 344 CG PHE A 75 -4.733 -22.185 -6.854 1.00 0.00 C ATOM 345 CD1 PHE A 75 -5.421 -22.959 -5.973 1.00 0.00 C ATOM 346 CD2 PHE A 75 -5.107 -22.147 -8.161 1.00 0.00 C ATOM 347 CE1 PHE A 75 -6.529 -23.728 -6.417 1.00 0.00 C ATOM 348 CE2 PHE A 75 -6.215 -22.916 -8.606 1.00 0.00 C ATOM 349 CZ PHE A 75 -6.902 -23.690 -7.724 1.00 0.00 C ATOM 0 H PHE A 75 -4.406 -18.816 -6.509 1.00 0.00 H new ATOM 0 HA PHE A 75 -4.323 -20.903 -4.387 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.144 -20.787 -7.216 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -2.748 -22.032 -6.048 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.125 -22.989 -4.935 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -4.561 -21.532 -8.861 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -7.075 -24.343 -5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -6.512 -22.886 -9.644 1.00 0.00 H new ATOM 0 HZ PHE A 75 -7.745 -24.275 -8.062 1.00 0.00 H new ATOM 359 N ASP A 76 -2.048 -20.267 -3.661 1.00 0.00 N ATOM 360 CA ASP A 76 -0.820 -19.742 -3.089 1.00 0.00 C ATOM 361 C ASP A 76 0.147 -20.897 -2.819 1.00 0.00 C ATOM 362 O ASP A 76 -0.145 -22.045 -3.149 1.00 0.00 O ATOM 363 CB ASP A 76 -1.091 -19.032 -1.761 1.00 0.00 C ATOM 364 CG ASP A 76 -1.237 -19.957 -0.551 1.00 0.00 C ATOM 365 OD1 ASP A 76 -0.240 -20.643 -0.237 1.00 0.00 O ATOM 366 OD2 ASP A 76 -2.342 -19.957 0.033 1.00 0.00 O ATOM 0 H ASP A 76 -2.448 -21.059 -3.159 1.00 0.00 H new ATOM 0 HA ASP A 76 -0.395 -19.032 -3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -0.278 -18.332 -1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -2.002 -18.443 -1.861 1.00 0.00 H new ATOM 371 N LYS A 77 1.278 -20.552 -2.222 1.00 0.00 N ATOM 372 CA LYS A 77 2.289 -21.546 -1.904 1.00 0.00 C ATOM 373 C LYS A 77 1.604 -22.844 -1.470 1.00 0.00 C ATOM 374 O LYS A 77 0.511 -22.815 -0.907 1.00 0.00 O ATOM 375 CB LYS A 77 3.275 -20.996 -0.871 1.00 0.00 C ATOM 376 CG LYS A 77 4.592 -21.775 -0.901 1.00 0.00 C ATOM 377 CD LYS A 77 5.753 -20.873 -1.322 1.00 0.00 C ATOM 378 CE LYS A 77 6.175 -21.160 -2.765 1.00 0.00 C ATOM 379 NZ LYS A 77 6.486 -19.900 -3.475 1.00 0.00 N ATOM 0 H LYS A 77 1.517 -19.598 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 77 2.884 -21.779 -2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 77 3.467 -19.942 -1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 77 2.835 -21.056 0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.792 -22.196 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.508 -22.612 -1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.459 -19.828 -1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.600 -21.029 -0.654 1.00 0.00 H new ATOM 0 HE2 LYS A 77 7.048 -21.813 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 77 5.377 -21.690 -3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 6.770 -20.113 -4.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.644 -19.290 -3.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.263 -19.410 -2.988 1.00 0.00 H new ATOM 393 N ASP A 78 2.275 -23.952 -1.750 1.00 0.00 N ATOM 394 CA ASP A 78 1.745 -25.257 -1.396 1.00 0.00 C ATOM 395 C ASP A 78 0.412 -25.474 -2.115 1.00 0.00 C ATOM 396 O ASP A 78 -0.336 -26.391 -1.780 1.00 0.00 O ATOM 397 CB ASP A 78 1.492 -25.359 0.110 1.00 0.00 C ATOM 398 CG ASP A 78 0.597 -26.524 0.538 1.00 0.00 C ATOM 399 OD1 ASP A 78 0.771 -27.617 -0.043 1.00 0.00 O ATOM 400 OD2 ASP A 78 -0.242 -26.294 1.436 1.00 0.00 O ATOM 0 H ASP A 78 3.181 -23.972 -2.218 1.00 0.00 H new ATOM 0 HA ASP A 78 2.477 -26.009 -1.691 1.00 0.00 H new ATOM 0 HB2 ASP A 78 2.451 -25.452 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 78 1.039 -24.428 0.451 1.00 0.00 H new ATOM 405 N GLY A 79 0.155 -24.613 -3.089 1.00 0.00 N ATOM 406 CA GLY A 79 -1.074 -24.699 -3.858 1.00 0.00 C ATOM 407 C GLY A 79 -2.299 -24.599 -2.947 1.00 0.00 C ATOM 408 O GLY A 79 -3.257 -25.356 -3.103 1.00 0.00 O ATOM 0 H GLY A 79 0.777 -23.853 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.101 -23.899 -4.598 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -1.099 -25.641 -4.405 1.00 0.00 H new ATOM 412 N ASN A 80 -2.229 -23.660 -2.015 1.00 0.00 N ATOM 413 CA ASN A 80 -3.320 -23.452 -1.079 1.00 0.00 C ATOM 414 C ASN A 80 -4.336 -22.485 -1.692 1.00 0.00 C ATOM 415 O ASN A 80 -3.957 -21.508 -2.336 1.00 0.00 O ATOM 416 CB ASN A 80 -2.815 -22.839 0.229 1.00 0.00 C ATOM 417 CG ASN A 80 -2.300 -23.922 1.179 1.00 0.00 C ATOM 418 OD1 ASN A 80 -3.051 -24.717 1.720 1.00 0.00 O ATOM 419 ND2 ASN A 80 -0.981 -23.909 1.351 1.00 0.00 N ATOM 0 H ASN A 80 -1.433 -23.035 -1.888 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.775 -24.421 -0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.017 -22.127 0.017 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -3.620 -22.282 0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -0.540 -24.593 1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.410 -23.216 0.867 1.00 0.00 H new ATOM 426 N PRO A 81 -5.639 -22.800 -1.465 1.00 0.00 N ATOM 427 CA PRO A 81 -6.712 -21.971 -1.988 1.00 0.00 C ATOM 428 C PRO A 81 -6.848 -20.678 -1.181 1.00 0.00 C ATOM 429 O PRO A 81 -7.393 -20.685 -0.079 1.00 0.00 O ATOM 430 CB PRO A 81 -7.953 -22.846 -1.922 1.00 0.00 C ATOM 431 CG PRO A 81 -7.626 -23.960 -0.941 1.00 0.00 C ATOM 432 CD PRO A 81 -6.124 -23.950 -0.708 1.00 0.00 C ATOM 0 HA PRO A 81 -6.528 -21.640 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -8.818 -22.273 -1.588 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -8.199 -23.250 -2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -8.159 -23.810 -0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -7.944 -24.924 -1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -5.888 -23.854 0.352 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -5.663 -24.875 -1.055 1.00 0.00 H new ATOM 440 N LEU A 82 -6.344 -19.600 -1.763 1.00 0.00 N ATOM 441 CA LEU A 82 -6.402 -18.302 -1.112 1.00 0.00 C ATOM 442 C LEU A 82 -7.763 -18.138 -0.432 1.00 0.00 C ATOM 443 O LEU A 82 -8.723 -18.823 -0.783 1.00 0.00 O ATOM 444 CB LEU A 82 -6.074 -17.188 -2.108 1.00 0.00 C ATOM 445 CG LEU A 82 -4.593 -16.835 -2.256 1.00 0.00 C ATOM 446 CD1 LEU A 82 -3.903 -16.784 -0.892 1.00 0.00 C ATOM 447 CD2 LEU A 82 -3.893 -17.798 -3.217 1.00 0.00 C ATOM 0 H LEU A 82 -5.894 -19.599 -2.678 1.00 0.00 H new ATOM 0 HA LEU A 82 -5.645 -18.233 -0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -6.457 -17.478 -3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.613 -16.289 -1.808 1.00 0.00 H new ATOM 0 HG LEU A 82 -4.521 -15.838 -2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -2.851 -16.531 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -4.382 -16.028 -0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -3.983 -17.757 -0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.841 -17.525 -3.304 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.973 -18.816 -2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -4.365 -17.741 -4.198 1.00 0.00 H new ATOM 459 N PRO A 83 -7.804 -17.203 0.554 1.00 0.00 N ATOM 460 CA PRO A 83 -9.031 -16.940 1.286 1.00 0.00 C ATOM 461 C PRO A 83 -10.016 -16.136 0.435 1.00 0.00 C ATOM 462 O PRO A 83 -9.612 -15.431 -0.488 1.00 0.00 O ATOM 463 CB PRO A 83 -8.591 -16.204 2.541 1.00 0.00 C ATOM 464 CG PRO A 83 -7.198 -15.672 2.245 1.00 0.00 C ATOM 465 CD PRO A 83 -6.687 -16.373 0.997 1.00 0.00 C ATOM 0 HA PRO A 83 -9.570 -17.851 1.544 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -9.277 -15.391 2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -8.579 -16.872 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -7.226 -14.593 2.092 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -6.531 -15.858 3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -6.399 -15.655 0.229 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -5.807 -16.977 1.215 1.00 0.00 H new ATOM 473 N PRO A 84 -11.323 -16.273 0.785 1.00 0.00 N ATOM 474 CA PRO A 84 -12.369 -15.568 0.064 1.00 0.00 C ATOM 475 C PRO A 84 -12.388 -14.084 0.438 1.00 0.00 C ATOM 476 O PRO A 84 -13.263 -13.340 -0.004 1.00 0.00 O ATOM 477 CB PRO A 84 -13.655 -16.290 0.431 1.00 0.00 C ATOM 478 CG PRO A 84 -13.348 -17.072 1.697 1.00 0.00 C ATOM 479 CD PRO A 84 -11.838 -17.100 1.873 1.00 0.00 C ATOM 0 HA PRO A 84 -12.217 -15.578 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -14.467 -15.582 0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -13.972 -16.956 -0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -13.824 -16.605 2.559 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -13.743 -18.085 1.625 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -11.545 -16.703 2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -11.451 -18.117 1.814 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 -1.413 -12.968 -2.540 1.00 0.00 ZN