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 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+ -168:sc= 0.304 (180deg=0.244) 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= -3.37! K(o=-3.4!,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 2.960 -2.202 -1.680 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 1.014 -1.596 -2.731 1.00 0.00 N ATOM 16 CA PRO A 55 0.853 -2.862 -3.425 1.00 0.00 C ATOM 17 C PRO A 55 1.831 -2.973 -4.596 1.00 0.00 C ATOM 18 O PRO A 55 2.536 -2.016 -4.915 1.00 0.00 O ATOM 19 CB PRO A 55 -0.603 -2.887 -3.863 1.00 0.00 C ATOM 20 CG PRO A 55 -1.080 -1.445 -3.807 1.00 0.00 C ATOM 21 CD PRO A 55 -0.054 -0.644 -3.022 1.00 0.00 C ATOM 0 HA PRO A 55 1.080 -3.721 -2.793 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.701 -3.292 -4.870 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.198 -3.521 -3.205 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.191 -1.041 -4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.058 -1.385 -3.329 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.316 0.202 -3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.484 -0.239 -2.106 1.00 0.00 H new ATOM 29 N GLY A 56 1.843 -4.149 -5.206 1.00 0.00 N ATOM 30 CA GLY A 56 2.723 -4.398 -6.335 1.00 0.00 C ATOM 31 C GLY A 56 3.312 -5.809 -6.271 1.00 0.00 C ATOM 32 O GLY A 56 2.865 -6.637 -5.478 1.00 0.00 O ATOM 0 H GLY A 56 1.257 -4.940 -4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.170 -4.273 -7.266 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.529 -3.664 -6.341 1.00 0.00 H new ATOM 36 N LEU A 57 4.306 -6.040 -7.116 1.00 0.00 N ATOM 37 CA LEU A 57 4.960 -7.337 -7.165 1.00 0.00 C ATOM 38 C LEU A 57 5.322 -7.775 -5.744 1.00 0.00 C ATOM 39 O LEU A 57 6.193 -7.181 -5.111 1.00 0.00 O ATOM 40 CB LEU A 57 6.155 -7.298 -8.120 1.00 0.00 C ATOM 41 CG LEU A 57 6.677 -8.655 -8.597 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.529 -9.650 -8.778 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.512 -8.504 -9.870 1.00 0.00 C ATOM 0 H LEU A 57 4.674 -5.351 -7.772 1.00 0.00 H new ATOM 0 HA LEU A 57 4.283 -8.090 -7.568 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.877 -6.710 -8.995 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.971 -6.770 -7.627 1.00 0.00 H new ATOM 0 HG LEU A 57 7.335 -9.059 -7.827 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.927 -10.606 -9.117 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.014 -9.788 -7.827 1.00 0.00 H new ATOM 0 HD13 LEU A 57 4.827 -9.265 -9.518 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.871 -9.483 -10.188 1.00 0.00 H new ATOM 0 HD22 LEU A 57 6.898 -8.069 -10.659 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.363 -7.852 -9.672 1.00 0.00 H new ATOM 55 N CYS A 58 4.635 -8.810 -5.285 1.00 0.00 N ATOM 56 CA CYS A 58 4.873 -9.335 -3.951 1.00 0.00 C ATOM 57 C CYS A 58 6.385 -9.421 -3.732 1.00 0.00 C ATOM 58 O CYS A 58 7.039 -10.330 -4.240 1.00 0.00 O ATOM 59 CB CYS A 58 4.188 -10.687 -3.745 1.00 0.00 C ATOM 60 SG CYS A 58 4.416 -11.247 -2.017 1.00 0.00 S ATOM 0 H CYS A 58 3.913 -9.300 -5.813 1.00 0.00 H new ATOM 0 HA CYS A 58 4.437 -8.665 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.125 -10.604 -3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 58 4.604 -11.423 -4.433 1.00 0.00 H new ATOM 65 N PRO A 59 6.910 -8.437 -2.954 1.00 0.00 N ATOM 66 CA PRO A 59 8.332 -8.393 -2.661 1.00 0.00 C ATOM 67 C PRO A 59 8.713 -9.457 -1.631 1.00 0.00 C ATOM 68 O PRO A 59 9.871 -9.550 -1.228 1.00 0.00 O ATOM 69 CB PRO A 59 8.590 -6.976 -2.175 1.00 0.00 C ATOM 70 CG PRO A 59 7.234 -6.420 -1.772 1.00 0.00 C ATOM 71 CD PRO A 59 6.166 -7.343 -2.335 1.00 0.00 C ATOM 0 HA PRO A 59 8.948 -8.620 -3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.280 -6.972 -1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.043 -6.370 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 59 7.153 -6.360 -0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.106 -5.408 -2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.504 -7.709 -1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.541 -6.827 -3.064 1.00 0.00 H new ATOM 79 N ARG A 60 7.716 -10.234 -1.233 1.00 0.00 N ATOM 80 CA ARG A 60 7.931 -11.289 -0.257 1.00 0.00 C ATOM 81 C ARG A 60 8.318 -12.591 -0.960 1.00 0.00 C ATOM 82 O ARG A 60 9.414 -13.111 -0.754 1.00 0.00 O ATOM 83 CB ARG A 60 6.676 -11.525 0.585 1.00 0.00 C ATOM 84 CG ARG A 60 6.874 -11.022 2.017 1.00 0.00 C ATOM 85 CD ARG A 60 6.871 -12.184 3.011 1.00 0.00 C ATOM 86 NE ARG A 60 7.508 -11.767 4.280 1.00 0.00 N ATOM 87 CZ ARG A 60 7.882 -12.615 5.248 1.00 0.00 C ATOM 88 NH1 ARG A 60 7.685 -13.932 5.098 1.00 0.00 N ATOM 89 NH2 ARG A 60 8.453 -12.146 6.366 1.00 0.00 N ATOM 0 H ARG A 60 6.756 -10.154 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 60 8.741 -10.973 0.400 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.827 -11.014 0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.438 -12.589 0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 60 7.817 -10.480 2.089 1.00 0.00 H new ATOM 0 HG3 ARG A 60 6.081 -10.318 2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 60 5.848 -12.510 3.198 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.405 -13.035 2.589 1.00 0.00 H new ATOM 0 HE ARG A 60 7.673 -10.771 4.427 1.00 0.00 H new ATOM 0 HH11 ARG A 60 7.250 -14.289 4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 60 7.970 -14.577 5.835 1.00 0.00 H new ATOM 0 HH21 ARG A 60 8.603 -11.144 6.480 1.00 0.00 H new ATOM 0 HH22 ARG A 60 8.738 -12.791 7.103 1.00 0.00 H new ATOM 103 N CYS A 61 7.396 -13.082 -1.776 1.00 0.00 N ATOM 104 CA CYS A 61 7.627 -14.314 -2.511 1.00 0.00 C ATOM 105 C CYS A 61 8.229 -13.957 -3.871 1.00 0.00 C ATOM 106 O CYS A 61 9.148 -14.626 -4.342 1.00 0.00 O ATOM 107 CB CYS A 61 6.344 -15.137 -2.653 1.00 0.00 C ATOM 108 SG CYS A 61 5.180 -14.290 -3.782 1.00 0.00 S ATOM 0 H CYS A 61 6.488 -12.649 -1.944 1.00 0.00 H new ATOM 0 HA CYS A 61 8.326 -14.943 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 61 6.579 -16.129 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.881 -15.275 -1.676 1.00 0.00 H new ATOM 113 N LYS A 62 7.687 -12.904 -4.464 1.00 0.00 N ATOM 114 CA LYS A 62 8.160 -12.450 -5.761 1.00 0.00 C ATOM 115 C LYS A 62 7.711 -13.440 -6.838 1.00 0.00 C ATOM 116 O LYS A 62 8.512 -13.862 -7.671 1.00 0.00 O ATOM 117 CB LYS A 62 9.672 -12.219 -5.730 1.00 0.00 C ATOM 118 CG LYS A 62 10.057 -10.997 -6.565 1.00 0.00 C ATOM 119 CD LYS A 62 11.451 -10.491 -6.188 1.00 0.00 C ATOM 120 CE LYS A 62 12.111 -9.771 -7.365 1.00 0.00 C ATOM 121 NZ LYS A 62 11.981 -8.304 -7.214 1.00 0.00 N ATOM 0 H LYS A 62 6.925 -12.352 -4.071 1.00 0.00 H new ATOM 0 HA LYS A 62 7.719 -11.485 -6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 62 10.001 -12.079 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 62 10.186 -13.101 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 62 10.034 -11.254 -7.624 1.00 0.00 H new ATOM 0 HG3 LYS A 62 9.325 -10.204 -6.413 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.378 -9.813 -5.338 1.00 0.00 H new ATOM 0 HD3 LYS A 62 12.073 -11.329 -5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 62 13.165 -10.045 -7.422 1.00 0.00 H new ATOM 0 HE3 LYS A 62 11.648 -10.089 -8.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 12.434 -7.830 -8.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 10.974 -8.046 -7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 12.443 -8.003 -6.332 1.00 0.00 H new ATOM 135 N LYS A 63 6.432 -13.783 -6.786 1.00 0.00 N ATOM 136 CA LYS A 63 5.868 -14.716 -7.747 1.00 0.00 C ATOM 137 C LYS A 63 4.441 -14.284 -8.092 1.00 0.00 C ATOM 138 O LYS A 63 3.662 -15.074 -8.624 1.00 0.00 O ATOM 139 CB LYS A 63 5.967 -16.150 -7.223 1.00 0.00 C ATOM 140 CG LYS A 63 7.409 -16.657 -7.284 1.00 0.00 C ATOM 141 CD LYS A 63 7.449 -18.162 -7.558 1.00 0.00 C ATOM 142 CE LYS A 63 8.803 -18.756 -7.161 1.00 0.00 C ATOM 143 NZ LYS A 63 8.669 -20.200 -6.865 1.00 0.00 N ATOM 0 H LYS A 63 5.770 -13.432 -6.094 1.00 0.00 H new ATOM 0 HA LYS A 63 6.440 -14.700 -8.675 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.606 -16.191 -6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.323 -16.802 -7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 63 7.952 -16.127 -8.066 1.00 0.00 H new ATOM 0 HG3 LYS A 63 7.914 -16.441 -6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 63 6.653 -18.658 -7.002 1.00 0.00 H new ATOM 0 HD3 LYS A 63 7.262 -18.348 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 63 9.522 -18.609 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.193 -18.234 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 9.596 -20.587 -6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 7.999 -20.333 -6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 8.317 -20.696 -7.709 1.00 0.00 H new ATOM 157 N GLY A 64 4.142 -13.033 -7.775 1.00 0.00 N ATOM 158 CA GLY A 64 2.823 -12.488 -8.045 1.00 0.00 C ATOM 159 C GLY A 64 2.615 -11.165 -7.306 1.00 0.00 C ATOM 160 O GLY A 64 3.134 -10.975 -6.207 1.00 0.00 O ATOM 0 H GLY A 64 4.791 -12.381 -7.334 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.702 -12.333 -9.117 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.060 -13.204 -7.739 1.00 0.00 H new ATOM 164 N TYR A 65 1.854 -10.283 -7.938 1.00 0.00 N ATOM 165 CA TYR A 65 1.571 -8.983 -7.353 1.00 0.00 C ATOM 166 C TYR A 65 0.477 -9.088 -6.289 1.00 0.00 C ATOM 167 O TYR A 65 -0.617 -9.577 -6.563 1.00 0.00 O ATOM 168 CB TYR A 65 1.066 -8.106 -8.501 1.00 0.00 C ATOM 169 CG TYR A 65 2.139 -7.756 -9.534 1.00 0.00 C ATOM 170 CD1 TYR A 65 2.471 -8.665 -10.519 1.00 0.00 C ATOM 171 CD2 TYR A 65 2.774 -6.532 -9.482 1.00 0.00 C ATOM 172 CE1 TYR A 65 3.481 -8.336 -11.492 1.00 0.00 C ATOM 173 CE2 TYR A 65 3.784 -6.203 -10.455 1.00 0.00 C ATOM 174 CZ TYR A 65 4.087 -7.121 -11.412 1.00 0.00 C ATOM 175 OH TYR A 65 5.040 -6.810 -12.330 1.00 0.00 O ATOM 0 H TYR A 65 1.425 -10.443 -8.849 1.00 0.00 H new ATOM 0 HA TYR A 65 2.461 -8.575 -6.875 1.00 0.00 H new ATOM 0 HB2 TYR A 65 0.246 -8.619 -9.003 1.00 0.00 H new ATOM 0 HB3 TYR A 65 0.659 -7.183 -8.088 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.973 -9.623 -10.560 1.00 0.00 H new ATOM 0 HD2 TYR A 65 2.514 -5.821 -8.712 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.751 -9.038 -12.267 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.289 -5.249 -10.425 1.00 0.00 H new ATOM 0 HH TYR A 65 5.385 -5.910 -12.151 1.00 0.00 H new ATOM 185 N HIS A 66 0.811 -8.619 -5.095 1.00 0.00 N ATOM 186 CA HIS A 66 -0.129 -8.654 -3.988 1.00 0.00 C ATOM 187 C HIS A 66 0.553 -8.136 -2.719 1.00 0.00 C ATOM 188 O HIS A 66 1.774 -7.988 -2.683 1.00 0.00 O ATOM 189 CB HIS A 66 -0.715 -10.057 -3.816 1.00 0.00 C ATOM 190 CG HIS A 66 0.321 -11.155 -3.787 1.00 0.00 C ATOM 191 ND1 HIS A 66 0.473 -12.069 -4.816 1.00 0.00 N ATOM 192 CD2 HIS A 66 1.254 -11.477 -2.846 1.00 0.00 C ATOM 193 CE1 HIS A 66 1.456 -12.898 -4.497 1.00 0.00 C ATOM 194 NE2 HIS A 66 1.938 -12.530 -3.275 1.00 0.00 N ATOM 0 H HIS A 66 1.719 -8.213 -4.871 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.971 -7.996 -4.201 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -1.289 -10.089 -2.890 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.413 -10.251 -4.631 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.078 -12.099 -5.674 1.00 0.00 H new ATOM 0 HD2 HIS A 66 1.410 -10.962 -1.910 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.813 -13.721 -5.099 1.00 0.00 H new ATOM 202 N TRP A 67 -0.265 -7.876 -1.710 1.00 0.00 N ATOM 203 CA TRP A 67 0.244 -7.378 -0.444 1.00 0.00 C ATOM 204 C TRP A 67 0.945 -8.535 0.271 1.00 0.00 C ATOM 205 O TRP A 67 0.535 -9.687 0.145 1.00 0.00 O ATOM 206 CB TRP A 67 -0.877 -6.752 0.389 1.00 0.00 C ATOM 207 CG TRP A 67 -1.225 -5.318 -0.014 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.995 -4.911 -1.033 1.00 0.00 C ATOM 209 CD2 TRP A 67 -0.782 -4.109 0.638 1.00 0.00 C ATOM 210 NE1 TRP A 67 -2.081 -3.535 -1.084 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.319 -3.032 -0.036 1.00 0.00 C ATOM 212 CE3 TRP A 67 0.045 -3.933 1.761 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -1.089 -1.702 0.337 1.00 0.00 C ATOM 214 CZ3 TRP A 67 0.267 -2.598 2.121 1.00 0.00 C ATOM 215 CH2 TRP A 67 -0.267 -1.502 1.452 1.00 0.00 C ATOM 0 H TRP A 67 -1.277 -8.001 -1.744 1.00 0.00 H new ATOM 0 HA TRP A 67 0.967 -6.579 -0.606 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -1.770 -7.370 0.300 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -0.585 -6.763 1.439 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -2.486 -5.577 -1.727 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -2.607 -2.988 -1.765 1.00 0.00 H new ATOM 0 HE3 TRP A 67 0.475 -4.762 2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -1.522 -0.875 -0.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 0.896 -2.406 2.977 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.048 -0.500 1.792 1.00 0.00 H new ATOM 226 N LYS A 68 1.992 -8.187 1.006 1.00 0.00 N ATOM 227 CA LYS A 68 2.754 -9.181 1.741 1.00 0.00 C ATOM 228 C LYS A 68 1.798 -10.039 2.571 1.00 0.00 C ATOM 229 O LYS A 68 1.868 -11.267 2.534 1.00 0.00 O ATOM 230 CB LYS A 68 3.854 -8.511 2.567 1.00 0.00 C ATOM 231 CG LYS A 68 4.247 -9.379 3.763 1.00 0.00 C ATOM 232 CD LYS A 68 3.295 -9.156 4.940 1.00 0.00 C ATOM 233 CE LYS A 68 4.060 -8.712 6.188 1.00 0.00 C ATOM 234 NZ LYS A 68 3.244 -8.935 7.402 1.00 0.00 N ATOM 0 H LYS A 68 2.330 -7.230 1.108 1.00 0.00 H new ATOM 0 HA LYS A 68 3.269 -9.851 1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.727 -8.333 1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 68 3.509 -7.538 2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.233 -10.430 3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.267 -9.145 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 68 2.555 -8.401 4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.750 -10.076 5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 68 4.996 -9.266 6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 68 4.320 -7.657 6.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.778 -8.628 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 2.363 -8.387 7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.017 -9.946 7.487 1.00 0.00 H new ATOM 248 N SER A 69 0.926 -9.359 3.302 1.00 0.00 N ATOM 249 CA SER A 69 -0.043 -10.044 4.140 1.00 0.00 C ATOM 250 C SER A 69 -1.037 -10.814 3.269 1.00 0.00 C ATOM 251 O SER A 69 -1.614 -11.807 3.709 1.00 0.00 O ATOM 252 CB SER A 69 -0.783 -9.057 5.045 1.00 0.00 C ATOM 253 OG SER A 69 -1.643 -9.720 5.968 1.00 0.00 O ATOM 0 H SER A 69 0.871 -8.341 3.331 1.00 0.00 H new ATOM 0 HA SER A 69 0.493 -10.748 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 69 -0.059 -8.455 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 69 -1.369 -8.372 4.432 1.00 0.00 H new ATOM 0 HG SER A 69 -2.096 -9.056 6.528 1.00 0.00 H new ATOM 259 N GLU A 70 -1.208 -10.326 2.049 1.00 0.00 N ATOM 260 CA GLU A 70 -2.123 -10.955 1.112 1.00 0.00 C ATOM 261 C GLU A 70 -1.423 -12.098 0.373 1.00 0.00 C ATOM 262 O GLU A 70 -2.062 -12.853 -0.358 1.00 0.00 O ATOM 263 CB GLU A 70 -2.690 -9.931 0.127 1.00 0.00 C ATOM 264 CG GLU A 70 -3.776 -9.079 0.787 1.00 0.00 C ATOM 265 CD GLU A 70 -5.171 -9.551 0.371 1.00 0.00 C ATOM 266 OE1 GLU A 70 -5.309 -10.771 0.133 1.00 0.00 O ATOM 267 OE2 GLU A 70 -6.067 -8.683 0.302 1.00 0.00 O ATOM 0 H GLU A 70 -0.728 -9.502 1.688 1.00 0.00 H new ATOM 0 HA GLU A 70 -2.959 -11.370 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -1.888 -9.288 -0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -3.103 -10.446 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -3.678 -9.134 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -3.643 -8.034 0.508 1.00 0.00 H new ATOM 274 N CYS A 71 -0.119 -12.189 0.590 1.00 0.00 N ATOM 275 CA CYS A 71 0.675 -13.227 -0.046 1.00 0.00 C ATOM 276 C CYS A 71 0.008 -14.576 0.226 1.00 0.00 C ATOM 277 O CYS A 71 -0.020 -15.040 1.365 1.00 0.00 O ATOM 278 CB CYS A 71 2.128 -13.201 0.433 1.00 0.00 C ATOM 279 SG CYS A 71 3.065 -14.571 -0.339 1.00 0.00 S ATOM 0 H CYS A 71 0.408 -11.561 1.197 1.00 0.00 H new ATOM 0 HA CYS A 71 0.713 -13.052 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.587 -12.246 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.164 -13.291 1.519 1.00 0.00 H new ATOM 284 N LYS A 72 -0.513 -15.168 -0.839 1.00 0.00 N ATOM 285 CA LYS A 72 -1.178 -16.456 -0.729 1.00 0.00 C ATOM 286 C LYS A 72 -0.265 -17.546 -1.294 1.00 0.00 C ATOM 287 O LYS A 72 -0.711 -18.665 -1.545 1.00 0.00 O ATOM 288 CB LYS A 72 -2.557 -16.404 -1.390 1.00 0.00 C ATOM 289 CG LYS A 72 -3.667 -16.350 -0.339 1.00 0.00 C ATOM 290 CD LYS A 72 -4.880 -15.576 -0.862 1.00 0.00 C ATOM 291 CE LYS A 72 -4.835 -14.116 -0.408 1.00 0.00 C ATOM 292 NZ LYS A 72 -6.130 -13.719 0.190 1.00 0.00 N ATOM 0 H LYS A 72 -0.488 -14.780 -1.782 1.00 0.00 H new ATOM 0 HA LYS A 72 -1.360 -16.704 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -2.621 -15.529 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.694 -17.280 -2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -3.966 -17.363 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -3.292 -15.876 0.568 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -4.903 -15.622 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -5.797 -16.044 -0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -4.035 -13.980 0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -4.607 -13.472 -1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -6.157 -12.686 0.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -6.907 -14.018 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -6.238 -14.174 1.119 1.00 0.00 H new ATOM 306 N SER A 73 0.995 -17.182 -1.476 1.00 0.00 N ATOM 307 CA SER A 73 1.975 -18.115 -2.007 1.00 0.00 C ATOM 308 C SER A 73 2.338 -19.153 -0.943 1.00 0.00 C ATOM 309 O SER A 73 2.286 -18.866 0.252 1.00 0.00 O ATOM 310 CB SER A 73 3.230 -17.384 -2.485 1.00 0.00 C ATOM 311 OG SER A 73 3.447 -17.553 -3.883 1.00 0.00 O ATOM 0 H SER A 73 1.361 -16.253 -1.265 1.00 0.00 H new ATOM 0 HA SER A 73 1.534 -18.622 -2.866 1.00 0.00 H new ATOM 0 HB2 SER A 73 3.139 -16.322 -2.258 1.00 0.00 H new ATOM 0 HB3 SER A 73 4.096 -17.754 -1.936 1.00 0.00 H new ATOM 0 HG SER A 73 4.257 -17.070 -4.149 1.00 0.00 H new ATOM 317 N LYS A 74 2.697 -20.337 -1.415 1.00 0.00 N ATOM 318 CA LYS A 74 3.069 -21.419 -0.520 1.00 0.00 C ATOM 319 C LYS A 74 4.397 -21.079 0.161 1.00 0.00 C ATOM 320 O LYS A 74 4.533 -21.229 1.374 1.00 0.00 O ATOM 321 CB LYS A 74 3.087 -22.753 -1.269 1.00 0.00 C ATOM 322 CG LYS A 74 2.249 -23.804 -0.537 1.00 0.00 C ATOM 323 CD LYS A 74 0.754 -23.569 -0.764 1.00 0.00 C ATOM 324 CE LYS A 74 0.050 -24.866 -1.165 1.00 0.00 C ATOM 325 NZ LYS A 74 -1.349 -24.594 -1.566 1.00 0.00 N ATOM 0 H LYS A 74 2.738 -20.571 -2.407 1.00 0.00 H new ATOM 0 HA LYS A 74 2.325 -21.532 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 74 2.700 -22.613 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 74 4.114 -23.105 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 74 2.521 -24.800 -0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 74 2.468 -23.770 0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 74 0.302 -23.172 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 74 0.614 -22.819 -1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 74 0.586 -25.338 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 74 0.066 -25.568 -0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.813 -25.485 -1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -1.861 -24.164 -0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.357 -23.941 -2.376 1.00 0.00 H new ATOM 339 N PHE A 75 5.342 -20.627 -0.650 1.00 0.00 N ATOM 340 CA PHE A 75 6.654 -20.264 -0.141 1.00 0.00 C ATOM 341 C PHE A 75 7.037 -18.847 -0.574 1.00 0.00 C ATOM 342 O PHE A 75 6.388 -18.262 -1.440 1.00 0.00 O ATOM 343 CB PHE A 75 7.655 -21.255 -0.737 1.00 0.00 C ATOM 344 CG PHE A 75 7.585 -22.655 -0.123 1.00 0.00 C ATOM 345 CD1 PHE A 75 6.750 -23.589 -0.653 1.00 0.00 C ATOM 346 CD2 PHE A 75 8.357 -22.965 0.952 1.00 0.00 C ATOM 347 CE1 PHE A 75 6.685 -24.888 -0.084 1.00 0.00 C ATOM 348 CE2 PHE A 75 8.292 -24.264 1.522 1.00 0.00 C ATOM 349 CZ PHE A 75 7.458 -25.198 0.992 1.00 0.00 C ATOM 0 H PHE A 75 5.226 -20.504 -1.656 1.00 0.00 H new ATOM 0 HA PHE A 75 6.652 -20.294 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 75 7.480 -21.331 -1.810 1.00 0.00 H new ATOM 0 HB3 PHE A 75 8.663 -20.861 -0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 75 6.136 -23.342 -1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 75 9.020 -22.223 1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 75 6.022 -25.630 -0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 75 8.905 -24.510 2.376 1.00 0.00 H new ATOM 0 HZ PHE A 75 7.409 -26.186 1.425 1.00 0.00 H new ATOM 359 N ASP A 76 8.090 -18.337 0.047 1.00 0.00 N ATOM 360 CA ASP A 76 8.567 -17.001 -0.263 1.00 0.00 C ATOM 361 C ASP A 76 10.092 -17.024 -0.387 1.00 0.00 C ATOM 362 O ASP A 76 10.709 -18.085 -0.297 1.00 0.00 O ATOM 363 CB ASP A 76 8.199 -16.012 0.845 1.00 0.00 C ATOM 364 CG ASP A 76 8.619 -16.435 2.254 1.00 0.00 C ATOM 365 OD1 ASP A 76 8.096 -17.472 2.716 1.00 0.00 O ATOM 366 OD2 ASP A 76 9.454 -15.711 2.839 1.00 0.00 O ATOM 0 H ASP A 76 8.626 -18.826 0.764 1.00 0.00 H new ATOM 0 HA ASP A 76 8.101 -16.686 -1.197 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.657 -15.049 0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.119 -15.862 0.834 1.00 0.00 H new ATOM 371 N LYS A 77 10.656 -15.843 -0.592 1.00 0.00 N ATOM 372 CA LYS A 77 12.097 -15.715 -0.730 1.00 0.00 C ATOM 373 C LYS A 77 12.785 -16.688 0.230 1.00 0.00 C ATOM 374 O LYS A 77 12.238 -17.019 1.281 1.00 0.00 O ATOM 375 CB LYS A 77 12.526 -14.259 -0.540 1.00 0.00 C ATOM 376 CG LYS A 77 13.903 -14.008 -1.158 1.00 0.00 C ATOM 377 CD LYS A 77 14.864 -13.409 -0.130 1.00 0.00 C ATOM 378 CE LYS A 77 15.863 -14.457 0.363 1.00 0.00 C ATOM 379 NZ LYS A 77 17.252 -13.998 0.133 1.00 0.00 N ATOM 0 H LYS A 77 10.141 -14.966 -0.666 1.00 0.00 H new ATOM 0 HA LYS A 77 12.409 -15.987 -1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 77 11.791 -13.597 -0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.551 -14.019 0.523 1.00 0.00 H new ATOM 0 HG2 LYS A 77 14.310 -14.944 -1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 77 13.806 -13.332 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 77 15.401 -12.571 -0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.299 -13.015 0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.707 -14.645 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 77 15.695 -15.401 -0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 17.917 -14.721 0.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 17.402 -13.841 -0.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 17.414 -13.109 0.648 1.00 0.00 H new ATOM 393 N ASP A 78 13.973 -17.120 -0.167 1.00 0.00 N ATOM 394 CA ASP A 78 14.741 -18.048 0.645 1.00 0.00 C ATOM 395 C ASP A 78 13.956 -19.352 0.802 1.00 0.00 C ATOM 396 O ASP A 78 14.305 -20.196 1.625 1.00 0.00 O ATOM 397 CB ASP A 78 14.996 -17.479 2.041 1.00 0.00 C ATOM 398 CG ASP A 78 15.421 -18.507 3.092 1.00 0.00 C ATOM 399 OD1 ASP A 78 14.509 -19.069 3.737 1.00 0.00 O ATOM 400 OD2 ASP A 78 16.647 -18.708 3.226 1.00 0.00 O ATOM 0 H ASP A 78 14.422 -16.844 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 78 15.695 -18.221 0.147 1.00 0.00 H new ATOM 0 HB2 ASP A 78 15.769 -16.714 1.969 1.00 0.00 H new ATOM 0 HB3 ASP A 78 14.089 -16.983 2.386 1.00 0.00 H new ATOM 405 N GLY A 79 12.908 -19.475 -0.001 1.00 0.00 N ATOM 406 CA GLY A 79 12.070 -20.661 0.039 1.00 0.00 C ATOM 407 C GLY A 79 11.470 -20.862 1.432 1.00 0.00 C ATOM 408 O GLY A 79 11.436 -21.981 1.941 1.00 0.00 O ATOM 0 H GLY A 79 12.621 -18.773 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 79 11.270 -20.570 -0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 79 12.659 -21.536 -0.237 1.00 0.00 H new ATOM 412 N ASN A 80 11.012 -19.761 2.008 1.00 0.00 N ATOM 413 CA ASN A 80 10.415 -19.802 3.332 1.00 0.00 C ATOM 414 C ASN A 80 8.931 -20.153 3.207 1.00 0.00 C ATOM 415 O ASN A 80 8.289 -19.808 2.216 1.00 0.00 O ATOM 416 CB ASN A 80 10.522 -18.443 4.028 1.00 0.00 C ATOM 417 CG ASN A 80 11.878 -18.287 4.719 1.00 0.00 C ATOM 418 OD1 ASN A 80 12.172 -18.922 5.718 1.00 0.00 O ATOM 419 ND2 ASN A 80 12.686 -17.407 4.132 1.00 0.00 N ATOM 0 H ASN A 80 11.042 -18.835 1.582 1.00 0.00 H new ATOM 0 HA ASN A 80 10.948 -20.550 3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 80 10.388 -17.645 3.298 1.00 0.00 H new ATOM 0 HB3 ASN A 80 9.722 -18.342 4.762 1.00 0.00 H new ATOM 0 HD21 ASN A 80 13.614 -17.231 4.517 1.00 0.00 H new ATOM 0 HD22 ASN A 80 12.377 -16.909 3.297 1.00 0.00 H new ATOM 426 N PRO A 81 8.415 -20.852 4.253 1.00 0.00 N ATOM 427 CA PRO A 81 7.019 -21.253 4.270 1.00 0.00 C ATOM 428 C PRO A 81 6.109 -20.061 4.574 1.00 0.00 C ATOM 429 O PRO A 81 6.038 -19.605 5.714 1.00 0.00 O ATOM 430 CB PRO A 81 6.936 -22.347 5.322 1.00 0.00 C ATOM 431 CG PRO A 81 8.183 -22.196 6.179 1.00 0.00 C ATOM 432 CD PRO A 81 9.145 -21.278 5.444 1.00 0.00 C ATOM 0 HA PRO A 81 6.676 -21.622 3.303 1.00 0.00 H new ATOM 0 HB2 PRO A 81 6.033 -22.242 5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 81 6.898 -23.333 4.858 1.00 0.00 H new ATOM 0 HG2 PRO A 81 7.928 -21.780 7.154 1.00 0.00 H new ATOM 0 HG3 PRO A 81 8.644 -23.168 6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 81 9.428 -20.425 6.061 1.00 0.00 H new ATOM 0 HD3 PRO A 81 10.065 -21.799 5.179 1.00 0.00 H new ATOM 440 N LEU A 82 5.437 -19.590 3.534 1.00 0.00 N ATOM 441 CA LEU A 82 4.536 -18.459 3.675 1.00 0.00 C ATOM 442 C LEU A 82 3.774 -18.582 4.997 1.00 0.00 C ATOM 443 O LEU A 82 2.799 -19.327 5.088 1.00 0.00 O ATOM 444 CB LEU A 82 3.627 -18.342 2.450 1.00 0.00 C ATOM 445 CG LEU A 82 3.783 -17.068 1.618 1.00 0.00 C ATOM 446 CD1 LEU A 82 3.992 -15.848 2.518 1.00 0.00 C ATOM 447 CD2 LEU A 82 4.905 -17.220 0.589 1.00 0.00 C ATOM 0 H LEU A 82 5.498 -19.971 2.590 1.00 0.00 H new ATOM 0 HA LEU A 82 5.098 -17.526 3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 82 3.811 -19.200 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.591 -18.410 2.783 1.00 0.00 H new ATOM 0 HG LEU A 82 2.858 -16.905 1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 82 4.100 -14.955 1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.132 -15.731 3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 82 4.893 -15.987 3.116 1.00 0.00 H new ATOM 0 HD21 LEU A 82 4.995 -16.301 0.011 1.00 0.00 H new ATOM 0 HD22 LEU A 82 5.845 -17.419 1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 82 4.675 -18.049 -0.081 1.00 0.00 H new ATOM 459 N PRO A 83 4.260 -17.821 6.013 1.00 0.00 N ATOM 460 CA PRO A 83 3.635 -17.837 7.325 1.00 0.00 C ATOM 461 C PRO A 83 2.322 -17.052 7.318 1.00 0.00 C ATOM 462 O PRO A 83 2.325 -15.834 7.145 1.00 0.00 O ATOM 463 CB PRO A 83 4.675 -17.247 8.263 1.00 0.00 C ATOM 464 CG PRO A 83 5.657 -16.497 7.378 1.00 0.00 C ATOM 465 CD PRO A 83 5.412 -16.927 5.941 1.00 0.00 C ATOM 0 HA PRO A 83 3.353 -18.840 7.644 1.00 0.00 H new ATOM 0 HB2 PRO A 83 4.212 -16.577 8.988 1.00 0.00 H new ATOM 0 HB3 PRO A 83 5.179 -18.030 8.829 1.00 0.00 H new ATOM 0 HG2 PRO A 83 5.520 -15.421 7.483 1.00 0.00 H new ATOM 0 HG3 PRO A 83 6.683 -16.718 7.673 1.00 0.00 H new ATOM 0 HD2 PRO A 83 5.208 -16.069 5.300 1.00 0.00 H new ATOM 0 HD3 PRO A 83 6.282 -17.435 5.526 1.00 0.00 H new ATOM 473 N PRO A 84 1.204 -17.800 7.512 1.00 0.00 N ATOM 474 CA PRO A 84 -0.113 -17.187 7.530 1.00 0.00 C ATOM 475 C PRO A 84 -0.349 -16.431 8.839 1.00 0.00 C ATOM 476 O PRO A 84 -0.125 -15.224 8.912 1.00 0.00 O ATOM 477 CB PRO A 84 -1.086 -18.337 7.324 1.00 0.00 C ATOM 478 CG PRO A 84 -0.313 -19.601 7.664 1.00 0.00 C ATOM 479 CD PRO A 84 1.163 -19.245 7.720 1.00 0.00 C ATOM 0 HA PRO A 84 -0.237 -16.434 6.751 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -1.960 -18.229 7.966 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -1.447 -18.364 6.296 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -0.644 -20.005 8.620 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -0.492 -20.371 6.913 1.00 0.00 H new ATOM 0 HD2 PRO A 84 1.600 -19.519 8.680 1.00 0.00 H new ATOM 0 HD3 PRO A 84 1.727 -19.772 6.950 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 3.508 -13.475 -2.316 1.00 0.00 ZN