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= -0.125 USER MOD Single : A 68 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.177) 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= -2.92! K(o=-2.9!,f=-1.5) 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 1.686 -2.363 -1.277 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 2.495 -1.409 -3.199 1.00 0.00 N ATOM 16 CA PRO A 55 2.516 -2.652 -3.951 1.00 0.00 C ATOM 17 C PRO A 55 3.685 -3.537 -3.514 1.00 0.00 C ATOM 18 O PRO A 55 4.332 -3.264 -2.504 1.00 0.00 O ATOM 19 CB PRO A 55 2.605 -2.228 -5.408 1.00 0.00 C ATOM 20 CG PRO A 55 3.097 -0.790 -5.395 1.00 0.00 C ATOM 21 CD PRO A 55 2.961 -0.264 -3.975 1.00 0.00 C ATOM 0 HA PRO A 55 1.629 -3.262 -3.781 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.291 -2.870 -5.960 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.634 -2.304 -5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.135 -0.739 -5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.514 -0.181 -6.085 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.913 0.109 -3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.253 0.563 -3.925 1.00 0.00 H new ATOM 29 N GLY A 56 3.919 -4.581 -4.296 1.00 0.00 N ATOM 30 CA GLY A 56 4.998 -5.509 -4.003 1.00 0.00 C ATOM 31 C GLY A 56 5.948 -5.640 -5.195 1.00 0.00 C ATOM 32 O GLY A 56 6.179 -6.741 -5.691 1.00 0.00 O ATOM 0 H GLY A 56 3.380 -4.805 -5.132 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.551 -5.165 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.584 -6.486 -3.754 1.00 0.00 H new ATOM 36 N LEU A 57 6.474 -4.500 -5.619 1.00 0.00 N ATOM 37 CA LEU A 57 7.394 -4.474 -6.744 1.00 0.00 C ATOM 38 C LEU A 57 8.710 -5.140 -6.337 1.00 0.00 C ATOM 39 O LEU A 57 9.482 -4.576 -5.562 1.00 0.00 O ATOM 40 CB LEU A 57 7.563 -3.045 -7.264 1.00 0.00 C ATOM 41 CG LEU A 57 8.197 -2.906 -8.650 1.00 0.00 C ATOM 42 CD1 LEU A 57 7.832 -4.095 -9.541 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.821 -1.570 -9.293 1.00 0.00 C ATOM 0 H LEU A 57 6.281 -3.588 -5.204 1.00 0.00 H new ATOM 0 HA LEU A 57 6.991 -5.047 -7.579 1.00 0.00 H new ATOM 0 HB2 LEU A 57 6.583 -2.569 -7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 57 8.172 -2.489 -6.551 1.00 0.00 H new ATOM 0 HG LEU A 57 9.281 -2.913 -8.533 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.295 -3.972 -10.520 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.191 -5.017 -9.083 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.749 -4.145 -9.655 1.00 0.00 H new ATOM 0 HD21 LEU A 57 8.284 -1.497 -10.277 1.00 0.00 H new ATOM 0 HD22 LEU A 57 6.738 -1.508 -9.397 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.173 -0.752 -8.664 1.00 0.00 H new ATOM 55 N CYS A 58 8.925 -6.330 -6.877 1.00 0.00 N ATOM 56 CA CYS A 58 10.134 -7.079 -6.579 1.00 0.00 C ATOM 57 C CYS A 58 11.335 -6.154 -6.785 1.00 0.00 C ATOM 58 O CYS A 58 11.699 -5.846 -7.919 1.00 0.00 O ATOM 59 CB CYS A 58 10.238 -8.347 -7.430 1.00 0.00 C ATOM 60 SG CYS A 58 11.702 -9.322 -6.924 1.00 0.00 S ATOM 0 H CYS A 58 8.283 -6.794 -7.519 1.00 0.00 H new ATOM 0 HA CYS A 58 10.110 -7.416 -5.543 1.00 0.00 H new ATOM 0 HB2 CYS A 58 9.335 -8.946 -7.316 1.00 0.00 H new ATOM 0 HB3 CYS A 58 10.314 -8.082 -8.485 1.00 0.00 H new ATOM 65 N PRO A 59 11.933 -5.726 -5.641 1.00 0.00 N ATOM 66 CA PRO A 59 13.086 -4.842 -5.685 1.00 0.00 C ATOM 67 C PRO A 59 14.346 -5.604 -6.099 1.00 0.00 C ATOM 68 O PRO A 59 15.430 -5.027 -6.169 1.00 0.00 O ATOM 69 CB PRO A 59 13.181 -4.250 -4.288 1.00 0.00 C ATOM 70 CG PRO A 59 12.370 -5.170 -3.389 1.00 0.00 C ATOM 71 CD PRO A 59 11.529 -6.070 -4.281 1.00 0.00 C ATOM 0 HA PRO A 59 12.984 -4.054 -6.431 1.00 0.00 H new ATOM 0 HB2 PRO A 59 14.218 -4.195 -3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 59 12.785 -3.235 -4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 59 13.029 -5.766 -2.758 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.732 -4.588 -2.723 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.713 -7.123 -4.068 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.464 -5.895 -4.128 1.00 0.00 H new ATOM 79 N ARG A 60 14.162 -6.889 -6.362 1.00 0.00 N ATOM 80 CA ARG A 60 15.270 -7.737 -6.768 1.00 0.00 C ATOM 81 C ARG A 60 15.402 -7.746 -8.292 1.00 0.00 C ATOM 82 O ARG A 60 16.374 -7.226 -8.838 1.00 0.00 O ATOM 83 CB ARG A 60 15.077 -9.171 -6.271 1.00 0.00 C ATOM 84 CG ARG A 60 16.111 -9.523 -5.199 1.00 0.00 C ATOM 85 CD ARG A 60 15.903 -8.682 -3.938 1.00 0.00 C ATOM 86 NE ARG A 60 17.067 -7.793 -3.725 1.00 0.00 N ATOM 87 CZ ARG A 60 17.406 -7.271 -2.539 1.00 0.00 C ATOM 88 NH1 ARG A 60 16.673 -7.545 -1.452 1.00 0.00 N ATOM 89 NH2 ARG A 60 18.479 -6.474 -2.440 1.00 0.00 N ATOM 0 H ARG A 60 13.261 -7.364 -6.302 1.00 0.00 H new ATOM 0 HA ARG A 60 16.178 -7.330 -6.324 1.00 0.00 H new ATOM 0 HB2 ARG A 60 14.072 -9.287 -5.864 1.00 0.00 H new ATOM 0 HB3 ARG A 60 15.164 -9.865 -7.107 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.036 -10.582 -4.951 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.115 -9.357 -5.589 1.00 0.00 H new ATOM 0 HD2 ARG A 60 14.994 -8.088 -4.033 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.770 -9.333 -3.074 1.00 0.00 H new ATOM 0 HE ARG A 60 17.647 -7.564 -4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.856 -8.151 -1.527 1.00 0.00 H new ATOM 0 HH12 ARG A 60 16.932 -7.147 -0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 60 19.037 -6.265 -3.268 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.737 -6.076 -1.537 1.00 0.00 H new ATOM 103 N CYS A 61 14.410 -8.343 -8.936 1.00 0.00 N ATOM 104 CA CYS A 61 14.402 -8.427 -10.387 1.00 0.00 C ATOM 105 C CYS A 61 13.882 -7.099 -10.942 1.00 0.00 C ATOM 106 O CYS A 61 14.350 -6.629 -11.977 1.00 0.00 O ATOM 107 CB CYS A 61 13.576 -9.616 -10.881 1.00 0.00 C ATOM 108 SG CYS A 61 11.838 -9.438 -10.336 1.00 0.00 S ATOM 0 H CYS A 61 13.606 -8.773 -8.480 1.00 0.00 H new ATOM 0 HA CYS A 61 15.415 -8.599 -10.750 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.621 -9.674 -11.969 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.994 -10.546 -10.495 1.00 0.00 H new ATOM 113 N LYS A 62 12.920 -6.533 -10.228 1.00 0.00 N ATOM 114 CA LYS A 62 12.330 -5.269 -10.637 1.00 0.00 C ATOM 115 C LYS A 62 11.713 -5.425 -12.028 1.00 0.00 C ATOM 116 O LYS A 62 11.761 -4.502 -12.839 1.00 0.00 O ATOM 117 CB LYS A 62 13.361 -4.142 -10.544 1.00 0.00 C ATOM 118 CG LYS A 62 12.703 -2.832 -10.107 1.00 0.00 C ATOM 119 CD LYS A 62 12.535 -1.881 -11.293 1.00 0.00 C ATOM 120 CE LYS A 62 12.654 -0.422 -10.847 1.00 0.00 C ATOM 121 NZ LYS A 62 11.823 0.452 -11.705 1.00 0.00 N ATOM 0 H LYS A 62 12.534 -6.926 -9.369 1.00 0.00 H new ATOM 0 HA LYS A 62 11.523 -4.989 -9.960 1.00 0.00 H new ATOM 0 HB2 LYS A 62 14.141 -4.416 -9.834 1.00 0.00 H new ATOM 0 HB3 LYS A 62 13.844 -4.005 -11.511 1.00 0.00 H new ATOM 0 HG2 LYS A 62 11.730 -3.040 -9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 62 13.310 -2.355 -9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 62 13.292 -2.097 -12.047 1.00 0.00 H new ATOM 0 HD3 LYS A 62 11.564 -2.044 -11.760 1.00 0.00 H new ATOM 0 HE2 LYS A 62 12.339 -0.327 -9.808 1.00 0.00 H new ATOM 0 HE3 LYS A 62 13.696 -0.105 -10.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 11.915 1.438 -11.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 12.141 0.374 -12.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.827 0.159 -11.638 1.00 0.00 H new ATOM 135 N LYS A 63 11.148 -6.601 -12.262 1.00 0.00 N ATOM 136 CA LYS A 63 10.523 -6.889 -13.541 1.00 0.00 C ATOM 137 C LYS A 63 9.090 -7.370 -13.306 1.00 0.00 C ATOM 138 O LYS A 63 8.452 -7.901 -14.215 1.00 0.00 O ATOM 139 CB LYS A 63 11.377 -7.871 -14.345 1.00 0.00 C ATOM 140 CG LYS A 63 12.719 -7.244 -14.729 1.00 0.00 C ATOM 141 CD LYS A 63 13.811 -8.310 -14.839 1.00 0.00 C ATOM 142 CE LYS A 63 13.612 -9.172 -16.087 1.00 0.00 C ATOM 143 NZ LYS A 63 14.561 -10.307 -16.090 1.00 0.00 N ATOM 0 H LYS A 63 11.110 -7.365 -11.587 1.00 0.00 H new ATOM 0 HA LYS A 63 10.461 -5.985 -14.147 1.00 0.00 H new ATOM 0 HB2 LYS A 63 11.548 -8.774 -13.759 1.00 0.00 H new ATOM 0 HB3 LYS A 63 10.841 -8.172 -15.245 1.00 0.00 H new ATOM 0 HG2 LYS A 63 12.621 -6.720 -15.680 1.00 0.00 H new ATOM 0 HG3 LYS A 63 13.004 -6.502 -13.983 1.00 0.00 H new ATOM 0 HD2 LYS A 63 14.789 -7.831 -14.876 1.00 0.00 H new ATOM 0 HD3 LYS A 63 13.798 -8.942 -13.951 1.00 0.00 H new ATOM 0 HE2 LYS A 63 12.589 -9.546 -16.118 1.00 0.00 H new ATOM 0 HE3 LYS A 63 13.758 -8.566 -16.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 14.412 -10.882 -16.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 15.536 -9.945 -16.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 14.403 -10.894 -15.246 1.00 0.00 H new ATOM 157 N GLY A 64 8.624 -7.168 -12.082 1.00 0.00 N ATOM 158 CA GLY A 64 7.278 -7.574 -11.716 1.00 0.00 C ATOM 159 C GLY A 64 7.041 -7.396 -10.215 1.00 0.00 C ATOM 160 O GLY A 64 7.975 -7.126 -9.463 1.00 0.00 O ATOM 0 H GLY A 64 9.155 -6.728 -11.331 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.552 -6.984 -12.275 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.121 -8.617 -11.991 1.00 0.00 H new ATOM 164 N TYR A 65 5.785 -7.555 -9.825 1.00 0.00 N ATOM 165 CA TYR A 65 5.412 -7.416 -8.427 1.00 0.00 C ATOM 166 C TYR A 65 5.255 -8.785 -7.762 1.00 0.00 C ATOM 167 O TYR A 65 4.354 -9.547 -8.109 1.00 0.00 O ATOM 168 CB TYR A 65 4.060 -6.700 -8.421 1.00 0.00 C ATOM 169 CG TYR A 65 4.139 -5.215 -8.779 1.00 0.00 C ATOM 170 CD1 TYR A 65 4.335 -4.276 -7.787 1.00 0.00 C ATOM 171 CD2 TYR A 65 4.015 -4.815 -10.094 1.00 0.00 C ATOM 172 CE1 TYR A 65 4.411 -2.878 -8.125 1.00 0.00 C ATOM 173 CE2 TYR A 65 4.090 -3.417 -10.431 1.00 0.00 C ATOM 174 CZ TYR A 65 4.284 -2.517 -9.430 1.00 0.00 C ATOM 175 OH TYR A 65 4.355 -1.197 -9.748 1.00 0.00 O ATOM 0 H TYR A 65 5.013 -7.779 -10.452 1.00 0.00 H new ATOM 0 HA TYR A 65 6.178 -6.868 -7.878 1.00 0.00 H new ATOM 0 HB2 TYR A 65 3.394 -7.198 -9.126 1.00 0.00 H new ATOM 0 HB3 TYR A 65 3.612 -6.801 -7.433 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.431 -4.589 -6.758 1.00 0.00 H new ATOM 0 HD2 TYR A 65 3.862 -5.550 -10.870 1.00 0.00 H new ATOM 0 HE1 TYR A 65 4.565 -2.133 -7.359 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.994 -3.090 -11.456 1.00 0.00 H new ATOM 0 HH TYR A 65 4.249 -1.088 -10.716 1.00 0.00 H new ATOM 185 N HIS A 66 6.146 -9.055 -6.819 1.00 0.00 N ATOM 186 CA HIS A 66 6.117 -10.318 -6.103 1.00 0.00 C ATOM 187 C HIS A 66 7.168 -10.302 -4.991 1.00 0.00 C ATOM 188 O HIS A 66 8.027 -9.422 -4.957 1.00 0.00 O ATOM 189 CB HIS A 66 6.292 -11.493 -7.067 1.00 0.00 C ATOM 190 CG HIS A 66 7.557 -11.430 -7.889 1.00 0.00 C ATOM 191 ND1 HIS A 66 7.550 -11.333 -9.269 1.00 0.00 N ATOM 192 CD2 HIS A 66 8.868 -11.451 -7.511 1.00 0.00 C ATOM 193 CE1 HIS A 66 8.805 -11.298 -9.693 1.00 0.00 C ATOM 194 NE2 HIS A 66 9.620 -11.372 -8.601 1.00 0.00 N ATOM 0 H HIS A 66 6.892 -8.420 -6.535 1.00 0.00 H new ATOM 0 HA HIS A 66 5.143 -10.451 -5.633 1.00 0.00 H new ATOM 0 HB2 HIS A 66 6.288 -12.422 -6.496 1.00 0.00 H new ATOM 0 HB3 HIS A 66 5.435 -11.528 -7.740 1.00 0.00 H new ATOM 0 HD1 HIS A 66 6.720 -11.295 -9.860 1.00 0.00 H new ATOM 0 HD2 HIS A 66 9.232 -11.520 -6.496 1.00 0.00 H new ATOM 0 HE1 HIS A 66 9.126 -11.224 -10.721 1.00 0.00 H new ATOM 202 N TRP A 67 7.066 -11.285 -4.109 1.00 0.00 N ATOM 203 CA TRP A 67 7.997 -11.395 -2.999 1.00 0.00 C ATOM 204 C TRP A 67 9.271 -12.067 -3.515 1.00 0.00 C ATOM 205 O TRP A 67 9.221 -12.869 -4.446 1.00 0.00 O ATOM 206 CB TRP A 67 7.363 -12.140 -1.823 1.00 0.00 C ATOM 207 CG TRP A 67 6.344 -11.312 -1.038 1.00 0.00 C ATOM 208 CD1 TRP A 67 5.055 -11.094 -1.332 1.00 0.00 C ATOM 209 CD2 TRP A 67 6.584 -10.595 0.192 1.00 0.00 C ATOM 210 NE1 TRP A 67 4.449 -10.292 -0.386 1.00 0.00 N ATOM 211 CE2 TRP A 67 5.409 -9.979 0.570 1.00 0.00 C ATOM 212 CE3 TRP A 67 7.756 -10.470 0.959 1.00 0.00 C ATOM 213 CZ2 TRP A 67 5.290 -9.197 1.725 1.00 0.00 C ATOM 214 CZ3 TRP A 67 7.621 -9.685 2.110 1.00 0.00 C ATOM 215 CH2 TRP A 67 6.445 -9.059 2.504 1.00 0.00 C ATOM 0 H TRP A 67 6.352 -12.013 -4.141 1.00 0.00 H new ATOM 0 HA TRP A 67 8.255 -10.409 -2.613 1.00 0.00 H new ATOM 0 HB2 TRP A 67 6.874 -13.039 -2.197 1.00 0.00 H new ATOM 0 HB3 TRP A 67 8.152 -12.465 -1.144 1.00 0.00 H new ATOM 0 HD1 TRP A 67 4.553 -11.495 -2.200 1.00 0.00 H new ATOM 0 HE1 TRP A 67 3.476 -9.985 -0.388 1.00 0.00 H new ATOM 0 HE3 TRP A 67 8.687 -10.942 0.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 4.358 -8.726 2.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 8.492 -9.557 2.736 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.422 -8.468 3.408 1.00 0.00 H new ATOM 226 N LYS A 68 10.383 -11.714 -2.888 1.00 0.00 N ATOM 227 CA LYS A 68 11.669 -12.273 -3.272 1.00 0.00 C ATOM 228 C LYS A 68 11.564 -13.799 -3.317 1.00 0.00 C ATOM 229 O LYS A 68 11.968 -14.424 -4.296 1.00 0.00 O ATOM 230 CB LYS A 68 12.774 -11.759 -2.348 1.00 0.00 C ATOM 231 CG LYS A 68 13.047 -10.274 -2.592 1.00 0.00 C ATOM 232 CD LYS A 68 13.203 -9.520 -1.270 1.00 0.00 C ATOM 233 CE LYS A 68 11.906 -8.800 -0.893 1.00 0.00 C ATOM 234 NZ LYS A 68 12.197 -7.440 -0.386 1.00 0.00 N ATOM 0 H LYS A 68 10.421 -11.048 -2.117 1.00 0.00 H new ATOM 0 HA LYS A 68 11.944 -11.943 -4.274 1.00 0.00 H new ATOM 0 HB2 LYS A 68 12.484 -11.913 -1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 68 13.686 -12.332 -2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 68 13.952 -10.160 -3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 68 12.229 -9.840 -3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 68 13.479 -10.218 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 68 14.014 -8.796 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 68 11.251 -8.738 -1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 68 11.373 -9.372 -0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 11.341 -6.853 -0.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 12.499 -7.497 0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 12.956 -7.013 -0.954 1.00 0.00 H new ATOM 248 N SER A 69 11.019 -14.354 -2.244 1.00 0.00 N ATOM 249 CA SER A 69 10.856 -15.795 -2.149 1.00 0.00 C ATOM 250 C SER A 69 9.886 -16.284 -3.226 1.00 0.00 C ATOM 251 O SER A 69 9.969 -17.430 -3.666 1.00 0.00 O ATOM 252 CB SER A 69 10.357 -16.202 -0.761 1.00 0.00 C ATOM 253 OG SER A 69 10.411 -17.612 -0.567 1.00 0.00 O ATOM 0 H SER A 69 10.685 -13.832 -1.434 1.00 0.00 H new ATOM 0 HA SER A 69 11.829 -16.261 -2.307 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.960 -15.708 0.000 1.00 0.00 H new ATOM 0 HB3 SER A 69 9.332 -15.857 -0.629 1.00 0.00 H new ATOM 0 HG SER A 69 10.086 -17.831 0.331 1.00 0.00 H new ATOM 259 N GLU A 70 8.990 -15.391 -3.621 1.00 0.00 N ATOM 260 CA GLU A 70 8.006 -15.718 -4.638 1.00 0.00 C ATOM 261 C GLU A 70 8.560 -15.410 -6.031 1.00 0.00 C ATOM 262 O GLU A 70 7.960 -15.783 -7.038 1.00 0.00 O ATOM 263 CB GLU A 70 6.694 -14.971 -4.392 1.00 0.00 C ATOM 264 CG GLU A 70 5.870 -15.654 -3.299 1.00 0.00 C ATOM 265 CD GLU A 70 4.516 -16.116 -3.840 1.00 0.00 C ATOM 266 OE1 GLU A 70 4.461 -17.266 -4.326 1.00 0.00 O ATOM 267 OE2 GLU A 70 3.566 -15.308 -3.755 1.00 0.00 O ATOM 0 H GLU A 70 8.925 -14.441 -3.255 1.00 0.00 H new ATOM 0 HA GLU A 70 7.794 -16.786 -4.581 1.00 0.00 H new ATOM 0 HB2 GLU A 70 6.906 -13.942 -4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 70 6.116 -14.930 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 70 6.419 -16.509 -2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 70 5.718 -14.964 -2.469 1.00 0.00 H new ATOM 274 N CYS A 71 9.698 -14.732 -6.043 1.00 0.00 N ATOM 275 CA CYS A 71 10.340 -14.369 -7.295 1.00 0.00 C ATOM 276 C CYS A 71 10.456 -15.628 -8.158 1.00 0.00 C ATOM 277 O CYS A 71 11.079 -16.607 -7.752 1.00 0.00 O ATOM 278 CB CYS A 71 11.700 -13.709 -7.064 1.00 0.00 C ATOM 279 SG CYS A 71 12.430 -13.201 -8.663 1.00 0.00 S ATOM 0 H CYS A 71 10.192 -14.424 -5.205 1.00 0.00 H new ATOM 0 HA CYS A 71 9.734 -13.627 -7.815 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.586 -12.841 -6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 71 12.368 -14.403 -6.554 1.00 0.00 H new ATOM 284 N LYS A 72 9.845 -15.560 -9.332 1.00 0.00 N ATOM 285 CA LYS A 72 9.872 -16.682 -10.255 1.00 0.00 C ATOM 286 C LYS A 72 10.669 -16.292 -11.502 1.00 0.00 C ATOM 287 O LYS A 72 10.674 -17.021 -12.493 1.00 0.00 O ATOM 288 CB LYS A 72 8.451 -17.161 -10.558 1.00 0.00 C ATOM 289 CG LYS A 72 8.400 -18.685 -10.680 1.00 0.00 C ATOM 290 CD LYS A 72 7.013 -19.154 -11.121 1.00 0.00 C ATOM 291 CE LYS A 72 6.165 -19.569 -9.916 1.00 0.00 C ATOM 292 NZ LYS A 72 4.841 -20.060 -10.358 1.00 0.00 N ATOM 0 H LYS A 72 9.329 -14.746 -9.665 1.00 0.00 H new ATOM 0 HA LYS A 72 10.381 -17.534 -9.804 1.00 0.00 H new ATOM 0 HB2 LYS A 72 7.777 -16.833 -9.767 1.00 0.00 H new ATOM 0 HB3 LYS A 72 8.100 -16.707 -11.485 1.00 0.00 H new ATOM 0 HG2 LYS A 72 9.147 -19.021 -11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 72 8.653 -19.139 -9.722 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.511 -18.354 -11.665 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.111 -19.995 -11.808 1.00 0.00 H new ATOM 0 HE2 LYS A 72 6.679 -20.348 -9.353 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.039 -18.721 -9.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.279 -20.337 -9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.346 -19.306 -10.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.966 -20.883 -10.982 1.00 0.00 H new ATOM 306 N SER A 73 11.322 -15.143 -11.412 1.00 0.00 N ATOM 307 CA SER A 73 12.120 -14.647 -12.520 1.00 0.00 C ATOM 308 C SER A 73 13.368 -15.514 -12.696 1.00 0.00 C ATOM 309 O SER A 73 13.781 -16.210 -11.769 1.00 0.00 O ATOM 310 CB SER A 73 12.516 -13.185 -12.303 1.00 0.00 C ATOM 311 OG SER A 73 11.597 -12.286 -12.918 1.00 0.00 O ATOM 0 H SER A 73 11.315 -14.541 -10.589 1.00 0.00 H new ATOM 0 HA SER A 73 11.517 -14.701 -13.426 1.00 0.00 H new ATOM 0 HB2 SER A 73 12.566 -12.978 -11.234 1.00 0.00 H new ATOM 0 HB3 SER A 73 13.514 -13.016 -12.707 1.00 0.00 H new ATOM 0 HG SER A 73 11.884 -11.363 -12.755 1.00 0.00 H new ATOM 317 N LYS A 74 13.935 -15.445 -13.892 1.00 0.00 N ATOM 318 CA LYS A 74 15.127 -16.216 -14.200 1.00 0.00 C ATOM 319 C LYS A 74 16.362 -15.454 -13.713 1.00 0.00 C ATOM 320 O LYS A 74 17.327 -16.061 -13.251 1.00 0.00 O ATOM 321 CB LYS A 74 15.169 -16.566 -15.689 1.00 0.00 C ATOM 322 CG LYS A 74 14.501 -17.917 -15.954 1.00 0.00 C ATOM 323 CD LYS A 74 14.949 -18.496 -17.298 1.00 0.00 C ATOM 324 CE LYS A 74 16.141 -19.437 -17.119 1.00 0.00 C ATOM 325 NZ LYS A 74 17.240 -19.061 -18.037 1.00 0.00 N ATOM 0 H LYS A 74 13.591 -14.867 -14.659 1.00 0.00 H new ATOM 0 HA LYS A 74 15.111 -17.169 -13.672 1.00 0.00 H new ATOM 0 HB2 LYS A 74 14.665 -15.788 -16.263 1.00 0.00 H new ATOM 0 HB3 LYS A 74 16.204 -16.595 -16.030 1.00 0.00 H new ATOM 0 HG2 LYS A 74 14.750 -18.613 -15.153 1.00 0.00 H new ATOM 0 HG3 LYS A 74 13.417 -17.798 -15.948 1.00 0.00 H new ATOM 0 HD2 LYS A 74 14.122 -19.035 -17.760 1.00 0.00 H new ATOM 0 HD3 LYS A 74 15.219 -17.686 -17.975 1.00 0.00 H new ATOM 0 HE2 LYS A 74 16.491 -19.398 -16.088 1.00 0.00 H new ATOM 0 HE3 LYS A 74 15.833 -20.465 -17.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 18.042 -19.710 -17.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 16.907 -19.121 -19.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 17.545 -18.088 -17.834 1.00 0.00 H new ATOM 339 N PHE A 75 16.290 -14.137 -13.833 1.00 0.00 N ATOM 340 CA PHE A 75 17.390 -13.286 -13.411 1.00 0.00 C ATOM 341 C PHE A 75 16.872 -11.968 -12.832 1.00 0.00 C ATOM 342 O PHE A 75 15.747 -11.560 -13.116 1.00 0.00 O ATOM 343 CB PHE A 75 18.229 -12.989 -14.655 1.00 0.00 C ATOM 344 CG PHE A 75 19.254 -14.074 -14.989 1.00 0.00 C ATOM 345 CD1 PHE A 75 20.478 -14.060 -14.395 1.00 0.00 C ATOM 346 CD2 PHE A 75 18.942 -15.054 -15.879 1.00 0.00 C ATOM 347 CE1 PHE A 75 21.429 -15.067 -14.704 1.00 0.00 C ATOM 348 CE2 PHE A 75 19.893 -16.062 -16.188 1.00 0.00 C ATOM 349 CZ PHE A 75 21.117 -16.047 -15.594 1.00 0.00 C ATOM 0 H PHE A 75 15.487 -13.638 -14.216 1.00 0.00 H new ATOM 0 HA PHE A 75 17.973 -13.787 -12.638 1.00 0.00 H new ATOM 0 HB2 PHE A 75 17.562 -12.859 -15.507 1.00 0.00 H new ATOM 0 HB3 PHE A 75 18.751 -12.043 -14.511 1.00 0.00 H new ATOM 0 HD1 PHE A 75 20.726 -13.282 -13.688 1.00 0.00 H new ATOM 0 HD2 PHE A 75 17.971 -15.065 -16.351 1.00 0.00 H new ATOM 0 HE1 PHE A 75 22.401 -15.055 -14.232 1.00 0.00 H new ATOM 0 HE2 PHE A 75 19.645 -16.840 -16.894 1.00 0.00 H new ATOM 0 HZ PHE A 75 21.841 -16.813 -15.829 1.00 0.00 H new ATOM 359 N ASP A 76 17.718 -11.338 -12.031 1.00 0.00 N ATOM 360 CA ASP A 76 17.361 -10.074 -11.410 1.00 0.00 C ATOM 361 C ASP A 76 18.523 -9.090 -11.559 1.00 0.00 C ATOM 362 O ASP A 76 19.531 -9.406 -12.188 1.00 0.00 O ATOM 363 CB ASP A 76 17.082 -10.253 -9.916 1.00 0.00 C ATOM 364 CG ASP A 76 18.214 -10.906 -9.121 1.00 0.00 C ATOM 365 OD1 ASP A 76 18.625 -12.016 -9.524 1.00 0.00 O ATOM 366 OD2 ASP A 76 18.644 -10.281 -8.128 1.00 0.00 O ATOM 0 H ASP A 76 18.650 -11.679 -11.797 1.00 0.00 H new ATOM 0 HA ASP A 76 16.464 -9.699 -11.902 1.00 0.00 H new ATOM 0 HB2 ASP A 76 16.870 -9.276 -9.482 1.00 0.00 H new ATOM 0 HB3 ASP A 76 16.182 -10.856 -9.800 1.00 0.00 H new ATOM 371 N LYS A 77 18.343 -7.917 -10.970 1.00 0.00 N ATOM 372 CA LYS A 77 19.364 -6.885 -11.029 1.00 0.00 C ATOM 373 C LYS A 77 20.746 -7.537 -10.964 1.00 0.00 C ATOM 374 O LYS A 77 20.903 -8.612 -10.386 1.00 0.00 O ATOM 375 CB LYS A 77 19.128 -5.834 -9.942 1.00 0.00 C ATOM 376 CG LYS A 77 17.986 -4.892 -10.329 1.00 0.00 C ATOM 377 CD LYS A 77 18.477 -3.446 -10.426 1.00 0.00 C ATOM 378 CE LYS A 77 19.400 -3.260 -11.633 1.00 0.00 C ATOM 379 NZ LYS A 77 18.608 -2.993 -12.854 1.00 0.00 N ATOM 0 H LYS A 77 17.505 -7.658 -10.449 1.00 0.00 H new ATOM 0 HA LYS A 77 19.308 -6.348 -11.976 1.00 0.00 H new ATOM 0 HB2 LYS A 77 18.893 -6.327 -8.999 1.00 0.00 H new ATOM 0 HB3 LYS A 77 20.040 -5.259 -9.783 1.00 0.00 H new ATOM 0 HG2 LYS A 77 17.563 -5.201 -11.285 1.00 0.00 H new ATOM 0 HG3 LYS A 77 17.188 -4.960 -9.590 1.00 0.00 H new ATOM 0 HD2 LYS A 77 17.623 -2.773 -10.509 1.00 0.00 H new ATOM 0 HD3 LYS A 77 19.008 -3.176 -9.513 1.00 0.00 H new ATOM 0 HE2 LYS A 77 20.086 -2.433 -11.450 1.00 0.00 H new ATOM 0 HE3 LYS A 77 20.008 -4.154 -11.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 19.249 -2.869 -13.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 17.971 -3.794 -13.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 18.047 -2.127 -12.721 1.00 0.00 H new ATOM 393 N ASP A 78 21.714 -6.860 -11.564 1.00 0.00 N ATOM 394 CA ASP A 78 23.078 -7.360 -11.582 1.00 0.00 C ATOM 395 C ASP A 78 23.114 -8.707 -12.307 1.00 0.00 C ATOM 396 O ASP A 78 24.112 -9.422 -12.246 1.00 0.00 O ATOM 397 CB ASP A 78 23.604 -7.574 -10.161 1.00 0.00 C ATOM 398 CG ASP A 78 24.844 -8.465 -10.058 1.00 0.00 C ATOM 399 OD1 ASP A 78 25.956 -7.900 -10.137 1.00 0.00 O ATOM 400 OD2 ASP A 78 24.651 -9.690 -9.903 1.00 0.00 O ATOM 0 H ASP A 78 21.580 -5.969 -12.042 1.00 0.00 H new ATOM 0 HA ASP A 78 23.700 -6.624 -12.091 1.00 0.00 H new ATOM 0 HB2 ASP A 78 23.836 -6.602 -9.725 1.00 0.00 H new ATOM 0 HB3 ASP A 78 22.809 -8.012 -9.558 1.00 0.00 H new ATOM 405 N GLY A 79 22.012 -9.012 -12.976 1.00 0.00 N ATOM 406 CA GLY A 79 21.904 -10.260 -13.712 1.00 0.00 C ATOM 407 C GLY A 79 22.093 -11.462 -12.784 1.00 0.00 C ATOM 408 O GLY A 79 22.704 -12.458 -13.168 1.00 0.00 O ATOM 0 H GLY A 79 21.186 -8.416 -13.024 1.00 0.00 H new ATOM 0 HA2 GLY A 79 20.928 -10.318 -14.195 1.00 0.00 H new ATOM 0 HA3 GLY A 79 22.653 -10.286 -14.503 1.00 0.00 H new ATOM 412 N ASN A 80 21.557 -11.329 -11.580 1.00 0.00 N ATOM 413 CA ASN A 80 21.658 -12.391 -10.594 1.00 0.00 C ATOM 414 C ASN A 80 20.645 -13.488 -10.926 1.00 0.00 C ATOM 415 O ASN A 80 19.535 -13.199 -11.371 1.00 0.00 O ATOM 416 CB ASN A 80 21.348 -11.871 -9.189 1.00 0.00 C ATOM 417 CG ASN A 80 22.604 -11.298 -8.527 1.00 0.00 C ATOM 418 OD1 ASN A 80 23.519 -12.012 -8.151 1.00 0.00 O ATOM 419 ND2 ASN A 80 22.595 -9.974 -8.406 1.00 0.00 N ATOM 0 H ASN A 80 21.051 -10.501 -11.265 1.00 0.00 H new ATOM 0 HA ASN A 80 22.677 -12.777 -10.619 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.578 -11.101 -9.244 1.00 0.00 H new ATOM 0 HB3 ASN A 80 20.947 -12.680 -8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 80 23.387 -9.496 -7.977 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.796 -9.437 -8.742 1.00 0.00 H new ATOM 426 N PRO A 81 21.073 -14.757 -10.690 1.00 0.00 N ATOM 427 CA PRO A 81 20.215 -15.899 -10.959 1.00 0.00 C ATOM 428 C PRO A 81 19.127 -16.031 -9.892 1.00 0.00 C ATOM 429 O PRO A 81 19.397 -15.872 -8.702 1.00 0.00 O ATOM 430 CB PRO A 81 21.153 -17.094 -11.003 1.00 0.00 C ATOM 431 CG PRO A 81 22.426 -16.651 -10.300 1.00 0.00 C ATOM 432 CD PRO A 81 22.380 -15.138 -10.163 1.00 0.00 C ATOM 0 HA PRO A 81 19.669 -15.803 -11.898 1.00 0.00 H new ATOM 0 HB2 PRO A 81 20.711 -17.956 -10.504 1.00 0.00 H new ATOM 0 HB3 PRO A 81 21.358 -17.392 -12.031 1.00 0.00 H new ATOM 0 HG2 PRO A 81 22.504 -17.121 -9.320 1.00 0.00 H new ATOM 0 HG3 PRO A 81 23.303 -16.956 -10.870 1.00 0.00 H new ATOM 0 HD2 PRO A 81 22.492 -14.831 -9.123 1.00 0.00 H new ATOM 0 HD3 PRO A 81 23.186 -14.665 -10.724 1.00 0.00 H new ATOM 440 N LEU A 82 17.920 -16.320 -10.355 1.00 0.00 N ATOM 441 CA LEU A 82 16.790 -16.475 -9.455 1.00 0.00 C ATOM 442 C LEU A 82 16.398 -17.953 -9.386 1.00 0.00 C ATOM 443 O LEU A 82 16.657 -18.712 -10.319 1.00 0.00 O ATOM 444 CB LEU A 82 15.643 -15.553 -9.872 1.00 0.00 C ATOM 445 CG LEU A 82 15.623 -14.170 -9.219 1.00 0.00 C ATOM 446 CD1 LEU A 82 16.939 -13.889 -8.489 1.00 0.00 C ATOM 447 CD2 LEU A 82 15.294 -13.083 -10.245 1.00 0.00 C ATOM 0 H LEU A 82 17.700 -16.451 -11.342 1.00 0.00 H new ATOM 0 HA LEU A 82 17.062 -16.169 -8.445 1.00 0.00 H new ATOM 0 HB2 LEU A 82 15.683 -15.422 -10.953 1.00 0.00 H new ATOM 0 HB3 LEU A 82 14.701 -16.053 -9.647 1.00 0.00 H new ATOM 0 HG LEU A 82 14.830 -14.157 -8.471 1.00 0.00 H new ATOM 0 HD11 LEU A 82 16.898 -12.899 -8.034 1.00 0.00 H new ATOM 0 HD12 LEU A 82 17.092 -14.639 -7.713 1.00 0.00 H new ATOM 0 HD13 LEU A 82 17.765 -13.928 -9.200 1.00 0.00 H new ATOM 0 HD21 LEU A 82 15.286 -12.110 -9.754 1.00 0.00 H new ATOM 0 HD22 LEU A 82 16.047 -13.086 -11.033 1.00 0.00 H new ATOM 0 HD23 LEU A 82 14.314 -13.278 -10.680 1.00 0.00 H new ATOM 459 N PRO A 83 15.762 -18.326 -8.243 1.00 0.00 N ATOM 460 CA PRO A 83 15.332 -19.698 -8.040 1.00 0.00 C ATOM 461 C PRO A 83 14.088 -20.012 -8.875 1.00 0.00 C ATOM 462 O PRO A 83 13.380 -19.103 -9.305 1.00 0.00 O ATOM 463 CB PRO A 83 15.089 -19.818 -6.545 1.00 0.00 C ATOM 464 CG PRO A 83 14.943 -18.394 -6.031 1.00 0.00 C ATOM 465 CD PRO A 83 15.438 -17.454 -7.118 1.00 0.00 C ATOM 0 HA PRO A 83 16.076 -20.424 -8.368 1.00 0.00 H new ATOM 0 HB2 PRO A 83 14.191 -20.401 -6.341 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.918 -20.327 -6.054 1.00 0.00 H new ATOM 0 HG2 PRO A 83 13.902 -18.181 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.520 -18.257 -5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 83 14.674 -16.725 -7.389 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.312 -16.892 -6.788 1.00 0.00 H new ATOM 473 N PRO A 84 13.855 -21.335 -9.084 1.00 0.00 N ATOM 474 CA PRO A 84 12.709 -21.780 -9.859 1.00 0.00 C ATOM 475 C PRO A 84 11.416 -21.644 -9.054 1.00 0.00 C ATOM 476 O PRO A 84 10.639 -22.592 -8.955 1.00 0.00 O ATOM 477 CB PRO A 84 13.025 -23.218 -10.238 1.00 0.00 C ATOM 478 CG PRO A 84 14.111 -23.673 -9.277 1.00 0.00 C ATOM 479 CD PRO A 84 14.672 -22.439 -8.589 1.00 0.00 C ATOM 0 HA PRO A 84 12.543 -21.174 -10.750 1.00 0.00 H new ATOM 0 HB2 PRO A 84 12.139 -23.848 -10.153 1.00 0.00 H new ATOM 0 HB3 PRO A 84 13.365 -23.284 -11.271 1.00 0.00 H new ATOM 0 HG2 PRO A 84 13.704 -24.368 -8.542 1.00 0.00 H new ATOM 0 HG3 PRO A 84 14.899 -24.202 -9.814 1.00 0.00 H new ATOM 0 HD2 PRO A 84 14.605 -22.526 -7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 84 15.724 -22.293 -8.833 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 11.661 -11.031 -8.600 1.00 0.00 ZN