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+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0155) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.65! X(o=-1.7!,f=-1.6) 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 1.718 -2.369 -1.267 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 2.458 -1.402 -3.210 1.00 0.00 N ATOM 16 CA PRO A 55 2.475 -2.644 -3.964 1.00 0.00 C ATOM 17 C PRO A 55 3.667 -3.514 -3.562 1.00 0.00 C ATOM 18 O PRO A 55 4.520 -3.827 -4.391 1.00 0.00 O ATOM 19 CB PRO A 55 2.516 -2.218 -5.423 1.00 0.00 C ATOM 20 CG PRO A 55 2.988 -0.774 -5.422 1.00 0.00 C ATOM 21 CD PRO A 55 2.886 -0.250 -3.999 1.00 0.00 C ATOM 0 HA PRO A 55 1.602 -3.266 -3.769 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.195 -2.850 -5.996 1.00 0.00 H new ATOM 0 HB3 PRO A 55 1.532 -2.307 -5.884 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.015 -0.708 -5.780 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.377 -0.172 -6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.844 0.136 -3.649 1.00 0.00 H new ATOM 0 HD3 PRO A 55 2.168 0.567 -3.928 1.00 0.00 H new ATOM 29 N GLY A 56 3.689 -3.880 -2.288 1.00 0.00 N ATOM 30 CA GLY A 56 4.763 -4.708 -1.766 1.00 0.00 C ATOM 31 C GLY A 56 4.429 -5.218 -0.363 1.00 0.00 C ATOM 32 O GLY A 56 3.288 -5.111 0.085 1.00 0.00 O ATOM 0 H GLY A 56 2.980 -3.618 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.933 -5.553 -2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 56 5.689 -4.134 -1.737 1.00 0.00 H new ATOM 36 N LEU A 57 5.445 -5.761 0.292 1.00 0.00 N ATOM 37 CA LEU A 57 5.273 -6.288 1.636 1.00 0.00 C ATOM 38 C LEU A 57 4.660 -5.207 2.528 1.00 0.00 C ATOM 39 O LEU A 57 5.328 -4.236 2.881 1.00 0.00 O ATOM 40 CB LEU A 57 6.595 -6.846 2.165 1.00 0.00 C ATOM 41 CG LEU A 57 6.494 -7.775 3.377 1.00 0.00 C ATOM 42 CD1 LEU A 57 5.191 -8.576 3.346 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.722 -8.681 3.477 1.00 0.00 C ATOM 0 H LEU A 57 6.390 -5.847 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 57 4.579 -7.128 1.631 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.087 -7.388 1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 57 7.241 -6.008 2.427 1.00 0.00 H new ATOM 0 HG LEU A 57 6.473 -7.161 4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.144 -9.228 4.218 1.00 0.00 H new ATOM 0 HD12 LEU A 57 4.343 -7.892 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.157 -9.180 2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.625 -9.331 4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 57 7.800 -9.290 2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.618 -8.069 3.580 1.00 0.00 H new ATOM 55 N CYS A 58 3.396 -5.412 2.869 1.00 0.00 N ATOM 56 CA CYS A 58 2.686 -4.467 3.714 1.00 0.00 C ATOM 57 C CYS A 58 3.628 -4.023 4.835 1.00 0.00 C ATOM 58 O CYS A 58 3.825 -4.750 5.808 1.00 0.00 O ATOM 59 CB CYS A 58 1.387 -5.062 4.261 1.00 0.00 C ATOM 60 SG CYS A 58 0.503 -3.816 5.269 1.00 0.00 S ATOM 0 H CYS A 58 2.845 -6.219 2.575 1.00 0.00 H new ATOM 0 HA CYS A 58 2.390 -3.599 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.753 -5.392 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 58 1.607 -5.942 4.866 1.00 0.00 H new ATOM 65 N PRO A 59 4.199 -2.802 4.658 1.00 0.00 N ATOM 66 CA PRO A 59 5.114 -2.253 5.643 1.00 0.00 C ATOM 67 C PRO A 59 4.359 -1.759 6.878 1.00 0.00 C ATOM 68 O PRO A 59 4.963 -1.225 7.808 1.00 0.00 O ATOM 69 CB PRO A 59 5.856 -1.143 4.916 1.00 0.00 C ATOM 70 CG PRO A 59 5.009 -0.803 3.701 1.00 0.00 C ATOM 71 CD PRO A 59 3.988 -1.914 3.518 1.00 0.00 C ATOM 0 HA PRO A 59 5.813 -2.996 6.027 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.984 -0.272 5.559 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.853 -1.469 4.619 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.509 0.155 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.635 -0.710 2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.972 -1.520 3.506 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.138 -2.438 2.574 1.00 0.00 H new ATOM 79 N ARG A 60 3.049 -1.954 6.849 1.00 0.00 N ATOM 80 CA ARG A 60 2.204 -1.535 7.954 1.00 0.00 C ATOM 81 C ARG A 60 2.129 -2.637 9.013 1.00 0.00 C ATOM 82 O ARG A 60 2.600 -2.458 10.135 1.00 0.00 O ATOM 83 CB ARG A 60 0.791 -1.202 7.472 1.00 0.00 C ATOM 84 CG ARG A 60 0.512 0.298 7.584 1.00 0.00 C ATOM 85 CD ARG A 60 0.434 0.734 9.048 1.00 0.00 C ATOM 86 NE ARG A 60 1.444 1.782 9.319 1.00 0.00 N ATOM 87 CZ ARG A 60 1.800 2.182 10.547 1.00 0.00 C ATOM 88 NH1 ARG A 60 1.231 1.626 11.625 1.00 0.00 N ATOM 89 NH2 ARG A 60 2.726 3.140 10.697 1.00 0.00 N ATOM 0 H ARG A 60 2.552 -2.397 6.077 1.00 0.00 H new ATOM 0 HA ARG A 60 2.647 -0.639 8.389 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.672 -1.521 6.437 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.062 -1.756 8.063 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.298 0.857 7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.425 0.536 7.080 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.564 1.113 9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.603 -0.123 9.701 1.00 0.00 H new ATOM 0 HE ARG A 60 1.897 2.227 8.521 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.526 0.898 11.511 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.503 1.931 12.560 1.00 0.00 H new ATOM 0 HH21 ARG A 60 3.159 3.564 9.876 1.00 0.00 H new ATOM 0 HH22 ARG A 60 2.997 3.445 11.632 1.00 0.00 H new ATOM 103 N CYS A 61 1.533 -3.753 8.618 1.00 0.00 N ATOM 104 CA CYS A 61 1.390 -4.884 9.518 1.00 0.00 C ATOM 105 C CYS A 61 2.626 -5.774 9.371 1.00 0.00 C ATOM 106 O CYS A 61 3.115 -6.330 10.353 1.00 0.00 O ATOM 107 CB CYS A 61 0.096 -5.656 9.255 1.00 0.00 C ATOM 108 SG CYS A 61 0.199 -6.522 7.646 1.00 0.00 S ATOM 0 H CYS A 61 1.144 -3.898 7.686 1.00 0.00 H new ATOM 0 HA CYS A 61 1.320 -4.528 10.546 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.076 -6.376 10.055 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.752 -4.971 9.255 1.00 0.00 H new ATOM 113 N LYS A 62 3.095 -5.881 8.137 1.00 0.00 N ATOM 114 CA LYS A 62 4.264 -6.695 7.849 1.00 0.00 C ATOM 115 C LYS A 62 3.929 -8.167 8.094 1.00 0.00 C ATOM 116 O LYS A 62 4.687 -8.879 8.751 1.00 0.00 O ATOM 117 CB LYS A 62 5.472 -6.198 8.646 1.00 0.00 C ATOM 118 CG LYS A 62 6.705 -7.060 8.368 1.00 0.00 C ATOM 119 CD LYS A 62 7.902 -6.194 7.969 1.00 0.00 C ATOM 120 CE LYS A 62 9.220 -6.907 8.277 1.00 0.00 C ATOM 121 NZ LYS A 62 10.236 -6.581 7.251 1.00 0.00 N ATOM 0 H LYS A 62 2.687 -5.418 7.325 1.00 0.00 H new ATOM 0 HA LYS A 62 4.543 -6.602 6.799 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.683 -5.161 8.385 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.243 -6.218 9.711 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.953 -7.643 9.255 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.484 -7.770 7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.849 -5.962 6.905 1.00 0.00 H new ATOM 0 HD3 LYS A 62 7.864 -5.245 8.504 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.580 -6.609 9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 62 9.059 -7.985 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 11.125 -7.073 7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.896 -6.887 6.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.401 -5.554 7.240 1.00 0.00 H new ATOM 135 N LYS A 63 2.792 -8.580 7.553 1.00 0.00 N ATOM 136 CA LYS A 63 2.347 -9.955 7.705 1.00 0.00 C ATOM 137 C LYS A 63 1.786 -10.455 6.372 1.00 0.00 C ATOM 138 O LYS A 63 1.125 -11.492 6.323 1.00 0.00 O ATOM 139 CB LYS A 63 1.363 -10.074 8.870 1.00 0.00 C ATOM 140 CG LYS A 63 2.072 -10.553 10.139 1.00 0.00 C ATOM 141 CD LYS A 63 1.359 -10.040 11.392 1.00 0.00 C ATOM 142 CE LYS A 63 0.781 -11.198 12.207 1.00 0.00 C ATOM 143 NZ LYS A 63 1.693 -11.559 13.315 1.00 0.00 N ATOM 0 H LYS A 63 2.166 -7.987 7.009 1.00 0.00 H new ATOM 0 HA LYS A 63 3.187 -10.601 7.960 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.893 -9.108 9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.567 -10.771 8.609 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.102 -11.642 10.154 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.105 -10.205 10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.058 -9.472 12.006 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.559 -9.357 11.106 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.193 -10.918 12.607 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.624 -12.062 11.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.285 -12.347 13.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.614 -11.846 12.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.822 -10.738 13.940 1.00 0.00 H new ATOM 157 N GLY A 64 2.068 -9.694 5.325 1.00 0.00 N ATOM 158 CA GLY A 64 1.599 -10.047 3.996 1.00 0.00 C ATOM 159 C GLY A 64 1.795 -8.885 3.019 1.00 0.00 C ATOM 160 O GLY A 64 1.870 -7.729 3.431 1.00 0.00 O ATOM 0 H GLY A 64 2.615 -8.834 5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 64 2.138 -10.924 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 64 0.544 -10.317 4.039 1.00 0.00 H new ATOM 164 N TYR A 65 1.871 -9.234 1.743 1.00 0.00 N ATOM 165 CA TYR A 65 2.056 -8.234 0.704 1.00 0.00 C ATOM 166 C TYR A 65 0.715 -7.637 0.273 1.00 0.00 C ATOM 167 O TYR A 65 -0.204 -8.367 -0.096 1.00 0.00 O ATOM 168 CB TYR A 65 2.679 -8.971 -0.483 1.00 0.00 C ATOM 169 CG TYR A 65 4.136 -9.382 -0.266 1.00 0.00 C ATOM 170 CD1 TYR A 65 4.430 -10.561 0.388 1.00 0.00 C ATOM 171 CD2 TYR A 65 5.157 -8.574 -0.723 1.00 0.00 C ATOM 172 CE1 TYR A 65 5.802 -10.948 0.593 1.00 0.00 C ATOM 173 CE2 TYR A 65 6.529 -8.961 -0.518 1.00 0.00 C ATOM 174 CZ TYR A 65 6.784 -10.129 0.130 1.00 0.00 C ATOM 175 OH TYR A 65 8.079 -10.494 0.323 1.00 0.00 O ATOM 0 H TYR A 65 1.808 -10.194 1.405 1.00 0.00 H new ATOM 0 HA TYR A 65 2.681 -7.417 1.064 1.00 0.00 H new ATOM 0 HB2 TYR A 65 2.089 -9.863 -0.694 1.00 0.00 H new ATOM 0 HB3 TYR A 65 2.620 -8.333 -1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.631 -11.194 0.746 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.927 -7.651 -1.235 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.046 -11.868 1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.337 -8.338 -0.871 1.00 0.00 H new ATOM 0 HH TYR A 65 8.671 -9.814 -0.061 1.00 0.00 H new ATOM 185 N HIS A 66 0.645 -6.316 0.333 1.00 0.00 N ATOM 186 CA HIS A 66 -0.568 -5.612 -0.048 1.00 0.00 C ATOM 187 C HIS A 66 -0.398 -4.115 0.220 1.00 0.00 C ATOM 188 O HIS A 66 0.570 -3.700 0.854 1.00 0.00 O ATOM 189 CB HIS A 66 -1.786 -6.207 0.662 1.00 0.00 C ATOM 190 CG HIS A 66 -1.604 -6.383 2.151 1.00 0.00 C ATOM 191 ND1 HIS A 66 -1.396 -7.619 2.739 1.00 0.00 N ATOM 192 CD2 HIS A 66 -1.599 -5.469 3.163 1.00 0.00 C ATOM 193 CE1 HIS A 66 -1.274 -7.444 4.047 1.00 0.00 C ATOM 194 NE2 HIS A 66 -1.401 -6.111 4.307 1.00 0.00 N ATOM 0 H HIS A 66 1.409 -5.714 0.640 1.00 0.00 H new ATOM 0 HA HIS A 66 -0.746 -5.736 -1.116 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.647 -5.563 0.485 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -2.016 -7.175 0.217 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -1.345 -8.512 2.249 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.733 -4.403 3.052 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.104 -8.220 4.778 1.00 0.00 H new ATOM 202 N TRP A 67 -1.355 -3.346 -0.278 1.00 0.00 N ATOM 203 CA TRP A 67 -1.324 -1.904 -0.101 1.00 0.00 C ATOM 204 C TRP A 67 -1.728 -1.596 1.343 1.00 0.00 C ATOM 205 O TRP A 67 -2.518 -2.326 1.939 1.00 0.00 O ATOM 206 CB TRP A 67 -2.213 -1.206 -1.132 1.00 0.00 C ATOM 207 CG TRP A 67 -1.565 -1.051 -2.509 1.00 0.00 C ATOM 208 CD1 TRP A 67 -1.443 -1.976 -3.472 1.00 0.00 C ATOM 209 CD2 TRP A 67 -0.952 0.142 -3.042 1.00 0.00 C ATOM 210 NE1 TRP A 67 -0.799 -1.468 -4.582 1.00 0.00 N ATOM 211 CE2 TRP A 67 -0.491 -0.140 -4.312 1.00 0.00 C ATOM 212 CE3 TRP A 67 -0.793 1.416 -2.470 1.00 0.00 C ATOM 213 CZ2 TRP A 67 0.161 0.803 -5.117 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -0.140 2.347 -3.287 1.00 0.00 C ATOM 215 CH2 TRP A 67 0.331 2.079 -4.568 1.00 0.00 C ATOM 0 H TRP A 67 -2.157 -3.694 -0.804 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.320 -1.516 -0.272 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -3.139 -1.770 -1.239 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -2.483 -0.219 -0.755 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.803 -2.991 -3.389 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -0.588 -1.974 -5.442 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -1.147 1.658 -1.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 0.514 0.558 -6.108 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 0.008 3.342 -2.895 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.826 2.852 -5.137 1.00 0.00 H new ATOM 226 N LYS A 68 -1.166 -0.514 1.862 1.00 0.00 N ATOM 227 CA LYS A 68 -1.457 -0.101 3.224 1.00 0.00 C ATOM 228 C LYS A 68 -2.973 -0.029 3.418 1.00 0.00 C ATOM 229 O LYS A 68 -3.508 -0.592 4.372 1.00 0.00 O ATOM 230 CB LYS A 68 -0.732 1.205 3.554 1.00 0.00 C ATOM 231 CG LYS A 68 -1.448 1.961 4.676 1.00 0.00 C ATOM 232 CD LYS A 68 -0.650 3.195 5.101 1.00 0.00 C ATOM 233 CE LYS A 68 -1.475 4.471 4.920 1.00 0.00 C ATOM 234 NZ LYS A 68 -0.608 5.594 4.499 1.00 0.00 N ATOM 0 H LYS A 68 -0.511 0.089 1.364 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.079 -0.837 3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.294 0.990 3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.680 1.832 2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -2.440 2.263 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -1.588 1.301 5.532 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.350 3.097 6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 68 0.264 3.262 4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.253 4.305 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.977 4.722 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -1.184 6.452 4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 0.119 5.762 5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -0.149 5.358 3.596 1.00 0.00 H new ATOM 248 N SER A 69 -3.623 0.668 2.497 1.00 0.00 N ATOM 249 CA SER A 69 -5.067 0.821 2.554 1.00 0.00 C ATOM 250 C SER A 69 -5.746 -0.522 2.282 1.00 0.00 C ATOM 251 O SER A 69 -6.896 -0.730 2.667 1.00 0.00 O ATOM 252 CB SER A 69 -5.549 1.873 1.554 1.00 0.00 C ATOM 253 OG SER A 69 -6.901 2.256 1.792 1.00 0.00 O ATOM 0 H SER A 69 -3.176 1.133 1.707 1.00 0.00 H new ATOM 0 HA SER A 69 -5.336 1.160 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 69 -4.907 2.752 1.615 1.00 0.00 H new ATOM 0 HB3 SER A 69 -5.456 1.480 0.542 1.00 0.00 H new ATOM 0 HG SER A 69 -7.171 2.930 1.134 1.00 0.00 H new ATOM 259 N GLU A 70 -5.007 -1.399 1.619 1.00 0.00 N ATOM 260 CA GLU A 70 -5.524 -2.717 1.290 1.00 0.00 C ATOM 261 C GLU A 70 -5.285 -3.686 2.450 1.00 0.00 C ATOM 262 O GLU A 70 -5.730 -4.831 2.409 1.00 0.00 O ATOM 263 CB GLU A 70 -4.899 -3.244 -0.003 1.00 0.00 C ATOM 264 CG GLU A 70 -5.441 -2.492 -1.220 1.00 0.00 C ATOM 265 CD GLU A 70 -6.826 -3.011 -1.613 1.00 0.00 C ATOM 266 OE1 GLU A 70 -7.669 -3.125 -0.697 1.00 0.00 O ATOM 267 OE2 GLU A 70 -7.010 -3.281 -2.819 1.00 0.00 O ATOM 0 H GLU A 70 -4.054 -1.223 1.301 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.599 -2.634 1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -3.815 -3.136 0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -5.110 -4.309 -0.105 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -5.498 -1.426 -0.998 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.754 -2.607 -2.059 1.00 0.00 H new ATOM 274 N CYS A 71 -4.581 -3.190 3.457 1.00 0.00 N ATOM 275 CA CYS A 71 -4.277 -3.997 4.626 1.00 0.00 C ATOM 276 C CYS A 71 -5.596 -4.481 5.233 1.00 0.00 C ATOM 277 O CYS A 71 -6.388 -3.678 5.725 1.00 0.00 O ATOM 278 CB CYS A 71 -3.431 -3.227 5.642 1.00 0.00 C ATOM 279 SG CYS A 71 -3.064 -4.289 7.086 1.00 0.00 S ATOM 0 H CYS A 71 -4.213 -2.239 3.487 1.00 0.00 H new ATOM 0 HA CYS A 71 -3.677 -4.857 4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -2.502 -2.897 5.178 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -3.962 -2.331 5.965 1.00 0.00 H new ATOM 284 N LYS A 72 -5.791 -5.790 5.178 1.00 0.00 N ATOM 285 CA LYS A 72 -7.001 -6.390 5.715 1.00 0.00 C ATOM 286 C LYS A 72 -6.669 -7.111 7.023 1.00 0.00 C ATOM 287 O LYS A 72 -7.479 -7.885 7.532 1.00 0.00 O ATOM 288 CB LYS A 72 -7.664 -7.287 4.669 1.00 0.00 C ATOM 289 CG LYS A 72 -8.728 -6.518 3.883 1.00 0.00 C ATOM 290 CD LYS A 72 -10.029 -6.411 4.681 1.00 0.00 C ATOM 291 CE LYS A 72 -10.848 -5.199 4.235 1.00 0.00 C ATOM 292 NZ LYS A 72 -12.296 -5.470 4.378 1.00 0.00 N ATOM 0 H LYS A 72 -5.131 -6.452 4.770 1.00 0.00 H new ATOM 0 HA LYS A 72 -7.736 -5.621 5.952 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -6.909 -7.673 3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -8.120 -8.148 5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -8.360 -5.520 3.646 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -8.919 -7.021 2.935 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -10.616 -7.320 4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -9.802 -6.330 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -10.574 -4.329 4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -10.618 -4.959 3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -12.837 -4.637 4.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -12.556 -6.288 3.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -12.514 -5.676 5.374 1.00 0.00 H new ATOM 306 N SER A 73 -5.477 -6.832 7.530 1.00 0.00 N ATOM 307 CA SER A 73 -5.028 -7.445 8.769 1.00 0.00 C ATOM 308 C SER A 73 -5.739 -6.799 9.959 1.00 0.00 C ATOM 309 O SER A 73 -6.066 -5.614 9.923 1.00 0.00 O ATOM 310 CB SER A 73 -3.511 -7.323 8.926 1.00 0.00 C ATOM 311 OG SER A 73 -2.861 -8.586 8.822 1.00 0.00 O ATOM 0 H SER A 73 -4.808 -6.190 7.105 1.00 0.00 H new ATOM 0 HA SER A 73 -5.278 -8.505 8.737 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.120 -6.650 8.163 1.00 0.00 H new ATOM 0 HB3 SER A 73 -3.281 -6.875 9.893 1.00 0.00 H new ATOM 0 HG SER A 73 -1.894 -8.466 8.926 1.00 0.00 H new ATOM 317 N LYS A 74 -5.957 -7.606 10.987 1.00 0.00 N ATOM 318 CA LYS A 74 -6.622 -7.128 12.187 1.00 0.00 C ATOM 319 C LYS A 74 -5.706 -6.142 12.915 1.00 0.00 C ATOM 320 O LYS A 74 -6.146 -5.069 13.327 1.00 0.00 O ATOM 321 CB LYS A 74 -7.073 -8.304 13.055 1.00 0.00 C ATOM 322 CG LYS A 74 -8.389 -7.988 13.767 1.00 0.00 C ATOM 323 CD LYS A 74 -8.141 -7.193 15.051 1.00 0.00 C ATOM 324 CE LYS A 74 -9.377 -6.380 15.440 1.00 0.00 C ATOM 325 NZ LYS A 74 -10.488 -7.279 15.825 1.00 0.00 N ATOM 0 H LYS A 74 -5.685 -8.589 11.013 1.00 0.00 H new ATOM 0 HA LYS A 74 -7.532 -6.586 11.927 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -7.195 -9.192 12.435 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -6.303 -8.533 13.792 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -9.039 -7.419 13.102 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -8.910 -8.916 14.004 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -7.880 -7.875 15.860 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.291 -6.525 14.911 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.136 -5.714 16.269 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -9.683 -5.751 14.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -11.308 -6.711 16.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -10.751 -7.873 15.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -10.186 -7.885 16.614 1.00 0.00 H new ATOM 339 N PHE A 75 -4.450 -6.540 13.051 1.00 0.00 N ATOM 340 CA PHE A 75 -3.469 -5.705 13.721 1.00 0.00 C ATOM 341 C PHE A 75 -2.259 -5.450 12.820 1.00 0.00 C ATOM 342 O PHE A 75 -2.096 -6.105 11.792 1.00 0.00 O ATOM 343 CB PHE A 75 -3.010 -6.466 14.967 1.00 0.00 C ATOM 344 CG PHE A 75 -3.584 -5.920 16.276 1.00 0.00 C ATOM 345 CD1 PHE A 75 -4.852 -5.430 16.311 1.00 0.00 C ATOM 346 CD2 PHE A 75 -2.825 -5.925 17.405 1.00 0.00 C ATOM 347 CE1 PHE A 75 -5.384 -4.923 17.526 1.00 0.00 C ATOM 348 CE2 PHE A 75 -3.357 -5.418 18.620 1.00 0.00 C ATOM 349 CZ PHE A 75 -4.625 -4.928 18.655 1.00 0.00 C ATOM 0 H PHE A 75 -4.089 -7.430 12.708 1.00 0.00 H new ATOM 0 HA PHE A 75 -3.911 -4.741 13.972 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -3.295 -7.513 14.866 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -1.922 -6.435 15.019 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -5.454 -5.426 15.415 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -1.818 -6.314 17.377 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -6.391 -4.534 17.554 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -2.755 -5.422 19.516 1.00 0.00 H new ATOM 0 HZ PHE A 75 -5.030 -4.543 19.579 1.00 0.00 H new ATOM 359 N ASP A 76 -1.441 -4.495 13.239 1.00 0.00 N ATOM 360 CA ASP A 76 -0.250 -4.145 12.482 1.00 0.00 C ATOM 361 C ASP A 76 0.917 -3.931 13.448 1.00 0.00 C ATOM 362 O ASP A 76 0.776 -4.132 14.653 1.00 0.00 O ATOM 363 CB ASP A 76 -0.458 -2.848 11.698 1.00 0.00 C ATOM 364 CG ASP A 76 -0.293 -1.565 12.514 1.00 0.00 C ATOM 365 OD1 ASP A 76 0.835 -1.348 13.008 1.00 0.00 O ATOM 366 OD2 ASP A 76 -1.297 -0.829 12.625 1.00 0.00 O ATOM 0 H ASP A 76 -1.579 -3.953 14.092 1.00 0.00 H new ATOM 0 HA ASP A 76 -0.041 -4.958 11.786 1.00 0.00 H new ATOM 0 HB2 ASP A 76 0.248 -2.826 10.868 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -1.458 -2.859 11.265 1.00 0.00 H new ATOM 371 N LYS A 77 2.045 -3.527 12.881 1.00 0.00 N ATOM 372 CA LYS A 77 3.236 -3.284 13.677 1.00 0.00 C ATOM 373 C LYS A 77 2.833 -2.663 15.016 1.00 0.00 C ATOM 374 O LYS A 77 1.823 -1.967 15.102 1.00 0.00 O ATOM 375 CB LYS A 77 4.244 -2.444 12.889 1.00 0.00 C ATOM 376 CG LYS A 77 5.047 -3.316 11.921 1.00 0.00 C ATOM 377 CD LYS A 77 6.529 -2.937 11.942 1.00 0.00 C ATOM 378 CE LYS A 77 6.894 -2.087 10.724 1.00 0.00 C ATOM 379 NZ LYS A 77 6.863 -0.648 11.069 1.00 0.00 N ATOM 0 H LYS A 77 2.159 -3.362 11.881 1.00 0.00 H new ATOM 0 HA LYS A 77 3.742 -4.223 13.901 1.00 0.00 H new ATOM 0 HB2 LYS A 77 3.719 -1.666 12.334 1.00 0.00 H new ATOM 0 HB3 LYS A 77 4.922 -1.941 13.579 1.00 0.00 H new ATOM 0 HG2 LYS A 77 4.933 -4.366 12.191 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.653 -3.202 10.911 1.00 0.00 H new ATOM 0 HD2 LYS A 77 6.754 -2.386 12.855 1.00 0.00 H new ATOM 0 HD3 LYS A 77 7.139 -3.840 11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 77 7.887 -2.360 10.367 1.00 0.00 H new ATOM 0 HE3 LYS A 77 6.196 -2.287 9.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 7.113 -0.085 10.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.908 -0.388 11.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.546 -0.459 11.830 1.00 0.00 H new ATOM 393 N ASP A 78 3.643 -2.939 16.027 1.00 0.00 N ATOM 394 CA ASP A 78 3.383 -2.417 17.358 1.00 0.00 C ATOM 395 C ASP A 78 2.035 -2.944 17.854 1.00 0.00 C ATOM 396 O ASP A 78 1.500 -2.455 18.847 1.00 0.00 O ATOM 397 CB ASP A 78 3.317 -0.888 17.347 1.00 0.00 C ATOM 398 CG ASP A 78 2.677 -0.259 18.586 1.00 0.00 C ATOM 399 OD1 ASP A 78 2.973 -0.760 19.693 1.00 0.00 O ATOM 400 OD2 ASP A 78 1.908 0.707 18.399 1.00 0.00 O ATOM 0 H ASP A 78 4.480 -3.517 15.952 1.00 0.00 H new ATOM 0 HA ASP A 78 4.195 -2.739 18.010 1.00 0.00 H new ATOM 0 HB2 ASP A 78 4.329 -0.497 17.241 1.00 0.00 H new ATOM 0 HB3 ASP A 78 2.758 -0.570 16.467 1.00 0.00 H new ATOM 405 N GLY A 79 1.525 -3.937 17.139 1.00 0.00 N ATOM 406 CA GLY A 79 0.250 -4.536 17.494 1.00 0.00 C ATOM 407 C GLY A 79 -0.864 -3.488 17.506 1.00 0.00 C ATOM 408 O GLY A 79 -1.697 -3.472 18.411 1.00 0.00 O ATOM 0 H GLY A 79 1.972 -4.341 16.316 1.00 0.00 H new ATOM 0 HA2 GLY A 79 0.004 -5.325 16.783 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.325 -5.004 18.476 1.00 0.00 H new ATOM 412 N ASN A 80 -0.844 -2.638 16.490 1.00 0.00 N ATOM 413 CA ASN A 80 -1.843 -1.589 16.371 1.00 0.00 C ATOM 414 C ASN A 80 -3.082 -2.148 15.670 1.00 0.00 C ATOM 415 O ASN A 80 -2.971 -3.004 14.794 1.00 0.00 O ATOM 416 CB ASN A 80 -1.316 -0.418 15.539 1.00 0.00 C ATOM 417 CG ASN A 80 -0.516 0.555 16.408 1.00 0.00 C ATOM 418 OD1 ASN A 80 -1.051 1.270 17.239 1.00 0.00 O ATOM 419 ND2 ASN A 80 0.793 0.543 16.169 1.00 0.00 N ATOM 0 H ASN A 80 -0.152 -2.654 15.741 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.085 -1.238 17.374 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -0.686 -0.794 14.733 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.150 0.106 15.073 1.00 0.00 H new ATOM 0 HD21 ASN A 80 1.413 1.157 16.696 1.00 0.00 H new ATOM 0 HD22 ASN A 80 1.176 -0.081 15.459 1.00 0.00 H new ATOM 426 N PRO A 81 -4.265 -1.626 16.092 1.00 0.00 N ATOM 427 CA PRO A 81 -5.525 -2.064 15.514 1.00 0.00 C ATOM 428 C PRO A 81 -5.722 -1.471 14.117 1.00 0.00 C ATOM 429 O PRO A 81 -6.038 -0.290 13.979 1.00 0.00 O ATOM 430 CB PRO A 81 -6.588 -1.618 16.504 1.00 0.00 C ATOM 431 CG PRO A 81 -5.935 -0.547 17.362 1.00 0.00 C ATOM 432 CD PRO A 81 -4.435 -0.611 17.127 1.00 0.00 C ATOM 0 HA PRO A 81 -5.567 -3.143 15.364 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -7.463 -1.224 15.987 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -6.928 -2.454 17.115 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -6.320 0.439 17.101 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -6.164 -0.710 18.415 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -4.043 0.354 16.804 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -3.903 -0.882 18.039 1.00 0.00 H new ATOM 440 N LEU A 82 -5.527 -2.317 13.117 1.00 0.00 N ATOM 441 CA LEU A 82 -5.680 -1.892 11.736 1.00 0.00 C ATOM 442 C LEU A 82 -6.874 -0.941 11.628 1.00 0.00 C ATOM 443 O LEU A 82 -8.021 -1.383 11.576 1.00 0.00 O ATOM 444 CB LEU A 82 -5.774 -3.105 10.808 1.00 0.00 C ATOM 445 CG LEU A 82 -4.583 -3.332 9.876 1.00 0.00 C ATOM 446 CD1 LEU A 82 -4.097 -2.010 9.277 1.00 0.00 C ATOM 447 CD2 LEU A 82 -3.459 -4.082 10.594 1.00 0.00 C ATOM 0 H LEU A 82 -5.264 -3.295 13.235 1.00 0.00 H new ATOM 0 HA LEU A 82 -4.800 -1.338 11.409 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -5.905 -3.997 11.421 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.672 -3.002 10.199 1.00 0.00 H new ATOM 0 HG LEU A 82 -4.912 -3.961 9.048 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.250 -2.199 8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -4.904 -1.550 8.707 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -3.791 -1.338 10.079 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.625 -4.230 9.908 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.124 -3.500 11.453 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -3.826 -5.051 10.933 1.00 0.00 H new ATOM 459 N PRO A 83 -6.556 0.380 11.598 1.00 0.00 N ATOM 460 CA PRO A 83 -7.589 1.397 11.498 1.00 0.00 C ATOM 461 C PRO A 83 -8.155 1.466 10.078 1.00 0.00 C ATOM 462 O PRO A 83 -7.632 0.827 9.166 1.00 0.00 O ATOM 463 CB PRO A 83 -6.914 2.688 11.931 1.00 0.00 C ATOM 464 CG PRO A 83 -5.419 2.438 11.812 1.00 0.00 C ATOM 465 CD PRO A 83 -5.208 0.940 11.658 1.00 0.00 C ATOM 0 HA PRO A 83 -8.452 1.183 12.129 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -7.222 3.521 11.299 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -7.186 2.947 12.954 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -5.010 2.971 10.954 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -4.898 2.808 12.695 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -4.643 0.710 10.754 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -4.646 0.531 12.498 1.00 0.00 H new ATOM 473 N PRO A 84 -9.244 2.267 9.932 1.00 0.00 N ATOM 474 CA PRO A 84 -9.887 2.427 8.639 1.00 0.00 C ATOM 475 C PRO A 84 -9.058 3.329 7.722 1.00 0.00 C ATOM 476 O PRO A 84 -8.032 3.866 8.137 1.00 0.00 O ATOM 477 CB PRO A 84 -11.260 2.999 8.950 1.00 0.00 C ATOM 478 CG PRO A 84 -11.165 3.570 10.355 1.00 0.00 C ATOM 479 CD PRO A 84 -9.890 3.038 10.990 1.00 0.00 C ATOM 0 HA PRO A 84 -9.976 1.487 8.095 1.00 0.00 H new ATOM 0 HB2 PRO A 84 -11.533 3.772 8.232 1.00 0.00 H new ATOM 0 HB3 PRO A 84 -12.027 2.227 8.893 1.00 0.00 H new ATOM 0 HG2 PRO A 84 -11.150 4.659 10.324 1.00 0.00 H new ATOM 0 HG3 PRO A 84 -12.035 3.280 10.944 1.00 0.00 H new ATOM 0 HD2 PRO A 84 -9.250 3.850 11.335 1.00 0.00 H new ATOM 0 HD3 PRO A 84 -10.109 2.415 11.857 1.00 0.00 H new TER 487 PRO A 84 HETATM 488 ZN ZN A 171 -1.187 -5.276 6.189 1.00 0.00 ZN