USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 210 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 Set 1.1: A 58 CYS SG : rot 120:sc= 0.0534 USER MOD Set 1.2: A 61 CYS SG : rot -62:sc= 1.64 USER MOD Set 1.3: A 66 HIS : no HD1:sc= -2.81! C(o=-4.5!,f=-7.1!) USER MOD Set 1.4: A 71 CYS SG : rot 150:sc= -3.66 USER MOD Set 1.5: A 73 SER OG : rot 147:sc= 0.248 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0215) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.333 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 74 LYS NZ :NH3+ 165:sc=-0.00209 (180deg=-0.127) USER MOD Single : A 77 LYS NZ :NH3+ -105:sc= 0.279 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.35! K(o=-3.4!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 2.994 0.225 -7.732 1.00 0.00 N ATOM 37 CA LEU A 57 2.566 1.205 -8.715 1.00 0.00 C ATOM 38 C LEU A 57 2.462 0.534 -10.086 1.00 0.00 C ATOM 39 O LEU A 57 3.477 0.254 -10.723 1.00 0.00 O ATOM 40 CB LEU A 57 3.492 2.423 -8.695 1.00 0.00 C ATOM 41 CG LEU A 57 2.977 3.669 -9.419 1.00 0.00 C ATOM 42 CD1 LEU A 57 1.448 3.727 -9.391 1.00 0.00 C ATOM 43 CD2 LEU A 57 3.610 4.938 -8.845 1.00 0.00 C ATOM 0 HA LEU A 57 1.574 1.583 -8.469 1.00 0.00 H new ATOM 0 HB2 LEU A 57 3.690 2.687 -7.656 1.00 0.00 H new ATOM 0 HB3 LEU A 57 4.445 2.137 -9.139 1.00 0.00 H new ATOM 0 HG LEU A 57 3.277 3.605 -10.465 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.108 4.622 -9.912 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.041 2.844 -9.884 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.104 3.757 -8.357 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.227 5.809 -9.377 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.362 5.022 -7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.693 4.889 -8.961 1.00 0.00 H new ATOM 55 N CYS A 58 1.227 0.295 -10.500 1.00 0.00 N ATOM 56 CA CYS A 58 0.977 -0.339 -11.784 1.00 0.00 C ATOM 57 C CYS A 58 1.838 0.359 -12.839 1.00 0.00 C ATOM 58 O CYS A 58 1.527 1.472 -13.262 1.00 0.00 O ATOM 59 CB CYS A 58 -0.508 -0.310 -12.149 1.00 0.00 C ATOM 60 SG CYS A 58 -0.782 -1.196 -13.727 1.00 0.00 S ATOM 0 H CYS A 58 0.388 0.529 -9.969 1.00 0.00 H new ATOM 0 HA CYS A 58 1.250 -1.393 -11.732 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -1.095 -0.773 -11.356 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -0.849 0.721 -12.238 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.594 -2.192 -13.530 1.00 0.00 H new ATOM 65 N PRO A 59 2.931 -0.341 -13.244 1.00 0.00 N ATOM 66 CA PRO A 59 3.838 0.199 -14.242 1.00 0.00 C ATOM 67 C PRO A 59 3.226 0.119 -15.642 1.00 0.00 C ATOM 68 O PRO A 59 3.868 0.481 -16.626 1.00 0.00 O ATOM 69 CB PRO A 59 5.110 -0.622 -14.103 1.00 0.00 C ATOM 70 CG PRO A 59 4.710 -1.887 -13.360 1.00 0.00 C ATOM 71 CD PRO A 59 3.330 -1.661 -12.765 1.00 0.00 C ATOM 0 HA PRO A 59 4.044 1.259 -14.092 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.530 -0.859 -15.080 1.00 0.00 H new ATOM 0 HB3 PRO A 59 5.873 -0.071 -13.553 1.00 0.00 H new ATOM 0 HG2 PRO A 59 4.698 -2.740 -14.038 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.432 -2.113 -12.575 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.628 -2.429 -13.090 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.358 -1.695 -11.676 1.00 0.00 H new ATOM 79 N ARG A 60 1.990 -0.357 -15.685 1.00 0.00 N ATOM 80 CA ARG A 60 1.283 -0.490 -16.948 1.00 0.00 C ATOM 81 C ARG A 60 0.495 0.786 -17.251 1.00 0.00 C ATOM 82 O ARG A 60 0.814 1.507 -18.196 1.00 0.00 O ATOM 83 CB ARG A 60 0.322 -1.680 -16.919 1.00 0.00 C ATOM 84 CG ARG A 60 0.775 -2.774 -17.887 1.00 0.00 C ATOM 85 CD ARG A 60 -0.411 -3.336 -18.673 1.00 0.00 C ATOM 86 NE ARG A 60 -0.373 -2.843 -20.068 1.00 0.00 N ATOM 87 CZ ARG A 60 -1.344 -3.057 -20.967 1.00 0.00 C ATOM 88 NH1 ARG A 60 -2.434 -3.755 -20.623 1.00 0.00 N ATOM 89 NH2 ARG A 60 -1.224 -2.571 -22.211 1.00 0.00 N ATOM 0 H ARG A 60 1.460 -0.655 -14.866 1.00 0.00 H new ATOM 0 HA ARG A 60 2.026 -0.657 -17.728 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.268 -2.084 -15.908 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.682 -1.348 -17.184 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.515 -2.370 -18.578 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.262 -3.577 -17.333 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.381 -4.426 -18.663 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.346 -3.038 -18.199 1.00 0.00 H new ATOM 0 HE ARG A 60 0.443 -2.307 -20.364 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.526 -4.124 -19.677 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.173 -3.918 -21.307 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.394 -2.039 -22.473 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.963 -2.734 -22.895 1.00 0.00 H new ATOM 103 N CYS A 61 -0.518 1.027 -16.432 1.00 0.00 N ATOM 104 CA CYS A 61 -1.354 2.204 -16.601 1.00 0.00 C ATOM 105 C CYS A 61 -0.667 3.384 -15.912 1.00 0.00 C ATOM 106 O CYS A 61 -0.859 4.534 -16.304 1.00 0.00 O ATOM 107 CB CYS A 61 -2.768 1.974 -16.065 1.00 0.00 C ATOM 108 SG CYS A 61 -2.714 1.679 -14.260 1.00 0.00 S ATOM 0 H CYS A 61 -0.779 0.427 -15.649 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.470 2.422 -17.663 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.393 2.840 -16.281 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.222 1.120 -16.568 1.00 0.00 H new ATOM 0 HG CYS A 61 -2.024 0.605 -14.016 1.00 0.00 H new ATOM 113 N LYS A 62 0.120 3.059 -14.896 1.00 0.00 N ATOM 114 CA LYS A 62 0.836 4.078 -14.148 1.00 0.00 C ATOM 115 C LYS A 62 -0.145 5.165 -13.707 1.00 0.00 C ATOM 116 O LYS A 62 0.190 6.348 -13.711 1.00 0.00 O ATOM 117 CB LYS A 62 2.017 4.610 -14.964 1.00 0.00 C ATOM 118 CG LYS A 62 1.533 5.471 -16.132 1.00 0.00 C ATOM 119 CD LYS A 62 2.635 6.420 -16.607 1.00 0.00 C ATOM 120 CE LYS A 62 2.631 6.545 -18.132 1.00 0.00 C ATOM 121 NZ LYS A 62 3.015 7.915 -18.540 1.00 0.00 N ATOM 0 H LYS A 62 0.277 2.104 -14.574 1.00 0.00 H new ATOM 0 HA LYS A 62 1.269 3.652 -13.243 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.672 5.198 -14.321 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.607 3.776 -15.343 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.220 4.830 -16.956 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.659 6.047 -15.827 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.492 7.403 -16.158 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.605 6.054 -16.271 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.324 5.823 -18.564 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.640 6.308 -18.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.007 7.983 -19.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.338 8.598 -18.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.969 8.128 -18.186 1.00 0.00 H new ATOM 135 N LYS A 63 -1.339 4.724 -13.336 1.00 0.00 N ATOM 136 CA LYS A 63 -2.371 5.645 -12.892 1.00 0.00 C ATOM 137 C LYS A 63 -2.944 5.158 -11.559 1.00 0.00 C ATOM 138 O LYS A 63 -4.014 5.599 -11.141 1.00 0.00 O ATOM 139 CB LYS A 63 -3.427 5.833 -13.983 1.00 0.00 C ATOM 140 CG LYS A 63 -2.859 6.620 -15.166 1.00 0.00 C ATOM 141 CD LYS A 63 -3.322 8.077 -15.127 1.00 0.00 C ATOM 142 CE LYS A 63 -2.228 8.985 -14.561 1.00 0.00 C ATOM 143 NZ LYS A 63 -2.582 9.435 -13.197 1.00 0.00 N ATOM 0 H LYS A 63 -1.614 3.742 -13.334 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.948 6.634 -12.716 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.779 4.860 -14.325 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.289 6.358 -13.573 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.770 6.580 -15.145 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.177 6.158 -16.101 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.588 8.405 -16.132 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.221 8.160 -14.516 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.279 8.450 -14.539 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.092 9.849 -15.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.774 9.936 -12.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.400 10.075 -13.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.821 8.610 -12.610 1.00 0.00 H new ATOM 157 N GLY A 64 -2.206 4.256 -10.929 1.00 0.00 N ATOM 158 CA GLY A 64 -2.627 3.705 -9.652 1.00 0.00 C ATOM 159 C GLY A 64 -1.742 2.526 -9.245 1.00 0.00 C ATOM 160 O GLY A 64 -0.945 2.038 -10.046 1.00 0.00 O ATOM 0 H GLY A 64 -1.319 3.893 -11.279 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.583 4.479 -8.886 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.665 3.380 -9.717 1.00 0.00 H new ATOM 164 N TYR A 65 -1.911 2.101 -8.002 1.00 0.00 N ATOM 165 CA TYR A 65 -1.137 0.988 -7.479 1.00 0.00 C ATOM 166 C TYR A 65 -1.958 -0.303 -7.487 1.00 0.00 C ATOM 167 O TYR A 65 -2.969 -0.404 -6.794 1.00 0.00 O ATOM 168 CB TYR A 65 -0.797 1.353 -6.032 1.00 0.00 C ATOM 169 CG TYR A 65 0.232 2.478 -5.900 1.00 0.00 C ATOM 170 CD1 TYR A 65 -0.171 3.795 -5.975 1.00 0.00 C ATOM 171 CD2 TYR A 65 1.564 2.174 -5.705 1.00 0.00 C ATOM 172 CE1 TYR A 65 0.797 4.853 -5.850 1.00 0.00 C ATOM 173 CE2 TYR A 65 2.533 3.232 -5.580 1.00 0.00 C ATOM 174 CZ TYR A 65 2.102 4.520 -5.659 1.00 0.00 C ATOM 175 OH TYR A 65 3.017 5.519 -5.541 1.00 0.00 O ATOM 0 H TYR A 65 -2.573 2.508 -7.341 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.249 0.820 -8.088 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.712 1.649 -5.518 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -0.418 0.466 -5.524 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -1.213 4.033 -6.128 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.880 1.143 -5.646 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.494 5.888 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.578 3.008 -5.427 1.00 0.00 H new ATOM 0 HH TYR A 65 3.908 5.133 -5.407 1.00 0.00 H new ATOM 185 N HIS A 66 -1.492 -1.257 -8.279 1.00 0.00 N ATOM 186 CA HIS A 66 -2.171 -2.538 -8.386 1.00 0.00 C ATOM 187 C HIS A 66 -1.407 -3.444 -9.354 1.00 0.00 C ATOM 188 O HIS A 66 -0.544 -2.978 -10.096 1.00 0.00 O ATOM 189 CB HIS A 66 -3.635 -2.345 -8.785 1.00 0.00 C ATOM 190 CG HIS A 66 -3.825 -1.594 -10.081 1.00 0.00 C ATOM 191 ND1 HIS A 66 -4.478 -0.376 -10.154 1.00 0.00 N ATOM 192 CD2 HIS A 66 -3.440 -1.901 -11.353 1.00 0.00 C ATOM 193 CE1 HIS A 66 -4.481 0.022 -11.417 1.00 0.00 C ATOM 194 NE2 HIS A 66 -3.838 -0.924 -12.159 1.00 0.00 N ATOM 0 H HIS A 66 -0.653 -1.169 -8.853 1.00 0.00 H new ATOM 0 HA HIS A 66 -2.182 -3.030 -7.414 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.109 -3.323 -8.871 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.150 -1.809 -7.988 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.903 -2.788 -11.654 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -4.916 0.936 -11.793 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -3.688 -0.887 -13.167 1.00 0.00 H new ATOM 202 N TRP A 67 -1.754 -4.722 -9.316 1.00 0.00 N ATOM 203 CA TRP A 67 -1.112 -5.697 -10.181 1.00 0.00 C ATOM 204 C TRP A 67 -1.768 -5.610 -11.560 1.00 0.00 C ATOM 205 O TRP A 67 -2.950 -5.288 -11.670 1.00 0.00 O ATOM 206 CB TRP A 67 -1.182 -7.100 -9.573 1.00 0.00 C ATOM 207 CG TRP A 67 -0.275 -7.297 -8.356 1.00 0.00 C ATOM 208 CD1 TRP A 67 -0.552 -7.039 -7.070 1.00 0.00 C ATOM 209 CD2 TRP A 67 1.075 -7.807 -8.364 1.00 0.00 C ATOM 210 NE1 TRP A 67 0.517 -7.345 -6.252 1.00 0.00 N ATOM 211 CE2 TRP A 67 1.537 -7.827 -7.064 1.00 0.00 C ATOM 212 CE3 TRP A 67 1.878 -8.238 -9.434 1.00 0.00 C ATOM 213 CZ2 TRP A 67 2.819 -8.268 -6.713 1.00 0.00 C ATOM 214 CZ3 TRP A 67 3.156 -8.676 -9.066 1.00 0.00 C ATOM 215 CH2 TRP A 67 3.637 -8.702 -7.763 1.00 0.00 C ATOM 0 H TRP A 67 -2.471 -5.105 -8.700 1.00 0.00 H new ATOM 0 HA TRP A 67 -0.049 -5.478 -10.286 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -2.212 -7.308 -9.283 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -0.912 -7.830 -10.336 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.493 -6.642 -6.718 1.00 0.00 H new ATOM 0 HE1 TRP A 67 0.552 -7.237 -5.238 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.536 -8.232 -10.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 3.158 -8.273 -5.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 3.814 -9.018 -9.851 1.00 0.00 H new ATOM 0 HH2 TRP A 67 4.637 -9.055 -7.561 1.00 0.00 H new ATOM 226 N LYS A 68 -0.972 -5.903 -12.578 1.00 0.00 N ATOM 227 CA LYS A 68 -1.460 -5.862 -13.946 1.00 0.00 C ATOM 228 C LYS A 68 -2.728 -6.712 -14.056 1.00 0.00 C ATOM 229 O LYS A 68 -3.717 -6.284 -14.650 1.00 0.00 O ATOM 230 CB LYS A 68 -0.357 -6.276 -14.922 1.00 0.00 C ATOM 231 CG LYS A 68 -0.918 -6.475 -16.331 1.00 0.00 C ATOM 232 CD LYS A 68 -1.143 -7.959 -16.627 1.00 0.00 C ATOM 233 CE LYS A 68 -1.966 -8.145 -17.903 1.00 0.00 C ATOM 234 NZ LYS A 68 -2.228 -9.581 -18.147 1.00 0.00 N ATOM 0 H LYS A 68 0.008 -6.170 -12.483 1.00 0.00 H new ATOM 0 HA LYS A 68 -1.732 -4.843 -14.222 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.422 -5.513 -14.941 1.00 0.00 H new ATOM 0 HB3 LYS A 68 0.110 -7.199 -14.579 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -1.859 -5.934 -16.431 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -0.229 -6.055 -17.063 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -0.182 -8.462 -16.733 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -1.657 -8.427 -15.787 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.910 -7.607 -17.815 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.433 -7.717 -18.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.788 -9.689 -19.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.325 -10.086 -18.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -2.756 -9.979 -17.344 1.00 0.00 H new ATOM 248 N SER A 69 -2.659 -7.900 -13.473 1.00 0.00 N ATOM 249 CA SER A 69 -3.789 -8.813 -13.498 1.00 0.00 C ATOM 250 C SER A 69 -4.984 -8.186 -12.778 1.00 0.00 C ATOM 251 O SER A 69 -6.133 -8.481 -13.102 1.00 0.00 O ATOM 252 CB SER A 69 -3.427 -10.154 -12.858 1.00 0.00 C ATOM 253 OG SER A 69 -3.526 -10.112 -11.437 1.00 0.00 O ATOM 0 H SER A 69 -1.838 -8.251 -12.980 1.00 0.00 H new ATOM 0 HA SER A 69 -4.057 -8.998 -14.538 1.00 0.00 H new ATOM 0 HB2 SER A 69 -4.088 -10.930 -13.245 1.00 0.00 H new ATOM 0 HB3 SER A 69 -2.411 -10.429 -13.143 1.00 0.00 H new ATOM 0 HG SER A 69 -3.289 -10.988 -11.067 1.00 0.00 H new ATOM 259 N GLU A 70 -4.672 -7.333 -11.813 1.00 0.00 N ATOM 260 CA GLU A 70 -5.706 -6.662 -11.044 1.00 0.00 C ATOM 261 C GLU A 70 -6.030 -5.301 -11.664 1.00 0.00 C ATOM 262 O GLU A 70 -6.990 -4.645 -11.263 1.00 0.00 O ATOM 263 CB GLU A 70 -5.290 -6.513 -9.579 1.00 0.00 C ATOM 264 CG GLU A 70 -5.317 -7.863 -8.861 1.00 0.00 C ATOM 265 CD GLU A 70 -6.752 -8.368 -8.696 1.00 0.00 C ATOM 266 OE1 GLU A 70 -7.461 -7.793 -7.842 1.00 0.00 O ATOM 267 OE2 GLU A 70 -7.107 -9.318 -9.427 1.00 0.00 O ATOM 0 H GLU A 70 -3.718 -7.091 -11.546 1.00 0.00 H new ATOM 0 HA GLU A 70 -6.607 -7.275 -11.071 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -4.288 -6.088 -9.523 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -5.961 -5.816 -9.076 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -4.734 -8.591 -9.426 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -4.846 -7.768 -7.882 1.00 0.00 H new ATOM 274 N CYS A 71 -5.210 -4.917 -12.631 1.00 0.00 N ATOM 275 CA CYS A 71 -5.397 -3.646 -13.310 1.00 0.00 C ATOM 276 C CYS A 71 -6.820 -3.606 -13.871 1.00 0.00 C ATOM 277 O CYS A 71 -7.203 -4.466 -14.663 1.00 0.00 O ATOM 278 CB CYS A 71 -4.347 -3.427 -14.401 1.00 0.00 C ATOM 279 SG CYS A 71 -4.652 -1.837 -15.253 1.00 0.00 S ATOM 0 H CYS A 71 -4.414 -5.464 -12.961 1.00 0.00 H new ATOM 0 HA CYS A 71 -5.264 -2.829 -12.601 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -3.349 -3.428 -13.962 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -4.381 -4.246 -15.119 1.00 0.00 H new ATOM 0 HG CYS A 71 -3.524 -1.347 -15.674 1.00 0.00 H new ATOM 284 N LYS A 72 -7.564 -2.599 -13.438 1.00 0.00 N ATOM 285 CA LYS A 72 -8.936 -2.435 -13.888 1.00 0.00 C ATOM 286 C LYS A 72 -9.075 -1.095 -14.613 1.00 0.00 C ATOM 287 O LYS A 72 -10.187 -0.645 -14.885 1.00 0.00 O ATOM 288 CB LYS A 72 -9.907 -2.605 -12.717 1.00 0.00 C ATOM 289 CG LYS A 72 -11.303 -2.989 -13.214 1.00 0.00 C ATOM 290 CD LYS A 72 -12.283 -3.121 -12.046 1.00 0.00 C ATOM 291 CE LYS A 72 -13.598 -3.754 -12.504 1.00 0.00 C ATOM 292 NZ LYS A 72 -13.638 -5.188 -12.137 1.00 0.00 N ATOM 0 H LYS A 72 -7.243 -1.888 -12.780 1.00 0.00 H new ATOM 0 HA LYS A 72 -9.197 -3.213 -14.605 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -9.534 -3.373 -12.039 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -9.962 -1.677 -12.148 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -11.664 -2.235 -13.913 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -11.252 -3.931 -13.759 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -11.837 -3.729 -11.259 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -12.478 -2.138 -11.617 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -14.439 -3.232 -12.047 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -13.704 -3.646 -13.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -14.537 -5.603 -12.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -12.847 -5.685 -12.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -13.558 -5.284 -11.105 1.00 0.00 H new ATOM 306 N SER A 73 -7.930 -0.496 -14.905 1.00 0.00 N ATOM 307 CA SER A 73 -7.910 0.784 -15.593 1.00 0.00 C ATOM 308 C SER A 73 -8.587 0.654 -16.959 1.00 0.00 C ATOM 309 O SER A 73 -9.070 -0.419 -17.317 1.00 0.00 O ATOM 310 CB SER A 73 -6.478 1.298 -15.757 1.00 0.00 C ATOM 311 OG SER A 73 -6.142 2.267 -14.767 1.00 0.00 O ATOM 0 H SER A 73 -7.010 -0.873 -14.678 1.00 0.00 H new ATOM 0 HA SER A 73 -8.460 1.506 -14.989 1.00 0.00 H new ATOM 0 HB2 SER A 73 -5.783 0.461 -15.695 1.00 0.00 H new ATOM 0 HB3 SER A 73 -6.361 1.737 -16.748 1.00 0.00 H new ATOM 0 HG SER A 73 -5.191 2.191 -14.544 1.00 0.00 H new ATOM 317 N LYS A 74 -8.601 1.763 -17.684 1.00 0.00 N ATOM 318 CA LYS A 74 -9.212 1.787 -19.003 1.00 0.00 C ATOM 319 C LYS A 74 -8.125 1.997 -20.059 1.00 0.00 C ATOM 320 O LYS A 74 -8.117 1.324 -21.089 1.00 0.00 O ATOM 321 CB LYS A 74 -10.331 2.829 -19.056 1.00 0.00 C ATOM 322 CG LYS A 74 -11.686 2.194 -18.739 1.00 0.00 C ATOM 323 CD LYS A 74 -12.810 2.884 -19.515 1.00 0.00 C ATOM 324 CE LYS A 74 -14.180 2.512 -18.943 1.00 0.00 C ATOM 325 NZ LYS A 74 -14.414 3.212 -17.660 1.00 0.00 N ATOM 0 H LYS A 74 -8.199 2.651 -17.384 1.00 0.00 H new ATOM 0 HA LYS A 74 -9.688 0.831 -19.220 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -10.124 3.627 -18.343 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.362 3.285 -20.045 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -11.663 1.134 -18.991 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -11.882 2.263 -17.669 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -12.676 3.965 -19.473 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -12.761 2.598 -20.566 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -14.962 2.775 -19.655 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -14.237 1.434 -18.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -15.423 3.157 -17.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -13.850 2.762 -16.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -14.134 4.209 -17.753 1.00 0.00 H new ATOM 339 N PHE A 75 -7.234 2.933 -19.768 1.00 0.00 N ATOM 340 CA PHE A 75 -6.146 3.240 -20.680 1.00 0.00 C ATOM 341 C PHE A 75 -4.804 3.261 -19.945 1.00 0.00 C ATOM 342 O PHE A 75 -4.694 3.834 -18.862 1.00 0.00 O ATOM 343 CB PHE A 75 -6.421 4.632 -21.253 1.00 0.00 C ATOM 344 CG PHE A 75 -7.148 4.618 -22.599 1.00 0.00 C ATOM 345 CD1 PHE A 75 -8.429 4.166 -22.676 1.00 0.00 C ATOM 346 CD2 PHE A 75 -6.513 5.056 -23.719 1.00 0.00 C ATOM 347 CE1 PHE A 75 -9.103 4.153 -23.925 1.00 0.00 C ATOM 348 CE2 PHE A 75 -7.188 5.043 -24.969 1.00 0.00 C ATOM 349 CZ PHE A 75 -8.469 4.592 -25.045 1.00 0.00 C ATOM 0 H PHE A 75 -7.243 3.489 -18.913 1.00 0.00 H new ATOM 0 HA PHE A 75 -6.091 2.482 -21.461 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -7.016 5.198 -20.536 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -5.474 5.160 -21.368 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -8.933 3.817 -21.787 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -5.496 5.414 -23.658 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -10.120 3.794 -23.986 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -6.684 5.391 -25.859 1.00 0.00 H new ATOM 0 HZ PHE A 75 -8.983 4.583 -25.995 1.00 0.00 H new ATOM 359 N ASP A 76 -3.817 2.629 -20.563 1.00 0.00 N ATOM 360 CA ASP A 76 -2.487 2.568 -19.981 1.00 0.00 C ATOM 361 C ASP A 76 -1.470 3.116 -20.984 1.00 0.00 C ATOM 362 O ASP A 76 -1.843 3.584 -22.059 1.00 0.00 O ATOM 363 CB ASP A 76 -2.096 1.126 -19.651 1.00 0.00 C ATOM 364 CG ASP A 76 -2.082 0.171 -20.846 1.00 0.00 C ATOM 365 OD1 ASP A 76 -3.189 -0.221 -21.272 1.00 0.00 O ATOM 366 OD2 ASP A 76 -0.963 -0.146 -21.305 1.00 0.00 O ATOM 0 H ASP A 76 -3.912 2.155 -21.461 1.00 0.00 H new ATOM 0 HA ASP A 76 -2.492 3.159 -19.065 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -1.106 1.129 -19.196 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -2.789 0.739 -18.904 1.00 0.00 H new ATOM 371 N LYS A 77 -0.205 3.039 -20.598 1.00 0.00 N ATOM 372 CA LYS A 77 0.868 3.521 -21.451 1.00 0.00 C ATOM 373 C LYS A 77 0.524 3.227 -22.912 1.00 0.00 C ATOM 374 O LYS A 77 -0.170 2.255 -23.206 1.00 0.00 O ATOM 375 CB LYS A 77 2.210 2.937 -21.005 1.00 0.00 C ATOM 376 CG LYS A 77 2.811 3.755 -19.860 1.00 0.00 C ATOM 377 CD LYS A 77 3.669 2.874 -18.949 1.00 0.00 C ATOM 378 CE LYS A 77 5.059 2.654 -19.549 1.00 0.00 C ATOM 379 NZ LYS A 77 5.877 1.799 -18.661 1.00 0.00 N ATOM 0 H LYS A 77 0.101 2.650 -19.706 1.00 0.00 H new ATOM 0 HA LYS A 77 0.971 4.602 -21.359 1.00 0.00 H new ATOM 0 HB2 LYS A 77 2.073 1.904 -20.686 1.00 0.00 H new ATOM 0 HB3 LYS A 77 2.902 2.921 -21.847 1.00 0.00 H new ATOM 0 HG2 LYS A 77 3.418 4.564 -20.266 1.00 0.00 H new ATOM 0 HG3 LYS A 77 2.012 4.216 -19.279 1.00 0.00 H new ATOM 0 HD2 LYS A 77 3.762 3.341 -17.968 1.00 0.00 H new ATOM 0 HD3 LYS A 77 3.178 1.913 -18.799 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.968 2.188 -20.530 1.00 0.00 H new ATOM 0 HE3 LYS A 77 5.554 3.614 -19.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 6.579 2.385 -18.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.261 1.333 -17.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.367 1.078 -19.228 1.00 0.00 H new ATOM 393 N ASP A 78 1.026 4.084 -23.789 1.00 0.00 N ATOM 394 CA ASP A 78 0.781 3.928 -25.213 1.00 0.00 C ATOM 395 C ASP A 78 -0.723 4.014 -25.479 1.00 0.00 C ATOM 396 O ASP A 78 -1.185 3.674 -26.567 1.00 0.00 O ATOM 397 CB ASP A 78 1.272 2.567 -25.710 1.00 0.00 C ATOM 398 CG ASP A 78 0.714 2.135 -27.068 1.00 0.00 C ATOM 399 OD1 ASP A 78 1.347 2.497 -28.083 1.00 0.00 O ATOM 400 OD2 ASP A 78 -0.333 1.452 -27.060 1.00 0.00 O ATOM 0 H ASP A 78 1.601 4.889 -23.541 1.00 0.00 H new ATOM 0 HA ASP A 78 1.318 4.719 -25.737 1.00 0.00 H new ATOM 0 HB2 ASP A 78 2.360 2.590 -25.772 1.00 0.00 H new ATOM 0 HB3 ASP A 78 1.011 1.811 -24.970 1.00 0.00 H new ATOM 405 N GLY A 79 -1.446 4.471 -24.467 1.00 0.00 N ATOM 406 CA GLY A 79 -2.888 4.607 -24.578 1.00 0.00 C ATOM 407 C GLY A 79 -3.540 3.265 -24.920 1.00 0.00 C ATOM 408 O GLY A 79 -4.454 3.207 -25.742 1.00 0.00 O ATOM 0 H GLY A 79 -1.059 4.752 -23.566 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -3.295 4.985 -23.640 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -3.130 5.340 -25.348 1.00 0.00 H new ATOM 412 N ASN A 80 -3.045 2.221 -24.273 1.00 0.00 N ATOM 413 CA ASN A 80 -3.568 0.884 -24.498 1.00 0.00 C ATOM 414 C ASN A 80 -4.823 0.682 -23.647 1.00 0.00 C ATOM 415 O ASN A 80 -4.841 1.032 -22.468 1.00 0.00 O ATOM 416 CB ASN A 80 -2.547 -0.182 -24.096 1.00 0.00 C ATOM 417 CG ASN A 80 -1.574 -0.470 -25.242 1.00 0.00 C ATOM 418 OD1 ASN A 80 -1.922 -1.058 -26.252 1.00 0.00 O ATOM 419 ND2 ASN A 80 -0.340 -0.024 -25.028 1.00 0.00 N ATOM 0 H ASN A 80 -2.287 2.273 -23.593 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.794 0.785 -25.560 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.993 0.153 -23.219 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -3.065 -1.099 -23.815 1.00 0.00 H new ATOM 0 HD21 ASN A 80 0.383 -0.167 -25.733 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.117 0.461 -24.159 1.00 0.00 H new ATOM 426 N PRO A 81 -5.869 0.102 -24.294 1.00 0.00 N ATOM 427 CA PRO A 81 -7.125 -0.151 -23.609 1.00 0.00 C ATOM 428 C PRO A 81 -7.003 -1.348 -22.663 1.00 0.00 C ATOM 429 O PRO A 81 -7.011 -2.496 -23.105 1.00 0.00 O ATOM 430 CB PRO A 81 -8.140 -0.373 -24.719 1.00 0.00 C ATOM 431 CG PRO A 81 -7.332 -0.696 -25.965 1.00 0.00 C ATOM 432 CD PRO A 81 -5.884 -0.326 -25.690 1.00 0.00 C ATOM 0 HA PRO A 81 -7.429 0.677 -22.968 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -8.818 -1.190 -24.471 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -8.753 0.515 -24.871 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -7.416 -1.755 -26.210 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -7.712 -0.139 -26.822 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -5.221 -1.176 -25.851 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -5.546 0.471 -26.352 1.00 0.00 H new ATOM 440 N LEU A 82 -6.891 -1.038 -21.380 1.00 0.00 N ATOM 441 CA LEU A 82 -6.767 -2.073 -20.368 1.00 0.00 C ATOM 442 C LEU A 82 -7.703 -3.233 -20.714 1.00 0.00 C ATOM 443 O LEU A 82 -8.662 -3.059 -21.464 1.00 0.00 O ATOM 444 CB LEU A 82 -7.000 -1.489 -18.973 1.00 0.00 C ATOM 445 CG LEU A 82 -5.770 -0.903 -18.277 1.00 0.00 C ATOM 446 CD1 LEU A 82 -4.561 -1.828 -18.431 1.00 0.00 C ATOM 447 CD2 LEU A 82 -5.476 0.511 -18.780 1.00 0.00 C ATOM 0 H LEU A 82 -6.884 -0.084 -21.018 1.00 0.00 H new ATOM 0 HA LEU A 82 -5.753 -2.474 -20.355 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.756 -0.708 -19.050 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.414 -2.272 -18.338 1.00 0.00 H new ATOM 0 HG LEU A 82 -5.985 -0.827 -17.211 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.700 -1.388 -17.927 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -4.786 -2.797 -17.986 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.335 -1.958 -19.489 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -4.597 0.904 -18.269 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -5.290 0.484 -19.854 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -6.332 1.155 -18.577 1.00 0.00 H new