USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 160:sc= 0.134 USER MOD Set 1.2: A 61 CYS SG : rot -63:sc= -0.918 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -3.25! K(o=-6.9!,f=-13) USER MOD Set 1.4: A 71 CYS SG : rot 64:sc= -2.85 USER MOD Single : A 62 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.211) 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+ 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= -3.58! K(o=-3.6!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 4.942 -8.194 -3.120 1.00 0.00 N ATOM 37 CA LEU A 57 4.980 -9.467 -3.821 1.00 0.00 C ATOM 38 C LEU A 57 3.567 -10.049 -3.889 1.00 0.00 C ATOM 39 O LEU A 57 2.842 -10.048 -2.895 1.00 0.00 O ATOM 40 CB LEU A 57 6.001 -10.404 -3.173 1.00 0.00 C ATOM 41 CG LEU A 57 6.406 -11.628 -3.998 1.00 0.00 C ATOM 42 CD1 LEU A 57 6.915 -11.214 -5.380 1.00 0.00 C ATOM 43 CD2 LEU A 57 7.426 -12.484 -3.244 1.00 0.00 C ATOM 0 HA LEU A 57 5.317 -9.327 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 57 6.899 -9.830 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 57 5.595 -10.749 -2.222 1.00 0.00 H new ATOM 0 HG LEU A 57 5.520 -12.244 -4.153 1.00 0.00 H new ATOM 0 HD11 LEU A 57 7.196 -12.102 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 57 6.128 -10.679 -5.912 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.784 -10.565 -5.268 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.697 -13.347 -3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 57 8.317 -11.891 -3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 57 6.991 -12.824 -2.304 1.00 0.00 H new ATOM 55 N CYS A 58 3.218 -10.534 -5.072 1.00 0.00 N ATOM 56 CA CYS A 58 1.904 -11.118 -5.283 1.00 0.00 C ATOM 57 C CYS A 58 1.917 -12.542 -4.724 1.00 0.00 C ATOM 58 O CYS A 58 2.609 -13.413 -5.249 1.00 0.00 O ATOM 59 CB CYS A 58 1.502 -11.088 -6.759 1.00 0.00 C ATOM 60 SG CYS A 58 -0.217 -11.686 -6.951 1.00 0.00 S ATOM 0 H CYS A 58 3.822 -10.534 -5.894 1.00 0.00 H new ATOM 0 HA CYS A 58 1.152 -10.529 -4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 58 1.588 -10.073 -7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 58 2.180 -11.711 -7.342 1.00 0.00 H new ATOM 0 HG CYS A 58 -0.693 -11.281 -8.091 1.00 0.00 H new ATOM 65 N PRO A 59 1.122 -12.741 -3.638 1.00 0.00 N ATOM 66 CA PRO A 59 1.035 -14.045 -3.003 1.00 0.00 C ATOM 67 C PRO A 59 0.191 -15.008 -3.840 1.00 0.00 C ATOM 68 O PRO A 59 -0.048 -16.144 -3.433 1.00 0.00 O ATOM 69 CB PRO A 59 0.442 -13.774 -1.630 1.00 0.00 C ATOM 70 CG PRO A 59 -0.211 -12.404 -1.720 1.00 0.00 C ATOM 71 CD PRO A 59 0.288 -11.733 -2.990 1.00 0.00 C ATOM 0 HA PRO A 59 2.004 -14.535 -2.914 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -0.288 -14.538 -1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.215 -13.789 -0.861 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.297 -12.499 -1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 59 0.041 -11.803 -0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.541 -11.433 -3.631 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.859 -10.832 -2.764 1.00 0.00 H new ATOM 79 N ARG A 60 -0.237 -14.518 -4.994 1.00 0.00 N ATOM 80 CA ARG A 60 -1.049 -15.322 -5.892 1.00 0.00 C ATOM 81 C ARG A 60 -0.180 -15.926 -6.997 1.00 0.00 C ATOM 82 O ARG A 60 0.042 -17.136 -7.025 1.00 0.00 O ATOM 83 CB ARG A 60 -2.160 -14.484 -6.528 1.00 0.00 C ATOM 84 CG ARG A 60 -3.537 -14.939 -6.042 1.00 0.00 C ATOM 85 CD ARG A 60 -4.303 -15.655 -7.156 1.00 0.00 C ATOM 86 NE ARG A 60 -5.183 -16.695 -6.577 1.00 0.00 N ATOM 87 CZ ARG A 60 -6.064 -17.413 -7.286 1.00 0.00 C ATOM 88 NH1 ARG A 60 -6.189 -17.208 -8.605 1.00 0.00 N ATOM 89 NH2 ARG A 60 -6.821 -18.336 -6.677 1.00 0.00 N ATOM 0 H ARG A 60 -0.037 -13.575 -5.328 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.502 -16.120 -5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.013 -13.432 -6.282 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.108 -14.568 -7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.423 -15.606 -5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.109 -14.077 -5.699 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.898 -14.936 -7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.602 -16.109 -7.857 1.00 0.00 H new ATOM 0 HE ARG A 60 -5.114 -16.876 -5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.613 -16.505 -9.069 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.860 -17.755 -9.145 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.726 -18.492 -5.673 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.492 -18.883 -7.217 1.00 0.00 H new ATOM 103 N CYS A 61 0.289 -15.057 -7.880 1.00 0.00 N ATOM 104 CA CYS A 61 1.129 -15.490 -8.983 1.00 0.00 C ATOM 105 C CYS A 61 2.550 -15.695 -8.454 1.00 0.00 C ATOM 106 O CYS A 61 3.270 -16.575 -8.922 1.00 0.00 O ATOM 107 CB CYS A 61 1.091 -14.497 -10.146 1.00 0.00 C ATOM 108 SG CYS A 61 1.736 -12.872 -9.604 1.00 0.00 S ATOM 0 H CYS A 61 0.103 -14.054 -7.854 1.00 0.00 H new ATOM 0 HA CYS A 61 0.752 -16.432 -9.382 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.686 -14.875 -10.977 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.069 -14.389 -10.509 1.00 0.00 H new ATOM 0 HG CYS A 61 0.965 -12.386 -8.677 1.00 0.00 H new ATOM 113 N LYS A 62 2.911 -14.866 -7.485 1.00 0.00 N ATOM 114 CA LYS A 62 4.233 -14.945 -6.887 1.00 0.00 C ATOM 115 C LYS A 62 5.291 -14.906 -7.991 1.00 0.00 C ATOM 116 O LYS A 62 6.355 -15.508 -7.859 1.00 0.00 O ATOM 117 CB LYS A 62 4.338 -16.173 -5.979 1.00 0.00 C ATOM 118 CG LYS A 62 4.453 -17.456 -6.804 1.00 0.00 C ATOM 119 CD LYS A 62 5.151 -18.560 -6.006 1.00 0.00 C ATOM 120 CE LYS A 62 4.923 -19.929 -6.649 1.00 0.00 C ATOM 121 NZ LYS A 62 3.907 -20.694 -5.892 1.00 0.00 N ATOM 0 H LYS A 62 2.311 -14.137 -7.099 1.00 0.00 H new ATOM 0 HA LYS A 62 4.411 -14.084 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.207 -16.076 -5.328 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.461 -16.229 -5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.460 -17.791 -7.103 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.010 -17.256 -7.719 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.220 -18.354 -5.951 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.775 -18.568 -4.983 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.597 -19.803 -7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.860 -20.485 -6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.640 -21.543 -6.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.300 -20.977 -4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.066 -20.101 -5.742 1.00 0.00 H new ATOM 135 N LYS A 63 4.962 -14.190 -9.057 1.00 0.00 N ATOM 136 CA LYS A 63 5.871 -14.064 -10.183 1.00 0.00 C ATOM 137 C LYS A 63 6.129 -12.581 -10.461 1.00 0.00 C ATOM 138 O LYS A 63 6.429 -12.201 -11.592 1.00 0.00 O ATOM 139 CB LYS A 63 5.334 -14.832 -11.393 1.00 0.00 C ATOM 140 CG LYS A 63 5.527 -16.339 -11.215 1.00 0.00 C ATOM 141 CD LYS A 63 5.312 -17.079 -12.536 1.00 0.00 C ATOM 142 CE LYS A 63 5.757 -18.539 -12.425 1.00 0.00 C ATOM 143 NZ LYS A 63 5.305 -19.310 -13.606 1.00 0.00 N ATOM 0 H LYS A 63 4.079 -13.692 -9.164 1.00 0.00 H new ATOM 0 HA LYS A 63 6.834 -14.517 -9.948 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.275 -14.611 -11.528 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.847 -14.500 -12.296 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.531 -16.539 -10.841 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.828 -16.713 -10.467 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.259 -17.036 -12.814 1.00 0.00 H new ATOM 0 HD3 LYS A 63 5.871 -16.584 -13.330 1.00 0.00 H new ATOM 0 HE2 LYS A 63 6.843 -18.589 -12.344 1.00 0.00 H new ATOM 0 HE3 LYS A 63 5.349 -18.982 -11.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 5.615 -20.298 -13.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.267 -19.277 -13.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 5.715 -18.897 -14.468 1.00 0.00 H new ATOM 157 N GLY A 64 6.001 -11.784 -9.411 1.00 0.00 N ATOM 158 CA GLY A 64 6.217 -10.352 -9.527 1.00 0.00 C ATOM 159 C GLY A 64 5.559 -9.602 -8.367 1.00 0.00 C ATOM 160 O GLY A 64 4.788 -10.183 -7.606 1.00 0.00 O ATOM 0 H GLY A 64 5.750 -12.103 -8.475 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.286 -10.142 -9.540 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.810 -9.995 -10.473 1.00 0.00 H new ATOM 164 N TYR A 65 5.889 -8.323 -8.269 1.00 0.00 N ATOM 165 CA TYR A 65 5.340 -7.487 -7.215 1.00 0.00 C ATOM 166 C TYR A 65 4.171 -6.646 -7.734 1.00 0.00 C ATOM 167 O TYR A 65 4.351 -5.800 -8.608 1.00 0.00 O ATOM 168 CB TYR A 65 6.472 -6.554 -6.783 1.00 0.00 C ATOM 169 CG TYR A 65 7.451 -7.181 -5.789 1.00 0.00 C ATOM 170 CD1 TYR A 65 8.352 -8.136 -6.217 1.00 0.00 C ATOM 171 CD2 TYR A 65 7.434 -6.792 -4.465 1.00 0.00 C ATOM 172 CE1 TYR A 65 9.274 -8.726 -5.281 1.00 0.00 C ATOM 173 CE2 TYR A 65 8.356 -7.383 -3.530 1.00 0.00 C ATOM 174 CZ TYR A 65 9.230 -8.321 -3.984 1.00 0.00 C ATOM 175 OH TYR A 65 10.101 -8.878 -3.100 1.00 0.00 O ATOM 0 H TYR A 65 6.530 -7.845 -8.902 1.00 0.00 H new ATOM 0 HA TYR A 65 4.968 -8.100 -6.394 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.023 -6.235 -7.668 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.040 -5.659 -6.336 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.365 -8.440 -7.253 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.730 -6.045 -4.130 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.984 -9.473 -5.602 1.00 0.00 H new ATOM 0 HE2 TYR A 65 8.354 -7.088 -2.491 1.00 0.00 H new ATOM 0 HH TYR A 65 9.956 -8.492 -2.211 1.00 0.00 H new ATOM 185 N HIS A 66 3.000 -6.909 -7.173 1.00 0.00 N ATOM 186 CA HIS A 66 1.802 -6.188 -7.569 1.00 0.00 C ATOM 187 C HIS A 66 0.620 -6.647 -6.713 1.00 0.00 C ATOM 188 O HIS A 66 0.637 -7.749 -6.166 1.00 0.00 O ATOM 189 CB HIS A 66 1.545 -6.343 -9.069 1.00 0.00 C ATOM 190 CG HIS A 66 1.354 -7.773 -9.514 1.00 0.00 C ATOM 191 ND1 HIS A 66 2.149 -8.371 -10.476 1.00 0.00 N ATOM 192 CD2 HIS A 66 0.452 -8.717 -9.119 1.00 0.00 C ATOM 193 CE1 HIS A 66 1.735 -9.618 -10.645 1.00 0.00 C ATOM 194 NE2 HIS A 66 0.682 -9.831 -9.803 1.00 0.00 N ATOM 0 H HIS A 66 2.855 -7.611 -6.448 1.00 0.00 H new ATOM 0 HA HIS A 66 1.940 -5.121 -7.392 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.658 -5.768 -9.337 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.382 -5.911 -9.617 1.00 0.00 H new ATOM 0 HD1 HIS A 66 2.922 -7.927 -10.971 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.319 -8.581 -8.375 1.00 0.00 H new ATOM 0 HE1 HIS A 66 2.157 -10.340 -11.329 1.00 0.00 H new ATOM 202 N TRP A 67 -0.377 -5.780 -6.625 1.00 0.00 N ATOM 203 CA TRP A 67 -1.566 -6.083 -5.845 1.00 0.00 C ATOM 204 C TRP A 67 -2.377 -7.132 -6.608 1.00 0.00 C ATOM 205 O TRP A 67 -2.337 -7.180 -7.837 1.00 0.00 O ATOM 206 CB TRP A 67 -2.363 -4.812 -5.545 1.00 0.00 C ATOM 207 CG TRP A 67 -1.706 -3.894 -4.512 1.00 0.00 C ATOM 208 CD1 TRP A 67 -0.789 -2.940 -4.722 1.00 0.00 C ATOM 209 CD2 TRP A 67 -1.954 -3.883 -3.090 1.00 0.00 C ATOM 210 NE1 TRP A 67 -0.429 -2.317 -3.544 1.00 0.00 N ATOM 211 CE2 TRP A 67 -1.160 -2.908 -2.521 1.00 0.00 C ATOM 212 CE3 TRP A 67 -2.820 -4.670 -2.312 1.00 0.00 C ATOM 213 CZ2 TRP A 67 -1.154 -2.630 -1.149 1.00 0.00 C ATOM 214 CZ3 TRP A 67 -2.802 -4.380 -0.942 1.00 0.00 C ATOM 215 CH2 TRP A 67 -2.009 -3.402 -0.353 1.00 0.00 C ATOM 0 H TRP A 67 -0.387 -4.867 -7.081 1.00 0.00 H new ATOM 0 HA TRP A 67 -1.295 -6.493 -4.872 1.00 0.00 H new ATOM 0 HB2 TRP A 67 -2.504 -4.256 -6.472 1.00 0.00 H new ATOM 0 HB3 TRP A 67 -3.354 -5.093 -5.188 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -0.383 -2.690 -5.691 1.00 0.00 H new ATOM 0 HE1 TRP A 67 0.249 -1.562 -3.443 1.00 0.00 H new ATOM 0 HE3 TRP A 67 -3.450 -5.438 -2.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.524 -1.861 -0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 -3.450 -4.957 -0.298 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -2.052 -3.238 0.714 1.00 0.00 H new ATOM 226 N LYS A 68 -3.095 -7.946 -5.849 1.00 0.00 N ATOM 227 CA LYS A 68 -3.915 -8.991 -6.438 1.00 0.00 C ATOM 228 C LYS A 68 -4.770 -8.392 -7.557 1.00 0.00 C ATOM 229 O LYS A 68 -4.771 -8.896 -8.679 1.00 0.00 O ATOM 230 CB LYS A 68 -4.728 -9.707 -5.358 1.00 0.00 C ATOM 231 CG LYS A 68 -3.818 -10.243 -4.251 1.00 0.00 C ATOM 232 CD LYS A 68 -4.343 -9.847 -2.870 1.00 0.00 C ATOM 233 CE LYS A 68 -3.190 -9.616 -1.891 1.00 0.00 C ATOM 234 NZ LYS A 68 -3.411 -10.376 -0.641 1.00 0.00 N ATOM 0 H LYS A 68 -3.126 -7.903 -4.830 1.00 0.00 H new ATOM 0 HA LYS A 68 -3.287 -9.758 -6.892 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -5.458 -9.019 -4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -5.287 -10.530 -5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -3.754 -11.329 -4.322 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -2.808 -9.855 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -4.943 -8.941 -2.951 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -4.998 -10.630 -2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -2.250 -9.923 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -3.103 -8.553 -1.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.619 -10.208 0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -4.298 -10.064 -0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -3.471 -11.391 -0.858 1.00 0.00 H new ATOM 248 N SER A 69 -5.476 -7.326 -7.212 1.00 0.00 N ATOM 249 CA SER A 69 -6.333 -6.653 -8.173 1.00 0.00 C ATOM 250 C SER A 69 -5.486 -6.028 -9.283 1.00 0.00 C ATOM 251 O SER A 69 -5.964 -5.833 -10.399 1.00 0.00 O ATOM 252 CB SER A 69 -7.190 -5.583 -7.493 1.00 0.00 C ATOM 253 OG SER A 69 -7.727 -4.654 -8.430 1.00 0.00 O ATOM 0 H SER A 69 -5.472 -6.911 -6.280 1.00 0.00 H new ATOM 0 HA SER A 69 -7.003 -7.393 -8.610 1.00 0.00 H new ATOM 0 HB2 SER A 69 -8.005 -6.062 -6.950 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.588 -5.049 -6.758 1.00 0.00 H new ATOM 0 HG SER A 69 -8.269 -3.988 -7.957 1.00 0.00 H new ATOM 259 N GLU A 70 -4.242 -5.730 -8.937 1.00 0.00 N ATOM 260 CA GLU A 70 -3.323 -5.131 -9.890 1.00 0.00 C ATOM 261 C GLU A 70 -2.635 -6.217 -10.719 1.00 0.00 C ATOM 262 O GLU A 70 -1.980 -5.920 -11.717 1.00 0.00 O ATOM 263 CB GLU A 70 -2.294 -4.249 -9.179 1.00 0.00 C ATOM 264 CG GLU A 70 -2.935 -2.955 -8.676 1.00 0.00 C ATOM 265 CD GLU A 70 -2.824 -1.844 -9.723 1.00 0.00 C ATOM 266 OE1 GLU A 70 -1.785 -1.149 -9.704 1.00 0.00 O ATOM 267 OE2 GLU A 70 -3.779 -1.717 -10.519 1.00 0.00 O ATOM 0 H GLU A 70 -3.849 -5.892 -8.010 1.00 0.00 H new ATOM 0 HA GLU A 70 -3.894 -4.494 -10.565 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -1.860 -4.794 -8.341 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -1.478 -4.013 -9.862 1.00 0.00 H new ATOM 0 HG2 GLU A 70 -3.984 -3.133 -8.439 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -2.449 -2.639 -7.753 1.00 0.00 H new ATOM 274 N CYS A 71 -2.808 -7.454 -10.276 1.00 0.00 N ATOM 275 CA CYS A 71 -2.212 -8.586 -10.965 1.00 0.00 C ATOM 276 C CYS A 71 -2.575 -8.491 -12.448 1.00 0.00 C ATOM 277 O CYS A 71 -3.752 -8.509 -12.805 1.00 0.00 O ATOM 278 CB CYS A 71 -2.654 -9.917 -10.353 1.00 0.00 C ATOM 279 SG CYS A 71 -1.735 -11.297 -11.127 1.00 0.00 S ATOM 0 H CYS A 71 -3.352 -7.697 -9.448 1.00 0.00 H new ATOM 0 HA CYS A 71 -1.128 -8.553 -10.855 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -2.477 -9.909 -9.278 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -3.725 -10.056 -10.498 1.00 0.00 H new ATOM 0 HG CYS A 71 -0.468 -11.177 -10.863 1.00 0.00 H new ATOM 284 N LYS A 72 -1.542 -8.391 -13.272 1.00 0.00 N ATOM 285 CA LYS A 72 -1.737 -8.293 -14.708 1.00 0.00 C ATOM 286 C LYS A 72 -1.261 -9.586 -15.373 1.00 0.00 C ATOM 287 O LYS A 72 -1.154 -9.657 -16.596 1.00 0.00 O ATOM 288 CB LYS A 72 -1.061 -7.035 -15.257 1.00 0.00 C ATOM 289 CG LYS A 72 0.456 -7.101 -15.068 1.00 0.00 C ATOM 290 CD LYS A 72 0.983 -5.823 -14.412 1.00 0.00 C ATOM 291 CE LYS A 72 2.272 -5.351 -15.089 1.00 0.00 C ATOM 292 NZ LYS A 72 3.427 -5.522 -14.180 1.00 0.00 N ATOM 0 H LYS A 72 -0.567 -8.376 -12.972 1.00 0.00 H new ATOM 0 HA LYS A 72 -2.796 -8.185 -14.941 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -1.295 -6.925 -16.316 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -1.456 -6.155 -14.750 1.00 0.00 H new ATOM 0 HG2 LYS A 72 0.712 -7.963 -14.452 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.940 -7.245 -16.034 1.00 0.00 H new ATOM 0 HD2 LYS A 72 0.227 -5.040 -14.474 1.00 0.00 H new ATOM 0 HD3 LYS A 72 1.169 -6.003 -13.353 1.00 0.00 H new ATOM 0 HE2 LYS A 72 2.436 -5.917 -16.006 1.00 0.00 H new ATOM 0 HE3 LYS A 72 2.178 -4.303 -15.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.293 -5.197 -14.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.275 -4.963 -13.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 3.526 -6.526 -13.929 1.00 0.00 H new ATOM 306 N SER A 73 -0.988 -10.578 -14.537 1.00 0.00 N ATOM 307 CA SER A 73 -0.526 -11.865 -15.028 1.00 0.00 C ATOM 308 C SER A 73 -1.703 -12.664 -15.591 1.00 0.00 C ATOM 309 O SER A 73 -2.859 -12.363 -15.297 1.00 0.00 O ATOM 310 CB SER A 73 0.174 -12.657 -13.922 1.00 0.00 C ATOM 311 OG SER A 73 1.582 -12.441 -13.920 1.00 0.00 O ATOM 0 H SER A 73 -1.078 -10.516 -13.523 1.00 0.00 H new ATOM 0 HA SER A 73 0.197 -11.688 -15.824 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.238 -12.370 -12.954 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.030 -13.720 -14.053 1.00 0.00 H new ATOM 0 HG SER A 73 1.992 -12.963 -13.199 1.00 0.00 H new ATOM 317 N LYS A 74 -1.368 -13.667 -16.389 1.00 0.00 N ATOM 318 CA LYS A 74 -2.384 -14.511 -16.995 1.00 0.00 C ATOM 319 C LYS A 74 -2.627 -15.729 -16.102 1.00 0.00 C ATOM 320 O LYS A 74 -3.761 -16.186 -15.964 1.00 0.00 O ATOM 321 CB LYS A 74 -1.995 -14.870 -18.431 1.00 0.00 C ATOM 322 CG LYS A 74 -3.147 -14.588 -19.397 1.00 0.00 C ATOM 323 CD LYS A 74 -2.841 -13.374 -20.277 1.00 0.00 C ATOM 324 CE LYS A 74 -3.256 -13.629 -21.727 1.00 0.00 C ATOM 325 NZ LYS A 74 -2.109 -13.418 -22.639 1.00 0.00 N ATOM 0 H LYS A 74 -0.408 -13.914 -16.630 1.00 0.00 H new ATOM 0 HA LYS A 74 -3.330 -13.975 -17.069 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.117 -14.296 -18.728 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -1.720 -15.923 -18.485 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -3.322 -15.462 -20.025 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -4.063 -14.412 -18.834 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.367 -12.500 -19.893 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -1.775 -13.149 -20.234 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -3.628 -14.648 -21.831 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -4.073 -12.962 -22.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.408 -13.595 -23.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -1.772 -12.438 -22.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.341 -14.072 -22.388 1.00 0.00 H new ATOM 339 N PHE A 75 -1.545 -16.221 -15.518 1.00 0.00 N ATOM 340 CA PHE A 75 -1.627 -17.377 -14.641 1.00 0.00 C ATOM 341 C PHE A 75 -0.952 -17.095 -13.297 1.00 0.00 C ATOM 342 O PHE A 75 -0.162 -16.160 -13.179 1.00 0.00 O ATOM 343 CB PHE A 75 -0.888 -18.521 -15.339 1.00 0.00 C ATOM 344 CG PHE A 75 -1.379 -18.802 -16.761 1.00 0.00 C ATOM 345 CD1 PHE A 75 -2.657 -19.216 -16.970 1.00 0.00 C ATOM 346 CD2 PHE A 75 -0.536 -18.639 -17.816 1.00 0.00 C ATOM 347 CE1 PHE A 75 -3.113 -19.477 -18.289 1.00 0.00 C ATOM 348 CE2 PHE A 75 -0.991 -18.900 -19.135 1.00 0.00 C ATOM 349 CZ PHE A 75 -2.270 -19.314 -19.344 1.00 0.00 C ATOM 0 H PHE A 75 -0.606 -15.840 -15.635 1.00 0.00 H new ATOM 0 HA PHE A 75 -2.671 -17.624 -14.448 1.00 0.00 H new ATOM 0 HB2 PHE A 75 0.176 -18.286 -15.373 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -0.996 -19.427 -14.743 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -3.326 -19.346 -16.132 1.00 0.00 H new ATOM 0 HD2 PHE A 75 0.480 -18.311 -17.650 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -4.129 -19.805 -18.455 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -0.322 -18.770 -19.973 1.00 0.00 H new ATOM 0 HZ PHE A 75 -2.616 -19.513 -20.348 1.00 0.00 H new ATOM 359 N ASP A 76 -1.288 -17.922 -12.318 1.00 0.00 N ATOM 360 CA ASP A 76 -0.725 -17.774 -10.987 1.00 0.00 C ATOM 361 C ASP A 76 -0.289 -19.145 -10.466 1.00 0.00 C ATOM 362 O ASP A 76 -0.386 -20.143 -11.179 1.00 0.00 O ATOM 363 CB ASP A 76 -1.757 -17.204 -10.012 1.00 0.00 C ATOM 364 CG ASP A 76 -3.088 -17.957 -9.967 1.00 0.00 C ATOM 365 OD1 ASP A 76 -3.760 -17.986 -11.021 1.00 0.00 O ATOM 366 OD2 ASP A 76 -3.404 -18.487 -8.880 1.00 0.00 O ATOM 0 H ASP A 76 -1.943 -18.697 -12.420 1.00 0.00 H new ATOM 0 HA ASP A 76 0.123 -17.092 -11.054 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -1.325 -17.199 -9.011 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -1.953 -16.166 -10.280 1.00 0.00 H new ATOM 371 N LYS A 77 0.182 -19.150 -9.228 1.00 0.00 N ATOM 372 CA LYS A 77 0.633 -20.382 -8.604 1.00 0.00 C ATOM 373 C LYS A 77 -0.276 -21.533 -9.041 1.00 0.00 C ATOM 374 O LYS A 77 -1.450 -21.321 -9.341 1.00 0.00 O ATOM 375 CB LYS A 77 0.723 -20.212 -7.086 1.00 0.00 C ATOM 376 CG LYS A 77 -0.670 -20.191 -6.453 1.00 0.00 C ATOM 377 CD LYS A 77 -0.657 -19.433 -5.124 1.00 0.00 C ATOM 378 CE LYS A 77 -1.835 -19.852 -4.243 1.00 0.00 C ATOM 379 NZ LYS A 77 -1.349 -20.483 -2.995 1.00 0.00 N ATOM 0 H LYS A 77 0.261 -18.320 -8.640 1.00 0.00 H new ATOM 0 HA LYS A 77 1.642 -20.629 -8.934 1.00 0.00 H new ATOM 0 HB2 LYS A 77 1.308 -21.027 -6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.247 -19.286 -6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.377 -19.721 -7.137 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.015 -21.212 -6.290 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.280 -19.625 -4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.703 -18.360 -5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.446 -18.981 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.473 -20.549 -4.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -2.161 -20.762 -2.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.785 -21.325 -3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.759 -19.806 -2.471 1.00 0.00 H new ATOM 393 N ASP A 78 0.302 -22.725 -9.063 1.00 0.00 N ATOM 394 CA ASP A 78 -0.442 -23.909 -9.459 1.00 0.00 C ATOM 395 C ASP A 78 -0.921 -23.747 -10.903 1.00 0.00 C ATOM 396 O ASP A 78 -1.755 -24.518 -11.374 1.00 0.00 O ATOM 397 CB ASP A 78 -1.672 -24.109 -8.572 1.00 0.00 C ATOM 398 CG ASP A 78 -2.739 -25.042 -9.147 1.00 0.00 C ATOM 399 OD1 ASP A 78 -3.621 -24.523 -9.865 1.00 0.00 O ATOM 400 OD2 ASP A 78 -2.650 -26.254 -8.856 1.00 0.00 O ATOM 0 H ASP A 78 1.276 -22.896 -8.813 1.00 0.00 H new ATOM 0 HA ASP A 78 0.218 -24.771 -9.359 1.00 0.00 H new ATOM 0 HB2 ASP A 78 -1.347 -24.503 -7.609 1.00 0.00 H new ATOM 0 HB3 ASP A 78 -2.126 -23.136 -8.381 1.00 0.00 H new ATOM 405 N GLY A 79 -0.372 -22.738 -11.565 1.00 0.00 N ATOM 406 CA GLY A 79 -0.733 -22.464 -12.945 1.00 0.00 C ATOM 407 C GLY A 79 -2.233 -22.189 -13.076 1.00 0.00 C ATOM 408 O GLY A 79 -2.869 -22.635 -14.030 1.00 0.00 O ATOM 0 H GLY A 79 0.320 -22.101 -11.171 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -0.169 -21.605 -13.308 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -0.459 -23.313 -13.572 1.00 0.00 H new ATOM 412 N ASN A 80 -2.754 -21.456 -12.103 1.00 0.00 N ATOM 413 CA ASN A 80 -4.167 -21.116 -12.097 1.00 0.00 C ATOM 414 C ASN A 80 -4.399 -19.906 -13.004 1.00 0.00 C ATOM 415 O ASN A 80 -3.521 -19.057 -13.150 1.00 0.00 O ATOM 416 CB ASN A 80 -4.639 -20.750 -10.689 1.00 0.00 C ATOM 417 CG ASN A 80 -5.012 -22.002 -9.892 1.00 0.00 C ATOM 418 OD1 ASN A 80 -5.999 -22.667 -10.159 1.00 0.00 O ATOM 419 ND2 ASN A 80 -4.170 -22.284 -8.903 1.00 0.00 N ATOM 0 H ASN A 80 -2.223 -21.088 -11.313 1.00 0.00 H new ATOM 0 HA ASN A 80 -4.725 -21.984 -12.450 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.852 -20.204 -10.168 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -5.500 -20.085 -10.752 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.332 -23.100 -8.313 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.362 -21.684 -8.734 1.00 0.00 H new ATOM 426 N PRO A 81 -5.619 -19.864 -13.605 1.00 0.00 N ATOM 427 CA PRO A 81 -5.978 -18.771 -14.493 1.00 0.00 C ATOM 428 C PRO A 81 -6.286 -17.499 -13.701 1.00 0.00 C ATOM 429 O PRO A 81 -7.357 -17.376 -13.110 1.00 0.00 O ATOM 430 CB PRO A 81 -7.171 -19.283 -15.283 1.00 0.00 C ATOM 431 CG PRO A 81 -7.725 -20.455 -14.490 1.00 0.00 C ATOM 432 CD PRO A 81 -6.684 -20.851 -13.455 1.00 0.00 C ATOM 0 HA PRO A 81 -5.165 -18.488 -15.162 1.00 0.00 H new ATOM 0 HB2 PRO A 81 -7.923 -18.503 -15.404 1.00 0.00 H new ATOM 0 HB3 PRO A 81 -6.872 -19.595 -16.284 1.00 0.00 H new ATOM 0 HG2 PRO A 81 -8.661 -20.179 -14.004 1.00 0.00 H new ATOM 0 HG3 PRO A 81 -7.944 -21.294 -15.151 1.00 0.00 H new ATOM 0 HD2 PRO A 81 -7.101 -20.834 -12.448 1.00 0.00 H new ATOM 0 HD3 PRO A 81 -6.315 -21.862 -13.631 1.00 0.00 H new ATOM 440 N LEU A 82 -5.327 -16.585 -13.714 1.00 0.00 N ATOM 441 CA LEU A 82 -5.482 -15.327 -13.005 1.00 0.00 C ATOM 442 C LEU A 82 -6.923 -14.836 -13.155 1.00 0.00 C ATOM 443 O LEU A 82 -7.281 -14.254 -14.178 1.00 0.00 O ATOM 444 CB LEU A 82 -4.435 -14.314 -13.473 1.00 0.00 C ATOM 445 CG LEU A 82 -3.499 -13.768 -12.393 1.00 0.00 C ATOM 446 CD1 LEU A 82 -4.242 -13.575 -11.070 1.00 0.00 C ATOM 447 CD2 LEU A 82 -2.267 -14.661 -12.234 1.00 0.00 C ATOM 0 H LEU A 82 -4.439 -16.691 -14.205 1.00 0.00 H new ATOM 0 HA LEU A 82 -5.302 -15.467 -11.939 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -3.828 -14.781 -14.249 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -4.953 -13.474 -13.935 1.00 0.00 H new ATOM 0 HG LEU A 82 -3.147 -12.786 -12.710 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.554 -13.186 -10.320 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -5.061 -12.869 -11.212 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.642 -14.532 -10.734 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -1.618 -14.251 -11.460 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -2.580 -15.666 -11.950 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -1.724 -14.703 -13.178 1.00 0.00 H new