USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 339 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 19 TYR OH : rot -22:sc= -0.238 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.302 K(o=-0.54,f=-1.4) USER MOD Set 2.1: A 17 THR OG1 : rot -28:sc= 0.97 USER MOD Set 2.2: A 18 LYS NZ :NH3+ -120:sc= 0.418 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=-0.0082) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 74:sc= 0.953 USER MOD Single : A 24 MET CE :methyl -143:sc= -0.262 (180deg=-0.957) USER MOD Single : A 25 SER OG : rot 51:sc= 1.02 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.048) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.856 K(o=-0.86,f=-1.6) USER MOD Single : A 36 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.019) USER MOD Single : A 38 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.012) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.03 K(o=-3,f=-0.85) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.182 USER MOD Single : A 46 ASN : amide:sc= -2.25! X(o=-2.2!,f=-2) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.051 -29.749 6.017 1.00 0.00 N ATOM 2 CA SER A 1 9.906 -28.957 6.561 1.00 0.00 C ATOM 3 C SER A 1 10.414 -27.714 7.246 1.00 0.00 C ATOM 4 O SER A 1 10.207 -27.520 8.443 1.00 0.00 O ATOM 5 CB SER A 1 9.121 -29.792 7.590 1.00 0.00 C ATOM 6 OG SER A 1 7.872 -29.172 7.873 1.00 0.00 O ATOM 0 H1 SER A 1 10.690 -30.604 5.547 1.00 0.00 H new ATOM 0 H2 SER A 1 11.577 -29.172 5.330 1.00 0.00 H new ATOM 0 H3 SER A 1 11.684 -30.023 6.795 1.00 0.00 H new ATOM 0 HA SER A 1 9.256 -28.686 5.729 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.957 -30.798 7.204 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.702 -29.893 8.507 1.00 0.00 H new ATOM 0 HG SER A 1 7.380 -29.711 8.527 1.00 0.00 H new ATOM 14 N SER A 2 11.102 -26.841 6.478 1.00 0.00 N ATOM 15 CA SER A 2 11.623 -25.624 7.054 1.00 0.00 C ATOM 16 C SER A 2 11.245 -24.506 6.133 1.00 0.00 C ATOM 17 O SER A 2 11.148 -24.690 4.920 1.00 0.00 O ATOM 18 CB SER A 2 13.156 -25.623 7.200 1.00 0.00 C ATOM 19 OG SER A 2 13.563 -26.662 8.080 1.00 0.00 O ATOM 0 H SER A 2 11.296 -26.968 5.485 1.00 0.00 H new ATOM 0 HA SER A 2 11.207 -25.520 8.056 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.622 -25.759 6.224 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.492 -24.659 7.582 1.00 0.00 H new ATOM 0 HG SER A 2 14.539 -26.655 8.165 1.00 0.00 H new ATOM 25 N THR A 3 11.021 -23.305 6.706 1.00 0.00 N ATOM 26 CA THR A 3 10.654 -22.175 5.896 1.00 0.00 C ATOM 27 C THR A 3 11.929 -21.649 5.275 1.00 0.00 C ATOM 28 O THR A 3 12.923 -21.406 5.956 1.00 0.00 O ATOM 29 CB THR A 3 10.023 -21.054 6.690 1.00 0.00 C ATOM 30 OG1 THR A 3 8.870 -21.533 7.374 1.00 0.00 O ATOM 31 CG2 THR A 3 9.634 -19.924 5.731 1.00 0.00 C ATOM 0 H THR A 3 11.091 -23.116 7.706 1.00 0.00 H new ATOM 0 HA THR A 3 9.918 -22.503 5.163 1.00 0.00 H new ATOM 0 HB THR A 3 10.733 -20.680 7.427 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.467 -20.802 7.888 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.178 -19.110 6.294 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.524 -19.557 5.220 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.923 -20.300 4.995 1.00 0.00 H new ATOM 39 N PRO A 4 11.892 -21.473 3.964 1.00 0.00 N ATOM 40 CA PRO A 4 13.046 -20.970 3.204 1.00 0.00 C ATOM 41 C PRO A 4 13.422 -19.574 3.591 1.00 0.00 C ATOM 42 O PRO A 4 14.519 -19.331 4.088 1.00 0.00 O ATOM 43 CB PRO A 4 12.578 -21.015 1.735 1.00 0.00 C ATOM 44 CG PRO A 4 11.066 -21.045 1.809 1.00 0.00 C ATOM 45 CD PRO A 4 10.729 -21.747 3.107 1.00 0.00 C ATOM 0 HA PRO A 4 13.938 -21.568 3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.929 -20.144 1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.966 -21.896 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.654 -20.036 1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.643 -21.576 0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.809 -21.359 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.585 -22.817 2.958 1.00 0.00 H new ATOM 53 N ASP A 5 12.507 -18.620 3.364 1.00 0.00 N ATOM 54 CA ASP A 5 12.789 -17.264 3.703 1.00 0.00 C ATOM 55 C ASP A 5 11.471 -16.529 3.748 1.00 0.00 C ATOM 56 O ASP A 5 10.499 -17.005 4.326 1.00 0.00 O ATOM 57 CB ASP A 5 13.695 -16.574 2.684 1.00 0.00 C ATOM 58 CG ASP A 5 14.386 -15.349 3.265 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.165 -15.515 4.238 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.140 -14.228 2.741 1.00 0.00 O ATOM 0 H ASP A 5 11.588 -18.782 2.953 1.00 0.00 H new ATOM 0 HA ASP A 5 13.312 -17.250 4.659 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.447 -17.280 2.332 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.104 -16.279 1.817 1.00 0.00 H new ATOM 65 N GLY A 6 11.430 -15.343 3.122 1.00 0.00 N ATOM 66 CA GLY A 6 10.213 -14.562 3.118 1.00 0.00 C ATOM 67 C GLY A 6 10.397 -13.452 2.121 1.00 0.00 C ATOM 68 O GLY A 6 9.440 -12.989 1.514 1.00 0.00 O ATOM 0 H GLY A 6 12.215 -14.922 2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.359 -15.183 2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.013 -14.158 4.110 1.00 0.00 H new ATOM 72 N THR A 7 11.660 -12.995 1.943 1.00 0.00 N ATOM 73 CA THR A 7 11.924 -11.927 0.991 1.00 0.00 C ATOM 74 C THR A 7 12.438 -12.585 -0.244 1.00 0.00 C ATOM 75 O THR A 7 12.199 -12.133 -1.358 1.00 0.00 O ATOM 76 CB THR A 7 12.968 -10.941 1.470 1.00 0.00 C ATOM 77 OG1 THR A 7 12.463 -10.194 2.572 1.00 0.00 O ATOM 78 CG2 THR A 7 13.326 -10.001 0.313 1.00 0.00 C ATOM 0 H THR A 7 12.480 -13.347 2.437 1.00 0.00 H new ATOM 0 HA THR A 7 11.005 -11.362 0.838 1.00 0.00 H new ATOM 0 HB THR A 7 13.860 -11.476 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.145 -9.560 2.877 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.078 -9.285 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.722 -10.583 -0.519 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.433 -9.466 -0.011 1.00 0.00 H new ATOM 86 N TRP A 8 13.164 -13.679 -0.052 1.00 0.00 N ATOM 87 CA TRP A 8 13.710 -14.411 -1.151 1.00 0.00 C ATOM 88 C TRP A 8 12.544 -14.923 -1.999 1.00 0.00 C ATOM 89 O TRP A 8 12.628 -14.974 -3.220 1.00 0.00 O ATOM 90 CB TRP A 8 14.540 -15.618 -0.673 1.00 0.00 C ATOM 91 CG TRP A 8 14.318 -16.865 -1.479 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.055 -17.351 -2.510 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.232 -17.800 -1.286 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.510 -18.504 -2.970 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.386 -18.794 -2.226 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.194 -17.834 -0.407 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.516 -19.833 -2.310 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.304 -18.882 -0.483 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.465 -19.872 -1.428 1.00 0.00 C ATOM 0 H TRP A 8 13.380 -14.068 0.866 1.00 0.00 H new ATOM 0 HA TRP A 8 14.367 -13.754 -1.721 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.598 -15.357 -0.709 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.298 -15.823 0.370 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.946 -16.887 -2.906 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.872 -19.065 -3.741 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.071 -17.057 0.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.647 -20.608 -3.051 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.472 -18.929 0.204 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.757 -20.686 -1.475 1.00 0.00 H new ATOM 110 N VAL A 9 11.442 -15.308 -1.337 1.00 0.00 N ATOM 111 CA VAL A 9 10.290 -15.824 -2.061 1.00 0.00 C ATOM 112 C VAL A 9 9.653 -14.684 -2.822 1.00 0.00 C ATOM 113 O VAL A 9 8.987 -14.898 -3.832 1.00 0.00 O ATOM 114 CB VAL A 9 9.251 -16.419 -1.164 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.677 -15.305 -0.281 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.198 -17.080 -2.035 1.00 0.00 C ATOM 0 H VAL A 9 11.333 -15.270 -0.324 1.00 0.00 H new ATOM 0 HA VAL A 9 10.650 -16.614 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 9 9.664 -17.181 -0.503 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.917 -15.720 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.476 -14.865 0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.229 -14.536 -0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.428 -17.522 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.746 -16.334 -2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.663 -17.859 -2.639 1.00 0.00 H new ATOM 126 N LYS A 10 9.846 -13.447 -2.348 1.00 0.00 N ATOM 127 CA LYS A 10 9.257 -12.313 -3.036 1.00 0.00 C ATOM 128 C LYS A 10 9.889 -12.246 -4.401 1.00 0.00 C ATOM 129 O LYS A 10 9.316 -11.706 -5.334 1.00 0.00 O ATOM 130 CB LYS A 10 9.498 -10.964 -2.332 1.00 0.00 C ATOM 131 CG LYS A 10 8.737 -10.847 -1.013 1.00 0.00 C ATOM 132 CD LYS A 10 8.984 -9.509 -0.310 1.00 0.00 C ATOM 133 CE LYS A 10 8.216 -9.390 1.007 1.00 0.00 C ATOM 134 NZ LYS A 10 8.495 -8.086 1.650 1.00 0.00 N ATOM 0 H LYS A 10 10.390 -13.218 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 10 8.178 -12.465 -3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.565 -10.842 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.196 -10.153 -2.995 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.670 -10.963 -1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.034 -11.661 -0.352 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.051 -9.395 -0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.691 -8.694 -0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.146 -9.490 0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.501 -10.201 1.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.967 -8.019 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.514 -8.005 1.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.201 -7.316 1.016 1.00 0.00 H new ATOM 148 N CYS A 11 11.108 -12.807 -4.528 1.00 0.00 N ATOM 149 CA CYS A 11 11.787 -12.802 -5.801 1.00 0.00 C ATOM 150 C CYS A 11 11.118 -13.836 -6.650 1.00 0.00 C ATOM 151 O CYS A 11 10.878 -13.626 -7.837 1.00 0.00 O ATOM 152 CB CYS A 11 13.284 -13.166 -5.692 1.00 0.00 C ATOM 153 SG CYS A 11 13.883 -13.998 -7.190 1.00 0.00 S ATOM 0 H CYS A 11 11.620 -13.257 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 11 11.731 -11.796 -6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.867 -12.261 -5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.439 -13.814 -4.829 1.00 0.00 H new ATOM 158 N ARG A 12 10.807 -14.991 -6.039 1.00 0.00 N ATOM 159 CA ARG A 12 10.165 -16.048 -6.756 1.00 0.00 C ATOM 160 C ARG A 12 8.897 -15.499 -7.318 1.00 0.00 C ATOM 161 O ARG A 12 8.565 -15.723 -8.473 1.00 0.00 O ATOM 162 CB ARG A 12 9.790 -17.218 -5.854 1.00 0.00 C ATOM 163 CG ARG A 12 10.991 -17.886 -5.238 1.00 0.00 C ATOM 164 CD ARG A 12 11.594 -18.942 -6.144 1.00 0.00 C ATOM 165 NE ARG A 12 12.673 -19.628 -5.399 1.00 0.00 N ATOM 166 CZ ARG A 12 13.105 -20.866 -5.798 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.528 -21.480 -6.871 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.110 -21.490 -5.116 1.00 0.00 N ATOM 0 H ARG A 12 10.997 -15.193 -5.058 1.00 0.00 H new ATOM 0 HA ARG A 12 10.854 -16.410 -7.519 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.130 -16.864 -5.062 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.228 -17.952 -6.432 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.745 -17.133 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.703 -18.344 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.832 -19.657 -6.454 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.990 -18.484 -7.051 1.00 0.00 H new ATOM 0 HE ARG A 12 13.096 -19.179 -4.587 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.773 -21.018 -7.378 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.851 -22.401 -7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.539 -21.035 -4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.432 -22.411 -5.412 1.00 0.00 H new ATOM 182 N HIS A 13 8.170 -14.761 -6.492 1.00 0.00 N ATOM 183 CA HIS A 13 6.908 -14.189 -6.923 1.00 0.00 C ATOM 184 C HIS A 13 7.195 -13.068 -7.911 1.00 0.00 C ATOM 185 O HIS A 13 6.482 -12.897 -8.895 1.00 0.00 O ATOM 186 CB HIS A 13 6.099 -13.599 -5.763 1.00 0.00 C ATOM 187 CG HIS A 13 4.933 -12.773 -6.206 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.790 -13.388 -6.710 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.783 -11.421 -6.207 1.00 0.00 C ATOM 190 CE1 HIS A 13 2.983 -12.382 -7.000 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.532 -11.183 -6.716 1.00 0.00 N ATOM 0 H HIS A 13 8.431 -14.547 -5.529 1.00 0.00 H new ATOM 0 HA HIS A 13 6.322 -14.992 -7.370 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.739 -14.411 -5.132 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.756 -12.984 -5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.501 -10.686 -5.875 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.995 -12.506 -7.418 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.098 -10.270 -6.854 1.00 0.00 H new ATOM 199 N ASP A 14 8.247 -12.285 -7.649 1.00 0.00 N ATOM 200 CA ASP A 14 8.578 -11.168 -8.536 1.00 0.00 C ATOM 201 C ASP A 14 8.826 -11.707 -9.934 1.00 0.00 C ATOM 202 O ASP A 14 8.233 -11.246 -10.892 1.00 0.00 O ATOM 203 CB ASP A 14 9.844 -10.405 -8.101 1.00 0.00 C ATOM 204 CG ASP A 14 9.951 -9.044 -8.775 1.00 0.00 C ATOM 205 OD1 ASP A 14 8.935 -8.298 -8.769 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.051 -8.731 -9.301 1.00 0.00 O ATOM 0 H ASP A 14 8.870 -12.400 -6.850 1.00 0.00 H new ATOM 0 HA ASP A 14 7.736 -10.477 -8.500 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.834 -10.274 -7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.726 -10.999 -8.342 1.00 0.00 H new ATOM 211 N CYS A 15 9.713 -12.706 -10.061 1.00 0.00 N ATOM 212 CA CYS A 15 10.012 -13.246 -11.385 1.00 0.00 C ATOM 213 C CYS A 15 8.814 -14.006 -11.847 1.00 0.00 C ATOM 214 O CYS A 15 8.584 -14.142 -13.036 1.00 0.00 O ATOM 215 CB CYS A 15 11.227 -14.212 -11.403 1.00 0.00 C ATOM 216 SG CYS A 15 12.790 -13.338 -11.042 1.00 0.00 S ATOM 0 H CYS A 15 10.218 -13.141 -9.289 1.00 0.00 H new ATOM 0 HA CYS A 15 10.260 -12.404 -12.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.074 -15.003 -10.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.296 -14.692 -12.379 1.00 0.00 H new ATOM 221 N PHE A 16 8.027 -14.524 -10.904 1.00 0.00 N ATOM 222 CA PHE A 16 6.856 -15.283 -11.272 1.00 0.00 C ATOM 223 C PHE A 16 5.932 -14.380 -12.030 1.00 0.00 C ATOM 224 O PHE A 16 5.442 -14.734 -13.086 1.00 0.00 O ATOM 225 CB PHE A 16 6.098 -15.818 -10.084 1.00 0.00 C ATOM 226 CG PHE A 16 4.923 -16.623 -10.452 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.068 -17.755 -11.221 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.668 -16.259 -10.028 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.976 -18.510 -11.555 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.575 -17.015 -10.367 1.00 0.00 C ATOM 231 CZ PHE A 16 2.729 -18.139 -11.128 1.00 0.00 C ATOM 0 H PHE A 16 8.183 -14.429 -9.901 1.00 0.00 H new ATOM 0 HA PHE A 16 7.195 -16.134 -11.863 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.770 -16.426 -9.478 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.776 -14.983 -9.462 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.049 -18.050 -11.563 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.541 -15.372 -9.424 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.098 -19.399 -12.156 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.591 -16.721 -10.032 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.868 -18.735 -11.393 1.00 0.00 H new ATOM 241 N THR A 17 5.677 -13.186 -11.490 1.00 0.00 N ATOM 242 CA THR A 17 4.773 -12.263 -12.161 1.00 0.00 C ATOM 243 C THR A 17 5.382 -11.904 -13.491 1.00 0.00 C ATOM 244 O THR A 17 4.680 -11.768 -14.486 1.00 0.00 O ATOM 245 CB THR A 17 4.543 -10.987 -11.395 1.00 0.00 C ATOM 246 OG1 THR A 17 5.781 -10.321 -11.152 1.00 0.00 O ATOM 247 CG2 THR A 17 3.863 -11.334 -10.072 1.00 0.00 C ATOM 0 H THR A 17 6.074 -12.846 -10.614 1.00 0.00 H new ATOM 0 HA THR A 17 3.809 -12.762 -12.257 1.00 0.00 H new ATOM 0 HB THR A 17 3.909 -10.318 -11.977 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.505 -10.980 -11.112 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.688 -10.421 -9.502 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.911 -11.826 -10.270 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.504 -12.003 -9.498 1.00 0.00 H new ATOM 255 N LYS A 18 6.714 -11.740 -13.523 1.00 0.00 N ATOM 256 CA LYS A 18 7.378 -11.399 -14.772 1.00 0.00 C ATOM 257 C LYS A 18 7.210 -12.566 -15.708 1.00 0.00 C ATOM 258 O LYS A 18 7.160 -12.401 -16.925 1.00 0.00 O ATOM 259 CB LYS A 18 8.886 -11.146 -14.614 1.00 0.00 C ATOM 260 CG LYS A 18 9.199 -9.729 -14.145 1.00 0.00 C ATOM 261 CD LYS A 18 8.150 -9.186 -13.183 1.00 0.00 C ATOM 262 CE LYS A 18 8.702 -8.104 -12.275 1.00 0.00 C ATOM 263 NZ LYS A 18 7.632 -7.557 -11.413 1.00 0.00 N ATOM 0 H LYS A 18 7.331 -11.837 -12.717 1.00 0.00 H new ATOM 0 HA LYS A 18 6.928 -10.478 -15.142 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.297 -11.860 -13.900 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.382 -11.327 -15.567 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.174 -9.718 -13.658 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.268 -9.071 -15.011 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.312 -8.785 -13.753 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.761 -10.003 -12.575 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.502 -8.512 -11.657 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.138 -7.305 -12.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.527 -6.538 -11.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.735 -8.040 -11.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.880 -7.708 -10.414 1.00 0.00 H new ATOM 277 N TYR A 19 7.122 -13.773 -15.141 1.00 0.00 N ATOM 278 CA TYR A 19 6.979 -14.951 -15.948 1.00 0.00 C ATOM 279 C TYR A 19 5.567 -15.005 -16.449 1.00 0.00 C ATOM 280 O TYR A 19 5.324 -15.212 -17.632 1.00 0.00 O ATOM 281 CB TYR A 19 7.248 -16.225 -15.177 1.00 0.00 C ATOM 282 CG TYR A 19 6.544 -17.404 -15.715 1.00 0.00 C ATOM 283 CD1 TYR A 19 6.959 -17.992 -16.886 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.461 -17.921 -15.053 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.300 -19.083 -17.383 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.802 -19.012 -15.550 1.00 0.00 C ATOM 287 CZ TYR A 19 5.221 -19.594 -16.715 1.00 0.00 C ATOM 288 OH TYR A 19 4.543 -20.723 -17.225 1.00 0.00 O ATOM 0 H TYR A 19 7.149 -13.942 -14.135 1.00 0.00 H new ATOM 0 HA TYR A 19 7.707 -14.888 -16.757 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.320 -16.421 -15.179 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.953 -16.079 -14.138 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.810 -17.591 -17.417 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.126 -17.464 -14.133 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.632 -19.541 -18.303 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.950 -19.414 -15.022 1.00 0.00 H new ATOM 0 HH TYR A 19 4.718 -20.803 -18.186 1.00 0.00 H new ATOM 298 N LYS A 20 4.609 -14.834 -15.542 1.00 0.00 N ATOM 299 CA LYS A 20 3.225 -14.875 -15.929 1.00 0.00 C ATOM 300 C LYS A 20 3.020 -13.814 -16.956 1.00 0.00 C ATOM 301 O LYS A 20 2.291 -13.999 -17.921 1.00 0.00 O ATOM 302 CB LYS A 20 2.281 -14.595 -14.772 1.00 0.00 C ATOM 303 CG LYS A 20 2.449 -15.588 -13.647 1.00 0.00 C ATOM 304 CD LYS A 20 1.982 -16.997 -14.030 1.00 0.00 C ATOM 305 CE LYS A 20 0.547 -17.276 -13.595 1.00 0.00 C ATOM 306 NZ LYS A 20 0.170 -18.671 -13.919 1.00 0.00 N ATOM 0 H LYS A 20 4.774 -14.668 -14.549 1.00 0.00 H new ATOM 0 HA LYS A 20 3.004 -15.876 -16.299 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.459 -13.588 -14.395 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.252 -14.624 -15.130 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.498 -15.624 -13.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.886 -15.246 -12.778 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.061 -17.121 -15.110 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.646 -17.732 -13.575 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.446 -17.105 -12.523 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.132 -16.584 -14.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.810 -18.845 -13.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.248 -18.822 -14.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.807 -19.327 -13.423 1.00 0.00 H new ATOM 320 N SER A 21 3.675 -12.670 -16.760 1.00 0.00 N ATOM 321 CA SER A 21 3.535 -11.571 -17.708 1.00 0.00 C ATOM 322 C SER A 21 4.176 -12.004 -19.009 1.00 0.00 C ATOM 323 O SER A 21 3.804 -11.538 -20.081 1.00 0.00 O ATOM 324 CB SER A 21 4.228 -10.275 -17.248 1.00 0.00 C ATOM 325 OG SER A 21 3.595 -9.772 -16.079 1.00 0.00 O ATOM 0 H SER A 21 4.294 -12.484 -15.971 1.00 0.00 H new ATOM 0 HA SER A 21 2.471 -11.354 -17.806 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.281 -10.469 -17.046 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.187 -9.530 -18.042 1.00 0.00 H new ATOM 0 HG SER A 21 3.840 -10.327 -15.310 1.00 0.00 H new ATOM 331 N CYS A 22 5.166 -12.912 -18.921 1.00 0.00 N ATOM 332 CA CYS A 22 5.845 -13.380 -20.117 1.00 0.00 C ATOM 333 C CYS A 22 4.883 -14.253 -20.881 1.00 0.00 C ATOM 334 O CYS A 22 4.812 -14.197 -22.103 1.00 0.00 O ATOM 335 CB CYS A 22 7.102 -14.218 -19.807 1.00 0.00 C ATOM 336 SG CYS A 22 8.097 -14.520 -21.301 1.00 0.00 S ATOM 0 H CYS A 22 5.499 -13.322 -18.048 1.00 0.00 H new ATOM 0 HA CYS A 22 6.163 -12.504 -20.683 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.709 -13.701 -19.064 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.805 -15.171 -19.369 1.00 0.00 H new ATOM 341 N GLN A 23 4.122 -15.086 -20.156 1.00 0.00 N ATOM 342 CA GLN A 23 3.178 -15.970 -20.812 1.00 0.00 C ATOM 343 C GLN A 23 2.045 -15.122 -21.342 1.00 0.00 C ATOM 344 O GLN A 23 1.343 -15.517 -22.270 1.00 0.00 O ATOM 345 CB GLN A 23 2.579 -17.035 -19.872 1.00 0.00 C ATOM 346 CG GLN A 23 3.586 -18.132 -19.515 1.00 0.00 C ATOM 347 CD GLN A 23 2.813 -19.392 -19.158 1.00 0.00 C ATOM 348 OE1 GLN A 23 3.144 -20.484 -19.609 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.755 -19.240 -18.324 1.00 0.00 N ATOM 0 H GLN A 23 4.147 -15.158 -19.139 1.00 0.00 H new ATOM 0 HA GLN A 23 3.716 -16.500 -21.598 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.231 -16.554 -18.958 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.708 -17.486 -20.347 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.254 -18.322 -20.355 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.208 -17.818 -18.677 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.513 -18.314 -17.971 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.201 -20.051 -18.050 1.00 0.00 H new ATOM 358 N MET A 24 1.852 -13.927 -20.748 1.00 0.00 N ATOM 359 CA MET A 24 0.788 -13.061 -21.195 1.00 0.00 C ATOM 360 C MET A 24 1.299 -12.306 -22.375 1.00 0.00 C ATOM 361 O MET A 24 0.529 -11.728 -23.142 1.00 0.00 O ATOM 362 CB MET A 24 0.361 -12.050 -20.145 1.00 0.00 C ATOM 363 CG MET A 24 -0.338 -12.702 -18.967 1.00 0.00 C ATOM 364 SD MET A 24 -2.007 -13.301 -19.372 1.00 0.00 S ATOM 365 CE MET A 24 -1.523 -15.049 -19.499 1.00 0.00 C ATOM 0 H MET A 24 2.413 -13.563 -19.978 1.00 0.00 H new ATOM 0 HA MET A 24 -0.079 -13.681 -21.423 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.237 -11.507 -19.790 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.306 -11.317 -20.600 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.265 -13.537 -18.611 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.404 -11.985 -18.149 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.083 -15.524 -20.305 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.456 -15.117 -19.710 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.740 -15.556 -18.559 1.00 0.00 H new ATOM 375 N SER A 25 2.623 -12.293 -22.541 1.00 0.00 N ATOM 376 CA SER A 25 3.209 -11.585 -23.655 1.00 0.00 C ATOM 377 C SER A 25 2.881 -12.355 -24.900 1.00 0.00 C ATOM 378 O SER A 25 2.495 -13.522 -24.848 1.00 0.00 O ATOM 379 CB SER A 25 4.739 -11.455 -23.570 1.00 0.00 C ATOM 380 OG SER A 25 5.102 -10.687 -22.430 1.00 0.00 O ATOM 0 H SER A 25 3.290 -12.758 -21.925 1.00 0.00 H new ATOM 0 HA SER A 25 2.801 -10.574 -23.651 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.193 -12.444 -23.511 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.122 -10.982 -24.474 1.00 0.00 H new ATOM 0 HG SER A 25 4.647 -11.042 -21.638 1.00 0.00 H new ATOM 386 N ASP A 26 3.045 -11.697 -26.059 1.00 0.00 N ATOM 387 CA ASP A 26 2.754 -12.343 -27.317 1.00 0.00 C ATOM 388 C ASP A 26 3.991 -13.074 -27.737 1.00 0.00 C ATOM 389 O ASP A 26 4.107 -13.523 -28.874 1.00 0.00 O ATOM 390 CB ASP A 26 2.402 -11.359 -28.425 1.00 0.00 C ATOM 391 CG ASP A 26 1.037 -10.720 -28.214 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.253 -11.257 -27.389 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.760 -9.685 -28.876 1.00 0.00 O ATOM 0 H ASP A 26 3.373 -10.734 -26.136 1.00 0.00 H new ATOM 0 HA ASP A 26 1.894 -12.996 -27.169 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.163 -10.580 -28.472 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.415 -11.875 -29.385 1.00 0.00 H new ATOM 398 N SER A 27 4.946 -13.209 -26.810 1.00 0.00 N ATOM 399 CA SER A 27 6.175 -13.896 -27.131 1.00 0.00 C ATOM 400 C SER A 27 5.893 -15.351 -27.021 1.00 0.00 C ATOM 401 O SER A 27 6.711 -16.183 -27.396 1.00 0.00 O ATOM 402 CB SER A 27 7.334 -13.560 -26.178 1.00 0.00 C ATOM 403 OG SER A 27 7.652 -12.177 -26.265 1.00 0.00 O ATOM 0 H SER A 27 4.883 -12.856 -25.855 1.00 0.00 H new ATOM 0 HA SER A 27 6.487 -13.586 -28.128 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.059 -13.814 -25.154 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.209 -14.159 -26.431 1.00 0.00 H new ATOM 0 HG SER A 27 8.390 -11.972 -25.654 1.00 0.00 H new ATOM 409 N CYS A 28 4.709 -15.688 -26.495 1.00 0.00 N ATOM 410 CA CYS A 28 4.348 -17.065 -26.356 1.00 0.00 C ATOM 411 C CYS A 28 3.697 -17.473 -27.647 1.00 0.00 C ATOM 412 O CYS A 28 2.476 -17.541 -27.748 1.00 0.00 O ATOM 413 CB CYS A 28 3.352 -17.314 -25.218 1.00 0.00 C ATOM 414 SG CYS A 28 3.046 -19.093 -24.978 1.00 0.00 S ATOM 0 H CYS A 28 4.008 -15.022 -26.169 1.00 0.00 H new ATOM 0 HA CYS A 28 5.247 -17.637 -26.125 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.737 -16.882 -24.294 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.412 -16.808 -25.438 1.00 0.00 H new ATOM 419 N HIS A 29 4.529 -17.753 -28.674 1.00 0.00 N ATOM 420 CA HIS A 29 3.993 -18.148 -29.958 1.00 0.00 C ATOM 421 C HIS A 29 3.762 -19.629 -29.911 1.00 0.00 C ATOM 422 O HIS A 29 2.883 -20.153 -30.594 1.00 0.00 O ATOM 423 CB HIS A 29 4.945 -17.861 -31.127 1.00 0.00 C ATOM 424 CG HIS A 29 5.570 -16.508 -31.062 1.00 0.00 C ATOM 425 ND1 HIS A 29 5.019 -15.445 -31.776 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.668 -16.098 -30.378 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.809 -14.423 -31.495 1.00 0.00 C ATOM 428 NE2 HIS A 29 6.813 -14.765 -30.661 1.00 0.00 N ATOM 0 H HIS A 29 5.547 -17.709 -28.625 1.00 0.00 H new ATOM 0 HA HIS A 29 3.082 -17.574 -30.129 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.731 -18.616 -31.140 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.397 -17.955 -32.064 1.00 0.00 H new ATOM 0 HD2 HIS A 29 7.299 -16.700 -29.741 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.667 -13.427 -31.888 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.543 -14.147 -30.307 1.00 0.00 H new ATOM 436 N ASP A 30 4.564 -20.343 -29.093 1.00 0.00 N ATOM 437 CA ASP A 30 4.409 -21.766 -29.004 1.00 0.00 C ATOM 438 C ASP A 30 4.602 -22.147 -27.563 1.00 0.00 C ATOM 439 O ASP A 30 4.920 -21.310 -26.720 1.00 0.00 O ATOM 440 CB ASP A 30 5.437 -22.546 -29.851 1.00 0.00 C ATOM 441 CG ASP A 30 4.826 -23.783 -30.498 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.022 -24.471 -29.814 1.00 0.00 O ATOM 443 OD2 ASP A 30 5.155 -24.055 -31.681 1.00 0.00 O ATOM 0 H ASP A 30 5.300 -19.948 -28.508 1.00 0.00 H new ATOM 0 HA ASP A 30 3.420 -22.022 -29.385 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.838 -21.893 -30.626 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.275 -22.844 -29.220 1.00 0.00 H new ATOM 448 N GLU A 31 4.410 -23.444 -27.262 1.00 0.00 N ATOM 449 CA GLU A 31 4.568 -23.916 -25.899 1.00 0.00 C ATOM 450 C GLU A 31 6.019 -23.762 -25.530 1.00 0.00 C ATOM 451 O GLU A 31 6.345 -23.421 -24.409 1.00 0.00 O ATOM 452 CB GLU A 31 4.189 -25.397 -25.721 1.00 0.00 C ATOM 453 CG GLU A 31 2.678 -25.640 -25.869 1.00 0.00 C ATOM 454 CD GLU A 31 2.421 -27.140 -25.780 1.00 0.00 C ATOM 455 OE1 GLU A 31 3.414 -27.914 -25.810 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.228 -27.528 -25.682 1.00 0.00 O ATOM 0 H GLU A 31 4.150 -24.162 -27.938 1.00 0.00 H new ATOM 0 HA GLU A 31 3.901 -23.331 -25.266 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.724 -25.997 -26.457 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.514 -25.736 -24.737 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.131 -25.114 -25.086 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.323 -25.250 -26.823 1.00 0.00 H new ATOM 463 N GLN A 32 6.921 -24.029 -26.497 1.00 0.00 N ATOM 464 CA GLN A 32 8.341 -23.910 -26.232 1.00 0.00 C ATOM 465 C GLN A 32 8.626 -22.471 -25.907 1.00 0.00 C ATOM 466 O GLN A 32 9.408 -22.170 -25.015 1.00 0.00 O ATOM 467 CB GLN A 32 9.199 -24.294 -27.427 1.00 0.00 C ATOM 468 CG GLN A 32 10.693 -24.266 -27.108 1.00 0.00 C ATOM 469 CD GLN A 32 11.453 -24.761 -28.329 1.00 0.00 C ATOM 470 OE1 GLN A 32 10.857 -25.140 -29.334 1.00 0.00 O ATOM 471 NE2 GLN A 32 12.806 -24.758 -28.243 1.00 0.00 N ATOM 0 H GLN A 32 6.683 -24.322 -27.445 1.00 0.00 H new ATOM 0 HA GLN A 32 8.586 -24.587 -25.414 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.921 -25.293 -27.764 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.994 -23.611 -28.252 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.007 -23.255 -26.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.909 -24.897 -26.245 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.262 -24.435 -27.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.368 -25.079 -29.032 1.00 0.00 H new ATOM 480 N SER A 33 7.991 -21.555 -26.645 1.00 0.00 N ATOM 481 CA SER A 33 8.212 -20.139 -26.401 1.00 0.00 C ATOM 482 C SER A 33 7.752 -19.840 -24.989 1.00 0.00 C ATOM 483 O SER A 33 8.400 -19.095 -24.260 1.00 0.00 O ATOM 484 CB SER A 33 7.430 -19.228 -27.354 1.00 0.00 C ATOM 485 OG SER A 33 7.854 -19.442 -28.694 1.00 0.00 O ATOM 0 H SER A 33 7.336 -21.768 -27.398 1.00 0.00 H new ATOM 0 HA SER A 33 9.272 -19.939 -26.557 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.362 -19.428 -27.266 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.582 -18.184 -27.079 1.00 0.00 H new ATOM 0 HG SER A 33 7.347 -18.857 -29.295 1.00 0.00 H new ATOM 491 N CYS A 34 6.602 -20.425 -24.586 1.00 0.00 N ATOM 492 CA CYS A 34 6.094 -20.186 -23.240 1.00 0.00 C ATOM 493 C CYS A 34 7.025 -20.885 -22.275 1.00 0.00 C ATOM 494 O CYS A 34 7.211 -20.442 -21.146 1.00 0.00 O ATOM 495 CB CYS A 34 4.666 -20.737 -23.010 1.00 0.00 C ATOM 496 SG CYS A 34 3.432 -19.403 -23.021 1.00 0.00 S ATOM 0 H CYS A 34 6.032 -21.045 -25.161 1.00 0.00 H new ATOM 0 HA CYS A 34 6.049 -19.107 -23.090 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.425 -21.464 -23.786 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.627 -21.264 -22.056 1.00 0.00 H new ATOM 501 N HIS A 35 7.625 -22.008 -22.717 1.00 0.00 N ATOM 502 CA HIS A 35 8.535 -22.737 -21.858 1.00 0.00 C ATOM 503 C HIS A 35 9.728 -21.860 -21.617 1.00 0.00 C ATOM 504 O HIS A 35 10.281 -21.841 -20.535 1.00 0.00 O ATOM 505 CB HIS A 35 9.033 -24.048 -22.467 1.00 0.00 C ATOM 506 CG HIS A 35 10.053 -24.744 -21.625 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.698 -25.263 -20.381 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.367 -24.974 -21.875 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.819 -25.793 -19.920 1.00 0.00 C ATOM 510 NE2 HIS A 35 11.847 -25.646 -20.781 1.00 0.00 N ATOM 0 H HIS A 35 7.491 -22.411 -23.645 1.00 0.00 H new ATOM 0 HA HIS A 35 7.994 -22.990 -20.946 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.184 -24.714 -22.621 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.461 -23.845 -23.449 1.00 0.00 H new ATOM 0 HD2 HIS A 35 11.921 -24.686 -22.756 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.902 -26.287 -18.963 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.803 -25.974 -20.644 1.00 0.00 H new ATOM 518 N GLN A 36 10.145 -21.113 -22.657 1.00 0.00 N ATOM 519 CA GLN A 36 11.295 -20.238 -22.519 1.00 0.00 C ATOM 520 C GLN A 36 10.987 -19.253 -21.440 1.00 0.00 C ATOM 521 O GLN A 36 11.847 -18.879 -20.671 1.00 0.00 O ATOM 522 CB GLN A 36 11.606 -19.450 -23.787 1.00 0.00 C ATOM 523 CG GLN A 36 12.156 -20.331 -24.899 1.00 0.00 C ATOM 524 CD GLN A 36 13.641 -20.529 -24.657 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.462 -19.723 -25.078 1.00 0.00 O ATOM 526 NE2 GLN A 36 13.997 -21.629 -23.955 1.00 0.00 N ATOM 0 H GLN A 36 9.706 -21.105 -23.577 1.00 0.00 H new ATOM 0 HA GLN A 36 12.160 -20.863 -22.297 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.700 -18.955 -24.135 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.329 -18.667 -23.557 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.642 -21.292 -24.912 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.988 -19.866 -25.870 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.281 -22.275 -23.622 1.00 0.00 H new ATOM 0 HE22 GLN A 36 14.981 -21.812 -23.758 1.00 0.00 H new ATOM 535 N CYS A 37 9.730 -18.814 -21.377 1.00 0.00 N ATOM 536 CA CYS A 37 9.339 -17.852 -20.358 1.00 0.00 C ATOM 537 C CYS A 37 9.538 -18.501 -19.023 1.00 0.00 C ATOM 538 O CYS A 37 9.988 -17.873 -18.071 1.00 0.00 O ATOM 539 CB CYS A 37 7.869 -17.440 -20.452 1.00 0.00 C ATOM 540 SG CYS A 37 7.559 -16.381 -21.903 1.00 0.00 S ATOM 0 H CYS A 37 8.982 -19.104 -22.007 1.00 0.00 H new ATOM 0 HA CYS A 37 9.946 -16.957 -20.498 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.244 -18.331 -20.511 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.581 -16.909 -19.545 1.00 0.00 H new ATOM 545 N HIS A 38 9.199 -19.781 -18.942 1.00 0.00 N ATOM 546 CA HIS A 38 9.332 -20.504 -17.694 1.00 0.00 C ATOM 547 C HIS A 38 10.794 -20.699 -17.435 1.00 0.00 C ATOM 548 O HIS A 38 11.255 -20.615 -16.305 1.00 0.00 O ATOM 549 CB HIS A 38 8.673 -21.875 -17.731 1.00 0.00 C ATOM 550 CG HIS A 38 8.704 -22.569 -16.425 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.586 -22.544 -15.594 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.707 -23.266 -15.849 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.956 -23.231 -14.535 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.223 -23.689 -14.638 1.00 0.00 N ATOM 0 H HIS A 38 8.834 -20.331 -19.719 1.00 0.00 H new ATOM 0 HA HIS A 38 8.839 -19.923 -16.915 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.637 -21.765 -18.053 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.175 -22.493 -18.476 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.689 -23.452 -16.258 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.320 -23.409 -13.681 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.725 -24.245 -13.945 1.00 0.00 H new ATOM 562 N VAL A 39 11.537 -20.974 -18.486 1.00 0.00 N ATOM 563 CA VAL A 39 12.954 -21.180 -18.348 1.00 0.00 C ATOM 564 C VAL A 39 13.564 -19.873 -17.914 1.00 0.00 C ATOM 565 O VAL A 39 14.489 -19.844 -17.105 1.00 0.00 O ATOM 566 CB VAL A 39 13.599 -21.603 -19.623 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.110 -21.543 -19.444 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.100 -23.003 -19.957 1.00 0.00 C ATOM 0 H VAL A 39 11.181 -21.059 -19.438 1.00 0.00 H new ATOM 0 HA VAL A 39 13.115 -21.976 -17.621 1.00 0.00 H new ATOM 0 HB VAL A 39 13.343 -20.946 -20.454 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.598 -21.850 -20.369 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.407 -20.524 -19.198 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.408 -22.213 -18.637 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.556 -23.340 -20.888 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.370 -23.687 -19.152 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.016 -22.986 -20.070 1.00 0.00 H new ATOM 578 N LYS A 40 13.049 -18.759 -18.458 1.00 0.00 N ATOM 579 CA LYS A 40 13.578 -17.463 -18.093 1.00 0.00 C ATOM 580 C LYS A 40 13.264 -17.268 -16.651 1.00 0.00 C ATOM 581 O LYS A 40 14.040 -16.700 -15.911 1.00 0.00 O ATOM 582 CB LYS A 40 12.958 -16.301 -18.881 1.00 0.00 C ATOM 583 CG LYS A 40 13.484 -16.223 -20.311 1.00 0.00 C ATOM 584 CD LYS A 40 12.386 -15.893 -21.319 1.00 0.00 C ATOM 585 CE LYS A 40 12.816 -14.829 -22.322 1.00 0.00 C ATOM 586 NZ LYS A 40 13.867 -15.358 -23.217 1.00 0.00 N ATOM 0 H LYS A 40 12.286 -18.741 -19.134 1.00 0.00 H new ATOM 0 HA LYS A 40 14.645 -17.455 -18.314 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.874 -16.416 -18.901 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.169 -15.363 -18.367 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.265 -15.464 -20.367 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.944 -17.174 -20.578 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.104 -16.800 -21.854 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.500 -15.549 -20.786 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.957 -14.507 -22.910 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.188 -13.951 -21.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.149 -14.621 -23.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.692 -15.644 -22.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.500 -16.182 -23.735 1.00 0.00 H new ATOM 600 N HIS A 41 12.084 -17.743 -16.236 1.00 0.00 N ATOM 601 CA HIS A 41 11.684 -17.622 -14.859 1.00 0.00 C ATOM 602 C HIS A 41 12.650 -18.420 -14.042 1.00 0.00 C ATOM 603 O HIS A 41 13.077 -17.998 -12.983 1.00 0.00 O ATOM 604 CB HIS A 41 10.296 -18.177 -14.598 1.00 0.00 C ATOM 605 CG HIS A 41 9.928 -18.210 -13.144 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.090 -19.381 -12.410 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.433 -17.224 -12.353 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.686 -19.060 -11.195 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.283 -17.778 -11.111 1.00 0.00 N ATOM 0 H HIS A 41 11.406 -18.208 -16.839 1.00 0.00 H new ATOM 0 HA HIS A 41 11.674 -16.563 -14.602 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.565 -17.573 -15.136 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.235 -19.187 -15.003 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.204 -16.210 -12.645 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.679 -19.748 -10.362 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.931 -17.308 -10.277 1.00 0.00 H new ATOM 617 N THR A 42 13.002 -19.610 -14.540 1.00 0.00 N ATOM 618 CA THR A 42 13.911 -20.463 -13.830 1.00 0.00 C ATOM 619 C THR A 42 15.229 -19.720 -13.662 1.00 0.00 C ATOM 620 O THR A 42 15.801 -19.697 -12.583 1.00 0.00 O ATOM 621 CB THR A 42 14.182 -21.758 -14.565 1.00 0.00 C ATOM 622 OG1 THR A 42 13.000 -22.554 -14.600 1.00 0.00 O ATOM 623 CG2 THR A 42 15.296 -22.502 -13.855 1.00 0.00 C ATOM 0 H THR A 42 12.665 -19.986 -15.426 1.00 0.00 H new ATOM 0 HA THR A 42 13.458 -20.713 -12.871 1.00 0.00 H new ATOM 0 HB THR A 42 14.484 -21.544 -15.590 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.307 -22.088 -15.113 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.499 -23.437 -14.377 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.196 -21.888 -13.847 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.994 -22.717 -12.830 1.00 0.00 H new ATOM 631 N ASP A 43 15.721 -19.097 -14.747 1.00 0.00 N ATOM 632 CA ASP A 43 16.992 -18.371 -14.668 1.00 0.00 C ATOM 633 C ASP A 43 16.773 -17.108 -13.847 1.00 0.00 C ATOM 634 O ASP A 43 17.666 -16.655 -13.134 1.00 0.00 O ATOM 635 CB ASP A 43 17.527 -17.944 -16.044 1.00 0.00 C ATOM 636 CG ASP A 43 18.020 -19.132 -16.859 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.219 -20.221 -16.257 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.202 -18.966 -18.093 1.00 0.00 O ATOM 0 H ASP A 43 15.271 -19.082 -15.662 1.00 0.00 H new ATOM 0 HA ASP A 43 17.721 -19.044 -14.217 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.740 -17.428 -16.595 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.342 -17.232 -15.911 1.00 0.00 H new ATOM 643 N CYS A 44 15.574 -16.529 -13.949 1.00 0.00 N ATOM 644 CA CYS A 44 15.271 -15.301 -13.212 1.00 0.00 C ATOM 645 C CYS A 44 15.266 -15.644 -11.772 1.00 0.00 C ATOM 646 O CYS A 44 15.713 -14.875 -10.935 1.00 0.00 O ATOM 647 CB CYS A 44 13.878 -14.710 -13.560 1.00 0.00 C ATOM 648 SG CYS A 44 13.654 -13.035 -12.861 1.00 0.00 S ATOM 0 H CYS A 44 14.810 -16.883 -14.524 1.00 0.00 H new ATOM 0 HA CYS A 44 16.021 -14.555 -13.477 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.761 -14.670 -14.643 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.098 -15.370 -13.179 1.00 0.00 H new ATOM 653 N VAL A 45 14.756 -16.815 -11.463 1.00 0.00 N ATOM 654 CA VAL A 45 14.678 -17.241 -10.109 1.00 0.00 C ATOM 655 C VAL A 45 16.045 -17.676 -9.675 1.00 0.00 C ATOM 656 O VAL A 45 16.459 -17.415 -8.577 1.00 0.00 O ATOM 657 CB VAL A 45 13.743 -18.401 -9.932 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.264 -19.282 -8.784 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.339 -17.848 -9.675 1.00 0.00 C ATOM 0 H VAL A 45 14.391 -17.482 -12.143 1.00 0.00 H new ATOM 0 HA VAL A 45 14.303 -16.408 -9.515 1.00 0.00 H new ATOM 0 HB VAL A 45 13.693 -19.029 -10.822 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.594 -20.130 -8.643 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.262 -19.645 -9.028 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.305 -18.696 -7.866 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.641 -18.675 -9.543 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.349 -17.234 -8.774 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.026 -17.241 -10.524 1.00 0.00 H new ATOM 669 N ASN A 46 16.752 -18.337 -10.547 1.00 0.00 N ATOM 670 CA ASN A 46 18.069 -18.824 -10.209 1.00 0.00 C ATOM 671 C ASN A 46 18.976 -17.651 -9.900 1.00 0.00 C ATOM 672 O ASN A 46 19.876 -17.760 -9.075 1.00 0.00 O ATOM 673 CB ASN A 46 18.699 -19.599 -11.337 1.00 0.00 C ATOM 674 CG ASN A 46 18.223 -21.037 -11.379 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.030 -21.671 -10.346 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.027 -21.567 -12.603 1.00 0.00 N ATOM 0 H ASN A 46 16.445 -18.553 -11.495 1.00 0.00 H new ATOM 0 HA ASN A 46 17.953 -19.484 -9.349 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.466 -19.113 -12.284 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.783 -19.580 -11.228 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.706 -22.531 -12.696 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.200 -21.004 -13.436 1.00 0.00 H new ATOM 683 N THR A 47 18.761 -16.523 -10.559 1.00 0.00 N ATOM 684 CA THR A 47 19.625 -15.375 -10.323 1.00 0.00 C ATOM 685 C THR A 47 18.994 -14.495 -9.272 1.00 0.00 C ATOM 686 O THR A 47 19.667 -14.024 -8.356 1.00 0.00 O ATOM 687 CB THR A 47 19.837 -14.533 -11.557 1.00 0.00 C ATOM 688 OG1 THR A 47 20.419 -15.321 -12.592 1.00 0.00 O ATOM 689 CG2 THR A 47 20.761 -13.361 -11.200 1.00 0.00 C ATOM 0 H THR A 47 18.018 -16.378 -11.243 1.00 0.00 H new ATOM 0 HA THR A 47 20.592 -15.767 -10.008 1.00 0.00 H new ATOM 0 HB THR A 47 18.880 -14.151 -11.913 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.737 -15.910 -12.977 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.923 -12.743 -12.083 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.300 -12.760 -10.416 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.717 -13.746 -10.846 1.00 0.00 H new ATOM 697 N GLY A 48 17.688 -14.260 -9.389 1.00 0.00 N ATOM 698 CA GLY A 48 17.015 -13.391 -8.444 1.00 0.00 C ATOM 699 C GLY A 48 16.917 -14.085 -7.096 1.00 0.00 C ATOM 700 O GLY A 48 17.096 -13.453 -6.056 1.00 0.00 O ATOM 0 H GLY A 48 17.090 -14.653 -10.116 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.562 -12.453 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.019 -13.141 -8.809 1.00 0.00 H new ATOM 704 N CYS A 49 16.628 -15.403 -7.089 1.00 0.00 N ATOM 705 CA CYS A 49 16.481 -16.098 -5.819 1.00 0.00 C ATOM 706 C CYS A 49 16.903 -17.542 -6.009 1.00 0.00 C ATOM 707 O CYS A 49 16.086 -18.461 -5.974 1.00 0.00 O ATOM 708 CB CYS A 49 15.026 -16.093 -5.316 1.00 0.00 C ATOM 709 SG CYS A 49 13.852 -15.961 -6.701 1.00 0.00 S ATOM 0 H CYS A 49 16.498 -15.979 -7.921 1.00 0.00 H new ATOM 0 HA CYS A 49 17.100 -15.582 -5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.829 -17.006 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.878 -15.259 -4.630 1.00 0.00 H new ATOM 714 N PRO A 50 18.192 -17.733 -6.205 1.00 0.00 N ATOM 715 CA PRO A 50 18.773 -19.069 -6.397 1.00 0.00 C ATOM 716 C PRO A 50 18.272 -20.064 -5.388 1.00 0.00 C ATOM 717 O PRO A 50 18.310 -19.742 -4.168 1.00 0.00 O ATOM 718 CB PRO A 50 20.300 -18.848 -6.223 1.00 0.00 C ATOM 719 CG PRO A 50 20.450 -17.384 -5.808 1.00 0.00 C ATOM 720 CD PRO A 50 19.189 -16.691 -6.273 1.00 0.00 C ATOM 721 OXT PRO A 50 17.838 -21.171 -5.811 1.00 0.00 O ATOM 0 HA PRO A 50 18.502 -19.483 -7.368 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.710 -19.516 -5.466 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.835 -19.051 -7.151 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.570 -17.294 -4.728 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.333 -16.937 -6.265 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.934 -15.848 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.294 -16.301 -7.285 1.00 0.00 H new TER 729 PRO A 50