USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 34 CYS SG : rot 172:sc= -4.15! USER MOD Set 1.2: A 37 CYS SG : rot -64:sc= -2.11 USER MOD Set 1.3: A 55 CYS SG : rot 123:sc= -3.12! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.58 K(o=-11,f=-13) USER MOD Set 2.1: A 8 CYS SG : rot -165:sc= -4.89! USER MOD Set 2.2: A 11 CYS SG : rot -114:sc= -0.418 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -5.07! C(o=-10!,f=-15!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= 0.00801 K(o=-10,f=-14) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0951 F(o=-2.1!,f=-0.095) USER MOD Single : A 23 MET CE :methyl -156:sc= -1.41 (180deg=-3.64!) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.32 (180deg=-1.24!) USER MOD Single : A 26 GLN : amide:sc= -1.45 K(o=-1.4,f=-11!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -151:sc= -0.194 (180deg=-1.26!) USER MOD Single : A 44 HIS : no HD1:sc= -0.193 X(o=-0.19,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.638 K(o=-0.64,f=-2) USER MOD Single : A 47 TYR OH : rot 138:sc= -6.88! USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= -10.9! (180deg=-11.8!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -2.55 K(o=-2.5,f=-9.3!) USER MOD Single : A 61 GLN : amide:sc=-0.00337 X(o=-0.0034,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 3.425 18.524 2.736 1.00 0.00 N ATOM 46 CA VAL A 5 2.230 17.722 3.129 1.00 0.00 C ATOM 47 C VAL A 5 1.898 16.698 2.029 1.00 0.00 C ATOM 48 O VAL A 5 1.557 17.070 0.922 1.00 0.00 O ATOM 49 CB VAL A 5 1.030 18.655 3.357 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.262 17.948 2.966 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.935 19.028 4.838 1.00 0.00 C ATOM 0 HA VAL A 5 2.448 17.188 4.054 1.00 0.00 H new ATOM 0 HB VAL A 5 1.170 19.549 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.107 18.617 3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.220 17.669 1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.385 17.052 3.574 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.082 19.689 4.993 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.806 18.124 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.849 19.537 5.144 1.00 0.00 H new ATOM 61 N PRO A 6 2.001 15.436 2.370 1.00 0.00 N ATOM 62 CA PRO A 6 1.711 14.337 1.444 1.00 0.00 C ATOM 63 C PRO A 6 0.213 14.127 1.372 1.00 0.00 C ATOM 64 O PRO A 6 -0.532 14.606 2.201 1.00 0.00 O ATOM 65 CB PRO A 6 2.391 13.114 2.071 1.00 0.00 C ATOM 66 CG PRO A 6 2.853 13.530 3.489 1.00 0.00 C ATOM 67 CD PRO A 6 2.432 14.987 3.700 1.00 0.00 C ATOM 0 HA PRO A 6 2.066 14.527 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.700 12.273 2.122 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.240 12.793 1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.401 12.887 4.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.934 13.425 3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.624 15.066 4.428 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.259 15.590 4.075 1.00 0.00 H new ATOM 75 N ILE A 7 -0.230 13.415 0.387 1.00 0.00 N ATOM 76 CA ILE A 7 -1.684 13.174 0.254 1.00 0.00 C ATOM 77 C ILE A 7 -1.929 11.710 -0.082 1.00 0.00 C ATOM 78 O ILE A 7 -1.412 11.178 -1.045 1.00 0.00 O ATOM 79 CB ILE A 7 -2.239 14.092 -0.828 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.387 15.485 -0.220 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.599 13.574 -1.281 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.798 16.503 -1.281 1.00 0.00 C ATOM 0 H ILE A 7 0.352 12.988 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.194 13.393 1.192 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.574 14.124 -1.691 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.132 15.462 0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.445 15.789 0.235 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.998 14.229 -2.055 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.490 12.565 -1.680 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.283 13.556 -0.432 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.897 17.487 -0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.039 16.541 -2.062 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.753 16.209 -1.717 1.00 0.00 H new ATOM 94 N CYS A 8 -2.700 11.054 0.733 1.00 0.00 N ATOM 95 CA CYS A 8 -2.975 9.617 0.510 1.00 0.00 C ATOM 96 C CYS A 8 -3.710 9.428 -0.810 1.00 0.00 C ATOM 97 O CYS A 8 -4.806 9.916 -1.008 1.00 0.00 O ATOM 98 CB CYS A 8 -3.816 9.077 1.666 1.00 0.00 C ATOM 99 SG CYS A 8 -4.412 7.416 1.272 1.00 0.00 S ATOM 0 H CYS A 8 -3.155 11.458 1.552 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.034 9.069 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.221 9.052 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.660 9.740 1.854 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.365 7.091 2.094 1.00 0.00 H new ATOM 104 N GLY A 9 -3.103 8.720 -1.715 1.00 0.00 N ATOM 105 CA GLY A 9 -3.742 8.485 -3.035 1.00 0.00 C ATOM 106 C GLY A 9 -4.992 7.629 -2.849 1.00 0.00 C ATOM 107 O GLY A 9 -5.679 7.298 -3.795 1.00 0.00 O ATOM 0 H GLY A 9 -2.185 8.291 -1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.005 9.436 -3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.043 7.986 -3.706 1.00 0.00 H new ATOM 111 N ALA A 10 -5.290 7.262 -1.632 1.00 0.00 N ATOM 112 CA ALA A 10 -6.493 6.421 -1.381 1.00 0.00 C ATOM 113 C ALA A 10 -7.717 7.317 -1.203 1.00 0.00 C ATOM 114 O ALA A 10 -8.810 6.983 -1.615 1.00 0.00 O ATOM 115 CB ALA A 10 -6.275 5.592 -0.113 1.00 0.00 C ATOM 0 H ALA A 10 -4.752 7.509 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.656 5.755 -2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.154 4.975 0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.403 4.951 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.113 6.259 0.734 1.00 0.00 H new ATOM 121 N CYS A 11 -7.537 8.455 -0.596 1.00 0.00 N ATOM 122 CA CYS A 11 -8.680 9.388 -0.387 1.00 0.00 C ATOM 123 C CYS A 11 -8.266 10.782 -0.853 1.00 0.00 C ATOM 124 O CYS A 11 -8.997 11.740 -0.706 1.00 0.00 O ATOM 125 CB CYS A 11 -9.038 9.427 1.101 1.00 0.00 C ATOM 126 SG CYS A 11 -7.523 9.323 2.090 1.00 0.00 S ATOM 0 H CYS A 11 -6.642 8.782 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.547 9.051 -0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.574 10.347 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.704 8.600 1.348 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.514 8.205 2.754 1.00 0.00 H new ATOM 131 N ARG A 12 -7.090 10.900 -1.408 1.00 0.00 N ATOM 132 CA ARG A 12 -6.623 12.227 -1.878 1.00 0.00 C ATOM 133 C ARG A 12 -6.730 13.212 -0.717 1.00 0.00 C ATOM 134 O ARG A 12 -7.131 14.347 -0.883 1.00 0.00 O ATOM 135 CB ARG A 12 -7.491 12.700 -3.052 1.00 0.00 C ATOM 136 CG ARG A 12 -7.008 12.051 -4.358 1.00 0.00 C ATOM 137 CD ARG A 12 -7.561 10.622 -4.475 1.00 0.00 C ATOM 138 NE ARG A 12 -6.490 9.699 -4.966 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.710 10.041 -5.958 1.00 0.00 C ATOM 140 NH1 ARG A 12 -5.905 11.160 -6.600 1.00 0.00 N ATOM 141 NH2 ARG A 12 -4.743 9.244 -6.327 1.00 0.00 N ATOM 0 H ARG A 12 -6.435 10.132 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.589 12.163 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.534 12.440 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.443 13.786 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.334 12.646 -5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.918 12.030 -4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.928 10.284 -3.506 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.409 10.606 -5.160 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.367 8.790 -4.520 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.671 11.776 -6.329 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.291 11.418 -7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.599 8.359 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.132 9.507 -7.100 1.00 0.00 H new ATOM 155 N ARG A 13 -6.364 12.778 0.461 1.00 0.00 N ATOM 156 CA ARG A 13 -6.427 13.670 1.652 1.00 0.00 C ATOM 157 C ARG A 13 -4.999 13.898 2.159 1.00 0.00 C ATOM 158 O ARG A 13 -4.202 12.981 2.150 1.00 0.00 O ATOM 159 CB ARG A 13 -7.260 12.996 2.750 1.00 0.00 C ATOM 160 CG ARG A 13 -8.745 13.321 2.550 1.00 0.00 C ATOM 161 CD ARG A 13 -9.550 12.822 3.757 1.00 0.00 C ATOM 162 NE ARG A 13 -10.817 12.174 3.293 1.00 0.00 N ATOM 163 CZ ARG A 13 -11.553 12.722 2.359 1.00 0.00 C ATOM 164 NH1 ARG A 13 -11.242 13.893 1.875 1.00 0.00 N ATOM 165 NH2 ARG A 13 -12.620 12.106 1.931 1.00 0.00 N ATOM 0 H ARG A 13 -6.022 11.836 0.648 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.888 14.622 1.388 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.108 11.917 2.724 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.932 13.340 3.731 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.879 14.396 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.111 12.851 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.957 12.110 4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -9.780 13.655 4.421 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.112 11.292 3.711 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.421 14.387 2.224 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.820 14.314 1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.878 11.201 2.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.196 12.529 1.204 1.00 0.00 H new ATOM 179 N PRO A 14 -4.701 15.103 2.582 1.00 0.00 N ATOM 180 CA PRO A 14 -3.356 15.431 3.079 1.00 0.00 C ATOM 181 C PRO A 14 -2.949 14.487 4.209 1.00 0.00 C ATOM 182 O PRO A 14 -3.518 14.497 5.282 1.00 0.00 O ATOM 183 CB PRO A 14 -3.456 16.880 3.566 1.00 0.00 C ATOM 184 CG PRO A 14 -4.861 17.407 3.190 1.00 0.00 C ATOM 185 CD PRO A 14 -5.659 16.227 2.607 1.00 0.00 C ATOM 0 HA PRO A 14 -2.593 15.319 2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.304 16.932 4.644 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.682 17.493 3.105 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.365 17.814 4.067 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.785 18.215 2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.528 15.994 3.223 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.029 16.454 1.607 1.00 0.00 H new ATOM 193 N ILE A 15 -1.951 13.679 3.974 1.00 0.00 N ATOM 194 CA ILE A 15 -1.491 12.742 5.039 1.00 0.00 C ATOM 195 C ILE A 15 -0.784 13.558 6.122 1.00 0.00 C ATOM 196 O ILE A 15 -0.349 14.666 5.880 1.00 0.00 O ATOM 197 CB ILE A 15 -0.542 11.698 4.438 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.299 10.866 3.400 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.023 10.771 5.542 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.321 10.376 2.328 1.00 0.00 C ATOM 0 H ILE A 15 -1.436 13.627 3.095 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.339 12.214 5.476 1.00 0.00 H new ATOM 0 HB ILE A 15 0.299 12.206 3.966 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.783 10.016 3.882 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.087 11.464 2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.651 10.031 5.109 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.513 11.358 6.288 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.863 10.263 6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.859 9.783 1.588 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.142 11.233 1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.451 9.762 2.793 1.00 0.00 H new ATOM 212 N GLU A 16 -0.680 13.045 7.320 1.00 0.00 N ATOM 213 CA GLU A 16 -0.014 13.845 8.395 1.00 0.00 C ATOM 214 C GLU A 16 0.466 12.940 9.533 1.00 0.00 C ATOM 215 O GLU A 16 0.075 13.092 10.674 1.00 0.00 O ATOM 216 CB GLU A 16 -1.003 14.883 8.938 1.00 0.00 C ATOM 217 CG GLU A 16 -2.406 14.276 9.005 1.00 0.00 C ATOM 218 CD GLU A 16 -2.373 12.986 9.826 1.00 0.00 C ATOM 219 OE1 GLU A 16 -1.996 11.965 9.274 1.00 0.00 O ATOM 220 OE2 GLU A 16 -2.726 13.040 10.993 1.00 0.00 O ATOM 0 H GLU A 16 -1.020 12.125 7.599 1.00 0.00 H new ATOM 0 HA GLU A 16 0.855 14.347 7.971 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.691 15.212 9.929 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.008 15.764 8.297 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.099 14.987 9.455 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.771 14.069 7.999 1.00 0.00 H new ATOM 227 N GLY A 17 1.322 12.013 9.228 1.00 0.00 N ATOM 228 CA GLY A 17 1.858 11.097 10.273 1.00 0.00 C ATOM 229 C GLY A 17 2.924 10.231 9.623 1.00 0.00 C ATOM 230 O GLY A 17 4.026 10.671 9.360 1.00 0.00 O ATOM 0 H GLY A 17 1.680 11.846 8.288 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.280 11.666 11.101 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.061 10.478 10.685 1.00 0.00 H new ATOM 234 N ARG A 18 2.586 9.018 9.319 1.00 0.00 N ATOM 235 CA ARG A 18 3.549 8.118 8.634 1.00 0.00 C ATOM 236 C ARG A 18 3.028 7.909 7.216 1.00 0.00 C ATOM 237 O ARG A 18 1.903 7.498 7.013 1.00 0.00 O ATOM 238 CB ARG A 18 3.640 6.783 9.369 1.00 0.00 C ATOM 239 CG ARG A 18 4.556 6.930 10.586 1.00 0.00 C ATOM 240 CD ARG A 18 4.869 5.548 11.160 1.00 0.00 C ATOM 241 NE ARG A 18 3.665 5.017 11.858 1.00 0.00 N ATOM 242 CZ ARG A 18 3.593 3.749 12.162 1.00 0.00 C ATOM 243 NH1 ARG A 18 4.577 2.948 11.855 1.00 0.00 N ATOM 244 NH2 ARG A 18 2.538 3.284 12.774 1.00 0.00 N ATOM 0 H ARG A 18 1.675 8.604 9.516 1.00 0.00 H new ATOM 0 HA ARG A 18 4.548 8.554 8.620 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.647 6.461 9.685 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.027 6.014 8.701 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.479 7.434 10.301 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.075 7.549 11.343 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.168 4.870 10.361 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.707 5.612 11.854 1.00 0.00 H new ATOM 0 HE ARG A 18 2.897 5.644 12.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.402 3.313 11.378 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.521 1.958 12.092 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.770 3.911 13.015 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.481 2.294 13.012 1.00 0.00 H new ATOM 258 N VAL A 19 3.816 8.236 6.237 1.00 0.00 N ATOM 259 CA VAL A 19 3.345 8.108 4.828 1.00 0.00 C ATOM 260 C VAL A 19 3.849 6.817 4.196 1.00 0.00 C ATOM 261 O VAL A 19 4.867 6.276 4.578 1.00 0.00 O ATOM 262 CB VAL A 19 3.886 9.286 4.013 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.291 9.264 2.599 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.506 10.600 4.694 1.00 0.00 C ATOM 0 H VAL A 19 4.767 8.587 6.347 1.00 0.00 H new ATOM 0 HA VAL A 19 2.255 8.100 4.830 1.00 0.00 H new ATOM 0 HB VAL A 19 4.971 9.202 3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.682 10.106 2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.563 8.331 2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.205 9.339 2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.892 11.437 4.112 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.421 10.675 4.761 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.934 10.627 5.696 1.00 0.00 H new ATOM 274 N VAL A 20 3.154 6.346 3.193 1.00 0.00 N ATOM 275 CA VAL A 20 3.595 5.120 2.482 1.00 0.00 C ATOM 276 C VAL A 20 3.839 5.518 1.032 1.00 0.00 C ATOM 277 O VAL A 20 2.924 5.862 0.316 1.00 0.00 O ATOM 278 CB VAL A 20 2.515 4.039 2.548 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.757 3.007 1.439 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.574 3.347 3.910 1.00 0.00 C ATOM 0 H VAL A 20 2.295 6.765 2.837 1.00 0.00 H new ATOM 0 HA VAL A 20 4.496 4.713 2.941 1.00 0.00 H new ATOM 0 HB VAL A 20 1.534 4.494 2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.988 2.236 1.485 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.718 3.501 0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.737 2.550 1.575 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.805 2.576 3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.555 2.891 4.044 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.404 4.080 4.698 1.00 0.00 H new ATOM 290 N ASN A 21 5.060 5.502 0.599 1.00 0.00 N ATOM 291 CA ASN A 21 5.345 5.908 -0.801 1.00 0.00 C ATOM 292 C ASN A 21 5.200 4.700 -1.722 1.00 0.00 C ATOM 293 O ASN A 21 6.031 3.814 -1.742 1.00 0.00 O ATOM 294 CB ASN A 21 6.763 6.461 -0.890 1.00 0.00 C ATOM 295 CG ASN A 21 6.803 7.868 -0.290 1.00 0.00 C ATOM 296 OD1 ASN A 21 6.111 8.125 0.787 1.00 0.00 O flip ATOM 297 ND2 ASN A 21 7.470 8.742 -0.805 1.00 0.00 N flip ATOM 0 H ASN A 21 5.873 5.227 1.150 1.00 0.00 H new ATOM 0 HA ASN A 21 4.639 6.679 -1.109 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.453 5.807 -0.357 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.089 6.489 -1.930 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.011 8.542 -1.646 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.490 9.676 -0.396 1.00 0.00 H new ATOM 304 N ALA A 22 4.147 4.663 -2.486 1.00 0.00 N ATOM 305 CA ALA A 22 3.933 3.519 -3.412 1.00 0.00 C ATOM 306 C ALA A 22 3.245 4.027 -4.676 1.00 0.00 C ATOM 307 O ALA A 22 2.640 5.081 -4.678 1.00 0.00 O ATOM 308 CB ALA A 22 3.044 2.478 -2.733 1.00 0.00 C ATOM 0 H ALA A 22 3.421 5.380 -2.509 1.00 0.00 H new ATOM 0 HA ALA A 22 4.890 3.066 -3.669 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.885 1.638 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.528 2.124 -1.823 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.084 2.928 -2.482 1.00 0.00 H new ATOM 314 N MET A 23 3.335 3.298 -5.753 1.00 0.00 N ATOM 315 CA MET A 23 2.685 3.758 -7.008 1.00 0.00 C ATOM 316 C MET A 23 3.258 5.119 -7.364 1.00 0.00 C ATOM 317 O MET A 23 2.703 5.864 -8.147 1.00 0.00 O ATOM 318 CB MET A 23 1.176 3.890 -6.794 1.00 0.00 C ATOM 319 CG MET A 23 0.639 2.679 -6.023 1.00 0.00 C ATOM 320 SD MET A 23 0.561 1.251 -7.131 1.00 0.00 S ATOM 321 CE MET A 23 1.034 -0.017 -5.929 1.00 0.00 C ATOM 0 H MET A 23 3.829 2.408 -5.817 1.00 0.00 H new ATOM 0 HA MET A 23 2.868 3.040 -7.808 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.959 4.805 -6.244 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.671 3.970 -7.757 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.285 2.459 -5.173 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.351 2.898 -5.623 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.457 -0.875 -6.452 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.776 0.391 -5.242 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.155 -0.332 -5.368 1.00 0.00 H new ATOM 331 N GLY A 24 4.358 5.446 -6.768 1.00 0.00 N ATOM 332 CA GLY A 24 4.985 6.766 -7.030 1.00 0.00 C ATOM 333 C GLY A 24 4.115 7.838 -6.384 1.00 0.00 C ATOM 334 O GLY A 24 4.044 8.964 -6.836 1.00 0.00 O ATOM 0 H GLY A 24 4.857 4.854 -6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.994 6.796 -6.620 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.071 6.941 -8.102 1.00 0.00 H new ATOM 338 N LYS A 25 3.436 7.474 -5.334 1.00 0.00 N ATOM 339 CA LYS A 25 2.535 8.433 -4.635 1.00 0.00 C ATOM 340 C LYS A 25 2.726 8.317 -3.125 1.00 0.00 C ATOM 341 O LYS A 25 3.763 7.917 -2.641 1.00 0.00 O ATOM 342 CB LYS A 25 1.081 8.077 -4.975 1.00 0.00 C ATOM 343 CG LYS A 25 0.819 8.271 -6.478 1.00 0.00 C ATOM 344 CD LYS A 25 -0.422 9.149 -6.673 1.00 0.00 C ATOM 345 CE LYS A 25 -0.845 9.131 -8.143 1.00 0.00 C ATOM 346 NZ LYS A 25 -1.004 7.721 -8.599 1.00 0.00 N ATOM 0 H LYS A 25 3.467 6.540 -4.924 1.00 0.00 H new ATOM 0 HA LYS A 25 2.767 9.449 -4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.878 7.044 -4.694 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.402 8.704 -4.397 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.684 8.736 -6.951 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.673 7.304 -6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.237 8.787 -6.046 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.209 10.171 -6.359 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.782 9.673 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.099 9.639 -8.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.640 7.692 -9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.076 7.335 -8.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.408 7.151 -7.829 1.00 0.00 H new ATOM 360 N GLN A 26 1.714 8.671 -2.390 1.00 0.00 N ATOM 361 CA GLN A 26 1.761 8.602 -0.908 1.00 0.00 C ATOM 362 C GLN A 26 0.461 7.948 -0.451 1.00 0.00 C ATOM 363 O GLN A 26 -0.568 8.126 -1.072 1.00 0.00 O ATOM 364 CB GLN A 26 1.849 10.024 -0.360 1.00 0.00 C ATOM 365 CG GLN A 26 3.251 10.584 -0.634 1.00 0.00 C ATOM 366 CD GLN A 26 3.167 12.082 -0.938 1.00 0.00 C ATOM 367 OE1 GLN A 26 2.098 12.659 -0.945 1.00 0.00 O ATOM 368 NE2 GLN A 26 4.263 12.733 -1.189 1.00 0.00 N ATOM 0 H GLN A 26 0.831 9.015 -2.767 1.00 0.00 H new ATOM 0 HA GLN A 26 2.620 8.031 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.094 10.655 -0.829 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.646 10.027 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.894 10.415 0.230 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.703 10.059 -1.475 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.159 12.245 -1.182 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.228 13.732 -1.393 1.00 0.00 H new ATOM 377 N TRP A 27 0.479 7.174 0.596 1.00 0.00 N ATOM 378 CA TRP A 27 -0.783 6.510 1.024 1.00 0.00 C ATOM 379 C TRP A 27 -0.859 6.456 2.546 1.00 0.00 C ATOM 380 O TRP A 27 0.100 6.112 3.207 1.00 0.00 O ATOM 381 CB TRP A 27 -0.791 5.090 0.452 1.00 0.00 C ATOM 382 CG TRP A 27 -0.609 5.156 -1.031 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.581 5.239 -1.670 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.626 5.146 -2.066 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.353 5.291 -3.035 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.994 5.236 -3.327 1.00 0.00 C ATOM 387 CE3 TRP A 27 -3.023 5.072 -2.029 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.729 5.255 -4.512 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.768 5.089 -3.213 1.00 0.00 C ATOM 390 CH2 TRP A 27 -3.123 5.181 -4.455 1.00 0.00 C ATOM 0 H TRP A 27 1.300 6.974 1.167 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.643 7.071 0.658 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.007 4.499 0.902 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.731 4.593 0.693 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.550 5.261 -1.193 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.090 5.361 -3.737 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.530 5.001 -1.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.225 5.326 -5.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.846 5.031 -3.170 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.703 5.195 -5.366 1.00 0.00 H new ATOM 401 N HIS A 28 -1.996 6.762 3.123 1.00 0.00 N ATOM 402 CA HIS A 28 -2.085 6.677 4.606 1.00 0.00 C ATOM 403 C HIS A 28 -1.629 5.269 4.986 1.00 0.00 C ATOM 404 O HIS A 28 -2.005 4.300 4.356 1.00 0.00 O ATOM 405 CB HIS A 28 -3.527 6.885 5.080 1.00 0.00 C ATOM 406 CG HIS A 28 -3.859 8.351 5.115 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.821 8.904 4.289 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.381 9.384 5.880 1.00 0.00 C ATOM 409 CE1 HIS A 28 -4.894 10.219 4.570 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.035 10.563 5.534 1.00 0.00 N ATOM 0 H HIS A 28 -2.845 7.060 2.642 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.469 7.447 5.070 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.215 6.365 4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.657 6.452 6.072 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.375 8.406 3.593 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.614 9.296 6.635 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.563 10.909 4.078 1.00 0.00 H new ATOM 418 N VAL A 29 -0.820 5.138 5.986 1.00 0.00 N ATOM 419 CA VAL A 29 -0.345 3.787 6.369 1.00 0.00 C ATOM 420 C VAL A 29 -1.547 2.879 6.605 1.00 0.00 C ATOM 421 O VAL A 29 -1.442 1.669 6.573 1.00 0.00 O ATOM 422 CB VAL A 29 0.484 3.897 7.646 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.605 2.523 8.308 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.873 4.425 7.293 1.00 0.00 C ATOM 0 H VAL A 29 -0.465 5.905 6.557 1.00 0.00 H new ATOM 0 HA VAL A 29 0.269 3.366 5.573 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.004 4.581 8.341 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.198 2.609 9.219 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.389 2.150 8.556 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.092 1.830 7.622 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.472 4.507 8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.357 3.739 6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.782 5.407 6.829 1.00 0.00 H new ATOM 434 N GLU A 30 -2.690 3.453 6.856 1.00 0.00 N ATOM 435 CA GLU A 30 -3.898 2.622 7.111 1.00 0.00 C ATOM 436 C GLU A 30 -4.697 2.417 5.818 1.00 0.00 C ATOM 437 O GLU A 30 -5.457 1.476 5.701 1.00 0.00 O ATOM 438 CB GLU A 30 -4.784 3.309 8.152 1.00 0.00 C ATOM 439 CG GLU A 30 -4.990 4.776 7.769 1.00 0.00 C ATOM 440 CD GLU A 30 -6.189 5.342 8.532 1.00 0.00 C ATOM 441 OE1 GLU A 30 -6.658 4.674 9.440 1.00 0.00 O ATOM 442 OE2 GLU A 30 -6.619 6.433 8.197 1.00 0.00 O ATOM 0 H GLU A 30 -2.840 4.461 6.896 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.577 1.649 7.483 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.747 2.802 8.216 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.322 3.242 9.137 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.094 5.352 8.000 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.156 4.862 6.695 1.00 0.00 H new ATOM 449 N HIS A 31 -4.545 3.282 4.846 1.00 0.00 N ATOM 450 CA HIS A 31 -5.318 3.111 3.575 1.00 0.00 C ATOM 451 C HIS A 31 -4.467 2.397 2.531 1.00 0.00 C ATOM 452 O HIS A 31 -4.957 2.015 1.487 1.00 0.00 O ATOM 453 CB HIS A 31 -5.754 4.476 3.033 1.00 0.00 C ATOM 454 CG HIS A 31 -6.640 5.158 4.042 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.799 6.540 4.100 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.435 4.650 5.041 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.660 6.803 5.102 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.076 5.689 5.706 1.00 0.00 N ATOM 0 H HIS A 31 -3.926 4.092 4.875 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.202 2.510 3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.880 5.093 2.825 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.287 4.351 2.091 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.545 3.601 5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.976 7.797 5.383 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.726 5.615 6.489 1.00 0.00 H new ATOM 466 N PHE A 32 -3.211 2.178 2.796 1.00 0.00 N ATOM 467 CA PHE A 32 -2.388 1.448 1.798 1.00 0.00 C ATOM 468 C PHE A 32 -2.644 -0.031 2.011 1.00 0.00 C ATOM 469 O PHE A 32 -2.184 -0.625 2.964 1.00 0.00 O ATOM 470 CB PHE A 32 -0.898 1.749 1.962 1.00 0.00 C ATOM 471 CG PHE A 32 -0.184 1.268 0.717 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.501 1.827 -0.529 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.768 0.247 0.801 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.136 1.368 -1.685 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.402 -0.214 -0.360 1.00 0.00 C ATOM 476 CZ PHE A 32 1.086 0.346 -1.601 1.00 0.00 C ATOM 0 H PHE A 32 -2.726 2.467 3.645 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.663 1.762 0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.738 2.818 2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.503 1.248 2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.238 2.613 -0.596 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.014 -0.185 1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.106 1.803 -2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.136 -1.003 -0.296 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.576 -0.011 -2.495 1.00 0.00 H new ATOM 486 N VAL A 33 -3.423 -0.612 1.153 1.00 0.00 N ATOM 487 CA VAL A 33 -3.779 -2.041 1.313 1.00 0.00 C ATOM 488 C VAL A 33 -3.489 -2.822 0.041 1.00 0.00 C ATOM 489 O VAL A 33 -3.065 -2.290 -0.966 1.00 0.00 O ATOM 490 CB VAL A 33 -5.278 -2.135 1.593 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.640 -1.325 2.847 1.00 0.00 C ATOM 492 CG2 VAL A 33 -6.041 -1.579 0.385 1.00 0.00 C ATOM 0 H VAL A 33 -3.833 -0.154 0.339 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.189 -2.459 2.129 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.549 -3.177 1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.711 -1.402 3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.094 -1.718 3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.372 -0.279 2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.113 -1.640 0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.760 -0.538 0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.793 -2.163 -0.502 1.00 0.00 H new ATOM 502 N CYS A 34 -3.746 -4.090 0.101 1.00 0.00 N ATOM 503 CA CYS A 34 -3.536 -4.975 -1.069 1.00 0.00 C ATOM 504 C CYS A 34 -4.560 -4.652 -2.155 1.00 0.00 C ATOM 505 O CYS A 34 -5.672 -4.248 -1.878 1.00 0.00 O ATOM 506 CB CYS A 34 -3.716 -6.411 -0.600 1.00 0.00 C ATOM 507 SG CYS A 34 -4.084 -7.492 -2.002 1.00 0.00 S ATOM 0 H CYS A 34 -4.102 -4.563 0.932 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.538 -4.830 -1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.811 -6.752 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.524 -6.463 0.129 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.075 -8.731 -1.609 1.00 0.00 H new ATOM 512 N ALA A 35 -4.189 -4.829 -3.391 1.00 0.00 N ATOM 513 CA ALA A 35 -5.127 -4.538 -4.505 1.00 0.00 C ATOM 514 C ALA A 35 -5.934 -5.801 -4.836 1.00 0.00 C ATOM 515 O ALA A 35 -6.405 -5.976 -5.942 1.00 0.00 O ATOM 516 CB ALA A 35 -4.313 -4.101 -5.724 1.00 0.00 C ATOM 0 H ALA A 35 -3.270 -5.165 -3.678 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.818 -3.744 -4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.987 -3.883 -6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.740 -3.207 -5.478 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.631 -4.901 -6.012 1.00 0.00 H new ATOM 522 N LYS A 36 -6.093 -6.682 -3.879 1.00 0.00 N ATOM 523 CA LYS A 36 -6.869 -7.941 -4.124 1.00 0.00 C ATOM 524 C LYS A 36 -7.812 -8.213 -2.950 1.00 0.00 C ATOM 525 O LYS A 36 -8.873 -8.783 -3.117 1.00 0.00 O ATOM 526 CB LYS A 36 -5.902 -9.126 -4.258 1.00 0.00 C ATOM 527 CG LYS A 36 -6.677 -10.404 -4.601 1.00 0.00 C ATOM 528 CD LYS A 36 -7.428 -10.222 -5.929 1.00 0.00 C ATOM 529 CE LYS A 36 -7.545 -11.569 -6.647 1.00 0.00 C ATOM 530 NZ LYS A 36 -8.683 -11.522 -7.607 1.00 0.00 N ATOM 0 H LYS A 36 -5.718 -6.584 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.446 -7.822 -5.041 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.166 -8.918 -5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.352 -9.264 -3.327 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.990 -11.247 -4.675 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.383 -10.636 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.420 -9.811 -5.743 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.901 -9.507 -6.561 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.618 -11.793 -7.175 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.700 -12.368 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.763 -12.437 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.565 -11.326 -7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.517 -10.770 -8.306 1.00 0.00 H new ATOM 544 N CYS A 37 -7.425 -7.835 -1.762 1.00 0.00 N ATOM 545 CA CYS A 37 -8.290 -8.097 -0.569 1.00 0.00 C ATOM 546 C CYS A 37 -8.475 -6.813 0.240 1.00 0.00 C ATOM 547 O CYS A 37 -9.244 -6.772 1.179 1.00 0.00 O ATOM 548 CB CYS A 37 -7.607 -9.146 0.306 1.00 0.00 C ATOM 549 SG CYS A 37 -6.043 -8.478 0.908 1.00 0.00 S ATOM 0 H CYS A 37 -6.547 -7.356 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.267 -8.451 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.250 -9.414 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.432 -10.058 -0.266 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.244 -8.271 -0.096 1.00 0.00 H new ATOM 554 N GLU A 38 -7.772 -5.770 -0.104 1.00 0.00 N ATOM 555 CA GLU A 38 -7.903 -4.502 0.651 1.00 0.00 C ATOM 556 C GLU A 38 -7.543 -4.741 2.112 1.00 0.00 C ATOM 557 O GLU A 38 -8.185 -4.239 3.011 1.00 0.00 O ATOM 558 CB GLU A 38 -9.335 -3.968 0.544 1.00 0.00 C ATOM 559 CG GLU A 38 -9.718 -3.817 -0.931 1.00 0.00 C ATOM 560 CD GLU A 38 -10.048 -5.190 -1.519 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.114 -5.702 -1.218 1.00 0.00 O ATOM 562 OE2 GLU A 38 -9.229 -5.708 -2.261 1.00 0.00 O ATOM 0 H GLU A 38 -7.110 -5.746 -0.880 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.223 -3.762 0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.026 -4.649 1.042 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.414 -3.006 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.577 -3.153 -1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.898 -3.361 -1.485 1.00 0.00 H new ATOM 569 N LYS A 39 -6.499 -5.487 2.349 1.00 0.00 N ATOM 570 CA LYS A 39 -6.058 -5.746 3.746 1.00 0.00 C ATOM 571 C LYS A 39 -4.897 -4.782 4.047 1.00 0.00 C ATOM 572 O LYS A 39 -3.827 -4.933 3.491 1.00 0.00 O ATOM 573 CB LYS A 39 -5.579 -7.194 3.866 1.00 0.00 C ATOM 574 CG LYS A 39 -5.324 -7.537 5.342 1.00 0.00 C ATOM 575 CD LYS A 39 -5.982 -8.877 5.684 1.00 0.00 C ATOM 576 CE LYS A 39 -5.435 -9.389 7.018 1.00 0.00 C ATOM 577 NZ LYS A 39 -3.958 -9.562 6.916 1.00 0.00 N ATOM 0 H LYS A 39 -5.929 -5.931 1.628 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.875 -5.591 4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.326 -7.870 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.666 -7.334 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.252 -7.588 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.724 -6.751 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.064 -8.758 5.744 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.784 -9.603 4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.675 -8.686 7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.906 -10.337 7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.652 -10.319 7.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.705 -9.814 5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.485 -8.673 7.178 1.00 0.00 H new ATOM 591 N PRO A 40 -5.140 -3.790 4.875 1.00 0.00 N ATOM 592 CA PRO A 40 -4.118 -2.775 5.191 1.00 0.00 C ATOM 593 C PRO A 40 -2.926 -3.365 5.931 1.00 0.00 C ATOM 594 O PRO A 40 -3.055 -4.187 6.816 1.00 0.00 O ATOM 595 CB PRO A 40 -4.830 -1.757 6.085 1.00 0.00 C ATOM 596 CG PRO A 40 -6.242 -2.303 6.384 1.00 0.00 C ATOM 597 CD PRO A 40 -6.429 -3.592 5.565 1.00 0.00 C ATOM 0 HA PRO A 40 -3.718 -2.336 4.277 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.274 -1.606 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.891 -0.789 5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.356 -2.507 7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.001 -1.567 6.118 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.667 -4.439 6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.248 -3.493 4.853 1.00 0.00 H new ATOM 605 N PHE A 41 -1.765 -2.904 5.580 1.00 0.00 N ATOM 606 CA PHE A 41 -0.523 -3.374 6.261 1.00 0.00 C ATOM 607 C PHE A 41 -0.161 -2.376 7.358 1.00 0.00 C ATOM 608 O PHE A 41 0.886 -1.761 7.335 1.00 0.00 O ATOM 609 CB PHE A 41 0.622 -3.461 5.257 1.00 0.00 C ATOM 610 CG PHE A 41 0.067 -3.807 3.904 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.368 -5.107 3.647 1.00 0.00 C ATOM 612 CD2 PHE A 41 -0.003 -2.832 2.904 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.870 -5.439 2.387 1.00 0.00 C ATOM 614 CE2 PHE A 41 -0.508 -3.161 1.643 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.939 -4.466 1.382 1.00 0.00 C ATOM 0 H PHE A 41 -1.616 -2.214 4.843 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.692 -4.362 6.690 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.156 -2.512 5.213 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.342 -4.217 5.572 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.317 -5.857 4.423 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.333 -1.826 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.205 -6.446 2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.565 -2.408 0.871 1.00 0.00 H new ATOM 0 HZ PHE A 41 -1.325 -4.723 0.406 1.00 0.00 H new ATOM 625 N LEU A 42 -1.026 -2.207 8.311 1.00 0.00 N ATOM 626 CA LEU A 42 -0.752 -1.237 9.413 1.00 0.00 C ATOM 627 C LEU A 42 0.718 -1.325 9.828 1.00 0.00 C ATOM 628 O LEU A 42 1.435 -0.344 9.817 1.00 0.00 O ATOM 629 CB LEU A 42 -1.642 -1.582 10.611 1.00 0.00 C ATOM 630 CG LEU A 42 -2.999 -0.886 10.453 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.602 -1.271 9.114 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.947 -1.320 11.572 1.00 0.00 C ATOM 0 H LEU A 42 -1.917 -2.699 8.380 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.965 -0.224 9.070 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.780 -2.661 10.677 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.163 -1.264 11.537 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.855 0.193 10.505 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.568 -0.779 8.995 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.934 -0.959 8.311 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.738 -2.352 9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.908 -0.819 11.450 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.092 -2.399 11.528 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.518 -1.051 12.537 1.00 0.00 H new ATOM 644 N GLY A 43 1.167 -2.492 10.190 1.00 0.00 N ATOM 645 CA GLY A 43 2.593 -2.656 10.606 1.00 0.00 C ATOM 646 C GLY A 43 3.217 -3.828 9.848 1.00 0.00 C ATOM 647 O GLY A 43 4.150 -4.453 10.313 1.00 0.00 O ATOM 0 H GLY A 43 0.609 -3.345 10.217 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.149 -1.741 10.403 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.651 -2.832 11.680 1.00 0.00 H new ATOM 651 N HIS A 44 2.705 -4.133 8.686 1.00 0.00 N ATOM 652 CA HIS A 44 3.262 -5.273 7.892 1.00 0.00 C ATOM 653 C HIS A 44 3.847 -4.749 6.578 1.00 0.00 C ATOM 654 O HIS A 44 3.512 -3.676 6.119 1.00 0.00 O ATOM 655 CB HIS A 44 2.142 -6.271 7.579 1.00 0.00 C ATOM 656 CG HIS A 44 1.931 -7.182 8.757 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.718 -8.544 8.610 1.00 0.00 N ATOM 658 CD2 HIS A 44 1.900 -6.941 10.106 1.00 0.00 C ATOM 659 CE1 HIS A 44 1.568 -9.066 9.842 1.00 0.00 C ATOM 660 NE2 HIS A 44 1.670 -8.131 10.790 1.00 0.00 N ATOM 0 H HIS A 44 1.924 -3.643 8.249 1.00 0.00 H new ATOM 0 HA HIS A 44 4.045 -5.765 8.470 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.220 -5.737 7.350 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.399 -6.856 6.696 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.034 -5.974 10.568 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.387 -10.112 10.039 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.595 -8.261 11.799 1.00 0.00 H new ATOM 668 N ARG A 45 4.712 -5.510 5.965 1.00 0.00 N ATOM 669 CA ARG A 45 5.310 -5.066 4.671 1.00 0.00 C ATOM 670 C ARG A 45 4.281 -5.277 3.560 1.00 0.00 C ATOM 671 O ARG A 45 3.365 -6.064 3.699 1.00 0.00 O ATOM 672 CB ARG A 45 6.573 -5.891 4.368 1.00 0.00 C ATOM 673 CG ARG A 45 6.186 -7.197 3.664 1.00 0.00 C ATOM 674 CD ARG A 45 7.334 -8.220 3.764 1.00 0.00 C ATOM 675 NE ARG A 45 6.865 -9.468 4.452 1.00 0.00 N ATOM 676 CZ ARG A 45 6.181 -9.417 5.565 1.00 0.00 C ATOM 677 NH1 ARG A 45 5.934 -8.272 6.138 1.00 0.00 N ATOM 678 NH2 ARG A 45 5.756 -10.521 6.117 1.00 0.00 N ATOM 0 H ARG A 45 5.031 -6.418 6.302 1.00 0.00 H new ATOM 0 HA ARG A 45 5.584 -4.013 4.733 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.252 -5.315 3.738 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.106 -6.110 5.293 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.283 -7.608 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.956 -6.999 2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.701 -8.463 2.767 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.169 -7.786 4.314 1.00 0.00 H new ATOM 0 HE ARG A 45 7.085 -10.376 4.043 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.275 -7.407 5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.400 -8.241 7.006 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.958 -11.420 5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.222 -10.484 6.985 1.00 0.00 H new ATOM 692 N HIS A 46 4.425 -4.595 2.456 1.00 0.00 N ATOM 693 CA HIS A 46 3.454 -4.778 1.338 1.00 0.00 C ATOM 694 C HIS A 46 4.172 -5.335 0.121 1.00 0.00 C ATOM 695 O HIS A 46 5.382 -5.455 0.091 1.00 0.00 O ATOM 696 CB HIS A 46 2.824 -3.443 0.959 1.00 0.00 C ATOM 697 CG HIS A 46 3.873 -2.366 0.987 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.287 -1.765 2.164 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.601 -1.773 -0.016 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.226 -0.855 1.845 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.456 -0.819 0.529 1.00 0.00 N ATOM 0 H HIS A 46 5.170 -3.921 2.280 1.00 0.00 H new ATOM 0 HA HIS A 46 2.678 -5.469 1.667 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.381 -3.507 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.019 -3.199 1.652 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.522 -2.011 -1.067 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.732 -0.230 2.565 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.116 -0.221 0.031 1.00 0.00 H new ATOM 709 N TYR A 47 3.423 -5.682 -0.880 1.00 0.00 N ATOM 710 CA TYR A 47 4.022 -6.247 -2.112 1.00 0.00 C ATOM 711 C TYR A 47 3.348 -5.590 -3.323 1.00 0.00 C ATOM 712 O TYR A 47 2.139 -5.510 -3.403 1.00 0.00 O ATOM 713 CB TYR A 47 3.791 -7.751 -2.073 1.00 0.00 C ATOM 714 CG TYR A 47 4.038 -8.215 -0.651 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.073 -7.980 0.339 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.240 -8.847 -0.312 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.306 -8.382 1.657 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.469 -9.244 1.013 1.00 0.00 C ATOM 719 CZ TYR A 47 4.505 -9.013 1.992 1.00 0.00 C ATOM 720 OH TYR A 47 4.737 -9.412 3.292 1.00 0.00 O ATOM 0 H TYR A 47 2.407 -5.597 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 47 5.093 -6.055 -2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.774 -7.990 -2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.463 -8.260 -2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.147 -7.487 0.082 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.989 -9.028 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.559 -8.204 2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.396 -9.731 1.276 1.00 0.00 H new ATOM 0 HH TYR A 47 5.149 -10.301 3.293 1.00 0.00 H new ATOM 730 N GLU A 48 4.127 -5.073 -4.240 1.00 0.00 N ATOM 731 CA GLU A 48 3.538 -4.362 -5.419 1.00 0.00 C ATOM 732 C GLU A 48 3.584 -5.222 -6.680 1.00 0.00 C ATOM 733 O GLU A 48 4.459 -6.044 -6.866 1.00 0.00 O ATOM 734 CB GLU A 48 4.332 -3.075 -5.668 1.00 0.00 C ATOM 735 CG GLU A 48 3.829 -1.974 -4.733 1.00 0.00 C ATOM 736 CD GLU A 48 4.632 -0.694 -4.970 1.00 0.00 C ATOM 737 OE1 GLU A 48 4.919 -0.404 -6.119 1.00 0.00 O ATOM 738 OE2 GLU A 48 4.945 -0.026 -3.999 1.00 0.00 O ATOM 0 H GLU A 48 5.146 -5.112 -4.224 1.00 0.00 H new ATOM 0 HA GLU A 48 2.494 -4.142 -5.196 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.394 -3.252 -5.499 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.222 -2.763 -6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.769 -1.789 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.928 -2.291 -3.695 1.00 0.00 H new ATOM 745 N ARG A 49 2.639 -5.009 -7.559 1.00 0.00 N ATOM 746 CA ARG A 49 2.599 -5.776 -8.838 1.00 0.00 C ATOM 747 C ARG A 49 2.105 -4.865 -9.967 1.00 0.00 C ATOM 748 O ARG A 49 1.145 -4.140 -9.819 1.00 0.00 O ATOM 749 CB ARG A 49 1.655 -6.970 -8.698 1.00 0.00 C ATOM 750 CG ARG A 49 1.576 -7.741 -10.033 1.00 0.00 C ATOM 751 CD ARG A 49 0.113 -7.936 -10.440 1.00 0.00 C ATOM 752 NE ARG A 49 0.043 -8.221 -11.901 1.00 0.00 N ATOM 753 CZ ARG A 49 -1.068 -8.657 -12.430 1.00 0.00 C ATOM 754 NH1 ARG A 49 -2.132 -8.794 -11.690 1.00 0.00 N ATOM 755 NH2 ARG A 49 -1.117 -8.947 -13.702 1.00 0.00 N ATOM 0 H ARG A 49 1.887 -4.330 -7.443 1.00 0.00 H new ATOM 0 HA ARG A 49 3.601 -6.135 -9.071 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.008 -7.632 -7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.662 -6.627 -8.408 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.108 -7.193 -10.811 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.066 -8.709 -9.933 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.327 -8.758 -9.876 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.465 -7.042 -10.204 1.00 0.00 H new ATOM 0 HE ARG A 49 0.864 -8.075 -12.488 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.097 -8.561 -10.698 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.000 -9.135 -12.103 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.287 -8.833 -14.283 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -1.986 -9.288 -14.114 1.00 0.00 H new ATOM 769 N LYS A 50 2.779 -4.907 -11.087 1.00 0.00 N ATOM 770 CA LYS A 50 2.415 -4.067 -12.267 1.00 0.00 C ATOM 771 C LYS A 50 1.946 -2.703 -11.806 1.00 0.00 C ATOM 772 O LYS A 50 1.212 -2.017 -12.489 1.00 0.00 O ATOM 773 CB LYS A 50 1.335 -4.752 -13.123 1.00 0.00 C ATOM 774 CG LYS A 50 -0.011 -4.817 -12.379 1.00 0.00 C ATOM 775 CD LYS A 50 -1.146 -4.364 -13.308 1.00 0.00 C ATOM 776 CE LYS A 50 -1.178 -5.236 -14.570 1.00 0.00 C ATOM 777 NZ LYS A 50 -0.716 -6.612 -14.240 1.00 0.00 N ATOM 0 H LYS A 50 3.590 -5.507 -11.236 1.00 0.00 H new ATOM 0 HA LYS A 50 3.302 -3.944 -12.889 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.210 -4.207 -14.059 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.659 -5.760 -13.382 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.196 -5.834 -12.034 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.022 -4.181 -11.494 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.101 -4.431 -12.787 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.005 -3.319 -13.583 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.189 -5.269 -14.976 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.540 -4.802 -15.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.046 -7.274 -14.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.323 -6.629 -14.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.101 -6.896 -13.317 1.00 0.00 H new ATOM 791 N GLY A 51 2.387 -2.295 -10.657 1.00 0.00 N ATOM 792 CA GLY A 51 1.991 -0.959 -10.155 1.00 0.00 C ATOM 793 C GLY A 51 0.744 -1.062 -9.282 1.00 0.00 C ATOM 794 O GLY A 51 -0.055 -0.150 -9.214 1.00 0.00 O ATOM 0 H GLY A 51 3.004 -2.828 -10.044 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.809 -0.523 -9.581 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.800 -0.291 -10.995 1.00 0.00 H new ATOM 798 N LEU A 52 0.576 -2.159 -8.607 1.00 0.00 N ATOM 799 CA LEU A 52 -0.609 -2.321 -7.720 1.00 0.00 C ATOM 800 C LEU A 52 -0.182 -3.071 -6.466 1.00 0.00 C ATOM 801 O LEU A 52 0.617 -3.985 -6.516 1.00 0.00 O ATOM 802 CB LEU A 52 -1.709 -3.101 -8.442 1.00 0.00 C ATOM 803 CG LEU A 52 -2.515 -2.161 -9.337 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.568 -2.979 -10.089 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.204 -1.089 -8.478 1.00 0.00 C ATOM 0 H LEU A 52 1.211 -2.957 -8.630 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.001 -1.340 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.268 -3.898 -9.041 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.367 -3.576 -7.714 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.852 -1.669 -10.049 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.151 -2.319 -10.732 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.074 -3.736 -10.698 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.230 -3.465 -9.373 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.778 -0.421 -9.121 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.873 -1.569 -7.764 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.450 -0.515 -7.939 1.00 0.00 H new ATOM 817 N ALA A 53 -0.688 -2.675 -5.336 1.00 0.00 N ATOM 818 CA ALA A 53 -0.288 -3.346 -4.072 1.00 0.00 C ATOM 819 C ALA A 53 -0.948 -4.712 -3.948 1.00 0.00 C ATOM 820 O ALA A 53 -2.037 -4.944 -4.430 1.00 0.00 O ATOM 821 CB ALA A 53 -0.716 -2.496 -2.879 1.00 0.00 C ATOM 0 H ALA A 53 -1.361 -1.916 -5.232 1.00 0.00 H new ATOM 0 HA ALA A 53 0.795 -3.468 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.421 -2.992 -1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.235 -1.520 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.798 -2.369 -2.893 1.00 0.00 H new ATOM 827 N TYR A 54 -0.290 -5.609 -3.272 1.00 0.00 N ATOM 828 CA TYR A 54 -0.855 -6.959 -3.066 1.00 0.00 C ATOM 829 C TYR A 54 -0.259 -7.529 -1.795 1.00 0.00 C ATOM 830 O TYR A 54 0.917 -7.394 -1.555 1.00 0.00 O ATOM 831 CB TYR A 54 -0.487 -7.858 -4.237 1.00 0.00 C ATOM 832 CG TYR A 54 -1.368 -7.528 -5.402 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.648 -8.076 -5.493 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.902 -6.664 -6.387 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.466 -7.752 -6.587 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.709 -6.342 -7.470 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.994 -6.884 -7.576 1.00 0.00 C ATOM 838 OH TYR A 54 -3.793 -6.563 -8.654 1.00 0.00 O ATOM 0 H TYR A 54 0.626 -5.458 -2.850 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.941 -6.902 -2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.560 -7.717 -4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.607 -8.905 -3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.008 -8.746 -4.726 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.089 -6.243 -6.309 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.458 -8.172 -6.664 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.343 -5.671 -8.233 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.312 -5.948 -9.246 1.00 0.00 H new ATOM 848 N CYS A 55 -1.038 -8.158 -0.970 1.00 0.00 N ATOM 849 CA CYS A 55 -0.449 -8.712 0.272 1.00 0.00 C ATOM 850 C CYS A 55 0.702 -9.649 -0.106 1.00 0.00 C ATOM 851 O CYS A 55 0.975 -9.880 -1.267 1.00 0.00 O ATOM 852 CB CYS A 55 -1.492 -9.528 1.040 1.00 0.00 C ATOM 853 SG CYS A 55 -2.824 -8.455 1.610 1.00 0.00 S ATOM 0 H CYS A 55 -2.038 -8.311 -1.097 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.100 -7.889 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -1.895 -10.312 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.023 -10.022 1.891 1.00 0.00 H new ATOM 0 HG CYS A 55 -3.959 -8.887 1.145 1.00 0.00 H new ATOM 858 N GLU A 56 1.361 -10.206 0.869 1.00 0.00 N ATOM 859 CA GLU A 56 2.483 -11.151 0.582 1.00 0.00 C ATOM 860 C GLU A 56 1.955 -12.363 -0.189 1.00 0.00 C ATOM 861 O GLU A 56 2.609 -12.891 -1.068 1.00 0.00 O ATOM 862 CB GLU A 56 3.072 -11.656 1.904 1.00 0.00 C ATOM 863 CG GLU A 56 4.404 -12.362 1.639 1.00 0.00 C ATOM 864 CD GLU A 56 5.151 -12.553 2.961 1.00 0.00 C ATOM 865 OE1 GLU A 56 5.016 -11.702 3.824 1.00 0.00 O ATOM 866 OE2 GLU A 56 5.848 -13.546 3.086 1.00 0.00 O ATOM 0 H GLU A 56 1.173 -10.049 1.859 1.00 0.00 H new ATOM 0 HA GLU A 56 3.240 -10.630 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.222 -10.821 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.375 -12.342 2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.228 -13.328 1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.009 -11.774 0.949 1.00 0.00 H new ATOM 873 N THR A 57 0.792 -12.832 0.169 1.00 0.00 N ATOM 874 CA THR A 57 0.222 -14.040 -0.494 1.00 0.00 C ATOM 875 C THR A 57 -0.547 -13.681 -1.761 1.00 0.00 C ATOM 876 O THR A 57 -0.460 -14.374 -2.752 1.00 0.00 O ATOM 877 CB THR A 57 -0.717 -14.753 0.483 1.00 0.00 C ATOM 878 OG1 THR A 57 0.037 -15.270 1.569 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.434 -15.898 -0.235 1.00 0.00 C ATOM 0 H THR A 57 0.206 -12.427 0.899 1.00 0.00 H new ATOM 0 HA THR A 57 1.049 -14.692 -0.777 1.00 0.00 H new ATOM 0 HB THR A 57 -1.456 -14.045 0.858 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.563 -15.725 2.196 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.102 -16.404 0.463 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.014 -15.499 -1.067 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.698 -16.608 -0.613 1.00 0.00 H new ATOM 887 N HIS A 58 -1.306 -12.627 -1.754 1.00 0.00 N ATOM 888 CA HIS A 58 -2.065 -12.290 -2.977 1.00 0.00 C ATOM 889 C HIS A 58 -1.077 -11.887 -4.052 1.00 0.00 C ATOM 890 O HIS A 58 -1.153 -12.338 -5.175 1.00 0.00 O ATOM 891 CB HIS A 58 -3.051 -11.161 -2.685 1.00 0.00 C ATOM 892 CG HIS A 58 -4.065 -11.653 -1.678 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.563 -10.865 -0.639 1.00 0.00 N ATOM 894 CD2 HIS A 58 -4.685 -12.873 -1.543 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.433 -11.621 0.058 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.544 -12.848 -0.451 1.00 0.00 N ATOM 0 H HIS A 58 -1.431 -11.993 -0.965 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.641 -13.150 -3.319 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.524 -10.290 -2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.550 -10.848 -3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.528 -13.724 -2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.976 -11.275 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.134 -13.607 -0.111 1.00 0.00 H new ATOM 904 N TYR A 59 -0.118 -11.080 -3.716 1.00 0.00 N ATOM 905 CA TYR A 59 0.885 -10.700 -4.719 1.00 0.00 C ATOM 906 C TYR A 59 1.415 -11.973 -5.326 1.00 0.00 C ATOM 907 O TYR A 59 1.392 -12.186 -6.522 1.00 0.00 O ATOM 908 CB TYR A 59 2.042 -9.996 -4.025 1.00 0.00 C ATOM 909 CG TYR A 59 3.175 -9.819 -5.001 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.903 -9.520 -6.338 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.501 -9.960 -4.573 1.00 0.00 C ATOM 912 CE1 TYR A 59 3.944 -9.359 -7.242 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.548 -9.796 -5.483 1.00 0.00 C ATOM 914 CZ TYR A 59 5.271 -9.493 -6.820 1.00 0.00 C ATOM 915 OH TYR A 59 6.303 -9.333 -7.723 1.00 0.00 O ATOM 0 H TYR A 59 0.009 -10.671 -2.790 1.00 0.00 H new ATOM 0 HA TYR A 59 0.446 -10.045 -5.472 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.718 -9.026 -3.646 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.375 -10.579 -3.166 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.881 -9.414 -6.669 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.714 -10.195 -3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.729 -9.129 -8.275 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.571 -9.903 -5.154 1.00 0.00 H new ATOM 0 HH TYR A 59 7.160 -9.458 -7.265 1.00 0.00 H new ATOM 925 N ASN A 60 1.899 -12.818 -4.481 1.00 0.00 N ATOM 926 CA ASN A 60 2.447 -14.092 -4.959 1.00 0.00 C ATOM 927 C ASN A 60 1.329 -14.908 -5.593 1.00 0.00 C ATOM 928 O ASN A 60 1.477 -15.439 -6.676 1.00 0.00 O ATOM 929 CB ASN A 60 3.059 -14.867 -3.795 1.00 0.00 C ATOM 930 CG ASN A 60 4.354 -14.187 -3.347 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.054 -13.600 -4.147 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.703 -14.239 -2.090 1.00 0.00 N ATOM 0 H ASN A 60 1.938 -12.678 -3.471 1.00 0.00 H new ATOM 0 HA ASN A 60 3.225 -13.899 -5.698 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.354 -14.912 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 60 3.262 -15.895 -4.096 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.563 -13.787 -1.780 1.00 0.00 H new ATOM 0 HD22 ASN A 60 4.115 -14.732 -1.418 1.00 0.00 H new ATOM 939 N GLN A 61 0.196 -14.995 -4.948 1.00 0.00 N ATOM 940 CA GLN A 61 -0.922 -15.762 -5.567 1.00 0.00 C ATOM 941 C GLN A 61 -1.117 -15.193 -6.961 1.00 0.00 C ATOM 942 O GLN A 61 -1.418 -15.889 -7.910 1.00 0.00 O ATOM 943 CB GLN A 61 -2.210 -15.586 -4.758 1.00 0.00 C ATOM 944 CG GLN A 61 -3.223 -16.654 -5.176 1.00 0.00 C ATOM 945 CD GLN A 61 -4.447 -16.583 -4.260 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.534 -16.267 -4.702 1.00 0.00 O ATOM 947 NE2 GLN A 61 -4.316 -16.865 -2.993 1.00 0.00 N ATOM 0 H GLN A 61 -0.001 -14.578 -4.038 1.00 0.00 H new ATOM 0 HA GLN A 61 -0.689 -16.827 -5.594 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -1.997 -15.668 -3.692 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.624 -14.591 -4.924 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.522 -16.501 -6.213 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.769 -17.643 -5.118 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -3.404 -17.130 -2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -5.126 -16.820 -2.374 1.00 0.00 H new ATOM 956 N LEU A 62 -0.914 -13.915 -7.074 1.00 0.00 N ATOM 957 CA LEU A 62 -1.046 -13.238 -8.386 1.00 0.00 C ATOM 958 C LEU A 62 0.200 -13.519 -9.229 1.00 0.00 C ATOM 959 O LEU A 62 0.120 -13.741 -10.420 1.00 0.00 O ATOM 960 CB LEU A 62 -1.175 -11.724 -8.159 1.00 0.00 C ATOM 961 CG LEU A 62 -2.654 -11.314 -8.066 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.140 -11.398 -6.620 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.805 -9.879 -8.556 1.00 0.00 C ATOM 0 H LEU A 62 -0.658 -13.302 -6.300 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.929 -13.610 -8.906 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.656 -11.443 -7.243 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.694 -11.186 -8.976 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.248 -11.990 -8.681 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.189 -11.105 -6.571 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.032 -12.421 -6.259 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.547 -10.729 -5.997 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.852 -9.581 -8.493 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.201 -9.217 -7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.470 -9.811 -9.591 1.00 0.00 H new ATOM 975 N PHE A 63 1.352 -13.497 -8.620 1.00 0.00 N ATOM 976 CA PHE A 63 2.608 -13.747 -9.387 1.00 0.00 C ATOM 977 C PHE A 63 3.682 -14.329 -8.470 1.00 0.00 C ATOM 978 O PHE A 63 3.884 -15.526 -8.401 1.00 0.00 O ATOM 979 CB PHE A 63 3.113 -12.419 -9.969 1.00 0.00 C ATOM 980 CG PHE A 63 2.519 -12.206 -11.339 1.00 0.00 C ATOM 981 CD1 PHE A 63 1.245 -11.649 -11.463 1.00 0.00 C ATOM 982 CD2 PHE A 63 3.239 -12.575 -12.481 1.00 0.00 C ATOM 983 CE1 PHE A 63 0.684 -11.460 -12.732 1.00 0.00 C ATOM 984 CE2 PHE A 63 2.681 -12.384 -13.751 1.00 0.00 C ATOM 985 CZ PHE A 63 1.403 -11.826 -13.876 1.00 0.00 C ATOM 0 H PHE A 63 1.480 -13.317 -7.624 1.00 0.00 H new ATOM 0 HA PHE A 63 2.400 -14.457 -10.188 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.839 -11.595 -9.311 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.201 -12.428 -10.031 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.692 -11.364 -10.580 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.224 -13.007 -12.383 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -0.303 -11.032 -12.828 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.236 -12.667 -14.633 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.972 -11.678 -14.855 1.00 0.00 H new ATOM 995 N GLY A 64 4.381 -13.479 -7.780 1.00 0.00 N ATOM 996 CA GLY A 64 5.467 -13.948 -6.871 1.00 0.00 C ATOM 997 C GLY A 64 6.617 -14.522 -7.696 1.00 0.00 C ATOM 998 O GLY A 64 7.692 -14.774 -7.190 1.00 0.00 O ATOM 0 H GLY A 64 4.248 -12.468 -7.804 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.824 -13.120 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.082 -14.706 -6.189 1.00 0.00 H new