USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 376 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 45 THR OG1 : rot -161:sc= 1.59 USER MOD Set 1.2: A 48 GLN : amide:sc= 1.71 K(o=3.3,f=2.4) USER MOD Set 2.1: A 8 LYS NZ :NH3+ -129:sc= 2.33 (180deg=-1.32) USER MOD Set 2.2: A 42 ASN : amide:sc= 0.817 K(o=3.1,f=-0.37!) USER MOD Set 3.1: A 7 LYS NZ :NH3+ 138:sc= 1.12 (180deg=-0.429) USER MOD Set 3.2: A 20 TYR OH : rot 157:sc= 2.33 USER MOD Set 4.1: A 4 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 23 SER OG : rot -34:sc= 0.5 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -79:sc= 1.01 USER MOD Single : A 27 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.314) USER MOD Single : A 29 THR OG1 : rot 77:sc= 1.15 USER MOD Single : A 33 TYR OH : rot -62:sc= 1.23 USER MOD Single : A 39 ASN : amide:sc= -2.67 K(o=-2.7,f=-12!) USER MOD Single : A 41 ASN : amide:sc= 2.45 K(o=2.5,f=-7.2!) USER MOD Single : A 47 HIS : no HD1:sc= -0.515 X(o=-0.52,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 14 N ILE A 2 -10.292 -1.180 3.034 1.00 0.96 N ATOM 15 CA ILE A 2 -8.940 -1.240 2.478 1.00 0.91 C ATOM 16 C ILE A 2 -8.531 -0.002 1.678 1.00 0.93 C ATOM 17 O ILE A 2 -7.356 0.340 1.645 1.00 1.37 O ATOM 18 CB ILE A 2 -8.702 -2.551 1.705 1.00 0.96 C ATOM 19 CG1 ILE A 2 -9.469 -2.575 0.370 1.00 0.99 C ATOM 20 CG2 ILE A 2 -9.058 -3.766 2.573 1.00 1.04 C ATOM 21 CD1 ILE A 2 -9.295 -3.895 -0.385 1.00 1.95 C ATOM 0 HA ILE A 2 -8.270 -1.239 3.338 1.00 0.91 H new ATOM 0 HB ILE A 2 -7.640 -2.604 1.465 1.00 0.96 H new ATOM 0 HG12 ILE A 2 -10.529 -2.407 0.561 1.00 0.99 H new ATOM 0 HG13 ILE A 2 -9.124 -1.753 -0.258 1.00 0.99 H new ATOM 0 HG21 ILE A 2 -8.882 -4.681 2.007 1.00 1.04 H new ATOM 0 HG22 ILE A 2 -8.437 -3.768 3.469 1.00 1.04 H new ATOM 0 HG23 ILE A 2 -10.108 -3.713 2.860 1.00 1.04 H new ATOM 0 HD11 ILE A 2 -9.857 -3.857 -1.318 1.00 1.95 H new ATOM 0 HD12 ILE A 2 -8.239 -4.053 -0.603 1.00 1.95 H new ATOM 0 HD13 ILE A 2 -9.665 -4.716 0.228 1.00 1.95 H new ATOM 33 N CYS A 3 -9.485 0.697 1.065 1.00 0.77 N ATOM 34 CA CYS A 3 -9.205 1.958 0.382 1.00 0.89 C ATOM 35 C CYS A 3 -8.532 2.977 1.302 1.00 0.91 C ATOM 36 O CYS A 3 -7.724 3.783 0.853 1.00 1.18 O ATOM 37 CB CYS A 3 -10.512 2.572 -0.139 1.00 0.96 C ATOM 38 SG CYS A 3 -11.234 1.924 -1.666 1.00 1.55 S ATOM 0 H CYS A 3 -10.463 0.409 1.028 1.00 0.77 H new ATOM 0 HA CYS A 3 -8.526 1.729 -0.440 1.00 0.89 H new ATOM 0 HB2 CYS A 3 -11.260 2.472 0.648 1.00 0.96 H new ATOM 0 HB3 CYS A 3 -10.341 3.639 -0.282 1.00 0.96 H new ATOM 43 N SER A 4 -8.915 2.989 2.578 1.00 0.86 N ATOM 44 CA SER A 4 -8.657 4.105 3.469 1.00 1.03 C ATOM 45 C SER A 4 -7.366 3.891 4.259 1.00 0.98 C ATOM 46 O SER A 4 -6.848 4.843 4.840 1.00 1.02 O ATOM 47 CB SER A 4 -9.845 4.251 4.432 1.00 1.14 C ATOM 48 OG SER A 4 -10.698 5.300 4.014 1.00 1.57 O ATOM 0 H SER A 4 -9.415 2.217 3.019 1.00 0.86 H new ATOM 0 HA SER A 4 -8.538 5.013 2.878 1.00 1.03 H new ATOM 0 HB2 SER A 4 -10.403 3.316 4.474 1.00 1.14 H new ATOM 0 HB3 SER A 4 -9.481 4.451 5.440 1.00 1.14 H new ATOM 0 HG SER A 4 -11.450 5.378 4.637 1.00 1.57 H new ATOM 54 N GLU A 5 -6.885 2.649 4.358 1.00 0.94 N ATOM 55 CA GLU A 5 -5.924 2.304 5.392 1.00 0.69 C ATOM 56 C GLU A 5 -4.550 2.916 5.070 1.00 0.86 C ATOM 57 O GLU A 5 -4.203 3.039 3.896 1.00 1.09 O ATOM 58 CB GLU A 5 -5.861 0.783 5.543 1.00 0.74 C ATOM 59 CG GLU A 5 -7.226 0.089 5.671 1.00 1.24 C ATOM 60 CD GLU A 5 -8.029 0.518 6.889 1.00 2.75 C ATOM 61 OE1 GLU A 5 -7.397 0.933 7.881 1.00 3.55 O ATOM 62 OE2 GLU A 5 -9.273 0.387 6.807 1.00 4.25 O ATOM 0 H GLU A 5 -7.145 1.880 3.741 1.00 0.94 H new ATOM 0 HA GLU A 5 -6.241 2.721 6.348 1.00 0.69 H new ATOM 0 HB2 GLU A 5 -5.338 0.368 4.681 1.00 0.74 H new ATOM 0 HB3 GLU A 5 -5.264 0.544 6.423 1.00 0.74 H new ATOM 0 HG2 GLU A 5 -7.811 0.292 4.774 1.00 1.24 H new ATOM 0 HG3 GLU A 5 -7.071 -0.989 5.713 1.00 1.24 H new ATOM 69 N PRO A 6 -3.761 3.325 6.075 1.00 1.04 N ATOM 70 CA PRO A 6 -2.555 4.110 5.853 1.00 1.23 C ATOM 71 C PRO A 6 -1.420 3.301 5.215 1.00 0.93 C ATOM 72 O PRO A 6 -1.448 2.065 5.195 1.00 0.97 O ATOM 73 CB PRO A 6 -2.159 4.637 7.238 1.00 1.81 C ATOM 74 CG PRO A 6 -2.732 3.586 8.190 1.00 1.84 C ATOM 75 CD PRO A 6 -4.031 3.182 7.495 1.00 1.32 C ATOM 0 HA PRO A 6 -2.744 4.914 5.142 1.00 1.23 H new ATOM 0 HB2 PRO A 6 -1.077 4.726 7.341 1.00 1.81 H new ATOM 0 HB3 PRO A 6 -2.580 5.624 7.428 1.00 1.81 H new ATOM 0 HG2 PRO A 6 -2.057 2.739 8.313 1.00 1.84 H new ATOM 0 HG3 PRO A 6 -2.914 3.995 9.184 1.00 1.84 H new ATOM 0 HD2 PRO A 6 -4.308 2.157 7.742 1.00 1.32 H new ATOM 0 HD3 PRO A 6 -4.859 3.820 7.805 1.00 1.32 H new ATOM 83 N LYS A 7 -0.400 4.032 4.733 1.00 0.99 N ATOM 84 CA LYS A 7 0.874 3.476 4.294 1.00 0.74 C ATOM 85 C LYS A 7 1.477 2.710 5.471 1.00 0.84 C ATOM 86 O LYS A 7 1.270 3.071 6.629 1.00 1.16 O ATOM 87 CB LYS A 7 1.825 4.601 3.848 1.00 0.99 C ATOM 88 CG LYS A 7 2.992 4.136 2.983 1.00 0.93 C ATOM 89 CD LYS A 7 4.164 5.138 2.951 1.00 1.61 C ATOM 90 CE LYS A 7 4.030 6.330 1.987 1.00 2.54 C ATOM 91 NZ LYS A 7 3.026 7.327 2.411 1.00 2.66 N ATOM 0 H LYS A 7 -0.448 5.047 4.639 1.00 0.99 H new ATOM 0 HA LYS A 7 0.723 2.811 3.444 1.00 0.74 H new ATOM 0 HB2 LYS A 7 1.253 5.345 3.294 1.00 0.99 H new ATOM 0 HB3 LYS A 7 2.221 5.098 4.734 1.00 0.99 H new ATOM 0 HG2 LYS A 7 3.353 3.177 3.356 1.00 0.93 H new ATOM 0 HG3 LYS A 7 2.638 3.969 1.966 1.00 0.93 H new ATOM 0 HD2 LYS A 7 4.304 5.530 3.959 1.00 1.61 H new ATOM 0 HD3 LYS A 7 5.071 4.592 2.692 1.00 1.61 H new ATOM 0 HE2 LYS A 7 4.999 6.821 1.893 1.00 2.54 H new ATOM 0 HE3 LYS A 7 3.764 5.958 0.998 1.00 2.54 H new ATOM 0 HZ1 LYS A 7 3.401 8.285 2.255 1.00 2.66 H new ATOM 0 HZ2 LYS A 7 2.156 7.201 1.856 1.00 2.66 H new ATOM 0 HZ3 LYS A 7 2.814 7.198 3.421 1.00 2.66 H new ATOM 105 N LYS A 8 2.204 1.636 5.174 1.00 1.07 N ATOM 106 CA LYS A 8 2.399 0.573 6.144 1.00 1.35 C ATOM 107 C LYS A 8 3.688 -0.194 5.856 1.00 1.19 C ATOM 108 O LYS A 8 3.678 -1.352 5.448 1.00 1.58 O ATOM 109 CB LYS A 8 1.138 -0.299 6.131 1.00 2.21 C ATOM 110 CG LYS A 8 0.910 -0.933 4.754 1.00 3.22 C ATOM 111 CD LYS A 8 -0.504 -1.436 4.587 1.00 3.83 C ATOM 112 CE LYS A 8 -0.588 -2.457 3.467 1.00 5.51 C ATOM 113 NZ LYS A 8 -0.087 -3.779 3.901 1.00 6.06 N ATOM 0 H LYS A 8 2.663 1.483 4.276 1.00 1.07 H new ATOM 0 HA LYS A 8 2.530 0.968 7.151 1.00 1.35 H new ATOM 0 HB2 LYS A 8 1.228 -1.082 6.883 1.00 2.21 H new ATOM 0 HB3 LYS A 8 0.273 0.306 6.402 1.00 2.21 H new ATOM 0 HG2 LYS A 8 1.128 -0.200 3.977 1.00 3.22 H new ATOM 0 HG3 LYS A 8 1.607 -1.760 4.616 1.00 3.22 H new ATOM 0 HD2 LYS A 8 -0.847 -1.884 5.519 1.00 3.83 H new ATOM 0 HD3 LYS A 8 -1.169 -0.599 4.372 1.00 3.83 H new ATOM 0 HE2 LYS A 8 -1.622 -2.550 3.134 1.00 5.51 H new ATOM 0 HE3 LYS A 8 -0.008 -2.110 2.612 1.00 5.51 H new ATOM 0 HZ1 LYS A 8 0.613 -4.127 3.215 1.00 6.06 H new ATOM 0 HZ2 LYS A 8 0.358 -3.691 4.837 1.00 6.06 H new ATOM 0 HZ3 LYS A 8 -0.880 -4.450 3.956 1.00 6.06 H new ATOM 127 N VAL A 9 4.825 0.460 6.079 1.00 1.10 N ATOM 128 CA VAL A 9 6.109 -0.207 5.938 1.00 1.02 C ATOM 129 C VAL A 9 6.181 -1.382 6.915 1.00 1.19 C ATOM 130 O VAL A 9 6.603 -2.477 6.549 1.00 1.80 O ATOM 131 CB VAL A 9 7.258 0.799 6.146 1.00 1.13 C ATOM 132 CG1 VAL A 9 8.613 0.137 5.866 1.00 1.30 C ATOM 133 CG2 VAL A 9 7.110 2.036 5.244 1.00 1.30 C ATOM 0 H VAL A 9 4.880 1.440 6.355 1.00 1.10 H new ATOM 0 HA VAL A 9 6.214 -0.605 4.929 1.00 1.02 H new ATOM 0 HB VAL A 9 7.210 1.121 7.186 1.00 1.13 H new ATOM 0 HG11 VAL A 9 9.411 0.863 6.018 1.00 1.30 H new ATOM 0 HG12 VAL A 9 8.754 -0.705 6.544 1.00 1.30 H new ATOM 0 HG13 VAL A 9 8.638 -0.219 4.836 1.00 1.30 H new ATOM 0 HG21 VAL A 9 7.941 2.718 5.423 1.00 1.30 H new ATOM 0 HG22 VAL A 9 7.113 1.727 4.199 1.00 1.30 H new ATOM 0 HG23 VAL A 9 6.171 2.541 5.470 1.00 1.30 H new ATOM 143 N GLY A 10 5.752 -1.138 8.156 1.00 1.15 N ATOM 144 CA GLY A 10 5.903 -2.058 9.265 1.00 1.62 C ATOM 145 C GLY A 10 7.130 -1.635 10.063 1.00 2.07 C ATOM 146 O GLY A 10 7.425 -0.445 10.155 1.00 2.96 O ATOM 0 H GLY A 10 5.280 -0.272 8.414 1.00 1.15 H new ATOM 0 HA2 GLY A 10 5.014 -2.044 9.896 1.00 1.62 H new ATOM 0 HA3 GLY A 10 6.019 -3.079 8.901 1.00 1.62 H new ATOM 150 N ARG A 11 7.847 -2.603 10.633 1.00 2.20 N ATOM 151 CA ARG A 11 9.055 -2.351 11.412 1.00 2.78 C ATOM 152 C ARG A 11 9.947 -3.591 11.366 1.00 2.26 C ATOM 153 O ARG A 11 10.291 -4.160 12.400 1.00 2.23 O ATOM 154 CB ARG A 11 8.682 -1.923 12.843 1.00 3.86 C ATOM 155 CG ARG A 11 7.663 -2.858 13.518 1.00 3.46 C ATOM 156 CD ARG A 11 7.433 -2.464 14.982 1.00 4.49 C ATOM 157 NE ARG A 11 8.645 -2.678 15.790 1.00 5.48 N ATOM 158 CZ ARG A 11 8.780 -2.333 17.082 1.00 6.45 C ATOM 159 NH1 ARG A 11 7.759 -1.761 17.729 1.00 6.75 N ATOM 160 NH2 ARG A 11 9.934 -2.562 17.719 1.00 7.68 N ATOM 0 H ARG A 11 7.602 -3.591 10.566 1.00 2.20 H new ATOM 0 HA ARG A 11 9.624 -1.525 10.984 1.00 2.78 H new ATOM 0 HB2 ARG A 11 9.587 -1.886 13.450 1.00 3.86 H new ATOM 0 HB3 ARG A 11 8.274 -0.913 12.817 1.00 3.86 H new ATOM 0 HG2 ARG A 11 6.718 -2.822 12.976 1.00 3.46 H new ATOM 0 HG3 ARG A 11 8.020 -3.887 13.467 1.00 3.46 H new ATOM 0 HD2 ARG A 11 7.137 -1.416 15.037 1.00 4.49 H new ATOM 0 HD3 ARG A 11 6.611 -3.049 15.394 1.00 4.49 H new ATOM 0 HE ARG A 11 9.443 -3.122 15.335 1.00 5.48 H new ATOM 0 HH11 ARG A 11 6.880 -1.587 17.242 1.00 6.75 H new ATOM 0 HH12 ARG A 11 7.859 -1.498 18.710 1.00 6.75 H new ATOM 0 HH21 ARG A 11 10.712 -2.999 17.224 1.00 7.68 H new ATOM 0 HH22 ARG A 11 10.036 -2.300 18.699 1.00 7.68 H new ATOM 174 N CYS A 12 10.272 -4.034 10.148 1.00 2.13 N ATOM 175 CA CYS A 12 10.839 -5.348 9.877 1.00 1.58 C ATOM 176 C CYS A 12 11.725 -5.240 8.640 1.00 1.61 C ATOM 177 O CYS A 12 11.461 -4.409 7.771 1.00 2.02 O ATOM 178 CB CYS A 12 9.696 -6.330 9.607 1.00 1.76 C ATOM 179 SG CYS A 12 8.575 -6.613 11.002 1.00 2.85 S ATOM 0 H CYS A 12 10.143 -3.472 9.307 1.00 2.13 H new ATOM 0 HA CYS A 12 11.427 -5.699 10.725 1.00 1.58 H new ATOM 0 HB2 CYS A 12 9.113 -5.961 8.763 1.00 1.76 H new ATOM 0 HB3 CYS A 12 10.124 -7.286 9.306 1.00 1.76 H new ATOM 184 N LYS A 13 12.768 -6.073 8.548 1.00 1.84 N ATOM 185 CA LYS A 13 13.715 -6.040 7.439 1.00 2.53 C ATOM 186 C LYS A 13 13.110 -6.718 6.199 1.00 2.34 C ATOM 187 O LYS A 13 13.634 -7.724 5.725 1.00 3.50 O ATOM 188 CB LYS A 13 15.039 -6.697 7.872 1.00 3.43 C ATOM 189 CG LYS A 13 16.170 -6.416 6.866 1.00 4.82 C ATOM 190 CD LYS A 13 17.146 -7.597 6.738 1.00 6.63 C ATOM 191 CE LYS A 13 17.843 -8.000 8.046 1.00 7.14 C ATOM 192 NZ LYS A 13 18.670 -6.912 8.605 1.00 7.13 N ATOM 0 H LYS A 13 12.975 -6.789 9.244 1.00 1.84 H new ATOM 0 HA LYS A 13 13.928 -5.006 7.166 1.00 2.53 H new ATOM 0 HB2 LYS A 13 15.326 -6.324 8.855 1.00 3.43 H new ATOM 0 HB3 LYS A 13 14.897 -7.773 7.968 1.00 3.43 H new ATOM 0 HG2 LYS A 13 15.738 -6.197 5.889 1.00 4.82 H new ATOM 0 HG3 LYS A 13 16.718 -5.527 7.178 1.00 4.82 H new ATOM 0 HD2 LYS A 13 16.603 -8.459 6.352 1.00 6.63 H new ATOM 0 HD3 LYS A 13 17.907 -7.343 6.000 1.00 6.63 H new ATOM 0 HE2 LYS A 13 17.091 -8.294 8.779 1.00 7.14 H new ATOM 0 HE3 LYS A 13 18.470 -8.873 7.866 1.00 7.14 H new ATOM 0 HZ1 LYS A 13 19.118 -7.234 9.486 1.00 7.13 H new ATOM 0 HZ2 LYS A 13 19.406 -6.648 7.919 1.00 7.13 H new ATOM 0 HZ3 LYS A 13 18.069 -6.087 8.804 1.00 7.13 H new ATOM 206 N GLY A 14 12.032 -6.149 5.662 1.00 1.28 N ATOM 207 CA GLY A 14 11.483 -6.509 4.362 1.00 1.44 C ATOM 208 C GLY A 14 11.590 -5.303 3.434 1.00 1.21 C ATOM 209 O GLY A 14 11.614 -4.167 3.904 1.00 1.32 O ATOM 0 H GLY A 14 11.507 -5.410 6.130 1.00 1.28 H new ATOM 0 HA2 GLY A 14 12.026 -7.357 3.944 1.00 1.44 H new ATOM 0 HA3 GLY A 14 10.442 -6.816 4.464 1.00 1.44 H new ATOM 213 N TYR A 15 11.665 -5.546 2.124 1.00 1.40 N ATOM 214 CA TYR A 15 11.778 -4.505 1.118 1.00 1.21 C ATOM 215 C TYR A 15 10.999 -4.939 -0.118 1.00 0.94 C ATOM 216 O TYR A 15 11.564 -5.469 -1.071 1.00 0.99 O ATOM 217 CB TYR A 15 13.254 -4.255 0.814 1.00 1.43 C ATOM 218 CG TYR A 15 13.496 -3.147 -0.197 1.00 1.39 C ATOM 219 CD1 TYR A 15 13.377 -1.802 0.200 1.00 1.42 C ATOM 220 CD2 TYR A 15 13.733 -3.454 -1.551 1.00 1.40 C ATOM 221 CE1 TYR A 15 13.443 -0.775 -0.757 1.00 1.46 C ATOM 222 CE2 TYR A 15 13.765 -2.429 -2.511 1.00 1.46 C ATOM 223 CZ TYR A 15 13.607 -1.091 -2.117 1.00 1.49 C ATOM 224 OH TYR A 15 13.624 -0.104 -3.056 1.00 1.60 O ATOM 0 H TYR A 15 11.648 -6.488 1.733 1.00 1.40 H new ATOM 0 HA TYR A 15 11.355 -3.565 1.474 1.00 1.21 H new ATOM 0 HB2 TYR A 15 13.769 -4.005 1.742 1.00 1.43 H new ATOM 0 HB3 TYR A 15 13.699 -5.177 0.441 1.00 1.43 H new ATOM 0 HD1 TYR A 15 13.235 -1.559 1.243 1.00 1.42 H new ATOM 0 HD2 TYR A 15 13.890 -4.479 -1.852 1.00 1.40 H new ATOM 0 HE1 TYR A 15 13.368 0.257 -0.448 1.00 1.46 H new ATOM 0 HE2 TYR A 15 13.911 -2.671 -3.553 1.00 1.46 H new ATOM 0 HH TYR A 15 13.747 -0.500 -3.944 1.00 1.60 H new ATOM 234 N PHE A 16 9.685 -4.741 -0.078 1.00 0.77 N ATOM 235 CA PHE A 16 8.783 -5.177 -1.130 1.00 0.69 C ATOM 236 C PHE A 16 8.047 -3.946 -1.668 1.00 0.65 C ATOM 237 O PHE A 16 7.115 -3.482 -1.017 1.00 0.70 O ATOM 238 CB PHE A 16 7.836 -6.243 -0.553 1.00 0.81 C ATOM 239 CG PHE A 16 8.533 -7.295 0.300 1.00 0.65 C ATOM 240 CD1 PHE A 16 9.645 -7.995 -0.210 1.00 0.93 C ATOM 241 CD2 PHE A 16 8.172 -7.460 1.651 1.00 1.37 C ATOM 242 CE1 PHE A 16 10.414 -8.813 0.636 1.00 1.30 C ATOM 243 CE2 PHE A 16 8.929 -8.295 2.491 1.00 1.29 C ATOM 244 CZ PHE A 16 10.059 -8.961 1.987 1.00 1.02 C ATOM 0 H PHE A 16 9.215 -4.269 0.694 1.00 0.77 H new ATOM 0 HA PHE A 16 9.313 -5.635 -1.965 1.00 0.69 H new ATOM 0 HB2 PHE A 16 7.073 -5.749 0.049 1.00 0.81 H new ATOM 0 HB3 PHE A 16 7.321 -6.740 -1.375 1.00 0.81 H new ATOM 0 HD1 PHE A 16 9.907 -7.903 -1.254 1.00 0.93 H new ATOM 0 HD2 PHE A 16 7.309 -6.942 2.044 1.00 1.37 H new ATOM 0 HE1 PHE A 16 11.279 -9.329 0.246 1.00 1.30 H new ATOM 0 HE2 PHE A 16 8.642 -8.425 3.524 1.00 1.29 H new ATOM 0 HZ PHE A 16 10.654 -9.586 2.637 1.00 1.02 H new ATOM 254 N PRO A 17 8.444 -3.362 -2.810 1.00 0.58 N ATOM 255 CA PRO A 17 7.750 -2.202 -3.347 1.00 0.50 C ATOM 256 C PRO A 17 6.306 -2.586 -3.691 1.00 0.47 C ATOM 257 O PRO A 17 6.067 -3.572 -4.389 1.00 0.60 O ATOM 258 CB PRO A 17 8.563 -1.750 -4.563 1.00 0.52 C ATOM 259 CG PRO A 17 9.322 -3.006 -4.989 1.00 0.58 C ATOM 260 CD PRO A 17 9.541 -3.763 -3.678 1.00 0.61 C ATOM 0 HA PRO A 17 7.677 -1.379 -2.637 1.00 0.50 H new ATOM 0 HB2 PRO A 17 7.917 -1.384 -5.361 1.00 0.52 H new ATOM 0 HB3 PRO A 17 9.245 -0.939 -4.308 1.00 0.52 H new ATOM 0 HG2 PRO A 17 8.748 -3.598 -5.701 1.00 0.58 H new ATOM 0 HG3 PRO A 17 10.268 -2.758 -5.470 1.00 0.58 H new ATOM 0 HD2 PRO A 17 9.538 -4.841 -3.842 1.00 0.61 H new ATOM 0 HD3 PRO A 17 10.504 -3.510 -3.235 1.00 0.61 H new ATOM 268 N ARG A 18 5.338 -1.842 -3.159 1.00 0.37 N ATOM 269 CA ARG A 18 3.912 -2.047 -3.354 1.00 0.36 C ATOM 270 C ARG A 18 3.256 -0.683 -3.571 1.00 0.29 C ATOM 271 O ARG A 18 3.921 0.347 -3.493 1.00 0.29 O ATOM 272 CB ARG A 18 3.323 -2.761 -2.120 1.00 0.46 C ATOM 273 CG ARG A 18 3.788 -4.215 -1.940 1.00 0.55 C ATOM 274 CD ARG A 18 3.052 -5.093 -2.958 1.00 0.53 C ATOM 275 NE ARG A 18 3.681 -6.402 -3.195 1.00 1.06 N ATOM 276 CZ ARG A 18 4.283 -6.745 -4.350 1.00 1.99 C ATOM 277 NH1 ARG A 18 4.843 -5.815 -5.130 1.00 3.57 N ATOM 278 NH2 ARG A 18 4.313 -8.027 -4.731 1.00 2.47 N ATOM 0 H ARG A 18 5.540 -1.046 -2.554 1.00 0.37 H new ATOM 0 HA ARG A 18 3.725 -2.674 -4.226 1.00 0.36 H new ATOM 0 HB2 ARG A 18 3.589 -2.195 -1.227 1.00 0.46 H new ATOM 0 HB3 ARG A 18 2.236 -2.747 -2.193 1.00 0.46 H new ATOM 0 HG2 ARG A 18 4.866 -4.288 -2.086 1.00 0.55 H new ATOM 0 HG3 ARG A 18 3.580 -4.556 -0.926 1.00 0.55 H new ATOM 0 HD2 ARG A 18 2.030 -5.251 -2.613 1.00 0.53 H new ATOM 0 HD3 ARG A 18 2.989 -4.556 -3.905 1.00 0.53 H new ATOM 0 HE ARG A 18 3.660 -7.089 -2.441 1.00 1.06 H new ATOM 0 HH11 ARG A 18 4.817 -4.834 -4.853 1.00 3.57 H new ATOM 0 HH12 ARG A 18 5.296 -6.087 -6.003 1.00 3.57 H new ATOM 0 HH21 ARG A 18 3.880 -8.743 -4.147 1.00 2.47 H new ATOM 0 HH22 ARG A 18 4.768 -8.289 -5.605 1.00 2.47 H new ATOM 292 N PHE A 19 1.953 -0.679 -3.845 1.00 0.31 N ATOM 293 CA PHE A 19 1.126 0.504 -3.996 1.00 0.27 C ATOM 294 C PHE A 19 0.005 0.442 -2.975 1.00 0.31 C ATOM 295 O PHE A 19 -0.534 -0.635 -2.726 1.00 0.43 O ATOM 296 CB PHE A 19 0.529 0.566 -5.404 1.00 0.29 C ATOM 297 CG PHE A 19 1.485 1.098 -6.450 1.00 0.33 C ATOM 298 CD1 PHE A 19 2.451 0.244 -7.013 1.00 0.33 C ATOM 299 CD2 PHE A 19 1.393 2.434 -6.880 1.00 0.46 C ATOM 300 CE1 PHE A 19 3.304 0.718 -8.024 1.00 0.40 C ATOM 301 CE2 PHE A 19 2.254 2.910 -7.884 1.00 0.54 C ATOM 302 CZ PHE A 19 3.203 2.050 -8.462 1.00 0.50 C ATOM 0 H PHE A 19 1.426 -1.543 -3.973 1.00 0.31 H new ATOM 0 HA PHE A 19 1.736 1.394 -3.840 1.00 0.27 H new ATOM 0 HB2 PHE A 19 0.205 -0.433 -5.696 1.00 0.29 H new ATOM 0 HB3 PHE A 19 -0.360 1.196 -5.384 1.00 0.29 H new ATOM 0 HD1 PHE A 19 2.537 -0.776 -6.668 1.00 0.33 H new ATOM 0 HD2 PHE A 19 0.661 3.094 -6.439 1.00 0.46 H new ATOM 0 HE1 PHE A 19 4.037 0.059 -8.465 1.00 0.40 H new ATOM 0 HE2 PHE A 19 2.186 3.937 -8.211 1.00 0.54 H new ATOM 0 HZ PHE A 19 3.855 2.412 -9.243 1.00 0.50 H new ATOM 312 N TYR A 20 -0.355 1.590 -2.410 1.00 0.33 N ATOM 313 CA TYR A 20 -1.528 1.741 -1.571 1.00 0.35 C ATOM 314 C TYR A 20 -2.320 2.921 -2.122 1.00 0.32 C ATOM 315 O TYR A 20 -1.754 3.827 -2.738 1.00 0.42 O ATOM 316 CB TYR A 20 -1.129 1.930 -0.099 1.00 0.54 C ATOM 317 CG TYR A 20 -0.623 3.306 0.294 1.00 0.68 C ATOM 318 CD1 TYR A 20 0.572 3.804 -0.253 1.00 0.69 C ATOM 319 CD2 TYR A 20 -1.369 4.104 1.183 1.00 0.81 C ATOM 320 CE1 TYR A 20 0.989 5.112 0.037 1.00 0.82 C ATOM 321 CE2 TYR A 20 -0.933 5.401 1.496 1.00 0.91 C ATOM 322 CZ TYR A 20 0.208 5.925 0.871 1.00 0.91 C ATOM 323 OH TYR A 20 0.687 7.145 1.240 1.00 1.07 O ATOM 0 H TYR A 20 0.173 2.455 -2.528 1.00 0.33 H new ATOM 0 HA TYR A 20 -2.148 0.845 -1.591 1.00 0.35 H new ATOM 0 HB2 TYR A 20 -1.993 1.694 0.522 1.00 0.54 H new ATOM 0 HB3 TYR A 20 -0.355 1.201 0.141 1.00 0.54 H new ATOM 0 HD1 TYR A 20 1.171 3.178 -0.898 1.00 0.69 H new ATOM 0 HD2 TYR A 20 -2.276 3.718 1.624 1.00 0.81 H new ATOM 0 HE1 TYR A 20 1.909 5.492 -0.381 1.00 0.82 H new ATOM 0 HE2 TYR A 20 -1.475 5.995 2.217 1.00 0.91 H new ATOM 0 HH TYR A 20 -0.060 7.728 1.488 1.00 1.07 H new ATOM 333 N PHE A 21 -3.632 2.902 -1.917 1.00 0.30 N ATOM 334 CA PHE A 21 -4.476 4.054 -2.154 1.00 0.29 C ATOM 335 C PHE A 21 -4.190 5.042 -1.032 1.00 0.34 C ATOM 336 O PHE A 21 -4.641 4.840 0.093 1.00 0.41 O ATOM 337 CB PHE A 21 -5.946 3.626 -2.185 1.00 0.32 C ATOM 338 CG PHE A 21 -6.903 4.719 -2.618 1.00 0.43 C ATOM 339 CD1 PHE A 21 -7.362 5.659 -1.677 1.00 0.65 C ATOM 340 CD2 PHE A 21 -7.474 4.687 -3.904 1.00 0.90 C ATOM 341 CE1 PHE A 21 -8.425 6.519 -1.994 1.00 0.77 C ATOM 342 CE2 PHE A 21 -8.577 5.507 -4.198 1.00 1.34 C ATOM 343 CZ PHE A 21 -9.035 6.443 -3.255 1.00 1.11 C ATOM 0 H PHE A 21 -4.136 2.082 -1.581 1.00 0.30 H new ATOM 0 HA PHE A 21 -4.269 4.520 -3.117 1.00 0.29 H new ATOM 0 HB2 PHE A 21 -6.051 2.778 -2.861 1.00 0.32 H new ATOM 0 HB3 PHE A 21 -6.233 3.280 -1.192 1.00 0.32 H new ATOM 0 HD1 PHE A 21 -6.894 5.719 -0.706 1.00 0.65 H new ATOM 0 HD2 PHE A 21 -7.066 4.035 -4.662 1.00 0.90 H new ATOM 0 HE1 PHE A 21 -8.773 7.239 -1.268 1.00 0.77 H new ATOM 0 HE2 PHE A 21 -9.075 5.417 -5.152 1.00 1.34 H new ATOM 0 HZ PHE A 21 -9.855 7.102 -3.501 1.00 1.11 H new ATOM 353 N ASP A 22 -3.439 6.100 -1.323 1.00 0.39 N ATOM 354 CA ASP A 22 -3.260 7.176 -0.373 1.00 0.53 C ATOM 355 C ASP A 22 -4.573 7.938 -0.309 1.00 0.54 C ATOM 356 O ASP A 22 -4.937 8.630 -1.258 1.00 0.52 O ATOM 357 CB ASP A 22 -2.117 8.099 -0.789 1.00 0.69 C ATOM 358 CG ASP A 22 -1.980 9.188 0.256 1.00 0.94 C ATOM 359 OD1 ASP A 22 -2.729 10.182 0.133 1.00 2.04 O ATOM 360 OD2 ASP A 22 -1.165 8.977 1.178 1.00 1.64 O ATOM 0 H ASP A 22 -2.949 6.229 -2.208 1.00 0.39 H new ATOM 0 HA ASP A 22 -2.996 6.776 0.606 1.00 0.53 H new ATOM 0 HB2 ASP A 22 -1.187 7.537 -0.875 1.00 0.69 H new ATOM 0 HB3 ASP A 22 -2.318 8.535 -1.768 1.00 0.69 H new ATOM 365 N SER A 23 -5.315 7.755 0.781 1.00 0.73 N ATOM 366 CA SER A 23 -6.652 8.304 0.912 1.00 0.90 C ATOM 367 C SER A 23 -6.651 9.774 1.324 1.00 1.16 C ATOM 368 O SER A 23 -7.723 10.375 1.331 1.00 1.43 O ATOM 369 CB SER A 23 -7.474 7.451 1.882 1.00 1.07 C ATOM 370 OG SER A 23 -8.838 7.819 1.811 1.00 1.28 O ATOM 0 H SER A 23 -5.003 7.223 1.593 1.00 0.73 H new ATOM 0 HA SER A 23 -7.118 8.271 -0.073 1.00 0.90 H new ATOM 0 HB2 SER A 23 -7.360 6.395 1.637 1.00 1.07 H new ATOM 0 HB3 SER A 23 -7.105 7.584 2.899 1.00 1.07 H new ATOM 0 HG SER A 23 -8.909 8.780 1.631 1.00 1.28 H new ATOM 376 N GLU A 24 -5.491 10.349 1.651 1.00 1.20 N ATOM 377 CA GLU A 24 -5.379 11.759 1.951 1.00 1.53 C ATOM 378 C GLU A 24 -5.437 12.511 0.620 1.00 1.44 C ATOM 379 O GLU A 24 -6.218 13.444 0.447 1.00 1.72 O ATOM 380 CB GLU A 24 -4.044 11.987 2.671 1.00 1.72 C ATOM 381 CG GLU A 24 -4.050 11.430 4.102 1.00 2.03 C ATOM 382 CD GLU A 24 -5.059 12.134 4.999 1.00 4.13 C ATOM 383 OE1 GLU A 24 -4.906 13.363 5.161 1.00 5.24 O ATOM 384 OE2 GLU A 24 -5.962 11.430 5.501 1.00 5.09 O ATOM 0 H GLU A 24 -4.609 9.841 1.712 1.00 1.20 H new ATOM 0 HA GLU A 24 -6.181 12.115 2.597 1.00 1.53 H new ATOM 0 HB2 GLU A 24 -3.242 11.515 2.103 1.00 1.72 H new ATOM 0 HB3 GLU A 24 -3.827 13.055 2.700 1.00 1.72 H new ATOM 0 HG2 GLU A 24 -4.277 10.364 4.072 1.00 2.03 H new ATOM 0 HG3 GLU A 24 -3.054 11.532 4.532 1.00 2.03 H new ATOM 391 N THR A 25 -4.619 12.074 -0.339 1.00 1.09 N ATOM 392 CA THR A 25 -4.571 12.640 -1.681 1.00 0.95 C ATOM 393 C THR A 25 -5.567 11.950 -2.626 1.00 0.76 C ATOM 394 O THR A 25 -5.824 12.442 -3.724 1.00 0.84 O ATOM 395 CB THR A 25 -3.130 12.595 -2.208 1.00 0.95 C ATOM 396 OG1 THR A 25 -2.645 11.273 -2.281 1.00 0.83 O ATOM 397 CG2 THR A 25 -2.186 13.418 -1.326 1.00 1.40 C ATOM 0 H THR A 25 -3.963 11.305 -0.199 1.00 1.09 H new ATOM 0 HA THR A 25 -4.881 13.684 -1.636 1.00 0.95 H new ATOM 0 HB THR A 25 -3.155 13.024 -3.210 1.00 0.95 H new ATOM 0 HG1 THR A 25 -2.371 10.975 -1.388 1.00 0.83 H new ATOM 0 HG21 THR A 25 -1.174 13.365 -1.727 1.00 1.40 H new ATOM 0 HG22 THR A 25 -2.516 14.457 -1.310 1.00 1.40 H new ATOM 0 HG23 THR A 25 -2.195 13.019 -0.312 1.00 1.40 H new ATOM 405 N GLY A 26 -6.127 10.810 -2.213 1.00 0.75 N ATOM 406 CA GLY A 26 -7.106 10.043 -2.966 1.00 0.72 C ATOM 407 C GLY A 26 -6.470 9.392 -4.192 1.00 0.61 C ATOM 408 O GLY A 26 -7.097 9.313 -5.253 1.00 0.81 O ATOM 0 H GLY A 26 -5.899 10.386 -1.313 1.00 0.75 H new ATOM 0 HA2 GLY A 26 -7.540 9.274 -2.327 1.00 0.72 H new ATOM 0 HA3 GLY A 26 -7.921 10.695 -3.279 1.00 0.72 H new ATOM 412 N LYS A 27 -5.225 8.927 -4.068 1.00 0.48 N ATOM 413 CA LYS A 27 -4.358 8.591 -5.190 1.00 0.47 C ATOM 414 C LYS A 27 -3.605 7.291 -4.921 1.00 0.38 C ATOM 415 O LYS A 27 -3.029 7.106 -3.854 1.00 0.49 O ATOM 416 CB LYS A 27 -3.356 9.733 -5.392 1.00 0.80 C ATOM 417 CG LYS A 27 -3.892 10.811 -6.343 1.00 1.15 C ATOM 418 CD LYS A 27 -3.201 12.176 -6.182 1.00 1.95 C ATOM 419 CE LYS A 27 -1.697 12.138 -5.858 1.00 3.15 C ATOM 420 NZ LYS A 27 -0.908 11.402 -6.867 1.00 4.44 N ATOM 0 H LYS A 27 -4.785 8.771 -3.161 1.00 0.48 H new ATOM 0 HA LYS A 27 -4.965 8.455 -6.085 1.00 0.47 H new ATOM 0 HB2 LYS A 27 -3.123 10.185 -4.428 1.00 0.80 H new ATOM 0 HB3 LYS A 27 -2.424 9.331 -5.789 1.00 0.80 H new ATOM 0 HG2 LYS A 27 -3.769 10.470 -7.371 1.00 1.15 H new ATOM 0 HG3 LYS A 27 -4.962 10.933 -6.174 1.00 1.15 H new ATOM 0 HD2 LYS A 27 -3.340 12.742 -7.103 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -3.709 12.727 -5.390 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -1.321 13.158 -5.784 1.00 3.15 H new ATOM 0 HE3 LYS A 27 -1.553 11.674 -4.882 1.00 3.15 H new ATOM 0 HZ1 LYS A 27 -0.453 10.581 -6.420 1.00 4.44 H new ATOM 0 HZ2 LYS A 27 -1.536 11.077 -7.630 1.00 4.44 H new ATOM 0 HZ3 LYS A 27 -0.179 12.029 -7.263 1.00 4.44 H new ATOM 434 N CYS A 28 -3.548 6.411 -5.920 1.00 0.36 N ATOM 435 CA CYS A 28 -2.698 5.235 -5.858 1.00 0.35 C ATOM 436 C CYS A 28 -1.246 5.693 -5.851 1.00 0.45 C ATOM 437 O CYS A 28 -0.837 6.454 -6.727 1.00 0.60 O ATOM 438 CB CYS A 28 -2.989 4.306 -7.031 1.00 0.40 C ATOM 439 SG CYS A 28 -4.596 3.494 -6.913 1.00 0.41 S ATOM 0 H CYS A 28 -4.085 6.496 -6.783 1.00 0.36 H new ATOM 0 HA CYS A 28 -2.898 4.670 -4.948 1.00 0.35 H new ATOM 0 HB2 CYS A 28 -2.945 4.877 -7.958 1.00 0.40 H new ATOM 0 HB3 CYS A 28 -2.209 3.547 -7.087 1.00 0.40 H new ATOM 444 N THR A 29 -0.501 5.265 -4.835 1.00 0.45 N ATOM 445 CA THR A 29 0.788 5.819 -4.465 1.00 0.58 C ATOM 446 C THR A 29 1.693 4.660 -4.042 1.00 0.50 C ATOM 447 O THR A 29 1.208 3.744 -3.378 1.00 0.46 O ATOM 448 CB THR A 29 0.546 6.793 -3.302 1.00 0.70 C ATOM 449 OG1 THR A 29 -0.345 7.812 -3.714 1.00 0.84 O ATOM 450 CG2 THR A 29 1.828 7.463 -2.811 1.00 0.76 C ATOM 0 H THR A 29 -0.792 4.497 -4.230 1.00 0.45 H new ATOM 0 HA THR A 29 1.267 6.352 -5.286 1.00 0.58 H new ATOM 0 HB THR A 29 0.133 6.203 -2.484 1.00 0.70 H new ATOM 0 HG1 THR A 29 -1.259 7.460 -3.731 1.00 0.84 H new ATOM 0 HG21 THR A 29 1.593 8.139 -1.989 1.00 0.76 H new ATOM 0 HG22 THR A 29 2.527 6.701 -2.466 1.00 0.76 H new ATOM 0 HG23 THR A 29 2.279 8.027 -3.627 1.00 0.76 H new ATOM 458 N PRO A 30 2.978 4.655 -4.427 1.00 0.49 N ATOM 459 CA PRO A 30 3.901 3.601 -4.047 1.00 0.42 C ATOM 460 C PRO A 30 4.228 3.668 -2.550 1.00 0.49 C ATOM 461 O PRO A 30 4.124 4.723 -1.923 1.00 0.65 O ATOM 462 CB PRO A 30 5.142 3.814 -4.918 1.00 0.50 C ATOM 463 CG PRO A 30 5.128 5.320 -5.178 1.00 0.65 C ATOM 464 CD PRO A 30 3.638 5.637 -5.271 1.00 0.63 C ATOM 0 HA PRO A 30 3.478 2.609 -4.206 1.00 0.42 H new ATOM 0 HB2 PRO A 30 6.052 3.502 -4.406 1.00 0.50 H new ATOM 0 HB3 PRO A 30 5.086 3.244 -5.846 1.00 0.50 H new ATOM 0 HG2 PRO A 30 5.609 5.874 -4.372 1.00 0.65 H new ATOM 0 HG3 PRO A 30 5.654 5.576 -6.098 1.00 0.65 H new ATOM 0 HD2 PRO A 30 3.431 6.651 -4.929 1.00 0.63 H new ATOM 0 HD3 PRO A 30 3.286 5.569 -6.300 1.00 0.63 H new ATOM 472 N PHE A 31 4.652 2.542 -1.974 1.00 0.42 N ATOM 473 CA PHE A 31 5.221 2.449 -0.638 1.00 0.51 C ATOM 474 C PHE A 31 6.088 1.195 -0.603 1.00 0.46 C ATOM 475 O PHE A 31 5.909 0.295 -1.420 1.00 0.42 O ATOM 476 CB PHE A 31 4.118 2.433 0.434 1.00 0.60 C ATOM 477 CG PHE A 31 3.410 1.104 0.643 1.00 0.57 C ATOM 478 CD1 PHE A 31 2.486 0.644 -0.312 1.00 0.48 C ATOM 479 CD2 PHE A 31 3.670 0.327 1.789 1.00 0.74 C ATOM 480 CE1 PHE A 31 1.793 -0.561 -0.101 1.00 0.59 C ATOM 481 CE2 PHE A 31 2.996 -0.893 1.981 1.00 0.87 C ATOM 482 CZ PHE A 31 2.066 -1.346 1.028 1.00 0.83 C ATOM 0 H PHE A 31 4.605 1.639 -2.446 1.00 0.42 H new ATOM 0 HA PHE A 31 5.834 3.322 -0.413 1.00 0.51 H new ATOM 0 HB2 PHE A 31 4.557 2.741 1.383 1.00 0.60 H new ATOM 0 HB3 PHE A 31 3.371 3.182 0.170 1.00 0.60 H new ATOM 0 HD1 PHE A 31 2.308 1.218 -1.210 1.00 0.48 H new ATOM 0 HD2 PHE A 31 4.387 0.668 2.521 1.00 0.74 H new ATOM 0 HE1 PHE A 31 1.047 -0.883 -0.812 1.00 0.59 H new ATOM 0 HE2 PHE A 31 3.193 -1.484 2.863 1.00 0.87 H new ATOM 0 HZ PHE A 31 1.565 -2.293 1.165 1.00 0.83 H new ATOM 492 N ILE A 32 7.043 1.134 0.321 1.00 0.51 N ATOM 493 CA ILE A 32 7.828 -0.072 0.535 1.00 0.55 C ATOM 494 C ILE A 32 7.097 -0.838 1.627 1.00 0.56 C ATOM 495 O ILE A 32 6.965 -0.336 2.737 1.00 0.60 O ATOM 496 CB ILE A 32 9.284 0.280 0.898 1.00 0.63 C ATOM 497 CG1 ILE A 32 10.130 0.577 -0.356 1.00 0.88 C ATOM 498 CG2 ILE A 32 9.977 -0.880 1.629 1.00 0.69 C ATOM 499 CD1 ILE A 32 9.522 1.591 -1.327 1.00 0.64 C ATOM 0 H ILE A 32 7.290 1.911 0.934 1.00 0.51 H new ATOM 0 HA ILE A 32 7.912 -0.687 -0.361 1.00 0.55 H new ATOM 0 HB ILE A 32 9.222 1.161 1.537 1.00 0.63 H new ATOM 0 HG12 ILE A 32 11.106 0.943 -0.038 1.00 0.88 H new ATOM 0 HG13 ILE A 32 10.299 -0.358 -0.891 1.00 0.88 H new ATOM 0 HG21 ILE A 32 11.002 -0.598 1.870 1.00 0.69 H new ATOM 0 HG22 ILE A 32 9.437 -1.105 2.549 1.00 0.69 H new ATOM 0 HG23 ILE A 32 9.985 -1.761 0.988 1.00 0.69 H new ATOM 0 HD11 ILE A 32 10.193 1.730 -2.175 1.00 0.64 H new ATOM 0 HD12 ILE A 32 8.560 1.223 -1.682 1.00 0.64 H new ATOM 0 HD13 ILE A 32 9.380 2.543 -0.816 1.00 0.64 H new ATOM 511 N TYR A 33 6.593 -2.025 1.304 1.00 0.56 N ATOM 512 CA TYR A 33 5.990 -2.939 2.252 1.00 0.61 C ATOM 513 C TYR A 33 7.112 -3.782 2.856 1.00 0.94 C ATOM 514 O TYR A 33 7.935 -4.317 2.113 1.00 2.33 O ATOM 515 CB TYR A 33 4.973 -3.794 1.482 1.00 0.53 C ATOM 516 CG TYR A 33 4.279 -4.893 2.257 1.00 0.60 C ATOM 517 CD1 TYR A 33 3.643 -4.599 3.475 1.00 0.70 C ATOM 518 CD2 TYR A 33 4.156 -6.177 1.693 1.00 0.78 C ATOM 519 CE1 TYR A 33 2.894 -5.590 4.133 1.00 0.96 C ATOM 520 CE2 TYR A 33 3.397 -7.162 2.347 1.00 1.00 C ATOM 521 CZ TYR A 33 2.779 -6.872 3.572 1.00 1.07 C ATOM 522 OH TYR A 33 2.059 -7.831 4.212 1.00 1.43 O ATOM 0 H TYR A 33 6.596 -2.382 0.348 1.00 0.56 H new ATOM 0 HA TYR A 33 5.469 -2.430 3.063 1.00 0.61 H new ATOM 0 HB2 TYR A 33 4.209 -3.130 1.076 1.00 0.53 H new ATOM 0 HB3 TYR A 33 5.484 -4.248 0.633 1.00 0.53 H new ATOM 0 HD1 TYR A 33 3.730 -3.612 3.905 1.00 0.70 H new ATOM 0 HD2 TYR A 33 4.645 -6.405 0.757 1.00 0.78 H new ATOM 0 HE1 TYR A 33 2.407 -5.365 5.070 1.00 0.96 H new ATOM 0 HE2 TYR A 33 3.290 -8.142 1.906 1.00 1.00 H new ATOM 0 HH TYR A 33 2.461 -8.012 5.087 1.00 1.43 H new ATOM 532 N GLY A 34 7.158 -3.907 4.186 1.00 0.83 N ATOM 533 CA GLY A 34 8.170 -4.701 4.870 1.00 0.82 C ATOM 534 C GLY A 34 7.653 -6.082 5.273 1.00 1.04 C ATOM 535 O GLY A 34 8.219 -6.711 6.165 1.00 1.64 O ATOM 0 H GLY A 34 6.492 -3.458 4.815 1.00 0.83 H new ATOM 0 HA2 GLY A 34 9.038 -4.816 4.220 1.00 0.82 H new ATOM 0 HA3 GLY A 34 8.506 -4.168 5.759 1.00 0.82 H new ATOM 539 N GLY A 35 6.556 -6.556 4.672 1.00 1.01 N ATOM 540 CA GLY A 35 5.917 -7.826 5.007 1.00 1.57 C ATOM 541 C GLY A 35 5.031 -7.624 6.233 1.00 1.80 C ATOM 542 O GLY A 35 3.828 -7.881 6.218 1.00 2.75 O ATOM 0 H GLY A 35 6.080 -6.053 3.923 1.00 1.01 H new ATOM 0 HA2 GLY A 35 5.322 -8.182 4.166 1.00 1.57 H new ATOM 0 HA3 GLY A 35 6.672 -8.586 5.208 1.00 1.57 H new ATOM 546 N CYS A 36 5.647 -7.089 7.280 1.00 1.44 N ATOM 547 CA CYS A 36 4.967 -6.480 8.408 1.00 2.14 C ATOM 548 C CYS A 36 4.209 -5.243 7.916 1.00 2.28 C ATOM 549 O CYS A 36 4.387 -4.805 6.781 1.00 2.50 O ATOM 550 CB CYS A 36 6.013 -6.112 9.461 1.00 2.85 C ATOM 551 SG CYS A 36 6.940 -7.523 10.115 1.00 2.00 S ATOM 0 H CYS A 36 6.663 -7.068 7.367 1.00 1.44 H new ATOM 0 HA CYS A 36 4.248 -7.166 8.856 1.00 2.14 H new ATOM 0 HB2 CYS A 36 6.715 -5.401 9.026 1.00 2.85 H new ATOM 0 HB3 CYS A 36 5.516 -5.604 10.288 1.00 2.85 H new ATOM 556 N GLY A 37 3.342 -4.678 8.759 1.00 2.87 N ATOM 557 CA GLY A 37 2.447 -3.608 8.333 1.00 3.33 C ATOM 558 C GLY A 37 1.365 -4.174 7.403 1.00 2.23 C ATOM 559 O GLY A 37 0.979 -3.579 6.393 1.00 3.28 O ATOM 0 H GLY A 37 3.243 -4.945 9.738 1.00 2.87 H new ATOM 0 HA2 GLY A 37 1.984 -3.141 9.202 1.00 3.33 H new ATOM 0 HA3 GLY A 37 3.013 -2.832 7.818 1.00 3.33 H new ATOM 563 N GLY A 38 0.860 -5.363 7.725 1.00 1.19 N ATOM 564 CA GLY A 38 -0.037 -6.097 6.851 1.00 1.76 C ATOM 565 C GLY A 38 -1.493 -5.656 6.996 1.00 1.61 C ATOM 566 O GLY A 38 -2.354 -6.498 7.228 1.00 2.67 O ATOM 0 H GLY A 38 1.065 -5.841 8.602 1.00 1.19 H new ATOM 0 HA2 GLY A 38 0.278 -5.961 5.816 1.00 1.76 H new ATOM 0 HA3 GLY A 38 0.039 -7.162 7.070 1.00 1.76 H new ATOM 570 N ASN A 39 -1.788 -4.363 6.781 1.00 1.21 N ATOM 571 CA ASN A 39 -3.174 -3.956 6.515 1.00 0.91 C ATOM 572 C ASN A 39 -3.488 -4.202 5.040 1.00 0.76 C ATOM 573 O ASN A 39 -2.605 -4.592 4.270 1.00 0.93 O ATOM 574 CB ASN A 39 -3.534 -2.535 7.005 1.00 0.94 C ATOM 575 CG ASN A 39 -3.209 -1.367 6.066 1.00 1.06 C ATOM 576 OD1 ASN A 39 -3.652 -1.354 4.924 1.00 1.98 O ATOM 577 ND2 ASN A 39 -2.422 -0.385 6.513 1.00 0.87 N ATOM 0 H ASN A 39 -1.107 -3.603 6.786 1.00 1.21 H new ATOM 0 HA ASN A 39 -3.830 -4.581 7.121 1.00 0.91 H new ATOM 0 HB2 ASN A 39 -4.603 -2.511 7.216 1.00 0.94 H new ATOM 0 HB3 ASN A 39 -3.018 -2.363 7.950 1.00 0.94 H new ATOM 0 HD21 ASN A 39 -2.180 0.394 5.900 1.00 0.87 H new ATOM 0 HD22 ASN A 39 -2.063 -0.414 7.467 1.00 0.87 H new ATOM 584 N GLY A 40 -4.751 -4.008 4.666 1.00 0.65 N ATOM 585 CA GLY A 40 -5.292 -4.463 3.391 1.00 0.67 C ATOM 586 C GLY A 40 -4.865 -3.613 2.194 1.00 0.49 C ATOM 587 O GLY A 40 -4.900 -4.084 1.059 1.00 0.54 O ATOM 0 H GLY A 40 -5.434 -3.524 5.249 1.00 0.65 H new ATOM 0 HA2 GLY A 40 -4.978 -5.493 3.222 1.00 0.67 H new ATOM 0 HA3 GLY A 40 -6.380 -4.467 3.451 1.00 0.67 H new ATOM 591 N ASN A 41 -4.491 -2.352 2.423 1.00 0.43 N ATOM 592 CA ASN A 41 -4.230 -1.398 1.352 1.00 0.46 C ATOM 593 C ASN A 41 -2.861 -1.680 0.732 1.00 0.60 C ATOM 594 O ASN A 41 -1.880 -1.011 1.052 1.00 0.70 O ATOM 595 CB ASN A 41 -4.325 0.020 1.926 1.00 0.50 C ATOM 596 CG ASN A 41 -4.529 1.074 0.848 1.00 0.74 C ATOM 597 OD1 ASN A 41 -4.546 0.774 -0.344 1.00 1.74 O ATOM 598 ND2 ASN A 41 -4.667 2.328 1.258 1.00 0.41 N ATOM 0 H ASN A 41 -4.362 -1.967 3.359 1.00 0.43 H new ATOM 0 HA ASN A 41 -4.969 -1.496 0.557 1.00 0.46 H new ATOM 0 HB2 ASN A 41 -5.151 0.066 2.636 1.00 0.50 H new ATOM 0 HB3 ASN A 41 -3.415 0.245 2.482 1.00 0.50 H new ATOM 0 HD21 ASN A 41 -4.792 3.077 0.576 1.00 0.41 H new ATOM 0 HD22 ASN A 41 -4.648 2.544 2.255 1.00 0.41 H new ATOM 605 N ASN A 42 -2.765 -2.743 -0.070 1.00 0.68 N ATOM 606 CA ASN A 42 -1.497 -3.372 -0.406 1.00 0.82 C ATOM 607 C ASN A 42 -1.593 -4.037 -1.768 1.00 0.90 C ATOM 608 O ASN A 42 -2.076 -5.162 -1.873 1.00 1.26 O ATOM 609 CB ASN A 42 -1.178 -4.431 0.651 1.00 1.10 C ATOM 610 CG ASN A 42 0.238 -4.967 0.538 1.00 1.19 C ATOM 611 OD1 ASN A 42 1.054 -4.471 -0.227 1.00 2.20 O ATOM 612 ND2 ASN A 42 0.563 -5.956 1.364 1.00 1.57 N ATOM 0 H ASN A 42 -3.573 -3.190 -0.504 1.00 0.68 H new ATOM 0 HA ASN A 42 -0.711 -2.617 -0.433 1.00 0.82 H new ATOM 0 HB2 ASN A 42 -1.321 -4.002 1.643 1.00 1.10 H new ATOM 0 HB3 ASN A 42 -1.883 -5.257 0.556 1.00 1.10 H new ATOM 0 HD21 ASN A 42 1.515 -6.322 1.372 1.00 1.57 H new ATOM 0 HD22 ASN A 42 -0.140 -6.349 1.990 1.00 1.57 H new ATOM 619 N PHE A 43 -1.143 -3.340 -2.806 1.00 0.66 N ATOM 620 CA PHE A 43 -1.349 -3.745 -4.180 1.00 0.69 C ATOM 621 C PHE A 43 -0.009 -3.844 -4.885 1.00 0.57 C ATOM 622 O PHE A 43 0.924 -3.120 -4.553 1.00 0.42 O ATOM 623 CB PHE A 43 -2.274 -2.730 -4.844 1.00 0.67 C ATOM 624 CG PHE A 43 -3.645 -2.728 -4.199 1.00 0.76 C ATOM 625 CD1 PHE A 43 -4.489 -3.838 -4.382 1.00 1.17 C ATOM 626 CD2 PHE A 43 -3.981 -1.747 -3.245 1.00 0.50 C ATOM 627 CE1 PHE A 43 -5.685 -3.941 -3.658 1.00 1.25 C ATOM 628 CE2 PHE A 43 -5.217 -1.811 -2.579 1.00 0.64 C ATOM 629 CZ PHE A 43 -6.071 -2.907 -2.791 1.00 0.96 C ATOM 0 H PHE A 43 -0.620 -2.470 -2.709 1.00 0.66 H new ATOM 0 HA PHE A 43 -1.817 -4.728 -4.235 1.00 0.69 H new ATOM 0 HB2 PHE A 43 -1.835 -1.735 -4.773 1.00 0.67 H new ATOM 0 HB3 PHE A 43 -2.369 -2.962 -5.905 1.00 0.67 H new ATOM 0 HD1 PHE A 43 -4.215 -4.613 -5.082 1.00 1.17 H new ATOM 0 HD2 PHE A 43 -3.290 -0.947 -3.026 1.00 0.50 H new ATOM 0 HE1 PHE A 43 -6.309 -4.816 -3.767 1.00 1.25 H new ATOM 0 HE2 PHE A 43 -5.510 -1.019 -1.905 1.00 0.64 H new ATOM 0 HZ PHE A 43 -7.025 -2.954 -2.286 1.00 0.96 H new ATOM 639 N GLU A 44 0.100 -4.755 -5.848 1.00 0.69 N ATOM 640 CA GLU A 44 1.345 -4.994 -6.547 1.00 0.56 C ATOM 641 C GLU A 44 1.589 -3.882 -7.580 1.00 0.61 C ATOM 642 O GLU A 44 2.738 -3.517 -7.818 1.00 0.66 O ATOM 643 CB GLU A 44 1.347 -6.461 -7.005 1.00 0.46 C ATOM 644 CG GLU A 44 2.580 -6.904 -7.804 1.00 0.82 C ATOM 645 CD GLU A 44 2.398 -6.717 -9.303 1.00 3.27 C ATOM 646 OE1 GLU A 44 1.253 -6.924 -9.764 1.00 4.73 O ATOM 647 OE2 GLU A 44 3.402 -6.361 -9.952 1.00 4.51 O ATOM 0 H GLU A 44 -0.673 -5.343 -6.160 1.00 0.69 H new ATOM 0 HA GLU A 44 2.237 -4.910 -5.926 1.00 0.56 H new ATOM 0 HB2 GLU A 44 1.258 -7.098 -6.125 1.00 0.46 H new ATOM 0 HB3 GLU A 44 0.460 -6.634 -7.614 1.00 0.46 H new ATOM 0 HG2 GLU A 44 3.448 -6.335 -7.472 1.00 0.82 H new ATOM 0 HG3 GLU A 44 2.788 -7.953 -7.594 1.00 0.82 H new ATOM 654 N THR A 45 0.522 -3.257 -8.099 1.00 0.58 N ATOM 655 CA THR A 45 0.610 -2.117 -9.006 1.00 0.54 C ATOM 656 C THR A 45 -0.405 -1.023 -8.661 1.00 0.45 C ATOM 657 O THR A 45 -1.421 -1.278 -8.009 1.00 0.43 O ATOM 658 CB THR A 45 0.371 -2.594 -10.444 1.00 0.81 C ATOM 659 OG1 THR A 45 -0.921 -3.163 -10.562 1.00 0.96 O ATOM 660 CG2 THR A 45 1.409 -3.630 -10.868 1.00 0.90 C ATOM 0 H THR A 45 -0.437 -3.538 -7.894 1.00 0.58 H new ATOM 0 HA THR A 45 1.607 -1.688 -8.903 1.00 0.54 H new ATOM 0 HB THR A 45 0.457 -1.724 -11.096 1.00 0.81 H new ATOM 0 HG1 THR A 45 -0.959 -3.724 -11.365 1.00 0.96 H new ATOM 0 HG21 THR A 45 1.210 -3.946 -11.892 1.00 0.90 H new ATOM 0 HG22 THR A 45 2.405 -3.191 -10.811 1.00 0.90 H new ATOM 0 HG23 THR A 45 1.354 -4.493 -10.204 1.00 0.90 H new ATOM 668 N LEU A 46 -0.160 0.185 -9.188 1.00 0.48 N ATOM 669 CA LEU A 46 -1.168 1.229 -9.355 1.00 0.52 C ATOM 670 C LEU A 46 -2.412 0.654 -10.019 1.00 0.60 C ATOM 671 O LEU A 46 -3.512 0.870 -9.525 1.00 0.58 O ATOM 672 CB LEU A 46 -0.574 2.425 -10.132 1.00 0.61 C ATOM 673 CG LEU A 46 -1.490 3.145 -11.145 1.00 0.75 C ATOM 674 CD1 LEU A 46 -2.582 3.979 -10.473 1.00 0.72 C ATOM 675 CD2 LEU A 46 -0.647 4.086 -12.009 1.00 0.91 C ATOM 0 H LEU A 46 0.765 0.464 -9.515 1.00 0.48 H new ATOM 0 HA LEU A 46 -1.473 1.606 -8.379 1.00 0.52 H new ATOM 0 HB2 LEU A 46 -0.233 3.162 -9.405 1.00 0.61 H new ATOM 0 HB3 LEU A 46 0.308 2.073 -10.667 1.00 0.61 H new ATOM 0 HG LEU A 46 -1.972 2.368 -11.739 1.00 0.75 H new ATOM 0 HD11 LEU A 46 -3.193 4.461 -11.236 1.00 0.72 H new ATOM 0 HD12 LEU A 46 -3.210 3.331 -9.861 1.00 0.72 H new ATOM 0 HD13 LEU A 46 -2.122 4.740 -9.843 1.00 0.72 H new ATOM 0 HD21 LEU A 46 -1.291 4.596 -12.726 1.00 0.91 H new ATOM 0 HD22 LEU A 46 -0.157 4.823 -11.373 1.00 0.91 H new ATOM 0 HD23 LEU A 46 0.107 3.510 -12.545 1.00 0.91 H new ATOM 687 N HIS A 47 -2.237 -0.076 -11.125 1.00 0.71 N ATOM 688 CA HIS A 47 -3.338 -0.746 -11.810 1.00 0.82 C ATOM 689 C HIS A 47 -4.211 -1.493 -10.797 1.00 0.75 C ATOM 690 O HIS A 47 -5.426 -1.312 -10.785 1.00 0.76 O ATOM 691 CB HIS A 47 -2.797 -1.659 -12.927 1.00 0.98 C ATOM 692 CG HIS A 47 -3.698 -2.812 -13.310 1.00 1.20 C ATOM 693 ND1 HIS A 47 -3.315 -4.130 -13.440 1.00 1.82 N ATOM 694 CD2 HIS A 47 -5.051 -2.758 -13.525 1.00 2.19 C ATOM 695 CE1 HIS A 47 -4.417 -4.848 -13.720 1.00 1.79 C ATOM 696 NE2 HIS A 47 -5.498 -4.056 -13.779 1.00 1.95 N ATOM 0 H HIS A 47 -1.329 -0.217 -11.567 1.00 0.71 H new ATOM 0 HA HIS A 47 -3.976 -0.006 -12.293 1.00 0.82 H new ATOM 0 HB2 HIS A 47 -2.614 -1.052 -13.814 1.00 0.98 H new ATOM 0 HB3 HIS A 47 -1.834 -2.061 -12.611 1.00 0.98 H new ATOM 0 HD2 HIS A 47 -5.663 -1.868 -13.502 1.00 2.19 H new ATOM 0 HE1 HIS A 47 -4.430 -5.917 -13.876 1.00 1.79 H new ATOM 0 HE2 HIS A 47 -6.457 -4.345 -13.971 1.00 1.95 H new ATOM 704 N GLN A 48 -3.601 -2.305 -9.934 1.00 0.71 N ATOM 705 CA GLN A 48 -4.355 -3.051 -8.938 1.00 0.71 C ATOM 706 C GLN A 48 -4.994 -2.117 -7.917 1.00 0.60 C ATOM 707 O GLN A 48 -6.199 -2.196 -7.705 1.00 0.64 O ATOM 708 CB GLN A 48 -3.470 -4.115 -8.292 1.00 0.75 C ATOM 709 CG GLN A 48 -3.501 -5.363 -9.175 1.00 1.85 C ATOM 710 CD GLN A 48 -2.274 -6.235 -8.968 1.00 2.42 C ATOM 711 OE1 GLN A 48 -2.358 -7.335 -8.436 1.00 2.76 O ATOM 712 NE2 GLN A 48 -1.129 -5.724 -9.397 1.00 3.97 N ATOM 0 H GLN A 48 -2.593 -2.460 -9.907 1.00 0.71 H new ATOM 0 HA GLN A 48 -5.176 -3.570 -9.432 1.00 0.71 H new ATOM 0 HB2 GLN A 48 -2.449 -3.748 -8.188 1.00 0.75 H new ATOM 0 HB3 GLN A 48 -3.828 -4.350 -7.290 1.00 0.75 H new ATOM 0 HG2 GLN A 48 -4.398 -5.941 -8.955 1.00 1.85 H new ATOM 0 HG3 GLN A 48 -3.562 -5.065 -10.222 1.00 1.85 H new ATOM 0 HE21 GLN A 48 -1.114 -4.802 -9.834 1.00 3.97 H new ATOM 0 HE22 GLN A 48 -0.263 -6.252 -9.291 1.00 3.97 H new ATOM 721 N CYS A 49 -4.220 -1.224 -7.295 1.00 0.50 N ATOM 722 CA CYS A 49 -4.783 -0.275 -6.334 1.00 0.44 C ATOM 723 C CYS A 49 -6.034 0.403 -6.894 1.00 0.44 C ATOM 724 O CYS A 49 -7.090 0.418 -6.260 1.00 0.47 O ATOM 725 CB CYS A 49 -3.718 0.740 -5.909 1.00 0.39 C ATOM 726 SG CYS A 49 -4.380 2.280 -5.236 1.00 0.41 S ATOM 0 H CYS A 49 -3.214 -1.139 -7.438 1.00 0.50 H new ATOM 0 HA CYS A 49 -5.096 -0.821 -5.444 1.00 0.44 H new ATOM 0 HB2 CYS A 49 -3.072 0.279 -5.161 1.00 0.39 H new ATOM 0 HB3 CYS A 49 -3.092 0.974 -6.770 1.00 0.39 H new ATOM 731 N ARG A 50 -5.911 0.918 -8.115 1.00 0.52 N ATOM 732 CA ARG A 50 -6.989 1.531 -8.857 1.00 0.56 C ATOM 733 C ARG A 50 -8.140 0.540 -8.997 1.00 0.57 C ATOM 734 O ARG A 50 -9.206 0.782 -8.445 1.00 0.60 O ATOM 735 CB ARG A 50 -6.444 2.028 -10.203 1.00 0.66 C ATOM 736 CG ARG A 50 -7.537 2.544 -11.143 1.00 0.68 C ATOM 737 CD ARG A 50 -6.909 3.285 -12.331 1.00 1.13 C ATOM 738 NE ARG A 50 -6.496 4.651 -11.966 1.00 1.16 N ATOM 739 CZ ARG A 50 -7.314 5.719 -11.961 1.00 2.30 C ATOM 740 NH1 ARG A 50 -8.621 5.573 -12.177 1.00 3.20 N ATOM 741 NH2 ARG A 50 -6.818 6.940 -11.728 1.00 3.01 N ATOM 0 H ARG A 50 -5.027 0.916 -8.624 1.00 0.52 H new ATOM 0 HA ARG A 50 -7.389 2.398 -8.331 1.00 0.56 H new ATOM 0 HB2 ARG A 50 -5.722 2.825 -10.023 1.00 0.66 H new ATOM 0 HB3 ARG A 50 -5.907 1.216 -10.692 1.00 0.66 H new ATOM 0 HG2 ARG A 50 -8.140 1.711 -11.503 1.00 0.68 H new ATOM 0 HG3 ARG A 50 -8.207 3.212 -10.601 1.00 0.68 H new ATOM 0 HD2 ARG A 50 -6.044 2.728 -12.691 1.00 1.13 H new ATOM 0 HD3 ARG A 50 -7.625 3.329 -13.152 1.00 1.13 H new ATOM 0 HE ARG A 50 -5.523 4.797 -11.699 1.00 1.16 H new ATOM 0 HH11 ARG A 50 -9.009 4.645 -12.348 1.00 3.20 H new ATOM 0 HH12 ARG A 50 -9.233 6.389 -12.171 1.00 3.20 H new ATOM 0 HH21 ARG A 50 -5.820 7.061 -11.554 1.00 3.01 H new ATOM 0 HH22 ARG A 50 -7.438 7.750 -11.724 1.00 3.01 H new ATOM 755 N ALA A 51 -7.919 -0.558 -9.721 1.00 0.65 N ATOM 756 CA ALA A 51 -8.953 -1.519 -10.082 1.00 0.79 C ATOM 757 C ALA A 51 -9.701 -2.075 -8.868 1.00 0.70 C ATOM 758 O ALA A 51 -10.909 -2.285 -8.938 1.00 0.74 O ATOM 759 CB ALA A 51 -8.331 -2.652 -10.903 1.00 1.06 C ATOM 0 H ALA A 51 -6.996 -0.806 -10.078 1.00 0.65 H new ATOM 0 HA ALA A 51 -9.697 -0.993 -10.681 1.00 0.79 H new ATOM 0 HB1 ALA A 51 -9.104 -3.372 -11.174 1.00 1.06 H new ATOM 0 HB2 ALA A 51 -7.884 -2.242 -11.808 1.00 1.06 H new ATOM 0 HB3 ALA A 51 -7.562 -3.150 -10.312 1.00 1.06 H new ATOM 765 N ILE A 52 -8.993 -2.358 -7.770 1.00 0.66 N ATOM 766 CA ILE A 52 -9.626 -2.868 -6.565 1.00 0.76 C ATOM 767 C ILE A 52 -10.389 -1.742 -5.853 1.00 0.71 C ATOM 768 O ILE A 52 -11.548 -1.936 -5.493 1.00 0.81 O ATOM 769 CB ILE A 52 -8.614 -3.599 -5.650 1.00 0.92 C ATOM 770 CG1 ILE A 52 -8.205 -4.984 -6.207 1.00 1.09 C ATOM 771 CG2 ILE A 52 -9.251 -3.832 -4.268 1.00 1.09 C ATOM 772 CD1 ILE A 52 -7.021 -4.976 -7.180 1.00 2.47 C ATOM 0 H ILE A 52 -7.982 -2.240 -7.698 1.00 0.66 H new ATOM 0 HA ILE A 52 -10.359 -3.625 -6.844 1.00 0.76 H new ATOM 0 HB ILE A 52 -7.728 -2.966 -5.591 1.00 0.92 H new ATOM 0 HG12 ILE A 52 -7.960 -5.636 -5.369 1.00 1.09 H new ATOM 0 HG13 ILE A 52 -9.066 -5.423 -6.712 1.00 1.09 H new ATOM 0 HG21 ILE A 52 -8.540 -4.347 -3.622 1.00 1.09 H new ATOM 0 HG22 ILE A 52 -9.517 -2.873 -3.824 1.00 1.09 H new ATOM 0 HG23 ILE A 52 -10.148 -4.442 -4.379 1.00 1.09 H new ATOM 0 HD11 ILE A 52 -6.815 -5.994 -7.511 1.00 2.47 H new ATOM 0 HD12 ILE A 52 -7.263 -4.356 -8.043 1.00 2.47 H new ATOM 0 HD13 ILE A 52 -6.141 -4.573 -6.679 1.00 2.47 H new ATOM 784 N CYS A 53 -9.752 -0.596 -5.578 1.00 0.70 N ATOM 785 CA CYS A 53 -10.376 0.407 -4.714 1.00 0.85 C ATOM 786 C CYS A 53 -11.419 1.252 -5.453 1.00 1.07 C ATOM 787 O CYS A 53 -12.511 1.478 -4.937 1.00 1.55 O ATOM 788 CB CYS A 53 -9.318 1.299 -4.058 1.00 0.81 C ATOM 789 SG CYS A 53 -10.034 2.704 -3.175 1.00 1.20 S ATOM 0 H CYS A 53 -8.829 -0.347 -5.932 1.00 0.70 H new ATOM 0 HA CYS A 53 -10.906 -0.137 -3.932 1.00 0.85 H new ATOM 0 HB2 CYS A 53 -8.727 0.702 -3.363 1.00 0.81 H new ATOM 0 HB3 CYS A 53 -8.635 1.667 -4.823 1.00 0.81 H new