USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 385 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 35 ASN : amide:sc= -0.791 K(o=-2.7,f=-4.9) USER MOD Set 1.2: A 38 SER OG : rot -20:sc= -1.92! USER MOD Single : A 5 ASN : amide:sc= -0.0311 K(o=-0.031,f=-1.5!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 157:sc= -0.99 (180deg=-2.01!) USER MOD Single : A 25 ASN : amide:sc= -2.61! C(o=-2.6!,f=-3!) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0.142 (180deg=0.141) USER MOD Single : A 49 SER OG : rot 93:sc= 0.527 USER MOD Single : A 58 SER OG : rot -52:sc= 0.00508 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -5.861 6.209 8.325 1.00 0.00 N ATOM 2 CA PRO A 1 -5.113 6.209 7.080 1.00 0.00 C ATOM 3 C PRO A 1 -5.147 4.829 6.419 1.00 0.00 C ATOM 4 O PRO A 1 -5.445 3.831 7.073 1.00 0.00 O ATOM 5 CB PRO A 1 -3.709 6.649 7.464 1.00 0.00 C ATOM 6 CG PRO A 1 -3.600 6.430 8.964 1.00 0.00 C ATOM 7 CD PRO A 1 -5.003 6.209 9.506 1.00 0.00 C ATOM 0 H2 PRO A 1 -6.467 5.389 8.351 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.467 7.029 8.351 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.537 6.882 6.335 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.958 6.068 6.929 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -3.544 7.696 7.209 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.968 5.569 9.179 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -3.137 7.293 9.443 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.074 5.266 10.047 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -5.287 6.998 10.202 1.00 0.00 H new ATOM 15 N ILE A 2 -4.838 4.817 5.131 1.00 0.00 N ATOM 16 CA ILE A 2 -4.830 3.577 4.375 1.00 0.00 C ATOM 17 C ILE A 2 -3.987 2.537 5.117 1.00 0.00 C ATOM 18 O ILE A 2 -2.967 2.874 5.716 1.00 0.00 O ATOM 19 CB ILE A 2 -4.370 3.828 2.937 1.00 0.00 C ATOM 20 CG1 ILE A 2 -2.872 4.136 2.887 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.204 4.929 2.279 1.00 0.00 C ATOM 22 CD1 ILE A 2 -2.569 5.492 3.528 1.00 0.00 C ATOM 0 H ILE A 2 -4.591 5.647 4.592 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.839 3.173 4.297 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.531 2.916 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.319 3.353 3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.531 4.135 1.852 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.857 5.088 1.258 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.252 4.631 2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.098 5.854 2.846 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.498 5.686 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.105 6.276 2.992 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.889 5.481 4.570 1.00 0.00 H new ATOM 34 N GLU A 3 -4.446 1.296 5.054 1.00 0.00 N ATOM 35 CA GLU A 3 -3.747 0.206 5.712 1.00 0.00 C ATOM 36 C GLU A 3 -3.654 -1.005 4.781 1.00 0.00 C ATOM 37 O GLU A 3 -4.586 -1.288 4.030 1.00 0.00 O ATOM 38 CB GLU A 3 -4.431 -0.167 7.029 1.00 0.00 C ATOM 39 CG GLU A 3 -4.071 0.827 8.135 1.00 0.00 C ATOM 40 CD GLU A 3 -5.329 1.354 8.828 1.00 0.00 C ATOM 41 OE1 GLU A 3 -6.229 0.524 9.079 1.00 0.00 O ATOM 42 OE2 GLU A 3 -5.362 2.575 9.093 1.00 0.00 O ATOM 0 H GLU A 3 -5.293 1.021 4.557 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.735 0.538 5.946 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.512 -0.185 6.889 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.131 -1.172 7.327 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.424 0.344 8.867 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.508 1.659 7.712 1.00 0.00 H new ATOM 49 N VAL A 4 -2.520 -1.686 4.860 1.00 0.00 N ATOM 50 CA VAL A 4 -2.293 -2.859 4.034 1.00 0.00 C ATOM 51 C VAL A 4 -2.457 -4.119 4.887 1.00 0.00 C ATOM 52 O VAL A 4 -2.037 -5.203 4.487 1.00 0.00 O ATOM 53 CB VAL A 4 -0.922 -2.768 3.360 1.00 0.00 C ATOM 54 CG1 VAL A 4 -0.430 -1.320 3.314 1.00 0.00 C ATOM 55 CG2 VAL A 4 0.095 -3.670 4.062 1.00 0.00 C ATOM 0 H VAL A 4 -1.749 -1.448 5.483 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.031 -2.910 3.234 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.029 -3.119 2.334 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.546 -1.283 2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.138 -0.713 2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.347 -0.931 4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.061 -3.587 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.196 -3.363 5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.246 -4.704 4.021 1.00 0.00 H new ATOM 65 N ASN A 5 -3.068 -3.933 6.048 1.00 0.00 N ATOM 66 CA ASN A 5 -3.293 -5.040 6.961 1.00 0.00 C ATOM 67 C ASN A 5 -1.946 -5.645 7.364 1.00 0.00 C ATOM 68 O ASN A 5 -0.895 -5.075 7.075 1.00 0.00 O ATOM 69 CB ASN A 5 -4.125 -6.140 6.299 1.00 0.00 C ATOM 70 CG ASN A 5 -5.606 -5.759 6.261 1.00 0.00 C ATOM 71 OD1 ASN A 5 -6.027 -4.746 6.795 1.00 0.00 O ATOM 72 ND2 ASN A 5 -6.371 -6.625 5.602 1.00 0.00 N ATOM 0 H ASN A 5 -3.414 -3.032 6.377 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.828 -4.657 7.830 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.764 -6.313 5.285 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.000 -7.074 6.846 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.374 -6.460 5.521 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.954 -7.454 5.178 1.00 0.00 H new ATOM 79 N ASP A 6 -2.022 -6.790 8.025 1.00 0.00 N ATOM 80 CA ASP A 6 -0.822 -7.478 8.470 1.00 0.00 C ATOM 81 C ASP A 6 -0.665 -8.782 7.686 1.00 0.00 C ATOM 82 O ASP A 6 0.450 -9.261 7.487 1.00 0.00 O ATOM 83 CB ASP A 6 -0.907 -7.828 9.957 1.00 0.00 C ATOM 84 CG ASP A 6 0.372 -8.415 10.558 1.00 0.00 C ATOM 85 OD1 ASP A 6 0.590 -9.628 10.353 1.00 0.00 O ATOM 86 OD2 ASP A 6 1.102 -7.637 11.209 1.00 0.00 O ATOM 0 H ASP A 6 -2.896 -7.259 8.263 1.00 0.00 H new ATOM 0 HA ASP A 6 0.027 -6.815 8.303 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.171 -6.928 10.512 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.719 -8.541 10.101 1.00 0.00 H new ATOM 91 N ASP A 7 -1.800 -9.320 7.262 1.00 0.00 N ATOM 92 CA ASP A 7 -1.803 -10.559 6.503 1.00 0.00 C ATOM 93 C ASP A 7 -0.999 -10.367 5.216 1.00 0.00 C ATOM 94 O ASP A 7 -0.535 -11.336 4.619 1.00 0.00 O ATOM 95 CB ASP A 7 -3.227 -10.964 6.116 1.00 0.00 C ATOM 96 CG ASP A 7 -4.139 -11.322 7.291 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.628 -11.970 8.230 1.00 0.00 O ATOM 98 OD2 ASP A 7 -5.327 -10.940 7.223 1.00 0.00 O ATOM 0 H ASP A 7 -2.723 -8.920 7.430 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.364 -11.337 7.127 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.682 -10.146 5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.175 -11.819 5.442 1.00 0.00 H new ATOM 103 N CYS A 8 -0.861 -9.108 4.825 1.00 0.00 N ATOM 104 CA CYS A 8 -0.121 -8.776 3.620 1.00 0.00 C ATOM 105 C CYS A 8 1.284 -9.369 3.739 1.00 0.00 C ATOM 106 O CYS A 8 1.756 -9.638 4.842 1.00 0.00 O ATOM 107 CB CYS A 8 -0.085 -7.266 3.377 1.00 0.00 C ATOM 108 SG CYS A 8 1.492 -6.637 2.689 1.00 0.00 S ATOM 0 H CYS A 8 -1.249 -8.306 5.322 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.622 -9.206 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.894 -7.002 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.283 -6.756 4.319 1.00 0.00 H new ATOM 113 N MET A 9 1.913 -9.555 2.587 1.00 0.00 N ATOM 114 CA MET A 9 3.255 -10.111 2.549 1.00 0.00 C ATOM 115 C MET A 9 4.280 -9.043 2.161 1.00 0.00 C ATOM 116 O MET A 9 4.901 -8.431 3.028 1.00 0.00 O ATOM 117 CB MET A 9 3.303 -11.257 1.536 1.00 0.00 C ATOM 118 CG MET A 9 3.331 -12.613 2.244 1.00 0.00 C ATOM 119 SD MET A 9 3.308 -13.931 1.041 1.00 0.00 S ATOM 120 CE MET A 9 2.261 -15.104 1.886 1.00 0.00 C ATOM 0 H MET A 9 1.518 -9.331 1.674 1.00 0.00 H new ATOM 0 HA MET A 9 3.504 -10.482 3.543 1.00 0.00 H new ATOM 0 HB2 MET A 9 2.435 -11.203 0.879 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.186 -11.153 0.906 1.00 0.00 H new ATOM 0 HG2 MET A 9 4.225 -12.691 2.863 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.473 -12.702 2.910 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.140 -15.995 1.269 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.717 -15.380 2.837 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.285 -14.655 2.069 1.00 0.00 H new ATOM 130 N ALA A 10 4.425 -8.853 0.858 1.00 0.00 N ATOM 131 CA ALA A 10 5.364 -7.870 0.345 1.00 0.00 C ATOM 132 C ALA A 10 5.538 -8.075 -1.161 1.00 0.00 C ATOM 133 O ALA A 10 6.647 -8.326 -1.632 1.00 0.00 O ATOM 134 CB ALA A 10 6.686 -7.982 1.106 1.00 0.00 C ATOM 0 H ALA A 10 3.908 -9.363 0.142 1.00 0.00 H new ATOM 0 HA ALA A 10 4.985 -6.860 0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.391 -7.245 0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.512 -7.799 2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.099 -8.982 0.973 1.00 0.00 H new ATOM 140 N CYS A 11 4.428 -7.961 -1.874 1.00 0.00 N ATOM 141 CA CYS A 11 4.444 -8.131 -3.317 1.00 0.00 C ATOM 142 C CYS A 11 5.129 -6.911 -3.936 1.00 0.00 C ATOM 143 O CYS A 11 5.748 -7.013 -4.994 1.00 0.00 O ATOM 144 CB CYS A 11 3.036 -8.341 -3.878 1.00 0.00 C ATOM 145 SG CYS A 11 2.968 -9.278 -5.448 1.00 0.00 S ATOM 0 H CYS A 11 3.511 -7.753 -1.479 1.00 0.00 H new ATOM 0 HA CYS A 11 5.004 -9.030 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.437 -8.864 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.572 -7.367 -4.032 1.00 0.00 H new ATOM 0 HG CYS A 11 1.731 -9.398 -5.829 1.00 0.00 H new ATOM 150 N GLU A 12 4.994 -5.785 -3.251 1.00 0.00 N ATOM 151 CA GLU A 12 5.592 -4.547 -3.721 1.00 0.00 C ATOM 152 C GLU A 12 4.863 -4.045 -4.969 1.00 0.00 C ATOM 153 O GLU A 12 5.359 -3.166 -5.671 1.00 0.00 O ATOM 154 CB GLU A 12 7.086 -4.729 -3.995 1.00 0.00 C ATOM 155 CG GLU A 12 7.830 -3.396 -3.887 1.00 0.00 C ATOM 156 CD GLU A 12 9.321 -3.576 -4.177 1.00 0.00 C ATOM 157 OE1 GLU A 12 9.985 -4.237 -3.350 1.00 0.00 O ATOM 158 OE2 GLU A 12 9.764 -3.047 -5.220 1.00 0.00 O ATOM 0 H GLU A 12 4.479 -5.704 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 12 5.489 -3.796 -2.937 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.505 -5.442 -3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.228 -5.149 -4.991 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.403 -2.679 -4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.698 -2.981 -2.888 1.00 0.00 H new ATOM 165 N ALA A 13 3.696 -4.627 -5.208 1.00 0.00 N ATOM 166 CA ALA A 13 2.894 -4.250 -6.359 1.00 0.00 C ATOM 167 C ALA A 13 2.354 -2.833 -6.156 1.00 0.00 C ATOM 168 O ALA A 13 2.467 -1.989 -7.044 1.00 0.00 O ATOM 169 CB ALA A 13 1.777 -5.276 -6.561 1.00 0.00 C ATOM 0 H ALA A 13 3.287 -5.357 -4.624 1.00 0.00 H new ATOM 0 HA ALA A 13 3.500 -4.246 -7.265 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.175 -4.993 -7.425 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.213 -6.261 -6.729 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.146 -5.306 -5.673 1.00 0.00 H new ATOM 175 N CYS A 14 1.777 -2.615 -4.983 1.00 0.00 N ATOM 176 CA CYS A 14 1.219 -1.315 -4.653 1.00 0.00 C ATOM 177 C CYS A 14 2.353 -0.287 -4.669 1.00 0.00 C ATOM 178 O CYS A 14 2.134 0.878 -4.995 1.00 0.00 O ATOM 179 CB CYS A 14 0.488 -1.338 -3.309 1.00 0.00 C ATOM 180 SG CYS A 14 1.528 -1.813 -1.878 1.00 0.00 S ATOM 0 H CYS A 14 1.684 -3.317 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 14 0.470 -1.039 -5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.068 -0.350 -3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.349 -2.032 -3.378 1.00 0.00 H new ATOM 185 N VAL A 15 3.540 -0.757 -4.313 1.00 0.00 N ATOM 186 CA VAL A 15 4.708 0.106 -4.282 1.00 0.00 C ATOM 187 C VAL A 15 5.183 0.365 -5.713 1.00 0.00 C ATOM 188 O VAL A 15 5.736 1.424 -6.006 1.00 0.00 O ATOM 189 CB VAL A 15 5.791 -0.511 -3.395 1.00 0.00 C ATOM 190 CG1 VAL A 15 7.081 0.309 -3.454 1.00 0.00 C ATOM 191 CG2 VAL A 15 5.300 -0.657 -1.953 1.00 0.00 C ATOM 0 H VAL A 15 3.717 -1.725 -4.044 1.00 0.00 H new ATOM 0 HA VAL A 15 4.458 1.072 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 15 6.010 -1.508 -3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.834 -0.151 -2.815 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.446 0.340 -4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.883 1.324 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.088 -1.098 -1.343 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.040 0.324 -1.556 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.421 -1.302 -1.931 1.00 0.00 H new ATOM 201 N GLU A 16 4.951 -0.621 -6.567 1.00 0.00 N ATOM 202 CA GLU A 16 5.349 -0.514 -7.961 1.00 0.00 C ATOM 203 C GLU A 16 4.314 0.293 -8.747 1.00 0.00 C ATOM 204 O GLU A 16 4.549 0.656 -9.899 1.00 0.00 O ATOM 205 CB GLU A 16 5.553 -1.897 -8.581 1.00 0.00 C ATOM 206 CG GLU A 16 6.952 -2.025 -9.187 1.00 0.00 C ATOM 207 CD GLU A 16 7.983 -2.389 -8.116 1.00 0.00 C ATOM 208 OE1 GLU A 16 7.586 -3.092 -7.162 1.00 0.00 O ATOM 209 OE2 GLU A 16 9.144 -1.955 -8.276 1.00 0.00 O ATOM 0 H GLU A 16 4.492 -1.498 -6.321 1.00 0.00 H new ATOM 0 HA GLU A 16 6.303 0.012 -8.007 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.410 -2.665 -7.821 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.802 -2.068 -9.352 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.946 -2.788 -9.966 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.233 -1.086 -9.663 1.00 0.00 H new ATOM 216 N ILE A 17 3.190 0.550 -8.094 1.00 0.00 N ATOM 217 CA ILE A 17 2.118 1.307 -8.718 1.00 0.00 C ATOM 218 C ILE A 17 2.125 2.736 -8.173 1.00 0.00 C ATOM 219 O ILE A 17 1.972 3.694 -8.930 1.00 0.00 O ATOM 220 CB ILE A 17 0.780 0.587 -8.541 1.00 0.00 C ATOM 221 CG1 ILE A 17 -0.030 0.607 -9.838 1.00 0.00 C ATOM 222 CG2 ILE A 17 -0.005 1.172 -7.365 1.00 0.00 C ATOM 223 CD1 ILE A 17 -0.295 2.043 -10.297 1.00 0.00 C ATOM 0 H ILE A 17 2.998 0.247 -7.139 1.00 0.00 H new ATOM 0 HA ILE A 17 2.276 1.375 -9.794 1.00 0.00 H new ATOM 0 HB ILE A 17 0.983 -0.458 -8.305 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.509 0.066 -10.616 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.977 0.089 -9.688 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.952 0.643 -7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.575 1.061 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.198 2.229 -7.547 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.873 2.029 -11.221 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.855 2.574 -9.527 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.654 2.551 -10.470 1.00 0.00 H new ATOM 235 N CYS A 18 2.304 2.835 -6.864 1.00 0.00 N ATOM 236 CA CYS A 18 2.332 4.132 -6.208 1.00 0.00 C ATOM 237 C CYS A 18 3.268 4.040 -5.002 1.00 0.00 C ATOM 238 O CYS A 18 2.819 3.812 -3.879 1.00 0.00 O ATOM 239 CB CYS A 18 0.929 4.594 -5.809 1.00 0.00 C ATOM 240 SG CYS A 18 0.573 6.355 -6.157 1.00 0.00 S ATOM 0 H CYS A 18 2.431 2.038 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 18 2.707 4.885 -6.901 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.197 3.979 -6.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.792 4.414 -4.743 1.00 0.00 H new ATOM 245 N PRO A 19 4.586 4.226 -5.281 1.00 0.00 N ATOM 246 CA PRO A 19 5.589 4.166 -4.232 1.00 0.00 C ATOM 247 C PRO A 19 5.558 5.430 -3.370 1.00 0.00 C ATOM 248 O PRO A 19 6.384 5.596 -2.474 1.00 0.00 O ATOM 249 CB PRO A 19 6.910 3.976 -4.960 1.00 0.00 C ATOM 250 CG PRO A 19 6.657 4.401 -6.398 1.00 0.00 C ATOM 251 CD PRO A 19 5.154 4.497 -6.598 1.00 0.00 C ATOM 0 HA PRO A 19 5.415 3.350 -3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.696 4.580 -4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.237 2.937 -4.911 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.131 5.361 -6.601 1.00 0.00 H new ATOM 0 HG3 PRO A 19 7.089 3.679 -7.091 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.865 5.484 -6.958 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.806 3.774 -7.336 1.00 0.00 H new ATOM 259 N ASP A 20 4.595 6.289 -3.672 1.00 0.00 N ATOM 260 CA ASP A 20 4.445 7.533 -2.937 1.00 0.00 C ATOM 261 C ASP A 20 3.343 7.371 -1.888 1.00 0.00 C ATOM 262 O ASP A 20 3.177 8.226 -1.019 1.00 0.00 O ATOM 263 CB ASP A 20 4.046 8.679 -3.868 1.00 0.00 C ATOM 264 CG ASP A 20 4.893 9.946 -3.735 1.00 0.00 C ATOM 265 OD1 ASP A 20 4.876 10.527 -2.628 1.00 0.00 O ATOM 266 OD2 ASP A 20 5.539 10.306 -4.743 1.00 0.00 O ATOM 0 H ASP A 20 3.911 6.148 -4.416 1.00 0.00 H new ATOM 0 HA ASP A 20 5.402 7.765 -2.469 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.105 8.327 -4.898 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.004 8.935 -3.678 1.00 0.00 H new ATOM 271 N VAL A 21 2.619 6.268 -2.003 1.00 0.00 N ATOM 272 CA VAL A 21 1.537 5.983 -1.076 1.00 0.00 C ATOM 273 C VAL A 21 1.893 4.745 -0.249 1.00 0.00 C ATOM 274 O VAL A 21 1.533 4.653 0.923 1.00 0.00 O ATOM 275 CB VAL A 21 0.219 5.833 -1.838 1.00 0.00 C ATOM 276 CG1 VAL A 21 -0.946 5.593 -0.877 1.00 0.00 C ATOM 277 CG2 VAL A 21 -0.043 7.053 -2.725 1.00 0.00 C ATOM 0 H VAL A 21 2.760 5.561 -2.724 1.00 0.00 H new ATOM 0 HA VAL A 21 1.402 6.812 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 21 0.303 4.960 -2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.871 5.490 -1.445 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.766 4.681 -0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.033 6.437 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.986 6.921 -3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.097 7.948 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.767 7.159 -3.446 1.00 0.00 H new ATOM 287 N PHE A 22 2.596 3.825 -0.893 1.00 0.00 N ATOM 288 CA PHE A 22 3.005 2.597 -0.232 1.00 0.00 C ATOM 289 C PHE A 22 4.460 2.256 -0.560 1.00 0.00 C ATOM 290 O PHE A 22 4.813 2.085 -1.726 1.00 0.00 O ATOM 291 CB PHE A 22 2.100 1.483 -0.760 1.00 0.00 C ATOM 292 CG PHE A 22 0.612 1.840 -0.767 1.00 0.00 C ATOM 293 CD1 PHE A 22 -0.074 1.916 0.405 1.00 0.00 C ATOM 294 CD2 PHE A 22 -0.024 2.081 -1.944 1.00 0.00 C ATOM 295 CE1 PHE A 22 -1.455 2.247 0.399 1.00 0.00 C ATOM 296 CE2 PHE A 22 -1.405 2.412 -1.951 1.00 0.00 C ATOM 297 CZ PHE A 22 -2.091 2.488 -0.779 1.00 0.00 C ATOM 0 H PHE A 22 2.893 3.905 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 22 2.922 2.710 0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.407 1.230 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.246 0.591 -0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.431 1.725 1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.521 2.021 -2.874 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.000 2.307 1.329 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.910 2.603 -2.886 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.141 2.740 -0.784 1.00 0.00 H new ATOM 307 N GLU A 23 5.264 2.166 0.488 1.00 0.00 N ATOM 308 CA GLU A 23 6.673 1.848 0.326 1.00 0.00 C ATOM 309 C GLU A 23 7.069 0.703 1.260 1.00 0.00 C ATOM 310 O GLU A 23 6.398 0.452 2.260 1.00 0.00 O ATOM 311 CB GLU A 23 7.545 3.081 0.569 1.00 0.00 C ATOM 312 CG GLU A 23 8.889 2.689 1.186 1.00 0.00 C ATOM 313 CD GLU A 23 9.771 3.920 1.407 1.00 0.00 C ATOM 314 OE1 GLU A 23 9.241 4.905 1.964 1.00 0.00 O ATOM 315 OE2 GLU A 23 10.955 3.847 1.013 1.00 0.00 O ATOM 0 H GLU A 23 4.967 2.308 1.454 1.00 0.00 H new ATOM 0 HA GLU A 23 6.837 1.525 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.712 3.604 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.025 3.774 1.231 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.723 2.181 2.136 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.401 1.983 0.532 1.00 0.00 H new ATOM 322 N MET A 24 8.158 0.039 0.901 1.00 0.00 N ATOM 323 CA MET A 24 8.652 -1.074 1.694 1.00 0.00 C ATOM 324 C MET A 24 9.046 -0.613 3.099 1.00 0.00 C ATOM 325 O MET A 24 9.513 0.511 3.279 1.00 0.00 O ATOM 326 CB MET A 24 9.866 -1.696 1.001 1.00 0.00 C ATOM 327 CG MET A 24 9.713 -1.648 -0.520 1.00 0.00 C ATOM 328 SD MET A 24 10.771 -0.382 -1.201 1.00 0.00 S ATOM 329 CE MET A 24 10.640 -0.769 -2.938 1.00 0.00 C ATOM 0 H MET A 24 8.712 0.251 0.071 1.00 0.00 H new ATOM 0 HA MET A 24 7.856 -1.813 1.784 1.00 0.00 H new ATOM 0 HB2 MET A 24 10.770 -1.163 1.296 1.00 0.00 H new ATOM 0 HB3 MET A 24 9.985 -2.730 1.326 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.968 -2.617 -0.950 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.675 -1.446 -0.783 1.00 0.00 H new ATOM 0 HE1 MET A 24 10.880 0.116 -3.527 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.337 -1.570 -3.186 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.623 -1.090 -3.163 1.00 0.00 H new ATOM 339 N ASN A 25 8.844 -1.505 4.058 1.00 0.00 N ATOM 340 CA ASN A 25 9.173 -1.204 5.441 1.00 0.00 C ATOM 341 C ASN A 25 10.671 -0.915 5.553 1.00 0.00 C ATOM 342 O ASN A 25 11.266 -0.339 4.644 1.00 0.00 O ATOM 343 CB ASN A 25 8.849 -2.388 6.354 1.00 0.00 C ATOM 344 CG ASN A 25 8.605 -1.921 7.791 1.00 0.00 C ATOM 345 OD1 ASN A 25 7.782 -1.062 8.060 1.00 0.00 O ATOM 346 ND2 ASN A 25 9.364 -2.534 8.695 1.00 0.00 N ATOM 0 H ASN A 25 8.457 -2.436 3.905 1.00 0.00 H new ATOM 0 HA ASN A 25 8.583 -0.340 5.748 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.966 -2.908 5.982 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.672 -3.103 6.335 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.276 -2.293 9.682 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.034 -3.245 8.401 1.00 0.00 H new ATOM 353 N GLU A 26 11.238 -1.329 6.677 1.00 0.00 N ATOM 354 CA GLU A 26 12.656 -1.122 6.920 1.00 0.00 C ATOM 355 C GLU A 26 13.478 -2.203 6.215 1.00 0.00 C ATOM 356 O GLU A 26 14.650 -1.993 5.904 1.00 0.00 O ATOM 357 CB GLU A 26 12.957 -1.095 8.420 1.00 0.00 C ATOM 358 CG GLU A 26 14.011 -0.036 8.748 1.00 0.00 C ATOM 359 CD GLU A 26 15.251 -0.674 9.377 1.00 0.00 C ATOM 360 OE1 GLU A 26 15.546 -1.830 9.004 1.00 0.00 O ATOM 361 OE2 GLU A 26 15.876 0.008 10.218 1.00 0.00 O ATOM 0 H GLU A 26 10.741 -1.807 7.429 1.00 0.00 H new ATOM 0 HA GLU A 26 12.938 -0.153 6.509 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.042 -0.887 8.975 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.309 -2.075 8.742 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.293 0.496 7.839 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.590 0.701 9.432 1.00 0.00 H new ATOM 368 N GLU A 27 12.833 -3.337 5.984 1.00 0.00 N ATOM 369 CA GLU A 27 13.490 -4.451 5.322 1.00 0.00 C ATOM 370 C GLU A 27 12.585 -5.029 4.232 1.00 0.00 C ATOM 371 O GLU A 27 12.911 -6.049 3.626 1.00 0.00 O ATOM 372 CB GLU A 27 13.891 -5.529 6.331 1.00 0.00 C ATOM 373 CG GLU A 27 14.157 -4.919 7.708 1.00 0.00 C ATOM 374 CD GLU A 27 14.872 -5.917 8.621 1.00 0.00 C ATOM 375 OE1 GLU A 27 16.030 -6.257 8.294 1.00 0.00 O ATOM 376 OE2 GLU A 27 14.245 -6.318 9.625 1.00 0.00 O ATOM 0 H GLU A 27 11.862 -3.508 6.244 1.00 0.00 H new ATOM 0 HA GLU A 27 14.402 -4.083 4.852 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.099 -6.274 6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.784 -6.047 5.980 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.764 -4.020 7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.214 -4.615 8.163 1.00 0.00 H new ATOM 383 N GLY A 28 11.466 -4.353 4.016 1.00 0.00 N ATOM 384 CA GLY A 28 10.512 -4.787 3.010 1.00 0.00 C ATOM 385 C GLY A 28 9.766 -6.042 3.467 1.00 0.00 C ATOM 386 O GLY A 28 9.234 -6.786 2.644 1.00 0.00 O ATOM 0 H GLY A 28 11.199 -3.508 4.521 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.798 -3.987 2.812 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.032 -4.990 2.074 1.00 0.00 H new ATOM 390 N ASP A 29 9.750 -6.238 4.777 1.00 0.00 N ATOM 391 CA ASP A 29 9.078 -7.390 5.353 1.00 0.00 C ATOM 392 C ASP A 29 7.576 -7.111 5.433 1.00 0.00 C ATOM 393 O ASP A 29 6.798 -7.986 5.810 1.00 0.00 O ATOM 394 CB ASP A 29 9.583 -7.671 6.770 1.00 0.00 C ATOM 395 CG ASP A 29 9.767 -9.151 7.109 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.623 -9.970 6.175 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.048 -9.431 8.295 1.00 0.00 O ATOM 0 H ASP A 29 10.192 -5.618 5.456 1.00 0.00 H new ATOM 0 HA ASP A 29 9.284 -8.253 4.719 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.536 -7.161 6.908 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.883 -7.235 7.482 1.00 0.00 H new ATOM 402 N LYS A 30 7.213 -5.889 5.073 1.00 0.00 N ATOM 403 CA LYS A 30 5.818 -5.484 5.099 1.00 0.00 C ATOM 404 C LYS A 30 5.663 -4.154 4.358 1.00 0.00 C ATOM 405 O LYS A 30 6.577 -3.330 4.358 1.00 0.00 O ATOM 406 CB LYS A 30 5.297 -5.451 6.537 1.00 0.00 C ATOM 407 CG LYS A 30 3.784 -5.228 6.567 1.00 0.00 C ATOM 408 CD LYS A 30 3.366 -4.468 7.827 1.00 0.00 C ATOM 409 CE LYS A 30 2.541 -5.359 8.758 1.00 0.00 C ATOM 410 NZ LYS A 30 3.405 -6.371 9.406 1.00 0.00 N ATOM 0 H LYS A 30 7.861 -5.166 4.762 1.00 0.00 H new ATOM 0 HA LYS A 30 5.200 -6.214 4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.540 -6.388 7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.796 -4.656 7.090 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.478 -4.669 5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.271 -6.189 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.252 -4.111 8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.784 -3.589 7.549 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.053 -4.748 9.518 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.752 -5.854 8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.840 -6.935 10.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.811 -6.997 8.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.173 -5.894 9.920 1.00 0.00 H new ATOM 423 N ALA A 31 4.501 -3.986 3.746 1.00 0.00 N ATOM 424 CA ALA A 31 4.215 -2.771 3.003 1.00 0.00 C ATOM 425 C ALA A 31 3.875 -1.647 3.984 1.00 0.00 C ATOM 426 O ALA A 31 2.836 -1.685 4.641 1.00 0.00 O ATOM 427 CB ALA A 31 3.085 -3.035 2.006 1.00 0.00 C ATOM 0 H ALA A 31 3.746 -4.672 3.749 1.00 0.00 H new ATOM 0 HA ALA A 31 5.088 -2.457 2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.871 -2.123 1.449 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.387 -3.821 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.191 -3.350 2.544 1.00 0.00 H new ATOM 433 N VAL A 32 4.771 -0.673 4.052 1.00 0.00 N ATOM 434 CA VAL A 32 4.579 0.460 4.942 1.00 0.00 C ATOM 435 C VAL A 32 3.906 1.598 4.173 1.00 0.00 C ATOM 436 O VAL A 32 4.154 1.780 2.982 1.00 0.00 O ATOM 437 CB VAL A 32 5.916 0.868 5.565 1.00 0.00 C ATOM 438 CG1 VAL A 32 6.492 2.102 4.867 1.00 0.00 C ATOM 439 CG2 VAL A 32 5.769 1.107 7.069 1.00 0.00 C ATOM 0 H VAL A 32 5.632 -0.645 3.505 1.00 0.00 H new ATOM 0 HA VAL A 32 3.920 0.191 5.767 1.00 0.00 H new ATOM 0 HB VAL A 32 6.617 0.046 5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.442 2.371 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.651 1.882 3.811 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.794 2.933 4.963 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.733 1.396 7.487 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.045 1.904 7.242 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.424 0.192 7.551 1.00 0.00 H new ATOM 449 N VAL A 33 3.066 2.335 4.886 1.00 0.00 N ATOM 450 CA VAL A 33 2.355 3.451 4.286 1.00 0.00 C ATOM 451 C VAL A 33 3.236 4.700 4.340 1.00 0.00 C ATOM 452 O VAL A 33 3.997 4.887 5.288 1.00 0.00 O ATOM 453 CB VAL A 33 1.003 3.642 4.977 1.00 0.00 C ATOM 454 CG1 VAL A 33 0.175 4.719 4.272 1.00 0.00 C ATOM 455 CG2 VAL A 33 0.235 2.322 5.054 1.00 0.00 C ATOM 0 H VAL A 33 2.862 2.181 5.873 1.00 0.00 H new ATOM 0 HA VAL A 33 2.143 3.249 3.236 1.00 0.00 H new ATOM 0 HB VAL A 33 1.192 3.978 5.996 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.781 4.835 4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.715 5.665 4.293 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.000 4.424 3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.722 2.486 5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.062 1.943 4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.817 1.595 5.621 1.00 0.00 H new ATOM 465 N ILE A 34 3.104 5.523 3.310 1.00 0.00 N ATOM 466 CA ILE A 34 3.879 6.750 3.228 1.00 0.00 C ATOM 467 C ILE A 34 2.928 7.945 3.158 1.00 0.00 C ATOM 468 O ILE A 34 3.234 9.019 3.675 1.00 0.00 O ATOM 469 CB ILE A 34 4.868 6.681 2.062 1.00 0.00 C ATOM 470 CG1 ILE A 34 4.813 5.316 1.375 1.00 0.00 C ATOM 471 CG2 ILE A 34 6.284 7.034 2.523 1.00 0.00 C ATOM 472 CD1 ILE A 34 5.630 5.319 0.081 1.00 0.00 C ATOM 0 H ILE A 34 2.472 5.364 2.525 1.00 0.00 H new ATOM 0 HA ILE A 34 4.486 6.878 4.124 1.00 0.00 H new ATOM 0 HB ILE A 34 4.575 7.425 1.322 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.196 4.550 2.049 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.777 5.057 1.155 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.967 6.977 1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.293 8.045 2.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.602 6.331 3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.574 4.336 -0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.229 6.069 -0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.670 5.554 0.308 1.00 0.00 H new ATOM 484 N ASN A 35 1.792 7.720 2.514 1.00 0.00 N ATOM 485 CA ASN A 35 0.793 8.766 2.369 1.00 0.00 C ATOM 486 C ASN A 35 -0.487 8.346 3.093 1.00 0.00 C ATOM 487 O ASN A 35 -1.431 7.867 2.466 1.00 0.00 O ATOM 488 CB ASN A 35 0.449 8.999 0.897 1.00 0.00 C ATOM 489 CG ASN A 35 0.106 10.468 0.640 1.00 0.00 C ATOM 490 OD1 ASN A 35 -0.710 11.070 1.319 1.00 0.00 O ATOM 491 ND2 ASN A 35 0.772 11.010 -0.376 1.00 0.00 N ATOM 0 H ASN A 35 1.541 6.829 2.087 1.00 0.00 H new ATOM 0 HA ASN A 35 1.201 9.683 2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.292 8.704 0.272 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.394 8.370 0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.613 11.986 -0.627 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.442 10.450 -0.904 1.00 0.00 H new ATOM 498 N PRO A 36 -0.479 8.546 4.438 1.00 0.00 N ATOM 499 CA PRO A 36 -1.629 8.193 5.254 1.00 0.00 C ATOM 500 C PRO A 36 -2.760 9.207 5.075 1.00 0.00 C ATOM 501 O PRO A 36 -3.486 9.506 6.022 1.00 0.00 O ATOM 502 CB PRO A 36 -1.099 8.139 6.678 1.00 0.00 C ATOM 503 CG PRO A 36 0.210 8.913 6.665 1.00 0.00 C ATOM 504 CD PRO A 36 0.620 9.111 5.215 1.00 0.00 C ATOM 0 HA PRO A 36 -2.069 7.237 4.970 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -1.809 8.583 7.376 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.941 7.109 6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.089 9.875 7.162 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.981 8.368 7.209 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.765 10.167 4.985 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.560 8.605 4.997 1.00 0.00 H new ATOM 512 N ASP A 37 -2.875 9.709 3.854 1.00 0.00 N ATOM 513 CA ASP A 37 -3.905 10.683 3.539 1.00 0.00 C ATOM 514 C ASP A 37 -3.721 11.167 2.100 1.00 0.00 C ATOM 515 O ASP A 37 -3.835 12.360 1.823 1.00 0.00 O ATOM 516 CB ASP A 37 -3.814 11.900 4.463 1.00 0.00 C ATOM 517 CG ASP A 37 -4.814 13.017 4.161 1.00 0.00 C ATOM 518 OD1 ASP A 37 -5.715 12.764 3.333 1.00 0.00 O ATOM 519 OD2 ASP A 37 -4.655 14.100 4.765 1.00 0.00 O ATOM 0 H ASP A 37 -2.271 9.459 3.071 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.874 10.202 3.670 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.962 11.569 5.491 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.806 12.309 4.402 1.00 0.00 H new ATOM 524 N SER A 38 -3.438 10.216 1.221 1.00 0.00 N ATOM 525 CA SER A 38 -3.237 10.531 -0.183 1.00 0.00 C ATOM 526 C SER A 38 -4.489 11.197 -0.755 1.00 0.00 C ATOM 527 O SER A 38 -5.340 11.675 -0.006 1.00 0.00 O ATOM 528 CB SER A 38 -2.891 9.274 -0.985 1.00 0.00 C ATOM 529 OG SER A 38 -1.927 9.538 -2.001 1.00 0.00 O ATOM 0 H SER A 38 -3.343 9.228 1.454 1.00 0.00 H new ATOM 0 HA SER A 38 -2.398 11.222 -0.261 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.507 8.508 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.797 8.873 -1.440 1.00 0.00 H new ATOM 0 HG SER A 38 -1.914 10.498 -2.198 1.00 0.00 H new ATOM 535 N ASP A 39 -4.564 11.208 -2.078 1.00 0.00 N ATOM 536 CA ASP A 39 -5.698 11.808 -2.759 1.00 0.00 C ATOM 537 C ASP A 39 -5.630 11.469 -4.249 1.00 0.00 C ATOM 538 O ASP A 39 -6.044 12.265 -5.090 1.00 0.00 O ATOM 539 CB ASP A 39 -5.681 13.331 -2.620 1.00 0.00 C ATOM 540 CG ASP A 39 -4.314 13.985 -2.829 1.00 0.00 C ATOM 541 OD1 ASP A 39 -3.551 13.449 -3.662 1.00 0.00 O ATOM 542 OD2 ASP A 39 -4.063 15.006 -2.153 1.00 0.00 O ATOM 0 H ASP A 39 -3.857 10.811 -2.697 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.609 11.415 -2.308 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.383 13.754 -3.339 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.045 13.594 -1.627 1.00 0.00 H new ATOM 547 N LEU A 40 -5.106 10.285 -4.531 1.00 0.00 N ATOM 548 CA LEU A 40 -4.979 9.830 -5.905 1.00 0.00 C ATOM 549 C LEU A 40 -5.699 8.490 -6.063 1.00 0.00 C ATOM 550 O LEU A 40 -6.093 7.872 -5.075 1.00 0.00 O ATOM 551 CB LEU A 40 -3.507 9.791 -6.322 1.00 0.00 C ATOM 552 CG LEU A 40 -2.497 9.559 -5.197 1.00 0.00 C ATOM 553 CD1 LEU A 40 -2.826 8.284 -4.418 1.00 0.00 C ATOM 554 CD2 LEU A 40 -1.066 9.547 -5.739 1.00 0.00 C ATOM 0 H LEU A 40 -4.764 9.627 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.461 10.532 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.381 9.003 -7.065 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.264 10.733 -6.813 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.569 10.391 -4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.092 8.143 -3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.821 8.371 -3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.799 7.428 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.368 9.380 -4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.962 8.748 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.848 10.504 -6.212 1.00 0.00 H new ATOM 566 N ASP A 41 -5.850 8.079 -7.314 1.00 0.00 N ATOM 567 CA ASP A 41 -6.516 6.823 -7.614 1.00 0.00 C ATOM 568 C ASP A 41 -5.522 5.672 -7.448 1.00 0.00 C ATOM 569 O ASP A 41 -5.881 4.508 -7.621 1.00 0.00 O ATOM 570 CB ASP A 41 -7.027 6.802 -9.056 1.00 0.00 C ATOM 571 CG ASP A 41 -8.078 5.730 -9.353 1.00 0.00 C ATOM 572 OD1 ASP A 41 -9.157 5.804 -8.727 1.00 0.00 O ATOM 573 OD2 ASP A 41 -7.778 4.861 -10.200 1.00 0.00 O ATOM 0 H ASP A 41 -5.522 8.594 -8.131 1.00 0.00 H new ATOM 0 HA ASP A 41 -7.359 6.716 -6.931 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.450 7.779 -9.290 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.179 6.653 -9.724 1.00 0.00 H new ATOM 578 N CYS A 42 -4.293 6.036 -7.114 1.00 0.00 N ATOM 579 CA CYS A 42 -3.245 5.048 -6.923 1.00 0.00 C ATOM 580 C CYS A 42 -3.752 3.995 -5.936 1.00 0.00 C ATOM 581 O CYS A 42 -3.343 2.837 -5.993 1.00 0.00 O ATOM 582 CB CYS A 42 -1.940 5.692 -6.451 1.00 0.00 C ATOM 583 SG CYS A 42 -0.683 5.930 -7.760 1.00 0.00 S ATOM 0 H CYS A 42 -3.999 7.002 -6.971 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.014 4.570 -7.875 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.169 6.661 -6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.511 5.074 -5.663 1.00 0.00 H new ATOM 588 N VAL A 43 -4.636 4.435 -5.053 1.00 0.00 N ATOM 589 CA VAL A 43 -5.204 3.545 -4.054 1.00 0.00 C ATOM 590 C VAL A 43 -6.139 2.547 -4.739 1.00 0.00 C ATOM 591 O VAL A 43 -6.295 1.419 -4.277 1.00 0.00 O ATOM 592 CB VAL A 43 -5.896 4.360 -2.960 1.00 0.00 C ATOM 593 CG1 VAL A 43 -6.358 3.458 -1.814 1.00 0.00 C ATOM 594 CG2 VAL A 43 -4.984 5.476 -2.446 1.00 0.00 C ATOM 0 H VAL A 43 -4.973 5.397 -5.008 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.418 2.970 -3.564 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.779 4.825 -3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.847 4.062 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -7.061 2.717 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.496 2.951 -1.380 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.501 6.040 -1.669 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.074 5.041 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.727 6.144 -3.268 1.00 0.00 H new ATOM 604 N GLU A 44 -6.737 3.000 -5.832 1.00 0.00 N ATOM 605 CA GLU A 44 -7.653 2.161 -6.585 1.00 0.00 C ATOM 606 C GLU A 44 -6.878 1.105 -7.375 1.00 0.00 C ATOM 607 O GLU A 44 -7.304 -0.046 -7.465 1.00 0.00 O ATOM 608 CB GLU A 44 -8.532 3.003 -7.512 1.00 0.00 C ATOM 609 CG GLU A 44 -9.970 3.069 -6.994 1.00 0.00 C ATOM 610 CD GLU A 44 -10.946 3.396 -8.126 1.00 0.00 C ATOM 611 OE1 GLU A 44 -10.834 2.735 -9.180 1.00 0.00 O ATOM 612 OE2 GLU A 44 -11.783 4.300 -7.910 1.00 0.00 O ATOM 0 H GLU A 44 -6.605 3.937 -6.213 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.310 1.651 -5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -8.123 4.010 -7.590 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.522 2.576 -8.515 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -10.241 2.116 -6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.045 3.827 -6.214 1.00 0.00 H new ATOM 619 N GLU A 45 -5.753 1.533 -7.928 1.00 0.00 N ATOM 620 CA GLU A 45 -4.914 0.639 -8.708 1.00 0.00 C ATOM 621 C GLU A 45 -3.981 -0.150 -7.787 1.00 0.00 C ATOM 622 O GLU A 45 -3.572 -1.262 -8.118 1.00 0.00 O ATOM 623 CB GLU A 45 -4.119 1.412 -9.762 1.00 0.00 C ATOM 624 CG GLU A 45 -3.130 2.377 -9.104 1.00 0.00 C ATOM 625 CD GLU A 45 -2.830 3.564 -10.021 1.00 0.00 C ATOM 626 OE1 GLU A 45 -3.575 3.718 -11.013 1.00 0.00 O ATOM 627 OE2 GLU A 45 -1.862 4.292 -9.709 1.00 0.00 O ATOM 0 H GLU A 45 -5.403 2.488 -7.851 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.558 -0.067 -9.233 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.580 0.713 -10.401 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.803 1.968 -10.403 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.540 2.736 -8.160 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.205 1.851 -8.869 1.00 0.00 H new ATOM 634 N ALA A 46 -3.671 0.456 -6.651 1.00 0.00 N ATOM 635 CA ALA A 46 -2.794 -0.176 -5.680 1.00 0.00 C ATOM 636 C ALA A 46 -3.551 -1.301 -4.971 1.00 0.00 C ATOM 637 O ALA A 46 -2.940 -2.230 -4.445 1.00 0.00 O ATOM 638 CB ALA A 46 -2.267 0.878 -4.704 1.00 0.00 C ATOM 0 H ALA A 46 -4.012 1.379 -6.381 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.931 -0.621 -6.176 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.609 0.403 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.711 1.638 -5.254 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.104 1.345 -4.186 1.00 0.00 H new ATOM 644 N ILE A 47 -4.870 -1.180 -4.980 1.00 0.00 N ATOM 645 CA ILE A 47 -5.717 -2.175 -4.344 1.00 0.00 C ATOM 646 C ILE A 47 -6.082 -3.255 -5.364 1.00 0.00 C ATOM 647 O ILE A 47 -5.921 -4.445 -5.098 1.00 0.00 O ATOM 648 CB ILE A 47 -6.931 -1.508 -3.694 1.00 0.00 C ATOM 649 CG1 ILE A 47 -6.574 -0.941 -2.319 1.00 0.00 C ATOM 650 CG2 ILE A 47 -8.116 -2.473 -3.626 1.00 0.00 C ATOM 651 CD1 ILE A 47 -7.388 0.319 -2.017 1.00 0.00 C ATOM 0 H ILE A 47 -5.373 -0.408 -5.418 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.181 -2.669 -3.534 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.235 -0.669 -4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.762 -1.692 -1.552 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.510 -0.708 -2.283 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -8.965 -1.974 -3.160 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.388 -2.787 -4.634 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.840 -3.347 -3.036 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.115 0.702 -1.034 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -7.179 1.077 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -8.451 0.077 -2.030 1.00 0.00 H new ATOM 663 N ASP A 48 -6.566 -2.801 -6.511 1.00 0.00 N ATOM 664 CA ASP A 48 -6.955 -3.714 -7.573 1.00 0.00 C ATOM 665 C ASP A 48 -5.758 -4.590 -7.950 1.00 0.00 C ATOM 666 O ASP A 48 -5.868 -5.815 -7.986 1.00 0.00 O ATOM 667 CB ASP A 48 -7.394 -2.950 -8.823 1.00 0.00 C ATOM 668 CG ASP A 48 -8.573 -3.567 -9.578 1.00 0.00 C ATOM 669 OD1 ASP A 48 -9.595 -3.836 -8.910 1.00 0.00 O ATOM 670 OD2 ASP A 48 -8.426 -3.756 -10.804 1.00 0.00 O ATOM 0 H ASP A 48 -6.698 -1.813 -6.728 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.786 -4.319 -7.210 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -7.659 -1.933 -8.534 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.545 -2.877 -9.503 1.00 0.00 H new ATOM 675 N SER A 49 -4.643 -3.928 -8.221 1.00 0.00 N ATOM 676 CA SER A 49 -3.427 -4.631 -8.594 1.00 0.00 C ATOM 677 C SER A 49 -2.988 -5.556 -7.457 1.00 0.00 C ATOM 678 O SER A 49 -2.185 -6.464 -7.666 1.00 0.00 O ATOM 679 CB SER A 49 -2.308 -3.648 -8.942 1.00 0.00 C ATOM 680 OG SER A 49 -2.601 -2.900 -10.119 1.00 0.00 O ATOM 0 H SER A 49 -4.556 -2.912 -8.190 1.00 0.00 H new ATOM 0 HA SER A 49 -3.636 -5.230 -9.480 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.153 -2.964 -8.107 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.376 -4.195 -9.083 1.00 0.00 H new ATOM 0 HG SER A 49 -3.044 -2.062 -9.872 1.00 0.00 H new ATOM 686 N CYS A 50 -3.533 -5.293 -6.279 1.00 0.00 N ATOM 687 CA CYS A 50 -3.207 -6.090 -5.109 1.00 0.00 C ATOM 688 C CYS A 50 -4.167 -7.280 -5.056 1.00 0.00 C ATOM 689 O CYS A 50 -5.369 -7.105 -4.858 1.00 0.00 O ATOM 690 CB CYS A 50 -3.258 -5.258 -3.825 1.00 0.00 C ATOM 691 SG CYS A 50 -3.135 -6.228 -2.276 1.00 0.00 S ATOM 0 H CYS A 50 -4.199 -4.539 -6.109 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.182 -6.454 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.446 -4.531 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.191 -4.694 -3.811 1.00 0.00 H new ATOM 696 N PRO A 51 -3.587 -8.496 -5.240 1.00 0.00 N ATOM 697 CA PRO A 51 -4.377 -9.715 -5.216 1.00 0.00 C ATOM 698 C PRO A 51 -4.773 -10.083 -3.784 1.00 0.00 C ATOM 699 O PRO A 51 -5.808 -10.709 -3.564 1.00 0.00 O ATOM 700 CB PRO A 51 -3.502 -10.765 -5.878 1.00 0.00 C ATOM 701 CG PRO A 51 -2.084 -10.218 -5.830 1.00 0.00 C ATOM 702 CD PRO A 51 -2.167 -8.742 -5.477 1.00 0.00 C ATOM 0 HA PRO A 51 -5.323 -9.613 -5.747 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -3.571 -11.718 -5.353 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -3.817 -10.944 -6.906 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -1.492 -10.755 -5.089 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -1.590 -10.353 -6.792 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.573 -8.512 -4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -1.787 -8.119 -6.287 1.00 0.00 H new ATOM 710 N ALA A 52 -3.928 -9.677 -2.848 1.00 0.00 N ATOM 711 CA ALA A 52 -4.176 -9.956 -1.444 1.00 0.00 C ATOM 712 C ALA A 52 -5.167 -8.930 -0.892 1.00 0.00 C ATOM 713 O ALA A 52 -5.635 -9.059 0.239 1.00 0.00 O ATOM 714 CB ALA A 52 -2.850 -9.955 -0.680 1.00 0.00 C ATOM 0 H ALA A 52 -3.071 -9.157 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.621 -10.943 -1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.037 -10.164 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.193 -10.721 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.375 -8.979 -0.777 1.00 0.00 H new ATOM 720 N GLU A 53 -5.459 -7.934 -1.715 1.00 0.00 N ATOM 721 CA GLU A 53 -6.386 -6.886 -1.324 1.00 0.00 C ATOM 722 C GLU A 53 -6.228 -6.566 0.164 1.00 0.00 C ATOM 723 O GLU A 53 -7.217 -6.442 0.885 1.00 0.00 O ATOM 724 CB GLU A 53 -7.828 -7.280 -1.649 1.00 0.00 C ATOM 725 CG GLU A 53 -8.741 -6.053 -1.668 1.00 0.00 C ATOM 726 CD GLU A 53 -9.636 -6.053 -2.909 1.00 0.00 C ATOM 727 OE1 GLU A 53 -9.066 -5.995 -4.019 1.00 0.00 O ATOM 728 OE2 GLU A 53 -10.870 -6.112 -2.719 1.00 0.00 O ATOM 0 H GLU A 53 -5.069 -7.831 -2.652 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.151 -5.988 -1.896 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.863 -7.779 -2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.189 -7.995 -0.909 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.359 -6.041 -0.770 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.137 -5.146 -1.651 1.00 0.00 H new ATOM 735 N ALA A 54 -4.976 -6.441 0.580 1.00 0.00 N ATOM 736 CA ALA A 54 -4.675 -6.137 1.969 1.00 0.00 C ATOM 737 C ALA A 54 -4.790 -4.628 2.193 1.00 0.00 C ATOM 738 O ALA A 54 -4.800 -4.165 3.332 1.00 0.00 O ATOM 739 CB ALA A 54 -3.286 -6.675 2.320 1.00 0.00 C ATOM 0 H ALA A 54 -4.158 -6.545 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.390 -6.624 2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -3.060 -6.447 3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.266 -7.755 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.541 -6.207 1.676 1.00 0.00 H new ATOM 745 N ILE A 55 -4.873 -3.903 1.087 1.00 0.00 N ATOM 746 CA ILE A 55 -4.986 -2.455 1.149 1.00 0.00 C ATOM 747 C ILE A 55 -6.461 -2.069 1.283 1.00 0.00 C ATOM 748 O ILE A 55 -7.299 -2.528 0.509 1.00 0.00 O ATOM 749 CB ILE A 55 -4.289 -1.812 -0.051 1.00 0.00 C ATOM 750 CG1 ILE A 55 -2.862 -2.343 -0.206 1.00 0.00 C ATOM 751 CG2 ILE A 55 -4.325 -0.285 0.048 1.00 0.00 C ATOM 752 CD1 ILE A 55 -1.868 -1.478 0.572 1.00 0.00 C ATOM 0 H ILE A 55 -4.864 -4.291 0.144 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.473 -2.070 2.030 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.835 -2.090 -0.953 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -2.812 -3.372 0.151 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.588 -2.358 -1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -3.823 0.148 -0.817 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -5.361 0.054 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -3.817 0.033 0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -0.862 -1.877 0.445 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.903 -0.456 0.196 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -2.130 -1.485 1.630 1.00 0.00 H new ATOM 764 N VAL A 56 -6.732 -1.229 2.271 1.00 0.00 N ATOM 765 CA VAL A 56 -8.090 -0.776 2.516 1.00 0.00 C ATOM 766 C VAL A 56 -8.059 0.672 3.012 1.00 0.00 C ATOM 767 O VAL A 56 -7.072 1.108 3.602 1.00 0.00 O ATOM 768 CB VAL A 56 -8.791 -1.726 3.489 1.00 0.00 C ATOM 769 CG1 VAL A 56 -9.605 -2.780 2.736 1.00 0.00 C ATOM 770 CG2 VAL A 56 -7.784 -2.382 4.435 1.00 0.00 C ATOM 0 H VAL A 56 -6.034 -0.850 2.911 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.670 -0.791 1.593 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.483 -1.138 4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -10.093 -3.442 3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -10.360 -2.287 2.124 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.942 -3.362 2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -8.308 -3.052 5.116 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.057 -2.950 3.855 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -7.269 -1.612 5.009 1.00 0.00 H new ATOM 780 N ARG A 57 -9.151 1.376 2.753 1.00 0.00 N ATOM 781 CA ARG A 57 -9.261 2.765 3.165 1.00 0.00 C ATOM 782 C ARG A 57 -9.814 2.854 4.589 1.00 0.00 C ATOM 783 O ARG A 57 -10.674 3.685 4.874 1.00 0.00 O ATOM 784 CB ARG A 57 -10.174 3.549 2.221 1.00 0.00 C ATOM 785 CG ARG A 57 -9.485 3.807 0.880 1.00 0.00 C ATOM 786 CD ARG A 57 -9.945 5.133 0.272 1.00 0.00 C ATOM 787 NE ARG A 57 -11.365 5.037 -0.136 1.00 0.00 N ATOM 788 CZ ARG A 57 -11.793 4.387 -1.239 1.00 0.00 C ATOM 789 NH1 ARG A 57 -10.913 3.770 -2.055 1.00 0.00 N ATOM 790 NH2 ARG A 57 -13.085 4.365 -1.507 1.00 0.00 N ATOM 0 H ARG A 57 -9.967 1.010 2.263 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.262 3.201 3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -11.098 2.994 2.058 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -10.449 4.498 2.681 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.404 3.823 1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -9.705 2.991 0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.820 5.938 0.997 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.326 5.381 -0.590 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.063 5.490 0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.916 3.793 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -11.245 3.281 -2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -13.743 4.835 -0.885 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -13.426 3.878 -2.336 1.00 0.00 H new ATOM 804 N SER A 58 -9.297 1.985 5.446 1.00 0.00 N ATOM 805 CA SER A 58 -9.728 1.955 6.833 1.00 0.00 C ATOM 806 C SER A 58 -9.837 3.381 7.378 1.00 0.00 C ATOM 807 O SER A 58 -9.834 3.588 8.590 1.00 0.00 O ATOM 808 CB SER A 58 -8.766 1.132 7.691 1.00 0.00 C ATOM 809 OG SER A 58 -9.399 0.617 8.859 1.00 0.00 O ATOM 810 OXT SER A 58 -9.928 4.323 6.608 1.00 1.00 O ATOM 0 H SER A 58 -8.584 1.297 5.206 1.00 0.00 H new ATOM 0 HA SER A 58 -10.708 1.480 6.876 1.00 0.00 H new ATOM 0 HB2 SER A 58 -8.369 0.307 7.100 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.918 1.752 7.982 1.00 0.00 H new ATOM 0 HG SER A 58 -9.847 1.346 9.336 1.00 0.00 H new TER 816 SER A 58 HETATM 817 FE1 F3S A 59 1.059 -6.159 0.481 1.00 0.00 FE HETATM 818 FE3 F3S A 59 -0.919 -6.148 -1.669 1.00 0.00 FE HETATM 819 FE4 F3S A 59 1.084 -4.038 -1.501 1.00 0.00 FE HETATM 820 S1 F3S A 59 0.308 -7.866 -0.865 1.00 0.00 S HETATM 821 S2 F3S A 59 2.833 -5.209 -0.576 1.00 0.00 S HETATM 822 S3 F3S A 59 -0.499 -4.498 0.159 1.00 0.00 S HETATM 823 S4 F3S A 59 0.472 -5.265 -3.274 1.00 0.00 S