USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc=-0.00514 (180deg=-0.21) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= -0.0641 (180deg=-0.719) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= -4.14! (180deg=-4.37!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -122:sc= 0.265 (180deg=-0.703) USER MOD Single : A 18 THR OG1 : rot -90:sc= 0.0935 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.42! K(o=-2.4!,f=-0.55) USER MOD Single : A 38 LYS NZ :NH3+ -121:sc= -0.551 (180deg=-2.25!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.831 -12.136 -20.412 1.00 0.00 N ATOM 2 CA GLY A 1 -17.568 -11.342 -19.178 1.00 0.00 C ATOM 3 C GLY A 1 -16.078 -11.034 -19.076 1.00 0.00 C ATOM 4 O GLY A 1 -15.310 -11.814 -18.512 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.847 -12.345 -20.480 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.533 -11.591 -21.246 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.296 -13.027 -20.372 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.141 -10.415 -19.201 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.896 -11.897 -18.299 1.00 0.00 H new ATOM 7 N LYS A 2 -15.676 -9.893 -19.626 1.00 0.00 N ATOM 8 CA LYS A 2 -14.274 -9.492 -19.592 1.00 0.00 C ATOM 9 C LYS A 2 -13.800 -9.318 -18.153 1.00 0.00 C ATOM 10 O LYS A 2 -14.588 -8.992 -17.264 1.00 0.00 O ATOM 11 CB LYS A 2 -14.087 -8.178 -20.354 1.00 0.00 C ATOM 12 CG LYS A 2 -14.149 -8.448 -21.860 1.00 0.00 C ATOM 13 CD LYS A 2 -12.732 -8.654 -22.399 1.00 0.00 C ATOM 14 CE LYS A 2 -12.806 -9.151 -23.845 1.00 0.00 C ATOM 15 NZ LYS A 2 -11.711 -8.526 -24.640 1.00 0.00 N ATOM 0 H LYS A 2 -16.296 -9.234 -20.097 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.682 -10.275 -20.066 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.862 -7.467 -20.069 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.129 -7.727 -20.094 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.757 -9.331 -22.057 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.626 -7.612 -22.371 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.174 -7.719 -22.352 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.197 -9.376 -21.782 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.716 -10.237 -23.873 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.774 -8.900 -24.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.760 -8.863 -25.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.816 -7.491 -24.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.792 -8.787 -24.230 1.00 0.00 H new ATOM 29 N LYS A 3 -12.508 -9.536 -17.930 1.00 0.00 N ATOM 30 CA LYS A 3 -11.936 -9.400 -16.595 1.00 0.00 C ATOM 31 C LYS A 3 -11.193 -8.073 -16.461 1.00 0.00 C ATOM 32 O LYS A 3 -10.060 -7.936 -16.923 1.00 0.00 O ATOM 33 CB LYS A 3 -10.976 -10.558 -16.316 1.00 0.00 C ATOM 34 CG LYS A 3 -10.026 -10.737 -17.502 1.00 0.00 C ATOM 35 CD LYS A 3 -10.347 -12.048 -18.221 1.00 0.00 C ATOM 36 CE LYS A 3 -9.541 -12.129 -19.518 1.00 0.00 C ATOM 37 NZ LYS A 3 -8.088 -12.209 -19.195 1.00 0.00 N ATOM 0 H LYS A 3 -11.840 -9.806 -18.652 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.749 -9.421 -15.869 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.406 -10.360 -15.408 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.538 -11.476 -16.146 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.126 -9.898 -18.191 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.993 -10.744 -17.156 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.108 -12.895 -17.578 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.414 -12.104 -18.439 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.845 -13.003 -20.094 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.739 -11.254 -20.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.556 -12.467 -20.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.758 -11.286 -18.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.935 -12.930 -18.462 1.00 0.00 H new ATOM 51 N LYS A 4 -11.838 -7.100 -15.828 1.00 0.00 N ATOM 52 CA LYS A 4 -11.228 -5.788 -15.642 1.00 0.00 C ATOM 53 C LYS A 4 -10.594 -5.681 -14.262 1.00 0.00 C ATOM 54 O LYS A 4 -9.651 -4.916 -14.056 1.00 0.00 O ATOM 55 CB LYS A 4 -12.282 -4.694 -15.807 1.00 0.00 C ATOM 56 CG LYS A 4 -13.585 -5.132 -15.133 1.00 0.00 C ATOM 57 CD LYS A 4 -14.501 -5.791 -16.166 1.00 0.00 C ATOM 58 CE LYS A 4 -15.547 -6.646 -15.446 1.00 0.00 C ATOM 59 NZ LYS A 4 -15.979 -5.953 -14.199 1.00 0.00 N ATOM 0 H LYS A 4 -12.776 -7.193 -15.438 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.451 -5.661 -16.396 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.927 -3.763 -15.365 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.456 -4.499 -16.865 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.371 -5.830 -14.324 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -14.083 -4.271 -14.687 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.992 -5.029 -16.771 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.915 -6.410 -16.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -16.405 -6.816 -16.097 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.131 -7.624 -15.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.912 -6.309 -13.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.289 -6.136 -13.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.038 -4.929 -14.373 1.00 0.00 H new ATOM 73 N CYS A 5 -11.118 -6.454 -13.319 1.00 0.00 N ATOM 74 CA CYS A 5 -10.596 -6.448 -11.961 1.00 0.00 C ATOM 75 C CYS A 5 -9.125 -6.855 -11.957 1.00 0.00 C ATOM 76 O CYS A 5 -8.384 -6.538 -12.887 1.00 0.00 O ATOM 77 CB CYS A 5 -11.408 -7.410 -11.096 1.00 0.00 C ATOM 78 SG CYS A 5 -13.111 -7.487 -11.705 1.00 0.00 S ATOM 0 H CYS A 5 -11.901 -7.090 -13.470 1.00 0.00 H new ATOM 0 HA CYS A 5 -10.678 -5.440 -11.553 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -10.958 -8.403 -11.118 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -11.397 -7.078 -10.058 1.00 0.00 H new ATOM 83 N ILE A 6 -8.715 -7.566 -10.911 1.00 0.00 N ATOM 84 CA ILE A 6 -7.341 -8.025 -10.793 1.00 0.00 C ATOM 85 C ILE A 6 -6.810 -8.482 -12.142 1.00 0.00 C ATOM 86 O ILE A 6 -5.611 -8.407 -12.404 1.00 0.00 O ATOM 87 CB ILE A 6 -7.243 -9.177 -9.769 1.00 0.00 C ATOM 88 CG1 ILE A 6 -8.475 -10.102 -9.833 1.00 0.00 C ATOM 89 CG2 ILE A 6 -7.169 -8.604 -8.353 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.222 -11.274 -10.772 1.00 0.00 C ATOM 0 H ILE A 6 -9.318 -7.835 -10.134 1.00 0.00 H new ATOM 0 HA ILE A 6 -6.733 -7.190 -10.444 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.348 -9.749 -10.012 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.709 -10.473 -8.835 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.342 -9.537 -10.174 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.100 -9.420 -7.633 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.289 -7.966 -8.264 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.065 -8.017 -8.151 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.104 -11.913 -10.802 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.012 -10.899 -11.774 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.369 -11.850 -10.414 1.00 0.00 H new ATOM 102 N ALA A 7 -7.711 -8.941 -13.000 1.00 0.00 N ATOM 103 CA ALA A 7 -7.324 -9.407 -14.327 1.00 0.00 C ATOM 104 C ALA A 7 -6.501 -10.693 -14.233 1.00 0.00 C ATOM 105 O ALA A 7 -6.863 -11.714 -14.815 1.00 0.00 O ATOM 106 CB ALA A 7 -6.508 -8.328 -15.047 1.00 0.00 C ATOM 0 H ALA A 7 -8.710 -9.001 -12.804 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.233 -9.613 -14.893 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.224 -8.686 -16.037 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.108 -7.424 -15.147 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.610 -8.106 -14.470 1.00 0.00 H new ATOM 112 N LYS A 8 -5.386 -10.630 -13.506 1.00 0.00 N ATOM 113 CA LYS A 8 -4.507 -11.789 -13.350 1.00 0.00 C ATOM 114 C LYS A 8 -5.312 -13.050 -13.065 1.00 0.00 C ATOM 115 O LYS A 8 -4.808 -14.165 -13.194 1.00 0.00 O ATOM 116 CB LYS A 8 -3.517 -11.556 -12.205 1.00 0.00 C ATOM 117 CG LYS A 8 -2.865 -10.175 -12.362 1.00 0.00 C ATOM 118 CD LYS A 8 -3.151 -9.297 -11.139 1.00 0.00 C ATOM 119 CE LYS A 8 -2.239 -9.710 -9.983 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.997 -11.178 -10.047 1.00 0.00 N ATOM 0 H LYS A 8 -5.071 -9.792 -13.017 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.962 -11.920 -14.285 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.032 -11.619 -11.247 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.752 -12.333 -12.208 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.789 -10.288 -12.490 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.244 -9.689 -13.261 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.988 -8.248 -11.386 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.196 -9.397 -10.844 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.293 -9.171 -10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.698 -9.447 -9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.391 -11.465 -9.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.905 -11.682 -9.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.526 -11.413 -10.944 1.00 0.00 H new ATOM 134 N ASP A 9 -6.562 -12.858 -12.672 1.00 0.00 N ATOM 135 CA ASP A 9 -7.444 -13.978 -12.359 1.00 0.00 C ATOM 136 C ASP A 9 -7.038 -14.625 -11.038 1.00 0.00 C ATOM 137 O ASP A 9 -5.980 -15.249 -10.940 1.00 0.00 O ATOM 138 CB ASP A 9 -7.394 -15.018 -13.479 1.00 0.00 C ATOM 139 CG ASP A 9 -7.190 -14.326 -14.823 1.00 0.00 C ATOM 140 OD1 ASP A 9 -8.162 -13.817 -15.359 1.00 0.00 O ATOM 141 OD2 ASP A 9 -6.066 -14.313 -15.294 1.00 0.00 O ATOM 0 H ASP A 9 -6.991 -11.939 -12.562 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.462 -13.599 -12.268 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.583 -15.723 -13.296 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.319 -15.594 -13.494 1.00 0.00 H new ATOM 146 N TYR A 10 -7.882 -14.467 -10.023 1.00 0.00 N ATOM 147 CA TYR A 10 -7.599 -15.036 -8.710 1.00 0.00 C ATOM 148 C TYR A 10 -6.247 -14.550 -8.198 1.00 0.00 C ATOM 149 O TYR A 10 -5.476 -13.941 -8.940 1.00 0.00 O ATOM 150 CB TYR A 10 -7.595 -16.565 -8.790 1.00 0.00 C ATOM 151 CG TYR A 10 -8.937 -17.045 -9.283 1.00 0.00 C ATOM 152 CD1 TYR A 10 -9.172 -17.168 -10.657 1.00 0.00 C ATOM 153 CD2 TYR A 10 -9.945 -17.369 -8.368 1.00 0.00 C ATOM 154 CE1 TYR A 10 -10.416 -17.614 -11.116 1.00 0.00 C ATOM 155 CE2 TYR A 10 -11.189 -17.816 -8.827 1.00 0.00 C ATOM 156 CZ TYR A 10 -11.425 -17.939 -10.202 1.00 0.00 C ATOM 157 OH TYR A 10 -12.652 -18.378 -10.654 1.00 0.00 O ATOM 0 H TYR A 10 -8.761 -13.954 -10.083 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.377 -14.711 -8.019 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.806 -16.903 -9.462 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.382 -16.991 -7.809 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.393 -16.919 -11.363 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.763 -17.274 -7.308 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.598 -17.708 -12.176 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.967 -18.066 -8.121 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.236 -18.561 -9.889 1.00 0.00 H new ATOM 167 N GLY A 11 -5.968 -14.825 -6.925 1.00 0.00 N ATOM 168 CA GLY A 11 -4.705 -14.414 -6.319 1.00 0.00 C ATOM 169 C GLY A 11 -4.945 -13.510 -5.115 1.00 0.00 C ATOM 170 O GLY A 11 -5.351 -13.977 -4.052 1.00 0.00 O ATOM 0 H GLY A 11 -6.596 -15.328 -6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.142 -15.295 -6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.097 -13.890 -7.057 1.00 0.00 H new ATOM 174 N ARG A 12 -4.689 -12.215 -5.293 1.00 0.00 N ATOM 175 CA ARG A 12 -4.880 -11.248 -4.215 1.00 0.00 C ATOM 176 C ARG A 12 -6.049 -10.321 -4.530 1.00 0.00 C ATOM 177 O ARG A 12 -6.285 -9.975 -5.687 1.00 0.00 O ATOM 178 CB ARG A 12 -3.608 -10.422 -4.021 1.00 0.00 C ATOM 179 CG ARG A 12 -3.074 -9.973 -5.382 1.00 0.00 C ATOM 180 CD ARG A 12 -2.141 -8.777 -5.194 1.00 0.00 C ATOM 181 NE ARG A 12 -2.886 -7.630 -4.689 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.400 -6.397 -4.788 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.086 -5.386 -4.330 1.00 0.00 N ATOM 184 NH2 ARG A 12 -1.237 -6.198 -5.344 1.00 0.00 N ATOM 0 H ARG A 12 -4.351 -11.814 -6.168 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.100 -11.794 -3.297 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.818 -9.553 -3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.854 -11.013 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.540 -10.792 -5.863 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.901 -9.703 -6.038 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.342 -9.036 -4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.668 -8.523 -6.143 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.796 -7.776 -4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.996 -5.542 -3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.713 -4.440 -4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.701 -6.988 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.863 -5.252 -5.420 1.00 0.00 H new ATOM 198 N CYS A 13 -6.782 -9.928 -3.493 1.00 0.00 N ATOM 199 CA CYS A 13 -7.928 -9.045 -3.675 1.00 0.00 C ATOM 200 C CYS A 13 -8.072 -8.097 -2.490 1.00 0.00 C ATOM 201 O CYS A 13 -7.423 -8.274 -1.459 1.00 0.00 O ATOM 202 CB CYS A 13 -9.203 -9.877 -3.816 1.00 0.00 C ATOM 203 SG CYS A 13 -9.170 -11.235 -2.620 1.00 0.00 S ATOM 0 H CYS A 13 -6.605 -10.204 -2.527 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.769 -8.456 -4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.079 -9.251 -3.648 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.283 -10.272 -4.829 1.00 0.00 H new ATOM 208 N LYS A 14 -8.931 -7.095 -2.641 1.00 0.00 N ATOM 209 CA LYS A 14 -9.155 -6.129 -1.573 1.00 0.00 C ATOM 210 C LYS A 14 -10.548 -5.524 -1.685 1.00 0.00 C ATOM 211 O LYS A 14 -10.832 -4.752 -2.602 1.00 0.00 O ATOM 212 CB LYS A 14 -8.104 -5.020 -1.637 1.00 0.00 C ATOM 213 CG LYS A 14 -7.375 -4.919 -0.295 1.00 0.00 C ATOM 214 CD LYS A 14 -8.345 -4.426 0.781 1.00 0.00 C ATOM 215 CE LYS A 14 -8.313 -5.383 1.975 1.00 0.00 C ATOM 216 NZ LYS A 14 -6.915 -5.508 2.474 1.00 0.00 N ATOM 0 H LYS A 14 -9.479 -6.931 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.072 -6.647 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.390 -5.228 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.580 -4.069 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.970 -5.892 -0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.531 -4.235 -0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.070 -3.421 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.355 -4.367 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.962 -5.013 2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.694 -6.361 1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.623 -6.506 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.281 -4.943 1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.864 -5.163 3.454 1.00 0.00 H new ATOM 230 N TRP A 15 -11.413 -5.884 -0.747 1.00 0.00 N ATOM 231 CA TRP A 15 -12.779 -5.376 -0.748 1.00 0.00 C ATOM 232 C TRP A 15 -12.794 -3.854 -0.818 1.00 0.00 C ATOM 233 O TRP A 15 -13.610 -3.260 -1.521 1.00 0.00 O ATOM 234 CB TRP A 15 -13.520 -5.831 0.507 1.00 0.00 C ATOM 235 CG TRP A 15 -12.569 -6.529 1.415 1.00 0.00 C ATOM 236 CD1 TRP A 15 -12.138 -7.797 1.252 1.00 0.00 C ATOM 237 CD2 TRP A 15 -11.921 -6.024 2.616 1.00 0.00 C ATOM 238 NE1 TRP A 15 -11.266 -8.106 2.274 1.00 0.00 N ATOM 239 CE2 TRP A 15 -11.099 -7.045 3.145 1.00 0.00 C ATOM 240 CE3 TRP A 15 -11.968 -4.792 3.292 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -10.346 -6.850 4.304 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -11.213 -4.592 4.459 1.00 0.00 C ATOM 243 CH2 TRP A 15 -10.404 -5.620 4.964 1.00 0.00 C ATOM 0 H TRP A 15 -11.196 -6.521 0.019 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.281 -5.776 -1.629 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -13.961 -4.973 1.014 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.339 -6.498 0.238 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.429 -8.461 0.452 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -10.800 -9.008 2.375 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -12.589 -3.994 2.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.723 -7.644 4.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -11.256 -3.642 4.970 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -9.826 -5.461 5.862 1.00 0.00 H new ATOM 254 N GLY A 16 -11.884 -3.233 -0.079 1.00 0.00 N ATOM 255 CA GLY A 16 -11.794 -1.778 -0.053 1.00 0.00 C ATOM 256 C GLY A 16 -10.635 -1.290 -0.910 1.00 0.00 C ATOM 257 O GLY A 16 -10.069 -0.226 -0.659 1.00 0.00 O ATOM 0 H GLY A 16 -11.200 -3.711 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.727 -1.345 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.662 -1.436 0.974 1.00 0.00 H new ATOM 261 N GLY A 17 -10.284 -2.074 -1.921 1.00 0.00 N ATOM 262 CA GLY A 17 -9.187 -1.704 -2.805 1.00 0.00 C ATOM 263 C GLY A 17 -9.150 -2.597 -4.039 1.00 0.00 C ATOM 264 O GLY A 17 -10.142 -2.718 -4.755 1.00 0.00 O ATOM 0 H GLY A 17 -10.737 -2.960 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.297 -0.663 -3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.242 -1.781 -2.268 1.00 0.00 H new ATOM 268 N THR A 18 -7.996 -3.206 -4.291 1.00 0.00 N ATOM 269 CA THR A 18 -7.842 -4.070 -5.452 1.00 0.00 C ATOM 270 C THR A 18 -9.099 -4.933 -5.663 1.00 0.00 C ATOM 271 O THR A 18 -9.359 -5.841 -4.871 1.00 0.00 O ATOM 272 CB THR A 18 -6.623 -4.978 -5.280 1.00 0.00 C ATOM 273 OG1 THR A 18 -5.858 -4.550 -4.159 1.00 0.00 O ATOM 274 CG2 THR A 18 -5.771 -4.902 -6.548 1.00 0.00 C ATOM 0 H THR A 18 -7.161 -3.118 -3.712 1.00 0.00 H new ATOM 0 HA THR A 18 -7.700 -3.436 -6.327 1.00 0.00 H new ATOM 0 HB THR A 18 -6.947 -6.005 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.189 -3.896 -4.450 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.898 -5.545 -6.439 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.361 -5.233 -7.403 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.446 -3.874 -6.707 1.00 0.00 H new ATOM 282 N PRO A 19 -9.890 -4.677 -6.692 1.00 0.00 N ATOM 283 CA PRO A 19 -11.130 -5.468 -6.952 1.00 0.00 C ATOM 284 C PRO A 19 -10.822 -6.839 -7.550 1.00 0.00 C ATOM 285 O PRO A 19 -9.805 -7.019 -8.217 1.00 0.00 O ATOM 286 CB PRO A 19 -11.924 -4.606 -7.932 1.00 0.00 C ATOM 287 CG PRO A 19 -10.914 -3.765 -8.642 1.00 0.00 C ATOM 288 CD PRO A 19 -9.702 -3.627 -7.717 1.00 0.00 C ATOM 0 HA PRO A 19 -11.678 -5.678 -6.033 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.481 -5.225 -8.635 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.651 -3.986 -7.408 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -10.626 -4.227 -9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -11.329 -2.786 -8.880 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.769 -3.769 -8.263 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -9.659 -2.636 -7.265 1.00 0.00 H new ATOM 296 N CYS A 20 -11.707 -7.802 -7.304 1.00 0.00 N ATOM 297 CA CYS A 20 -11.517 -9.155 -7.819 1.00 0.00 C ATOM 298 C CYS A 20 -12.584 -9.506 -8.847 1.00 0.00 C ATOM 299 O CYS A 20 -13.762 -9.206 -8.658 1.00 0.00 O ATOM 300 CB CYS A 20 -11.570 -10.161 -6.671 1.00 0.00 C ATOM 301 SG CYS A 20 -10.354 -11.468 -6.963 1.00 0.00 S ATOM 0 H CYS A 20 -12.557 -7.672 -6.755 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.541 -9.197 -8.303 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.363 -9.661 -5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.569 -10.589 -6.594 1.00 0.00 H new ATOM 306 N CYS A 21 -12.165 -10.149 -9.934 1.00 0.00 N ATOM 307 CA CYS A 21 -13.110 -10.540 -10.980 1.00 0.00 C ATOM 308 C CYS A 21 -13.566 -11.983 -10.776 1.00 0.00 C ATOM 309 O CYS A 21 -14.655 -12.233 -10.261 1.00 0.00 O ATOM 310 CB CYS A 21 -12.469 -10.400 -12.362 1.00 0.00 C ATOM 311 SG CYS A 21 -13.054 -8.882 -13.168 1.00 0.00 S ATOM 0 H CYS A 21 -11.195 -10.407 -10.114 1.00 0.00 H new ATOM 0 HA CYS A 21 -13.974 -9.879 -10.918 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.383 -10.376 -12.267 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.716 -11.266 -12.976 1.00 0.00 H new ATOM 316 N ARG A 22 -12.726 -12.929 -11.184 1.00 0.00 N ATOM 317 CA ARG A 22 -13.055 -14.342 -11.041 1.00 0.00 C ATOM 318 C ARG A 22 -12.743 -14.824 -9.628 1.00 0.00 C ATOM 319 O ARG A 22 -11.578 -14.949 -9.249 1.00 0.00 O ATOM 320 CB ARG A 22 -12.259 -15.169 -12.053 1.00 0.00 C ATOM 321 CG ARG A 22 -12.438 -14.575 -13.452 1.00 0.00 C ATOM 322 CD ARG A 22 -11.808 -15.508 -14.487 1.00 0.00 C ATOM 323 NE ARG A 22 -11.913 -14.928 -15.820 1.00 0.00 N ATOM 324 CZ ARG A 22 -13.087 -14.821 -16.433 1.00 0.00 C ATOM 325 NH1 ARG A 22 -13.156 -14.298 -17.627 1.00 0.00 N ATOM 326 NH2 ARG A 22 -14.172 -15.240 -15.841 1.00 0.00 N ATOM 0 H ARG A 22 -11.819 -12.745 -11.613 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.121 -14.469 -11.228 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.203 -15.177 -11.782 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.599 -16.205 -12.040 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.498 -14.438 -13.668 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.972 -13.591 -13.503 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.761 -15.682 -14.240 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.306 -16.477 -14.464 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.070 -14.598 -16.291 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.308 -13.971 -18.090 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.058 -14.216 -18.097 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.118 -15.649 -14.908 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.074 -15.158 -16.311 1.00 0.00 H new ATOM 340 N GLY A 23 -13.788 -15.091 -8.853 1.00 0.00 N ATOM 341 CA GLY A 23 -13.609 -15.556 -7.482 1.00 0.00 C ATOM 342 C GLY A 23 -13.877 -14.430 -6.490 1.00 0.00 C ATOM 343 O GLY A 23 -12.978 -13.662 -6.151 1.00 0.00 O ATOM 0 H GLY A 23 -14.760 -14.995 -9.147 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.284 -16.389 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.594 -15.930 -7.349 1.00 0.00 H new ATOM 347 N ARG A 24 -15.120 -14.338 -6.033 1.00 0.00 N ATOM 348 CA ARG A 24 -15.500 -13.301 -5.084 1.00 0.00 C ATOM 349 C ARG A 24 -15.292 -13.781 -3.651 1.00 0.00 C ATOM 350 O ARG A 24 -15.790 -13.171 -2.704 1.00 0.00 O ATOM 351 CB ARG A 24 -16.967 -12.913 -5.293 1.00 0.00 C ATOM 352 CG ARG A 24 -17.692 -14.029 -6.051 1.00 0.00 C ATOM 353 CD ARG A 24 -19.183 -13.698 -6.142 1.00 0.00 C ATOM 354 NE ARG A 24 -19.370 -12.270 -6.368 1.00 0.00 N ATOM 355 CZ ARG A 24 -19.082 -11.717 -7.542 1.00 0.00 C ATOM 356 NH1 ARG A 24 -19.259 -10.436 -7.720 1.00 0.00 N ATOM 357 NH2 ARG A 24 -18.622 -12.453 -8.516 1.00 0.00 N ATOM 0 H ARG A 24 -15.878 -14.965 -6.303 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.868 -12.429 -5.254 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -17.449 -12.741 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.030 -11.979 -5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.271 -14.137 -7.051 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -17.550 -14.982 -5.540 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -19.640 -14.265 -6.953 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -19.686 -13.997 -5.222 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.728 -11.685 -5.613 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.618 -9.860 -6.959 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.038 -10.011 -8.621 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.483 -13.454 -8.377 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.401 -12.028 -9.416 1.00 0.00 H new ATOM 371 N GLY A 25 -14.551 -14.874 -3.497 1.00 0.00 N ATOM 372 CA GLY A 25 -14.285 -15.422 -2.172 1.00 0.00 C ATOM 373 C GLY A 25 -13.036 -14.793 -1.565 1.00 0.00 C ATOM 374 O GLY A 25 -12.094 -15.493 -1.201 1.00 0.00 O ATOM 0 H GLY A 25 -14.128 -15.394 -4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.141 -15.242 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.157 -16.502 -2.240 1.00 0.00 H new ATOM 378 N CYS A 26 -13.035 -13.470 -1.458 1.00 0.00 N ATOM 379 CA CYS A 26 -11.892 -12.762 -0.893 1.00 0.00 C ATOM 380 C CYS A 26 -11.922 -12.821 0.629 1.00 0.00 C ATOM 381 O CYS A 26 -12.806 -12.244 1.264 1.00 0.00 O ATOM 382 CB CYS A 26 -11.908 -11.298 -1.345 1.00 0.00 C ATOM 383 SG CYS A 26 -10.277 -10.563 -1.070 1.00 0.00 S ATOM 0 H CYS A 26 -13.805 -12.870 -1.752 1.00 0.00 H new ATOM 0 HA CYS A 26 -10.981 -13.245 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.174 -11.235 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.666 -10.744 -0.792 1.00 0.00 H new ATOM 388 N ILE A 27 -10.946 -13.515 1.205 1.00 0.00 N ATOM 389 CA ILE A 27 -10.857 -13.641 2.655 1.00 0.00 C ATOM 390 C ILE A 27 -9.482 -13.204 3.140 1.00 0.00 C ATOM 391 O ILE A 27 -8.487 -13.361 2.434 1.00 0.00 O ATOM 392 CB ILE A 27 -11.113 -15.087 3.074 1.00 0.00 C ATOM 393 CG1 ILE A 27 -11.139 -15.196 4.603 1.00 0.00 C ATOM 394 CG2 ILE A 27 -9.997 -15.972 2.532 1.00 0.00 C ATOM 395 CD1 ILE A 27 -12.242 -16.169 5.022 1.00 0.00 C ATOM 0 H ILE A 27 -10.208 -13.997 0.692 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.613 -12.998 3.105 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.075 -15.408 2.674 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.173 -15.543 4.971 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.315 -14.216 5.046 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -10.176 -17.006 2.829 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.976 -15.905 1.444 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.040 -15.639 2.935 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.263 -16.249 6.109 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -13.205 -15.803 4.666 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -12.045 -17.150 4.590 1.00 0.00 H new ATOM 407 N CYS A 28 -9.442 -12.654 4.347 1.00 0.00 N ATOM 408 CA CYS A 28 -8.188 -12.188 4.930 1.00 0.00 C ATOM 409 C CYS A 28 -7.973 -12.808 6.306 1.00 0.00 C ATOM 410 O CYS A 28 -8.846 -13.499 6.831 1.00 0.00 O ATOM 411 CB CYS A 28 -8.205 -10.663 5.055 1.00 0.00 C ATOM 412 SG CYS A 28 -8.903 -9.937 3.552 1.00 0.00 S ATOM 0 H CYS A 28 -10.260 -12.519 4.941 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.371 -12.491 4.275 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.795 -10.366 5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.193 -10.290 5.215 1.00 0.00 H new ATOM 417 N SER A 29 -6.805 -12.552 6.885 1.00 0.00 N ATOM 418 CA SER A 29 -6.480 -13.088 8.204 1.00 0.00 C ATOM 419 C SER A 29 -7.131 -12.245 9.299 1.00 0.00 C ATOM 420 O SER A 29 -7.658 -11.166 9.030 1.00 0.00 O ATOM 421 CB SER A 29 -4.965 -13.099 8.404 1.00 0.00 C ATOM 422 OG SER A 29 -4.465 -14.404 8.144 1.00 0.00 O ATOM 0 H SER A 29 -6.071 -11.981 6.466 1.00 0.00 H new ATOM 0 HA SER A 29 -6.863 -14.107 8.266 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.494 -12.377 7.737 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.719 -12.799 9.423 1.00 0.00 H new ATOM 0 HG SER A 29 -3.493 -14.413 8.270 1.00 0.00 H new ATOM 428 N ILE A 30 -7.095 -12.747 10.530 1.00 0.00 N ATOM 429 CA ILE A 30 -7.686 -12.032 11.653 1.00 0.00 C ATOM 430 C ILE A 30 -7.165 -10.599 11.722 1.00 0.00 C ATOM 431 O ILE A 30 -7.844 -9.703 12.224 1.00 0.00 O ATOM 432 CB ILE A 30 -7.367 -12.761 12.954 1.00 0.00 C ATOM 433 CG1 ILE A 30 -8.217 -12.182 14.086 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.891 -12.588 13.290 1.00 0.00 C ATOM 435 CD1 ILE A 30 -9.295 -13.193 14.477 1.00 0.00 C ATOM 0 H ILE A 30 -6.666 -13.640 10.773 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.766 -11.998 11.509 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.590 -13.821 12.836 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.589 -11.952 14.947 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.678 -11.247 13.768 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.666 -13.110 14.220 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.284 -13.002 12.485 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.666 -11.528 13.405 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -9.903 -12.783 15.284 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.929 -13.401 13.615 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.823 -14.117 14.811 1.00 0.00 H new ATOM 447 N MET A 31 -5.955 -10.389 11.216 1.00 0.00 N ATOM 448 CA MET A 31 -5.352 -9.062 11.226 1.00 0.00 C ATOM 449 C MET A 31 -5.799 -8.259 10.010 1.00 0.00 C ATOM 450 O MET A 31 -5.813 -7.028 10.036 1.00 0.00 O ATOM 451 CB MET A 31 -3.827 -9.185 11.228 1.00 0.00 C ATOM 452 CG MET A 31 -3.410 -10.321 12.162 1.00 0.00 C ATOM 453 SD MET A 31 -1.791 -9.944 12.880 1.00 0.00 S ATOM 454 CE MET A 31 -2.358 -9.639 14.572 1.00 0.00 C ATOM 0 H MET A 31 -5.375 -11.116 10.796 1.00 0.00 H new ATOM 0 HA MET A 31 -5.677 -8.542 12.127 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.466 -9.379 10.218 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.376 -8.248 11.554 1.00 0.00 H new ATOM 0 HG2 MET A 31 -4.150 -10.447 12.952 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.367 -11.261 11.612 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.505 -9.384 15.201 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.070 -8.814 14.574 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.841 -10.535 14.961 1.00 0.00 H new ATOM 464 N GLY A 32 -6.163 -8.964 8.946 1.00 0.00 N ATOM 465 CA GLY A 32 -6.608 -8.307 7.723 1.00 0.00 C ATOM 466 C GLY A 32 -5.418 -7.835 6.894 1.00 0.00 C ATOM 467 O GLY A 32 -5.211 -6.634 6.717 1.00 0.00 O ATOM 0 H GLY A 32 -6.159 -9.983 8.904 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.215 -8.996 7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.242 -7.457 7.973 1.00 0.00 H new ATOM 471 N THR A 33 -4.639 -8.786 6.388 1.00 0.00 N ATOM 472 CA THR A 33 -3.471 -8.453 5.579 1.00 0.00 C ATOM 473 C THR A 33 -3.267 -9.491 4.481 1.00 0.00 C ATOM 474 O THR A 33 -2.824 -9.166 3.380 1.00 0.00 O ATOM 475 CB THR A 33 -2.225 -8.388 6.463 1.00 0.00 C ATOM 476 OG1 THR A 33 -1.110 -7.986 5.678 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.953 -9.765 7.070 1.00 0.00 C ATOM 0 H THR A 33 -4.793 -9.785 6.522 1.00 0.00 H new ATOM 0 HA THR A 33 -3.637 -7.480 5.116 1.00 0.00 H new ATOM 0 HB THR A 33 -2.386 -7.667 7.264 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.311 -7.942 6.243 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.065 -9.716 7.700 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.808 -10.072 7.672 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.792 -10.489 6.271 1.00 0.00 H new ATOM 485 N ASN A 34 -3.595 -10.742 4.787 1.00 0.00 N ATOM 486 CA ASN A 34 -3.446 -11.820 3.815 1.00 0.00 C ATOM 487 C ASN A 34 -4.728 -11.986 3.008 1.00 0.00 C ATOM 488 O ASN A 34 -5.289 -13.080 2.935 1.00 0.00 O ATOM 489 CB ASN A 34 -3.119 -13.130 4.534 1.00 0.00 C ATOM 490 CG ASN A 34 -2.681 -14.183 3.524 1.00 0.00 C ATOM 491 OD1 ASN A 34 -2.371 -15.315 3.899 1.00 0.00 O ATOM 492 ND2 ASN A 34 -2.639 -13.879 2.255 1.00 0.00 N ATOM 0 H ASN A 34 -3.963 -11.033 5.693 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.631 -11.567 3.137 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.328 -12.965 5.266 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.993 -13.481 5.082 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.349 -14.579 1.572 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.896 -12.941 1.946 1.00 0.00 H new ATOM 499 N CYS A 35 -5.190 -10.894 2.411 1.00 0.00 N ATOM 500 CA CYS A 35 -6.412 -10.932 1.618 1.00 0.00 C ATOM 501 C CYS A 35 -6.184 -11.670 0.302 1.00 0.00 C ATOM 502 O CYS A 35 -5.677 -11.097 -0.663 1.00 0.00 O ATOM 503 CB CYS A 35 -6.895 -9.509 1.327 1.00 0.00 C ATOM 504 SG CYS A 35 -7.439 -8.726 2.865 1.00 0.00 S ATOM 0 H CYS A 35 -4.742 -9.979 2.460 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.171 -11.465 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.092 -8.927 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.715 -9.532 0.609 1.00 0.00 H new ATOM 509 N GLU A 36 -6.566 -12.944 0.273 1.00 0.00 N ATOM 510 CA GLU A 36 -6.400 -13.755 -0.928 1.00 0.00 C ATOM 511 C GLU A 36 -7.738 -13.967 -1.628 1.00 0.00 C ATOM 512 O GLU A 36 -8.763 -14.175 -0.980 1.00 0.00 O ATOM 513 CB GLU A 36 -5.799 -15.112 -0.561 1.00 0.00 C ATOM 514 CG GLU A 36 -4.274 -14.996 -0.510 1.00 0.00 C ATOM 515 CD GLU A 36 -3.671 -16.261 0.090 1.00 0.00 C ATOM 516 OE1 GLU A 36 -3.559 -17.239 -0.631 1.00 0.00 O ATOM 517 OE2 GLU A 36 -3.329 -16.235 1.261 1.00 0.00 O ATOM 0 H GLU A 36 -6.989 -13.434 1.061 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.729 -13.227 -1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.182 -15.442 0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.093 -15.863 -1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.880 -14.837 -1.514 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.987 -14.129 0.086 1.00 0.00 H new ATOM 524 N CYS A 37 -7.717 -13.921 -2.957 1.00 0.00 N ATOM 525 CA CYS A 37 -8.931 -14.120 -3.739 1.00 0.00 C ATOM 526 C CYS A 37 -9.074 -15.584 -4.131 1.00 0.00 C ATOM 527 O CYS A 37 -8.294 -16.094 -4.939 1.00 0.00 O ATOM 528 CB CYS A 37 -8.898 -13.262 -5.003 1.00 0.00 C ATOM 529 SG CYS A 37 -10.576 -12.698 -5.378 1.00 0.00 S ATOM 0 H CYS A 37 -6.878 -13.749 -3.511 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.782 -13.825 -3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.237 -12.407 -4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.499 -13.838 -5.838 1.00 0.00 H new ATOM 534 N LYS A 38 -10.069 -16.254 -3.553 1.00 0.00 N ATOM 535 CA LYS A 38 -10.300 -17.663 -3.847 1.00 0.00 C ATOM 536 C LYS A 38 -11.735 -17.890 -4.332 1.00 0.00 C ATOM 537 O LYS A 38 -12.626 -17.082 -4.058 1.00 0.00 O ATOM 538 CB LYS A 38 -10.047 -18.502 -2.591 1.00 0.00 C ATOM 539 CG LYS A 38 -9.485 -17.615 -1.479 1.00 0.00 C ATOM 540 CD LYS A 38 -9.116 -18.484 -0.274 1.00 0.00 C ATOM 541 CE LYS A 38 -10.371 -19.162 0.287 1.00 0.00 C ATOM 542 NZ LYS A 38 -10.542 -20.500 -0.348 1.00 0.00 N ATOM 0 H LYS A 38 -10.722 -15.846 -2.884 1.00 0.00 H new ATOM 0 HA LYS A 38 -9.613 -17.966 -4.637 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.975 -18.969 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.347 -19.307 -2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.607 -17.077 -1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.221 -16.866 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.386 -19.238 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.648 -17.872 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.286 -19.270 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.247 -18.543 0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.461 -20.539 -0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.779 -20.657 -1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.505 -21.239 0.383 1.00 0.00 H new ATOM 556 N PRO A 39 -11.974 -18.971 -5.039 1.00 0.00 N ATOM 557 CA PRO A 39 -13.332 -19.308 -5.564 1.00 0.00 C ATOM 558 C PRO A 39 -14.296 -19.708 -4.448 1.00 0.00 C ATOM 559 O PRO A 39 -14.028 -19.471 -3.270 1.00 0.00 O ATOM 560 CB PRO A 39 -13.079 -20.483 -6.513 1.00 0.00 C ATOM 561 CG PRO A 39 -11.812 -21.111 -6.037 1.00 0.00 C ATOM 562 CD PRO A 39 -10.979 -19.991 -5.418 1.00 0.00 C ATOM 0 HA PRO A 39 -13.802 -18.455 -6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.904 -21.194 -6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -12.985 -20.142 -7.544 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -12.017 -21.892 -5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.278 -21.581 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -10.419 -20.343 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -10.253 -19.595 -6.128 1.00 0.00 H new ATOM 570 N ARG A 40 -15.417 -20.314 -4.827 1.00 0.00 N ATOM 571 CA ARG A 40 -16.412 -20.741 -3.853 1.00 0.00 C ATOM 572 C ARG A 40 -16.191 -22.201 -3.466 1.00 0.00 C ATOM 573 O ARG A 40 -15.080 -22.719 -3.570 1.00 0.00 O ATOM 574 CB ARG A 40 -17.818 -20.573 -4.434 1.00 0.00 C ATOM 575 CG ARG A 40 -18.017 -21.564 -5.583 1.00 0.00 C ATOM 576 CD ARG A 40 -18.946 -20.949 -6.631 1.00 0.00 C ATOM 577 NE ARG A 40 -18.297 -19.813 -7.277 1.00 0.00 N ATOM 578 CZ ARG A 40 -18.660 -19.415 -8.492 1.00 0.00 C ATOM 579 NH1 ARG A 40 -18.064 -18.397 -9.050 1.00 0.00 N ATOM 580 NH2 ARG A 40 -19.611 -20.042 -9.128 1.00 0.00 N ATOM 0 H ARG A 40 -15.657 -20.519 -5.797 1.00 0.00 H new ATOM 0 HA ARG A 40 -16.310 -20.121 -2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -18.566 -20.743 -3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -17.956 -19.553 -4.792 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -17.056 -21.812 -6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -18.442 -22.494 -5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -19.211 -21.698 -7.377 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -19.875 -20.627 -6.160 1.00 0.00 H new ATOM 0 HE ARG A 40 -17.552 -19.316 -6.788 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -17.320 -17.907 -8.554 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -18.342 -18.091 -9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -20.077 -20.838 -8.693 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -19.889 -19.736 -10.060 1.00 0.00 H new ATOM 594 N LEU A 41 -17.258 -22.858 -3.018 1.00 0.00 N ATOM 595 CA LEU A 41 -17.169 -24.258 -2.616 1.00 0.00 C ATOM 596 C LEU A 41 -17.504 -25.176 -3.788 1.00 0.00 C ATOM 597 O LEU A 41 -18.405 -26.010 -3.700 1.00 0.00 O ATOM 598 CB LEU A 41 -18.131 -24.530 -1.458 1.00 0.00 C ATOM 599 CG LEU A 41 -17.504 -24.046 -0.148 1.00 0.00 C ATOM 600 CD1 LEU A 41 -17.205 -22.549 -0.246 1.00 0.00 C ATOM 601 CD2 LEU A 41 -18.478 -24.296 1.006 1.00 0.00 C ATOM 0 H LEU A 41 -18.187 -22.447 -2.925 1.00 0.00 H new ATOM 0 HA LEU A 41 -16.147 -24.460 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -19.078 -24.019 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -18.350 -25.596 -1.396 1.00 0.00 H new ATOM 0 HG LEU A 41 -16.577 -24.590 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -16.759 -22.205 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -16.512 -22.369 -1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -18.131 -22.004 -0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -18.032 -23.952 1.939 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -19.405 -23.752 0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -18.691 -25.363 1.078 1.00 0.00 H new ATOM 613 N ILE A 42 -16.772 -25.019 -4.886 1.00 0.00 N ATOM 614 CA ILE A 42 -17.001 -25.840 -6.069 1.00 0.00 C ATOM 615 C ILE A 42 -16.297 -27.187 -5.932 1.00 0.00 C ATOM 616 O ILE A 42 -16.727 -28.185 -6.510 1.00 0.00 O ATOM 617 CB ILE A 42 -16.484 -25.116 -7.314 1.00 0.00 C ATOM 618 CG1 ILE A 42 -17.220 -25.643 -8.548 1.00 0.00 C ATOM 619 CG2 ILE A 42 -14.982 -25.366 -7.470 1.00 0.00 C ATOM 620 CD1 ILE A 42 -18.496 -24.830 -8.767 1.00 0.00 C ATOM 0 H ILE A 42 -16.020 -24.336 -4.981 1.00 0.00 H new ATOM 0 HA ILE A 42 -18.073 -26.012 -6.167 1.00 0.00 H new ATOM 0 HB ILE A 42 -16.661 -24.045 -7.211 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -16.577 -25.574 -9.425 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -17.466 -26.697 -8.416 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -14.617 -24.849 -8.358 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -14.458 -24.992 -6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -14.800 -26.436 -7.573 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -19.020 -25.205 -9.646 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -19.141 -24.922 -7.893 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -18.238 -23.782 -8.918 1.00 0.00 H new ATOM 632 N MET A 43 -15.213 -27.208 -5.164 1.00 0.00 N ATOM 633 CA MET A 43 -14.456 -28.438 -4.962 1.00 0.00 C ATOM 634 C MET A 43 -13.660 -28.371 -3.662 1.00 0.00 C ATOM 635 O MET A 43 -13.041 -29.352 -3.250 1.00 0.00 O ATOM 636 CB MET A 43 -13.501 -28.661 -6.136 1.00 0.00 C ATOM 637 CG MET A 43 -12.243 -27.814 -5.939 1.00 0.00 C ATOM 638 SD MET A 43 -11.466 -27.504 -7.544 1.00 0.00 S ATOM 639 CE MET A 43 -10.309 -26.225 -6.994 1.00 0.00 C ATOM 0 H MET A 43 -14.841 -26.394 -4.675 1.00 0.00 H new ATOM 0 HA MET A 43 -15.159 -29.269 -4.902 1.00 0.00 H new ATOM 0 HB2 MET A 43 -13.235 -29.716 -6.207 1.00 0.00 H new ATOM 0 HB3 MET A 43 -13.990 -28.392 -7.072 1.00 0.00 H new ATOM 0 HG2 MET A 43 -12.499 -26.870 -5.459 1.00 0.00 H new ATOM 0 HG3 MET A 43 -11.545 -28.329 -5.279 1.00 0.00 H new ATOM 0 HE1 MET A 43 -9.715 -25.883 -7.842 1.00 0.00 H new ATOM 0 HE2 MET A 43 -10.866 -25.385 -6.578 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.648 -26.636 -6.231 1.00 0.00 H new ATOM 649 N GLU A 44 -13.680 -27.207 -3.021 1.00 0.00 N ATOM 650 CA GLU A 44 -12.956 -27.023 -1.768 1.00 0.00 C ATOM 651 C GLU A 44 -13.518 -27.938 -0.686 1.00 0.00 C ATOM 652 O GLU A 44 -14.189 -27.481 0.239 1.00 0.00 O ATOM 653 CB GLU A 44 -13.061 -25.566 -1.314 1.00 0.00 C ATOM 654 CG GLU A 44 -12.520 -24.649 -2.411 1.00 0.00 C ATOM 655 CD GLU A 44 -11.663 -23.548 -1.795 1.00 0.00 C ATOM 656 OE1 GLU A 44 -10.523 -23.828 -1.461 1.00 0.00 O ATOM 657 OE2 GLU A 44 -12.159 -22.441 -1.665 1.00 0.00 O ATOM 0 H GLU A 44 -14.186 -26.383 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.909 -27.277 -1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -14.099 -25.316 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.497 -25.420 -0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.929 -25.227 -3.121 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.347 -24.209 -2.969 1.00 0.00 H new ATOM 664 N GLY A 45 -13.239 -29.232 -0.808 1.00 0.00 N ATOM 665 CA GLY A 45 -13.722 -30.201 0.167 1.00 0.00 C ATOM 666 C GLY A 45 -14.205 -31.473 -0.521 1.00 0.00 C ATOM 667 O GLY A 45 -13.792 -32.576 -0.163 1.00 0.00 O ATOM 0 H GLY A 45 -12.685 -29.631 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -12.925 -30.443 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -14.536 -29.765 0.746 1.00 0.00 H new ATOM 671 N LEU A 46 -15.085 -31.309 -1.506 1.00 0.00 N ATOM 672 CA LEU A 46 -15.628 -32.450 -2.240 1.00 0.00 C ATOM 673 C LEU A 46 -15.354 -32.305 -3.733 1.00 0.00 C ATOM 674 O LEU A 46 -15.971 -31.485 -4.411 1.00 0.00 O ATOM 675 CB LEU A 46 -17.136 -32.559 -2.005 1.00 0.00 C ATOM 676 CG LEU A 46 -17.545 -31.643 -0.846 1.00 0.00 C ATOM 677 CD1 LEU A 46 -17.480 -30.177 -1.291 1.00 0.00 C ATOM 678 CD2 LEU A 46 -18.973 -31.980 -0.412 1.00 0.00 C ATOM 0 H LEU A 46 -15.436 -30.402 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.140 -33.354 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -17.676 -32.280 -2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -17.405 -33.591 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 46 -16.861 -31.794 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -17.772 -29.532 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -16.463 -29.935 -1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -18.159 -30.021 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -19.266 -31.330 0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -19.653 -31.831 -1.251 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -19.019 -33.020 -0.088 1.00 0.00 H new ATOM 690 N GLY A 47 -14.422 -33.106 -4.237 1.00 0.00 N ATOM 691 CA GLY A 47 -14.072 -33.057 -5.652 1.00 0.00 C ATOM 692 C GLY A 47 -12.568 -33.208 -5.842 1.00 0.00 C ATOM 693 O GLY A 47 -12.113 -34.042 -6.625 1.00 0.00 O ATOM 0 H GLY A 47 -13.899 -33.792 -3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -14.592 -33.851 -6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -14.404 -32.112 -6.081 1.00 0.00 H new ATOM 697 N LEU A 48 -11.802 -32.395 -5.122 1.00 0.00 N ATOM 698 CA LEU A 48 -10.348 -32.448 -5.218 1.00 0.00 C ATOM 699 C LEU A 48 -9.715 -32.366 -3.833 1.00 0.00 C ATOM 700 O LEU A 48 -8.744 -33.064 -3.544 1.00 0.00 O ATOM 701 CB LEU A 48 -9.839 -31.300 -6.099 1.00 0.00 C ATOM 702 CG LEU A 48 -8.340 -31.078 -5.847 1.00 0.00 C ATOM 703 CD1 LEU A 48 -7.707 -30.455 -7.092 1.00 0.00 C ATOM 704 CD2 LEU A 48 -8.102 -30.151 -4.639 1.00 0.00 C ATOM 0 H LEU A 48 -12.160 -31.697 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.064 -33.398 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.010 -31.532 -7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.393 -30.387 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.885 -32.044 -5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.643 -30.295 -6.918 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.839 -31.125 -7.942 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.187 -29.500 -7.305 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.031 -30.016 -4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.567 -29.183 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.539 -30.598 -3.746 1.00 0.00 H new ATOM 716 N ALA A 49 -10.271 -31.511 -2.983 1.00 0.00 N ATOM 717 CA ALA A 49 -9.754 -31.347 -1.629 1.00 0.00 C ATOM 718 C ALA A 49 -10.271 -32.455 -0.716 1.00 0.00 C ATOM 719 O ALA A 49 -11.354 -32.954 -0.976 1.00 0.00 O ATOM 720 CB ALA A 49 -10.180 -29.986 -1.071 1.00 0.00 C ATOM 0 H ALA A 49 -11.075 -30.924 -3.205 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.666 -31.403 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.791 -29.869 -0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.785 -29.193 -1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -11.268 -29.926 -1.050 1.00 0.00 H new TER 726 ALA A 49