USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 359 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 146:sc= -0.115 (180deg=-1.24) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.92! C(o=-2.8!,f=-1.9!) USER MOD Single : A 30 ASN :FLIP amide:sc= -1.5 F(o=-2.5!,f=-1.5) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -80:sc= -4.77! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 170:sc= -1.17 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.209 K(o=-0.21,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 118 N VAL A 9 -0.037 2.066 -11.570 1.00 0.00 N ATOM 119 CA VAL A 9 -1.191 1.163 -11.812 1.00 0.00 C ATOM 120 C VAL A 9 -0.927 -0.188 -11.146 1.00 0.00 C ATOM 121 O VAL A 9 -0.467 -1.120 -11.775 1.00 0.00 O ATOM 122 CB VAL A 9 -1.363 0.962 -13.318 1.00 0.00 C ATOM 123 CG1 VAL A 9 -2.044 2.190 -13.925 1.00 0.00 C ATOM 124 CG2 VAL A 9 0.012 0.774 -13.966 1.00 0.00 C ATOM 0 HA VAL A 9 -2.096 1.603 -11.394 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.977 0.080 -13.497 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.166 2.045 -14.998 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.022 2.329 -13.464 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.430 3.073 -13.745 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.108 0.631 -15.040 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.624 1.658 -13.784 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.501 -0.100 -13.536 1.00 0.00 H new ATOM 134 N SER A 10 -1.209 -0.301 -9.878 1.00 0.00 N ATOM 135 CA SER A 10 -0.965 -1.593 -9.177 1.00 0.00 C ATOM 136 C SER A 10 0.537 -1.879 -9.155 1.00 0.00 C ATOM 137 O SER A 10 0.965 -3.012 -9.250 1.00 0.00 O ATOM 138 CB SER A 10 -1.690 -2.719 -9.918 1.00 0.00 C ATOM 139 OG SER A 10 -2.295 -3.590 -8.972 1.00 0.00 O ATOM 0 H SER A 10 -1.597 0.443 -9.298 1.00 0.00 H new ATOM 0 HA SER A 10 -1.340 -1.533 -8.155 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.447 -2.304 -10.583 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.987 -3.272 -10.541 1.00 0.00 H new ATOM 0 HG SER A 10 -2.762 -4.312 -9.443 1.00 0.00 H new ATOM 145 N THR A 11 1.342 -0.859 -9.033 1.00 0.00 N ATOM 146 CA THR A 11 2.817 -1.069 -9.006 1.00 0.00 C ATOM 147 C THR A 11 3.389 -0.500 -7.707 1.00 0.00 C ATOM 148 O THR A 11 2.839 0.410 -7.120 1.00 0.00 O ATOM 149 CB THR A 11 3.454 -0.358 -10.201 1.00 0.00 C ATOM 150 OG1 THR A 11 2.994 -0.956 -11.406 1.00 0.00 O ATOM 151 CG2 THR A 11 4.975 -0.480 -10.118 1.00 0.00 C ATOM 0 H THR A 11 1.041 0.112 -8.951 1.00 0.00 H new ATOM 0 HA THR A 11 3.034 -2.136 -9.061 1.00 0.00 H new ATOM 0 HB THR A 11 3.175 0.696 -10.188 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.400 -0.500 -12.173 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.428 0.027 -10.970 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.327 -0.021 -9.194 1.00 0.00 H new ATOM 0 HG23 THR A 11 5.257 -1.533 -10.131 1.00 0.00 H new ATOM 159 N LYS A 12 4.490 -1.032 -7.253 1.00 0.00 N ATOM 160 CA LYS A 12 5.100 -0.527 -5.991 1.00 0.00 C ATOM 161 C LYS A 12 5.466 0.956 -6.151 1.00 0.00 C ATOM 162 O LYS A 12 6.323 1.291 -6.943 1.00 0.00 O ATOM 163 CB LYS A 12 6.371 -1.327 -5.692 1.00 0.00 C ATOM 164 CG LYS A 12 7.261 -1.358 -6.936 1.00 0.00 C ATOM 165 CD LYS A 12 7.861 -2.756 -7.102 1.00 0.00 C ATOM 166 CE LYS A 12 9.359 -2.640 -7.388 1.00 0.00 C ATOM 167 NZ LYS A 12 9.668 -3.290 -8.693 1.00 0.00 N ATOM 0 H LYS A 12 4.994 -1.796 -7.702 1.00 0.00 H new ATOM 0 HA LYS A 12 4.388 -0.640 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.909 -0.876 -4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.112 -2.342 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.679 -1.094 -7.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.056 -0.618 -6.845 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.697 -3.343 -6.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.364 -3.282 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.655 -1.591 -7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.930 -3.114 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.687 -3.211 -8.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.400 -4.294 -8.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.133 -2.819 -9.451 1.00 0.00 H new ATOM 181 N PRO A 13 4.814 1.807 -5.389 1.00 0.00 N ATOM 182 CA PRO A 13 5.071 3.258 -5.432 1.00 0.00 C ATOM 183 C PRO A 13 6.355 3.587 -4.660 1.00 0.00 C ATOM 184 O PRO A 13 7.213 2.746 -4.488 1.00 0.00 O ATOM 185 CB PRO A 13 3.840 3.862 -4.749 1.00 0.00 C ATOM 186 CG PRO A 13 3.238 2.745 -3.866 1.00 0.00 C ATOM 187 CD PRO A 13 3.770 1.410 -4.421 1.00 0.00 C ATOM 0 HA PRO A 13 5.216 3.645 -6.441 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.116 4.727 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.116 4.206 -5.488 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.530 2.875 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.149 2.771 -3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.180 0.785 -3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.979 0.836 -4.903 1.00 0.00 H new ATOM 195 N GLY A 14 6.494 4.802 -4.201 1.00 0.00 N ATOM 196 CA GLY A 14 7.724 5.183 -3.444 1.00 0.00 C ATOM 197 C GLY A 14 8.113 4.058 -2.480 1.00 0.00 C ATOM 198 O GLY A 14 8.811 3.131 -2.842 1.00 0.00 O ATOM 0 H GLY A 14 5.809 5.549 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.542 5.379 -4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.549 6.105 -2.889 1.00 0.00 H new ATOM 202 N SER A 15 7.674 4.132 -1.253 1.00 0.00 N ATOM 203 CA SER A 15 8.026 3.065 -0.273 1.00 0.00 C ATOM 204 C SER A 15 6.771 2.627 0.486 1.00 0.00 C ATOM 205 O SER A 15 6.015 3.442 0.977 1.00 0.00 O ATOM 206 CB SER A 15 9.055 3.604 0.721 1.00 0.00 C ATOM 207 OG SER A 15 10.232 2.808 0.660 1.00 0.00 O ATOM 0 H SER A 15 7.088 4.883 -0.887 1.00 0.00 H new ATOM 0 HA SER A 15 8.444 2.211 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.292 4.642 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.644 3.589 1.731 1.00 0.00 H new ATOM 0 HG SER A 15 10.894 3.153 1.295 1.00 0.00 H new ATOM 213 N CYS A 16 6.542 1.344 0.584 1.00 0.00 N ATOM 214 CA CYS A 16 5.342 0.854 1.307 1.00 0.00 C ATOM 215 C CYS A 16 5.727 0.498 2.752 1.00 0.00 C ATOM 216 O CYS A 16 6.856 0.141 3.022 1.00 0.00 O ATOM 217 CB CYS A 16 4.809 -0.390 0.597 1.00 0.00 C ATOM 218 SG CYS A 16 4.178 0.058 -1.043 1.00 0.00 S ATOM 0 H CYS A 16 7.139 0.616 0.192 1.00 0.00 H new ATOM 0 HA CYS A 16 4.574 1.627 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.602 -1.132 0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.016 -0.846 1.189 1.00 0.00 H new ATOM 223 N PRO A 17 4.766 0.610 3.635 1.00 0.00 N ATOM 224 CA PRO A 17 4.950 0.314 5.069 1.00 0.00 C ATOM 225 C PRO A 17 4.916 -1.200 5.309 1.00 0.00 C ATOM 226 O PRO A 17 5.150 -1.985 4.411 1.00 0.00 O ATOM 227 CB PRO A 17 3.746 0.995 5.727 1.00 0.00 C ATOM 228 CG PRO A 17 2.669 1.134 4.629 1.00 0.00 C ATOM 229 CD PRO A 17 3.403 1.043 3.280 1.00 0.00 C ATOM 0 HA PRO A 17 5.904 0.664 5.463 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.374 0.403 6.563 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.022 1.971 6.126 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.921 0.346 4.717 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.143 2.084 4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.920 0.330 2.612 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.412 2.004 2.767 1.00 0.00 H new ATOM 237 N ILE A 18 4.623 -1.614 6.512 1.00 0.00 N ATOM 238 CA ILE A 18 4.568 -3.074 6.808 1.00 0.00 C ATOM 239 C ILE A 18 3.171 -3.435 7.317 1.00 0.00 C ATOM 240 O ILE A 18 2.567 -2.697 8.070 1.00 0.00 O ATOM 241 CB ILE A 18 5.605 -3.416 7.878 1.00 0.00 C ATOM 242 CG1 ILE A 18 7.009 -3.205 7.310 1.00 0.00 C ATOM 243 CG2 ILE A 18 5.445 -4.876 8.304 1.00 0.00 C ATOM 244 CD1 ILE A 18 7.240 -4.170 6.145 1.00 0.00 C ATOM 0 H ILE A 18 4.419 -1.003 7.303 1.00 0.00 H new ATOM 0 HA ILE A 18 4.783 -3.639 5.901 1.00 0.00 H new ATOM 0 HB ILE A 18 5.458 -2.769 8.743 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.125 -2.175 6.971 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.756 -3.371 8.087 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.186 -5.116 9.067 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.445 -5.029 8.709 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.590 -5.525 7.440 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.241 -4.019 5.741 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.142 -5.197 6.498 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.502 -3.983 5.365 1.00 0.00 H new ATOM 256 N ILE A 19 2.653 -4.563 6.915 1.00 0.00 N ATOM 257 CA ILE A 19 1.293 -4.962 7.384 1.00 0.00 C ATOM 258 C ILE A 19 1.403 -6.223 8.243 1.00 0.00 C ATOM 259 O ILE A 19 2.474 -6.601 8.678 1.00 0.00 O ATOM 260 CB ILE A 19 0.363 -5.249 6.192 1.00 0.00 C ATOM 261 CG1 ILE A 19 1.107 -5.068 4.861 1.00 0.00 C ATOM 262 CG2 ILE A 19 -0.830 -4.294 6.238 1.00 0.00 C ATOM 263 CD1 ILE A 19 1.386 -3.583 4.610 1.00 0.00 C ATOM 0 H ILE A 19 3.109 -5.224 6.285 1.00 0.00 H new ATOM 0 HA ILE A 19 0.875 -4.141 7.966 1.00 0.00 H new ATOM 0 HB ILE A 19 0.020 -6.281 6.261 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.045 -5.624 4.881 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.512 -5.477 4.045 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.490 -4.496 5.394 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.377 -4.440 7.170 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.475 -3.265 6.183 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.914 -3.467 3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.443 -3.038 4.569 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.000 -3.186 5.419 1.00 0.00 H new ATOM 275 N LEU A 20 0.301 -6.875 8.492 1.00 0.00 N ATOM 276 CA LEU A 20 0.330 -8.113 9.320 1.00 0.00 C ATOM 277 C LEU A 20 1.012 -9.235 8.536 1.00 0.00 C ATOM 278 O LEU A 20 1.836 -9.956 9.059 1.00 0.00 O ATOM 279 CB LEU A 20 -1.104 -8.528 9.655 1.00 0.00 C ATOM 280 CG LEU A 20 -1.109 -9.932 10.259 1.00 0.00 C ATOM 281 CD1 LEU A 20 -1.754 -9.889 11.646 1.00 0.00 C ATOM 282 CD2 LEU A 20 -1.912 -10.869 9.354 1.00 0.00 C ATOM 0 H LEU A 20 -0.623 -6.602 8.156 1.00 0.00 H new ATOM 0 HA LEU A 20 0.883 -7.925 10.240 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.543 -7.819 10.357 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.718 -8.507 8.755 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.085 -10.295 10.346 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.758 -10.890 12.077 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.186 -9.219 12.291 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.779 -9.527 11.560 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.918 -11.872 9.782 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.936 -10.505 9.270 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.455 -10.899 8.365 1.00 0.00 H new ATOM 294 N ILE A 21 0.668 -9.382 7.284 1.00 0.00 N ATOM 295 CA ILE A 21 1.279 -10.449 6.446 1.00 0.00 C ATOM 296 C ILE A 21 0.389 -10.671 5.219 1.00 0.00 C ATOM 297 O ILE A 21 0.780 -10.427 4.094 1.00 0.00 O ATOM 298 CB ILE A 21 1.411 -11.744 7.282 1.00 0.00 C ATOM 299 CG1 ILE A 21 2.890 -11.998 7.578 1.00 0.00 C ATOM 300 CG2 ILE A 21 0.842 -12.959 6.532 1.00 0.00 C ATOM 301 CD1 ILE A 21 3.681 -11.946 6.271 1.00 0.00 C ATOM 0 H ILE A 21 -0.018 -8.800 6.803 1.00 0.00 H new ATOM 0 HA ILE A 21 2.275 -10.158 6.113 1.00 0.00 H new ATOM 0 HB ILE A 21 0.846 -11.612 8.205 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.267 -11.250 8.275 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.016 -12.970 8.055 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.951 -13.851 7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.214 -12.793 6.318 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.384 -13.096 5.597 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.736 -12.126 6.477 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.308 -12.711 5.589 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.563 -10.964 5.813 1.00 0.00 H new ATOM 313 N ARG A 22 -0.808 -11.129 5.442 1.00 0.00 N ATOM 314 CA ARG A 22 -1.748 -11.371 4.314 1.00 0.00 C ATOM 315 C ARG A 22 -3.102 -11.793 4.889 1.00 0.00 C ATOM 316 O ARG A 22 -3.442 -12.959 4.903 1.00 0.00 O ATOM 317 CB ARG A 22 -1.199 -12.476 3.410 1.00 0.00 C ATOM 318 CG ARG A 22 -1.944 -12.457 2.073 1.00 0.00 C ATOM 319 CD ARG A 22 -0.976 -12.077 0.951 1.00 0.00 C ATOM 320 NE ARG A 22 -0.796 -13.241 0.039 1.00 0.00 N ATOM 321 CZ ARG A 22 -0.030 -13.136 -1.013 1.00 0.00 C ATOM 322 NH1 ARG A 22 0.234 -11.960 -1.514 1.00 0.00 N ATOM 323 NH2 ARG A 22 0.471 -14.208 -1.563 1.00 0.00 N ATOM 0 H ARG A 22 -1.180 -11.348 6.366 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.863 -10.462 3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.131 -12.330 3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.318 -13.447 3.891 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.380 -13.436 1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.767 -11.744 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.362 -11.222 0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.016 -11.777 1.370 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.272 -14.121 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.158 -11.123 -1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.833 -11.878 -2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.264 -15.127 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.070 -14.127 -2.385 1.00 0.00 H new ATOM 337 N CYS A 23 -3.857 -10.842 5.376 1.00 0.00 N ATOM 338 CA CYS A 23 -5.193 -11.140 5.976 1.00 0.00 C ATOM 339 C CYS A 23 -5.851 -12.331 5.266 1.00 0.00 C ATOM 340 O CYS A 23 -6.211 -12.269 4.108 1.00 0.00 O ATOM 341 CB CYS A 23 -6.049 -9.860 5.908 1.00 0.00 C ATOM 342 SG CYS A 23 -7.484 -10.018 4.804 1.00 0.00 S ATOM 0 H CYS A 23 -3.600 -9.855 5.383 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.089 -11.432 7.021 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.396 -9.608 6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.427 -9.032 5.569 1.00 0.00 H new ATOM 347 N ALA A 24 -6.010 -13.420 5.967 1.00 0.00 N ATOM 348 CA ALA A 24 -6.655 -14.613 5.355 1.00 0.00 C ATOM 349 C ALA A 24 -8.148 -14.530 5.657 1.00 0.00 C ATOM 350 O ALA A 24 -8.714 -15.390 6.302 1.00 0.00 O ATOM 351 CB ALA A 24 -6.072 -15.886 5.970 1.00 0.00 C ATOM 0 H ALA A 24 -5.720 -13.534 6.938 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.481 -14.638 4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.546 -16.758 5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.998 -15.921 5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.255 -15.888 7.045 1.00 0.00 H new ATOM 357 N MET A 25 -8.780 -13.476 5.222 1.00 0.00 N ATOM 358 CA MET A 25 -10.226 -13.303 5.511 1.00 0.00 C ATOM 359 C MET A 25 -11.011 -13.164 4.202 1.00 0.00 C ATOM 360 O MET A 25 -11.036 -12.115 3.591 1.00 0.00 O ATOM 361 CB MET A 25 -10.395 -12.042 6.358 1.00 0.00 C ATOM 362 CG MET A 25 -10.037 -12.357 7.813 1.00 0.00 C ATOM 363 SD MET A 25 -8.758 -11.210 8.384 1.00 0.00 S ATOM 364 CE MET A 25 -9.682 -9.681 8.102 1.00 0.00 C ATOM 0 H MET A 25 -8.354 -12.726 4.677 1.00 0.00 H new ATOM 0 HA MET A 25 -10.608 -14.171 6.048 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.754 -11.246 5.978 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.422 -11.682 6.294 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.923 -12.273 8.443 1.00 0.00 H new ATOM 0 HG3 MET A 25 -9.683 -13.384 7.897 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.418 -8.950 8.866 1.00 0.00 H new ATOM 0 HE2 MET A 25 -9.435 -9.283 7.118 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.751 -9.888 8.152 1.00 0.00 H new ATOM 374 N LEU A 26 -11.655 -14.220 3.780 1.00 0.00 N ATOM 375 CA LEU A 26 -12.453 -14.177 2.517 1.00 0.00 C ATOM 376 C LEU A 26 -11.740 -13.335 1.459 1.00 0.00 C ATOM 377 O LEU A 26 -10.528 -13.263 1.420 1.00 0.00 O ATOM 378 CB LEU A 26 -13.837 -13.586 2.805 1.00 0.00 C ATOM 379 CG LEU A 26 -13.708 -12.102 3.156 1.00 0.00 C ATOM 380 CD1 LEU A 26 -14.971 -11.362 2.713 1.00 0.00 C ATOM 381 CD2 LEU A 26 -13.535 -11.953 4.670 1.00 0.00 C ATOM 0 H LEU A 26 -11.663 -15.120 4.260 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.562 -15.192 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.482 -13.708 1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.307 -14.124 3.628 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.842 -11.680 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.880 -10.305 2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.098 -11.471 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.837 -11.782 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.443 -10.897 4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.402 -12.374 5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.636 -12.482 4.987 1.00 0.00 H new ATOM 393 N ASN A 27 -12.489 -12.710 0.592 1.00 0.00 N ATOM 394 CA ASN A 27 -11.867 -11.880 -0.474 1.00 0.00 C ATOM 395 C ASN A 27 -12.118 -10.397 -0.185 1.00 0.00 C ATOM 396 O ASN A 27 -13.132 -9.855 -0.577 1.00 0.00 O ATOM 397 CB ASN A 27 -12.486 -12.246 -1.825 1.00 0.00 C ATOM 398 CG ASN A 27 -13.998 -12.022 -1.769 1.00 0.00 C ATOM 399 OD1 ASN A 27 -14.753 -12.899 -1.166 1.00 0.00 O flip ATOM 400 ND2 ASN A 27 -14.497 -11.038 -2.278 1.00 0.00 N flip ATOM 0 H ASN A 27 -13.508 -12.740 0.578 1.00 0.00 H new ATOM 0 HA ASN A 27 -10.793 -12.066 -0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.046 -11.638 -2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -12.270 -13.287 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -13.907 -10.353 -2.749 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -15.506 -10.897 -2.234 1.00 0.00 H new ATOM 407 N PRO A 28 -11.175 -9.784 0.483 1.00 0.00 N ATOM 408 CA PRO A 28 -11.253 -8.354 0.833 1.00 0.00 C ATOM 409 C PRO A 28 -11.030 -7.487 -0.415 1.00 0.00 C ATOM 410 O PRO A 28 -10.255 -7.840 -1.281 1.00 0.00 O ATOM 411 CB PRO A 28 -10.122 -8.169 1.849 1.00 0.00 C ATOM 412 CG PRO A 28 -9.133 -9.334 1.613 1.00 0.00 C ATOM 413 CD PRO A 28 -9.946 -10.459 0.947 1.00 0.00 C ATOM 0 HA PRO A 28 -12.223 -8.059 1.233 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.629 -7.207 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.508 -8.187 2.868 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.307 -9.020 0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.698 -9.672 2.554 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.400 -10.909 0.118 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.172 -11.259 1.652 1.00 0.00 H new ATOM 421 N PRO A 29 -11.730 -6.381 -0.472 1.00 0.00 N ATOM 422 CA PRO A 29 -11.643 -5.441 -1.605 1.00 0.00 C ATOM 423 C PRO A 29 -10.379 -4.587 -1.503 1.00 0.00 C ATOM 424 O PRO A 29 -9.468 -4.891 -0.758 1.00 0.00 O ATOM 425 CB PRO A 29 -12.895 -4.575 -1.449 1.00 0.00 C ATOM 426 CG PRO A 29 -13.314 -4.677 0.036 1.00 0.00 C ATOM 427 CD PRO A 29 -12.669 -5.962 0.589 1.00 0.00 C ATOM 0 HA PRO A 29 -11.591 -5.943 -2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -12.689 -3.541 -1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.694 -4.925 -2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -12.977 -3.803 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -14.399 -4.717 0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -12.150 -5.775 1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -13.417 -6.730 0.785 1.00 0.00 H new ATOM 435 N ASN A 30 -10.317 -3.517 -2.245 1.00 0.00 N ATOM 436 CA ASN A 30 -9.114 -2.642 -2.190 1.00 0.00 C ATOM 437 C ASN A 30 -9.541 -1.181 -2.340 1.00 0.00 C ATOM 438 O ASN A 30 -10.001 -0.765 -3.384 1.00 0.00 O ATOM 439 CB ASN A 30 -8.155 -3.012 -3.327 1.00 0.00 C ATOM 440 CG ASN A 30 -8.294 -4.500 -3.652 1.00 0.00 C ATOM 441 OD1 ASN A 30 -9.370 -4.924 -4.257 1.00 0.00 O flip ATOM 442 ND2 ASN A 30 -7.415 -5.285 -3.354 1.00 0.00 N flip ATOM 0 H ASN A 30 -11.048 -3.211 -2.887 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.610 -2.780 -1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.376 -2.414 -4.211 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.128 -2.787 -3.038 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.574 -4.954 -2.881 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.518 -6.275 -3.577 1.00 0.00 H new ATOM 449 N ARG A 31 -9.387 -0.397 -1.308 1.00 0.00 N ATOM 450 CA ARG A 31 -9.782 1.037 -1.401 1.00 0.00 C ATOM 451 C ARG A 31 -9.056 1.684 -2.583 1.00 0.00 C ATOM 452 O ARG A 31 -9.443 2.727 -3.068 1.00 0.00 O ATOM 453 CB ARG A 31 -9.401 1.758 -0.105 1.00 0.00 C ATOM 454 CG ARG A 31 -9.786 3.235 -0.210 1.00 0.00 C ATOM 455 CD ARG A 31 -9.101 4.024 0.907 1.00 0.00 C ATOM 456 NE ARG A 31 -9.761 5.352 1.054 1.00 0.00 N ATOM 457 CZ ARG A 31 -9.051 6.445 0.977 1.00 0.00 C ATOM 458 NH1 ARG A 31 -8.109 6.675 1.851 1.00 0.00 N ATOM 459 NH2 ARG A 31 -9.283 7.306 0.024 1.00 0.00 N ATOM 0 H ARG A 31 -9.006 -0.686 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.859 1.112 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.909 1.298 0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.330 1.662 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.491 3.630 -1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.868 3.345 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.158 3.472 1.845 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.043 4.155 0.678 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.767 5.407 1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.927 6.001 2.594 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.555 7.529 1.790 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.018 7.125 -0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.729 8.160 -0.037 1.00 0.00 H new ATOM 473 N CYS A 32 -8.005 1.068 -3.048 1.00 0.00 N ATOM 474 CA CYS A 32 -7.250 1.638 -4.198 1.00 0.00 C ATOM 475 C CYS A 32 -6.596 0.498 -4.978 1.00 0.00 C ATOM 476 O CYS A 32 -6.708 -0.655 -4.615 1.00 0.00 O ATOM 477 CB CYS A 32 -6.176 2.591 -3.670 1.00 0.00 C ATOM 478 SG CYS A 32 -4.895 1.641 -2.818 1.00 0.00 S ATOM 0 H CYS A 32 -7.636 0.192 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.925 2.186 -4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.738 3.155 -4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.621 3.316 -2.988 1.00 0.00 H new ATOM 483 N LEU A 33 -5.920 0.802 -6.052 1.00 0.00 N ATOM 484 CA LEU A 33 -5.277 -0.284 -6.842 1.00 0.00 C ATOM 485 C LEU A 33 -4.439 0.316 -7.976 1.00 0.00 C ATOM 486 O LEU A 33 -3.354 -0.147 -8.268 1.00 0.00 O ATOM 487 CB LEU A 33 -6.362 -1.189 -7.429 1.00 0.00 C ATOM 488 CG LEU A 33 -7.612 -0.362 -7.741 1.00 0.00 C ATOM 489 CD1 LEU A 33 -8.156 -0.755 -9.115 1.00 0.00 C ATOM 490 CD2 LEU A 33 -8.679 -0.633 -6.677 1.00 0.00 C ATOM 0 H LEU A 33 -5.786 1.746 -6.414 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.624 -0.865 -6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.996 -1.669 -8.337 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.607 -1.984 -6.724 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.355 0.697 -7.741 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.046 -0.166 -9.336 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.397 -0.566 -9.874 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.413 -1.814 -9.115 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -9.570 -0.045 -6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.934 -1.693 -6.679 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.294 -0.354 -5.696 1.00 0.00 H new ATOM 502 N LYS A 34 -4.930 1.340 -8.620 1.00 0.00 N ATOM 503 CA LYS A 34 -4.157 1.960 -9.732 1.00 0.00 C ATOM 504 C LYS A 34 -4.329 3.478 -9.686 1.00 0.00 C ATOM 505 O LYS A 34 -3.370 4.220 -9.605 1.00 0.00 O ATOM 506 CB LYS A 34 -4.659 1.427 -11.081 1.00 0.00 C ATOM 507 CG LYS A 34 -6.105 0.936 -10.947 1.00 0.00 C ATOM 508 CD LYS A 34 -6.588 0.396 -12.294 1.00 0.00 C ATOM 509 CE LYS A 34 -6.634 1.533 -13.316 1.00 0.00 C ATOM 510 NZ LYS A 34 -7.904 1.453 -14.090 1.00 0.00 N ATOM 0 H LYS A 34 -5.832 1.773 -8.424 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.103 1.707 -9.620 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.601 2.212 -11.835 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.020 0.612 -11.420 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.167 0.156 -10.188 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.748 1.752 -10.619 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.920 -0.392 -12.642 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.577 -0.049 -12.185 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.565 2.495 -12.809 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.780 1.466 -13.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.936 2.226 -14.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.952 0.540 -14.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.712 1.538 -13.441 1.00 0.00 H new ATOM 524 N ASP A 35 -5.544 3.950 -9.732 1.00 0.00 N ATOM 525 CA ASP A 35 -5.771 5.420 -9.687 1.00 0.00 C ATOM 526 C ASP A 35 -5.873 5.870 -8.227 1.00 0.00 C ATOM 527 O ASP A 35 -4.875 6.079 -7.572 1.00 0.00 O ATOM 528 CB ASP A 35 -7.064 5.760 -10.429 1.00 0.00 C ATOM 529 CG ASP A 35 -7.458 7.206 -10.125 1.00 0.00 C ATOM 530 OD1 ASP A 35 -6.642 8.082 -10.359 1.00 0.00 O ATOM 531 OD2 ASP A 35 -8.568 7.412 -9.663 1.00 0.00 O ATOM 0 H ASP A 35 -6.388 3.381 -9.799 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.939 5.936 -10.167 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.926 5.627 -11.502 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -7.861 5.082 -10.123 1.00 0.00 H new ATOM 536 N THR A 36 -7.067 6.015 -7.712 1.00 0.00 N ATOM 537 CA THR A 36 -7.226 6.448 -6.292 1.00 0.00 C ATOM 538 C THR A 36 -6.604 7.835 -6.100 1.00 0.00 C ATOM 539 O THR A 36 -7.288 8.836 -6.171 1.00 0.00 O ATOM 540 CB THR A 36 -6.538 5.438 -5.371 1.00 0.00 C ATOM 541 OG1 THR A 36 -7.297 4.238 -5.337 1.00 0.00 O ATOM 542 CG2 THR A 36 -6.436 6.017 -3.960 1.00 0.00 C ATOM 0 H THR A 36 -7.939 5.852 -8.215 1.00 0.00 H new ATOM 0 HA THR A 36 -8.287 6.497 -6.045 1.00 0.00 H new ATOM 0 HB THR A 36 -5.537 5.226 -5.748 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.053 4.346 -4.722 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.946 5.296 -3.306 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.854 6.938 -3.986 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.436 6.230 -3.581 1.00 0.00 H new ATOM 550 N ASP A 37 -5.315 7.891 -5.850 1.00 0.00 N ATOM 551 CA ASP A 37 -4.615 9.199 -5.647 1.00 0.00 C ATOM 552 C ASP A 37 -4.604 9.549 -4.159 1.00 0.00 C ATOM 553 O ASP A 37 -3.786 10.323 -3.702 1.00 0.00 O ATOM 554 CB ASP A 37 -5.311 10.312 -6.435 1.00 0.00 C ATOM 555 CG ASP A 37 -4.349 11.487 -6.618 1.00 0.00 C ATOM 556 OD1 ASP A 37 -4.337 12.355 -5.761 1.00 0.00 O ATOM 557 OD2 ASP A 37 -3.640 11.497 -7.611 1.00 0.00 O ATOM 0 H ASP A 37 -4.711 7.072 -5.777 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.591 9.107 -6.009 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.633 9.937 -7.407 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.206 10.640 -5.907 1.00 0.00 H new ATOM 562 N CYS A 38 -5.496 8.983 -3.395 1.00 0.00 N ATOM 563 CA CYS A 38 -5.522 9.284 -1.936 1.00 0.00 C ATOM 564 C CYS A 38 -5.669 10.795 -1.728 1.00 0.00 C ATOM 565 O CYS A 38 -5.430 11.569 -2.632 1.00 0.00 O ATOM 566 CB CYS A 38 -4.214 8.806 -1.299 1.00 0.00 C ATOM 567 SG CYS A 38 -3.760 7.194 -1.988 1.00 0.00 S ATOM 0 H CYS A 38 -6.207 8.326 -3.717 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.364 8.771 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.421 9.530 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.330 8.732 -0.218 1.00 0.00 H new ATOM 572 N PRO A 39 -6.060 11.166 -0.535 1.00 0.00 N ATOM 573 CA PRO A 39 -6.253 12.580 -0.165 1.00 0.00 C ATOM 574 C PRO A 39 -4.906 13.249 0.135 1.00 0.00 C ATOM 575 O PRO A 39 -4.269 13.804 -0.739 1.00 0.00 O ATOM 576 CB PRO A 39 -7.117 12.504 1.097 1.00 0.00 C ATOM 577 CG PRO A 39 -6.897 11.094 1.694 1.00 0.00 C ATOM 578 CD PRO A 39 -6.353 10.212 0.554 1.00 0.00 C ATOM 0 HA PRO A 39 -6.712 13.170 -0.958 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -6.831 13.277 1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -8.168 12.665 0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.193 11.131 2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.830 10.689 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.458 9.672 0.861 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -7.085 9.466 0.244 1.00 0.00 H new ATOM 586 N GLY A 40 -4.470 13.205 1.366 1.00 0.00 N ATOM 587 CA GLY A 40 -3.171 13.841 1.728 1.00 0.00 C ATOM 588 C GLY A 40 -2.041 13.232 0.896 1.00 0.00 C ATOM 589 O GLY A 40 -2.266 12.664 -0.155 1.00 0.00 O ATOM 0 H GLY A 40 -4.960 12.754 2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.222 14.916 1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.970 13.698 2.790 1.00 0.00 H new ATOM 593 N ILE A 41 -0.826 13.346 1.359 1.00 0.00 N ATOM 594 CA ILE A 41 0.320 12.775 0.598 1.00 0.00 C ATOM 595 C ILE A 41 0.340 11.257 0.776 1.00 0.00 C ATOM 596 O ILE A 41 1.053 10.727 1.606 1.00 0.00 O ATOM 597 CB ILE A 41 1.628 13.371 1.127 1.00 0.00 C ATOM 598 CG1 ILE A 41 2.815 12.647 0.488 1.00 0.00 C ATOM 599 CG2 ILE A 41 1.688 13.206 2.647 1.00 0.00 C ATOM 600 CD1 ILE A 41 2.945 13.070 -0.976 1.00 0.00 C ATOM 0 H ILE A 41 -0.578 13.811 2.233 1.00 0.00 H new ATOM 0 HA ILE A 41 0.214 13.015 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 41 1.671 14.431 0.875 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.732 12.883 1.028 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.675 11.568 0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.619 13.630 3.023 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.844 13.723 3.103 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.644 12.147 2.900 1.00 0.00 H new ATOM 0 HD11 ILE A 41 3.791 12.554 -1.430 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.032 12.811 -1.512 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.105 14.147 -1.031 1.00 0.00 H new ATOM 612 N LYS A 42 -0.441 10.551 0.006 1.00 0.00 N ATOM 613 CA LYS A 42 -0.470 9.067 0.134 1.00 0.00 C ATOM 614 C LYS A 42 -0.311 8.426 -1.246 1.00 0.00 C ATOM 615 O LYS A 42 -0.289 9.097 -2.258 1.00 0.00 O ATOM 616 CB LYS A 42 -1.806 8.634 0.740 1.00 0.00 C ATOM 617 CG LYS A 42 -1.650 8.454 2.252 1.00 0.00 C ATOM 618 CD LYS A 42 -3.034 8.379 2.900 1.00 0.00 C ATOM 619 CE LYS A 42 -3.196 9.531 3.894 1.00 0.00 C ATOM 620 NZ LYS A 42 -4.038 9.086 5.041 1.00 0.00 N ATOM 0 H LYS A 42 -1.060 10.938 -0.706 1.00 0.00 H new ATOM 0 HA LYS A 42 0.348 8.746 0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.571 9.381 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.138 7.701 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.087 7.545 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.084 9.286 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.809 8.433 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -3.157 7.424 3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.219 9.857 4.251 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.657 10.387 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.147 9.870 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.974 8.796 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.581 8.282 5.516 1.00 0.00 H new ATOM 634 N LYS A 43 -0.207 7.127 -1.288 1.00 0.00 N ATOM 635 CA LYS A 43 -0.058 6.424 -2.592 1.00 0.00 C ATOM 636 C LYS A 43 -0.549 4.983 -2.436 1.00 0.00 C ATOM 637 O LYS A 43 -0.231 4.310 -1.476 1.00 0.00 O ATOM 638 CB LYS A 43 1.412 6.431 -3.018 1.00 0.00 C ATOM 639 CG LYS A 43 1.520 6.946 -4.454 1.00 0.00 C ATOM 640 CD LYS A 43 2.001 8.398 -4.442 1.00 0.00 C ATOM 641 CE LYS A 43 1.594 9.083 -5.746 1.00 0.00 C ATOM 642 NZ LYS A 43 2.476 10.261 -5.985 1.00 0.00 N ATOM 0 H LYS A 43 -0.219 6.519 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.647 6.932 -3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.994 7.064 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.828 5.426 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.214 6.327 -5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.552 6.877 -4.950 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.571 8.927 -3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.084 8.432 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.672 8.382 -6.577 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.552 9.400 -5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.199 10.727 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.380 10.932 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.465 9.946 -6.053 1.00 0.00 H new ATOM 656 N CYS A 44 -1.334 4.512 -3.364 1.00 0.00 N ATOM 657 CA CYS A 44 -1.863 3.122 -3.261 1.00 0.00 C ATOM 658 C CYS A 44 -0.716 2.120 -3.133 1.00 0.00 C ATOM 659 O CYS A 44 -0.086 1.752 -4.106 1.00 0.00 O ATOM 660 CB CYS A 44 -2.681 2.793 -4.511 1.00 0.00 C ATOM 661 SG CYS A 44 -3.550 1.225 -4.265 1.00 0.00 S ATOM 0 H CYS A 44 -1.633 5.030 -4.191 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.493 3.054 -2.374 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.397 3.591 -4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.027 2.726 -5.380 1.00 0.00 H new ATOM 666 N CYS A 45 -0.456 1.657 -1.941 1.00 0.00 N ATOM 667 CA CYS A 45 0.628 0.660 -1.746 1.00 0.00 C ATOM 668 C CYS A 45 0.009 -0.739 -1.720 1.00 0.00 C ATOM 669 O CYS A 45 -1.144 -0.926 -2.065 1.00 0.00 O ATOM 670 CB CYS A 45 1.336 0.920 -0.422 1.00 0.00 C ATOM 671 SG CYS A 45 2.969 1.646 -0.721 1.00 0.00 S ATOM 0 H CYS A 45 -0.951 1.929 -1.092 1.00 0.00 H new ATOM 0 HA CYS A 45 1.350 0.738 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.738 1.592 0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.440 -0.012 0.133 1.00 0.00 H new ATOM 676 N GLU A 46 0.760 -1.723 -1.309 1.00 0.00 N ATOM 677 CA GLU A 46 0.216 -3.108 -1.262 1.00 0.00 C ATOM 678 C GLU A 46 0.186 -3.604 0.186 1.00 0.00 C ATOM 679 O GLU A 46 1.159 -4.126 0.692 1.00 0.00 O ATOM 680 CB GLU A 46 1.108 -4.027 -2.100 1.00 0.00 C ATOM 681 CG GLU A 46 0.579 -5.460 -2.036 1.00 0.00 C ATOM 682 CD GLU A 46 1.416 -6.353 -2.953 1.00 0.00 C ATOM 683 OE1 GLU A 46 1.713 -5.923 -4.056 1.00 0.00 O ATOM 684 OE2 GLU A 46 1.750 -7.450 -2.536 1.00 0.00 O ATOM 0 H GLU A 46 1.728 -1.627 -1.003 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.798 -3.114 -1.662 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.130 -3.683 -3.134 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.133 -3.991 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.623 -5.830 -1.012 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.467 -5.487 -2.340 1.00 0.00 H new ATOM 691 N GLY A 47 -0.923 -3.447 0.856 1.00 0.00 N ATOM 692 CA GLY A 47 -1.011 -3.915 2.270 1.00 0.00 C ATOM 693 C GLY A 47 -1.071 -5.443 2.293 1.00 0.00 C ATOM 694 O GLY A 47 -0.731 -6.101 1.330 1.00 0.00 O ATOM 0 H GLY A 47 -1.771 -3.016 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.148 -3.565 2.836 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.897 -3.497 2.749 1.00 0.00 H new ATOM 698 N SER A 48 -1.500 -6.017 3.385 1.00 0.00 N ATOM 699 CA SER A 48 -1.577 -7.502 3.461 1.00 0.00 C ATOM 700 C SER A 48 -2.988 -7.960 3.084 1.00 0.00 C ATOM 701 O SER A 48 -3.170 -8.770 2.197 1.00 0.00 O ATOM 702 CB SER A 48 -1.256 -7.959 4.883 1.00 0.00 C ATOM 703 OG SER A 48 -1.926 -7.117 5.811 1.00 0.00 O ATOM 0 H SER A 48 -1.799 -5.522 4.225 1.00 0.00 H new ATOM 0 HA SER A 48 -0.856 -7.938 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.568 -8.994 5.023 1.00 0.00 H new ATOM 0 HB3 SER A 48 -0.180 -7.924 5.054 1.00 0.00 H new ATOM 0 HG SER A 48 -1.855 -7.500 6.710 1.00 0.00 H new ATOM 709 N CYS A 49 -3.988 -7.448 3.749 1.00 0.00 N ATOM 710 CA CYS A 49 -5.384 -7.857 3.423 1.00 0.00 C ATOM 711 C CYS A 49 -5.745 -7.352 2.027 1.00 0.00 C ATOM 712 O CYS A 49 -5.971 -8.121 1.115 1.00 0.00 O ATOM 713 CB CYS A 49 -6.346 -7.256 4.452 1.00 0.00 C ATOM 714 SG CYS A 49 -7.941 -8.107 4.354 1.00 0.00 S ATOM 0 H CYS A 49 -3.899 -6.766 4.502 1.00 0.00 H new ATOM 0 HA CYS A 49 -5.462 -8.944 3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.930 -7.354 5.455 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.478 -6.190 4.264 1.00 0.00 H new ATOM 719 N GLY A 50 -5.800 -6.064 1.856 1.00 0.00 N ATOM 720 CA GLY A 50 -6.145 -5.503 0.518 1.00 0.00 C ATOM 721 C GLY A 50 -5.351 -4.217 0.284 1.00 0.00 C ATOM 722 O GLY A 50 -5.069 -3.475 1.202 1.00 0.00 O ATOM 0 H GLY A 50 -5.621 -5.372 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.919 -6.230 -0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -7.214 -5.298 0.462 1.00 0.00 H new ATOM 726 N MET A 51 -4.991 -3.947 -0.942 1.00 0.00 N ATOM 727 CA MET A 51 -4.220 -2.706 -1.233 1.00 0.00 C ATOM 728 C MET A 51 -4.901 -1.523 -0.542 1.00 0.00 C ATOM 729 O MET A 51 -6.017 -1.629 -0.076 1.00 0.00 O ATOM 730 CB MET A 51 -4.186 -2.466 -2.745 1.00 0.00 C ATOM 731 CG MET A 51 -3.743 -3.747 -3.454 1.00 0.00 C ATOM 732 SD MET A 51 -3.407 -3.386 -5.196 1.00 0.00 S ATOM 733 CE MET A 51 -4.438 -4.695 -5.901 1.00 0.00 C ATOM 0 H MET A 51 -5.197 -4.531 -1.752 1.00 0.00 H new ATOM 0 HA MET A 51 -3.200 -2.811 -0.864 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.172 -2.164 -3.098 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.500 -1.652 -2.980 1.00 0.00 H new ATOM 0 HG2 MET A 51 -2.850 -4.150 -2.976 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.519 -4.508 -3.372 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.379 -4.658 -6.989 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.084 -5.665 -5.551 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.472 -4.552 -5.588 1.00 0.00 H new ATOM 743 N ALA A 52 -4.244 -0.398 -0.471 1.00 0.00 N ATOM 744 CA ALA A 52 -4.873 0.780 0.196 1.00 0.00 C ATOM 745 C ALA A 52 -4.000 2.017 -0.004 1.00 0.00 C ATOM 746 O ALA A 52 -2.991 1.972 -0.673 1.00 0.00 O ATOM 747 CB ALA A 52 -5.019 0.501 1.691 1.00 0.00 C ATOM 0 H ALA A 52 -3.307 -0.242 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.855 0.957 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.478 1.361 2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -5.647 -0.378 1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.036 0.320 2.125 1.00 0.00 H new ATOM 753 N CYS A 53 -4.383 3.122 0.574 1.00 0.00 N ATOM 754 CA CYS A 53 -3.577 4.363 0.418 1.00 0.00 C ATOM 755 C CYS A 53 -2.564 4.456 1.562 1.00 0.00 C ATOM 756 O CYS A 53 -2.886 4.878 2.655 1.00 0.00 O ATOM 757 CB CYS A 53 -4.508 5.576 0.459 1.00 0.00 C ATOM 758 SG CYS A 53 -5.123 5.922 -1.208 1.00 0.00 S ATOM 0 H CYS A 53 -5.221 3.218 1.148 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.047 4.342 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.343 5.385 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.975 6.443 0.849 1.00 0.00 H new ATOM 763 N PHE A 54 -1.340 4.068 1.322 1.00 0.00 N ATOM 764 CA PHE A 54 -0.312 4.138 2.401 1.00 0.00 C ATOM 765 C PHE A 54 0.562 5.374 2.194 1.00 0.00 C ATOM 766 O PHE A 54 0.872 5.746 1.081 1.00 0.00 O ATOM 767 CB PHE A 54 0.579 2.894 2.351 1.00 0.00 C ATOM 768 CG PHE A 54 -0.252 1.638 2.501 1.00 0.00 C ATOM 769 CD1 PHE A 54 -1.577 1.710 2.948 1.00 0.00 C ATOM 770 CD2 PHE A 54 0.315 0.394 2.206 1.00 0.00 C ATOM 771 CE1 PHE A 54 -2.331 0.537 3.095 1.00 0.00 C ATOM 772 CE2 PHE A 54 -0.435 -0.777 2.354 1.00 0.00 C ATOM 773 CZ PHE A 54 -1.758 -0.706 2.799 1.00 0.00 C ATOM 0 H PHE A 54 -1.008 3.706 0.428 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.816 4.193 3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.122 2.867 1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.324 2.941 3.146 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.018 2.668 3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.337 0.337 1.862 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -3.354 0.592 3.437 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.008 -1.735 2.125 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.338 -1.610 2.915 1.00 0.00 H new ATOM 783 N VAL A 55 0.976 6.007 3.256 1.00 0.00 N ATOM 784 CA VAL A 55 1.842 7.210 3.111 1.00 0.00 C ATOM 785 C VAL A 55 3.264 6.760 2.740 1.00 0.00 C ATOM 786 O VAL A 55 3.881 6.019 3.481 1.00 0.00 O ATOM 787 CB VAL A 55 1.873 7.972 4.438 1.00 0.00 C ATOM 788 CG1 VAL A 55 2.693 7.183 5.462 1.00 0.00 C ATOM 789 CG2 VAL A 55 2.518 9.343 4.218 1.00 0.00 C ATOM 0 H VAL A 55 0.753 5.744 4.216 1.00 0.00 H new ATOM 0 HA VAL A 55 1.449 7.861 2.330 1.00 0.00 H new ATOM 0 HB VAL A 55 0.856 8.100 4.809 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.715 7.726 6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.238 6.205 5.616 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.711 7.056 5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.542 9.889 5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.535 9.212 3.849 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.937 9.906 3.488 1.00 0.00 H new ATOM 799 N PRO A 56 3.743 7.205 1.601 1.00 0.00 N ATOM 800 CA PRO A 56 5.089 6.841 1.115 1.00 0.00 C ATOM 801 C PRO A 56 6.170 7.640 1.849 1.00 0.00 C ATOM 802 O PRO A 56 5.898 8.352 2.796 1.00 0.00 O ATOM 803 CB PRO A 56 5.049 7.215 -0.368 1.00 0.00 C ATOM 804 CG PRO A 56 3.930 8.272 -0.522 1.00 0.00 C ATOM 805 CD PRO A 56 3.000 8.108 0.694 1.00 0.00 C ATOM 0 HA PRO A 56 5.329 5.791 1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.009 7.616 -0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.844 6.339 -0.984 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.349 9.278 -0.557 1.00 0.00 H new ATOM 0 HG3 PRO A 56 3.382 8.123 -1.452 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.793 9.067 1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.039 7.681 0.406 1.00 0.00 H new ATOM 813 N GLN A 57 7.397 7.521 1.416 1.00 0.00 N ATOM 814 CA GLN A 57 8.503 8.267 2.082 1.00 0.00 C ATOM 815 C GLN A 57 8.223 9.770 2.014 1.00 0.00 C ATOM 816 O GLN A 57 8.047 10.367 3.063 1.00 0.00 O ATOM 817 CB GLN A 57 9.823 7.961 1.371 1.00 0.00 C ATOM 818 CG GLN A 57 9.708 8.334 -0.108 1.00 0.00 C ATOM 819 CD GLN A 57 10.460 7.306 -0.955 1.00 0.00 C ATOM 820 OE1 GLN A 57 11.172 6.474 -0.428 1.00 0.00 O ATOM 821 NE2 GLN A 57 10.332 7.328 -2.254 1.00 0.00 N ATOM 822 OXT GLN A 57 8.191 10.297 0.914 1.00 0.00 O ATOM 0 H GLN A 57 7.681 6.938 0.628 1.00 0.00 H new ATOM 0 HA GLN A 57 8.571 7.959 3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.636 8.520 1.835 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.065 6.903 1.472 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.660 8.368 -0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 57 10.119 9.329 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 57 9.734 8.027 -2.696 1.00 0.00 H new ATOM 0 HE22 GLN A 57 10.830 6.647 -2.827 1.00 0.00 H new