USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=6 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 Set 1.1: A 15 SER OG : rot 178:sc= 0.638 USER MOD Set 1.2: A 57 GLN : amide:sc= -0.83 K(o=-0.19,f=-3.3) USER MOD Single : A 10 SER OG : rot 180:sc=-0.000401 USER MOD Single : A 11 THR OG1 : rot -99:sc= 0.56 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 30 ASN : amide:sc= -3.62! C(o=-3.6!,f=-5.2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -61:sc= 1 USER MOD Single : A 42 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0936) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot -76:sc= 1.14 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 118 N VAL A 9 0.683 2.846 -13.246 1.00 0.00 N ATOM 119 CA VAL A 9 -0.607 2.169 -12.965 1.00 0.00 C ATOM 120 C VAL A 9 -0.424 1.186 -11.810 1.00 0.00 C ATOM 121 O VAL A 9 -1.298 1.010 -10.986 1.00 0.00 O ATOM 122 CB VAL A 9 -1.044 1.426 -14.221 1.00 0.00 C ATOM 123 CG1 VAL A 9 0.126 0.592 -14.749 1.00 0.00 C ATOM 124 CG2 VAL A 9 -2.223 0.506 -13.896 1.00 0.00 C ATOM 0 HA VAL A 9 -1.367 2.899 -12.686 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.351 2.147 -14.979 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.184 0.059 -15.648 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.963 1.249 -14.987 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.433 -0.126 -13.989 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.531 -0.023 -14.798 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.923 -0.216 -13.137 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.056 1.101 -13.521 1.00 0.00 H new ATOM 134 N SER A 10 0.712 0.549 -11.739 1.00 0.00 N ATOM 135 CA SER A 10 0.956 -0.417 -10.632 1.00 0.00 C ATOM 136 C SER A 10 1.560 0.328 -9.439 1.00 0.00 C ATOM 137 O SER A 10 1.379 1.519 -9.285 1.00 0.00 O ATOM 138 CB SER A 10 1.926 -1.500 -11.104 1.00 0.00 C ATOM 139 OG SER A 10 1.698 -1.766 -12.482 1.00 0.00 O ATOM 0 H SER A 10 1.482 0.656 -12.400 1.00 0.00 H new ATOM 0 HA SER A 10 0.015 -0.881 -10.336 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.955 -1.175 -10.950 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.787 -2.409 -10.518 1.00 0.00 H new ATOM 0 HG SER A 10 2.320 -2.459 -12.789 1.00 0.00 H new ATOM 145 N THR A 11 2.277 -0.361 -8.595 1.00 0.00 N ATOM 146 CA THR A 11 2.890 0.315 -7.418 1.00 0.00 C ATOM 147 C THR A 11 4.411 0.342 -7.583 1.00 0.00 C ATOM 148 O THR A 11 5.137 -0.271 -6.825 1.00 0.00 O ATOM 149 CB THR A 11 2.527 -0.452 -6.143 1.00 0.00 C ATOM 150 OG1 THR A 11 1.151 -0.253 -5.847 1.00 0.00 O ATOM 151 CG2 THR A 11 3.381 0.056 -4.980 1.00 0.00 C ATOM 0 H THR A 11 2.465 -1.361 -8.669 1.00 0.00 H new ATOM 0 HA THR A 11 2.514 1.336 -7.347 1.00 0.00 H new ATOM 0 HB THR A 11 2.716 -1.515 -6.292 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.061 0.437 -5.157 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.122 -0.490 -4.073 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.436 -0.099 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.195 1.119 -4.829 1.00 0.00 H new ATOM 159 N LYS A 12 4.900 1.040 -8.570 1.00 0.00 N ATOM 160 CA LYS A 12 6.373 1.096 -8.780 1.00 0.00 C ATOM 161 C LYS A 12 6.994 2.149 -7.854 1.00 0.00 C ATOM 162 O LYS A 12 7.892 1.844 -7.096 1.00 0.00 O ATOM 163 CB LYS A 12 6.675 1.449 -10.239 1.00 0.00 C ATOM 164 CG LYS A 12 7.187 0.207 -10.973 1.00 0.00 C ATOM 165 CD LYS A 12 6.155 -0.917 -10.857 1.00 0.00 C ATOM 166 CE LYS A 12 6.850 -2.207 -10.415 1.00 0.00 C ATOM 167 NZ LYS A 12 7.504 -2.846 -11.592 1.00 0.00 N ATOM 0 H LYS A 12 4.344 1.573 -9.239 1.00 0.00 H new ATOM 0 HA LYS A 12 6.802 0.121 -8.549 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.776 1.827 -10.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.420 2.244 -10.285 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.369 0.441 -12.022 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.138 -0.113 -10.548 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.383 -0.643 -10.138 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.659 -1.069 -11.815 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.592 -1.988 -9.647 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.125 -2.890 -9.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.977 -3.723 -11.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.785 -3.068 -12.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.207 -2.194 -11.995 1.00 0.00 H new ATOM 181 N PRO A 13 6.498 3.360 -7.941 1.00 0.00 N ATOM 182 CA PRO A 13 6.995 4.477 -7.116 1.00 0.00 C ATOM 183 C PRO A 13 6.398 4.412 -5.707 1.00 0.00 C ATOM 184 O PRO A 13 5.589 3.558 -5.401 1.00 0.00 O ATOM 185 CB PRO A 13 6.495 5.718 -7.857 1.00 0.00 C ATOM 186 CG PRO A 13 5.289 5.263 -8.712 1.00 0.00 C ATOM 187 CD PRO A 13 5.407 3.734 -8.866 1.00 0.00 C ATOM 0 HA PRO A 13 8.077 4.465 -6.989 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.200 6.497 -7.154 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.280 6.137 -8.486 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.349 5.532 -8.230 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.299 5.752 -9.686 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.474 3.234 -8.605 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.642 3.454 -9.893 1.00 0.00 H new ATOM 195 N GLY A 14 6.791 5.312 -4.845 1.00 0.00 N ATOM 196 CA GLY A 14 6.247 5.306 -3.456 1.00 0.00 C ATOM 197 C GLY A 14 6.826 4.118 -2.685 1.00 0.00 C ATOM 198 O GLY A 14 7.063 3.062 -3.237 1.00 0.00 O ATOM 0 H GLY A 14 7.465 6.051 -5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.500 6.238 -2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.159 5.242 -3.481 1.00 0.00 H new ATOM 202 N SER A 15 7.057 4.282 -1.411 1.00 0.00 N ATOM 203 CA SER A 15 7.621 3.162 -0.606 1.00 0.00 C ATOM 204 C SER A 15 6.498 2.482 0.181 1.00 0.00 C ATOM 205 O SER A 15 5.915 3.064 1.075 1.00 0.00 O ATOM 206 CB SER A 15 8.668 3.710 0.366 1.00 0.00 C ATOM 207 OG SER A 15 9.380 2.627 0.950 1.00 0.00 O ATOM 0 H SER A 15 6.880 5.143 -0.893 1.00 0.00 H new ATOM 0 HA SER A 15 8.088 2.436 -1.271 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.357 4.372 -0.159 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.185 4.303 1.142 1.00 0.00 H new ATOM 0 HG SER A 15 10.076 2.976 1.545 1.00 0.00 H new ATOM 213 N CYS A 16 6.188 1.254 -0.142 1.00 0.00 N ATOM 214 CA CYS A 16 5.104 0.542 0.585 1.00 0.00 C ATOM 215 C CYS A 16 5.584 0.182 1.997 1.00 0.00 C ATOM 216 O CYS A 16 6.704 -0.257 2.170 1.00 0.00 O ATOM 217 CB CYS A 16 4.754 -0.742 -0.169 1.00 0.00 C ATOM 218 SG CYS A 16 4.101 -0.342 -1.812 1.00 0.00 S ATOM 0 H CYS A 16 6.641 0.715 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 16 4.226 1.185 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.640 -1.370 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.017 -1.314 0.394 1.00 0.00 H new ATOM 223 N PRO A 17 4.722 0.370 2.966 1.00 0.00 N ATOM 224 CA PRO A 17 5.034 0.065 4.372 1.00 0.00 C ATOM 225 C PRO A 17 4.895 -1.438 4.629 1.00 0.00 C ATOM 226 O PRO A 17 4.381 -2.171 3.808 1.00 0.00 O ATOM 227 CB PRO A 17 3.980 0.854 5.154 1.00 0.00 C ATOM 228 CG PRO A 17 2.802 1.094 4.178 1.00 0.00 C ATOM 229 CD PRO A 17 3.361 0.905 2.755 1.00 0.00 C ATOM 0 HA PRO A 17 6.052 0.331 4.656 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.650 0.298 6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.388 1.800 5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.990 0.393 4.371 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.394 2.097 4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.748 0.215 2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.384 1.848 2.208 1.00 0.00 H new ATOM 237 N ILE A 18 5.345 -1.903 5.760 1.00 0.00 N ATOM 238 CA ILE A 18 5.234 -3.357 6.064 1.00 0.00 C ATOM 239 C ILE A 18 3.951 -3.602 6.865 1.00 0.00 C ATOM 240 O ILE A 18 3.667 -2.914 7.825 1.00 0.00 O ATOM 241 CB ILE A 18 6.474 -3.799 6.867 1.00 0.00 C ATOM 242 CG1 ILE A 18 7.528 -4.349 5.901 1.00 0.00 C ATOM 243 CG2 ILE A 18 6.111 -4.890 7.883 1.00 0.00 C ATOM 244 CD1 ILE A 18 7.748 -3.351 4.763 1.00 0.00 C ATOM 0 H ILE A 18 5.785 -1.339 6.487 1.00 0.00 H new ATOM 0 HA ILE A 18 5.189 -3.938 5.143 1.00 0.00 H new ATOM 0 HB ILE A 18 6.863 -2.935 7.406 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.464 -4.526 6.430 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.203 -5.309 5.499 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.003 -5.184 8.436 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.364 -4.506 8.578 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.708 -5.756 7.358 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.498 -3.742 4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.811 -3.197 4.228 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.092 -2.402 5.173 1.00 0.00 H new ATOM 256 N ILE A 19 3.177 -4.582 6.483 1.00 0.00 N ATOM 257 CA ILE A 19 1.921 -4.871 7.234 1.00 0.00 C ATOM 258 C ILE A 19 2.191 -5.997 8.233 1.00 0.00 C ATOM 259 O ILE A 19 3.252 -6.590 8.237 1.00 0.00 O ATOM 260 CB ILE A 19 0.793 -5.297 6.282 1.00 0.00 C ATOM 261 CG1 ILE A 19 1.229 -5.148 4.818 1.00 0.00 C ATOM 262 CG2 ILE A 19 -0.432 -4.417 6.537 1.00 0.00 C ATOM 263 CD1 ILE A 19 1.543 -3.683 4.516 1.00 0.00 C ATOM 0 H ILE A 19 3.359 -5.193 5.687 1.00 0.00 H new ATOM 0 HA ILE A 19 1.607 -3.965 7.753 1.00 0.00 H new ATOM 0 HB ILE A 19 0.553 -6.344 6.467 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.107 -5.764 4.626 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.439 -5.504 4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.238 -4.712 5.865 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.758 -4.538 7.570 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.174 -3.373 6.357 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.852 -3.584 3.475 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.654 -3.077 4.690 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.348 -3.342 5.167 1.00 0.00 H new ATOM 275 N LEU A 20 1.252 -6.291 9.091 1.00 0.00 N ATOM 276 CA LEU A 20 1.488 -7.369 10.090 1.00 0.00 C ATOM 277 C LEU A 20 1.844 -8.685 9.383 1.00 0.00 C ATOM 278 O LEU A 20 2.885 -9.254 9.635 1.00 0.00 O ATOM 279 CB LEU A 20 0.260 -7.537 11.008 1.00 0.00 C ATOM 280 CG LEU A 20 -0.936 -8.162 10.275 1.00 0.00 C ATOM 281 CD1 LEU A 20 -2.077 -8.360 11.274 1.00 0.00 C ATOM 282 CD2 LEU A 20 -1.419 -7.232 9.154 1.00 0.00 C ATOM 0 H LEU A 20 0.341 -5.836 9.143 1.00 0.00 H new ATOM 0 HA LEU A 20 2.333 -7.086 10.717 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.529 -8.163 11.859 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.029 -6.564 11.406 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.632 -9.116 9.843 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.933 -8.804 10.765 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.748 -9.022 12.075 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.364 -7.396 11.694 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.267 -7.688 8.643 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.723 -6.276 9.580 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.610 -7.071 8.441 1.00 0.00 H new ATOM 294 N ILE A 21 1.016 -9.164 8.489 1.00 0.00 N ATOM 295 CA ILE A 21 1.343 -10.433 7.775 1.00 0.00 C ATOM 296 C ILE A 21 0.512 -10.514 6.486 1.00 0.00 C ATOM 297 O ILE A 21 0.800 -9.843 5.516 1.00 0.00 O ATOM 298 CB ILE A 21 1.036 -11.643 8.676 1.00 0.00 C ATOM 299 CG1 ILE A 21 1.963 -11.658 9.897 1.00 0.00 C ATOM 300 CG2 ILE A 21 1.240 -12.938 7.885 1.00 0.00 C ATOM 301 CD1 ILE A 21 3.424 -11.753 9.446 1.00 0.00 C ATOM 0 H ILE A 21 0.131 -8.732 8.224 1.00 0.00 H new ATOM 0 HA ILE A 21 2.404 -10.446 7.527 1.00 0.00 H new ATOM 0 HB ILE A 21 0.002 -11.566 9.013 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.814 -10.754 10.488 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.717 -12.503 10.540 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.022 -13.793 8.525 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.570 -12.948 7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.273 -12.996 7.541 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.075 -11.763 10.320 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.570 -12.670 8.875 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.669 -10.894 8.821 1.00 0.00 H new ATOM 313 N ARG A 22 -0.515 -11.327 6.461 1.00 0.00 N ATOM 314 CA ARG A 22 -1.344 -11.436 5.230 1.00 0.00 C ATOM 315 C ARG A 22 -2.811 -11.624 5.621 1.00 0.00 C ATOM 316 O ARG A 22 -3.226 -12.697 6.012 1.00 0.00 O ATOM 317 CB ARG A 22 -0.874 -12.633 4.404 1.00 0.00 C ATOM 318 CG ARG A 22 -1.072 -12.340 2.916 1.00 0.00 C ATOM 319 CD ARG A 22 -2.568 -12.235 2.613 1.00 0.00 C ATOM 320 NE ARG A 22 -2.799 -12.488 1.163 1.00 0.00 N ATOM 321 CZ ARG A 22 -2.998 -11.488 0.349 1.00 0.00 C ATOM 322 NH1 ARG A 22 -1.982 -10.897 -0.220 1.00 0.00 N ATOM 323 NH2 ARG A 22 -4.210 -11.075 0.106 1.00 0.00 N ATOM 0 H ARG A 22 -0.811 -11.916 7.239 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.241 -10.527 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.177 -12.838 4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.433 -13.525 4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.569 -11.411 2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.623 -13.131 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.123 -12.957 3.212 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.936 -11.246 2.884 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.802 -13.444 0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.033 -11.217 -0.028 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.138 -10.115 -0.856 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.004 -11.534 0.552 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.364 -10.293 -0.531 1.00 0.00 H new ATOM 337 N CYS A 23 -3.588 -10.580 5.522 1.00 0.00 N ATOM 338 CA CYS A 23 -5.033 -10.658 5.886 1.00 0.00 C ATOM 339 C CYS A 23 -5.615 -12.027 5.498 1.00 0.00 C ATOM 340 O CYS A 23 -5.569 -12.431 4.354 1.00 0.00 O ATOM 341 CB CYS A 23 -5.778 -9.505 5.175 1.00 0.00 C ATOM 342 SG CYS A 23 -6.863 -10.101 3.839 1.00 0.00 S ATOM 0 H CYS A 23 -3.279 -9.663 5.200 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.155 -10.554 6.964 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.373 -8.955 5.905 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.051 -8.805 4.764 1.00 0.00 H new ATOM 347 N ALA A 24 -6.186 -12.729 6.439 1.00 0.00 N ATOM 348 CA ALA A 24 -6.799 -14.047 6.105 1.00 0.00 C ATOM 349 C ALA A 24 -8.248 -13.795 5.717 1.00 0.00 C ATOM 350 O ALA A 24 -9.170 -14.304 6.322 1.00 0.00 O ATOM 351 CB ALA A 24 -6.736 -14.980 7.318 1.00 0.00 C ATOM 0 H ALA A 24 -6.255 -12.450 7.418 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.260 -14.521 5.285 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.186 -15.939 7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.696 -15.133 7.606 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.281 -14.533 8.149 1.00 0.00 H new ATOM 357 N MET A 25 -8.449 -12.991 4.711 1.00 0.00 N ATOM 358 CA MET A 25 -9.827 -12.671 4.274 1.00 0.00 C ATOM 359 C MET A 25 -9.958 -12.925 2.775 1.00 0.00 C ATOM 360 O MET A 25 -9.218 -12.389 1.972 1.00 0.00 O ATOM 361 CB MET A 25 -10.116 -11.199 4.571 1.00 0.00 C ATOM 362 CG MET A 25 -10.832 -11.078 5.917 1.00 0.00 C ATOM 363 SD MET A 25 -12.598 -11.403 5.694 1.00 0.00 S ATOM 364 CE MET A 25 -13.196 -10.294 6.991 1.00 0.00 C ATOM 0 H MET A 25 -7.709 -12.541 4.172 1.00 0.00 H new ATOM 0 HA MET A 25 -10.538 -13.300 4.809 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.185 -10.632 4.591 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.733 -10.772 3.780 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.409 -11.785 6.631 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.685 -10.080 6.331 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.284 -10.336 7.032 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.784 -10.603 7.952 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.880 -9.274 6.772 1.00 0.00 H new ATOM 374 N LEU A 26 -10.896 -13.739 2.397 1.00 0.00 N ATOM 375 CA LEU A 26 -11.091 -14.040 0.951 1.00 0.00 C ATOM 376 C LEU A 26 -11.828 -12.875 0.283 1.00 0.00 C ATOM 377 O LEU A 26 -12.151 -12.923 -0.888 1.00 0.00 O ATOM 378 CB LEU A 26 -11.928 -15.311 0.812 1.00 0.00 C ATOM 379 CG LEU A 26 -13.128 -15.234 1.758 1.00 0.00 C ATOM 380 CD1 LEU A 26 -14.369 -15.787 1.056 1.00 0.00 C ATOM 381 CD2 LEU A 26 -12.845 -16.061 3.015 1.00 0.00 C ATOM 0 H LEU A 26 -11.542 -14.213 3.028 1.00 0.00 H new ATOM 0 HA LEU A 26 -10.122 -14.181 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.269 -15.425 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.322 -16.186 1.046 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.300 -14.195 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.223 -15.732 1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.574 -15.198 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.195 -16.826 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.701 -16.005 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.671 -17.100 2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.962 -15.668 3.518 1.00 0.00 H new ATOM 393 N ASN A 27 -12.092 -11.825 1.014 1.00 0.00 N ATOM 394 CA ASN A 27 -12.802 -10.658 0.419 1.00 0.00 C ATOM 395 C ASN A 27 -12.029 -9.376 0.742 1.00 0.00 C ATOM 396 O ASN A 27 -12.409 -8.633 1.625 1.00 0.00 O ATOM 397 CB ASN A 27 -14.209 -10.559 1.013 1.00 0.00 C ATOM 398 CG ASN A 27 -15.125 -11.584 0.345 1.00 0.00 C ATOM 399 OD1 ASN A 27 -15.317 -11.554 -0.855 1.00 0.00 O ATOM 400 ND2 ASN A 27 -15.704 -12.496 1.076 1.00 0.00 N ATOM 0 H ASN A 27 -11.846 -11.726 1.999 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.869 -10.786 -0.661 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -14.173 -10.735 2.088 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -14.605 -9.554 0.868 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -16.318 -13.184 0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -15.543 -12.521 2.083 1.00 0.00 H new ATOM 407 N PRO A 28 -10.961 -9.156 0.018 1.00 0.00 N ATOM 408 CA PRO A 28 -10.108 -7.971 0.207 1.00 0.00 C ATOM 409 C PRO A 28 -10.750 -6.738 -0.443 1.00 0.00 C ATOM 410 O PRO A 28 -11.220 -6.809 -1.562 1.00 0.00 O ATOM 411 CB PRO A 28 -8.809 -8.349 -0.511 1.00 0.00 C ATOM 412 CG PRO A 28 -9.178 -9.454 -1.530 1.00 0.00 C ATOM 413 CD PRO A 28 -10.509 -10.066 -1.053 1.00 0.00 C ATOM 0 HA PRO A 28 -9.954 -7.716 1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.378 -7.484 -1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.064 -8.708 0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.280 -9.038 -2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.397 -10.213 -1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.236 -10.120 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.370 -11.081 -0.681 1.00 0.00 H new ATOM 421 N PRO A 29 -10.749 -5.639 0.274 1.00 0.00 N ATOM 422 CA PRO A 29 -11.324 -4.377 -0.219 1.00 0.00 C ATOM 423 C PRO A 29 -10.361 -3.708 -1.201 1.00 0.00 C ATOM 424 O PRO A 29 -9.368 -4.284 -1.598 1.00 0.00 O ATOM 425 CB PRO A 29 -11.485 -3.535 1.049 1.00 0.00 C ATOM 426 CG PRO A 29 -10.491 -4.112 2.083 1.00 0.00 C ATOM 427 CD PRO A 29 -10.175 -5.551 1.633 1.00 0.00 C ATOM 0 HA PRO A 29 -12.264 -4.511 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.271 -2.485 0.848 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -12.508 -3.586 1.422 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.583 -3.511 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.924 -4.105 3.083 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -9.101 -5.739 1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.622 -6.285 2.303 1.00 0.00 H new ATOM 435 N ASN A 30 -10.644 -2.498 -1.597 1.00 0.00 N ATOM 436 CA ASN A 30 -9.740 -1.801 -2.553 1.00 0.00 C ATOM 437 C ASN A 30 -9.959 -0.287 -2.461 1.00 0.00 C ATOM 438 O ASN A 30 -10.898 0.245 -3.021 1.00 0.00 O ATOM 439 CB ASN A 30 -10.048 -2.266 -3.979 1.00 0.00 C ATOM 440 CG ASN A 30 -9.618 -3.724 -4.152 1.00 0.00 C ATOM 441 OD1 ASN A 30 -8.529 -4.100 -3.767 1.00 0.00 O ATOM 442 ND2 ASN A 30 -10.435 -4.568 -4.722 1.00 0.00 N ATOM 0 H ASN A 30 -11.460 -1.963 -1.301 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.705 -2.036 -2.304 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.114 -2.165 -4.182 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.525 -1.635 -4.698 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.159 -5.542 -4.844 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.350 -4.253 -5.046 1.00 0.00 H new ATOM 449 N ARG A 31 -9.102 0.412 -1.769 1.00 0.00 N ATOM 450 CA ARG A 31 -9.266 1.890 -1.657 1.00 0.00 C ATOM 451 C ARG A 31 -8.737 2.546 -2.933 1.00 0.00 C ATOM 452 O ARG A 31 -9.112 3.646 -3.287 1.00 0.00 O ATOM 453 CB ARG A 31 -8.482 2.404 -0.450 1.00 0.00 C ATOM 454 CG ARG A 31 -9.463 2.846 0.636 1.00 0.00 C ATOM 455 CD ARG A 31 -8.967 2.371 2.004 1.00 0.00 C ATOM 456 NE ARG A 31 -9.486 1.000 2.278 1.00 0.00 N ATOM 457 CZ ARG A 31 -9.432 0.513 3.488 1.00 0.00 C ATOM 458 NH1 ARG A 31 -9.867 1.220 4.495 1.00 0.00 N ATOM 459 NH2 ARG A 31 -8.943 -0.680 3.692 1.00 0.00 N ATOM 0 H ARG A 31 -8.297 0.025 -1.277 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.320 2.136 -1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.826 1.622 -0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.846 3.239 -0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.561 3.932 0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.452 2.436 0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.877 2.369 2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.300 3.059 2.781 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.883 0.443 1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.249 2.152 4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.825 0.840 5.441 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.602 -1.233 2.905 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.901 -1.059 4.638 1.00 0.00 H new ATOM 473 N CYS A 32 -7.870 1.865 -3.626 1.00 0.00 N ATOM 474 CA CYS A 32 -7.305 2.417 -4.889 1.00 0.00 C ATOM 475 C CYS A 32 -6.643 1.277 -5.658 1.00 0.00 C ATOM 476 O CYS A 32 -6.390 0.219 -5.115 1.00 0.00 O ATOM 477 CB CYS A 32 -6.267 3.496 -4.566 1.00 0.00 C ATOM 478 SG CYS A 32 -5.302 2.993 -3.123 1.00 0.00 S ATOM 0 H CYS A 32 -7.525 0.940 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.097 2.864 -5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.609 3.650 -5.421 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.764 4.446 -4.371 1.00 0.00 H new ATOM 483 N LEU A 33 -6.369 1.467 -6.918 1.00 0.00 N ATOM 484 CA LEU A 33 -5.738 0.377 -7.702 1.00 0.00 C ATOM 485 C LEU A 33 -5.042 0.978 -8.920 1.00 0.00 C ATOM 486 O LEU A 33 -4.894 0.337 -9.939 1.00 0.00 O ATOM 487 CB LEU A 33 -6.821 -0.603 -8.154 1.00 0.00 C ATOM 488 CG LEU A 33 -8.090 0.171 -8.515 1.00 0.00 C ATOM 489 CD1 LEU A 33 -8.808 -0.529 -9.670 1.00 0.00 C ATOM 490 CD2 LEU A 33 -9.017 0.224 -7.299 1.00 0.00 C ATOM 0 H LEU A 33 -6.555 2.327 -7.434 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.005 -0.150 -7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.473 -1.174 -9.015 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.033 -1.319 -7.360 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.822 1.184 -8.816 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.712 0.024 -9.925 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.149 -0.568 -10.538 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.075 -1.543 -9.371 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -9.922 0.775 -7.555 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.282 -0.790 -6.999 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.508 0.724 -6.475 1.00 0.00 H new ATOM 502 N LYS A 34 -4.616 2.209 -8.820 1.00 0.00 N ATOM 503 CA LYS A 34 -3.934 2.860 -9.966 1.00 0.00 C ATOM 504 C LYS A 34 -3.488 4.257 -9.541 1.00 0.00 C ATOM 505 O LYS A 34 -2.383 4.457 -9.076 1.00 0.00 O ATOM 506 CB LYS A 34 -4.911 2.973 -11.138 1.00 0.00 C ATOM 507 CG LYS A 34 -4.599 1.895 -12.172 1.00 0.00 C ATOM 508 CD LYS A 34 -5.902 1.384 -12.792 1.00 0.00 C ATOM 509 CE LYS A 34 -6.426 2.405 -13.805 1.00 0.00 C ATOM 510 NZ LYS A 34 -7.900 2.552 -13.642 1.00 0.00 N ATOM 0 H LYS A 34 -4.714 2.791 -7.988 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.070 2.270 -10.271 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.935 2.864 -10.782 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.835 3.960 -11.593 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.949 2.299 -12.948 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.061 1.072 -11.702 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.731 0.425 -13.282 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.645 1.216 -12.013 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.935 3.367 -13.656 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.192 2.081 -14.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.258 3.245 -14.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.361 1.634 -13.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.112 2.880 -12.678 1.00 0.00 H new ATOM 524 N ASP A 35 -4.347 5.224 -9.694 1.00 0.00 N ATOM 525 CA ASP A 35 -3.990 6.612 -9.298 1.00 0.00 C ATOM 526 C ASP A 35 -5.271 7.432 -9.136 1.00 0.00 C ATOM 527 O ASP A 35 -5.374 8.543 -9.615 1.00 0.00 O ATOM 528 CB ASP A 35 -3.112 7.230 -10.383 1.00 0.00 C ATOM 529 CG ASP A 35 -1.993 8.046 -9.735 1.00 0.00 C ATOM 530 OD1 ASP A 35 -1.659 7.759 -8.597 1.00 0.00 O ATOM 531 OD2 ASP A 35 -1.489 8.946 -10.387 1.00 0.00 O ATOM 0 H ASP A 35 -5.285 5.112 -10.078 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.446 6.604 -8.354 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.688 6.447 -11.011 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.713 7.868 -11.031 1.00 0.00 H new ATOM 536 N THR A 36 -6.254 6.889 -8.468 1.00 0.00 N ATOM 537 CA THR A 36 -7.534 7.632 -8.283 1.00 0.00 C ATOM 538 C THR A 36 -7.988 7.522 -6.828 1.00 0.00 C ATOM 539 O THR A 36 -9.015 6.944 -6.529 1.00 0.00 O ATOM 540 CB THR A 36 -8.607 7.036 -9.197 1.00 0.00 C ATOM 541 OG1 THR A 36 -9.877 7.567 -8.842 1.00 0.00 O ATOM 542 CG2 THR A 36 -8.631 5.513 -9.044 1.00 0.00 C ATOM 0 H THR A 36 -6.225 5.962 -8.042 1.00 0.00 H new ATOM 0 HA THR A 36 -7.381 8.681 -8.535 1.00 0.00 H new ATOM 0 HB THR A 36 -8.380 7.290 -10.232 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.088 7.319 -7.918 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.397 5.094 -9.697 1.00 0.00 H new ATOM 0 HG22 THR A 36 -7.658 5.105 -9.317 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.856 5.255 -8.009 1.00 0.00 H new ATOM 550 N ASP A 37 -7.234 8.073 -5.920 1.00 0.00 N ATOM 551 CA ASP A 37 -7.622 8.003 -4.485 1.00 0.00 C ATOM 552 C ASP A 37 -6.469 8.529 -3.631 1.00 0.00 C ATOM 553 O ASP A 37 -5.506 9.069 -4.138 1.00 0.00 O ATOM 554 CB ASP A 37 -7.927 6.552 -4.108 1.00 0.00 C ATOM 555 CG ASP A 37 -9.405 6.420 -3.737 1.00 0.00 C ATOM 556 OD1 ASP A 37 -9.782 6.929 -2.695 1.00 0.00 O ATOM 557 OD2 ASP A 37 -10.135 5.811 -4.503 1.00 0.00 O ATOM 0 H ASP A 37 -6.364 8.570 -6.110 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.511 8.610 -4.312 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.690 5.891 -4.942 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.302 6.244 -3.270 1.00 0.00 H new ATOM 562 N CYS A 38 -6.554 8.380 -2.338 1.00 0.00 N ATOM 563 CA CYS A 38 -5.455 8.879 -1.463 1.00 0.00 C ATOM 564 C CYS A 38 -5.064 10.290 -1.915 1.00 0.00 C ATOM 565 O CYS A 38 -4.056 10.471 -2.568 1.00 0.00 O ATOM 566 CB CYS A 38 -4.233 7.957 -1.576 1.00 0.00 C ATOM 567 SG CYS A 38 -4.759 6.260 -1.941 1.00 0.00 S ATOM 0 H CYS A 38 -7.333 7.937 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.795 8.895 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.569 8.316 -2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.666 7.977 -0.645 1.00 0.00 H new ATOM 572 N PRO A 39 -5.881 11.249 -1.556 1.00 0.00 N ATOM 573 CA PRO A 39 -5.654 12.660 -1.916 1.00 0.00 C ATOM 574 C PRO A 39 -4.532 13.264 -1.069 1.00 0.00 C ATOM 575 O PRO A 39 -3.879 14.206 -1.471 1.00 0.00 O ATOM 576 CB PRO A 39 -6.999 13.330 -1.616 1.00 0.00 C ATOM 577 CG PRO A 39 -7.724 12.415 -0.601 1.00 0.00 C ATOM 578 CD PRO A 39 -7.100 11.015 -0.753 1.00 0.00 C ATOM 0 HA PRO A 39 -5.343 12.791 -2.952 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -6.853 14.328 -1.204 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -7.588 13.444 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.599 12.787 0.416 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -8.795 12.386 -0.800 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.861 10.578 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -7.781 10.327 -1.254 1.00 0.00 H new ATOM 586 N GLY A 40 -4.294 12.728 0.096 1.00 0.00 N ATOM 587 CA GLY A 40 -3.204 13.278 0.951 1.00 0.00 C ATOM 588 C GLY A 40 -1.855 12.841 0.380 1.00 0.00 C ATOM 589 O GLY A 40 -1.728 12.572 -0.797 1.00 0.00 O ATOM 0 H GLY A 40 -4.803 11.938 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.264 14.366 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.313 12.921 1.975 1.00 0.00 H new ATOM 593 N ILE A 41 -0.845 12.766 1.202 1.00 0.00 N ATOM 594 CA ILE A 41 0.486 12.342 0.693 1.00 0.00 C ATOM 595 C ILE A 41 0.576 10.813 0.719 1.00 0.00 C ATOM 596 O ILE A 41 1.511 10.243 1.244 1.00 0.00 O ATOM 597 CB ILE A 41 1.587 12.949 1.570 1.00 0.00 C ATOM 598 CG1 ILE A 41 2.958 12.616 0.974 1.00 0.00 C ATOM 599 CG2 ILE A 41 1.495 12.378 2.986 1.00 0.00 C ATOM 600 CD1 ILE A 41 4.055 13.204 1.862 1.00 0.00 C ATOM 0 H ILE A 41 -0.885 12.979 2.199 1.00 0.00 H new ATOM 0 HA ILE A 41 0.616 12.691 -0.332 1.00 0.00 H new ATOM 0 HB ILE A 41 1.459 14.031 1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.079 11.536 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.036 13.021 -0.035 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.280 12.813 3.605 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.521 12.618 3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.618 11.296 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.031 12.968 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 41 3.936 14.286 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.980 12.778 2.863 1.00 0.00 H new ATOM 612 N LYS A 42 -0.392 10.141 0.157 1.00 0.00 N ATOM 613 CA LYS A 42 -0.353 8.651 0.152 1.00 0.00 C ATOM 614 C LYS A 42 -0.627 8.124 -1.252 1.00 0.00 C ATOM 615 O LYS A 42 -0.894 8.866 -2.176 1.00 0.00 O ATOM 616 CB LYS A 42 -1.420 8.092 1.096 1.00 0.00 C ATOM 617 CG LYS A 42 -0.935 8.194 2.539 1.00 0.00 C ATOM 618 CD LYS A 42 -1.215 9.599 3.055 1.00 0.00 C ATOM 619 CE LYS A 42 -1.412 9.562 4.572 1.00 0.00 C ATOM 620 NZ LYS A 42 -0.083 9.490 5.244 1.00 0.00 N ATOM 0 H LYS A 42 -1.205 10.557 -0.297 1.00 0.00 H new ATOM 0 HA LYS A 42 0.637 8.335 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.352 8.645 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.632 7.052 0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.442 7.456 3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.132 7.978 2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.387 10.261 2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.105 10.003 2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.950 10.451 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.019 8.700 4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.203 9.130 6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.541 8.850 4.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.341 10.439 5.277 1.00 0.00 H new ATOM 634 N LYS A 43 -0.577 6.835 -1.397 1.00 0.00 N ATOM 635 CA LYS A 43 -0.843 6.200 -2.720 1.00 0.00 C ATOM 636 C LYS A 43 -1.195 4.730 -2.480 1.00 0.00 C ATOM 637 O LYS A 43 -1.153 4.257 -1.369 1.00 0.00 O ATOM 638 CB LYS A 43 0.399 6.308 -3.609 1.00 0.00 C ATOM 639 CG LYS A 43 0.158 7.358 -4.700 1.00 0.00 C ATOM 640 CD LYS A 43 0.759 8.696 -4.267 1.00 0.00 C ATOM 641 CE LYS A 43 -0.262 9.812 -4.502 1.00 0.00 C ATOM 642 NZ LYS A 43 0.192 10.678 -5.629 1.00 0.00 N ATOM 0 H LYS A 43 -0.360 6.180 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.668 6.704 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.266 6.584 -3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.620 5.342 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.608 7.032 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.911 7.470 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.037 8.658 -3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.670 8.897 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.238 9.383 -4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.379 10.408 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.503 11.435 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.114 11.098 -5.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.282 10.105 -6.492 1.00 0.00 H new ATOM 656 N CYS A 44 -1.543 3.990 -3.491 1.00 0.00 N ATOM 657 CA CYS A 44 -1.894 2.562 -3.247 1.00 0.00 C ATOM 658 C CYS A 44 -0.632 1.714 -3.074 1.00 0.00 C ATOM 659 O CYS A 44 0.274 1.738 -3.881 1.00 0.00 O ATOM 660 CB CYS A 44 -2.729 2.016 -4.404 1.00 0.00 C ATOM 661 SG CYS A 44 -4.293 1.367 -3.760 1.00 0.00 S ATOM 0 H CYS A 44 -1.600 4.302 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.478 2.509 -2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.921 2.804 -5.132 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.182 1.229 -4.923 1.00 0.00 H new ATOM 666 N CYS A 45 -0.591 0.954 -2.011 1.00 0.00 N ATOM 667 CA CYS A 45 0.574 0.075 -1.732 1.00 0.00 C ATOM 668 C CYS A 45 0.042 -1.245 -1.167 1.00 0.00 C ATOM 669 O CYS A 45 -1.137 -1.524 -1.245 1.00 0.00 O ATOM 670 CB CYS A 45 1.491 0.750 -0.712 1.00 0.00 C ATOM 671 SG CYS A 45 2.999 1.328 -1.532 1.00 0.00 S ATOM 0 H CYS A 45 -1.333 0.908 -1.313 1.00 0.00 H new ATOM 0 HA CYS A 45 1.145 -0.109 -2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.975 1.589 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.744 0.049 0.083 1.00 0.00 H new ATOM 676 N GLU A 46 0.883 -2.059 -0.594 1.00 0.00 N ATOM 677 CA GLU A 46 0.387 -3.348 -0.031 1.00 0.00 C ATOM 678 C GLU A 46 -0.105 -3.120 1.400 1.00 0.00 C ATOM 679 O GLU A 46 0.289 -2.178 2.057 1.00 0.00 O ATOM 680 CB GLU A 46 1.516 -4.374 -0.019 1.00 0.00 C ATOM 681 CG GLU A 46 0.994 -5.717 -0.532 1.00 0.00 C ATOM 682 CD GLU A 46 2.166 -6.684 -0.717 1.00 0.00 C ATOM 683 OE1 GLU A 46 2.998 -6.753 0.173 1.00 0.00 O ATOM 684 OE2 GLU A 46 2.211 -7.339 -1.745 1.00 0.00 O ATOM 0 H GLU A 46 1.884 -1.891 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.432 -3.719 -0.647 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.340 -4.030 -0.644 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.908 -4.487 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.274 -6.132 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.470 -5.578 -1.478 1.00 0.00 H new ATOM 691 N GLY A 47 -0.965 -3.972 1.888 1.00 0.00 N ATOM 692 CA GLY A 47 -1.476 -3.789 3.276 1.00 0.00 C ATOM 693 C GLY A 47 -1.877 -5.138 3.875 1.00 0.00 C ATOM 694 O GLY A 47 -2.648 -5.198 4.812 1.00 0.00 O ATOM 0 H GLY A 47 -1.334 -4.782 1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.710 -3.322 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.334 -3.117 3.270 1.00 0.00 H new ATOM 698 N SER A 48 -1.374 -6.218 3.335 1.00 0.00 N ATOM 699 CA SER A 48 -1.732 -7.568 3.862 1.00 0.00 C ATOM 700 C SER A 48 -3.077 -8.007 3.260 1.00 0.00 C ATOM 701 O SER A 48 -3.385 -9.180 3.194 1.00 0.00 O ATOM 702 CB SER A 48 -1.843 -7.524 5.388 1.00 0.00 C ATOM 703 OG SER A 48 -3.210 -7.391 5.759 1.00 0.00 O ATOM 0 H SER A 48 -0.727 -6.222 2.547 1.00 0.00 H new ATOM 0 HA SER A 48 -0.954 -8.280 3.585 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.424 -8.433 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.265 -6.688 5.782 1.00 0.00 H new ATOM 0 HG SER A 48 -3.501 -6.467 5.611 1.00 0.00 H new ATOM 709 N CYS A 49 -3.879 -7.068 2.820 1.00 0.00 N ATOM 710 CA CYS A 49 -5.199 -7.413 2.224 1.00 0.00 C ATOM 711 C CYS A 49 -5.459 -6.496 1.024 1.00 0.00 C ATOM 712 O CYS A 49 -5.822 -5.348 1.180 1.00 0.00 O ATOM 713 CB CYS A 49 -6.298 -7.199 3.268 1.00 0.00 C ATOM 714 SG CYS A 49 -7.610 -8.416 3.020 1.00 0.00 S ATOM 0 H CYS A 49 -3.670 -6.070 2.850 1.00 0.00 H new ATOM 0 HA CYS A 49 -5.198 -8.455 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.884 -7.294 4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.702 -6.190 3.184 1.00 0.00 H new ATOM 719 N GLY A 50 -5.270 -6.988 -0.171 1.00 0.00 N ATOM 720 CA GLY A 50 -5.505 -6.131 -1.371 1.00 0.00 C ATOM 721 C GLY A 50 -4.497 -4.980 -1.378 1.00 0.00 C ATOM 722 O GLY A 50 -3.302 -5.183 -1.297 1.00 0.00 O ATOM 0 H GLY A 50 -4.965 -7.941 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.404 -6.723 -2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.522 -5.739 -1.358 1.00 0.00 H new ATOM 726 N MET A 51 -4.975 -3.769 -1.474 1.00 0.00 N ATOM 727 CA MET A 51 -4.059 -2.593 -1.486 1.00 0.00 C ATOM 728 C MET A 51 -4.834 -1.366 -0.996 1.00 0.00 C ATOM 729 O MET A 51 -6.040 -1.295 -1.127 1.00 0.00 O ATOM 730 CB MET A 51 -3.559 -2.350 -2.913 1.00 0.00 C ATOM 731 CG MET A 51 -3.363 -3.692 -3.624 1.00 0.00 C ATOM 732 SD MET A 51 -2.869 -3.401 -5.341 1.00 0.00 S ATOM 733 CE MET A 51 -3.557 -4.923 -6.040 1.00 0.00 C ATOM 0 H MET A 51 -5.967 -3.543 -1.545 1.00 0.00 H new ATOM 0 HA MET A 51 -3.204 -2.777 -0.836 1.00 0.00 H new ATOM 0 HB2 MET A 51 -4.275 -1.738 -3.461 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.619 -1.798 -2.891 1.00 0.00 H new ATOM 0 HG2 MET A 51 -2.602 -4.280 -3.110 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.287 -4.270 -3.593 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.362 -4.951 -7.112 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.091 -5.785 -5.564 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.633 -4.950 -5.866 1.00 0.00 H new ATOM 743 N ALA A 52 -4.164 -0.399 -0.431 1.00 0.00 N ATOM 744 CA ALA A 52 -4.882 0.813 0.064 1.00 0.00 C ATOM 745 C ALA A 52 -3.915 1.998 0.101 1.00 0.00 C ATOM 746 O ALA A 52 -2.811 1.917 -0.384 1.00 0.00 O ATOM 747 CB ALA A 52 -5.426 0.548 1.467 1.00 0.00 C ATOM 0 H ALA A 52 -3.154 -0.394 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.711 1.044 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.950 1.433 1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.116 -0.295 1.436 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.600 0.316 2.140 1.00 0.00 H new ATOM 753 N CYS A 53 -4.316 3.104 0.660 1.00 0.00 N ATOM 754 CA CYS A 53 -3.406 4.277 0.694 1.00 0.00 C ATOM 755 C CYS A 53 -2.370 4.112 1.814 1.00 0.00 C ATOM 756 O CYS A 53 -2.700 3.817 2.946 1.00 0.00 O ATOM 757 CB CYS A 53 -4.227 5.539 0.947 1.00 0.00 C ATOM 758 SG CYS A 53 -5.604 5.612 -0.225 1.00 0.00 S ATOM 0 H CYS A 53 -5.229 3.245 1.092 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.886 4.354 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.606 5.540 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.597 6.422 0.840 1.00 0.00 H new ATOM 763 N PHE A 54 -1.117 4.306 1.497 1.00 0.00 N ATOM 764 CA PHE A 54 -0.041 4.172 2.509 1.00 0.00 C ATOM 765 C PHE A 54 0.842 5.418 2.471 1.00 0.00 C ATOM 766 O PHE A 54 0.696 6.262 1.610 1.00 0.00 O ATOM 767 CB PHE A 54 0.792 2.936 2.179 1.00 0.00 C ATOM 768 CG PHE A 54 -0.017 1.718 2.524 1.00 0.00 C ATOM 769 CD1 PHE A 54 -0.083 1.294 3.852 1.00 0.00 C ATOM 770 CD2 PHE A 54 -0.720 1.028 1.529 1.00 0.00 C ATOM 771 CE1 PHE A 54 -0.847 0.176 4.193 1.00 0.00 C ATOM 772 CE2 PHE A 54 -1.490 -0.089 1.870 1.00 0.00 C ATOM 773 CZ PHE A 54 -1.554 -0.514 3.204 1.00 0.00 C ATOM 0 H PHE A 54 -0.794 4.556 0.562 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.471 4.068 3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.058 2.928 1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.725 2.945 2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.458 1.831 4.617 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.668 1.357 0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.892 -0.155 5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -2.035 -0.623 1.106 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.150 -1.375 3.468 1.00 0.00 H new ATOM 783 N VAL A 55 1.751 5.546 3.396 1.00 0.00 N ATOM 784 CA VAL A 55 2.638 6.744 3.416 1.00 0.00 C ATOM 785 C VAL A 55 3.963 6.419 2.712 1.00 0.00 C ATOM 786 O VAL A 55 4.764 5.672 3.235 1.00 0.00 O ATOM 787 CB VAL A 55 2.921 7.132 4.869 1.00 0.00 C ATOM 788 CG1 VAL A 55 3.608 5.965 5.584 1.00 0.00 C ATOM 789 CG2 VAL A 55 3.841 8.356 4.899 1.00 0.00 C ATOM 0 H VAL A 55 1.919 4.871 4.142 1.00 0.00 H new ATOM 0 HA VAL A 55 2.148 7.569 2.899 1.00 0.00 H new ATOM 0 HB VAL A 55 1.983 7.367 5.372 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.810 6.241 6.619 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.957 5.091 5.562 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.546 5.732 5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.044 8.634 5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.779 8.119 4.397 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.356 9.188 4.388 1.00 0.00 H new ATOM 799 N PRO A 56 4.160 6.986 1.544 1.00 0.00 N ATOM 800 CA PRO A 56 5.385 6.765 0.757 1.00 0.00 C ATOM 801 C PRO A 56 6.510 7.657 1.288 1.00 0.00 C ATOM 802 O PRO A 56 6.489 8.085 2.424 1.00 0.00 O ATOM 803 CB PRO A 56 4.980 7.181 -0.660 1.00 0.00 C ATOM 804 CG PRO A 56 3.778 8.142 -0.506 1.00 0.00 C ATOM 805 CD PRO A 56 3.189 7.895 0.896 1.00 0.00 C ATOM 0 HA PRO A 56 5.754 5.740 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.807 7.673 -1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 56 4.708 6.311 -1.257 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.095 9.179 -0.615 1.00 0.00 H new ATOM 0 HG3 PRO A 56 3.031 7.954 -1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.083 8.826 1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.199 7.443 0.838 1.00 0.00 H new ATOM 813 N GLN A 57 7.489 7.947 0.477 1.00 0.00 N ATOM 814 CA GLN A 57 8.604 8.817 0.943 1.00 0.00 C ATOM 815 C GLN A 57 8.811 9.955 -0.057 1.00 0.00 C ATOM 816 O GLN A 57 9.279 9.680 -1.149 1.00 0.00 O ATOM 817 CB GLN A 57 9.886 7.992 1.053 1.00 0.00 C ATOM 818 CG GLN A 57 9.608 6.719 1.855 1.00 0.00 C ATOM 819 CD GLN A 57 10.885 5.882 1.942 1.00 0.00 C ATOM 820 OE1 GLN A 57 10.829 4.686 2.154 1.00 0.00 O ATOM 821 NE2 GLN A 57 12.043 6.463 1.788 1.00 0.00 N ATOM 822 OXT GLN A 57 8.498 11.084 0.286 1.00 0.00 O ATOM 0 H GLN A 57 7.565 7.620 -0.486 1.00 0.00 H new ATOM 0 HA GLN A 57 8.358 9.232 1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.252 7.735 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.667 8.577 1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.260 6.976 2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.814 6.143 1.379 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.091 7.466 1.610 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.901 5.914 1.845 1.00 0.00 H new