USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= -0.37 (180deg=-1.91!) USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= 0.0862 (180deg=-3.56!) USER MOD Single : A 25 ASN : amide:sc= -3.78! C(o=-3.8!,f=-6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc=-0.00708 (180deg=-0.00708) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -84:sc= 0.146! USER MOD Single : A 50 GLN : amide:sc= -0.0094 X(o=-0.0094,f=0) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -2.31 F(o=-3.1!,f=-2.3) USER MOD Single : A 54 ASN : amide:sc= -1.16 K(o=-1.2,f=-3.3) USER MOD Single : A 55 CYS SG : rot 61:sc= 1.16 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.448 X(o=-0.45,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.579 -6.132 10.978 1.00 0.00 N ATOM 162 CA GLU A 15 -8.650 -4.860 10.280 1.00 0.00 C ATOM 163 C GLU A 15 -7.290 -4.159 10.314 1.00 0.00 C ATOM 164 O GLU A 15 -6.655 -4.078 11.365 1.00 0.00 O ATOM 165 CB GLU A 15 -9.741 -3.968 10.875 1.00 0.00 C ATOM 166 CG GLU A 15 -10.695 -3.468 9.787 1.00 0.00 C ATOM 167 CD GLU A 15 -10.976 -1.973 9.949 1.00 0.00 C ATOM 168 OE1 GLU A 15 -10.023 -1.191 9.744 1.00 0.00 O ATOM 169 OE2 GLU A 15 -12.138 -1.646 10.276 1.00 0.00 O ATOM 0 HA GLU A 15 -8.912 -5.053 9.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.301 -4.524 11.627 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.284 -3.118 11.382 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.262 -3.656 8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.631 -4.025 9.835 1.00 0.00 H new ATOM 174 N VAL A 16 -6.882 -3.671 9.152 1.00 0.00 N ATOM 175 CA VAL A 16 -5.610 -2.980 9.035 1.00 0.00 C ATOM 176 C VAL A 16 -5.653 -1.697 9.869 1.00 0.00 C ATOM 177 O VAL A 16 -6.508 -0.840 9.652 1.00 0.00 O ATOM 178 CB VAL A 16 -5.286 -2.725 7.562 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.261 -1.598 7.414 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.797 -4.004 6.879 1.00 0.00 C ATOM 0 H VAL A 16 -7.411 -3.741 8.282 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.803 -3.597 9.429 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.204 -2.411 7.066 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.048 -1.436 6.357 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.662 -0.682 7.847 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.342 -1.872 7.932 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.574 -3.795 5.833 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.896 -4.361 7.378 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.572 -4.768 6.939 1.00 0.00 H new ATOM 190 N GLU A 17 -4.720 -1.606 10.805 1.00 0.00 N ATOM 191 CA GLU A 17 -4.640 -0.442 11.671 1.00 0.00 C ATOM 192 C GLU A 17 -3.870 0.685 10.978 1.00 0.00 C ATOM 193 O GLU A 17 -4.346 1.817 10.914 1.00 0.00 O ATOM 194 CB GLU A 17 -3.997 -0.801 13.013 1.00 0.00 C ATOM 195 CG GLU A 17 -3.460 0.448 13.714 1.00 0.00 C ATOM 196 CD GLU A 17 -3.016 0.126 15.143 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.564 -0.848 15.701 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.137 0.861 15.643 1.00 0.00 O ATOM 0 H GLU A 17 -4.013 -2.319 10.983 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.653 -0.093 11.872 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.730 -1.294 13.651 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.185 -1.510 12.853 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.619 0.853 13.151 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.231 1.218 13.734 1.00 0.00 H new ATOM 203 N ARG A 18 -2.695 0.335 10.479 1.00 0.00 N ATOM 204 CA ARG A 18 -1.855 1.301 9.793 1.00 0.00 C ATOM 205 C ARG A 18 -0.534 0.655 9.372 1.00 0.00 C ATOM 206 O ARG A 18 -0.192 -0.429 9.842 1.00 0.00 O ATOM 207 CB ARG A 18 -1.562 2.508 10.686 1.00 0.00 C ATOM 208 CG ARG A 18 -0.360 2.240 11.593 1.00 0.00 C ATOM 209 CD ARG A 18 -0.105 3.422 12.531 1.00 0.00 C ATOM 210 NE ARG A 18 -1.292 3.656 13.384 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.357 4.595 14.338 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.305 5.392 14.567 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.475 4.736 15.064 1.00 0.00 N ATOM 0 H ARG A 18 -2.304 -0.605 10.536 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.395 1.639 8.909 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.367 3.384 10.067 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.437 2.736 11.294 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.536 1.338 12.179 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.525 2.057 10.984 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.767 3.221 13.154 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.118 4.317 11.950 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.111 3.066 13.237 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.546 5.284 14.015 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.355 6.107 15.293 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.276 4.129 14.890 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.525 5.451 15.790 1.00 0.00 H new ATOM 224 N ILE A 19 0.174 1.347 8.491 1.00 0.00 N ATOM 225 CA ILE A 19 1.450 0.853 8.003 1.00 0.00 C ATOM 226 C ILE A 19 2.580 1.461 8.836 1.00 0.00 C ATOM 227 O ILE A 19 2.610 2.670 9.060 1.00 0.00 O ATOM 228 CB ILE A 19 1.584 1.114 6.501 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.269 0.826 5.774 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.752 0.320 5.910 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.062 -0.679 5.590 1.00 0.00 C ATOM 0 H ILE A 19 -0.112 2.246 8.103 1.00 0.00 H new ATOM 0 HA ILE A 19 1.512 -0.229 8.123 1.00 0.00 H new ATOM 0 HB ILE A 19 1.806 2.171 6.356 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.563 1.244 6.340 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.272 1.318 4.801 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.826 0.523 4.842 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.679 0.617 6.401 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.584 -0.746 6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.880 -0.856 5.071 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.883 -1.090 5.003 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.035 -1.165 6.566 1.00 0.00 H new ATOM 242 N VAL A 20 3.482 0.594 9.272 1.00 0.00 N ATOM 243 CA VAL A 20 4.612 1.030 10.075 1.00 0.00 C ATOM 244 C VAL A 20 5.899 0.877 9.264 1.00 0.00 C ATOM 245 O VAL A 20 6.919 1.481 9.591 1.00 0.00 O ATOM 246 CB VAL A 20 4.643 0.259 11.396 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.467 1.204 12.587 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.582 -0.844 11.413 1.00 0.00 C ATOM 0 H VAL A 20 3.453 -0.408 9.084 1.00 0.00 H new ATOM 0 HA VAL A 20 4.513 2.085 10.331 1.00 0.00 H new ATOM 0 HB VAL A 20 5.621 -0.214 11.484 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.493 0.630 13.514 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.273 1.937 12.592 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.509 1.718 12.505 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.626 -1.376 12.363 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.594 -0.400 11.291 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.770 -1.542 10.597 1.00 0.00 H new ATOM 258 N ASP A 21 5.810 0.066 8.221 1.00 0.00 N ATOM 259 CA ASP A 21 6.955 -0.175 7.359 1.00 0.00 C ATOM 260 C ASP A 21 6.482 -0.828 6.060 1.00 0.00 C ATOM 261 O ASP A 21 5.318 -1.205 5.938 1.00 0.00 O ATOM 262 CB ASP A 21 7.957 -1.119 8.026 1.00 0.00 C ATOM 263 CG ASP A 21 9.400 -0.985 7.534 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.613 -0.155 6.625 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.256 -1.715 8.078 1.00 0.00 O ATOM 0 H ASP A 21 4.962 -0.433 7.953 1.00 0.00 H new ATOM 0 HA ASP A 21 7.437 0.783 7.163 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.938 -0.943 9.102 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.628 -2.146 7.865 1.00 0.00 H new ATOM 269 N LYS A 22 7.411 -0.945 5.120 1.00 0.00 N ATOM 270 CA LYS A 22 7.103 -1.546 3.835 1.00 0.00 C ATOM 271 C LYS A 22 8.404 -1.967 3.150 1.00 0.00 C ATOM 272 O LYS A 22 9.359 -1.193 3.092 1.00 0.00 O ATOM 273 CB LYS A 22 6.242 -0.602 2.993 1.00 0.00 C ATOM 274 CG LYS A 22 6.094 -1.124 1.562 1.00 0.00 C ATOM 275 CD LYS A 22 6.327 -0.006 0.544 1.00 0.00 C ATOM 276 CE LYS A 22 7.175 -0.501 -0.629 1.00 0.00 C ATOM 277 NZ LYS A 22 8.397 -1.177 -0.137 1.00 0.00 N ATOM 0 H LYS A 22 8.377 -0.633 5.225 1.00 0.00 H new ATOM 0 HA LYS A 22 6.506 -2.448 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.258 -0.498 3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.693 0.390 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.806 -1.931 1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.097 -1.543 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.369 0.361 0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.825 0.834 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.593 -1.190 -1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.449 0.339 -1.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.173 -1.027 -0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.663 -0.783 0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.215 -2.196 -0.039 1.00 0.00 H new ATOM 287 N ARG A 23 8.401 -3.193 2.646 1.00 0.00 N ATOM 288 CA ARG A 23 9.570 -3.726 1.966 1.00 0.00 C ATOM 289 C ARG A 23 9.152 -4.784 0.943 1.00 0.00 C ATOM 290 O ARG A 23 7.989 -5.181 0.894 1.00 0.00 O ATOM 291 CB ARG A 23 10.549 -4.350 2.963 1.00 0.00 C ATOM 292 CG ARG A 23 11.716 -3.403 3.252 1.00 0.00 C ATOM 293 CD ARG A 23 13.003 -3.902 2.593 1.00 0.00 C ATOM 294 NE ARG A 23 14.147 -3.720 3.515 1.00 0.00 N ATOM 295 CZ ARG A 23 14.353 -4.463 4.610 1.00 0.00 C ATOM 296 NH1 ARG A 23 13.494 -5.443 4.927 1.00 0.00 N ATOM 297 NH2 ARG A 23 15.418 -4.228 5.388 1.00 0.00 N ATOM 0 H ARG A 23 7.608 -3.832 2.695 1.00 0.00 H new ATOM 0 HA ARG A 23 10.064 -2.899 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.028 -4.585 3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.929 -5.291 2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.478 -2.405 2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.863 -3.320 4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.902 -4.955 2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.182 -3.357 1.666 1.00 0.00 H new ATOM 0 HE ARG A 23 14.820 -2.983 3.303 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.684 -5.623 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.651 -6.009 5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.072 -3.483 5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.575 -4.794 6.222 1.00 0.00 H new ATOM 308 N LYS A 24 10.124 -5.209 0.148 1.00 0.00 N ATOM 309 CA LYS A 24 9.871 -6.213 -0.872 1.00 0.00 C ATOM 310 C LYS A 24 10.489 -7.543 -0.436 1.00 0.00 C ATOM 311 O LYS A 24 11.474 -7.562 0.299 1.00 0.00 O ATOM 312 CB LYS A 24 10.362 -5.724 -2.236 1.00 0.00 C ATOM 313 CG LYS A 24 9.974 -6.707 -3.342 1.00 0.00 C ATOM 314 CD LYS A 24 9.564 -5.966 -4.616 1.00 0.00 C ATOM 315 CE LYS A 24 10.698 -5.973 -5.644 1.00 0.00 C ATOM 316 NZ LYS A 24 10.318 -6.775 -6.827 1.00 0.00 N ATOM 0 H LYS A 24 11.087 -4.876 0.190 1.00 0.00 H new ATOM 0 HA LYS A 24 8.800 -6.381 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.936 -4.744 -2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.445 -5.603 -2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.813 -7.369 -3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.151 -7.336 -3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.678 -6.434 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.295 -4.938 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.928 -4.952 -5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.602 -6.383 -5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.018 -7.529 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.381 -7.198 -6.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.287 -6.162 -7.667 1.00 0.00 H new ATOM 326 N ASN A 25 9.883 -8.622 -0.907 1.00 0.00 N ATOM 327 CA ASN A 25 10.361 -9.954 -0.576 1.00 0.00 C ATOM 328 C ASN A 25 11.473 -10.349 -1.550 1.00 0.00 C ATOM 329 O ASN A 25 11.647 -9.715 -2.590 1.00 0.00 O ATOM 330 CB ASN A 25 9.239 -10.987 -0.695 1.00 0.00 C ATOM 331 CG ASN A 25 8.811 -11.493 0.684 1.00 0.00 C ATOM 332 OD1 ASN A 25 9.515 -11.351 1.672 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.624 -12.092 0.697 1.00 0.00 N ATOM 0 H ASN A 25 9.065 -8.602 -1.516 1.00 0.00 H new ATOM 0 HA ASN A 25 10.727 -9.936 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.384 -10.543 -1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.575 -11.825 -1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.251 -12.466 1.570 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.086 -12.177 -0.166 1.00 0.00 H new ATOM 339 N LYS A 26 12.196 -11.395 -1.179 1.00 0.00 N ATOM 340 CA LYS A 26 13.287 -11.882 -2.007 1.00 0.00 C ATOM 341 C LYS A 26 12.740 -12.286 -3.378 1.00 0.00 C ATOM 342 O LYS A 26 13.446 -12.204 -4.381 1.00 0.00 O ATOM 343 CB LYS A 26 14.042 -13.004 -1.292 1.00 0.00 C ATOM 344 CG LYS A 26 13.296 -14.335 -1.417 1.00 0.00 C ATOM 345 CD LYS A 26 13.974 -15.249 -2.439 1.00 0.00 C ATOM 346 CE LYS A 26 13.019 -16.347 -2.911 1.00 0.00 C ATOM 347 NZ LYS A 26 13.395 -16.815 -4.264 1.00 0.00 N ATOM 0 H LYS A 26 12.048 -11.919 -0.316 1.00 0.00 H new ATOM 0 HA LYS A 26 14.019 -11.092 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.041 -13.102 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.166 -12.750 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.263 -14.830 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 26 12.264 -14.151 -1.716 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.308 -14.660 -3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.862 -15.700 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.042 -17.183 -2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.997 -15.968 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.737 -17.560 -4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.350 -16.019 -4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.363 -17.195 -4.243 1.00 0.00 H new ATOM 357 N LYS A 27 11.485 -12.713 -3.375 1.00 0.00 N ATOM 358 CA LYS A 27 10.835 -13.129 -4.607 1.00 0.00 C ATOM 359 C LYS A 27 10.512 -11.895 -5.451 1.00 0.00 C ATOM 360 O LYS A 27 10.473 -11.971 -6.678 1.00 0.00 O ATOM 361 CB LYS A 27 9.615 -14.001 -4.301 1.00 0.00 C ATOM 362 CG LYS A 27 9.952 -15.485 -4.444 1.00 0.00 C ATOM 363 CD LYS A 27 9.158 -16.119 -5.588 1.00 0.00 C ATOM 364 CE LYS A 27 7.728 -16.442 -5.150 1.00 0.00 C ATOM 365 NZ LYS A 27 7.133 -17.469 -6.036 1.00 0.00 N ATOM 0 H LYS A 27 10.902 -12.780 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 27 11.505 -13.753 -5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.265 -13.800 -3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.800 -13.743 -4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.020 -15.603 -4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.730 -16.004 -3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.136 -15.440 -6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.655 -17.031 -5.919 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.729 -16.798 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.121 -15.537 -5.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.163 -17.676 -5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.115 -17.115 -7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.703 -18.338 -5.993 1.00 0.00 H new ATOM 375 N GLY A 28 10.290 -10.786 -4.760 1.00 0.00 N ATOM 376 CA GLY A 28 9.972 -9.537 -5.431 1.00 0.00 C ATOM 377 C GLY A 28 8.536 -9.103 -5.129 1.00 0.00 C ATOM 378 O GLY A 28 7.929 -8.370 -5.909 1.00 0.00 O ATOM 0 H GLY A 28 10.324 -10.727 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.666 -8.760 -5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.102 -9.655 -6.507 1.00 0.00 H new ATOM 382 N LYS A 29 8.035 -9.574 -3.997 1.00 0.00 N ATOM 383 CA LYS A 29 6.682 -9.243 -3.583 1.00 0.00 C ATOM 384 C LYS A 29 6.728 -8.098 -2.570 1.00 0.00 C ATOM 385 O LYS A 29 7.570 -8.090 -1.674 1.00 0.00 O ATOM 386 CB LYS A 29 5.959 -10.490 -3.069 1.00 0.00 C ATOM 387 CG LYS A 29 5.936 -11.589 -4.133 1.00 0.00 C ATOM 388 CD LYS A 29 4.610 -11.588 -4.895 1.00 0.00 C ATOM 389 CE LYS A 29 3.678 -12.684 -4.376 1.00 0.00 C ATOM 390 NZ LYS A 29 3.211 -13.538 -5.491 1.00 0.00 N ATOM 0 H LYS A 29 8.541 -10.182 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 29 6.099 -8.892 -4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.456 -10.858 -2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.939 -10.232 -2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.760 -11.442 -4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.087 -12.560 -3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.128 -10.616 -4.791 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.797 -11.739 -5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.199 -13.293 -3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.823 -12.234 -3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.579 -14.277 -5.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.696 -12.956 -6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.029 -13.982 -5.954 1.00 0.00 H new ATOM 400 N THR A 30 5.812 -7.157 -2.746 1.00 0.00 N ATOM 401 CA THR A 30 5.738 -6.008 -1.859 1.00 0.00 C ATOM 402 C THR A 30 4.998 -6.376 -0.572 1.00 0.00 C ATOM 403 O THR A 30 3.919 -6.964 -0.618 1.00 0.00 O ATOM 404 CB THR A 30 5.084 -4.858 -2.628 1.00 0.00 C ATOM 405 OG1 THR A 30 6.090 -4.438 -3.546 1.00 0.00 O ATOM 406 CG2 THR A 30 4.844 -3.628 -1.749 1.00 0.00 C ATOM 0 H THR A 30 5.114 -7.167 -3.490 1.00 0.00 H new ATOM 0 HA THR A 30 6.731 -5.685 -1.546 1.00 0.00 H new ATOM 0 HB THR A 30 4.136 -5.195 -3.048 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.750 -3.695 -4.087 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.378 -2.842 -2.343 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.187 -3.895 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.796 -3.270 -1.356 1.00 0.00 H new ATOM 414 N GLU A 31 5.609 -6.016 0.547 1.00 0.00 N ATOM 415 CA GLU A 31 5.023 -6.301 1.845 1.00 0.00 C ATOM 416 C GLU A 31 5.010 -5.040 2.711 1.00 0.00 C ATOM 417 O GLU A 31 6.025 -4.357 2.834 1.00 0.00 O ATOM 418 CB GLU A 31 5.767 -7.439 2.547 1.00 0.00 C ATOM 419 CG GLU A 31 5.592 -8.757 1.790 1.00 0.00 C ATOM 420 CD GLU A 31 6.196 -9.924 2.573 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.416 -10.147 2.408 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.426 -10.566 3.318 1.00 0.00 O ATOM 0 H GLU A 31 6.505 -5.529 0.581 1.00 0.00 H new ATOM 0 HA GLU A 31 3.993 -6.624 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.827 -7.195 2.620 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.394 -7.548 3.566 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.532 -8.942 1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.069 -8.685 0.812 1.00 0.00 H new ATOM 427 N TYR A 32 3.848 -4.768 3.289 1.00 0.00 N ATOM 428 CA TYR A 32 3.690 -3.601 4.139 1.00 0.00 C ATOM 429 C TYR A 32 3.485 -4.010 5.599 1.00 0.00 C ATOM 430 O TYR A 32 2.617 -4.828 5.902 1.00 0.00 O ATOM 431 CB TYR A 32 2.434 -2.884 3.641 1.00 0.00 C ATOM 432 CG TYR A 32 2.628 -2.127 2.326 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.068 -0.819 2.341 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.365 -2.753 1.124 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.252 -0.107 1.103 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.549 -2.040 -0.114 1.00 0.00 C ATOM 437 CZ TYR A 32 2.984 -0.753 -0.063 1.00 0.00 C ATOM 438 OH TYR A 32 3.157 -0.081 -1.232 1.00 0.00 O ATOM 0 H TYR A 32 3.008 -5.336 3.185 1.00 0.00 H new ATOM 0 HA TYR A 32 4.577 -2.970 4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.637 -3.617 3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.101 -2.183 4.406 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.274 -0.329 3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.021 -3.777 1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.595 0.917 1.101 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.346 -2.517 -1.061 1.00 0.00 H new ATOM 0 HH TYR A 32 2.929 -0.667 -1.983 1.00 0.00 H new ATOM 447 N LEU A 33 4.297 -3.422 6.465 1.00 0.00 N ATOM 448 CA LEU A 33 4.216 -3.715 7.886 1.00 0.00 C ATOM 449 C LEU A 33 2.968 -3.047 8.469 1.00 0.00 C ATOM 450 O LEU A 33 2.901 -1.823 8.561 1.00 0.00 O ATOM 451 CB LEU A 33 5.513 -3.315 8.590 1.00 0.00 C ATOM 452 CG LEU A 33 5.534 -3.494 10.110 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.993 -4.903 10.489 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.387 -2.415 10.778 1.00 0.00 C ATOM 0 H LEU A 33 5.015 -2.744 6.210 1.00 0.00 H new ATOM 0 HA LEU A 33 4.110 -4.788 8.049 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.329 -3.898 8.164 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.718 -2.268 8.364 1.00 0.00 H new ATOM 0 HG LEU A 33 4.516 -3.375 10.482 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.999 -5.004 11.574 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.310 -5.636 10.060 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.998 -5.074 10.103 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.385 -2.566 11.858 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.409 -2.477 10.405 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.976 -1.432 10.548 1.00 0.00 H new ATOM 465 N VAL A 34 2.012 -3.882 8.847 1.00 0.00 N ATOM 466 CA VAL A 34 0.771 -3.388 9.419 1.00 0.00 C ATOM 467 C VAL A 34 0.528 -4.071 10.766 1.00 0.00 C ATOM 468 O VAL A 34 0.852 -5.244 10.939 1.00 0.00 O ATOM 469 CB VAL A 34 -0.380 -3.592 8.430 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.149 -4.838 7.571 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.722 -3.670 9.158 1.00 0.00 C ATOM 0 H VAL A 34 2.071 -4.897 8.769 1.00 0.00 H new ATOM 0 HA VAL A 34 0.837 -2.316 9.604 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.409 -2.727 7.767 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.980 -4.961 6.877 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.779 -4.726 7.010 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.081 -5.716 8.214 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.522 -3.815 8.432 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.709 -4.507 9.856 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.893 -2.743 9.706 1.00 0.00 H new ATOM 481 N ARG A 35 -0.042 -3.306 11.686 1.00 0.00 N ATOM 482 CA ARG A 35 -0.332 -3.822 13.014 1.00 0.00 C ATOM 483 C ARG A 35 -1.690 -4.527 13.023 1.00 0.00 C ATOM 484 O ARG A 35 -2.410 -4.507 12.027 1.00 0.00 O ATOM 485 CB ARG A 35 -0.340 -2.699 14.052 1.00 0.00 C ATOM 486 CG ARG A 35 0.973 -2.667 14.837 1.00 0.00 C ATOM 487 CD ARG A 35 0.710 -2.644 16.344 1.00 0.00 C ATOM 488 NE ARG A 35 1.473 -1.544 16.975 1.00 0.00 N ATOM 489 CZ ARG A 35 1.360 -1.193 18.262 1.00 0.00 C ATOM 490 NH1 ARG A 35 0.515 -1.853 19.066 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.093 -0.181 18.748 1.00 0.00 N ATOM 0 H ARG A 35 -0.311 -2.333 11.538 1.00 0.00 H new ATOM 0 HA ARG A 35 0.452 -4.533 13.273 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.494 -1.741 13.555 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.175 -2.840 14.739 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.574 -3.540 14.582 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.550 -1.788 14.551 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.355 -2.514 16.533 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.998 -3.598 16.786 1.00 0.00 H new ATOM 0 HE ARG A 35 2.126 -1.020 16.393 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.043 -2.623 18.698 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.430 -1.585 20.046 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.737 0.322 18.137 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.007 0.086 19.729 1.00 0.00 H new ATOM 502 N TRP A 36 -1.998 -5.133 14.161 1.00 0.00 N ATOM 503 CA TRP A 36 -3.257 -5.842 14.314 1.00 0.00 C ATOM 504 C TRP A 36 -3.522 -6.017 15.811 1.00 0.00 C ATOM 505 O TRP A 36 -2.621 -5.841 16.629 1.00 0.00 O ATOM 506 CB TRP A 36 -3.234 -7.168 13.551 1.00 0.00 C ATOM 507 CG TRP A 36 -2.493 -7.105 12.214 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.173 -7.199 11.999 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.085 -6.930 10.910 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.873 -7.097 10.655 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.072 -6.929 9.972 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.431 -6.778 10.535 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.300 -6.778 8.599 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.642 -6.628 9.159 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.634 -6.625 8.203 1.00 0.00 C ATOM 0 H TRP A 36 -1.397 -5.147 14.985 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.078 -5.271 13.880 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.767 -7.928 14.178 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.260 -7.490 13.371 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.438 -7.337 12.778 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.058 -7.138 10.240 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.239 -6.777 11.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.491 -6.779 7.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.659 -6.506 8.817 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.879 -6.505 7.158 1.00 0.00 H new ATOM 525 N LYS A 37 -4.763 -6.362 16.122 1.00 0.00 N ATOM 526 CA LYS A 37 -5.158 -6.563 17.507 1.00 0.00 C ATOM 527 C LYS A 37 -4.602 -7.900 18.002 1.00 0.00 C ATOM 528 O LYS A 37 -4.636 -8.895 17.280 1.00 0.00 O ATOM 529 CB LYS A 37 -6.675 -6.435 17.655 1.00 0.00 C ATOM 530 CG LYS A 37 -7.040 -5.248 18.548 1.00 0.00 C ATOM 531 CD LYS A 37 -8.324 -5.527 19.333 1.00 0.00 C ATOM 532 CE LYS A 37 -8.366 -4.708 20.625 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.362 -5.270 21.563 1.00 0.00 N ATOM 0 H LYS A 37 -5.508 -6.507 15.440 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.732 -5.786 18.142 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.131 -6.309 16.673 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.081 -7.353 18.080 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.223 -5.044 19.240 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.170 -4.355 17.937 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.191 -5.286 18.717 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.386 -6.589 19.569 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.381 -4.703 21.091 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.616 -3.672 20.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.377 -4.702 22.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.303 -5.252 21.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.106 -6.251 21.794 1.00 0.00 H new ATOM 543 N GLY A 38 -4.104 -7.879 19.230 1.00 0.00 N ATOM 544 CA GLY A 38 -3.542 -9.077 19.830 1.00 0.00 C ATOM 545 C GLY A 38 -2.028 -9.137 19.620 1.00 0.00 C ATOM 546 O GLY A 38 -1.292 -9.574 20.503 1.00 0.00 O ATOM 0 H GLY A 38 -4.078 -7.051 19.825 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.766 -9.093 20.897 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.009 -9.960 19.393 1.00 0.00 H new ATOM 550 N TYR A 39 -1.608 -8.692 18.444 1.00 0.00 N ATOM 551 CA TYR A 39 -0.194 -8.689 18.107 1.00 0.00 C ATOM 552 C TYR A 39 0.497 -7.438 18.652 1.00 0.00 C ATOM 553 O TYR A 39 0.193 -6.323 18.230 1.00 0.00 O ATOM 554 CB TYR A 39 -0.126 -8.671 16.579 1.00 0.00 C ATOM 555 CG TYR A 39 -0.167 -10.059 15.938 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.553 -11.098 16.493 1.00 0.00 C ATOM 557 CD2 TYR A 39 -0.924 -10.274 14.804 1.00 0.00 C ATOM 558 CE1 TYR A 39 0.513 -12.405 15.889 1.00 0.00 C ATOM 559 CE2 TYR A 39 -0.963 -11.581 14.200 1.00 0.00 C ATOM 560 CZ TYR A 39 -0.242 -12.582 14.772 1.00 0.00 C ATOM 561 OH TYR A 39 -0.279 -13.815 14.202 1.00 0.00 O ATOM 0 H TYR A 39 -2.222 -8.331 17.713 1.00 0.00 H new ATOM 0 HA TYR A 39 0.306 -9.557 18.538 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.958 -8.080 16.195 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.791 -8.167 16.272 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.146 -10.931 17.380 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.487 -9.462 14.369 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.071 -13.227 16.314 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.552 -11.762 13.313 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.859 -13.793 13.412 1.00 0.00 H new ATOM 570 N ASP A 40 1.414 -7.665 19.580 1.00 0.00 N ATOM 571 CA ASP A 40 2.152 -6.570 20.188 1.00 0.00 C ATOM 572 C ASP A 40 2.787 -5.717 19.088 1.00 0.00 C ATOM 573 O ASP A 40 2.607 -5.992 17.902 1.00 0.00 O ATOM 574 CB ASP A 40 3.273 -7.093 21.088 1.00 0.00 C ATOM 575 CG ASP A 40 2.845 -7.449 22.513 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.724 -7.985 22.652 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.649 -7.178 23.431 1.00 0.00 O ATOM 0 H ASP A 40 1.663 -8.591 19.926 1.00 0.00 H new ATOM 0 HA ASP A 40 1.454 -5.984 20.786 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.708 -7.978 20.624 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.059 -6.340 21.138 1.00 0.00 H new ATOM 581 N SER A 41 3.519 -4.700 19.520 1.00 0.00 N ATOM 582 CA SER A 41 4.182 -3.807 18.586 1.00 0.00 C ATOM 583 C SER A 41 5.263 -4.565 17.812 1.00 0.00 C ATOM 584 O SER A 41 5.410 -4.382 16.605 1.00 0.00 O ATOM 585 CB SER A 41 4.794 -2.607 19.312 1.00 0.00 C ATOM 586 OG SER A 41 5.179 -1.575 18.408 1.00 0.00 O ATOM 0 H SER A 41 3.667 -4.475 20.504 1.00 0.00 H new ATOM 0 HA SER A 41 3.437 -3.433 17.884 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.074 -2.211 20.028 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.664 -2.933 19.882 1.00 0.00 H new ATOM 0 HG SER A 41 5.564 -0.827 18.910 1.00 0.00 H new ATOM 591 N GLU A 42 5.989 -5.402 18.539 1.00 0.00 N ATOM 592 CA GLU A 42 7.052 -6.188 17.936 1.00 0.00 C ATOM 593 C GLU A 42 6.483 -7.475 17.334 1.00 0.00 C ATOM 594 O GLU A 42 7.227 -8.302 16.810 1.00 0.00 O ATOM 595 CB GLU A 42 8.150 -6.498 18.954 1.00 0.00 C ATOM 596 CG GLU A 42 7.551 -6.969 20.281 1.00 0.00 C ATOM 597 CD GLU A 42 8.528 -7.876 21.033 1.00 0.00 C ATOM 598 OE1 GLU A 42 9.712 -7.484 21.121 1.00 0.00 O ATOM 599 OE2 GLU A 42 8.070 -8.940 21.500 1.00 0.00 O ATOM 0 H GLU A 42 5.862 -5.553 19.540 1.00 0.00 H new ATOM 0 HA GLU A 42 7.501 -5.602 17.134 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.812 -7.267 18.557 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.758 -5.609 19.121 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.302 -6.106 20.898 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.621 -7.506 20.094 1.00 0.00 H new ATOM 604 N ASP A 43 5.167 -7.603 17.430 1.00 0.00 N ATOM 605 CA ASP A 43 4.490 -8.776 16.901 1.00 0.00 C ATOM 606 C ASP A 43 3.910 -8.447 15.524 1.00 0.00 C ATOM 607 O ASP A 43 3.434 -9.335 14.819 1.00 0.00 O ATOM 608 CB ASP A 43 3.335 -9.200 17.811 1.00 0.00 C ATOM 609 CG ASP A 43 3.373 -10.660 18.266 1.00 0.00 C ATOM 610 OD1 ASP A 43 3.903 -11.483 17.489 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.872 -10.921 19.382 1.00 0.00 O ATOM 0 H ASP A 43 4.552 -6.915 17.865 1.00 0.00 H new ATOM 0 HA ASP A 43 5.217 -9.586 16.837 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.334 -8.560 18.693 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.396 -9.023 17.287 1.00 0.00 H new ATOM 615 N ASP A 44 3.972 -7.169 15.181 1.00 0.00 N ATOM 616 CA ASP A 44 3.460 -6.713 13.901 1.00 0.00 C ATOM 617 C ASP A 44 3.826 -7.729 12.817 1.00 0.00 C ATOM 618 O ASP A 44 4.895 -8.335 12.866 1.00 0.00 O ATOM 619 CB ASP A 44 4.072 -5.366 13.511 1.00 0.00 C ATOM 620 CG ASP A 44 5.529 -5.171 13.934 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.227 -6.201 14.056 1.00 0.00 O ATOM 622 OD2 ASP A 44 5.913 -3.997 14.127 1.00 0.00 O ATOM 0 H ASP A 44 4.369 -6.435 15.768 1.00 0.00 H new ATOM 0 HA ASP A 44 2.379 -6.607 13.990 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.005 -5.253 12.429 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.472 -4.570 13.952 1.00 0.00 H new ATOM 626 N THR A 45 2.918 -7.886 11.865 1.00 0.00 N ATOM 627 CA THR A 45 3.132 -8.818 10.772 1.00 0.00 C ATOM 628 C THR A 45 3.344 -8.062 9.460 1.00 0.00 C ATOM 629 O THR A 45 3.065 -6.868 9.375 1.00 0.00 O ATOM 630 CB THR A 45 1.945 -9.782 10.734 1.00 0.00 C ATOM 631 OG1 THR A 45 0.817 -8.935 10.526 1.00 0.00 O ATOM 632 CG2 THR A 45 1.675 -10.435 12.092 1.00 0.00 C ATOM 0 H THR A 45 2.032 -7.383 11.828 1.00 0.00 H new ATOM 0 HA THR A 45 4.039 -9.403 10.923 1.00 0.00 H new ATOM 0 HB THR A 45 2.131 -10.557 9.990 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.518 -8.571 11.385 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.823 -11.109 12.008 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.554 -10.998 12.406 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.456 -9.663 12.830 1.00 0.00 H new ATOM 640 N TRP A 46 3.835 -8.790 8.468 1.00 0.00 N ATOM 641 CA TRP A 46 4.088 -8.203 7.162 1.00 0.00 C ATOM 642 C TRP A 46 3.068 -8.781 6.178 1.00 0.00 C ATOM 643 O TRP A 46 3.057 -9.985 5.926 1.00 0.00 O ATOM 644 CB TRP A 46 5.535 -8.436 6.728 1.00 0.00 C ATOM 645 CG TRP A 46 6.553 -7.561 7.463 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.075 -7.750 8.683 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.157 -6.346 6.971 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.965 -6.749 9.013 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.017 -5.868 7.938 1.00 0.00 C ATOM 650 CE3 TRP A 46 6.982 -5.672 5.749 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.770 -4.698 7.785 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.741 -4.504 5.612 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.612 -4.010 6.576 1.00 0.00 C ATOM 0 H TRP A 46 4.065 -9.781 8.542 1.00 0.00 H new ATOM 0 HA TRP A 46 3.965 -7.120 7.195 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.788 -9.484 6.890 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.617 -8.250 5.657 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.830 -8.582 9.327 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.489 -6.670 9.885 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.315 -6.027 4.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.437 -4.345 8.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.643 -3.947 4.692 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.164 -3.100 6.393 1.00 0.00 H new ATOM 663 N GLU A 47 2.236 -7.896 5.650 1.00 0.00 N ATOM 664 CA GLU A 47 1.214 -8.304 4.700 1.00 0.00 C ATOM 665 C GLU A 47 1.492 -7.690 3.326 1.00 0.00 C ATOM 666 O GLU A 47 1.823 -6.510 3.225 1.00 0.00 O ATOM 667 CB GLU A 47 -0.181 -7.923 5.198 1.00 0.00 C ATOM 668 CG GLU A 47 -0.516 -8.650 6.501 1.00 0.00 C ATOM 669 CD GLU A 47 -0.249 -10.152 6.376 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.428 -10.667 5.251 1.00 0.00 O ATOM 671 OE2 GLU A 47 0.129 -10.749 7.407 1.00 0.00 O ATOM 0 H GLU A 47 2.248 -6.898 5.861 1.00 0.00 H new ATOM 0 HA GLU A 47 1.246 -9.389 4.605 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.233 -6.846 5.355 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.922 -8.171 4.438 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.080 -8.238 7.315 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.563 -8.483 6.756 1.00 0.00 H new ATOM 676 N PRO A 48 1.346 -8.542 2.276 1.00 0.00 N ATOM 677 CA PRO A 48 1.578 -8.096 0.913 1.00 0.00 C ATOM 678 C PRO A 48 0.420 -7.228 0.415 1.00 0.00 C ATOM 679 O PRO A 48 -0.744 -7.544 0.653 1.00 0.00 O ATOM 680 CB PRO A 48 1.752 -9.372 0.105 1.00 0.00 C ATOM 681 CG PRO A 48 1.154 -10.484 0.951 1.00 0.00 C ATOM 682 CD PRO A 48 0.956 -9.947 2.359 1.00 0.00 C ATOM 0 HA PRO A 48 2.459 -7.460 0.824 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.245 -9.297 -0.857 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.805 -9.562 -0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.203 -10.813 0.531 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.814 -11.351 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.080 -10.052 2.681 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.571 -10.487 3.079 1.00 0.00 H new ATOM 687 N GLU A 49 0.782 -6.149 -0.266 1.00 0.00 N ATOM 688 CA GLU A 49 -0.213 -5.233 -0.798 1.00 0.00 C ATOM 689 C GLU A 49 -1.405 -6.011 -1.359 1.00 0.00 C ATOM 690 O GLU A 49 -2.537 -5.531 -1.320 1.00 0.00 O ATOM 691 CB GLU A 49 0.398 -4.322 -1.865 1.00 0.00 C ATOM 692 CG GLU A 49 -0.277 -2.949 -1.864 1.00 0.00 C ATOM 693 CD GLU A 49 -0.854 -2.621 -3.243 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.577 -3.491 -3.777 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.560 -1.510 -3.732 1.00 0.00 O ATOM 0 H GLU A 49 1.749 -5.890 -0.461 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.568 -4.600 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.466 -4.206 -1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.291 -4.783 -2.847 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.073 -2.931 -1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.445 -2.185 -1.577 1.00 0.00 H new ATOM 700 N GLN A 50 -1.110 -7.200 -1.866 1.00 0.00 N ATOM 701 CA GLN A 50 -2.144 -8.048 -2.433 1.00 0.00 C ATOM 702 C GLN A 50 -3.199 -8.380 -1.375 1.00 0.00 C ATOM 703 O GLN A 50 -4.395 -8.237 -1.620 1.00 0.00 O ATOM 704 CB GLN A 50 -1.542 -9.324 -3.026 1.00 0.00 C ATOM 705 CG GLN A 50 -2.627 -10.205 -3.648 1.00 0.00 C ATOM 706 CD GLN A 50 -2.136 -10.845 -4.948 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.161 -11.580 -4.978 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.861 -10.527 -6.016 1.00 0.00 N ATOM 0 H GLN A 50 -0.170 -7.595 -1.896 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.629 -7.503 -3.243 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.802 -9.064 -3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.020 -9.880 -2.247 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.917 -10.983 -2.942 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.516 -9.607 -3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.665 -9.906 -5.920 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.614 -10.904 -6.931 1.00 0.00 H new ATOM 715 N HIS A 51 -2.716 -8.816 -0.221 1.00 0.00 N ATOM 716 CA HIS A 51 -3.603 -9.168 0.875 1.00 0.00 C ATOM 717 C HIS A 51 -4.262 -7.905 1.429 1.00 0.00 C ATOM 718 O HIS A 51 -5.304 -7.977 2.078 1.00 0.00 O ATOM 719 CB HIS A 51 -2.852 -9.964 1.946 1.00 0.00 C ATOM 720 CG HIS A 51 -2.214 -11.233 1.434 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.986 -11.666 0.160 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -1.730 -12.220 2.274 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.394 -12.852 0.219 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.235 -13.197 1.529 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.723 -8.934 -0.021 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.397 -9.819 0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.079 -9.330 2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.545 -10.216 2.749 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.752 -12.198 3.354 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.089 -13.446 -0.630 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -0.809 -14.057 1.875 1.00 0.00 H new ATOM 731 N LEU A 52 -3.628 -6.774 1.153 1.00 0.00 N ATOM 732 CA LEU A 52 -4.139 -5.496 1.615 1.00 0.00 C ATOM 733 C LEU A 52 -5.074 -4.912 0.554 1.00 0.00 C ATOM 734 O LEU A 52 -4.761 -3.894 -0.062 1.00 0.00 O ATOM 735 CB LEU A 52 -2.989 -4.566 2.000 1.00 0.00 C ATOM 736 CG LEU A 52 -2.138 -5.008 3.192 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.759 -4.346 3.158 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.865 -4.749 4.513 1.00 0.00 C ATOM 0 H LEU A 52 -2.764 -6.717 0.614 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.728 -5.627 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.335 -4.452 1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.402 -3.582 2.219 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.981 -6.084 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.175 -4.678 4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.244 -4.625 2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.874 -3.263 3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.237 -5.073 5.343 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.075 -3.684 4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.802 -5.306 4.528 1.00 0.00 H new ATOM 749 N VAL A 53 -6.204 -5.581 0.373 1.00 0.00 N ATOM 750 CA VAL A 53 -7.186 -5.140 -0.603 1.00 0.00 C ATOM 751 C VAL A 53 -8.053 -4.040 0.013 1.00 0.00 C ATOM 752 O VAL A 53 -8.341 -4.068 1.208 1.00 0.00 O ATOM 753 CB VAL A 53 -8.001 -6.335 -1.101 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.170 -5.876 -1.974 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.114 -7.331 -1.851 1.00 0.00 C ATOM 0 H VAL A 53 -6.461 -6.425 0.886 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.692 -4.714 -1.476 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.413 -6.845 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.733 -6.745 -2.315 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.824 -5.225 -1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.788 -5.330 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.719 -8.170 -2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.658 -6.838 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.332 -7.695 -1.185 1.00 0.00 H new ATOM 765 N ASN A 54 -8.442 -3.096 -0.832 1.00 0.00 N ATOM 766 CA ASN A 54 -9.270 -1.989 -0.386 1.00 0.00 C ATOM 767 C ASN A 54 -8.611 -1.320 0.821 1.00 0.00 C ATOM 768 O ASN A 54 -9.287 -0.676 1.624 1.00 0.00 O ATOM 769 CB ASN A 54 -10.658 -2.474 0.040 1.00 0.00 C ATOM 770 CG ASN A 54 -11.366 -3.190 -1.112 1.00 0.00 C ATOM 771 OD1 ASN A 54 -10.872 -3.272 -2.224 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.548 -3.703 -0.784 1.00 0.00 N ATOM 0 H ASN A 54 -8.199 -3.075 -1.822 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.373 -1.289 -1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.566 -3.149 0.891 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -11.258 -1.626 0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.099 -4.201 -1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -12.903 -3.598 0.166 1.00 0.00 H new ATOM 778 N CYS A 55 -7.302 -1.494 0.913 1.00 0.00 N ATOM 779 CA CYS A 55 -6.544 -0.915 2.010 1.00 0.00 C ATOM 780 C CYS A 55 -5.561 0.102 1.429 1.00 0.00 C ATOM 781 O CYS A 55 -4.805 0.732 2.168 1.00 0.00 O ATOM 782 CB CYS A 55 -5.833 -1.989 2.835 1.00 0.00 C ATOM 783 SG CYS A 55 -7.057 -3.159 3.528 1.00 0.00 S ATOM 0 H CYS A 55 -6.745 -2.028 0.246 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.222 -0.411 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.118 -2.525 2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.266 -1.524 3.641 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.696 -3.743 2.558 1.00 0.00 H new ATOM 788 N GLU A 56 -5.603 0.233 0.111 1.00 0.00 N ATOM 789 CA GLU A 56 -4.725 1.165 -0.576 1.00 0.00 C ATOM 790 C GLU A 56 -4.636 2.481 0.199 1.00 0.00 C ATOM 791 O GLU A 56 -3.565 3.080 0.291 1.00 0.00 O ATOM 792 CB GLU A 56 -5.197 1.405 -2.012 1.00 0.00 C ATOM 793 CG GLU A 56 -4.225 0.787 -3.019 1.00 0.00 C ATOM 794 CD GLU A 56 -4.956 0.353 -4.291 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.372 1.260 -5.044 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.082 -0.875 -4.482 1.00 0.00 O ATOM 0 H GLU A 56 -6.231 -0.290 -0.499 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.728 0.727 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.190 0.976 -2.149 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.285 2.476 -2.196 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.448 1.509 -3.270 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.728 -0.073 -2.570 1.00 0.00 H new ATOM 801 N GLU A 57 -5.774 2.894 0.736 1.00 0.00 N ATOM 802 CA GLU A 57 -5.837 4.128 1.500 1.00 0.00 C ATOM 803 C GLU A 57 -4.645 4.224 2.453 1.00 0.00 C ATOM 804 O GLU A 57 -3.763 5.062 2.268 1.00 0.00 O ATOM 805 CB GLU A 57 -7.159 4.232 2.264 1.00 0.00 C ATOM 806 CG GLU A 57 -7.331 5.625 2.873 1.00 0.00 C ATOM 807 CD GLU A 57 -8.623 5.711 3.689 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.648 5.204 3.182 1.00 0.00 O ATOM 809 OE2 GLU A 57 -8.557 6.282 4.798 1.00 0.00 O ATOM 0 H GLU A 57 -6.660 2.396 0.657 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.789 4.966 0.805 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.990 4.020 1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.188 3.480 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.478 5.855 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.347 6.373 2.080 1.00 0.00 H new ATOM 814 N TYR A 58 -4.655 3.354 3.453 1.00 0.00 N ATOM 815 CA TYR A 58 -3.584 3.331 4.435 1.00 0.00 C ATOM 816 C TYR A 58 -2.215 3.391 3.755 1.00 0.00 C ATOM 817 O TYR A 58 -1.452 4.332 3.970 1.00 0.00 O ATOM 818 CB TYR A 58 -3.717 1.996 5.172 1.00 0.00 C ATOM 819 CG TYR A 58 -5.044 1.825 5.914 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.442 2.767 6.842 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.842 0.729 5.658 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.691 2.605 7.541 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.091 0.568 6.357 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.454 1.513 7.263 1.00 0.00 C ATOM 825 OH TYR A 58 -8.633 1.361 7.924 1.00 0.00 O ATOM 0 H TYR A 58 -5.387 2.660 3.604 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.658 4.188 5.105 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.607 1.184 4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.899 1.904 5.886 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.817 3.625 7.044 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.530 -0.008 4.933 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.015 3.334 8.269 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.725 -0.285 6.165 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.072 0.538 7.624 1.00 0.00 H new ATOM 834 N ILE A 59 -1.945 2.373 2.950 1.00 0.00 N ATOM 835 CA ILE A 59 -0.681 2.298 2.238 1.00 0.00 C ATOM 836 C ILE A 59 -0.378 3.656 1.600 1.00 0.00 C ATOM 837 O ILE A 59 0.697 4.216 1.805 1.00 0.00 O ATOM 838 CB ILE A 59 -0.696 1.140 1.238 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.887 -0.199 1.954 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.561 1.149 0.368 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.353 -1.281 0.978 1.00 0.00 C ATOM 0 H ILE A 59 -2.580 1.594 2.776 1.00 0.00 H new ATOM 0 HA ILE A 59 0.133 2.081 2.930 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.548 1.275 0.572 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.050 -0.503 2.420 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.619 -0.086 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.524 0.315 -0.333 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.614 2.087 -0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.443 1.051 1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.481 -2.222 1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.303 -0.985 0.532 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.608 -1.408 0.193 1.00 0.00 H new ATOM 852 N HIS A 60 -1.346 4.145 0.840 1.00 0.00 N ATOM 853 CA HIS A 60 -1.197 5.427 0.170 1.00 0.00 C ATOM 854 C HIS A 60 -0.679 6.467 1.165 1.00 0.00 C ATOM 855 O HIS A 60 0.406 7.019 0.983 1.00 0.00 O ATOM 856 CB HIS A 60 -2.508 5.847 -0.498 1.00 0.00 C ATOM 857 CG HIS A 60 -2.632 5.404 -1.936 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.275 6.212 -3.002 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.079 4.233 -2.474 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.500 5.546 -4.126 1.00 0.00 C ATOM 861 NE2 HIS A 60 -2.998 4.320 -3.795 1.00 0.00 N ATOM 0 H HIS A 60 -2.237 3.677 0.673 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.461 5.341 -0.630 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.342 5.437 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.595 6.933 -0.454 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.438 3.379 -1.918 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.321 5.910 -5.127 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.264 3.590 -4.455 1.00 0.00 H new ATOM 868 N ASP A 61 -1.477 6.705 2.194 1.00 0.00 N ATOM 869 CA ASP A 61 -1.113 7.670 3.218 1.00 0.00 C ATOM 870 C ASP A 61 0.299 7.364 3.721 1.00 0.00 C ATOM 871 O ASP A 61 1.139 8.259 3.805 1.00 0.00 O ATOM 872 CB ASP A 61 -2.067 7.594 4.412 1.00 0.00 C ATOM 873 CG ASP A 61 -1.953 8.751 5.406 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.414 9.801 4.995 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.406 8.559 6.555 1.00 0.00 O ATOM 0 H ASP A 61 -2.376 6.246 2.342 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.166 8.665 2.777 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.090 7.556 4.038 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.886 6.659 4.943 1.00 0.00 H new ATOM 879 N PHE A 62 0.517 6.097 4.042 1.00 0.00 N ATOM 880 CA PHE A 62 1.813 5.662 4.535 1.00 0.00 C ATOM 881 C PHE A 62 2.918 5.979 3.525 1.00 0.00 C ATOM 882 O PHE A 62 4.016 6.379 3.906 1.00 0.00 O ATOM 883 CB PHE A 62 1.733 4.147 4.727 1.00 0.00 C ATOM 884 CG PHE A 62 3.095 3.451 4.753 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.787 3.354 5.921 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.615 2.927 3.610 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.051 2.707 5.945 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.878 2.281 3.635 1.00 0.00 C ATOM 889 CZ PHE A 62 5.570 2.185 4.802 1.00 0.00 C ATOM 0 H PHE A 62 -0.182 5.358 3.970 1.00 0.00 H new ATOM 0 HA PHE A 62 2.049 6.178 5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.211 3.936 5.660 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.133 3.720 3.923 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.375 3.769 6.829 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.066 3.003 2.683 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.600 2.630 6.872 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.290 1.865 2.727 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.532 1.694 4.821 1.00 0.00 H new ATOM 898 N ASN A 63 2.588 5.789 2.256 1.00 0.00 N ATOM 899 CA ASN A 63 3.539 6.049 1.188 1.00 0.00 C ATOM 900 C ASN A 63 3.822 7.550 1.119 1.00 0.00 C ATOM 901 O ASN A 63 4.953 7.960 0.862 1.00 0.00 O ATOM 902 CB ASN A 63 2.978 5.610 -0.167 1.00 0.00 C ATOM 903 CG ASN A 63 3.683 4.349 -0.669 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.699 4.400 -1.342 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.087 3.216 -0.306 1.00 0.00 N ATOM 0 H ASN A 63 1.675 5.458 1.943 1.00 0.00 H new ATOM 0 HA ASN A 63 4.449 5.487 1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.908 5.422 -0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.101 6.413 -0.893 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.479 2.319 -0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.238 3.245 0.259 1.00 0.00 H new ATOM 911 N ARG A 64 2.776 8.329 1.352 1.00 0.00 N ATOM 912 CA ARG A 64 2.899 9.777 1.319 1.00 0.00 C ATOM 913 C ARG A 64 3.917 10.247 2.361 1.00 0.00 C ATOM 914 O ARG A 64 4.844 10.988 2.038 1.00 0.00 O ATOM 915 CB ARG A 64 1.553 10.451 1.591 1.00 0.00 C ATOM 916 CG ARG A 64 0.489 9.968 0.603 1.00 0.00 C ATOM 917 CD ARG A 64 0.090 11.088 -0.361 1.00 0.00 C ATOM 918 NE ARG A 64 -1.384 11.216 -0.405 1.00 0.00 N ATOM 919 CZ ARG A 64 -2.042 12.037 -1.235 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.362 12.807 -2.095 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.380 12.089 -1.205 1.00 0.00 N ATOM 0 H ARG A 64 1.839 7.985 1.564 1.00 0.00 H new ATOM 0 HA ARG A 64 3.238 10.058 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.233 10.234 2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.662 11.533 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.870 9.116 0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.389 9.622 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.536 12.030 -0.042 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.475 10.875 -1.358 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.933 10.644 0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.343 12.768 -2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.863 13.432 -2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.899 11.504 -0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -3.880 12.714 -1.837 1.00 0.00 H new ATOM 932 N ARG A 65 3.710 9.796 3.589 1.00 0.00 N ATOM 933 CA ARG A 65 4.596 10.161 4.680 1.00 0.00 C ATOM 934 C ARG A 65 6.048 9.845 4.312 1.00 0.00 C ATOM 935 O ARG A 65 6.907 10.725 4.351 1.00 0.00 O ATOM 936 CB ARG A 65 4.230 9.413 5.963 1.00 0.00 C ATOM 937 CG ARG A 65 3.223 10.211 6.794 1.00 0.00 C ATOM 938 CD ARG A 65 1.943 10.478 5.997 1.00 0.00 C ATOM 939 NE ARG A 65 1.130 11.510 6.678 1.00 0.00 N ATOM 940 CZ ARG A 65 1.296 12.829 6.509 1.00 0.00 C ATOM 941 NH1 ARG A 65 2.247 13.285 5.681 1.00 0.00 N ATOM 942 NH2 ARG A 65 0.511 13.693 7.167 1.00 0.00 N ATOM 0 H ARG A 65 2.941 9.180 3.853 1.00 0.00 H new ATOM 0 HA ARG A 65 4.484 11.231 4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.810 8.439 5.713 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.129 9.231 6.551 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.981 9.662 7.704 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.668 11.157 7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 65 2.194 10.808 4.989 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.368 9.557 5.897 1.00 0.00 H new ATOM 0 HE ARG A 65 0.398 11.198 7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 65 2.844 12.628 5.179 1.00 0.00 H new ATOM 0 HH12 ARG A 65 2.373 14.289 5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -0.213 13.347 7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 65 0.637 14.697 7.038 1.00 0.00 H new