USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 355 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 26 LYS NZ :NH3+ 143:sc= -2.29! (180deg=-4.12!) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.452 K(o=-9.1,f=-11) USER MOD Set 1.3: A 30 HIS : no HD1:sc= -6.39! C(o=-9.1!,f=-9.1!) USER MOD Single : A 16 THR OG1 : rot -100:sc= -0.192 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.012 (180deg=-0.21) USER MOD Single : A 24 LYS NZ :NH3+ 177:sc= -0.0176 (180deg=-0.0343) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN :FLIP amide:sc= -1.02 F(o=-3.4!,f=-1) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 171:sc= 0.0275 (180deg=0.0212) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0345 USER MOD Single : A 49 CYS SG : rot -48:sc= 0.991 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 8:sc= 0.766 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 0.635 1.744 1.299 1.00 0.00 N ATOM 187 CA TRP A 15 0.206 0.908 0.184 1.00 0.00 C ATOM 188 C TRP A 15 -0.138 1.758 -1.034 1.00 0.00 C ATOM 189 O TRP A 15 -0.683 2.856 -0.904 1.00 0.00 O ATOM 190 CB TRP A 15 -1.003 0.062 0.589 1.00 0.00 C ATOM 191 CG TRP A 15 -0.671 -1.014 1.577 1.00 0.00 C ATOM 192 CD1 TRP A 15 -0.028 -0.860 2.772 1.00 0.00 C ATOM 193 CD2 TRP A 15 -0.963 -2.410 1.453 1.00 0.00 C ATOM 194 NE1 TRP A 15 0.097 -2.077 3.399 1.00 0.00 N ATOM 195 CE2 TRP A 15 -0.469 -3.043 2.611 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.595 -3.187 0.478 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -0.588 -4.415 2.816 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.711 -4.549 0.684 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.211 -5.151 1.846 1.00 0.00 C ATOM 0 HA TRP A 15 1.031 0.247 -0.080 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.767 0.713 1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.434 -0.394 -0.303 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.330 0.080 3.166 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.540 -2.235 4.304 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.986 -2.732 -0.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.202 -4.882 3.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -2.195 -5.159 -0.064 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.320 -6.217 1.978 1.00 0.00 H new ATOM 210 N THR A 16 0.182 1.246 -2.218 1.00 0.00 N ATOM 211 CA THR A 16 -0.092 1.960 -3.459 1.00 0.00 C ATOM 212 C THR A 16 -1.185 1.264 -4.263 1.00 0.00 C ATOM 213 O THR A 16 -1.682 0.209 -3.869 1.00 0.00 O ATOM 214 CB THR A 16 1.173 2.079 -4.330 1.00 0.00 C ATOM 215 OG1 THR A 16 0.878 2.814 -5.523 1.00 0.00 O ATOM 216 CG2 THR A 16 1.711 0.704 -4.695 1.00 0.00 C ATOM 0 H THR A 16 0.631 0.339 -2.344 1.00 0.00 H new ATOM 0 HA THR A 16 -0.428 2.959 -3.182 1.00 0.00 H new ATOM 0 HB THR A 16 1.934 2.608 -3.756 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.746 2.190 -6.267 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.604 0.814 -5.310 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.962 0.158 -3.785 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.953 0.153 -5.251 1.00 0.00 H new ATOM 224 N ASP A 17 -1.553 1.860 -5.391 1.00 0.00 N ATOM 225 CA ASP A 17 -2.587 1.298 -6.252 1.00 0.00 C ATOM 226 C ASP A 17 -2.322 -0.180 -6.524 1.00 0.00 C ATOM 227 O ASP A 17 -3.111 -1.044 -6.140 1.00 0.00 O ATOM 228 CB ASP A 17 -2.656 2.067 -7.572 1.00 0.00 C ATOM 229 CG ASP A 17 -3.651 1.462 -8.543 1.00 0.00 C ATOM 230 OD1 ASP A 17 -3.319 0.430 -9.164 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.759 2.019 -8.683 1.00 0.00 O ATOM 0 H ASP A 17 -1.150 2.733 -5.731 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.543 1.390 -5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.932 3.102 -7.372 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.668 2.083 -8.032 1.00 0.00 H new ATOM 236 N HIS A 18 -1.206 -0.464 -7.188 1.00 0.00 N ATOM 237 CA HIS A 18 -0.837 -1.837 -7.511 1.00 0.00 C ATOM 238 C HIS A 18 -1.048 -2.754 -6.310 1.00 0.00 C ATOM 239 O HIS A 18 -1.757 -3.755 -6.400 1.00 0.00 O ATOM 240 CB HIS A 18 0.622 -1.902 -7.966 1.00 0.00 C ATOM 241 CG HIS A 18 0.870 -1.225 -9.279 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.297 -1.643 -10.462 1.00 0.00 N ATOM 243 CD2 HIS A 18 1.634 -0.152 -9.592 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.699 -0.859 -11.445 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.511 0.055 -10.944 1.00 0.00 N ATOM 0 H HIS A 18 -0.542 0.239 -7.513 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.479 -2.178 -8.323 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.252 -1.442 -7.205 1.00 0.00 H new ATOM 0 HB3 HIS A 18 0.924 -2.946 -8.042 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.229 0.432 -8.906 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.413 -0.949 -12.482 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.972 0.794 -11.475 1.00 0.00 H new ATOM 253 N GLU A 19 -0.428 -2.403 -5.188 1.00 0.00 N ATOM 254 CA GLU A 19 -0.548 -3.196 -3.970 1.00 0.00 C ATOM 255 C GLU A 19 -1.980 -3.689 -3.781 1.00 0.00 C ATOM 256 O GLU A 19 -2.208 -4.802 -3.305 1.00 0.00 O ATOM 257 CB GLU A 19 -0.115 -2.374 -2.755 1.00 0.00 C ATOM 258 CG GLU A 19 1.391 -2.218 -2.630 1.00 0.00 C ATOM 259 CD GLU A 19 2.062 -3.461 -2.077 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.746 -4.570 -2.556 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.903 -3.323 -1.164 1.00 0.00 O ATOM 0 H GLU A 19 0.162 -1.576 -5.097 1.00 0.00 H new ATOM 0 HA GLU A 19 0.107 -4.062 -4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.570 -1.385 -2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.499 -2.847 -1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.811 -1.988 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.612 -1.371 -1.981 1.00 0.00 H new ATOM 268 N LYS A 20 -2.942 -2.853 -4.156 1.00 0.00 N ATOM 269 CA LYS A 20 -4.352 -3.202 -4.030 1.00 0.00 C ATOM 270 C LYS A 20 -4.690 -4.421 -4.882 1.00 0.00 C ATOM 271 O LYS A 20 -5.001 -5.490 -4.357 1.00 0.00 O ATOM 272 CB LYS A 20 -5.230 -2.018 -4.442 1.00 0.00 C ATOM 273 CG LYS A 20 -4.906 -0.734 -3.701 1.00 0.00 C ATOM 274 CD LYS A 20 -5.775 0.418 -4.177 1.00 0.00 C ATOM 275 CE LYS A 20 -7.149 0.386 -3.524 1.00 0.00 C ATOM 276 NZ LYS A 20 -7.086 0.746 -2.080 1.00 0.00 N ATOM 0 H LYS A 20 -2.771 -1.928 -4.550 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.548 -3.446 -2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.117 -1.848 -5.513 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.275 -2.274 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.052 -0.883 -2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.855 -0.483 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.284 1.364 -3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.885 0.369 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.813 1.078 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.579 -0.610 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.038 0.994 -1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.725 -0.063 -1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.451 1.560 -1.952 1.00 0.00 H new ATOM 290 N GLU A 21 -4.625 -4.253 -6.199 1.00 0.00 N ATOM 291 CA GLU A 21 -4.923 -5.341 -7.123 1.00 0.00 C ATOM 292 C GLU A 21 -4.055 -6.560 -6.827 1.00 0.00 C ATOM 293 O GLU A 21 -4.436 -7.693 -7.122 1.00 0.00 O ATOM 294 CB GLU A 21 -4.708 -4.886 -8.568 1.00 0.00 C ATOM 295 CG GLU A 21 -3.277 -5.054 -9.052 1.00 0.00 C ATOM 296 CD GLU A 21 -2.950 -6.489 -9.418 1.00 0.00 C ATOM 297 OE1 GLU A 21 -3.891 -7.258 -9.704 1.00 0.00 O ATOM 298 OE2 GLU A 21 -1.752 -6.842 -9.418 1.00 0.00 O ATOM 0 H GLU A 21 -4.369 -3.375 -6.650 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.968 -5.620 -6.990 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.372 -5.452 -9.221 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.992 -3.837 -8.656 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.114 -4.415 -9.920 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.592 -4.716 -8.274 1.00 0.00 H new ATOM 305 N ILE A 22 -2.886 -6.318 -6.242 1.00 0.00 N ATOM 306 CA ILE A 22 -1.964 -7.396 -5.905 1.00 0.00 C ATOM 307 C ILE A 22 -2.561 -8.321 -4.851 1.00 0.00 C ATOM 308 O ILE A 22 -2.712 -9.523 -5.077 1.00 0.00 O ATOM 309 CB ILE A 22 -0.621 -6.846 -5.389 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.198 -6.271 -6.546 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.158 -7.939 -4.673 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.358 -5.411 -6.095 1.00 0.00 C ATOM 0 H ILE A 22 -2.555 -5.386 -5.992 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.789 -7.960 -6.821 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.822 -6.045 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.579 -7.092 -7.154 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.457 -5.678 -7.185 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.105 -7.535 -4.314 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.424 -8.306 -3.828 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.352 -8.760 -5.364 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.894 -5.037 -6.967 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.982 -4.570 -5.512 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.034 -6.005 -5.481 1.00 0.00 H new ATOM 324 N PHE A 23 -2.901 -7.754 -3.698 1.00 0.00 N ATOM 325 CA PHE A 23 -3.483 -8.530 -2.608 1.00 0.00 C ATOM 326 C PHE A 23 -4.615 -9.417 -3.116 1.00 0.00 C ATOM 327 O PHE A 23 -4.520 -10.644 -3.081 1.00 0.00 O ATOM 328 CB PHE A 23 -4.004 -7.595 -1.513 1.00 0.00 C ATOM 329 CG PHE A 23 -4.255 -8.288 -0.204 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.453 -8.943 0.030 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.292 -8.285 0.792 1.00 0.00 C ATOM 332 CE1 PHE A 23 -5.687 -9.580 1.234 1.00 0.00 C ATOM 333 CE2 PHE A 23 -3.519 -8.923 1.998 1.00 0.00 C ATOM 334 CZ PHE A 23 -4.718 -9.571 2.218 1.00 0.00 C ATOM 0 H PHE A 23 -2.784 -6.761 -3.494 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.704 -9.169 -2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.283 -6.792 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.930 -7.131 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.213 -8.956 -0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.353 -7.778 0.625 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.627 -10.084 1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.760 -8.914 2.766 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.898 -10.070 3.159 1.00 0.00 H new ATOM 344 N LYS A 24 -5.687 -8.788 -3.586 1.00 0.00 N ATOM 345 CA LYS A 24 -6.838 -9.519 -4.102 1.00 0.00 C ATOM 346 C LYS A 24 -6.397 -10.630 -5.050 1.00 0.00 C ATOM 347 O LYS A 24 -6.696 -11.804 -4.828 1.00 0.00 O ATOM 348 CB LYS A 24 -7.791 -8.566 -4.825 1.00 0.00 C ATOM 349 CG LYS A 24 -9.017 -9.253 -5.402 1.00 0.00 C ATOM 350 CD LYS A 24 -8.768 -9.741 -6.819 1.00 0.00 C ATOM 351 CE LYS A 24 -10.065 -10.134 -7.509 1.00 0.00 C ATOM 352 NZ LYS A 24 -9.891 -10.268 -8.982 1.00 0.00 N ATOM 0 H LYS A 24 -5.782 -7.773 -3.620 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.358 -9.971 -3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.113 -7.791 -4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.251 -8.068 -5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.294 -10.096 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.859 -8.561 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.272 -8.958 -7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.093 -10.596 -6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.423 -11.078 -7.098 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.829 -9.385 -7.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.784 -10.586 -9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.623 -9.348 -9.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.145 -10.964 -9.181 1.00 0.00 H new ATOM 366 N ASP A 25 -5.684 -10.253 -6.105 1.00 0.00 N ATOM 367 CA ASP A 25 -5.200 -11.217 -7.085 1.00 0.00 C ATOM 368 C ASP A 25 -4.559 -12.418 -6.396 1.00 0.00 C ATOM 369 O ASP A 25 -4.859 -13.568 -6.720 1.00 0.00 O ATOM 370 CB ASP A 25 -4.192 -10.557 -8.028 1.00 0.00 C ATOM 371 CG ASP A 25 -4.864 -9.809 -9.162 1.00 0.00 C ATOM 372 OD1 ASP A 25 -5.856 -9.098 -8.898 1.00 0.00 O ATOM 373 OD2 ASP A 25 -4.399 -9.936 -10.314 1.00 0.00 O ATOM 0 H ASP A 25 -5.428 -9.286 -6.303 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.054 -11.566 -7.665 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.567 -9.867 -7.461 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.532 -11.320 -8.441 1.00 0.00 H new ATOM 378 N LYS A 26 -3.674 -12.144 -5.443 1.00 0.00 N ATOM 379 CA LYS A 26 -2.990 -13.200 -4.707 1.00 0.00 C ATOM 380 C LYS A 26 -3.988 -14.069 -3.950 1.00 0.00 C ATOM 381 O LYS A 26 -3.887 -15.297 -3.956 1.00 0.00 O ATOM 382 CB LYS A 26 -1.979 -12.595 -3.729 1.00 0.00 C ATOM 383 CG LYS A 26 -0.896 -11.773 -4.405 1.00 0.00 C ATOM 384 CD LYS A 26 0.330 -12.613 -4.718 1.00 0.00 C ATOM 385 CE LYS A 26 0.139 -13.427 -5.988 1.00 0.00 C ATOM 386 NZ LYS A 26 -0.410 -14.781 -5.702 1.00 0.00 N ATOM 0 H LYS A 26 -3.414 -11.198 -5.162 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.461 -13.826 -5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.509 -11.965 -3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.512 -13.398 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.287 -11.342 -5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.613 -10.942 -3.759 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.199 -11.964 -4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.536 -13.283 -3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.535 -12.897 -6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.094 -13.524 -6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.076 -15.051 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.368 -15.470 -5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.906 -14.769 -4.788 1.00 0.00 H new ATOM 400 N PHE A 27 -4.952 -13.427 -3.299 1.00 0.00 N ATOM 401 CA PHE A 27 -5.969 -14.141 -2.538 1.00 0.00 C ATOM 402 C PHE A 27 -6.507 -15.330 -3.330 1.00 0.00 C ATOM 403 O PHE A 27 -6.368 -16.480 -2.915 1.00 0.00 O ATOM 404 CB PHE A 27 -7.117 -13.200 -2.168 1.00 0.00 C ATOM 405 CG PHE A 27 -8.115 -13.811 -1.227 1.00 0.00 C ATOM 406 CD1 PHE A 27 -7.764 -14.101 0.082 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.403 -14.094 -1.650 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.680 -14.663 0.951 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.323 -14.655 -0.785 1.00 0.00 C ATOM 410 CZ PHE A 27 -9.961 -14.941 0.516 1.00 0.00 C ATOM 0 H PHE A 27 -5.050 -12.412 -3.284 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.506 -14.514 -1.624 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.705 -12.299 -1.713 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.630 -12.891 -3.079 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.763 -13.885 0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.692 -13.874 -2.667 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.395 -14.884 1.969 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.325 -14.870 -1.127 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.678 -15.381 1.193 1.00 0.00 H new ATOM 420 N ILE A 28 -7.121 -15.042 -4.473 1.00 0.00 N ATOM 421 CA ILE A 28 -7.679 -16.085 -5.324 1.00 0.00 C ATOM 422 C ILE A 28 -6.767 -17.306 -5.366 1.00 0.00 C ATOM 423 O ILE A 28 -7.162 -18.403 -4.968 1.00 0.00 O ATOM 424 CB ILE A 28 -7.908 -15.578 -6.760 1.00 0.00 C ATOM 425 CG1 ILE A 28 -8.876 -14.394 -6.758 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.437 -16.701 -7.640 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.719 -13.483 -7.956 1.00 0.00 C ATOM 0 H ILE A 28 -7.244 -14.095 -4.831 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.639 -16.366 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.954 -15.242 -7.167 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.898 -14.771 -6.730 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.725 -13.813 -5.848 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.594 -16.327 -8.652 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.714 -17.517 -7.662 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.382 -17.065 -7.237 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.437 -12.666 -7.888 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.708 -13.077 -7.974 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -8.899 -14.049 -8.870 1.00 0.00 H new ATOM 439 N GLN A 29 -5.545 -17.108 -5.850 1.00 0.00 N ATOM 440 CA GLN A 29 -4.576 -18.194 -5.943 1.00 0.00 C ATOM 441 C GLN A 29 -4.598 -19.054 -4.683 1.00 0.00 C ATOM 442 O GLN A 29 -4.656 -20.281 -4.758 1.00 0.00 O ATOM 443 CB GLN A 29 -3.170 -17.632 -6.168 1.00 0.00 C ATOM 444 CG GLN A 29 -2.856 -17.344 -7.627 1.00 0.00 C ATOM 445 CD GLN A 29 -3.607 -16.140 -8.159 1.00 0.00 C ATOM 446 OE1 GLN A 29 -4.823 -16.188 -8.349 1.00 0.00 O ATOM 447 NE2 GLN A 29 -2.886 -15.052 -8.402 1.00 0.00 N ATOM 0 H GLN A 29 -5.203 -16.207 -6.183 1.00 0.00 H new ATOM 0 HA GLN A 29 -4.850 -18.820 -6.792 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.059 -16.713 -5.593 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -2.438 -18.341 -5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.785 -17.177 -7.738 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.106 -18.218 -8.228 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.881 -15.057 -8.230 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.337 -14.211 -8.761 1.00 0.00 H new ATOM 456 N HIS A 30 -4.550 -18.399 -3.526 1.00 0.00 N ATOM 457 CA HIS A 30 -4.565 -19.104 -2.249 1.00 0.00 C ATOM 458 C HIS A 30 -5.446 -18.377 -1.238 1.00 0.00 C ATOM 459 O HIS A 30 -5.076 -17.340 -0.689 1.00 0.00 O ATOM 460 CB HIS A 30 -3.144 -19.240 -1.701 1.00 0.00 C ATOM 461 CG HIS A 30 -2.242 -18.110 -2.090 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.629 -18.024 -3.322 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.851 -17.013 -1.400 1.00 0.00 C ATOM 464 CE1 HIS A 30 -0.900 -16.924 -3.373 1.00 0.00 C ATOM 465 NE2 HIS A 30 -1.017 -16.292 -2.220 1.00 0.00 N ATOM 0 H HIS A 30 -4.500 -17.383 -3.447 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.978 -20.099 -2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.187 -19.302 -0.614 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.714 -20.176 -2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.141 -16.753 -0.393 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.308 -16.597 -4.215 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.562 -15.412 -1.977 1.00 0.00 H new ATOM 473 N PRO A 31 -6.641 -18.934 -0.985 1.00 0.00 N ATOM 474 CA PRO A 31 -7.599 -18.354 -0.039 1.00 0.00 C ATOM 475 C PRO A 31 -7.129 -18.472 1.407 1.00 0.00 C ATOM 476 O PRO A 31 -6.350 -19.363 1.747 1.00 0.00 O ATOM 477 CB PRO A 31 -8.863 -19.189 -0.260 1.00 0.00 C ATOM 478 CG PRO A 31 -8.370 -20.492 -0.790 1.00 0.00 C ATOM 479 CD PRO A 31 -7.147 -20.170 -1.603 1.00 0.00 C ATOM 0 HA PRO A 31 -7.742 -17.286 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.416 -19.324 0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.539 -18.705 -0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.130 -21.178 0.022 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.130 -20.977 -1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.411 -20.973 -1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.391 -20.022 -2.655 1.00 0.00 H new ATOM 487 N LYS A 32 -7.607 -17.568 2.254 1.00 0.00 N ATOM 488 CA LYS A 32 -7.237 -17.569 3.665 1.00 0.00 C ATOM 489 C LYS A 32 -5.765 -17.927 3.841 1.00 0.00 C ATOM 490 O LYS A 32 -5.395 -18.629 4.781 1.00 0.00 O ATOM 491 CB LYS A 32 -8.110 -18.559 4.440 1.00 0.00 C ATOM 492 CG LYS A 32 -9.596 -18.262 4.347 1.00 0.00 C ATOM 493 CD LYS A 32 -10.383 -19.014 5.408 1.00 0.00 C ATOM 494 CE LYS A 32 -11.641 -18.259 5.808 1.00 0.00 C ATOM 495 NZ LYS A 32 -11.382 -17.292 6.911 1.00 0.00 N ATOM 0 H LYS A 32 -8.252 -16.824 1.988 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.398 -16.565 4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.925 -19.565 4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.811 -18.551 5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.762 -17.191 4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.962 -18.538 3.358 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.654 -20.000 5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.756 -19.169 6.286 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.035 -17.726 4.943 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.407 -18.969 6.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.264 -16.798 7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.030 -17.803 7.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.670 -16.598 6.605 1.00 0.00 H new ATOM 509 N ASN A 33 -4.929 -17.438 2.931 1.00 0.00 N ATOM 510 CA ASN A 33 -3.496 -17.705 2.987 1.00 0.00 C ATOM 511 C ASN A 33 -2.696 -16.411 2.870 1.00 0.00 C ATOM 512 O ASN A 33 -2.266 -16.031 1.781 1.00 0.00 O ATOM 513 CB ASN A 33 -3.093 -18.670 1.871 1.00 0.00 C ATOM 514 CG ASN A 33 -1.899 -19.527 2.250 1.00 0.00 C ATOM 515 OD1 ASN A 33 -0.796 -18.879 2.607 1.00 0.00 O flip ATOM 516 ND2 ASN A 33 -1.969 -20.756 2.222 1.00 0.00 N flip ATOM 0 H ASN A 33 -5.219 -16.855 2.146 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.274 -18.162 3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.938 -19.315 1.630 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.858 -18.102 0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.838 -21.211 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.158 -21.319 2.480 1.00 0.00 H new ATOM 523 N PHE A 34 -2.499 -15.740 4.000 1.00 0.00 N ATOM 524 CA PHE A 34 -1.751 -14.488 4.025 1.00 0.00 C ATOM 525 C PHE A 34 -0.249 -14.752 3.975 1.00 0.00 C ATOM 526 O PHE A 34 0.458 -14.220 3.120 1.00 0.00 O ATOM 527 CB PHE A 34 -2.098 -13.688 5.281 1.00 0.00 C ATOM 528 CG PHE A 34 -3.570 -13.434 5.442 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.371 -14.339 6.121 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.152 -12.292 4.916 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.725 -14.108 6.271 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.506 -12.056 5.063 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.293 -12.965 5.742 1.00 0.00 C ATOM 0 H PHE A 34 -2.847 -16.042 4.910 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.030 -13.908 3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.732 -14.224 6.156 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.574 -12.733 5.250 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.932 -15.234 6.537 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.540 -11.578 4.385 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.339 -14.821 6.802 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.948 -11.162 4.648 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.351 -12.783 5.859 1.00 0.00 H new ATOM 543 N GLY A 35 0.233 -15.578 4.900 1.00 0.00 N ATOM 544 CA GLY A 35 1.647 -15.898 4.945 1.00 0.00 C ATOM 545 C GLY A 35 2.270 -15.969 3.565 1.00 0.00 C ATOM 546 O GLY A 35 3.426 -15.587 3.376 1.00 0.00 O ATOM 0 H GLY A 35 -0.332 -16.031 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.168 -15.145 5.537 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.784 -16.853 5.452 1.00 0.00 H new ATOM 550 N LEU A 36 1.504 -16.462 2.597 1.00 0.00 N ATOM 551 CA LEU A 36 1.988 -16.584 1.226 1.00 0.00 C ATOM 552 C LEU A 36 1.896 -15.250 0.495 1.00 0.00 C ATOM 553 O LEU A 36 2.879 -14.773 -0.074 1.00 0.00 O ATOM 554 CB LEU A 36 1.185 -17.647 0.474 1.00 0.00 C ATOM 555 CG LEU A 36 1.913 -18.354 -0.670 1.00 0.00 C ATOM 556 CD1 LEU A 36 2.950 -19.325 -0.125 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.920 -19.080 -1.566 1.00 0.00 C ATOM 0 H LEU A 36 0.546 -16.783 2.736 1.00 0.00 H new ATOM 0 HA LEU A 36 3.035 -16.886 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.858 -18.401 1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.287 -17.178 0.072 1.00 0.00 H new ATOM 0 HG LEU A 36 2.428 -17.601 -1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.457 -19.818 -0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.679 -18.780 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.457 -20.073 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.456 -19.577 -2.375 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.376 -19.822 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.216 -18.362 -1.985 1.00 0.00 H new ATOM 569 N ILE A 37 0.710 -14.649 0.516 1.00 0.00 N ATOM 570 CA ILE A 37 0.491 -13.368 -0.143 1.00 0.00 C ATOM 571 C ILE A 37 1.601 -12.378 0.198 1.00 0.00 C ATOM 572 O ILE A 37 2.118 -11.684 -0.677 1.00 0.00 O ATOM 573 CB ILE A 37 -0.866 -12.757 0.253 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.010 -13.665 -0.198 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.017 -11.368 -0.350 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.341 -13.323 0.435 1.00 0.00 C ATOM 0 H ILE A 37 -0.113 -15.029 0.983 1.00 0.00 H new ATOM 0 HA ILE A 37 0.495 -13.559 -1.216 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.904 -12.668 1.339 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.106 -13.603 -1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.758 -14.698 0.041 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.981 -10.949 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.217 -10.724 0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.961 -11.435 -1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.105 -14.008 0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.262 -13.413 1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.616 -12.301 0.175 1.00 0.00 H new ATOM 588 N ALA A 38 1.963 -12.321 1.476 1.00 0.00 N ATOM 589 CA ALA A 38 3.014 -11.418 1.932 1.00 0.00 C ATOM 590 C ALA A 38 4.288 -11.604 1.115 1.00 0.00 C ATOM 591 O ALA A 38 4.968 -10.635 0.779 1.00 0.00 O ATOM 592 CB ALA A 38 3.294 -11.641 3.410 1.00 0.00 C ATOM 0 H ALA A 38 1.545 -12.889 2.213 1.00 0.00 H new ATOM 0 HA ALA A 38 2.669 -10.394 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.080 -10.961 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.387 -11.452 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.615 -12.670 3.568 1.00 0.00 H new ATOM 598 N SER A 39 4.607 -12.856 0.801 1.00 0.00 N ATOM 599 CA SER A 39 5.804 -13.168 0.028 1.00 0.00 C ATOM 600 C SER A 39 5.878 -12.307 -1.229 1.00 0.00 C ATOM 601 O SER A 39 6.907 -11.694 -1.515 1.00 0.00 O ATOM 602 CB SER A 39 5.817 -14.649 -0.353 1.00 0.00 C ATOM 603 OG SER A 39 5.881 -15.472 0.799 1.00 0.00 O ATOM 0 H SER A 39 4.054 -13.670 1.070 1.00 0.00 H new ATOM 0 HA SER A 39 6.674 -12.951 0.647 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.921 -14.888 -0.925 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.671 -14.854 -0.998 1.00 0.00 H new ATOM 0 HG SER A 39 5.886 -16.414 0.528 1.00 0.00 H new ATOM 609 N TYR A 40 4.781 -12.266 -1.977 1.00 0.00 N ATOM 610 CA TYR A 40 4.721 -11.483 -3.205 1.00 0.00 C ATOM 611 C TYR A 40 4.829 -9.991 -2.905 1.00 0.00 C ATOM 612 O TYR A 40 5.470 -9.243 -3.644 1.00 0.00 O ATOM 613 CB TYR A 40 3.420 -11.771 -3.956 1.00 0.00 C ATOM 614 CG TYR A 40 3.371 -13.149 -4.575 1.00 0.00 C ATOM 615 CD1 TYR A 40 3.192 -14.280 -3.788 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.501 -13.321 -5.948 1.00 0.00 C ATOM 617 CE1 TYR A 40 3.147 -15.542 -4.349 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.456 -14.578 -6.518 1.00 0.00 C ATOM 619 CZ TYR A 40 3.279 -15.686 -5.714 1.00 0.00 C ATOM 620 OH TYR A 40 3.234 -16.941 -6.278 1.00 0.00 O ATOM 0 H TYR A 40 3.921 -12.766 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 40 5.565 -11.772 -3.831 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.581 -11.661 -3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.290 -11.025 -4.740 1.00 0.00 H new ATOM 0 HD1 TYR A 40 3.086 -14.171 -2.719 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.640 -12.456 -6.580 1.00 0.00 H new ATOM 0 HE1 TYR A 40 3.009 -16.411 -3.722 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.559 -14.694 -7.587 1.00 0.00 H new ATOM 0 HH TYR A 40 3.341 -16.867 -7.249 1.00 0.00 H new ATOM 630 N LEU A 41 4.199 -9.566 -1.816 1.00 0.00 N ATOM 631 CA LEU A 41 4.223 -8.163 -1.416 1.00 0.00 C ATOM 632 C LEU A 41 5.657 -7.655 -1.301 1.00 0.00 C ATOM 633 O LEU A 41 6.606 -8.368 -1.623 1.00 0.00 O ATOM 634 CB LEU A 41 3.497 -7.980 -0.082 1.00 0.00 C ATOM 635 CG LEU A 41 1.976 -7.848 -0.159 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.371 -7.818 1.236 1.00 0.00 C ATOM 637 CD2 LEU A 41 1.587 -6.601 -0.939 1.00 0.00 C ATOM 0 H LEU A 41 3.665 -10.173 -1.194 1.00 0.00 H new ATOM 0 HA LEU A 41 3.711 -7.583 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.736 -8.829 0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.895 -7.090 0.406 1.00 0.00 H new ATOM 0 HG LEU A 41 1.582 -8.718 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.288 -7.724 1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.619 -8.741 1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.772 -6.968 1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.501 -6.524 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.994 -5.720 -0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.988 -6.665 -1.951 1.00 0.00 H new ATOM 649 N GLU A 42 5.805 -6.418 -0.839 1.00 0.00 N ATOM 650 CA GLU A 42 7.123 -5.814 -0.681 1.00 0.00 C ATOM 651 C GLU A 42 7.264 -5.165 0.693 1.00 0.00 C ATOM 652 O GLU A 42 6.754 -4.070 0.929 1.00 0.00 O ATOM 653 CB GLU A 42 7.368 -4.774 -1.776 1.00 0.00 C ATOM 654 CG GLU A 42 6.137 -3.952 -2.120 1.00 0.00 C ATOM 655 CD GLU A 42 5.303 -4.584 -3.218 1.00 0.00 C ATOM 656 OE1 GLU A 42 4.520 -5.508 -2.912 1.00 0.00 O ATOM 657 OE2 GLU A 42 5.432 -4.153 -4.383 1.00 0.00 O ATOM 0 H GLU A 42 5.029 -5.814 -0.568 1.00 0.00 H new ATOM 0 HA GLU A 42 7.868 -6.605 -0.768 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.165 -4.103 -1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.719 -5.281 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.524 -3.831 -1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.446 -2.954 -2.432 1.00 0.00 H new ATOM 664 N ARG A 43 7.958 -5.850 1.596 1.00 0.00 N ATOM 665 CA ARG A 43 8.164 -5.342 2.947 1.00 0.00 C ATOM 666 C ARG A 43 6.834 -5.189 3.680 1.00 0.00 C ATOM 667 O ARG A 43 6.567 -4.158 4.298 1.00 0.00 O ATOM 668 CB ARG A 43 8.891 -3.997 2.904 1.00 0.00 C ATOM 669 CG ARG A 43 10.335 -4.100 2.439 1.00 0.00 C ATOM 670 CD ARG A 43 11.277 -4.365 3.603 1.00 0.00 C ATOM 671 NE ARG A 43 12.663 -4.046 3.268 1.00 0.00 N ATOM 672 CZ ARG A 43 13.454 -4.851 2.569 1.00 0.00 C ATOM 673 NH1 ARG A 43 12.999 -6.017 2.131 1.00 0.00 N ATOM 674 NH2 ARG A 43 14.704 -4.490 2.305 1.00 0.00 N ATOM 0 H ARG A 43 8.387 -6.758 1.417 1.00 0.00 H new ATOM 0 HA ARG A 43 8.777 -6.062 3.488 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.351 -3.323 2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 43 8.869 -3.550 3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.426 -4.902 1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.624 -3.176 1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.966 -3.772 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 43 11.206 -5.413 3.895 1.00 0.00 H new ATOM 0 HE ARG A 43 13.044 -3.156 3.589 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.039 -6.297 2.331 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.609 -6.633 1.594 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.057 -3.593 2.639 1.00 0.00 H new ATOM 0 HH22 ARG A 43 15.311 -5.109 1.768 1.00 0.00 H new ATOM 688 N LYS A 44 6.001 -6.222 3.605 1.00 0.00 N ATOM 689 CA LYS A 44 4.699 -6.205 4.261 1.00 0.00 C ATOM 690 C LYS A 44 4.559 -7.380 5.223 1.00 0.00 C ATOM 691 O LYS A 44 4.030 -8.431 4.861 1.00 0.00 O ATOM 692 CB LYS A 44 3.580 -6.249 3.218 1.00 0.00 C ATOM 693 CG LYS A 44 3.586 -5.064 2.268 1.00 0.00 C ATOM 694 CD LYS A 44 3.211 -3.776 2.981 1.00 0.00 C ATOM 695 CE LYS A 44 3.038 -2.626 2.001 1.00 0.00 C ATOM 696 NZ LYS A 44 4.323 -1.920 1.742 1.00 0.00 N ATOM 0 H LYS A 44 6.205 -7.082 3.096 1.00 0.00 H new ATOM 0 HA LYS A 44 4.619 -5.280 4.832 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.670 -7.168 2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.619 -6.288 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.575 -4.959 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.886 -5.247 1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.285 -3.923 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.983 -3.523 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.637 -3.007 1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.308 -1.919 2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.197 -1.246 0.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.616 -1.407 2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.055 -2.613 1.487 1.00 0.00 H new ATOM 710 N SER A 45 5.034 -7.194 6.450 1.00 0.00 N ATOM 711 CA SER A 45 4.963 -8.240 7.464 1.00 0.00 C ATOM 712 C SER A 45 3.627 -8.973 7.396 1.00 0.00 C ATOM 713 O SER A 45 2.626 -8.423 6.939 1.00 0.00 O ATOM 714 CB SER A 45 5.158 -7.641 8.859 1.00 0.00 C ATOM 715 OG SER A 45 6.210 -6.691 8.864 1.00 0.00 O ATOM 0 H SER A 45 5.472 -6.329 6.766 1.00 0.00 H new ATOM 0 HA SER A 45 5.761 -8.956 7.268 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.233 -7.166 9.187 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.378 -8.436 9.572 1.00 0.00 H new ATOM 0 HG SER A 45 6.313 -6.322 9.766 1.00 0.00 H new ATOM 721 N VAL A 46 3.620 -10.222 7.853 1.00 0.00 N ATOM 722 CA VAL A 46 2.409 -11.032 7.845 1.00 0.00 C ATOM 723 C VAL A 46 1.273 -10.330 8.580 1.00 0.00 C ATOM 724 O VAL A 46 0.208 -10.066 8.021 1.00 0.00 O ATOM 725 CB VAL A 46 2.650 -12.408 8.492 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.395 -12.892 9.203 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.103 -13.417 7.446 1.00 0.00 C ATOM 0 H VAL A 46 4.440 -10.694 8.233 1.00 0.00 H new ATOM 0 HA VAL A 46 2.130 -11.173 6.801 1.00 0.00 H new ATOM 0 HB VAL A 46 3.442 -12.307 9.234 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.585 -13.866 9.654 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.120 -12.180 9.981 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.580 -12.978 8.484 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.269 -14.384 7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.335 -13.516 6.679 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.031 -13.074 6.988 1.00 0.00 H new ATOM 737 N PRO A 47 1.502 -10.018 9.865 1.00 0.00 N ATOM 738 CA PRO A 47 0.510 -9.341 10.705 1.00 0.00 C ATOM 739 C PRO A 47 0.294 -7.890 10.290 1.00 0.00 C ATOM 740 O PRO A 47 -0.577 -7.204 10.826 1.00 0.00 O ATOM 741 CB PRO A 47 1.124 -9.411 12.105 1.00 0.00 C ATOM 742 CG PRO A 47 2.591 -9.523 11.871 1.00 0.00 C ATOM 743 CD PRO A 47 2.748 -10.303 10.596 1.00 0.00 C ATOM 0 HA PRO A 47 -0.473 -9.807 10.632 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.883 -8.522 12.688 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.745 -10.269 12.661 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.049 -8.538 11.785 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.081 -10.030 12.702 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.625 -9.982 10.034 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.865 -11.369 10.789 1.00 0.00 H new ATOM 751 N ASP A 48 1.090 -7.427 9.333 1.00 0.00 N ATOM 752 CA ASP A 48 0.985 -6.057 8.845 1.00 0.00 C ATOM 753 C ASP A 48 -0.100 -5.942 7.778 1.00 0.00 C ATOM 754 O ASP A 48 -0.928 -5.031 7.816 1.00 0.00 O ATOM 755 CB ASP A 48 2.326 -5.590 8.278 1.00 0.00 C ATOM 756 CG ASP A 48 3.200 -4.931 9.328 1.00 0.00 C ATOM 757 OD1 ASP A 48 3.217 -5.419 10.477 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.867 -3.929 8.999 1.00 0.00 O ATOM 0 H ASP A 48 1.816 -7.981 8.879 1.00 0.00 H new ATOM 0 HA ASP A 48 0.713 -5.418 9.685 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.854 -6.443 7.853 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.148 -4.887 7.464 1.00 0.00 H new ATOM 763 N CYS A 49 -0.088 -6.870 6.828 1.00 0.00 N ATOM 764 CA CYS A 49 -1.070 -6.872 5.749 1.00 0.00 C ATOM 765 C CYS A 49 -2.480 -7.066 6.297 1.00 0.00 C ATOM 766 O CYS A 49 -3.445 -6.518 5.765 1.00 0.00 O ATOM 767 CB CYS A 49 -0.746 -7.974 4.739 1.00 0.00 C ATOM 768 SG CYS A 49 -0.903 -9.650 5.399 1.00 0.00 S ATOM 0 H CYS A 49 0.590 -7.630 6.783 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.025 -5.905 5.248 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.408 -7.870 3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.272 -7.832 4.376 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.290 -9.725 6.543 1.00 0.00 H new ATOM 774 N VAL A 50 -2.592 -7.852 7.364 1.00 0.00 N ATOM 775 CA VAL A 50 -3.883 -8.121 7.984 1.00 0.00 C ATOM 776 C VAL A 50 -4.737 -6.859 8.042 1.00 0.00 C ATOM 777 O VAL A 50 -5.915 -6.875 7.683 1.00 0.00 O ATOM 778 CB VAL A 50 -3.717 -8.680 9.409 1.00 0.00 C ATOM 779 CG1 VAL A 50 -5.073 -8.861 10.074 1.00 0.00 C ATOM 780 CG2 VAL A 50 -2.949 -9.993 9.379 1.00 0.00 C ATOM 0 H VAL A 50 -1.803 -8.313 7.817 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.382 -8.867 7.365 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.144 -7.963 9.997 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.935 -9.257 11.080 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.582 -7.899 10.129 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.675 -9.557 9.490 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.841 -10.374 10.394 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.493 -10.719 8.775 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -1.962 -9.828 8.946 1.00 0.00 H new ATOM 790 N LEU A 51 -4.136 -5.764 8.496 1.00 0.00 N ATOM 791 CA LEU A 51 -4.841 -4.491 8.601 1.00 0.00 C ATOM 792 C LEU A 51 -5.632 -4.200 7.330 1.00 0.00 C ATOM 793 O LEU A 51 -6.840 -3.968 7.378 1.00 0.00 O ATOM 794 CB LEU A 51 -3.849 -3.357 8.869 1.00 0.00 C ATOM 795 CG LEU A 51 -3.470 -3.130 10.333 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.602 -4.270 10.843 1.00 0.00 C ATOM 797 CD2 LEU A 51 -2.754 -1.797 10.497 1.00 0.00 C ATOM 0 H LEU A 51 -3.162 -5.732 8.797 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.540 -4.559 9.434 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.938 -3.557 8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.270 -2.432 8.476 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.384 -3.104 10.926 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.342 -4.091 11.886 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.150 -5.209 10.761 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.691 -4.328 10.247 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.491 -1.651 11.545 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.847 -1.794 9.892 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.410 -0.989 10.172 1.00 0.00 H new ATOM 809 N TYR A 52 -4.943 -4.216 6.194 1.00 0.00 N ATOM 810 CA TYR A 52 -5.581 -3.954 4.910 1.00 0.00 C ATOM 811 C TYR A 52 -6.881 -4.741 4.776 1.00 0.00 C ATOM 812 O TYR A 52 -7.922 -4.188 4.422 1.00 0.00 O ATOM 813 CB TYR A 52 -4.634 -4.314 3.763 1.00 0.00 C ATOM 814 CG TYR A 52 -5.248 -4.137 2.393 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.407 -2.872 1.840 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.668 -5.233 1.651 1.00 0.00 C ATOM 817 CE1 TYR A 52 -5.968 -2.705 0.589 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.229 -5.076 0.398 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.377 -3.810 -0.129 1.00 0.00 C ATOM 820 OH TYR A 52 -6.936 -3.649 -1.376 1.00 0.00 O ATOM 0 H TYR A 52 -3.943 -4.408 6.137 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.815 -2.890 4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.739 -3.695 3.834 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.315 -5.350 3.878 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.086 -2.005 2.398 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.554 -6.226 2.061 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -6.086 -1.715 0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.550 -5.940 -0.165 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.168 -4.526 -1.746 1.00 0.00 H new ATOM 830 N TYR A 53 -6.812 -6.036 5.063 1.00 0.00 N ATOM 831 CA TYR A 53 -7.983 -6.902 4.974 1.00 0.00 C ATOM 832 C TYR A 53 -9.142 -6.335 5.787 1.00 0.00 C ATOM 833 O TYR A 53 -10.269 -6.240 5.300 1.00 0.00 O ATOM 834 CB TYR A 53 -7.640 -8.309 5.464 1.00 0.00 C ATOM 835 CG TYR A 53 -8.855 -9.168 5.736 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.696 -9.563 4.703 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.161 -9.584 7.026 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.807 -10.347 4.947 1.00 0.00 C ATOM 839 CE2 TYR A 53 -10.269 -10.369 7.279 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.090 -10.748 6.236 1.00 0.00 C ATOM 841 OH TYR A 53 -12.195 -11.530 6.483 1.00 0.00 O ATOM 0 H TYR A 53 -5.959 -6.510 5.359 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.288 -6.953 3.929 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.016 -8.802 4.719 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.048 -8.233 6.376 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -9.477 -9.252 3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.522 -9.289 7.845 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -11.451 -10.644 4.132 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.492 -10.685 8.288 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.250 -11.725 7.442 1.00 0.00 H new ATOM 851 N TYR A 54 -8.857 -5.960 7.029 1.00 0.00 N ATOM 852 CA TYR A 54 -9.875 -5.405 7.913 1.00 0.00 C ATOM 853 C TYR A 54 -10.557 -4.201 7.269 1.00 0.00 C ATOM 854 O TYR A 54 -11.785 -4.115 7.232 1.00 0.00 O ATOM 855 CB TYR A 54 -9.254 -4.998 9.250 1.00 0.00 C ATOM 856 CG TYR A 54 -9.195 -6.125 10.257 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.145 -7.034 10.251 1.00 0.00 C ATOM 858 CD2 TYR A 54 -10.190 -6.280 11.214 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.087 -8.066 11.169 1.00 0.00 C ATOM 860 CE2 TYR A 54 -10.140 -7.307 12.137 1.00 0.00 C ATOM 861 CZ TYR A 54 -9.087 -8.198 12.110 1.00 0.00 C ATOM 862 OH TYR A 54 -9.034 -9.222 13.026 1.00 0.00 O ATOM 0 H TYR A 54 -7.929 -6.030 7.447 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.626 -6.175 8.089 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.245 -4.626 9.074 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.829 -4.174 9.672 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.360 -6.933 9.516 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -11.017 -5.586 11.237 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.264 -8.765 11.150 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.921 -7.412 12.876 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.813 -9.172 13.618 1.00 0.00 H new ATOM 872 N LEU A 55 -9.751 -3.274 6.763 1.00 0.00 N ATOM 873 CA LEU A 55 -10.274 -2.073 6.120 1.00 0.00 C ATOM 874 C LEU A 55 -11.121 -2.433 4.904 1.00 0.00 C ATOM 875 O LEU A 55 -12.303 -2.092 4.834 1.00 0.00 O ATOM 876 CB LEU A 55 -9.125 -1.155 5.702 1.00 0.00 C ATOM 877 CG LEU A 55 -8.642 -0.160 6.759 1.00 0.00 C ATOM 878 CD1 LEU A 55 -7.680 -0.835 7.725 1.00 0.00 C ATOM 879 CD2 LEU A 55 -7.982 1.042 6.099 1.00 0.00 C ATOM 0 H LEU A 55 -8.733 -3.331 6.785 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.906 -1.550 6.838 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.280 -1.776 5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -9.436 -0.595 4.820 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.506 0.190 7.323 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.346 -0.113 8.470 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.185 -1.663 8.223 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.818 -1.214 7.175 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.645 1.739 6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.127 0.710 5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.701 1.539 5.448 1.00 0.00 H new ATOM 891 N THR A 56 -10.511 -3.126 3.947 1.00 0.00 N ATOM 892 CA THR A 56 -11.209 -3.533 2.734 1.00 0.00 C ATOM 893 C THR A 56 -12.537 -4.204 3.064 1.00 0.00 C ATOM 894 O THR A 56 -13.590 -3.798 2.570 1.00 0.00 O ATOM 895 CB THR A 56 -10.354 -4.498 1.891 1.00 0.00 C ATOM 896 OG1 THR A 56 -9.882 -5.575 2.708 1.00 0.00 O ATOM 897 CG2 THR A 56 -9.172 -3.771 1.269 1.00 0.00 C ATOM 0 H THR A 56 -9.534 -3.417 3.989 1.00 0.00 H new ATOM 0 HA THR A 56 -11.396 -2.627 2.157 1.00 0.00 H new ATOM 0 HB THR A 56 -10.977 -4.896 1.090 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.303 -5.524 3.591 1.00 0.00 H new ATOM 0 HG21 THR A 56 -8.583 -4.473 0.679 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.535 -2.970 0.625 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.549 -3.348 2.057 1.00 0.00 H new