USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=11 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+ -151:sc= -0.0459 (180deg=-0.351) USER MOD Set 1.2: A 29 GLN : amide:sc= -2.37! C(o=-2.4!,f=-2.3!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0428 USER MOD Single : A 18 HIS : no HD1:sc= -0.0603 X(o=-0.06,f=6.8e-05) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0693) USER MOD Single : A 30 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-5.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 39 SER OG : rot 52:sc= 1.21 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot -62:sc= 0.801 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 -61:sc= 0.431 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -2.370 2.004 0.277 1.00 0.00 N ATOM 187 CA TRP A 15 -2.053 1.014 -0.745 1.00 0.00 C ATOM 188 C TRP A 15 -2.305 1.573 -2.141 1.00 0.00 C ATOM 189 O TRP A 15 -3.431 1.935 -2.482 1.00 0.00 O ATOM 190 CB TRP A 15 -2.883 -0.253 -0.531 1.00 0.00 C ATOM 191 CG TRP A 15 -2.454 -1.049 0.664 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.487 -0.649 1.970 1.00 0.00 C ATOM 193 CD2 TRP A 15 -1.927 -2.380 0.663 1.00 0.00 C ATOM 194 NE1 TRP A 15 -2.012 -1.652 2.780 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.663 -2.725 2.003 1.00 0.00 C ATOM 196 CE3 TRP A 15 -1.655 -3.315 -0.339 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.138 -3.963 2.363 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.134 -4.544 0.020 1.00 0.00 C ATOM 199 CH2 TRP A 15 -0.881 -4.859 1.362 1.00 0.00 C ATOM 0 HA TRP A 15 -0.995 0.765 -0.660 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.931 0.023 -0.418 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.813 -0.879 -1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.835 0.313 2.315 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.932 -1.605 3.796 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -1.848 -3.082 -1.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.941 -4.207 3.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.918 -5.274 -0.746 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.475 -5.828 1.611 1.00 0.00 H new ATOM 210 N THR A 16 -1.249 1.639 -2.946 1.00 0.00 N ATOM 211 CA THR A 16 -1.356 2.154 -4.306 1.00 0.00 C ATOM 212 C THR A 16 -2.152 1.204 -5.193 1.00 0.00 C ATOM 213 O THR A 16 -2.580 0.138 -4.749 1.00 0.00 O ATOM 214 CB THR A 16 0.033 2.379 -4.932 1.00 0.00 C ATOM 215 OG1 THR A 16 0.952 1.391 -4.455 1.00 0.00 O ATOM 216 CG2 THR A 16 0.557 3.769 -4.599 1.00 0.00 C ATOM 0 H THR A 16 -0.310 1.342 -2.680 1.00 0.00 H new ATOM 0 HA THR A 16 -1.877 3.109 -4.242 1.00 0.00 H new ATOM 0 HB THR A 16 -0.062 2.292 -6.014 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.832 1.541 -4.859 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.539 3.906 -5.051 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.130 4.520 -4.989 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.637 3.878 -3.517 1.00 0.00 H new ATOM 224 N ASP A 17 -2.348 1.595 -6.447 1.00 0.00 N ATOM 225 CA ASP A 17 -3.092 0.778 -7.397 1.00 0.00 C ATOM 226 C ASP A 17 -2.241 -0.387 -7.893 1.00 0.00 C ATOM 227 O ASP A 17 -2.734 -1.281 -8.582 1.00 0.00 O ATOM 228 CB ASP A 17 -3.555 1.628 -8.581 1.00 0.00 C ATOM 229 CG ASP A 17 -4.616 2.638 -8.189 1.00 0.00 C ATOM 230 OD1 ASP A 17 -5.577 2.247 -7.494 1.00 0.00 O ATOM 231 OD2 ASP A 17 -4.485 3.817 -8.577 1.00 0.00 O ATOM 0 H ASP A 17 -2.001 2.475 -6.830 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.966 0.375 -6.886 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.698 2.152 -9.006 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.949 0.976 -9.361 1.00 0.00 H new ATOM 236 N HIS A 18 -0.960 -0.370 -7.540 1.00 0.00 N ATOM 237 CA HIS A 18 -0.040 -1.425 -7.950 1.00 0.00 C ATOM 238 C HIS A 18 0.136 -2.456 -6.838 1.00 0.00 C ATOM 239 O HIS A 18 0.589 -3.573 -7.081 1.00 0.00 O ATOM 240 CB HIS A 18 1.317 -0.830 -8.327 1.00 0.00 C ATOM 241 CG HIS A 18 2.052 -1.624 -9.363 1.00 0.00 C ATOM 242 ND1 HIS A 18 2.382 -1.119 -10.604 1.00 0.00 N ATOM 243 CD2 HIS A 18 2.523 -2.892 -9.337 1.00 0.00 C ATOM 244 CE1 HIS A 18 3.022 -2.044 -11.296 1.00 0.00 C ATOM 245 NE2 HIS A 18 3.121 -3.130 -10.550 1.00 0.00 N ATOM 0 H HIS A 18 -0.535 0.362 -6.971 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.465 -1.924 -8.821 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.170 0.185 -8.696 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.934 -0.757 -7.431 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.443 -3.588 -8.515 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.400 -1.932 -12.301 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.569 -4.003 -10.830 1.00 0.00 H new ATOM 253 N GLU A 19 -0.226 -2.070 -5.618 1.00 0.00 N ATOM 254 CA GLU A 19 -0.106 -2.961 -4.469 1.00 0.00 C ATOM 255 C GLU A 19 -1.469 -3.520 -4.070 1.00 0.00 C ATOM 256 O GLU A 19 -1.611 -4.715 -3.812 1.00 0.00 O ATOM 257 CB GLU A 19 0.521 -2.221 -3.286 1.00 0.00 C ATOM 258 CG GLU A 19 1.985 -1.874 -3.491 1.00 0.00 C ATOM 259 CD GLU A 19 2.695 -1.545 -2.192 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.849 -2.457 -1.353 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.096 -0.376 -2.015 1.00 0.00 O ATOM 0 H GLU A 19 -0.604 -1.148 -5.400 1.00 0.00 H new ATOM 0 HA GLU A 19 0.540 -3.793 -4.751 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.039 -1.304 -3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.424 -2.836 -2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.489 -2.711 -3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.061 -1.023 -4.168 1.00 0.00 H new ATOM 268 N LYS A 20 -2.469 -2.647 -4.022 1.00 0.00 N ATOM 269 CA LYS A 20 -3.821 -3.051 -3.656 1.00 0.00 C ATOM 270 C LYS A 20 -4.381 -4.052 -4.661 1.00 0.00 C ATOM 271 O LYS A 20 -5.370 -4.731 -4.388 1.00 0.00 O ATOM 272 CB LYS A 20 -4.737 -1.827 -3.575 1.00 0.00 C ATOM 273 CG LYS A 20 -4.963 -1.146 -4.913 1.00 0.00 C ATOM 274 CD LYS A 20 -6.165 -1.728 -5.639 1.00 0.00 C ATOM 275 CE LYS A 20 -6.436 -0.997 -6.944 1.00 0.00 C ATOM 276 NZ LYS A 20 -7.705 -1.448 -7.580 1.00 0.00 N ATOM 0 H LYS A 20 -2.368 -1.654 -4.232 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.778 -3.530 -2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.700 -2.131 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.307 -1.107 -2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.113 -0.078 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.074 -1.256 -5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.992 -2.785 -5.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.044 -1.666 -4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.485 0.076 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.607 -1.162 -7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.853 -0.926 -8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.649 -2.466 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.500 -1.267 -6.935 1.00 0.00 H new ATOM 290 N GLU A 21 -3.741 -4.138 -5.823 1.00 0.00 N ATOM 291 CA GLU A 21 -4.176 -5.057 -6.868 1.00 0.00 C ATOM 292 C GLU A 21 -3.555 -6.438 -6.672 1.00 0.00 C ATOM 293 O GLU A 21 -4.041 -7.431 -7.213 1.00 0.00 O ATOM 294 CB GLU A 21 -3.804 -4.510 -8.247 1.00 0.00 C ATOM 295 CG GLU A 21 -2.307 -4.476 -8.505 1.00 0.00 C ATOM 296 CD GLU A 21 -1.965 -4.606 -9.976 1.00 0.00 C ATOM 297 OE1 GLU A 21 -1.833 -5.752 -10.454 1.00 0.00 O ATOM 298 OE2 GLU A 21 -1.830 -3.563 -10.650 1.00 0.00 O ATOM 0 H GLU A 21 -2.920 -3.583 -6.064 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.260 -5.152 -6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.282 -5.122 -9.012 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.205 -3.501 -8.349 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.897 -3.541 -8.122 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.828 -5.284 -7.952 1.00 0.00 H new ATOM 305 N ILE A 22 -2.479 -6.490 -5.895 1.00 0.00 N ATOM 306 CA ILE A 22 -1.791 -7.747 -5.627 1.00 0.00 C ATOM 307 C ILE A 22 -2.583 -8.609 -4.649 1.00 0.00 C ATOM 308 O ILE A 22 -2.941 -9.747 -4.957 1.00 0.00 O ATOM 309 CB ILE A 22 -0.381 -7.507 -5.057 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.356 -6.453 -5.886 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.406 -8.809 -5.025 1.00 0.00 C ATOM 312 CD1 ILE A 22 0.662 -6.901 -7.298 1.00 0.00 C ATOM 0 H ILE A 22 -2.065 -5.677 -5.440 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.704 -8.269 -6.580 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.476 -7.137 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.247 -5.546 -5.924 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.289 -6.195 -5.385 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.401 -8.623 -4.620 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.113 -9.532 -4.396 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.495 -9.205 -6.036 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.185 -6.104 -7.827 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.291 -7.791 -7.269 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.269 -7.131 -7.817 1.00 0.00 H new ATOM 324 N PHE A 23 -2.855 -8.059 -3.470 1.00 0.00 N ATOM 325 CA PHE A 23 -3.606 -8.778 -2.447 1.00 0.00 C ATOM 326 C PHE A 23 -4.818 -9.479 -3.053 1.00 0.00 C ATOM 327 O PHE A 23 -5.066 -10.656 -2.788 1.00 0.00 O ATOM 328 CB PHE A 23 -4.057 -7.815 -1.346 1.00 0.00 C ATOM 329 CG PHE A 23 -4.439 -8.504 -0.067 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.493 -9.403 -0.037 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.743 -8.254 1.104 1.00 0.00 C ATOM 332 CE1 PHE A 23 -5.847 -10.036 1.139 1.00 0.00 C ATOM 333 CE2 PHE A 23 -4.092 -8.886 2.283 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.145 -9.780 2.300 1.00 0.00 C ATOM 0 H PHE A 23 -2.567 -7.119 -3.199 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.951 -9.534 -2.014 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.254 -7.107 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.908 -7.237 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.044 -9.611 -0.942 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.918 -7.557 1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.673 -10.731 1.150 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.542 -8.681 3.190 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.418 -10.277 3.219 1.00 0.00 H new ATOM 344 N LYS A 24 -5.570 -8.747 -3.869 1.00 0.00 N ATOM 345 CA LYS A 24 -6.756 -9.298 -4.514 1.00 0.00 C ATOM 346 C LYS A 24 -6.432 -10.611 -5.221 1.00 0.00 C ATOM 347 O LYS A 24 -6.950 -11.667 -4.857 1.00 0.00 O ATOM 348 CB LYS A 24 -7.327 -8.293 -5.518 1.00 0.00 C ATOM 349 CG LYS A 24 -8.813 -8.472 -5.778 1.00 0.00 C ATOM 350 CD LYS A 24 -9.070 -9.516 -6.852 1.00 0.00 C ATOM 351 CE LYS A 24 -10.467 -9.382 -7.437 1.00 0.00 C ATOM 352 NZ LYS A 24 -11.509 -9.907 -6.512 1.00 0.00 N ATOM 0 H LYS A 24 -5.379 -7.772 -4.099 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.500 -9.496 -3.743 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.150 -7.283 -5.149 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.788 -8.387 -6.461 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.312 -8.768 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.247 -7.520 -6.084 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.331 -9.412 -7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.946 -10.513 -6.429 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.670 -8.334 -7.655 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.517 -9.920 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.448 -9.604 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.467 -10.946 -6.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.340 -9.539 -5.554 1.00 0.00 H new ATOM 366 N ASP A 25 -5.572 -10.536 -6.230 1.00 0.00 N ATOM 367 CA ASP A 25 -5.177 -11.719 -6.986 1.00 0.00 C ATOM 368 C ASP A 25 -4.611 -12.792 -6.060 1.00 0.00 C ATOM 369 O ASP A 25 -5.084 -13.929 -6.047 1.00 0.00 O ATOM 370 CB ASP A 25 -4.143 -11.349 -8.050 1.00 0.00 C ATOM 371 CG ASP A 25 -4.143 -12.314 -9.219 1.00 0.00 C ATOM 372 OD1 ASP A 25 -4.363 -13.523 -8.991 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.926 -11.863 -10.362 1.00 0.00 O ATOM 0 H ASP A 25 -5.135 -9.669 -6.544 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.064 -12.119 -7.477 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.346 -10.342 -8.414 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.151 -11.331 -7.598 1.00 0.00 H new ATOM 378 N LYS A 26 -3.595 -12.422 -5.287 1.00 0.00 N ATOM 379 CA LYS A 26 -2.964 -13.351 -4.358 1.00 0.00 C ATOM 380 C LYS A 26 -4.012 -14.120 -3.560 1.00 0.00 C ATOM 381 O LYS A 26 -3.782 -15.257 -3.146 1.00 0.00 O ATOM 382 CB LYS A 26 -2.033 -12.599 -3.405 1.00 0.00 C ATOM 383 CG LYS A 26 -0.879 -11.901 -4.106 1.00 0.00 C ATOM 384 CD LYS A 26 0.295 -12.842 -4.316 1.00 0.00 C ATOM 385 CE LYS A 26 1.241 -12.323 -5.387 1.00 0.00 C ATOM 386 NZ LYS A 26 0.618 -12.354 -6.740 1.00 0.00 N ATOM 0 H LYS A 26 -3.191 -11.485 -5.286 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.380 -14.065 -4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.613 -11.859 -2.853 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.632 -13.300 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.216 -11.517 -5.069 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.558 -11.043 -3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.837 -12.964 -3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.074 -13.827 -4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.537 -11.302 -5.147 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.150 -12.925 -5.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.358 -12.479 -7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.055 -13.145 -6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.116 -11.460 -6.911 1.00 0.00 H new ATOM 400 N PHE A 27 -5.165 -13.493 -3.348 1.00 0.00 N ATOM 401 CA PHE A 27 -6.249 -14.118 -2.600 1.00 0.00 C ATOM 402 C PHE A 27 -6.870 -15.262 -3.395 1.00 0.00 C ATOM 403 O PHE A 27 -6.959 -16.391 -2.912 1.00 0.00 O ATOM 404 CB PHE A 27 -7.321 -13.082 -2.253 1.00 0.00 C ATOM 405 CG PHE A 27 -8.336 -13.580 -1.263 1.00 0.00 C ATOM 406 CD1 PHE A 27 -8.063 -13.566 0.095 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.563 -14.059 -1.691 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.995 -14.021 1.008 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.499 -14.516 -0.783 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.214 -14.498 0.569 1.00 0.00 C ATOM 0 H PHE A 27 -5.372 -12.552 -3.684 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.833 -14.524 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.838 -12.192 -1.850 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.833 -12.781 -3.167 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.111 -13.195 0.444 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.791 -14.076 -2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.770 -14.004 2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.452 -14.887 -1.130 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.943 -14.856 1.281 1.00 0.00 H new ATOM 420 N ILE A 28 -7.298 -14.962 -4.617 1.00 0.00 N ATOM 421 CA ILE A 28 -7.909 -15.964 -5.480 1.00 0.00 C ATOM 422 C ILE A 28 -6.975 -17.151 -5.693 1.00 0.00 C ATOM 423 O ILE A 28 -7.365 -18.302 -5.504 1.00 0.00 O ATOM 424 CB ILE A 28 -8.290 -15.372 -6.850 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.499 -14.444 -6.711 1.00 0.00 C ATOM 426 CG2 ILE A 28 -8.580 -16.485 -7.846 1.00 0.00 C ATOM 427 CD1 ILE A 28 -9.184 -13.142 -6.008 1.00 0.00 C ATOM 0 H ILE A 28 -7.232 -14.032 -5.031 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.814 -16.303 -4.976 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.449 -14.788 -7.223 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.895 -14.225 -7.703 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.284 -14.963 -6.162 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.848 -16.051 -8.809 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.694 -17.109 -7.963 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.407 -17.094 -7.480 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.087 -12.535 -5.945 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.816 -13.351 -5.003 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -8.421 -12.601 -6.568 1.00 0.00 H new ATOM 439 N GLN A 29 -5.739 -16.860 -6.086 1.00 0.00 N ATOM 440 CA GLN A 29 -4.748 -17.903 -6.324 1.00 0.00 C ATOM 441 C GLN A 29 -4.475 -18.694 -5.050 1.00 0.00 C ATOM 442 O GLN A 29 -4.537 -19.924 -5.046 1.00 0.00 O ATOM 443 CB GLN A 29 -3.447 -17.290 -6.846 1.00 0.00 C ATOM 444 CG GLN A 29 -2.784 -16.339 -5.861 1.00 0.00 C ATOM 445 CD GLN A 29 -1.562 -15.656 -6.442 1.00 0.00 C ATOM 446 OE1 GLN A 29 -1.671 -14.814 -7.334 1.00 0.00 O ATOM 447 NE2 GLN A 29 -0.387 -16.016 -5.939 1.00 0.00 N ATOM 0 H GLN A 29 -5.400 -15.911 -6.246 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.147 -18.585 -7.075 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.750 -18.091 -7.090 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -3.654 -16.754 -7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.505 -15.583 -5.551 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.496 -16.891 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -0.342 -16.718 -5.200 1.00 0.00 H new ATOM 0 HE22 GLN A 29 0.470 -15.591 -6.291 1.00 0.00 H new ATOM 456 N HIS A 30 -4.173 -17.983 -3.969 1.00 0.00 N ATOM 457 CA HIS A 30 -3.891 -18.619 -2.687 1.00 0.00 C ATOM 458 C HIS A 30 -4.643 -17.924 -1.557 1.00 0.00 C ATOM 459 O HIS A 30 -4.080 -17.134 -0.798 1.00 0.00 O ATOM 460 CB HIS A 30 -2.389 -18.601 -2.404 1.00 0.00 C ATOM 461 CG HIS A 30 -1.608 -19.562 -3.248 1.00 0.00 C ATOM 462 ND1 HIS A 30 -1.201 -20.799 -2.797 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.162 -19.460 -4.522 1.00 0.00 C ATOM 464 CE1 HIS A 30 -0.536 -21.417 -3.757 1.00 0.00 C ATOM 465 NE2 HIS A 30 -0.499 -20.626 -4.814 1.00 0.00 N ATOM 0 H HIS A 30 -4.117 -16.965 -3.955 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.230 -19.654 -2.741 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.009 -17.593 -2.569 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.223 -18.836 -1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.302 -18.619 -5.185 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.097 -22.402 -3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.050 -20.846 -5.703 1.00 0.00 H new ATOM 473 N PRO A 31 -5.946 -18.219 -1.441 1.00 0.00 N ATOM 474 CA PRO A 31 -6.803 -17.632 -0.407 1.00 0.00 C ATOM 475 C PRO A 31 -6.462 -18.146 0.988 1.00 0.00 C ATOM 476 O PRO A 31 -6.061 -19.297 1.157 1.00 0.00 O ATOM 477 CB PRO A 31 -8.208 -18.082 -0.813 1.00 0.00 C ATOM 478 CG PRO A 31 -7.995 -19.330 -1.598 1.00 0.00 C ATOM 479 CD PRO A 31 -6.684 -19.151 -2.311 1.00 0.00 C ATOM 0 HA PRO A 31 -6.688 -16.550 -0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.833 -18.266 0.061 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.711 -17.320 -1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.968 -20.202 -0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.807 -19.488 -2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.156 -20.098 -2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.823 -18.742 -3.312 1.00 0.00 H new ATOM 487 N LYS A 32 -6.623 -17.284 1.986 1.00 0.00 N ATOM 488 CA LYS A 32 -6.335 -17.648 3.368 1.00 0.00 C ATOM 489 C LYS A 32 -4.871 -18.045 3.531 1.00 0.00 C ATOM 490 O LYS A 32 -4.544 -18.944 4.305 1.00 0.00 O ATOM 491 CB LYS A 32 -7.239 -18.802 3.812 1.00 0.00 C ATOM 492 CG LYS A 32 -8.699 -18.605 3.443 1.00 0.00 C ATOM 493 CD LYS A 32 -9.508 -19.869 3.679 1.00 0.00 C ATOM 494 CE LYS A 32 -9.665 -20.161 5.164 1.00 0.00 C ATOM 495 NZ LYS A 32 -10.880 -19.514 5.731 1.00 0.00 N ATOM 0 H LYS A 32 -6.952 -16.326 1.863 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.531 -16.778 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -6.880 -19.728 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.158 -18.921 4.892 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.117 -17.789 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.775 -18.314 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.492 -19.763 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.019 -20.712 3.191 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.722 -21.239 5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.783 -19.809 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.951 -19.737 6.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.815 -18.484 5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.724 -19.869 5.238 1.00 0.00 H new ATOM 509 N ASN A 33 -3.994 -17.368 2.799 1.00 0.00 N ATOM 510 CA ASN A 33 -2.564 -17.648 2.864 1.00 0.00 C ATOM 511 C ASN A 33 -1.770 -16.372 3.129 1.00 0.00 C ATOM 512 O ASN A 33 -0.801 -16.076 2.430 1.00 0.00 O ATOM 513 CB ASN A 33 -2.091 -18.295 1.560 1.00 0.00 C ATOM 514 CG ASN A 33 -2.216 -19.806 1.586 1.00 0.00 C ATOM 515 OD1 ASN A 33 -3.222 -20.365 1.148 1.00 0.00 O ATOM 516 ND2 ASN A 33 -1.191 -20.476 2.101 1.00 0.00 N ATOM 0 H ASN A 33 -4.248 -16.621 2.153 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.392 -18.339 3.689 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.674 -17.899 0.729 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.051 -18.022 1.378 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.218 -21.495 2.145 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.377 -19.972 2.452 1.00 0.00 H new ATOM 523 N PHE A 34 -2.187 -15.623 4.144 1.00 0.00 N ATOM 524 CA PHE A 34 -1.516 -14.379 4.502 1.00 0.00 C ATOM 525 C PHE A 34 -0.003 -14.516 4.353 1.00 0.00 C ATOM 526 O PHE A 34 0.689 -13.552 4.027 1.00 0.00 O ATOM 527 CB PHE A 34 -1.864 -13.981 5.938 1.00 0.00 C ATOM 528 CG PHE A 34 -3.319 -14.155 6.272 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.231 -13.149 5.996 1.00 0.00 C ATOM 530 CD2 PHE A 34 -3.773 -15.323 6.862 1.00 0.00 C ATOM 531 CE1 PHE A 34 -5.570 -13.306 6.301 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.111 -15.486 7.169 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.010 -14.476 6.889 1.00 0.00 C ATOM 0 H PHE A 34 -2.986 -15.856 4.733 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.862 -13.600 3.823 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.267 -14.579 6.627 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.585 -12.939 6.096 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.892 -12.232 5.537 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.074 -16.115 7.085 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.271 -12.515 6.080 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.453 -16.402 7.627 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.056 -14.601 7.129 1.00 0.00 H new ATOM 543 N GLY A 35 0.504 -15.720 4.596 1.00 0.00 N ATOM 544 CA GLY A 35 1.930 -15.962 4.485 1.00 0.00 C ATOM 545 C GLY A 35 2.427 -15.852 3.057 1.00 0.00 C ATOM 546 O GLY A 35 3.387 -15.132 2.779 1.00 0.00 O ATOM 0 H GLY A 35 -0.048 -16.533 4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.466 -15.247 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.158 -16.956 4.870 1.00 0.00 H new ATOM 550 N LEU A 36 1.775 -16.570 2.149 1.00 0.00 N ATOM 551 CA LEU A 36 2.157 -16.552 0.742 1.00 0.00 C ATOM 552 C LEU A 36 1.790 -15.221 0.094 1.00 0.00 C ATOM 553 O LEU A 36 2.505 -14.724 -0.777 1.00 0.00 O ATOM 554 CB LEU A 36 1.478 -17.701 -0.006 1.00 0.00 C ATOM 555 CG LEU A 36 2.045 -18.031 -1.387 1.00 0.00 C ATOM 556 CD1 LEU A 36 3.280 -18.910 -1.260 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.991 -18.712 -2.248 1.00 0.00 C ATOM 0 H LEU A 36 0.979 -17.172 2.362 1.00 0.00 H new ATOM 0 HA LEU A 36 3.238 -16.677 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.538 -18.596 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.421 -17.461 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 36 2.335 -17.099 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.670 -19.135 -2.253 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.041 -18.387 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.015 -19.839 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.412 -18.939 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.670 -19.636 -1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.134 -18.049 -2.367 1.00 0.00 H new ATOM 569 N ILE A 37 0.672 -14.648 0.527 1.00 0.00 N ATOM 570 CA ILE A 37 0.212 -13.372 -0.008 1.00 0.00 C ATOM 571 C ILE A 37 1.166 -12.243 0.366 1.00 0.00 C ATOM 572 O ILE A 37 1.492 -11.392 -0.461 1.00 0.00 O ATOM 573 CB ILE A 37 -1.200 -13.026 0.499 1.00 0.00 C ATOM 574 CG1 ILE A 37 -2.173 -14.163 0.185 1.00 0.00 C ATOM 575 CG2 ILE A 37 -1.682 -11.722 -0.123 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.595 -13.879 0.614 1.00 0.00 C ATOM 0 H ILE A 37 0.068 -15.047 1.246 1.00 0.00 H new ATOM 0 HA ILE A 37 0.184 -13.476 -1.093 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.159 -12.897 1.581 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.158 -14.357 -0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.828 -15.072 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.682 -11.491 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.000 -10.916 0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.710 -11.825 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.228 -14.729 0.360 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.624 -13.714 1.691 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.959 -12.989 0.101 1.00 0.00 H new ATOM 588 N ALA A 38 1.611 -12.241 1.619 1.00 0.00 N ATOM 589 CA ALA A 38 2.531 -11.219 2.102 1.00 0.00 C ATOM 590 C ALA A 38 3.964 -11.528 1.681 1.00 0.00 C ATOM 591 O ALA A 38 4.828 -10.650 1.697 1.00 0.00 O ATOM 592 CB ALA A 38 2.437 -11.098 3.616 1.00 0.00 C ATOM 0 H ALA A 38 1.349 -12.936 2.318 1.00 0.00 H new ATOM 0 HA ALA A 38 2.246 -10.267 1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.129 -10.331 3.963 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.420 -10.823 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.694 -12.053 4.074 1.00 0.00 H new ATOM 598 N SER A 39 4.210 -12.778 1.307 1.00 0.00 N ATOM 599 CA SER A 39 5.540 -13.203 0.886 1.00 0.00 C ATOM 600 C SER A 39 5.962 -12.483 -0.391 1.00 0.00 C ATOM 601 O SER A 39 7.151 -12.295 -0.648 1.00 0.00 O ATOM 602 CB SER A 39 5.569 -14.717 0.666 1.00 0.00 C ATOM 603 OG SER A 39 5.690 -15.410 1.896 1.00 0.00 O ATOM 0 H SER A 39 3.506 -13.516 1.287 1.00 0.00 H new ATOM 0 HA SER A 39 6.244 -12.945 1.677 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.658 -15.031 0.157 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.404 -14.977 0.015 1.00 0.00 H new ATOM 0 HG SER A 39 5.004 -15.092 2.520 1.00 0.00 H new ATOM 609 N TYR A 40 4.978 -12.083 -1.189 1.00 0.00 N ATOM 610 CA TYR A 40 5.245 -11.386 -2.442 1.00 0.00 C ATOM 611 C TYR A 40 5.245 -9.875 -2.235 1.00 0.00 C ATOM 612 O TYR A 40 5.773 -9.125 -3.056 1.00 0.00 O ATOM 613 CB TYR A 40 4.204 -11.769 -3.495 1.00 0.00 C ATOM 614 CG TYR A 40 4.588 -12.981 -4.314 1.00 0.00 C ATOM 615 CD1 TYR A 40 5.616 -12.915 -5.247 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.922 -14.189 -4.158 1.00 0.00 C ATOM 617 CE1 TYR A 40 5.970 -14.019 -5.998 1.00 0.00 C ATOM 618 CE2 TYR A 40 4.270 -15.299 -4.904 1.00 0.00 C ATOM 619 CZ TYR A 40 5.295 -15.207 -5.823 1.00 0.00 C ATOM 620 OH TYR A 40 5.643 -16.311 -6.570 1.00 0.00 O ATOM 0 H TYR A 40 3.988 -12.229 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 40 6.233 -11.686 -2.792 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.253 -11.962 -3.000 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.049 -10.923 -4.164 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.147 -11.985 -5.387 1.00 0.00 H new ATOM 0 HD2 TYR A 40 3.118 -14.263 -3.441 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.772 -13.951 -6.718 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.743 -16.232 -4.769 1.00 0.00 H new ATOM 0 HH TYR A 40 5.070 -17.067 -6.323 1.00 0.00 H new ATOM 630 N LEU A 41 4.648 -9.436 -1.132 1.00 0.00 N ATOM 631 CA LEU A 41 4.579 -8.014 -0.815 1.00 0.00 C ATOM 632 C LEU A 41 5.573 -7.651 0.283 1.00 0.00 C ATOM 633 O LEU A 41 5.228 -7.631 1.464 1.00 0.00 O ATOM 634 CB LEU A 41 3.161 -7.637 -0.379 1.00 0.00 C ATOM 635 CG LEU A 41 2.043 -7.984 -1.363 1.00 0.00 C ATOM 636 CD1 LEU A 41 0.698 -8.009 -0.654 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.021 -6.991 -2.517 1.00 0.00 C ATOM 0 H LEU A 41 4.205 -10.044 -0.443 1.00 0.00 H new ATOM 0 HA LEU A 41 4.838 -7.454 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.950 -8.132 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.133 -6.564 -0.192 1.00 0.00 H new ATOM 0 HG LEU A 41 2.236 -8.977 -1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.086 -8.258 -1.369 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.718 -8.758 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.497 -7.029 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.219 -7.253 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.852 -5.986 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.976 -7.022 -3.042 1.00 0.00 H new ATOM 649 N GLU A 42 6.808 -7.363 -0.116 1.00 0.00 N ATOM 650 CA GLU A 42 7.852 -6.999 0.835 1.00 0.00 C ATOM 651 C GLU A 42 7.484 -5.723 1.586 1.00 0.00 C ATOM 652 O GLU A 42 7.781 -5.580 2.772 1.00 0.00 O ATOM 653 CB GLU A 42 9.188 -6.813 0.113 1.00 0.00 C ATOM 654 CG GLU A 42 9.171 -5.700 -0.921 1.00 0.00 C ATOM 655 CD GLU A 42 10.229 -5.882 -1.992 1.00 0.00 C ATOM 656 OE1 GLU A 42 10.224 -6.938 -2.659 1.00 0.00 O ATOM 657 OE2 GLU A 42 11.063 -4.967 -2.163 1.00 0.00 O ATOM 0 H GLU A 42 7.110 -7.375 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 42 7.948 -7.809 1.558 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.963 -6.601 0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.460 -7.748 -0.376 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.188 -5.660 -1.390 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.325 -4.743 -0.422 1.00 0.00 H new ATOM 664 N ARG A 43 6.838 -4.797 0.885 1.00 0.00 N ATOM 665 CA ARG A 43 6.431 -3.531 1.483 1.00 0.00 C ATOM 666 C ARG A 43 5.725 -3.762 2.816 1.00 0.00 C ATOM 667 O ARG A 43 6.164 -3.273 3.857 1.00 0.00 O ATOM 668 CB ARG A 43 5.509 -2.766 0.532 1.00 0.00 C ATOM 669 CG ARG A 43 6.250 -1.845 -0.424 1.00 0.00 C ATOM 670 CD ARG A 43 6.856 -0.656 0.306 1.00 0.00 C ATOM 671 NE ARG A 43 5.832 0.235 0.845 1.00 0.00 N ATOM 672 CZ ARG A 43 5.183 1.135 0.116 1.00 0.00 C ATOM 673 NH1 ARG A 43 5.451 1.265 -1.176 1.00 0.00 N ATOM 674 NH2 ARG A 43 4.264 1.910 0.680 1.00 0.00 N ATOM 0 H ARG A 43 6.585 -4.900 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 43 7.328 -2.938 1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.923 -3.481 -0.046 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.804 -2.176 1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.038 -2.402 -0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.565 -1.490 -1.194 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.489 -1.013 1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.498 -0.100 -0.377 1.00 0.00 H new ATOM 0 HE ARG A 43 5.603 0.162 1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.157 0.673 -1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.951 1.957 -1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.056 1.814 1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.766 2.601 0.119 1.00 0.00 H new ATOM 688 N LYS A 44 4.628 -4.511 2.777 1.00 0.00 N ATOM 689 CA LYS A 44 3.861 -4.808 3.980 1.00 0.00 C ATOM 690 C LYS A 44 4.134 -6.229 4.463 1.00 0.00 C ATOM 691 O LYS A 44 4.070 -7.182 3.686 1.00 0.00 O ATOM 692 CB LYS A 44 2.364 -4.628 3.714 1.00 0.00 C ATOM 693 CG LYS A 44 1.873 -3.209 3.937 1.00 0.00 C ATOM 694 CD LYS A 44 2.732 -2.199 3.194 1.00 0.00 C ATOM 695 CE LYS A 44 2.002 -0.878 3.006 1.00 0.00 C ATOM 696 NZ LYS A 44 2.162 0.018 4.185 1.00 0.00 N ATOM 0 H LYS A 44 4.250 -4.924 1.924 1.00 0.00 H new ATOM 0 HA LYS A 44 4.172 -4.112 4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.148 -4.921 2.686 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.805 -5.303 4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.839 -3.124 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.883 -2.983 5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.656 -2.030 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.011 -2.603 2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.381 -0.377 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.942 -1.070 2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.650 0.907 4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.777 -0.449 5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.171 0.222 4.332 1.00 0.00 H new ATOM 710 N SER A 45 4.438 -6.364 5.750 1.00 0.00 N ATOM 711 CA SER A 45 4.724 -7.669 6.335 1.00 0.00 C ATOM 712 C SER A 45 3.454 -8.510 6.437 1.00 0.00 C ATOM 713 O SER A 45 2.374 -8.073 6.040 1.00 0.00 O ATOM 714 CB SER A 45 5.351 -7.504 7.721 1.00 0.00 C ATOM 715 OG SER A 45 6.537 -6.730 7.655 1.00 0.00 O ATOM 0 H SER A 45 4.493 -5.586 6.407 1.00 0.00 H new ATOM 0 HA SER A 45 5.429 -8.184 5.683 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.637 -7.026 8.392 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.576 -8.484 8.141 1.00 0.00 H new ATOM 0 HG SER A 45 6.918 -6.637 8.553 1.00 0.00 H new ATOM 721 N VAL A 46 3.593 -9.719 6.971 1.00 0.00 N ATOM 722 CA VAL A 46 2.458 -10.621 7.126 1.00 0.00 C ATOM 723 C VAL A 46 1.360 -9.983 7.969 1.00 0.00 C ATOM 724 O VAL A 46 0.218 -9.830 7.534 1.00 0.00 O ATOM 725 CB VAL A 46 2.883 -11.950 7.777 1.00 0.00 C ATOM 726 CG1 VAL A 46 1.754 -12.512 8.627 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.311 -12.950 6.715 1.00 0.00 C ATOM 0 H VAL A 46 4.480 -10.097 7.304 1.00 0.00 H new ATOM 0 HA VAL A 46 2.074 -10.821 6.126 1.00 0.00 H new ATOM 0 HB VAL A 46 3.736 -11.760 8.428 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.072 -13.451 9.079 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.500 -11.799 9.411 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.880 -12.689 8.000 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.608 -13.883 7.193 1.00 0.00 H new ATOM 0 HG22 VAL A 46 2.479 -13.138 6.036 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.153 -12.546 6.153 1.00 0.00 H new ATOM 737 N PRO A 47 1.711 -9.597 9.205 1.00 0.00 N ATOM 738 CA PRO A 47 0.769 -8.967 10.135 1.00 0.00 C ATOM 739 C PRO A 47 0.380 -7.558 9.701 1.00 0.00 C ATOM 740 O PRO A 47 -0.523 -6.949 10.274 1.00 0.00 O ATOM 741 CB PRO A 47 1.547 -8.924 11.453 1.00 0.00 C ATOM 742 CG PRO A 47 2.981 -8.925 11.047 1.00 0.00 C ATOM 743 CD PRO A 47 3.054 -9.747 9.789 1.00 0.00 C ATOM 0 HA PRO A 47 -0.171 -9.515 10.196 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.300 -8.033 12.030 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.312 -9.785 12.079 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.338 -7.910 10.871 1.00 0.00 H new ATOM 0 HG3 PRO A 47 3.608 -9.352 11.830 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.828 -9.382 9.115 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.285 -10.790 10.004 1.00 0.00 H new ATOM 751 N ASP A 48 1.067 -7.046 8.686 1.00 0.00 N ATOM 752 CA ASP A 48 0.792 -5.708 8.174 1.00 0.00 C ATOM 753 C ASP A 48 -0.294 -5.749 7.103 1.00 0.00 C ATOM 754 O ASP A 48 -1.179 -4.893 7.070 1.00 0.00 O ATOM 755 CB ASP A 48 2.066 -5.086 7.601 1.00 0.00 C ATOM 756 CG ASP A 48 2.918 -4.426 8.667 1.00 0.00 C ATOM 757 OD1 ASP A 48 2.651 -3.251 8.996 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.852 -5.083 9.173 1.00 0.00 O ATOM 0 H ASP A 48 1.818 -7.537 8.201 1.00 0.00 H new ATOM 0 HA ASP A 48 0.438 -5.094 9.003 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.650 -5.858 7.100 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.798 -4.348 6.845 1.00 0.00 H new ATOM 763 N CYS A 49 -0.220 -6.747 6.230 1.00 0.00 N ATOM 764 CA CYS A 49 -1.196 -6.899 5.157 1.00 0.00 C ATOM 765 C CYS A 49 -2.591 -7.147 5.721 1.00 0.00 C ATOM 766 O CYS A 49 -3.595 -6.873 5.065 1.00 0.00 O ATOM 767 CB CYS A 49 -0.794 -8.049 4.232 1.00 0.00 C ATOM 768 SG CYS A 49 -1.340 -9.677 4.800 1.00 0.00 S ATOM 0 H CYS A 49 0.506 -7.463 6.244 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.216 -5.972 4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.207 -7.865 3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.291 -8.057 4.130 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.792 -9.942 5.949 1.00 0.00 H new ATOM 774 N VAL A 50 -2.645 -7.670 6.942 1.00 0.00 N ATOM 775 CA VAL A 50 -3.916 -7.957 7.595 1.00 0.00 C ATOM 776 C VAL A 50 -4.709 -6.677 7.840 1.00 0.00 C ATOM 777 O VAL A 50 -5.917 -6.628 7.607 1.00 0.00 O ATOM 778 CB VAL A 50 -3.707 -8.682 8.938 1.00 0.00 C ATOM 779 CG1 VAL A 50 -4.991 -8.678 9.753 1.00 0.00 C ATOM 780 CG2 VAL A 50 -3.219 -10.104 8.703 1.00 0.00 C ATOM 0 H VAL A 50 -1.823 -7.903 7.499 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.477 -8.607 6.923 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.944 -8.148 9.505 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -4.824 -9.195 10.698 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.294 -7.650 9.950 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -5.777 -9.187 9.196 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.076 -10.603 9.662 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.958 -10.650 8.116 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.273 -10.079 8.162 1.00 0.00 H new ATOM 790 N LEU A 51 -4.021 -5.643 8.312 1.00 0.00 N ATOM 791 CA LEU A 51 -4.660 -4.361 8.588 1.00 0.00 C ATOM 792 C LEU A 51 -5.637 -3.988 7.477 1.00 0.00 C ATOM 793 O LEU A 51 -6.744 -3.519 7.741 1.00 0.00 O ATOM 794 CB LEU A 51 -3.604 -3.265 8.743 1.00 0.00 C ATOM 795 CG LEU A 51 -2.949 -3.155 10.120 1.00 0.00 C ATOM 796 CD1 LEU A 51 -3.991 -2.845 11.184 1.00 0.00 C ATOM 797 CD2 LEU A 51 -2.203 -4.438 10.460 1.00 0.00 C ATOM 0 H LEU A 51 -3.021 -5.667 8.511 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.217 -4.455 9.520 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.822 -3.435 8.003 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.066 -2.307 8.505 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.230 -2.336 10.095 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.506 -2.770 12.157 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.481 -1.900 10.949 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.734 -3.642 11.209 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.743 -4.342 11.444 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.902 -5.274 10.467 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.429 -4.618 9.714 1.00 0.00 H new ATOM 809 N TYR A 52 -5.220 -4.203 6.234 1.00 0.00 N ATOM 810 CA TYR A 52 -6.057 -3.890 5.082 1.00 0.00 C ATOM 811 C TYR A 52 -7.263 -4.822 5.016 1.00 0.00 C ATOM 812 O TYR A 52 -8.355 -4.417 4.616 1.00 0.00 O ATOM 813 CB TYR A 52 -5.245 -3.996 3.791 1.00 0.00 C ATOM 814 CG TYR A 52 -6.096 -4.165 2.552 1.00 0.00 C ATOM 815 CD1 TYR A 52 -6.644 -3.063 1.907 1.00 0.00 C ATOM 816 CD2 TYR A 52 -6.353 -5.426 2.029 1.00 0.00 C ATOM 817 CE1 TYR A 52 -7.423 -3.213 0.775 1.00 0.00 C ATOM 818 CE2 TYR A 52 -7.129 -5.585 0.897 1.00 0.00 C ATOM 819 CZ TYR A 52 -7.662 -4.476 0.274 1.00 0.00 C ATOM 820 OH TYR A 52 -8.437 -4.629 -0.852 1.00 0.00 O ATOM 0 H TYR A 52 -4.307 -4.593 5.999 1.00 0.00 H new ATOM 0 HA TYR A 52 -6.417 -2.867 5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.633 -3.100 3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.561 -4.841 3.870 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -6.458 -2.073 2.297 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.939 -6.297 2.516 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.842 -2.346 0.286 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.317 -6.572 0.502 1.00 0.00 H new ATOM 0 HH TYR A 52 -8.507 -5.581 -1.074 1.00 0.00 H new ATOM 830 N TYR A 53 -7.058 -6.073 5.412 1.00 0.00 N ATOM 831 CA TYR A 53 -8.127 -7.065 5.396 1.00 0.00 C ATOM 832 C TYR A 53 -9.256 -6.664 6.342 1.00 0.00 C ATOM 833 O TYR A 53 -10.422 -6.977 6.102 1.00 0.00 O ATOM 834 CB TYR A 53 -7.582 -8.439 5.789 1.00 0.00 C ATOM 835 CG TYR A 53 -8.570 -9.564 5.582 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.011 -9.903 4.309 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.063 -10.289 6.660 1.00 0.00 C ATOM 838 CE1 TYR A 53 -9.914 -10.931 4.115 1.00 0.00 C ATOM 839 CE2 TYR A 53 -9.966 -11.319 6.476 1.00 0.00 C ATOM 840 CZ TYR A 53 -10.389 -11.635 5.202 1.00 0.00 C ATOM 841 OH TYR A 53 -11.288 -12.660 5.013 1.00 0.00 O ATOM 0 H TYR A 53 -6.161 -6.425 5.748 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.526 -7.116 4.383 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -6.683 -8.644 5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.284 -8.416 6.837 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.642 -9.353 3.456 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.735 -10.043 7.659 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -10.246 -11.182 3.118 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.338 -11.873 7.325 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.522 -13.054 5.879 1.00 0.00 H new ATOM 851 N TYR A 54 -8.899 -5.969 7.416 1.00 0.00 N ATOM 852 CA TYR A 54 -9.881 -5.526 8.400 1.00 0.00 C ATOM 853 C TYR A 54 -10.650 -4.310 7.892 1.00 0.00 C ATOM 854 O TYR A 54 -11.858 -4.193 8.101 1.00 0.00 O ATOM 855 CB TYR A 54 -9.192 -5.192 9.724 1.00 0.00 C ATOM 856 CG TYR A 54 -9.090 -6.369 10.668 1.00 0.00 C ATOM 857 CD1 TYR A 54 -8.106 -7.335 10.501 1.00 0.00 C ATOM 858 CD2 TYR A 54 -9.979 -6.515 11.725 1.00 0.00 C ATOM 859 CE1 TYR A 54 -8.009 -8.413 11.360 1.00 0.00 C ATOM 860 CE2 TYR A 54 -9.889 -7.589 12.590 1.00 0.00 C ATOM 861 CZ TYR A 54 -8.903 -8.535 12.404 1.00 0.00 C ATOM 862 OH TYR A 54 -8.811 -9.606 13.263 1.00 0.00 O ATOM 0 H TYR A 54 -7.938 -5.700 7.628 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.589 -6.339 8.562 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.190 -4.815 9.518 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.740 -4.389 10.216 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -7.404 -7.242 9.685 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -10.753 -5.777 11.873 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.238 -9.155 11.215 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.588 -7.687 13.408 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.514 -9.541 13.943 1.00 0.00 H new ATOM 872 N LEU A 55 -9.941 -3.407 7.224 1.00 0.00 N ATOM 873 CA LEU A 55 -10.555 -2.199 6.685 1.00 0.00 C ATOM 874 C LEU A 55 -11.704 -2.545 5.743 1.00 0.00 C ATOM 875 O LEU A 55 -12.807 -2.012 5.868 1.00 0.00 O ATOM 876 CB LEU A 55 -9.512 -1.359 5.948 1.00 0.00 C ATOM 877 CG LEU A 55 -8.720 -0.369 6.804 1.00 0.00 C ATOM 878 CD1 LEU A 55 -9.448 0.963 6.892 1.00 0.00 C ATOM 879 CD2 LEU A 55 -8.479 -0.940 8.193 1.00 0.00 C ATOM 0 H LEU A 55 -8.941 -3.488 7.043 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.955 -1.622 7.519 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.807 -2.035 5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -10.015 -0.803 5.157 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.753 -0.200 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.869 1.654 7.505 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.568 1.379 5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -10.429 0.812 7.343 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.914 -0.223 8.788 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.436 -1.139 8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -7.914 -1.869 8.112 1.00 0.00 H new ATOM 891 N THR A 56 -11.438 -3.445 4.800 1.00 0.00 N ATOM 892 CA THR A 56 -12.449 -3.864 3.838 1.00 0.00 C ATOM 893 C THR A 56 -13.725 -4.313 4.541 1.00 0.00 C ATOM 894 O THR A 56 -14.795 -4.367 3.934 1.00 0.00 O ATOM 895 CB THR A 56 -11.936 -5.012 2.948 1.00 0.00 C ATOM 896 OG1 THR A 56 -11.864 -6.225 3.706 1.00 0.00 O ATOM 897 CG2 THR A 56 -10.564 -4.683 2.378 1.00 0.00 C ATOM 0 H THR A 56 -10.531 -3.897 4.683 1.00 0.00 H new ATOM 0 HA THR A 56 -12.667 -2.998 3.212 1.00 0.00 H new ATOM 0 HB THR A 56 -12.635 -5.141 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 56 -11.236 -6.110 4.449 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.222 -5.508 1.753 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.627 -3.775 1.778 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.858 -4.530 3.194 1.00 0.00 H new