USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 344 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 38 SER OG : rot -53:sc= 0.232! USER MOD Set 1.2: A 47 HIS : no HE2:sc= -0.177 K(o=0.054,f=-1.9!) USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= 0.134 USER MOD Set 2.2: A 34 CYS SG : rot 34:sc= -7.11! USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= -0.643 (180deg=-0.68) USER MOD Single : A 22 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.69) USER MOD Single : A 24 HIS : no HD1:sc= -6.95! C(o=-7!,f=-8.3!) USER MOD Single : A 28 TYR OH : rot 30:sc= -2.83! USER MOD Single : A 29 ASN : amide:sc= -0.529 X(o=-0.53,f=-0.051) USER MOD Single : A 30 MET CE :methyl -136:sc= -1.23 (180deg=-2.33) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0029 USER MOD Single : A 36 ASN : amide:sc= -1.46! C(o=-1.5!,f=-2.7!) USER MOD Single : A 37 ASN : amide:sc= -0.115 X(o=-0.11,f=-0.0097) USER MOD Single : A 40 LYS NZ :NH3+ -143:sc= -0.129 (180deg=-0.922) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -10.3! C(o=-10!,f=-6.6!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc=-0.00329 USER MOD Single : A 59 LYS NZ :NH3+ -157:sc= -0.68 (180deg=-1.83) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.886 1.785 -5.295 1.00 0.00 N ATOM 232 CA ARG A 16 -4.264 0.986 -4.250 1.00 0.00 C ATOM 233 C ARG A 16 -4.603 1.557 -2.877 1.00 0.00 C ATOM 234 O ARG A 16 -4.168 2.652 -2.525 1.00 0.00 O ATOM 235 CB ARG A 16 -2.746 0.973 -4.438 1.00 0.00 C ATOM 236 CG ARG A 16 -2.299 -0.391 -4.972 1.00 0.00 C ATOM 237 CD ARG A 16 -1.015 -0.222 -5.785 1.00 0.00 C ATOM 238 NE ARG A 16 -0.122 0.726 -5.129 1.00 0.00 N ATOM 239 CZ ARG A 16 0.631 1.566 -5.834 1.00 0.00 C ATOM 240 NH1 ARG A 16 0.579 1.554 -7.138 1.00 0.00 N ATOM 241 NH2 ARG A 16 1.423 2.403 -5.223 1.00 0.00 N ATOM 0 HA ARG A 16 -4.646 -0.033 -4.316 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.450 1.760 -5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.251 1.182 -3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.131 -1.080 -4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.082 -0.825 -5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.517 -1.185 -5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.255 0.129 -6.789 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.074 0.745 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.040 0.900 -7.618 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.157 2.199 -7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.465 2.414 -4.204 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.000 3.047 -5.764 1.00 0.00 H new ATOM 255 N ASP A 17 -5.382 0.806 -2.108 1.00 0.00 N ATOM 256 CA ASP A 17 -5.771 1.251 -0.776 1.00 0.00 C ATOM 257 C ASP A 17 -4.651 2.082 -0.153 1.00 0.00 C ATOM 258 O ASP A 17 -3.471 1.802 -0.363 1.00 0.00 O ATOM 259 CB ASP A 17 -6.085 0.041 0.107 1.00 0.00 C ATOM 260 CG ASP A 17 -6.622 0.500 1.458 1.00 0.00 C ATOM 261 OD1 ASP A 17 -6.336 1.625 1.836 1.00 0.00 O ATOM 262 OD2 ASP A 17 -7.313 -0.279 2.094 1.00 0.00 O ATOM 0 H ASP A 17 -5.753 -0.104 -2.380 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.664 1.871 -0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.818 -0.598 -0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.185 -0.558 0.249 1.00 0.00 H new ATOM 267 N TRP A 18 -5.025 3.110 0.603 1.00 0.00 N ATOM 268 CA TRP A 18 -4.033 3.975 1.235 1.00 0.00 C ATOM 269 C TRP A 18 -4.458 4.355 2.645 1.00 0.00 C ATOM 270 O TRP A 18 -5.637 4.293 2.994 1.00 0.00 O ATOM 271 CB TRP A 18 -3.832 5.243 0.403 1.00 0.00 C ATOM 272 CG TRP A 18 -5.053 6.100 0.486 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.358 6.925 1.514 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.135 6.235 -0.480 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.560 7.554 1.242 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.078 7.161 0.024 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.389 5.645 -1.732 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.231 7.493 -0.689 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.547 5.976 -2.452 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.466 6.898 -1.932 1.00 0.00 C ATOM 0 H TRP A 18 -5.995 3.363 0.792 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.094 3.424 1.291 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.964 5.794 0.766 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.631 4.980 -0.635 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.761 7.069 2.402 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.008 8.226 1.865 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.688 4.933 -2.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.936 8.204 -0.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.731 5.518 -3.412 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.355 7.149 -2.491 1.00 0.00 H new ATOM 291 N ARG A 19 -3.479 4.746 3.447 1.00 0.00 N ATOM 292 CA ARG A 19 -3.732 5.136 4.825 1.00 0.00 C ATOM 293 C ARG A 19 -2.864 6.335 5.201 1.00 0.00 C ATOM 294 O ARG A 19 -2.035 6.629 4.558 1.00 0.00 O ATOM 295 CB ARG A 19 -3.432 3.957 5.747 1.00 0.00 C ATOM 296 CG ARG A 19 -3.744 4.336 7.195 1.00 0.00 C ATOM 297 CD ARG A 19 -4.417 3.154 7.892 1.00 0.00 C ATOM 298 NE ARG A 19 -3.884 1.897 7.374 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.085 1.124 8.110 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.757 1.480 9.323 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.625 0.008 7.615 1.00 0.00 N ATOM 0 H ARG A 19 -2.500 4.802 3.166 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.779 5.421 4.933 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.027 3.093 5.452 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.385 3.669 5.655 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.827 4.607 7.718 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.396 5.209 7.222 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.250 3.213 8.968 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.495 3.194 7.734 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.128 1.604 6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.112 2.353 9.712 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.145 0.885 9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.877 -0.271 6.667 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.014 -0.585 8.176 1.00 0.00 H new ATOM 315 N VAL A 20 -3.235 7.009 6.288 1.00 0.00 N ATOM 316 CA VAL A 20 -2.474 8.170 6.735 1.00 0.00 C ATOM 317 C VAL A 20 -1.708 7.837 8.008 1.00 0.00 C ATOM 318 O VAL A 20 -2.297 7.477 9.027 1.00 0.00 O ATOM 319 CB VAL A 20 -3.418 9.346 6.993 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.661 10.462 7.715 1.00 0.00 C ATOM 321 CG2 VAL A 20 -3.952 9.874 5.660 1.00 0.00 C ATOM 0 H VAL A 20 -4.043 6.776 6.865 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.764 8.445 5.955 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.250 9.012 7.613 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.335 11.299 7.898 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.281 10.088 8.665 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.828 10.795 7.097 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.625 10.712 5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.119 10.206 5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.493 9.080 5.145 1.00 0.00 H new ATOM 331 N LYS A 21 -0.386 7.953 7.934 1.00 0.00 N ATOM 332 CA LYS A 21 0.462 7.651 9.078 1.00 0.00 C ATOM 333 C LYS A 21 1.064 8.926 9.658 1.00 0.00 C ATOM 334 O LYS A 21 2.112 9.392 9.214 1.00 0.00 O ATOM 335 CB LYS A 21 1.579 6.696 8.659 1.00 0.00 C ATOM 336 CG LYS A 21 2.281 6.145 9.905 1.00 0.00 C ATOM 337 CD LYS A 21 2.107 4.624 9.966 1.00 0.00 C ATOM 338 CE LYS A 21 0.702 4.289 10.473 1.00 0.00 C ATOM 339 NZ LYS A 21 0.328 2.913 10.038 1.00 0.00 N ATOM 0 H LYS A 21 0.117 8.252 7.099 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.151 7.178 9.845 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.168 5.877 8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.297 7.216 8.025 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.341 6.399 9.879 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.865 6.604 10.802 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.261 4.190 8.978 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.857 4.188 10.626 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.671 4.359 11.560 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.017 5.011 10.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.657 2.719 10.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.424 2.837 9.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.956 2.222 10.495 1.00 0.00 H new ATOM 353 N ASN A 22 0.380 9.468 10.657 1.00 0.00 N ATOM 354 CA ASN A 22 0.812 10.686 11.336 1.00 0.00 C ATOM 355 C ASN A 22 1.981 11.369 10.623 1.00 0.00 C ATOM 356 O ASN A 22 3.143 11.046 10.866 1.00 0.00 O ATOM 357 CB ASN A 22 1.221 10.351 12.771 1.00 0.00 C ATOM 358 CG ASN A 22 2.057 11.483 13.357 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.712 12.654 13.205 1.00 0.00 O ATOM 360 ND2 ASN A 22 3.142 11.200 14.025 1.00 0.00 N ATOM 0 H ASN A 22 -0.489 9.077 11.020 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.029 11.380 11.328 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.333 10.191 13.382 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.791 9.422 12.787 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.706 11.951 14.423 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.425 10.228 14.149 1.00 0.00 H new ATOM 367 N ARG A 23 1.656 12.332 9.762 1.00 0.00 N ATOM 368 CA ARG A 23 2.674 13.089 9.034 1.00 0.00 C ATOM 369 C ARG A 23 2.921 12.502 7.650 1.00 0.00 C ATOM 370 O ARG A 23 3.090 13.236 6.676 1.00 0.00 O ATOM 371 CB ARG A 23 3.985 13.103 9.827 1.00 0.00 C ATOM 372 CG ARG A 23 4.813 14.325 9.422 1.00 0.00 C ATOM 373 CD ARG A 23 4.154 15.592 9.970 1.00 0.00 C ATOM 374 NE ARG A 23 5.169 16.535 10.430 1.00 0.00 N ATOM 375 CZ ARG A 23 4.867 17.805 10.673 1.00 0.00 C ATOM 376 NH1 ARG A 23 3.644 18.229 10.503 1.00 0.00 N ATOM 377 NH2 ARG A 23 5.792 18.629 11.082 1.00 0.00 N ATOM 0 H ARG A 23 0.697 12.607 9.551 1.00 0.00 H new ATOM 0 HA ARG A 23 2.307 14.108 8.912 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.775 13.131 10.896 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.548 12.189 9.636 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.828 14.234 9.808 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.889 14.382 8.336 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.542 16.055 9.196 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.487 15.336 10.793 1.00 0.00 H new ATOM 0 HE ARG A 23 6.127 16.213 10.567 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.921 17.585 10.184 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.412 19.205 10.690 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.747 18.298 11.215 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.560 19.605 11.269 1.00 0.00 H new ATOM 391 N HIS A 24 2.953 11.182 7.572 1.00 0.00 N ATOM 392 CA HIS A 24 3.197 10.509 6.305 1.00 0.00 C ATOM 393 C HIS A 24 1.937 9.816 5.797 1.00 0.00 C ATOM 394 O HIS A 24 1.029 9.506 6.570 1.00 0.00 O ATOM 395 CB HIS A 24 4.291 9.459 6.496 1.00 0.00 C ATOM 396 CG HIS A 24 5.398 10.033 7.335 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.681 11.389 7.357 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.299 9.448 8.191 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.712 11.574 8.201 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.127 10.422 8.738 1.00 0.00 N ATOM 0 H HIS A 24 2.814 10.557 8.366 1.00 0.00 H new ATOM 0 HA HIS A 24 3.504 11.258 5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.878 8.572 6.977 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.680 9.144 5.528 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.356 8.391 8.407 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.151 12.536 8.418 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.887 10.287 9.405 1.00 0.00 H new ATOM 409 N LEU A 25 1.909 9.549 4.496 1.00 0.00 N ATOM 410 CA LEU A 25 0.782 8.857 3.882 1.00 0.00 C ATOM 411 C LEU A 25 1.229 7.465 3.486 1.00 0.00 C ATOM 412 O LEU A 25 2.302 7.299 2.915 1.00 0.00 O ATOM 413 CB LEU A 25 0.305 9.597 2.633 1.00 0.00 C ATOM 414 CG LEU A 25 -0.819 10.568 3.004 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.239 11.755 3.775 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.497 11.073 1.728 1.00 0.00 C ATOM 0 H LEU A 25 2.654 9.801 3.846 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.040 8.814 4.597 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.135 10.142 2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.049 8.883 1.889 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.550 10.054 3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.041 12.445 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.245 11.397 4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.493 12.270 3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.298 11.764 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.764 11.586 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.913 10.229 1.178 1.00 0.00 H new ATOM 428 N ARG A 26 0.418 6.482 3.780 1.00 0.00 N ATOM 429 CA ARG A 26 0.796 5.118 3.459 1.00 0.00 C ATOM 430 C ARG A 26 -0.066 4.548 2.341 1.00 0.00 C ATOM 431 O ARG A 26 -1.141 4.443 2.376 1.00 0.00 O ATOM 432 CB ARG A 26 0.670 4.241 4.704 1.00 0.00 C ATOM 433 CG ARG A 26 1.167 2.825 4.394 1.00 0.00 C ATOM 434 CD ARG A 26 0.351 1.799 5.188 1.00 0.00 C ATOM 435 NE ARG A 26 0.811 1.752 6.572 1.00 0.00 N ATOM 436 CZ ARG A 26 2.026 1.314 6.880 1.00 0.00 C ATOM 437 NH1 ARG A 26 2.838 0.925 5.936 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.410 1.276 8.126 1.00 0.00 N ATOM 0 H ARG A 26 -0.490 6.589 4.231 1.00 0.00 H new ATOM 0 HA ARG A 26 1.831 5.128 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.250 4.669 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.369 4.208 5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.078 2.625 3.326 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.223 2.737 4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.706 2.062 5.157 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.448 0.814 4.731 1.00 0.00 H new ATOM 0 HE ARG A 26 0.187 2.062 7.317 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.540 0.957 4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.771 0.589 6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.777 1.583 8.864 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.344 0.939 8.362 1.00 0.00 H new ATOM 452 N ILE A 27 0.600 4.112 1.282 1.00 0.00 N ATOM 453 CA ILE A 27 -0.089 3.522 0.144 1.00 0.00 C ATOM 454 C ILE A 27 0.218 2.030 0.104 1.00 0.00 C ATOM 455 O ILE A 27 1.249 1.592 0.609 1.00 0.00 O ATOM 456 CB ILE A 27 0.363 4.177 -1.168 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.533 5.379 -1.488 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.263 3.166 -2.313 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.121 6.570 -0.620 1.00 0.00 C ATOM 0 H ILE A 27 1.615 4.155 1.187 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.161 3.684 0.254 1.00 0.00 H new ATOM 0 HB ILE A 27 1.395 4.508 -1.057 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.448 5.638 -2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.577 5.126 -1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.585 3.636 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.902 2.309 -2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.770 2.832 -2.414 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.758 7.424 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.229 6.308 0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.918 6.828 -0.825 1.00 0.00 H new ATOM 471 N TYR A 28 -0.672 1.254 -0.489 1.00 0.00 N ATOM 472 CA TYR A 28 -0.469 -0.187 -0.568 1.00 0.00 C ATOM 473 C TYR A 28 -0.170 -0.614 -2.001 1.00 0.00 C ATOM 474 O TYR A 28 -0.450 0.118 -2.947 1.00 0.00 O ATOM 475 CB TYR A 28 -1.707 -0.912 -0.045 1.00 0.00 C ATOM 476 CG TYR A 28 -1.713 -0.856 1.465 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.654 -1.417 2.190 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.771 -0.233 2.140 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.653 -1.358 3.588 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.769 -0.173 3.539 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.709 -0.735 4.263 1.00 0.00 C ATOM 482 OH TYR A 28 -1.708 -0.677 5.641 1.00 0.00 O ATOM 0 H TYR A 28 -1.534 1.590 -0.919 1.00 0.00 H new ATOM 0 HA TYR A 28 0.389 -0.453 0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.610 -0.448 -0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.706 -1.948 -0.383 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.162 -1.895 1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.587 0.201 1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.163 -1.793 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.584 0.306 4.060 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.784 -0.654 5.967 1.00 0.00 H new ATOM 492 N ASN A 29 0.413 -1.798 -2.157 1.00 0.00 N ATOM 493 CA ASN A 29 0.751 -2.291 -3.487 1.00 0.00 C ATOM 494 C ASN A 29 -0.435 -3.014 -4.113 1.00 0.00 C ATOM 495 O ASN A 29 -0.390 -3.399 -5.281 1.00 0.00 O ATOM 496 CB ASN A 29 1.949 -3.240 -3.407 1.00 0.00 C ATOM 497 CG ASN A 29 3.240 -2.468 -3.648 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.963 -2.745 -4.605 1.00 0.00 O ATOM 499 ND2 ASN A 29 3.574 -1.508 -2.831 1.00 0.00 N ATOM 0 H ASN A 29 0.658 -2.426 -1.391 1.00 0.00 H new ATOM 0 HA ASN A 29 1.008 -1.436 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.979 -3.720 -2.429 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.846 -4.033 -4.148 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.436 -0.985 -2.984 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.973 -1.280 -2.039 1.00 0.00 H new ATOM 506 N MET A 30 -1.496 -3.196 -3.331 1.00 0.00 N ATOM 507 CA MET A 30 -2.688 -3.876 -3.827 1.00 0.00 C ATOM 508 C MET A 30 -3.945 -3.320 -3.167 1.00 0.00 C ATOM 509 O MET A 30 -3.947 -3.002 -1.978 1.00 0.00 O ATOM 510 CB MET A 30 -2.590 -5.378 -3.546 1.00 0.00 C ATOM 511 CG MET A 30 -1.496 -5.994 -4.420 1.00 0.00 C ATOM 512 SD MET A 30 0.043 -6.100 -3.475 1.00 0.00 S ATOM 513 CE MET A 30 -0.458 -7.450 -2.380 1.00 0.00 C ATOM 0 H MET A 30 -1.555 -2.886 -2.361 1.00 0.00 H new ATOM 0 HA MET A 30 -2.751 -3.707 -4.902 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.366 -5.547 -2.493 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.546 -5.859 -3.750 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.799 -6.986 -4.755 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.346 -5.388 -5.314 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.154 -7.222 -1.358 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.541 -7.567 -2.419 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.019 -8.376 -2.702 1.00 0.00 H new ATOM 523 N CYS A 31 -5.016 -3.210 -3.947 1.00 0.00 N ATOM 524 CA CYS A 31 -6.279 -2.702 -3.426 1.00 0.00 C ATOM 525 C CYS A 31 -6.758 -3.576 -2.272 1.00 0.00 C ATOM 526 O CYS A 31 -6.179 -4.627 -1.998 1.00 0.00 O ATOM 527 CB CYS A 31 -7.339 -2.686 -4.532 1.00 0.00 C ATOM 528 SG CYS A 31 -6.590 -2.141 -6.089 1.00 0.00 S ATOM 0 H CYS A 31 -5.035 -3.464 -4.935 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.123 -1.685 -3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.768 -3.681 -4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.155 -2.018 -4.257 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.492 -2.131 -7.025 1.00 0.00 H new ATOM 533 N LYS A 32 -7.816 -3.139 -1.599 1.00 0.00 N ATOM 534 CA LYS A 32 -8.353 -3.899 -0.478 1.00 0.00 C ATOM 535 C LYS A 32 -8.796 -5.285 -0.929 1.00 0.00 C ATOM 536 O LYS A 32 -8.575 -6.276 -0.232 1.00 0.00 O ATOM 537 CB LYS A 32 -9.541 -3.158 0.136 1.00 0.00 C ATOM 538 CG LYS A 32 -9.396 -3.144 1.659 1.00 0.00 C ATOM 539 CD LYS A 32 -10.715 -2.710 2.299 1.00 0.00 C ATOM 540 CE LYS A 32 -10.660 -2.977 3.804 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.389 -1.899 4.530 1.00 0.00 N ATOM 0 H LYS A 32 -8.314 -2.273 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.566 -4.008 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.585 -2.138 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.474 -3.645 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.116 -4.135 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.597 -2.462 1.952 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.892 -1.651 2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.546 -3.255 1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.106 -3.946 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.623 -3.018 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.351 -2.082 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.945 -0.981 4.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.381 -1.880 4.219 1.00 0.00 H new ATOM 555 N THR A 33 -9.418 -5.349 -2.099 1.00 0.00 N ATOM 556 CA THR A 33 -9.884 -6.621 -2.636 1.00 0.00 C ATOM 557 C THR A 33 -8.699 -7.536 -2.913 1.00 0.00 C ATOM 558 O THR A 33 -8.514 -8.551 -2.241 1.00 0.00 O ATOM 559 CB THR A 33 -10.669 -6.390 -3.929 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.535 -5.276 -3.765 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.491 -7.636 -4.257 1.00 0.00 C ATOM 0 H THR A 33 -9.611 -4.541 -2.691 1.00 0.00 H new ATOM 0 HA THR A 33 -10.537 -7.093 -1.901 1.00 0.00 H new ATOM 0 HB THR A 33 -9.975 -6.191 -4.745 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.037 -5.127 -4.594 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.050 -7.471 -5.178 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.824 -8.489 -4.385 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.186 -7.838 -3.442 1.00 0.00 H new ATOM 569 N CYS A 34 -7.895 -7.162 -3.901 1.00 0.00 N ATOM 570 CA CYS A 34 -6.720 -7.946 -4.257 1.00 0.00 C ATOM 571 C CYS A 34 -5.836 -8.159 -3.037 1.00 0.00 C ATOM 572 O CYS A 34 -5.122 -9.155 -2.942 1.00 0.00 O ATOM 573 CB CYS A 34 -5.921 -7.232 -5.346 1.00 0.00 C ATOM 574 SG CYS A 34 -5.833 -5.467 -4.966 1.00 0.00 S ATOM 0 H CYS A 34 -8.034 -6.325 -4.467 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.053 -8.915 -4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.917 -7.652 -5.410 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.393 -7.383 -6.317 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.786 -5.302 -3.677 1.00 0.00 H new ATOM 579 N PHE A 35 -5.893 -7.216 -2.101 1.00 0.00 N ATOM 580 CA PHE A 35 -5.091 -7.316 -0.889 1.00 0.00 C ATOM 581 C PHE A 35 -5.472 -8.576 -0.137 1.00 0.00 C ATOM 582 O PHE A 35 -4.614 -9.354 0.274 1.00 0.00 O ATOM 583 CB PHE A 35 -5.317 -6.096 0.003 1.00 0.00 C ATOM 584 CG PHE A 35 -4.812 -6.396 1.394 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.481 -6.785 1.586 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.675 -6.289 2.492 1.00 0.00 C ATOM 587 CE1 PHE A 35 -3.012 -7.069 2.876 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.206 -6.574 3.782 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.875 -6.963 3.972 1.00 0.00 C ATOM 0 H PHE A 35 -6.480 -6.383 -2.158 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.037 -7.356 -1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.797 -5.230 -0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.377 -5.845 0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.815 -6.866 0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.701 -5.987 2.345 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.985 -7.369 3.024 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.871 -6.493 4.629 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.514 -7.182 4.966 1.00 0.00 H new ATOM 599 N ASN A 36 -6.774 -8.779 0.013 1.00 0.00 N ATOM 600 CA ASN A 36 -7.280 -9.959 0.689 1.00 0.00 C ATOM 601 C ASN A 36 -6.924 -11.187 -0.130 1.00 0.00 C ATOM 602 O ASN A 36 -6.499 -12.213 0.400 1.00 0.00 O ATOM 603 CB ASN A 36 -8.796 -9.861 0.828 1.00 0.00 C ATOM 604 CG ASN A 36 -9.153 -8.807 1.869 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.662 -9.136 2.940 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.910 -7.549 1.617 1.00 0.00 N ATOM 0 H ASN A 36 -7.495 -8.142 -0.325 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.834 -10.034 1.681 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.242 -9.602 -0.132 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.207 -10.827 1.120 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.142 -6.836 2.309 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.488 -7.279 0.728 1.00 0.00 H new ATOM 613 N ASN A 37 -7.090 -11.051 -1.439 1.00 0.00 N ATOM 614 CA ASN A 37 -6.773 -12.131 -2.361 1.00 0.00 C ATOM 615 C ASN A 37 -5.275 -12.374 -2.362 1.00 0.00 C ATOM 616 O ASN A 37 -4.811 -13.506 -2.502 1.00 0.00 O ATOM 617 CB ASN A 37 -7.242 -11.768 -3.770 1.00 0.00 C ATOM 618 CG ASN A 37 -7.946 -12.961 -4.410 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.986 -12.800 -5.049 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.439 -14.156 -4.275 1.00 0.00 N ATOM 0 H ASN A 37 -7.442 -10.204 -1.885 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.285 -13.039 -2.041 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.920 -10.915 -3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.390 -11.468 -4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.904 -14.958 -4.699 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.577 -14.288 -3.745 1.00 0.00 H new ATOM 627 N SER A 38 -4.524 -11.294 -2.187 1.00 0.00 N ATOM 628 CA SER A 38 -3.075 -11.380 -2.149 1.00 0.00 C ATOM 629 C SER A 38 -2.665 -12.293 -1.013 1.00 0.00 C ATOM 630 O SER A 38 -1.637 -12.964 -1.076 1.00 0.00 O ATOM 631 CB SER A 38 -2.458 -9.997 -1.947 1.00 0.00 C ATOM 632 OG SER A 38 -2.590 -9.616 -0.583 1.00 0.00 O ATOM 0 H SER A 38 -4.896 -10.352 -2.070 1.00 0.00 H new ATOM 0 HA SER A 38 -2.717 -11.780 -3.098 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.406 -10.011 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.953 -9.268 -2.589 1.00 0.00 H new ATOM 0 HG SER A 38 -3.528 -9.695 -0.311 1.00 0.00 H new ATOM 638 N ILE A 39 -3.498 -12.335 0.019 1.00 0.00 N ATOM 639 CA ILE A 39 -3.215 -13.201 1.149 1.00 0.00 C ATOM 640 C ILE A 39 -3.280 -14.630 0.662 1.00 0.00 C ATOM 641 O ILE A 39 -2.579 -15.512 1.155 1.00 0.00 O ATOM 642 CB ILE A 39 -4.232 -12.980 2.271 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.502 -11.483 2.418 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.674 -13.528 3.586 1.00 0.00 C ATOM 645 CD1 ILE A 39 -3.186 -10.745 2.658 1.00 0.00 C ATOM 0 H ILE A 39 -4.357 -11.791 0.095 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.227 -12.977 1.551 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.160 -13.499 2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.986 -11.101 1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.186 -11.307 3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.400 -13.369 4.383 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.477 -14.595 3.481 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.747 -13.010 3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.381 -9.678 2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.720 -11.120 3.569 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.517 -10.910 1.814 1.00 0.00 H new ATOM 657 N LYS A 40 -4.116 -14.833 -0.344 1.00 0.00 N ATOM 658 CA LYS A 40 -4.259 -16.144 -0.947 1.00 0.00 C ATOM 659 C LYS A 40 -3.096 -16.386 -1.893 1.00 0.00 C ATOM 660 O LYS A 40 -2.206 -17.194 -1.630 1.00 0.00 O ATOM 661 CB LYS A 40 -5.575 -16.223 -1.722 1.00 0.00 C ATOM 662 CG LYS A 40 -6.497 -17.259 -1.072 1.00 0.00 C ATOM 663 CD LYS A 40 -5.871 -18.650 -1.199 1.00 0.00 C ATOM 664 CE LYS A 40 -6.655 -19.475 -2.222 1.00 0.00 C ATOM 665 NZ LYS A 40 -8.059 -19.648 -1.754 1.00 0.00 N ATOM 0 H LYS A 40 -4.703 -14.108 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.263 -16.903 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.060 -15.247 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.381 -16.495 -2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.654 -17.014 -0.022 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.475 -17.243 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.829 -18.564 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.876 -19.152 -0.231 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.643 -18.977 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.184 -20.448 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.395 -20.599 -2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.098 -19.531 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.666 -18.935 -2.206 1.00 0.00 H new ATOM 679 N SER A 41 -3.126 -15.655 -2.999 1.00 0.00 N ATOM 680 CA SER A 41 -2.091 -15.747 -4.017 1.00 0.00 C ATOM 681 C SER A 41 -0.773 -15.179 -3.510 1.00 0.00 C ATOM 682 O SER A 41 0.273 -15.822 -3.598 1.00 0.00 O ATOM 683 CB SER A 41 -2.526 -14.986 -5.269 1.00 0.00 C ATOM 684 OG SER A 41 -3.600 -15.680 -5.889 1.00 0.00 O ATOM 0 H SER A 41 -3.865 -14.985 -3.214 1.00 0.00 H new ATOM 0 HA SER A 41 -1.944 -16.800 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.835 -13.975 -5.005 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.689 -14.893 -5.962 1.00 0.00 H new ATOM 0 HG SER A 41 -3.883 -15.194 -6.692 1.00 0.00 H new ATOM 690 N GLY A 42 -0.834 -13.955 -2.994 1.00 0.00 N ATOM 691 CA GLY A 42 0.356 -13.282 -2.485 1.00 0.00 C ATOM 692 C GLY A 42 0.912 -14.000 -1.267 1.00 0.00 C ATOM 693 O GLY A 42 2.116 -14.231 -1.166 1.00 0.00 O ATOM 0 H GLY A 42 -1.693 -13.410 -2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.116 -13.241 -3.265 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.112 -12.252 -2.224 1.00 0.00 H new ATOM 697 N ASP A 43 0.023 -14.351 -0.347 1.00 0.00 N ATOM 698 CA ASP A 43 0.430 -15.045 0.867 1.00 0.00 C ATOM 699 C ASP A 43 1.422 -14.205 1.664 1.00 0.00 C ATOM 700 O ASP A 43 1.207 -13.924 2.843 1.00 0.00 O ATOM 701 CB ASP A 43 1.063 -16.382 0.498 1.00 0.00 C ATOM 702 CG ASP A 43 1.431 -17.156 1.759 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.050 -16.717 2.831 1.00 0.00 O ATOM 704 OD2 ASP A 43 2.088 -18.176 1.633 1.00 0.00 O ATOM 0 H ASP A 43 -0.978 -14.168 -0.417 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.451 -15.214 1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.370 -16.966 -0.107 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.953 -16.216 -0.109 1.00 0.00 H new ATOM 756 N HIS A 47 3.505 -8.284 -0.966 1.00 0.00 N ATOM 757 CA HIS A 47 3.156 -7.434 0.162 1.00 0.00 C ATOM 758 C HIS A 47 4.109 -6.246 0.253 1.00 0.00 C ATOM 759 O HIS A 47 5.257 -6.390 0.673 1.00 0.00 O ATOM 760 CB HIS A 47 3.213 -8.240 1.461 1.00 0.00 C ATOM 761 CG HIS A 47 1.865 -8.851 1.726 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.342 -8.961 3.005 1.00 0.00 N ATOM 763 CD2 HIS A 47 0.918 -9.382 0.886 1.00 0.00 C ATOM 764 CE1 HIS A 47 0.132 -9.539 2.899 1.00 0.00 C ATOM 765 NE2 HIS A 47 -0.176 -9.816 1.630 1.00 0.00 N ATOM 0 HA HIS A 47 2.143 -7.061 0.012 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.970 -9.020 1.385 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.502 -7.595 2.291 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.792 -8.659 3.869 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.008 -9.452 -0.188 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -0.512 -9.753 3.739 1.00 0.00 H new ATOM 774 N GLY A 48 3.623 -5.073 -0.139 1.00 0.00 N ATOM 775 CA GLY A 48 4.442 -3.868 -0.092 1.00 0.00 C ATOM 776 C GLY A 48 3.575 -2.618 -0.011 1.00 0.00 C ATOM 777 O GLY A 48 2.423 -2.619 -0.445 1.00 0.00 O ATOM 0 H GLY A 48 2.676 -4.932 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.107 -3.910 0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.074 -3.819 -0.979 1.00 0.00 H new ATOM 781 N HIS A 49 4.135 -1.551 0.549 1.00 0.00 N ATOM 782 CA HIS A 49 3.403 -0.299 0.682 1.00 0.00 C ATOM 783 C HIS A 49 4.314 0.888 0.395 1.00 0.00 C ATOM 784 O HIS A 49 5.534 0.798 0.535 1.00 0.00 O ATOM 785 CB HIS A 49 2.830 -0.177 2.096 1.00 0.00 C ATOM 786 CG HIS A 49 3.914 -0.447 3.098 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.545 -1.676 3.194 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.497 0.350 4.052 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.463 -1.585 4.174 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.475 -0.370 4.729 1.00 0.00 N ATOM 0 H HIS A 49 5.087 -1.528 0.915 1.00 0.00 H new ATOM 0 HA HIS A 49 2.588 -0.298 -0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.419 0.821 2.249 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.011 -0.883 2.231 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.236 1.380 4.247 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.111 -2.395 4.475 1.00 0.00 H new ATOM 0 HE2 HIS A 49 6.073 -0.041 5.487 1.00 0.00 H new ATOM 799 N VAL A 50 3.711 1.999 -0.008 1.00 0.00 N ATOM 800 CA VAL A 50 4.469 3.203 -0.317 1.00 0.00 C ATOM 801 C VAL A 50 4.169 4.293 0.711 1.00 0.00 C ATOM 802 O VAL A 50 3.011 4.664 0.910 1.00 0.00 O ATOM 803 CB VAL A 50 4.101 3.688 -1.725 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.120 5.217 -1.778 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.109 3.133 -2.733 1.00 0.00 C ATOM 0 H VAL A 50 2.702 2.091 -0.128 1.00 0.00 H new ATOM 0 HA VAL A 50 5.535 2.977 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 50 3.099 3.336 -1.972 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.857 5.550 -2.782 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.399 5.615 -1.064 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.117 5.577 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.849 3.477 -3.734 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.109 3.483 -2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.088 2.044 -2.706 1.00 0.00 H new ATOM 815 N ASP A 51 5.212 4.811 1.355 1.00 0.00 N ATOM 816 CA ASP A 51 5.025 5.862 2.345 1.00 0.00 C ATOM 817 C ASP A 51 5.617 7.170 1.847 1.00 0.00 C ATOM 818 O ASP A 51 6.738 7.205 1.343 1.00 0.00 O ATOM 819 CB ASP A 51 5.677 5.486 3.679 1.00 0.00 C ATOM 820 CG ASP A 51 5.388 4.027 4.013 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.223 3.666 4.044 1.00 0.00 O ATOM 822 OD2 ASP A 51 6.336 3.291 4.231 1.00 0.00 O ATOM 0 H ASP A 51 6.180 4.524 1.211 1.00 0.00 H new ATOM 0 HA ASP A 51 3.953 5.983 2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.754 5.648 3.624 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.298 6.130 4.472 1.00 0.00 H new ATOM 827 N TRP A 52 4.856 8.244 1.999 1.00 0.00 N ATOM 828 CA TRP A 52 5.312 9.553 1.568 1.00 0.00 C ATOM 829 C TRP A 52 5.605 10.421 2.781 1.00 0.00 C ATOM 830 O TRP A 52 4.852 10.417 3.753 1.00 0.00 O ATOM 831 CB TRP A 52 4.246 10.218 0.695 1.00 0.00 C ATOM 832 CG TRP A 52 4.322 9.653 -0.684 1.00 0.00 C ATOM 833 CD1 TRP A 52 4.341 8.333 -0.981 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.391 10.360 -1.957 1.00 0.00 C ATOM 835 NE1 TRP A 52 4.420 8.184 -2.354 1.00 0.00 N ATOM 836 CE2 TRP A 52 4.453 9.404 -2.999 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.407 11.722 -2.304 1.00 0.00 C ATOM 838 CZ2 TRP A 52 4.528 9.787 -4.338 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.482 12.111 -3.652 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.542 11.145 -4.666 1.00 0.00 C ATOM 0 H TRP A 52 3.925 8.233 2.416 1.00 0.00 H new ATOM 0 HA TRP A 52 6.225 9.437 0.983 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.255 10.049 1.117 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.401 11.297 0.669 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.301 7.527 -0.263 1.00 0.00 H new ATOM 0 HE1 TRP A 52 4.450 7.283 -2.831 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.361 12.474 -1.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 4.575 9.039 -5.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.493 13.160 -3.908 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.599 11.450 -5.700 1.00 0.00 H new ATOM 851 N LEU A 53 6.703 11.160 2.725 1.00 0.00 N ATOM 852 CA LEU A 53 7.081 12.018 3.835 1.00 0.00 C ATOM 853 C LEU A 53 6.858 13.476 3.467 1.00 0.00 C ATOM 854 O LEU A 53 6.754 13.821 2.290 1.00 0.00 O ATOM 855 CB LEU A 53 8.549 11.787 4.201 1.00 0.00 C ATOM 856 CG LEU A 53 8.772 12.109 5.680 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.913 10.807 6.470 1.00 0.00 C ATOM 858 CD2 LEU A 53 10.051 12.935 5.833 1.00 0.00 C ATOM 0 H LEU A 53 7.342 11.183 1.930 1.00 0.00 H new ATOM 0 HA LEU A 53 6.460 11.773 4.697 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.825 10.752 3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 53 9.191 12.414 3.582 1.00 0.00 H new ATOM 0 HG LEU A 53 7.922 12.676 6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.072 11.036 7.524 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.005 10.215 6.360 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.763 10.241 6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 53 10.212 13.165 6.886 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.899 12.366 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.955 13.863 5.269 1.00 0.00 H new ATOM 870 N MET A 54 6.773 14.324 4.480 1.00 0.00 N ATOM 871 CA MET A 54 6.549 15.737 4.254 1.00 0.00 C ATOM 872 C MET A 54 7.798 16.367 3.657 1.00 0.00 C ATOM 873 O MET A 54 8.104 17.531 3.915 1.00 0.00 O ATOM 874 CB MET A 54 6.199 16.424 5.575 1.00 0.00 C ATOM 875 CG MET A 54 7.486 16.745 6.337 1.00 0.00 C ATOM 876 SD MET A 54 7.180 16.641 8.118 1.00 0.00 S ATOM 877 CE MET A 54 8.911 16.671 8.644 1.00 0.00 C ATOM 0 H MET A 54 6.856 14.057 5.461 1.00 0.00 H new ATOM 0 HA MET A 54 5.720 15.862 3.558 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.638 17.339 5.384 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.559 15.777 6.176 1.00 0.00 H new ATOM 0 HG2 MET A 54 8.273 16.047 6.052 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.836 17.744 6.076 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.962 16.615 9.731 1.00 0.00 H new ATOM 0 HE2 MET A 54 9.437 15.820 8.212 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.378 17.596 8.306 1.00 0.00 H new ATOM 887 N TYR A 55 8.525 15.584 2.866 1.00 0.00 N ATOM 888 CA TYR A 55 9.747 16.080 2.255 1.00 0.00 C ATOM 889 C TYR A 55 10.379 15.031 1.338 1.00 0.00 C ATOM 890 O TYR A 55 11.027 15.372 0.349 1.00 0.00 O ATOM 891 CB TYR A 55 10.736 16.463 3.357 1.00 0.00 C ATOM 892 CG TYR A 55 10.904 17.964 3.395 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.485 18.634 2.312 1.00 0.00 C ATOM 894 CD2 TYR A 55 10.476 18.684 4.517 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.640 20.025 2.351 1.00 0.00 C ATOM 896 CE2 TYR A 55 10.630 20.075 4.556 1.00 0.00 C ATOM 897 CZ TYR A 55 11.212 20.745 3.474 1.00 0.00 C ATOM 898 OH TYR A 55 11.365 22.116 3.513 1.00 0.00 O ATOM 0 H TYR A 55 8.292 14.618 2.637 1.00 0.00 H new ATOM 0 HA TYR A 55 9.501 16.951 1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.377 16.104 4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 55 11.699 15.985 3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 55 11.814 18.078 1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 55 10.027 18.167 5.352 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.089 20.542 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 55 10.300 20.631 5.421 1.00 0.00 H new ATOM 0 HH TYR A 55 11.016 22.460 4.361 1.00 0.00 H new ATOM 908 N THR A 56 10.195 13.756 1.674 1.00 0.00 N ATOM 909 CA THR A 56 10.763 12.674 0.871 1.00 0.00 C ATOM 910 C THR A 56 9.776 11.515 0.751 1.00 0.00 C ATOM 911 O THR A 56 8.845 11.397 1.547 1.00 0.00 O ATOM 912 CB THR A 56 12.064 12.176 1.508 1.00 0.00 C ATOM 913 OG1 THR A 56 12.857 13.290 1.897 1.00 0.00 O ATOM 914 CG2 THR A 56 12.839 11.323 0.501 1.00 0.00 C ATOM 0 H THR A 56 9.663 13.448 2.488 1.00 0.00 H new ATOM 0 HA THR A 56 10.972 13.061 -0.126 1.00 0.00 H new ATOM 0 HB THR A 56 11.829 11.572 2.384 1.00 0.00 H new ATOM 0 HG1 THR A 56 13.689 12.972 2.306 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.764 10.971 0.958 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.232 10.468 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.074 11.922 -0.379 1.00 0.00 H new ATOM 922 N ASP A 57 9.985 10.666 -0.252 1.00 0.00 N ATOM 923 CA ASP A 57 9.102 9.523 -0.469 1.00 0.00 C ATOM 924 C ASP A 57 9.818 8.212 -0.147 1.00 0.00 C ATOM 925 O ASP A 57 11.021 8.080 -0.371 1.00 0.00 O ATOM 926 CB ASP A 57 8.628 9.503 -1.924 1.00 0.00 C ATOM 927 CG ASP A 57 9.762 9.933 -2.848 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.793 9.282 -2.832 1.00 0.00 O ATOM 929 OD2 ASP A 57 9.582 10.908 -3.560 1.00 0.00 O ATOM 0 H ASP A 57 10.750 10.746 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 57 8.244 9.622 0.196 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.290 8.502 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.775 10.171 -2.046 1.00 0.00 H new ATOM 934 N ALA A 58 9.068 7.244 0.380 1.00 0.00 N ATOM 935 CA ALA A 58 9.641 5.948 0.727 1.00 0.00 C ATOM 936 C ALA A 58 8.906 4.826 -0.001 1.00 0.00 C ATOM 937 O ALA A 58 7.748 4.982 -0.389 1.00 0.00 O ATOM 938 CB ALA A 58 9.550 5.723 2.237 1.00 0.00 C ATOM 0 H ALA A 58 8.071 7.333 0.574 1.00 0.00 H new ATOM 0 HA ALA A 58 10.687 5.941 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.980 4.753 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.100 6.508 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.505 5.747 2.546 1.00 0.00 H new ATOM 944 N LYS A 59 9.584 3.697 -0.181 1.00 0.00 N ATOM 945 CA LYS A 59 8.980 2.558 -0.863 1.00 0.00 C ATOM 946 C LYS A 59 9.375 1.254 -0.191 1.00 0.00 C ATOM 947 O LYS A 59 10.532 1.063 0.187 1.00 0.00 O ATOM 948 CB LYS A 59 9.429 2.510 -2.322 1.00 0.00 C ATOM 949 CG LYS A 59 8.821 3.684 -3.088 1.00 0.00 C ATOM 950 CD LYS A 59 8.095 3.168 -4.332 1.00 0.00 C ATOM 951 CE LYS A 59 9.109 2.538 -5.289 1.00 0.00 C ATOM 952 NZ LYS A 59 10.398 3.283 -5.208 1.00 0.00 N ATOM 0 H LYS A 59 10.543 3.547 0.133 1.00 0.00 H new ATOM 0 HA LYS A 59 7.898 2.680 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.517 2.551 -2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.121 1.568 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.125 4.227 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.603 4.386 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 59 7.342 2.433 -4.048 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.572 3.986 -4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.265 1.490 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 59 8.726 2.562 -6.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.939 3.137 -6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.205 4.298 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.950 2.934 -4.399 1.00 0.00 H new ATOM 966 N GLU A 60 8.416 0.349 -0.067 1.00 0.00 N ATOM 967 CA GLU A 60 8.687 -0.942 0.537 1.00 0.00 C ATOM 968 C GLU A 60 7.940 -2.034 -0.220 1.00 0.00 C ATOM 969 O GLU A 60 6.910 -2.532 0.233 1.00 0.00 O ATOM 970 CB GLU A 60 8.262 -0.928 2.006 1.00 0.00 C ATOM 971 CG GLU A 60 8.051 -2.360 2.501 1.00 0.00 C ATOM 972 CD GLU A 60 8.504 -2.481 3.953 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.258 -1.555 4.709 1.00 0.00 O ATOM 974 OE2 GLU A 60 9.091 -3.496 4.287 1.00 0.00 O ATOM 0 H GLU A 60 7.453 0.484 -0.374 1.00 0.00 H new ATOM 0 HA GLU A 60 9.756 -1.147 0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.024 -0.434 2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.342 -0.355 2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.999 -2.632 2.416 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.612 -3.056 1.877 1.00 0.00 H new