USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 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 55 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 56 THR OG1 : rot -50:sc= -2.95! USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= 0.128 USER MOD Set 2.2: A 34 CYS SG : rot 31:sc= -7.3! USER MOD Set 3.1: A 30 MET CE :methyl -153:sc= -0.21 (180deg=-0.722) USER MOD Set 3.2: A 38 SER OG : rot -49:sc= 0.387! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 24 HIS : no HD1:sc= -2.2! C(o=-2.2!,f=-5.4!) USER MOD Single : A 28 TYR OH : rot 7:sc= -2.97! USER MOD Single : A 29 ASN : amide:sc= -0.0722 K(o=-0.072,f=-1.7!) USER MOD Single : A 32 LYS NZ :NH3+ 160:sc= -0.08 (180deg=-0.84) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00144 USER MOD Single : A 36 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.79) USER MOD Single : A 37 ASN : amide:sc= -1.94! K(o=-1.9!,f=-0.29) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -0.359 K(o=-0.36,f=-1.3!) USER MOD Single : A 49 HIS : no HD1:sc= -11.5! C(o=-11!,f=-13!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 153:sc= -0.316 (180deg=-1.42!) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.576 1.935 -5.840 1.00 0.00 N ATOM 232 CA ARG A 16 -3.761 1.302 -4.810 1.00 0.00 C ATOM 233 C ARG A 16 -4.147 1.824 -3.429 1.00 0.00 C ATOM 234 O ARG A 16 -3.826 2.959 -3.073 1.00 0.00 O ATOM 235 CB ARG A 16 -2.279 1.586 -5.069 1.00 0.00 C ATOM 236 CG ARG A 16 -2.134 2.908 -5.825 1.00 0.00 C ATOM 237 CD ARG A 16 -0.875 3.634 -5.351 1.00 0.00 C ATOM 238 NE ARG A 16 0.310 2.838 -5.648 1.00 0.00 N ATOM 239 CZ ARG A 16 0.707 2.637 -6.901 1.00 0.00 C ATOM 240 NH1 ARG A 16 0.032 3.154 -7.890 1.00 0.00 N ATOM 241 NH2 ARG A 16 1.772 1.922 -7.141 1.00 0.00 N ATOM 0 HA ARG A 16 -3.935 0.227 -4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.737 1.634 -4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.839 0.774 -5.648 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.076 2.721 -6.897 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.011 3.533 -5.657 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.801 4.605 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.937 3.821 -4.279 1.00 0.00 H new ATOM 0 HE ARG A 16 0.844 2.428 -4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.801 3.713 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.337 3.000 -8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.300 1.517 -6.367 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.077 1.768 -8.102 1.00 0.00 H new ATOM 255 N ASP A 17 -4.837 0.992 -2.657 1.00 0.00 N ATOM 256 CA ASP A 17 -5.261 1.382 -1.317 1.00 0.00 C ATOM 257 C ASP A 17 -4.215 2.279 -0.664 1.00 0.00 C ATOM 258 O ASP A 17 -3.014 2.086 -0.853 1.00 0.00 O ATOM 259 CB ASP A 17 -5.480 0.137 -0.455 1.00 0.00 C ATOM 260 CG ASP A 17 -6.366 0.478 0.737 1.00 0.00 C ATOM 261 OD1 ASP A 17 -5.865 1.091 1.667 1.00 0.00 O ATOM 262 OD2 ASP A 17 -7.532 0.121 0.706 1.00 0.00 O ATOM 0 H ASP A 17 -5.113 0.050 -2.933 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.197 1.935 -1.399 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.943 -0.650 -1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.521 -0.248 -0.108 1.00 0.00 H new ATOM 267 N TRP A 18 -4.679 3.258 0.104 1.00 0.00 N ATOM 268 CA TRP A 18 -3.775 4.179 0.779 1.00 0.00 C ATOM 269 C TRP A 18 -4.280 4.496 2.180 1.00 0.00 C ATOM 270 O TRP A 18 -5.474 4.391 2.459 1.00 0.00 O ATOM 271 CB TRP A 18 -3.654 5.472 -0.022 1.00 0.00 C ATOM 272 CG TRP A 18 -5.024 6.011 -0.294 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.870 6.485 0.648 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.720 6.135 -1.570 1.00 0.00 C ATOM 275 NE1 TRP A 18 -7.041 6.894 0.033 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.996 6.698 -1.334 1.00 0.00 C ATOM 277 CE3 TRP A 18 -5.370 5.817 -2.895 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.895 6.937 -2.376 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -6.271 6.056 -3.946 1.00 0.00 C ATOM 280 CH2 TRP A 18 -7.531 6.616 -3.687 1.00 0.00 C ATOM 0 H TRP A 18 -5.669 3.433 0.274 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.797 3.705 0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.065 6.203 0.532 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.130 5.286 -0.960 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.666 6.536 1.707 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.839 7.291 0.528 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.402 5.386 -3.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.864 7.367 -2.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.992 5.807 -4.959 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.219 6.799 -4.499 1.00 0.00 H new ATOM 291 N ARG A 19 -3.363 4.881 3.057 1.00 0.00 N ATOM 292 CA ARG A 19 -3.723 5.208 4.427 1.00 0.00 C ATOM 293 C ARG A 19 -2.918 6.404 4.925 1.00 0.00 C ATOM 294 O ARG A 19 -1.871 6.734 4.369 1.00 0.00 O ATOM 295 CB ARG A 19 -3.467 3.998 5.324 1.00 0.00 C ATOM 296 CG ARG A 19 -3.620 4.400 6.790 1.00 0.00 C ATOM 297 CD ARG A 19 -3.997 3.171 7.619 1.00 0.00 C ATOM 298 NE ARG A 19 -3.584 1.952 6.933 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.301 0.847 7.616 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.420 0.836 8.916 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.909 -0.227 6.987 1.00 0.00 N ATOM 0 H ARG A 19 -2.370 4.974 2.845 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.781 5.469 4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.168 3.199 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.465 3.608 5.147 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.689 4.829 7.160 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.387 5.168 6.889 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.521 3.224 8.598 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.074 3.154 7.788 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.511 1.947 5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.730 1.675 9.407 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.203 -0.011 9.441 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.820 -0.219 5.971 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.692 -1.075 7.511 1.00 0.00 H new ATOM 315 N VAL A 20 -3.412 7.048 5.977 1.00 0.00 N ATOM 316 CA VAL A 20 -2.725 8.202 6.542 1.00 0.00 C ATOM 317 C VAL A 20 -2.117 7.840 7.890 1.00 0.00 C ATOM 318 O VAL A 20 -2.827 7.465 8.824 1.00 0.00 O ATOM 319 CB VAL A 20 -3.706 9.363 6.711 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.982 10.564 7.325 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.273 9.752 5.344 1.00 0.00 C ATOM 0 H VAL A 20 -4.278 6.793 6.452 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.928 8.504 5.863 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.519 9.057 7.370 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.683 11.390 7.444 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.579 10.287 8.299 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.167 10.872 6.669 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.973 10.579 5.462 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.459 10.056 4.686 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.792 8.898 4.909 1.00 0.00 H new ATOM 331 N LYS A 21 -0.798 7.942 7.976 1.00 0.00 N ATOM 332 CA LYS A 21 -0.095 7.607 9.206 1.00 0.00 C ATOM 333 C LYS A 21 0.780 8.772 9.664 1.00 0.00 C ATOM 334 O LYS A 21 1.876 8.981 9.145 1.00 0.00 O ATOM 335 CB LYS A 21 0.772 6.368 8.968 1.00 0.00 C ATOM 336 CG LYS A 21 1.132 5.711 10.306 1.00 0.00 C ATOM 337 CD LYS A 21 1.356 4.210 10.094 1.00 0.00 C ATOM 338 CE LYS A 21 0.070 3.445 10.419 1.00 0.00 C ATOM 339 NZ LYS A 21 0.116 2.100 9.774 1.00 0.00 N ATOM 0 H LYS A 21 -0.196 8.252 7.213 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.827 7.402 9.987 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.238 5.657 8.337 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.681 6.648 8.435 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.031 6.169 10.718 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.332 5.872 11.029 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.653 4.019 9.063 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.169 3.860 10.730 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.040 3.339 11.498 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.797 4.002 10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.757 1.579 9.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.202 2.212 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.935 1.570 10.134 1.00 0.00 H new ATOM 353 N ASN A 22 0.286 9.525 10.641 1.00 0.00 N ATOM 354 CA ASN A 22 1.028 10.665 11.170 1.00 0.00 C ATOM 355 C ASN A 22 1.309 11.687 10.074 1.00 0.00 C ATOM 356 O ASN A 22 0.429 12.029 9.285 1.00 0.00 O ATOM 357 CB ASN A 22 2.352 10.192 11.774 1.00 0.00 C ATOM 358 CG ASN A 22 2.087 9.190 12.891 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.112 9.327 13.630 1.00 0.00 O ATOM 360 ND2 ASN A 22 2.902 8.185 13.060 1.00 0.00 N ATOM 0 H ASN A 22 -0.621 9.368 11.081 1.00 0.00 H new ATOM 0 HA ASN A 22 0.420 11.137 11.942 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.970 9.733 11.002 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.909 11.044 12.163 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.732 7.510 13.806 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.709 8.074 12.446 1.00 0.00 H new ATOM 367 N ARG A 23 2.546 12.173 10.042 1.00 0.00 N ATOM 368 CA ARG A 23 2.949 13.161 9.050 1.00 0.00 C ATOM 369 C ARG A 23 3.258 12.492 7.714 1.00 0.00 C ATOM 370 O ARG A 23 3.597 13.161 6.738 1.00 0.00 O ATOM 371 CB ARG A 23 4.190 13.910 9.544 1.00 0.00 C ATOM 372 CG ARG A 23 3.870 14.610 10.867 1.00 0.00 C ATOM 373 CD ARG A 23 5.039 14.428 11.839 1.00 0.00 C ATOM 374 NE ARG A 23 5.098 15.550 12.772 1.00 0.00 N ATOM 375 CZ ARG A 23 5.480 15.377 14.034 1.00 0.00 C ATOM 376 NH1 ARG A 23 5.811 14.189 14.462 1.00 0.00 N ATOM 377 NH2 ARG A 23 5.522 16.398 14.845 1.00 0.00 N ATOM 0 H ARG A 23 3.284 11.899 10.690 1.00 0.00 H new ATOM 0 HA ARG A 23 2.127 13.862 8.907 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.018 13.214 9.679 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.507 14.641 8.800 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.689 15.671 10.694 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.958 14.197 11.298 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.922 13.494 12.389 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.975 14.357 11.285 1.00 0.00 H new ATOM 0 HE ARG A 23 4.842 16.483 12.450 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.777 13.391 13.828 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.104 14.059 15.430 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.262 17.326 14.511 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.815 16.268 15.813 1.00 0.00 H new ATOM 391 N HIS A 24 3.146 11.166 7.677 1.00 0.00 N ATOM 392 CA HIS A 24 3.424 10.421 6.457 1.00 0.00 C ATOM 393 C HIS A 24 2.173 9.725 5.936 1.00 0.00 C ATOM 394 O HIS A 24 1.221 9.488 6.679 1.00 0.00 O ATOM 395 CB HIS A 24 4.501 9.367 6.720 1.00 0.00 C ATOM 396 CG HIS A 24 5.600 9.967 7.553 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.849 11.329 7.575 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.522 9.403 8.400 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.882 11.539 8.411 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.330 10.398 8.941 1.00 0.00 N ATOM 0 H HIS A 24 2.867 10.591 8.472 1.00 0.00 H new ATOM 0 HA HIS A 24 3.770 11.133 5.708 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.067 8.510 7.235 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.905 9.001 5.776 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.607 8.348 8.614 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.298 12.512 8.627 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.099 10.281 9.601 1.00 0.00 H new ATOM 409 N LEU A 25 2.207 9.374 4.658 1.00 0.00 N ATOM 410 CA LEU A 25 1.100 8.669 4.031 1.00 0.00 C ATOM 411 C LEU A 25 1.538 7.242 3.762 1.00 0.00 C ATOM 412 O LEU A 25 2.732 6.957 3.760 1.00 0.00 O ATOM 413 CB LEU A 25 0.704 9.339 2.714 1.00 0.00 C ATOM 414 CG LEU A 25 -0.221 10.524 3.000 1.00 0.00 C ATOM 415 CD1 LEU A 25 0.596 11.687 3.567 1.00 0.00 C ATOM 416 CD2 LEU A 25 -0.905 10.967 1.703 1.00 0.00 C ATOM 0 H LEU A 25 2.991 9.567 4.035 1.00 0.00 H new ATOM 0 HA LEU A 25 0.236 8.689 4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.594 9.679 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.202 8.621 2.065 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.977 10.223 3.725 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.064 12.530 3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.081 11.374 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.354 11.986 2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.563 11.811 1.909 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.149 11.265 0.976 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.490 10.141 1.300 1.00 0.00 H new ATOM 428 N ARG A 26 0.591 6.344 3.557 1.00 0.00 N ATOM 429 CA ARG A 26 0.951 4.957 3.311 1.00 0.00 C ATOM 430 C ARG A 26 0.185 4.394 2.122 1.00 0.00 C ATOM 431 O ARG A 26 -1.043 4.327 2.134 1.00 0.00 O ATOM 432 CB ARG A 26 0.655 4.121 4.556 1.00 0.00 C ATOM 433 CG ARG A 26 1.590 2.909 4.623 1.00 0.00 C ATOM 434 CD ARG A 26 1.813 2.526 6.086 1.00 0.00 C ATOM 435 NE ARG A 26 2.138 1.109 6.197 1.00 0.00 N ATOM 436 CZ ARG A 26 2.888 0.654 7.193 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.359 1.481 8.087 1.00 0.00 N ATOM 438 NH2 ARG A 26 3.155 -0.619 7.277 1.00 0.00 N ATOM 0 H ARG A 26 -0.410 6.541 3.555 1.00 0.00 H new ATOM 0 HA ARG A 26 2.016 4.915 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.778 4.733 5.450 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.382 3.787 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.158 2.071 4.077 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.542 3.142 4.147 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.621 3.125 6.506 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.917 2.747 6.667 1.00 0.00 H new ATOM 0 HE ARG A 26 1.783 0.457 5.498 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.151 2.477 8.020 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.935 1.131 8.852 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.788 -1.264 6.578 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.731 -0.970 8.042 1.00 0.00 H new ATOM 452 N ILE A 27 0.926 3.974 1.103 1.00 0.00 N ATOM 453 CA ILE A 27 0.313 3.401 -0.085 1.00 0.00 C ATOM 454 C ILE A 27 0.596 1.902 -0.135 1.00 0.00 C ATOM 455 O ILE A 27 1.656 1.444 0.291 1.00 0.00 O ATOM 456 CB ILE A 27 0.848 4.083 -1.355 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.191 5.081 -1.874 1.00 0.00 C ATOM 458 CG2 ILE A 27 1.120 3.040 -2.447 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.380 6.202 -0.852 1.00 0.00 C ATOM 0 H ILE A 27 1.945 4.020 1.077 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.764 3.564 -0.038 1.00 0.00 H new ATOM 0 HB ILE A 27 1.776 4.599 -1.109 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.133 5.496 -2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.139 4.574 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.498 3.538 -3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.860 2.324 -2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.195 2.516 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.120 6.912 -1.223 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.724 5.779 0.092 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.569 6.715 -0.696 1.00 0.00 H new ATOM 471 N TYR A 28 -0.360 1.152 -0.658 1.00 0.00 N ATOM 472 CA TYR A 28 -0.230 -0.300 -0.770 1.00 0.00 C ATOM 473 C TYR A 28 -0.057 -0.686 -2.238 1.00 0.00 C ATOM 474 O TYR A 28 -0.587 -0.021 -3.127 1.00 0.00 O ATOM 475 CB TYR A 28 -1.491 -0.978 -0.217 1.00 0.00 C ATOM 476 CG TYR A 28 -1.483 -1.040 1.305 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.534 -0.334 2.067 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.446 -1.822 1.958 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.556 -0.417 3.465 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.463 -1.902 3.355 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.519 -1.200 4.107 1.00 0.00 C ATOM 482 OH TYR A 28 -1.538 -1.279 5.484 1.00 0.00 O ATOM 0 H TYR A 28 -1.241 1.523 -1.015 1.00 0.00 H new ATOM 0 HA TYR A 28 0.639 -0.626 -0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.373 -0.433 -0.553 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.567 -1.988 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.212 0.272 1.574 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.179 -2.366 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.173 0.126 4.048 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.207 -2.507 3.852 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.889 -0.647 5.857 1.00 0.00 H new ATOM 492 N ASN A 29 0.693 -1.755 -2.488 1.00 0.00 N ATOM 493 CA ASN A 29 0.929 -2.202 -3.857 1.00 0.00 C ATOM 494 C ASN A 29 -0.341 -2.798 -4.458 1.00 0.00 C ATOM 495 O ASN A 29 -0.483 -2.879 -5.679 1.00 0.00 O ATOM 496 CB ASN A 29 2.047 -3.244 -3.885 1.00 0.00 C ATOM 497 CG ASN A 29 3.407 -2.555 -3.856 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.484 -1.336 -3.701 1.00 0.00 O ATOM 499 ND2 ASN A 29 4.490 -3.268 -3.996 1.00 0.00 N ATOM 0 H ASN A 29 1.143 -2.322 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 29 1.225 -1.337 -4.451 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.952 -3.914 -3.030 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.961 -3.857 -4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.404 -2.816 -3.977 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.423 -4.278 -4.124 1.00 0.00 H new ATOM 506 N MET A 30 -1.263 -3.215 -3.596 1.00 0.00 N ATOM 507 CA MET A 30 -2.517 -3.802 -4.056 1.00 0.00 C ATOM 508 C MET A 30 -3.704 -3.162 -3.337 1.00 0.00 C ATOM 509 O MET A 30 -3.597 -2.769 -2.176 1.00 0.00 O ATOM 510 CB MET A 30 -2.506 -5.312 -3.800 1.00 0.00 C ATOM 511 CG MET A 30 -1.475 -5.978 -4.714 1.00 0.00 C ATOM 512 SD MET A 30 -1.106 -7.640 -4.096 1.00 0.00 S ATOM 513 CE MET A 30 -0.022 -7.145 -2.734 1.00 0.00 C ATOM 0 H MET A 30 -1.167 -3.158 -2.582 1.00 0.00 H new ATOM 0 HA MET A 30 -2.618 -3.617 -5.125 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.265 -5.513 -2.756 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.495 -5.730 -3.985 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.858 -6.034 -5.733 1.00 0.00 H new ATOM 0 HG3 MET A 30 -0.564 -5.381 -4.749 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.682 -7.949 -2.519 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.528 -6.247 -3.015 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.622 -6.941 -1.847 1.00 0.00 H new ATOM 523 N CYS A 31 -4.833 -3.053 -4.035 1.00 0.00 N ATOM 524 CA CYS A 31 -6.031 -2.450 -3.448 1.00 0.00 C ATOM 525 C CYS A 31 -6.558 -3.290 -2.288 1.00 0.00 C ATOM 526 O CYS A 31 -6.126 -4.422 -2.077 1.00 0.00 O ATOM 527 CB CYS A 31 -7.133 -2.319 -4.504 1.00 0.00 C ATOM 528 SG CYS A 31 -6.394 -1.987 -6.122 1.00 0.00 S ATOM 0 H CYS A 31 -4.945 -3.370 -4.998 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.754 -1.463 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.722 -3.235 -4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.815 -1.513 -4.233 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.333 -1.879 -7.014 1.00 0.00 H new ATOM 533 N LYS A 32 -7.502 -2.717 -1.547 1.00 0.00 N ATOM 534 CA LYS A 32 -8.103 -3.401 -0.406 1.00 0.00 C ATOM 535 C LYS A 32 -8.636 -4.773 -0.809 1.00 0.00 C ATOM 536 O LYS A 32 -8.488 -5.749 -0.075 1.00 0.00 O ATOM 537 CB LYS A 32 -9.250 -2.557 0.147 1.00 0.00 C ATOM 538 CG LYS A 32 -9.170 -2.515 1.673 1.00 0.00 C ATOM 539 CD LYS A 32 -10.562 -2.244 2.245 1.00 0.00 C ATOM 540 CE LYS A 32 -10.529 -2.414 3.764 1.00 0.00 C ATOM 541 NZ LYS A 32 -9.309 -1.757 4.309 1.00 0.00 N ATOM 0 H LYS A 32 -7.868 -1.780 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.336 -3.537 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.198 -1.546 -0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.206 -2.977 -0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.785 -3.461 2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.476 -1.737 1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.883 -1.234 1.988 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.287 -2.930 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.422 -1.975 4.210 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.531 -3.473 4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.440 -1.569 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.489 -2.382 4.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.145 -0.860 3.809 1.00 0.00 H new ATOM 555 N THR A 33 -9.258 -4.836 -1.979 1.00 0.00 N ATOM 556 CA THR A 33 -9.810 -6.092 -2.473 1.00 0.00 C ATOM 557 C THR A 33 -8.691 -7.098 -2.715 1.00 0.00 C ATOM 558 O THR A 33 -8.598 -8.119 -2.034 1.00 0.00 O ATOM 559 CB THR A 33 -10.568 -5.843 -3.778 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.386 -4.689 -3.635 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.440 -7.054 -4.102 1.00 0.00 C ATOM 0 H THR A 33 -9.393 -4.038 -2.600 1.00 0.00 H new ATOM 0 HA THR A 33 -10.494 -6.496 -1.727 1.00 0.00 H new ATOM 0 HB THR A 33 -9.857 -5.685 -4.589 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.871 -4.526 -4.471 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.980 -6.875 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.810 -7.937 -4.212 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.153 -7.215 -3.294 1.00 0.00 H new ATOM 569 N CYS A 34 -7.842 -6.788 -3.684 1.00 0.00 N ATOM 570 CA CYS A 34 -6.717 -7.652 -4.015 1.00 0.00 C ATOM 571 C CYS A 34 -5.799 -7.811 -2.810 1.00 0.00 C ATOM 572 O CYS A 34 -5.109 -8.818 -2.672 1.00 0.00 O ATOM 573 CB CYS A 34 -5.931 -7.054 -5.181 1.00 0.00 C ATOM 574 SG CYS A 34 -5.762 -5.273 -4.932 1.00 0.00 S ATOM 0 H CYS A 34 -7.910 -5.945 -4.255 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.101 -8.632 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.947 -7.519 -5.248 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.444 -7.255 -6.122 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.724 -5.015 -3.659 1.00 0.00 H new ATOM 579 N PHE A 35 -5.797 -6.806 -1.942 1.00 0.00 N ATOM 580 CA PHE A 35 -4.961 -6.836 -0.749 1.00 0.00 C ATOM 581 C PHE A 35 -5.246 -8.105 0.035 1.00 0.00 C ATOM 582 O PHE A 35 -4.337 -8.855 0.388 1.00 0.00 O ATOM 583 CB PHE A 35 -5.257 -5.611 0.120 1.00 0.00 C ATOM 584 CG PHE A 35 -4.672 -5.793 1.503 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.395 -6.349 1.669 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.414 -5.402 2.624 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.864 -6.508 2.955 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.882 -5.562 3.909 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.607 -6.116 4.075 1.00 0.00 C ATOM 0 H PHE A 35 -6.363 -5.963 -2.042 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.911 -6.820 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.839 -4.718 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.334 -5.459 0.191 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.822 -6.654 0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.398 -4.976 2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.880 -6.934 3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.455 -5.258 4.772 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.197 -6.241 5.066 1.00 0.00 H new ATOM 599 N ASN A 36 -6.527 -8.344 0.274 1.00 0.00 N ATOM 600 CA ASN A 36 -6.957 -9.532 0.986 1.00 0.00 C ATOM 601 C ASN A 36 -6.643 -10.756 0.145 1.00 0.00 C ATOM 602 O ASN A 36 -6.160 -11.772 0.645 1.00 0.00 O ATOM 603 CB ASN A 36 -8.462 -9.456 1.236 1.00 0.00 C ATOM 604 CG ASN A 36 -8.766 -8.383 2.277 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.325 -8.681 3.332 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.430 -7.143 2.038 1.00 0.00 N ATOM 0 H ASN A 36 -7.286 -7.728 -0.017 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.435 -9.600 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.982 -9.229 0.305 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.831 -10.422 1.580 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.631 -6.418 2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.967 -6.900 1.162 1.00 0.00 H new ATOM 613 N ASN A 37 -6.914 -10.628 -1.146 1.00 0.00 N ATOM 614 CA ASN A 37 -6.658 -11.705 -2.090 1.00 0.00 C ATOM 615 C ASN A 37 -5.163 -11.933 -2.218 1.00 0.00 C ATOM 616 O ASN A 37 -4.705 -13.054 -2.442 1.00 0.00 O ATOM 617 CB ASN A 37 -7.247 -11.346 -3.454 1.00 0.00 C ATOM 618 CG ASN A 37 -8.041 -12.524 -4.010 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.908 -12.340 -4.865 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.798 -13.728 -3.574 1.00 0.00 N ATOM 0 H ASN A 37 -7.312 -9.787 -1.564 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.128 -12.619 -1.727 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.894 -10.473 -3.361 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.447 -11.078 -4.145 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.326 -14.520 -3.941 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.080 -13.879 -2.866 1.00 0.00 H new ATOM 627 N SER A 38 -4.407 -10.855 -2.060 1.00 0.00 N ATOM 628 CA SER A 38 -2.961 -10.936 -2.143 1.00 0.00 C ATOM 629 C SER A 38 -2.467 -11.882 -1.073 1.00 0.00 C ATOM 630 O SER A 38 -1.460 -12.567 -1.243 1.00 0.00 O ATOM 631 CB SER A 38 -2.338 -9.556 -1.940 1.00 0.00 C ATOM 632 OG SER A 38 -2.340 -9.238 -0.554 1.00 0.00 O ATOM 0 H SER A 38 -4.771 -9.920 -1.875 1.00 0.00 H new ATOM 0 HA SER A 38 -2.673 -11.302 -3.129 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.319 -9.544 -2.326 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.899 -8.806 -2.498 1.00 0.00 H new ATOM 0 HG SER A 38 -3.232 -9.402 -0.182 1.00 0.00 H new ATOM 638 N ILE A 39 -3.210 -11.942 0.020 1.00 0.00 N ATOM 639 CA ILE A 39 -2.851 -12.845 1.093 1.00 0.00 C ATOM 640 C ILE A 39 -3.005 -14.256 0.576 1.00 0.00 C ATOM 641 O ILE A 39 -2.266 -15.166 0.948 1.00 0.00 O ATOM 642 CB ILE A 39 -3.755 -12.628 2.310 1.00 0.00 C ATOM 643 CG1 ILE A 39 -3.942 -11.126 2.540 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.114 -13.261 3.549 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.875 -10.900 3.732 1.00 0.00 C ATOM 0 H ILE A 39 -4.049 -11.386 0.184 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.824 -12.661 1.408 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.724 -13.094 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.977 -10.654 2.726 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.358 -10.660 1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.760 -13.105 4.413 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.981 -14.330 3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.144 -12.799 3.733 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.006 -9.830 3.894 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.843 -11.358 3.528 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.441 -11.351 4.624 1.00 0.00 H new ATOM 657 N LYS A 40 -3.968 -14.405 -0.320 1.00 0.00 N ATOM 658 CA LYS A 40 -4.230 -15.687 -0.945 1.00 0.00 C ATOM 659 C LYS A 40 -3.204 -15.932 -2.036 1.00 0.00 C ATOM 660 O LYS A 40 -2.324 -16.785 -1.918 1.00 0.00 O ATOM 661 CB LYS A 40 -5.632 -15.686 -1.557 1.00 0.00 C ATOM 662 CG LYS A 40 -6.504 -16.733 -0.859 1.00 0.00 C ATOM 663 CD LYS A 40 -7.751 -17.002 -1.705 1.00 0.00 C ATOM 664 CE LYS A 40 -8.348 -18.356 -1.319 1.00 0.00 C ATOM 665 NZ LYS A 40 -9.820 -18.215 -1.132 1.00 0.00 N ATOM 0 H LYS A 40 -4.581 -13.651 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.165 -16.475 -0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.082 -14.699 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.573 -15.901 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.941 -17.656 -0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.792 -16.381 0.131 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.486 -16.212 -1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.493 -16.995 -2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.138 -19.092 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.887 -18.720 -0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.226 -19.136 -0.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.010 -17.525 -0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.253 -17.886 -2.019 1.00 0.00 H new ATOM 679 N SER A 41 -3.345 -15.157 -3.101 1.00 0.00 N ATOM 680 CA SER A 41 -2.456 -15.246 -4.244 1.00 0.00 C ATOM 681 C SER A 41 -1.057 -14.765 -3.888 1.00 0.00 C ATOM 682 O SER A 41 -0.066 -15.454 -4.131 1.00 0.00 O ATOM 683 CB SER A 41 -3.003 -14.399 -5.390 1.00 0.00 C ATOM 684 OG SER A 41 -4.203 -14.985 -5.875 1.00 0.00 O ATOM 0 H SER A 41 -4.076 -14.452 -3.195 1.00 0.00 H new ATOM 0 HA SER A 41 -2.398 -16.291 -4.548 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.194 -13.382 -5.047 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.267 -14.332 -6.192 1.00 0.00 H new ATOM 0 HG SER A 41 -4.558 -14.443 -6.610 1.00 0.00 H new ATOM 690 N GLY A 42 -0.990 -13.565 -3.323 1.00 0.00 N ATOM 691 CA GLY A 42 0.289 -12.976 -2.949 1.00 0.00 C ATOM 692 C GLY A 42 0.959 -13.779 -1.846 1.00 0.00 C ATOM 693 O GLY A 42 2.151 -14.072 -1.920 1.00 0.00 O ATOM 0 H GLY A 42 -1.802 -12.984 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.942 -12.934 -3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.137 -11.950 -2.615 1.00 0.00 H new ATOM 697 N ASP A 43 0.185 -14.131 -0.827 1.00 0.00 N ATOM 698 CA ASP A 43 0.719 -14.900 0.290 1.00 0.00 C ATOM 699 C ASP A 43 1.850 -14.137 0.967 1.00 0.00 C ATOM 700 O ASP A 43 1.795 -13.848 2.163 1.00 0.00 O ATOM 701 CB ASP A 43 1.236 -16.246 -0.215 1.00 0.00 C ATOM 702 CG ASP A 43 1.916 -17.007 0.920 1.00 0.00 C ATOM 703 OD1 ASP A 43 2.821 -16.451 1.520 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.523 -18.134 1.170 1.00 0.00 O ATOM 0 H ASP A 43 -0.805 -13.899 -0.751 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.077 -15.064 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.410 -16.835 -0.614 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.941 -16.090 -1.032 1.00 0.00 H new ATOM 756 N HIS A 47 3.783 -8.333 -1.700 1.00 0.00 N ATOM 757 CA HIS A 47 3.607 -7.551 -0.480 1.00 0.00 C ATOM 758 C HIS A 47 4.513 -6.324 -0.499 1.00 0.00 C ATOM 759 O HIS A 47 5.470 -6.261 -1.270 1.00 0.00 O ATOM 760 CB HIS A 47 3.939 -8.409 0.741 1.00 0.00 C ATOM 761 CG HIS A 47 5.406 -8.740 0.733 1.00 0.00 C ATOM 762 ND1 HIS A 47 6.000 -9.431 -0.312 1.00 0.00 N ATOM 763 CD2 HIS A 47 6.412 -8.482 1.632 1.00 0.00 C ATOM 764 CE1 HIS A 47 7.306 -9.564 -0.020 1.00 0.00 C ATOM 765 NE2 HIS A 47 7.611 -9.003 1.154 1.00 0.00 N ATOM 0 HA HIS A 47 2.568 -7.225 -0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.680 -7.876 1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.348 -9.325 0.728 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.532 -9.776 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 47 6.291 -7.955 2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 47 8.021 -10.063 -0.657 1.00 0.00 H new ATOM 774 N GLY A 48 4.207 -5.353 0.354 1.00 0.00 N ATOM 775 CA GLY A 48 5.008 -4.138 0.425 1.00 0.00 C ATOM 776 C GLY A 48 4.146 -2.893 0.252 1.00 0.00 C ATOM 777 O GLY A 48 3.205 -2.881 -0.544 1.00 0.00 O ATOM 0 H GLY A 48 3.418 -5.383 1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.523 -4.095 1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.776 -4.161 -0.348 1.00 0.00 H new ATOM 781 N HIS A 49 4.482 -1.844 0.994 1.00 0.00 N ATOM 782 CA HIS A 49 3.742 -0.590 0.912 1.00 0.00 C ATOM 783 C HIS A 49 4.711 0.583 0.813 1.00 0.00 C ATOM 784 O HIS A 49 5.881 0.466 1.174 1.00 0.00 O ATOM 785 CB HIS A 49 2.842 -0.420 2.139 1.00 0.00 C ATOM 786 CG HIS A 49 3.642 -0.649 3.390 1.00 0.00 C ATOM 787 ND1 HIS A 49 3.393 -1.712 4.244 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.687 0.044 3.949 1.00 0.00 C ATOM 789 CE1 HIS A 49 4.269 -1.628 5.262 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.080 -0.575 5.130 1.00 0.00 N ATOM 0 H HIS A 49 5.258 -1.836 1.656 1.00 0.00 H new ATOM 0 HA HIS A 49 3.117 -0.613 0.019 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.411 0.581 2.150 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.011 -1.124 2.093 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.136 0.935 3.534 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.311 -2.326 6.085 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.828 -0.287 5.761 1.00 0.00 H new ATOM 799 N VAL A 50 4.215 1.707 0.314 1.00 0.00 N ATOM 800 CA VAL A 50 5.044 2.894 0.159 1.00 0.00 C ATOM 801 C VAL A 50 4.628 3.970 1.159 1.00 0.00 C ATOM 802 O VAL A 50 3.455 4.076 1.517 1.00 0.00 O ATOM 803 CB VAL A 50 4.911 3.416 -1.281 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.731 4.938 -1.291 1.00 0.00 C ATOM 805 CG2 VAL A 50 6.174 3.052 -2.067 1.00 0.00 C ATOM 0 H VAL A 50 3.248 1.822 0.011 1.00 0.00 H new ATOM 0 HA VAL A 50 6.085 2.637 0.355 1.00 0.00 H new ATOM 0 HB VAL A 50 4.036 2.957 -1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.639 5.287 -2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.830 5.202 -0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.596 5.410 -0.824 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.085 3.420 -3.089 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.042 3.508 -1.592 1.00 0.00 H new ATOM 0 HG23 VAL A 50 6.295 1.969 -2.080 1.00 0.00 H new ATOM 815 N ASP A 51 5.592 4.772 1.595 1.00 0.00 N ATOM 816 CA ASP A 51 5.307 5.841 2.541 1.00 0.00 C ATOM 817 C ASP A 51 5.971 7.139 2.095 1.00 0.00 C ATOM 818 O ASP A 51 7.109 7.138 1.628 1.00 0.00 O ATOM 819 CB ASP A 51 5.799 5.464 3.941 1.00 0.00 C ATOM 820 CG ASP A 51 5.364 4.042 4.283 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.585 3.164 3.466 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.817 3.852 5.358 1.00 0.00 O ATOM 0 H ASP A 51 6.569 4.703 1.311 1.00 0.00 H new ATOM 0 HA ASP A 51 4.227 5.988 2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.885 5.541 3.987 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.399 6.162 4.676 1.00 0.00 H new ATOM 827 N TRP A 52 5.249 8.243 2.243 1.00 0.00 N ATOM 828 CA TRP A 52 5.772 9.547 1.856 1.00 0.00 C ATOM 829 C TRP A 52 5.978 10.413 3.093 1.00 0.00 C ATOM 830 O TRP A 52 5.188 10.355 4.036 1.00 0.00 O ATOM 831 CB TRP A 52 4.795 10.241 0.902 1.00 0.00 C ATOM 832 CG TRP A 52 5.174 9.941 -0.514 1.00 0.00 C ATOM 833 CD1 TRP A 52 4.937 8.771 -1.151 1.00 0.00 C ATOM 834 CD2 TRP A 52 5.844 10.804 -1.478 1.00 0.00 C ATOM 835 NE1 TRP A 52 5.420 8.861 -2.444 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.989 10.094 -2.694 1.00 0.00 C ATOM 837 CE3 TRP A 52 6.336 12.120 -1.415 1.00 0.00 C ATOM 838 CZ2 TRP A 52 6.601 10.671 -3.808 1.00 0.00 C ATOM 839 CZ3 TRP A 52 6.952 12.702 -2.535 1.00 0.00 C ATOM 840 CH2 TRP A 52 7.083 11.980 -3.728 1.00 0.00 C ATOM 0 H TRP A 52 4.304 8.262 2.626 1.00 0.00 H new ATOM 0 HA TRP A 52 6.728 9.407 1.352 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.778 9.900 1.096 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.809 11.318 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.450 7.908 -0.720 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.363 8.108 -3.130 1.00 0.00 H new ATOM 0 HE3 TRP A 52 6.240 12.686 -0.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.701 10.110 -4.725 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 7.327 13.713 -2.476 1.00 0.00 H new ATOM 0 HH2 TRP A 52 7.556 12.435 -4.586 1.00 0.00 H new ATOM 851 N LEU A 53 7.037 11.217 3.094 1.00 0.00 N ATOM 852 CA LEU A 53 7.309 12.079 4.236 1.00 0.00 C ATOM 853 C LEU A 53 7.063 13.540 3.878 1.00 0.00 C ATOM 854 O LEU A 53 8.001 14.306 3.657 1.00 0.00 O ATOM 855 CB LEU A 53 8.755 11.900 4.697 1.00 0.00 C ATOM 856 CG LEU A 53 9.182 10.445 4.493 1.00 0.00 C ATOM 857 CD1 LEU A 53 10.620 10.261 4.980 1.00 0.00 C ATOM 858 CD2 LEU A 53 8.254 9.526 5.290 1.00 0.00 C ATOM 0 H LEU A 53 7.710 11.289 2.330 1.00 0.00 H new ATOM 0 HA LEU A 53 6.635 11.798 5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 53 9.411 12.564 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.849 12.173 5.748 1.00 0.00 H new ATOM 0 HG LEU A 53 9.122 10.195 3.434 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.924 9.224 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 53 11.282 10.916 4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.680 10.511 6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.557 8.489 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 53 8.314 9.778 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.229 9.656 4.944 1.00 0.00 H new ATOM 870 N MET A 54 5.786 13.907 3.847 1.00 0.00 N ATOM 871 CA MET A 54 5.363 15.269 3.537 1.00 0.00 C ATOM 872 C MET A 54 6.229 15.907 2.453 1.00 0.00 C ATOM 873 O MET A 54 6.115 17.106 2.197 1.00 0.00 O ATOM 874 CB MET A 54 5.403 16.123 4.810 1.00 0.00 C ATOM 875 CG MET A 54 6.724 16.893 4.889 1.00 0.00 C ATOM 876 SD MET A 54 7.077 17.311 6.613 1.00 0.00 S ATOM 877 CE MET A 54 8.083 18.779 6.286 1.00 0.00 C ATOM 0 H MET A 54 5.014 13.268 4.036 1.00 0.00 H new ATOM 0 HA MET A 54 4.344 15.221 3.153 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.566 16.821 4.815 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.292 15.486 5.688 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.533 16.291 4.477 1.00 0.00 H new ATOM 0 HG3 MET A 54 6.665 17.801 4.289 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.416 19.210 7.230 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.951 18.500 5.688 1.00 0.00 H new ATOM 0 HE3 MET A 54 7.489 19.513 5.742 1.00 0.00 H new ATOM 887 N TYR A 55 7.087 15.113 1.815 1.00 0.00 N ATOM 888 CA TYR A 55 7.952 15.644 0.768 1.00 0.00 C ATOM 889 C TYR A 55 8.880 14.564 0.212 1.00 0.00 C ATOM 890 O TYR A 55 9.342 14.656 -0.925 1.00 0.00 O ATOM 891 CB TYR A 55 8.783 16.805 1.332 1.00 0.00 C ATOM 892 CG TYR A 55 10.150 16.311 1.748 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.176 16.217 0.802 1.00 0.00 C ATOM 894 CD2 TYR A 55 10.389 15.949 3.079 1.00 0.00 C ATOM 895 CE1 TYR A 55 12.442 15.758 1.186 1.00 0.00 C ATOM 896 CE2 TYR A 55 11.654 15.491 3.464 1.00 0.00 C ATOM 897 CZ TYR A 55 12.682 15.396 2.518 1.00 0.00 C ATOM 898 OH TYR A 55 13.930 14.944 2.896 1.00 0.00 O ATOM 0 H TYR A 55 7.200 14.117 2.001 1.00 0.00 H new ATOM 0 HA TYR A 55 7.324 16.000 -0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 55 8.884 17.589 0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 55 8.272 17.247 2.187 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.992 16.498 -0.224 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.597 16.023 3.809 1.00 0.00 H new ATOM 0 HE1 TYR A 55 13.234 15.683 0.455 1.00 0.00 H new ATOM 0 HE2 TYR A 55 11.837 15.211 4.491 1.00 0.00 H new ATOM 0 HH TYR A 55 13.927 14.737 3.854 1.00 0.00 H new ATOM 908 N THR A 56 9.158 13.548 1.021 1.00 0.00 N ATOM 909 CA THR A 56 10.041 12.467 0.595 1.00 0.00 C ATOM 910 C THR A 56 9.258 11.183 0.372 1.00 0.00 C ATOM 911 O THR A 56 8.150 11.021 0.882 1.00 0.00 O ATOM 912 CB THR A 56 11.119 12.219 1.654 1.00 0.00 C ATOM 913 OG1 THR A 56 11.113 13.283 2.592 1.00 0.00 O ATOM 914 CG2 THR A 56 12.491 12.131 0.985 1.00 0.00 C ATOM 0 H THR A 56 8.789 13.449 1.967 1.00 0.00 H new ATOM 0 HA THR A 56 10.508 12.765 -0.344 1.00 0.00 H new ATOM 0 HB THR A 56 10.911 11.280 2.168 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.131 14.139 2.116 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.255 11.955 1.743 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.494 11.310 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.704 13.066 0.467 1.00 0.00 H new ATOM 922 N ASP A 57 9.847 10.269 -0.390 1.00 0.00 N ATOM 923 CA ASP A 57 9.204 8.994 -0.670 1.00 0.00 C ATOM 924 C ASP A 57 9.957 7.863 0.023 1.00 0.00 C ATOM 925 O ASP A 57 11.188 7.826 0.013 1.00 0.00 O ATOM 926 CB ASP A 57 9.169 8.747 -2.179 1.00 0.00 C ATOM 927 CG ASP A 57 10.221 9.605 -2.874 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.192 10.811 -2.687 1.00 0.00 O ATOM 929 OD2 ASP A 57 11.039 9.044 -3.584 1.00 0.00 O ATOM 0 H ASP A 57 10.763 10.387 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 57 8.183 9.024 -0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 57 9.352 7.693 -2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.180 8.982 -2.571 1.00 0.00 H new ATOM 934 N ALA A 58 9.213 6.945 0.629 1.00 0.00 N ATOM 935 CA ALA A 58 9.824 5.821 1.329 1.00 0.00 C ATOM 936 C ALA A 58 9.249 4.500 0.827 1.00 0.00 C ATOM 937 O ALA A 58 8.171 4.467 0.233 1.00 0.00 O ATOM 938 CB ALA A 58 9.585 5.948 2.834 1.00 0.00 C ATOM 0 H ALA A 58 8.193 6.956 0.650 1.00 0.00 H new ATOM 0 HA ALA A 58 10.896 5.835 1.132 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.045 5.104 3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.026 6.877 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.513 5.954 3.033 1.00 0.00 H new ATOM 944 N LYS A 59 9.974 3.413 1.070 1.00 0.00 N ATOM 945 CA LYS A 59 9.527 2.095 0.640 1.00 0.00 C ATOM 946 C LYS A 59 9.748 1.070 1.743 1.00 0.00 C ATOM 947 O LYS A 59 10.778 1.082 2.417 1.00 0.00 O ATOM 948 CB LYS A 59 10.295 1.655 -0.606 1.00 0.00 C ATOM 949 CG LYS A 59 9.557 2.124 -1.860 1.00 0.00 C ATOM 950 CD LYS A 59 10.444 1.894 -3.085 1.00 0.00 C ATOM 951 CE LYS A 59 10.578 0.392 -3.343 1.00 0.00 C ATOM 952 NZ LYS A 59 9.237 -0.252 -3.240 1.00 0.00 N ATOM 0 H LYS A 59 10.869 3.419 1.560 1.00 0.00 H new ATOM 0 HA LYS A 59 8.463 2.158 0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.303 2.070 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.397 0.570 -0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.619 1.580 -1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.304 3.181 -1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.013 2.387 -3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.427 2.335 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.001 0.219 -4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.263 -0.052 -2.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.218 -1.109 -3.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 9.050 -0.507 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 8.507 0.411 -3.570 1.00 0.00 H new ATOM 966 N GLU A 60 8.782 0.181 1.913 1.00 0.00 N ATOM 967 CA GLU A 60 8.884 -0.857 2.929 1.00 0.00 C ATOM 968 C GLU A 60 8.318 -2.164 2.390 1.00 0.00 C ATOM 969 O GLU A 60 7.180 -2.530 2.682 1.00 0.00 O ATOM 970 CB GLU A 60 8.124 -0.428 4.186 1.00 0.00 C ATOM 971 CG GLU A 60 7.778 -1.659 5.028 1.00 0.00 C ATOM 972 CD GLU A 60 7.839 -1.307 6.512 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.933 -1.279 7.049 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.789 -1.071 7.088 1.00 0.00 O ATOM 0 H GLU A 60 7.922 0.156 1.364 1.00 0.00 H new ATOM 0 HA GLU A 60 9.932 -1.008 3.186 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.730 0.265 4.770 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.213 0.102 3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.781 -2.018 4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.474 -2.468 4.808 1.00 0.00 H new