USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 495 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 Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.475 X(o=-0.48,f=-0.44) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -159:sc= 0.113 (180deg=0.0325) USER MOD Single : A 50 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.9!) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-2.7!) USER MOD Single : A 58 GLN : amide:sc= -0.326 X(o=-0.33,f=-0.36) USER MOD Single : A 61 HIS : no HE2:sc= -2.15 K(o=-2.2,f=-2.9) USER MOD Single : A 62 GLN : amide:sc=-0.00565 X(o=-0.0056,f=-0.28) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.385 X(o=-0.38,f=-0.03) USER MOD Single : A 66 TYR OH : rot 180:sc= -0.0931 USER MOD Single : A 67 TYR OH : rot -150:sc= -2.76! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -161:sc= 0.0584 (180deg=-0.118) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 180 N ILE A 17 7.166 3.430 -10.278 1.00 0.00 N ATOM 181 CA ILE A 17 7.254 3.927 -8.911 1.00 0.00 C ATOM 182 C ILE A 17 7.964 5.276 -8.861 1.00 0.00 C ATOM 183 O ILE A 17 8.906 5.521 -9.615 1.00 0.00 O ATOM 184 CB ILE A 17 7.998 2.934 -7.998 1.00 0.00 C ATOM 185 CG1 ILE A 17 7.365 1.545 -8.096 1.00 0.00 C ATOM 186 CG2 ILE A 17 7.986 3.427 -6.559 1.00 0.00 C ATOM 187 CD1 ILE A 17 5.910 1.513 -7.684 1.00 0.00 C ATOM 0 HA ILE A 17 6.232 4.044 -8.551 1.00 0.00 H new ATOM 0 HB ILE A 17 9.034 2.865 -8.329 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.452 1.187 -9.122 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.927 0.853 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.515 2.715 -5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.478 4.398 -6.503 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.956 3.522 -6.215 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.527 0.497 -7.779 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.818 1.840 -6.648 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.335 2.179 -8.327 1.00 0.00 H new ATOM 199 N ILE A 18 7.506 6.146 -7.968 1.00 0.00 N ATOM 200 CA ILE A 18 8.099 7.469 -7.818 1.00 0.00 C ATOM 201 C ILE A 18 8.608 7.686 -6.396 1.00 0.00 C ATOM 202 O ILE A 18 7.918 7.409 -5.415 1.00 0.00 O ATOM 203 CB ILE A 18 7.091 8.580 -8.165 1.00 0.00 C ATOM 204 CG1 ILE A 18 6.549 8.383 -9.582 1.00 0.00 C ATOM 205 CG2 ILE A 18 7.743 9.948 -8.028 1.00 0.00 C ATOM 206 CD1 ILE A 18 5.517 9.413 -9.984 1.00 0.00 C ATOM 0 H ILE A 18 6.726 5.959 -7.337 1.00 0.00 H new ATOM 0 HA ILE A 18 8.937 7.520 -8.513 1.00 0.00 H new ATOM 0 HB ILE A 18 6.257 8.524 -7.466 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.379 8.418 -10.288 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.107 7.389 -9.658 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.018 10.723 -8.277 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.085 10.087 -7.003 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.593 10.015 -8.707 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.178 9.211 -11.000 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.669 9.364 -9.301 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.960 10.408 -9.941 1.00 0.00 H new ATOM 218 N PRO A 19 9.844 8.194 -6.281 1.00 0.00 N ATOM 219 CA PRO A 19 10.472 8.461 -4.984 1.00 0.00 C ATOM 220 C PRO A 19 9.818 9.629 -4.253 1.00 0.00 C ATOM 221 O PRO A 19 10.037 10.796 -4.576 1.00 0.00 O ATOM 222 CB PRO A 19 11.917 8.804 -5.353 1.00 0.00 C ATOM 223 CG PRO A 19 11.840 9.310 -6.752 1.00 0.00 C ATOM 224 CD PRO A 19 10.723 8.547 -7.408 1.00 0.00 C ATOM 0 HA PRO A 19 10.381 7.613 -4.305 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.329 9.557 -4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.562 7.928 -5.284 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.643 10.382 -6.769 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.782 9.151 -7.277 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.203 9.154 -8.149 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.091 7.660 -7.924 1.00 0.00 H new ATOM 232 N PRO A 20 8.994 9.309 -3.243 1.00 0.00 N ATOM 233 CA PRO A 20 8.292 10.318 -2.445 1.00 0.00 C ATOM 234 C PRO A 20 9.239 11.112 -1.551 1.00 0.00 C ATOM 235 O PRO A 20 10.400 10.751 -1.360 1.00 0.00 O ATOM 236 CB PRO A 20 7.325 9.489 -1.596 1.00 0.00 C ATOM 237 CG PRO A 20 7.961 8.145 -1.502 1.00 0.00 C ATOM 238 CD PRO A 20 8.686 7.938 -2.803 1.00 0.00 C ATOM 0 HA PRO A 20 7.801 11.063 -3.071 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.186 9.931 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.341 9.430 -2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.651 8.098 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.212 7.369 -1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.591 7.346 -2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.066 7.412 -3.529 1.00 0.00 H new ATOM 246 N PRO A 21 8.734 12.221 -0.990 1.00 0.00 N ATOM 247 CA PRO A 21 9.519 13.088 -0.106 1.00 0.00 C ATOM 248 C PRO A 21 9.821 12.429 1.235 1.00 0.00 C ATOM 249 O PRO A 21 9.235 11.409 1.599 1.00 0.00 O ATOM 250 CB PRO A 21 8.613 14.307 0.090 1.00 0.00 C ATOM 251 CG PRO A 21 7.233 13.794 -0.137 1.00 0.00 C ATOM 252 CD PRO A 21 7.358 12.712 -1.174 1.00 0.00 C ATOM 0 HA PRO A 21 10.494 13.327 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.721 14.723 1.092 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.861 15.102 -0.614 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.806 13.402 0.786 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.573 14.590 -0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.625 11.920 -1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.201 13.100 -2.180 1.00 0.00 H new ATOM 260 N PRO A 22 10.757 13.023 1.990 1.00 0.00 N ATOM 261 CA PRO A 22 11.157 12.510 3.304 1.00 0.00 C ATOM 262 C PRO A 22 10.063 12.682 4.352 1.00 0.00 C ATOM 263 O PRO A 22 10.138 12.113 5.441 1.00 0.00 O ATOM 264 CB PRO A 22 12.378 13.361 3.660 1.00 0.00 C ATOM 265 CG PRO A 22 12.194 14.626 2.895 1.00 0.00 C ATOM 266 CD PRO A 22 11.496 14.241 1.620 1.00 0.00 C ATOM 0 HA PRO A 22 11.359 11.439 3.279 1.00 0.00 H new ATOM 0 HB2 PRO A 22 12.429 13.551 4.732 1.00 0.00 H new ATOM 0 HB3 PRO A 22 13.305 12.860 3.380 1.00 0.00 H new ATOM 0 HG2 PRO A 22 11.601 15.343 3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 22 13.154 15.099 2.687 1.00 0.00 H new ATOM 0 HD2 PRO A 22 10.826 15.028 1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 22 12.206 14.051 0.815 1.00 0.00 H new ATOM 274 N ASP A 23 9.048 13.470 4.015 1.00 0.00 N ATOM 275 CA ASP A 23 7.936 13.716 4.927 1.00 0.00 C ATOM 276 C ASP A 23 6.876 12.628 4.798 1.00 0.00 C ATOM 277 O ASP A 23 6.123 12.364 5.736 1.00 0.00 O ATOM 278 CB ASP A 23 7.315 15.087 4.650 1.00 0.00 C ATOM 279 CG ASP A 23 8.066 16.212 5.335 1.00 0.00 C ATOM 280 OD1 ASP A 23 9.215 15.982 5.767 1.00 0.00 O ATOM 281 OD2 ASP A 23 7.505 17.322 5.438 1.00 0.00 O ATOM 0 H ASP A 23 8.972 13.949 3.118 1.00 0.00 H new ATOM 0 HA ASP A 23 8.324 13.700 5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.301 15.266 3.575 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.278 15.088 4.987 1.00 0.00 H new ATOM 286 N VAL A 24 6.820 11.998 3.628 1.00 0.00 N ATOM 287 CA VAL A 24 5.852 10.938 3.375 1.00 0.00 C ATOM 288 C VAL A 24 6.527 9.572 3.350 1.00 0.00 C ATOM 289 O VAL A 24 5.884 8.547 3.574 1.00 0.00 O ATOM 290 CB VAL A 24 5.114 11.159 2.041 1.00 0.00 C ATOM 291 CG1 VAL A 24 4.128 10.029 1.783 1.00 0.00 C ATOM 292 CG2 VAL A 24 4.406 12.505 2.041 1.00 0.00 C ATOM 0 H VAL A 24 7.434 12.204 2.840 1.00 0.00 H new ATOM 0 HA VAL A 24 5.129 10.968 4.191 1.00 0.00 H new ATOM 0 HB VAL A 24 5.848 11.160 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.616 10.202 0.836 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.665 9.081 1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.396 9.993 2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.890 12.645 1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.682 12.535 2.855 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.138 13.301 2.177 1.00 0.00 H new ATOM 302 N GLN A 25 7.828 9.565 3.076 1.00 0.00 N ATOM 303 CA GLN A 25 8.590 8.324 3.021 1.00 0.00 C ATOM 304 C GLN A 25 8.378 7.498 4.286 1.00 0.00 C ATOM 305 O GLN A 25 7.961 6.340 4.238 1.00 0.00 O ATOM 306 CB GLN A 25 10.079 8.623 2.838 1.00 0.00 C ATOM 307 CG GLN A 25 10.630 8.166 1.497 1.00 0.00 C ATOM 308 CD GLN A 25 12.131 8.352 1.388 1.00 0.00 C ATOM 309 OE1 GLN A 25 12.803 8.657 2.374 1.00 0.00 O ATOM 310 NE2 GLN A 25 12.666 8.170 0.187 1.00 0.00 N ATOM 0 H GLN A 25 8.376 10.405 2.889 1.00 0.00 H new ATOM 0 HA GLN A 25 8.234 7.747 2.168 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.241 9.696 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.640 8.137 3.637 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.386 7.114 1.348 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.140 8.723 0.698 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.072 7.918 -0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.671 8.282 0.054 1.00 0.00 H new ATOM 319 N PRO A 26 8.670 8.105 5.446 1.00 0.00 N ATOM 320 CA PRO A 26 8.518 7.444 6.745 1.00 0.00 C ATOM 321 C PRO A 26 7.055 7.224 7.116 1.00 0.00 C ATOM 322 O PRO A 26 6.744 6.446 8.018 1.00 0.00 O ATOM 323 CB PRO A 26 9.175 8.424 7.721 1.00 0.00 C ATOM 324 CG PRO A 26 9.067 9.752 7.054 1.00 0.00 C ATOM 325 CD PRO A 26 9.170 9.484 5.578 1.00 0.00 C ATOM 0 HA PRO A 26 8.966 6.450 6.751 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.667 8.423 8.685 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.215 8.158 7.908 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.121 10.235 7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.861 10.421 7.385 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.570 10.186 4.999 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.197 9.575 5.224 1.00 0.00 H new ATOM 333 N VAL A 27 6.161 7.913 6.415 1.00 0.00 N ATOM 334 CA VAL A 27 4.731 7.792 6.669 1.00 0.00 C ATOM 335 C VAL A 27 4.146 6.581 5.951 1.00 0.00 C ATOM 336 O VAL A 27 3.152 6.004 6.394 1.00 0.00 O ATOM 337 CB VAL A 27 3.972 9.055 6.223 1.00 0.00 C ATOM 338 CG1 VAL A 27 2.479 8.895 6.466 1.00 0.00 C ATOM 339 CG2 VAL A 27 4.509 10.282 6.946 1.00 0.00 C ATOM 0 H VAL A 27 6.402 8.562 5.666 1.00 0.00 H new ATOM 0 HA VAL A 27 4.611 7.666 7.745 1.00 0.00 H new ATOM 0 HB VAL A 27 4.129 9.193 5.153 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.959 9.798 6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.108 8.041 5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.299 8.731 7.528 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.961 11.166 6.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.383 10.155 8.021 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.567 10.405 6.716 1.00 0.00 H new ATOM 349 N ILE A 28 4.769 6.200 4.841 1.00 0.00 N ATOM 350 CA ILE A 28 4.311 5.056 4.062 1.00 0.00 C ATOM 351 C ILE A 28 5.051 3.785 4.466 1.00 0.00 C ATOM 352 O ILE A 28 4.450 2.718 4.588 1.00 0.00 O ATOM 353 CB ILE A 28 4.503 5.291 2.552 1.00 0.00 C ATOM 354 CG1 ILE A 28 3.744 6.543 2.108 1.00 0.00 C ATOM 355 CG2 ILE A 28 4.037 4.075 1.764 1.00 0.00 C ATOM 356 CD1 ILE A 28 3.895 6.851 0.635 1.00 0.00 C ATOM 0 H ILE A 28 5.592 6.667 4.461 1.00 0.00 H new ATOM 0 HA ILE A 28 3.248 4.936 4.270 1.00 0.00 H new ATOM 0 HB ILE A 28 5.564 5.443 2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.686 6.417 2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.097 7.396 2.687 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.179 4.256 0.698 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.617 3.203 2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.981 3.895 1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.330 7.751 0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.948 7.009 0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.515 6.015 0.048 1.00 0.00 H new ATOM 368 N ASP A 29 6.357 3.908 4.673 1.00 0.00 N ATOM 369 CA ASP A 29 7.179 2.769 5.066 1.00 0.00 C ATOM 370 C ASP A 29 6.736 2.220 6.418 1.00 0.00 C ATOM 371 O ASP A 29 6.742 1.009 6.642 1.00 0.00 O ATOM 372 CB ASP A 29 8.653 3.172 5.123 1.00 0.00 C ATOM 373 CG ASP A 29 9.537 2.061 5.655 1.00 0.00 C ATOM 374 OD1 ASP A 29 9.750 1.072 4.924 1.00 0.00 O ATOM 375 OD2 ASP A 29 10.015 2.181 6.803 1.00 0.00 O ATOM 0 H ASP A 29 6.870 4.784 4.575 1.00 0.00 H new ATOM 0 HA ASP A 29 7.053 1.986 4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.989 3.453 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.762 4.053 5.755 1.00 0.00 H new ATOM 380 N LYS A 30 6.353 3.119 7.319 1.00 0.00 N ATOM 381 CA LYS A 30 5.906 2.726 8.650 1.00 0.00 C ATOM 382 C LYS A 30 4.610 1.925 8.575 1.00 0.00 C ATOM 383 O LYS A 30 4.401 0.989 9.348 1.00 0.00 O ATOM 384 CB LYS A 30 5.703 3.963 9.528 1.00 0.00 C ATOM 385 CG LYS A 30 5.367 3.635 10.973 1.00 0.00 C ATOM 386 CD LYS A 30 5.833 4.732 11.916 1.00 0.00 C ATOM 387 CE LYS A 30 4.724 5.735 12.195 1.00 0.00 C ATOM 388 NZ LYS A 30 3.847 5.294 13.315 1.00 0.00 N ATOM 0 H LYS A 30 6.343 4.125 7.151 1.00 0.00 H new ATOM 0 HA LYS A 30 6.677 2.095 9.093 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.609 4.569 9.503 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.902 4.570 9.106 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.290 3.499 11.075 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.836 2.691 11.251 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.169 4.289 12.854 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.690 5.247 11.482 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.162 6.703 12.436 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.124 5.872 11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.104 6.004 13.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.409 4.382 13.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.415 5.188 14.180 1.00 0.00 H new ATOM 402 N LEU A 31 3.744 2.296 7.639 1.00 0.00 N ATOM 403 CA LEU A 31 2.468 1.611 7.462 1.00 0.00 C ATOM 404 C LEU A 31 2.665 0.261 6.779 1.00 0.00 C ATOM 405 O LEU A 31 2.019 -0.724 7.132 1.00 0.00 O ATOM 406 CB LEU A 31 1.512 2.476 6.640 1.00 0.00 C ATOM 407 CG LEU A 31 0.026 2.134 6.758 1.00 0.00 C ATOM 408 CD1 LEU A 31 -0.431 2.232 8.205 1.00 0.00 C ATOM 409 CD2 LEU A 31 -0.805 3.049 5.871 1.00 0.00 C ATOM 0 H LEU A 31 3.902 3.067 6.991 1.00 0.00 H new ATOM 0 HA LEU A 31 2.036 1.439 8.448 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.649 3.516 6.936 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.799 2.403 5.591 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.118 1.107 6.422 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.491 1.985 8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.142 1.534 8.816 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.272 3.247 8.569 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.859 2.791 5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.656 4.085 6.176 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.496 2.928 4.833 1.00 0.00 H new ATOM 421 N ALA A 32 3.564 0.225 5.801 1.00 0.00 N ATOM 422 CA ALA A 32 3.850 -1.004 5.071 1.00 0.00 C ATOM 423 C ALA A 32 4.270 -2.121 6.021 1.00 0.00 C ATOM 424 O ALA A 32 3.755 -3.236 5.949 1.00 0.00 O ATOM 425 CB ALA A 32 4.931 -0.761 4.029 1.00 0.00 C ATOM 0 H ALA A 32 4.107 1.033 5.496 1.00 0.00 H new ATOM 0 HA ALA A 32 2.937 -1.317 4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.134 -1.688 3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.593 -0.000 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.842 -0.421 4.522 1.00 0.00 H new ATOM 431 N GLU A 33 5.211 -1.813 6.909 1.00 0.00 N ATOM 432 CA GLU A 33 5.701 -2.793 7.872 1.00 0.00 C ATOM 433 C GLU A 33 4.577 -3.260 8.793 1.00 0.00 C ATOM 434 O GLU A 33 4.604 -4.379 9.305 1.00 0.00 O ATOM 435 CB GLU A 33 6.842 -2.199 8.701 1.00 0.00 C ATOM 436 CG GLU A 33 7.620 -3.235 9.495 1.00 0.00 C ATOM 437 CD GLU A 33 7.954 -2.764 10.897 1.00 0.00 C ATOM 438 OE1 GLU A 33 8.753 -1.814 11.030 1.00 0.00 O ATOM 439 OE2 GLU A 33 7.416 -3.347 11.862 1.00 0.00 O ATOM 0 H GLU A 33 5.648 -0.894 6.981 1.00 0.00 H new ATOM 0 HA GLU A 33 6.074 -3.654 7.318 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.527 -1.673 8.036 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.433 -1.458 9.388 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.038 -4.155 9.554 1.00 0.00 H new ATOM 0 HG3 GLU A 33 8.543 -3.475 8.967 1.00 0.00 H new ATOM 446 N TYR A 34 3.592 -2.394 9.000 1.00 0.00 N ATOM 447 CA TYR A 34 2.460 -2.715 9.862 1.00 0.00 C ATOM 448 C TYR A 34 1.498 -3.671 9.164 1.00 0.00 C ATOM 449 O TYR A 34 1.080 -4.677 9.736 1.00 0.00 O ATOM 450 CB TYR A 34 1.723 -1.438 10.268 1.00 0.00 C ATOM 451 CG TYR A 34 0.848 -1.606 11.489 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.396 -2.219 11.397 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.263 -1.152 12.735 1.00 0.00 C ATOM 454 CE1 TYR A 34 -1.200 -2.375 12.510 1.00 0.00 C ATOM 455 CE2 TYR A 34 0.467 -1.305 13.853 1.00 0.00 C ATOM 456 CZ TYR A 34 -0.764 -1.916 13.736 1.00 0.00 C ATOM 457 OH TYR A 34 -1.560 -2.069 14.847 1.00 0.00 O ATOM 0 H TYR A 34 3.554 -1.464 8.583 1.00 0.00 H new ATOM 0 HA TYR A 34 2.845 -3.204 10.757 1.00 0.00 H new ATOM 0 HB2 TYR A 34 2.454 -0.652 10.460 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.107 -1.103 9.433 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.740 -2.580 10.439 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.225 -0.671 12.831 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.164 -2.853 12.421 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.807 -0.948 14.814 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.105 -1.693 15.630 1.00 0.00 H new ATOM 467 N VAL A 35 1.151 -3.349 7.922 1.00 0.00 N ATOM 468 CA VAL A 35 0.240 -4.179 7.143 1.00 0.00 C ATOM 469 C VAL A 35 0.873 -5.524 6.806 1.00 0.00 C ATOM 470 O VAL A 35 0.176 -6.519 6.614 1.00 0.00 O ATOM 471 CB VAL A 35 -0.178 -3.479 5.836 1.00 0.00 C ATOM 472 CG1 VAL A 35 -1.134 -4.357 5.042 1.00 0.00 C ATOM 473 CG2 VAL A 35 -0.807 -2.126 6.134 1.00 0.00 C ATOM 0 H VAL A 35 1.487 -2.519 7.434 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.645 -4.342 7.759 1.00 0.00 H new ATOM 0 HB VAL A 35 0.714 -3.314 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.418 -3.846 4.122 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.644 -5.299 4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.025 -4.555 5.637 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.096 -1.645 5.199 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.689 -2.265 6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.087 -1.497 6.657 1.00 0.00 H new ATOM 483 N ALA A 36 2.200 -5.546 6.737 1.00 0.00 N ATOM 484 CA ALA A 36 2.929 -6.769 6.425 1.00 0.00 C ATOM 485 C ALA A 36 3.035 -7.672 7.650 1.00 0.00 C ATOM 486 O ALA A 36 3.140 -8.892 7.526 1.00 0.00 O ATOM 487 CB ALA A 36 4.314 -6.437 5.891 1.00 0.00 C ATOM 0 H ALA A 36 2.792 -4.730 6.893 1.00 0.00 H new ATOM 0 HA ALA A 36 2.375 -7.307 5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.847 -7.360 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.221 -5.838 4.985 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.868 -5.875 6.642 1.00 0.00 H new ATOM 493 N ARG A 37 3.007 -7.064 8.832 1.00 0.00 N ATOM 494 CA ARG A 37 3.102 -7.813 10.079 1.00 0.00 C ATOM 495 C ARG A 37 1.716 -8.205 10.584 1.00 0.00 C ATOM 496 O ARG A 37 1.423 -9.385 10.769 1.00 0.00 O ATOM 497 CB ARG A 37 3.828 -6.986 11.141 1.00 0.00 C ATOM 498 CG ARG A 37 5.254 -7.446 11.400 1.00 0.00 C ATOM 499 CD ARG A 37 5.303 -8.537 12.458 1.00 0.00 C ATOM 500 NE ARG A 37 6.626 -9.150 12.551 1.00 0.00 N ATOM 501 CZ ARG A 37 6.908 -10.172 13.351 1.00 0.00 C ATOM 502 NH1 ARG A 37 5.964 -10.694 14.123 1.00 0.00 N ATOM 503 NH2 ARG A 37 8.135 -10.675 13.380 1.00 0.00 N ATOM 0 H ARG A 37 2.919 -6.055 8.952 1.00 0.00 H new ATOM 0 HA ARG A 37 3.670 -8.723 9.885 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.843 -5.942 10.829 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.265 -7.032 12.073 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.692 -7.816 10.473 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.858 -6.598 11.722 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.030 -8.116 13.426 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.564 -9.303 12.223 1.00 0.00 H new ATOM 0 HE ARG A 37 7.374 -8.772 11.970 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.019 -10.311 14.103 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.183 -11.479 14.737 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.864 -10.277 12.787 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.350 -11.460 13.995 1.00 0.00 H new ATOM 517 N ASN A 38 0.868 -7.206 10.806 1.00 0.00 N ATOM 518 CA ASN A 38 -0.486 -7.446 11.291 1.00 0.00 C ATOM 519 C ASN A 38 -1.298 -8.236 10.269 1.00 0.00 C ATOM 520 O ASN A 38 -1.671 -9.383 10.510 1.00 0.00 O ATOM 521 CB ASN A 38 -1.183 -6.119 11.597 1.00 0.00 C ATOM 522 CG ASN A 38 -0.832 -5.585 12.973 1.00 0.00 C ATOM 523 OD1 ASN A 38 -1.684 -5.510 13.858 1.00 0.00 O ATOM 524 ND2 ASN A 38 0.429 -5.212 13.157 1.00 0.00 N ATOM 0 H ASN A 38 1.095 -6.223 10.658 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.418 -8.033 12.207 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -0.904 -5.383 10.843 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.262 -6.254 11.527 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.726 -4.845 14.061 1.00 0.00 H new ATOM 0 HD22 ASN A 38 1.101 -5.292 12.394 1.00 0.00 H new ATOM 531 N GLY A 39 -1.567 -7.613 9.126 1.00 0.00 N ATOM 532 CA GLY A 39 -2.332 -8.272 8.084 1.00 0.00 C ATOM 533 C GLY A 39 -2.881 -7.296 7.062 1.00 0.00 C ATOM 534 O GLY A 39 -2.955 -6.094 7.318 1.00 0.00 O ATOM 0 H GLY A 39 -1.269 -6.663 8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.699 -9.003 7.580 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.157 -8.822 8.536 1.00 0.00 H new ATOM 538 N LEU A 40 -3.266 -7.813 5.900 1.00 0.00 N ATOM 539 CA LEU A 40 -3.810 -6.978 4.834 1.00 0.00 C ATOM 540 C LEU A 40 -5.148 -6.373 5.246 1.00 0.00 C ATOM 541 O LEU A 40 -5.539 -5.312 4.758 1.00 0.00 O ATOM 542 CB LEU A 40 -3.981 -7.798 3.554 1.00 0.00 C ATOM 543 CG LEU A 40 -2.972 -7.519 2.439 1.00 0.00 C ATOM 544 CD1 LEU A 40 -2.397 -8.820 1.901 1.00 0.00 C ATOM 545 CD2 LEU A 40 -3.623 -6.719 1.320 1.00 0.00 C ATOM 0 H LEU A 40 -3.212 -8.806 5.672 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.107 -6.166 4.647 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.923 -8.855 3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -4.983 -7.620 3.163 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.155 -6.929 2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.681 -8.601 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.894 -9.356 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.203 -9.436 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.891 -6.529 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.459 -7.284 0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.986 -5.770 1.715 1.00 0.00 H new ATOM 557 N LYS A 41 -5.847 -7.053 6.149 1.00 0.00 N ATOM 558 CA LYS A 41 -7.140 -6.582 6.630 1.00 0.00 C ATOM 559 C LYS A 41 -7.031 -5.165 7.183 1.00 0.00 C ATOM 560 O LYS A 41 -7.938 -4.350 7.013 1.00 0.00 O ATOM 561 CB LYS A 41 -7.679 -7.523 7.710 1.00 0.00 C ATOM 562 CG LYS A 41 -8.698 -8.523 7.192 1.00 0.00 C ATOM 563 CD LYS A 41 -8.041 -9.838 6.804 1.00 0.00 C ATOM 564 CE LYS A 41 -8.665 -11.012 7.542 1.00 0.00 C ATOM 565 NZ LYS A 41 -7.871 -12.260 7.371 1.00 0.00 N ATOM 0 H LYS A 41 -5.539 -7.933 6.563 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.832 -6.572 5.788 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.845 -8.065 8.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.135 -6.930 8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.453 -8.704 7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.214 -8.104 6.328 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.137 -9.990 5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.975 -9.793 7.026 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.743 -10.774 8.603 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.679 -11.174 7.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.329 -13.037 7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.817 -12.502 6.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.911 -12.114 7.744 1.00 0.00 H new ATOM 579 N PHE A 42 -5.915 -4.877 7.845 1.00 0.00 N ATOM 580 CA PHE A 42 -5.688 -3.557 8.422 1.00 0.00 C ATOM 581 C PHE A 42 -5.760 -2.474 7.350 1.00 0.00 C ATOM 582 O PHE A 42 -6.217 -1.361 7.608 1.00 0.00 O ATOM 583 CB PHE A 42 -4.327 -3.510 9.120 1.00 0.00 C ATOM 584 CG PHE A 42 -4.090 -2.241 9.887 1.00 0.00 C ATOM 585 CD1 PHE A 42 -3.525 -1.137 9.267 1.00 0.00 C ATOM 586 CD2 PHE A 42 -4.431 -2.151 11.226 1.00 0.00 C ATOM 587 CE1 PHE A 42 -3.305 0.033 9.970 1.00 0.00 C ATOM 588 CE2 PHE A 42 -4.215 -0.983 11.934 1.00 0.00 C ATOM 589 CZ PHE A 42 -3.650 0.109 11.305 1.00 0.00 C ATOM 0 H PHE A 42 -5.154 -5.540 7.995 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.472 -3.369 9.155 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -4.248 -4.357 9.801 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -3.541 -3.626 8.374 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.254 -1.192 8.223 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.871 -3.003 11.723 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.864 0.886 9.476 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.488 -0.925 12.977 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.478 1.021 11.857 1.00 0.00 H new ATOM 599 N GLU A 43 -5.304 -2.810 6.147 1.00 0.00 N ATOM 600 CA GLU A 43 -5.316 -1.865 5.036 1.00 0.00 C ATOM 601 C GLU A 43 -6.733 -1.378 4.751 1.00 0.00 C ATOM 602 O GLU A 43 -6.934 -0.270 4.252 1.00 0.00 O ATOM 603 CB GLU A 43 -4.725 -2.512 3.782 1.00 0.00 C ATOM 604 CG GLU A 43 -4.333 -1.511 2.708 1.00 0.00 C ATOM 605 CD GLU A 43 -4.100 -2.164 1.359 1.00 0.00 C ATOM 606 OE1 GLU A 43 -4.083 -3.411 1.299 1.00 0.00 O ATOM 607 OE2 GLU A 43 -3.936 -1.428 0.364 1.00 0.00 O ATOM 0 H GLU A 43 -4.922 -3.728 5.917 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.705 -1.007 5.316 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -3.847 -3.093 4.063 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.451 -3.211 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.117 -0.760 2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.427 -0.989 3.016 1.00 0.00 H new ATOM 614 N THR A 44 -7.716 -2.215 5.069 1.00 0.00 N ATOM 615 CA THR A 44 -9.115 -1.872 4.846 1.00 0.00 C ATOM 616 C THR A 44 -9.600 -0.852 5.869 1.00 0.00 C ATOM 617 O THR A 44 -10.513 -0.071 5.597 1.00 0.00 O ATOM 618 CB THR A 44 -10.017 -3.119 4.914 1.00 0.00 C ATOM 619 OG1 THR A 44 -9.404 -4.206 4.210 1.00 0.00 O ATOM 620 CG2 THR A 44 -11.385 -2.830 4.317 1.00 0.00 C ATOM 0 H THR A 44 -7.569 -3.136 5.482 1.00 0.00 H new ATOM 0 HA THR A 44 -9.179 -1.440 3.847 1.00 0.00 H new ATOM 0 HB THR A 44 -10.145 -3.391 5.962 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.983 -4.995 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.004 -3.725 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.861 -2.022 4.872 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.272 -2.535 3.274 1.00 0.00 H new ATOM 628 N SER A 45 -8.985 -0.862 7.047 1.00 0.00 N ATOM 629 CA SER A 45 -9.357 0.061 8.113 1.00 0.00 C ATOM 630 C SER A 45 -8.815 1.460 7.834 1.00 0.00 C ATOM 631 O SER A 45 -9.556 2.443 7.866 1.00 0.00 O ATOM 632 CB SER A 45 -8.833 -0.442 9.459 1.00 0.00 C ATOM 633 OG SER A 45 -9.715 -0.095 10.512 1.00 0.00 O ATOM 0 H SER A 45 -8.226 -1.500 7.288 1.00 0.00 H new ATOM 0 HA SER A 45 -10.445 0.112 8.152 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.712 -1.525 9.424 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.848 -0.017 9.651 1.00 0.00 H new ATOM 0 HG SER A 45 -9.358 -0.429 11.361 1.00 0.00 H new ATOM 639 N VAL A 46 -7.517 1.540 7.559 1.00 0.00 N ATOM 640 CA VAL A 46 -6.874 2.818 7.273 1.00 0.00 C ATOM 641 C VAL A 46 -7.533 3.510 6.086 1.00 0.00 C ATOM 642 O VAL A 46 -7.594 4.738 6.026 1.00 0.00 O ATOM 643 CB VAL A 46 -5.373 2.637 6.981 1.00 0.00 C ATOM 644 CG1 VAL A 46 -5.170 1.785 5.737 1.00 0.00 C ATOM 645 CG2 VAL A 46 -4.694 3.990 6.827 1.00 0.00 C ATOM 0 H VAL A 46 -6.890 0.736 7.528 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.991 3.438 8.162 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.916 2.120 7.825 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.103 1.668 5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.621 0.805 5.890 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.640 2.271 4.882 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.634 3.844 6.621 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.152 4.535 6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.809 4.562 7.748 1.00 0.00 H new ATOM 655 N ARG A 47 -8.025 2.714 5.142 1.00 0.00 N ATOM 656 CA ARG A 47 -8.679 3.251 3.954 1.00 0.00 C ATOM 657 C ARG A 47 -10.067 3.787 4.293 1.00 0.00 C ATOM 658 O ARG A 47 -10.474 4.838 3.800 1.00 0.00 O ATOM 659 CB ARG A 47 -8.786 2.173 2.874 1.00 0.00 C ATOM 660 CG ARG A 47 -8.171 2.580 1.545 1.00 0.00 C ATOM 661 CD ARG A 47 -7.941 1.375 0.645 1.00 0.00 C ATOM 662 NE ARG A 47 -6.941 1.644 -0.384 1.00 0.00 N ATOM 663 CZ ARG A 47 -6.418 0.704 -1.163 1.00 0.00 C ATOM 664 NH1 ARG A 47 -6.799 -0.559 -1.031 1.00 0.00 N ATOM 665 NH2 ARG A 47 -5.513 1.027 -2.078 1.00 0.00 N ATOM 0 H ARG A 47 -7.983 1.695 5.177 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.073 4.075 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.297 1.266 3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -9.837 1.929 2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.826 3.291 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.224 3.089 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.620 0.527 1.250 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -8.881 1.091 0.172 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.627 2.606 -0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.496 -0.811 -0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.396 -1.279 -1.631 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.218 1.998 -2.184 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.112 0.304 -2.676 1.00 0.00 H new ATOM 679 N ALA A 48 -10.788 3.056 5.137 1.00 0.00 N ATOM 680 CA ALA A 48 -12.129 3.458 5.543 1.00 0.00 C ATOM 681 C ALA A 48 -12.134 4.885 6.081 1.00 0.00 C ATOM 682 O ALA A 48 -13.140 5.589 5.992 1.00 0.00 O ATOM 683 CB ALA A 48 -12.675 2.496 6.587 1.00 0.00 C ATOM 0 H ALA A 48 -10.466 2.182 5.553 1.00 0.00 H new ATOM 0 HA ALA A 48 -12.773 3.426 4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -13.677 2.808 6.881 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -12.717 1.490 6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -12.023 2.499 7.461 1.00 0.00 H new ATOM 689 N LYS A 49 -11.006 5.305 6.642 1.00 0.00 N ATOM 690 CA LYS A 49 -10.879 6.648 7.195 1.00 0.00 C ATOM 691 C LYS A 49 -10.912 7.698 6.089 1.00 0.00 C ATOM 692 O LYS A 49 -11.522 8.755 6.241 1.00 0.00 O ATOM 693 CB LYS A 49 -9.580 6.773 7.994 1.00 0.00 C ATOM 694 CG LYS A 49 -9.402 5.687 9.040 1.00 0.00 C ATOM 695 CD LYS A 49 -8.644 6.200 10.253 1.00 0.00 C ATOM 696 CE LYS A 49 -7.145 6.237 9.999 1.00 0.00 C ATOM 697 NZ LYS A 49 -6.365 6.005 11.247 1.00 0.00 N ATOM 0 H LYS A 49 -10.165 4.734 6.726 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.725 6.821 7.860 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.736 6.744 7.305 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.558 7.746 8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.379 5.316 9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.865 4.845 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.996 7.200 10.507 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.853 5.561 11.111 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.883 5.479 9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.872 7.203 9.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.401 6.378 11.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.829 6.490 12.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.320 4.985 11.443 1.00 0.00 H new ATOM 711 N ASN A 50 -10.252 7.397 4.975 1.00 0.00 N ATOM 712 CA ASN A 50 -10.206 8.315 3.843 1.00 0.00 C ATOM 713 C ASN A 50 -9.757 9.704 4.286 1.00 0.00 C ATOM 714 O ASN A 50 -10.151 10.712 3.699 1.00 0.00 O ATOM 715 CB ASN A 50 -11.580 8.400 3.173 1.00 0.00 C ATOM 716 CG ASN A 50 -11.486 8.784 1.709 1.00 0.00 C ATOM 717 OD1 ASN A 50 -10.393 8.914 1.158 1.00 0.00 O ATOM 718 ND2 ASN A 50 -12.636 8.969 1.072 1.00 0.00 N ATOM 0 H ASN A 50 -9.742 6.525 4.832 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.482 7.931 3.125 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.085 7.438 3.262 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.193 9.132 3.699 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.637 9.230 0.086 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.519 8.850 1.569 1.00 0.00 H new ATOM 725 N ASP A 51 -8.929 9.748 5.324 1.00 0.00 N ATOM 726 CA ASP A 51 -8.424 11.013 5.845 1.00 0.00 C ATOM 727 C ASP A 51 -7.260 11.523 5.001 1.00 0.00 C ATOM 728 O ASP A 51 -6.550 10.740 4.371 1.00 0.00 O ATOM 729 CB ASP A 51 -7.982 10.850 7.300 1.00 0.00 C ATOM 730 CG ASP A 51 -8.302 12.069 8.143 1.00 0.00 C ATOM 731 OD1 ASP A 51 -8.577 13.137 7.559 1.00 0.00 O ATOM 732 OD2 ASP A 51 -8.276 11.954 9.386 1.00 0.00 O ATOM 0 H ASP A 51 -8.593 8.923 5.821 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.231 11.744 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.472 9.976 7.730 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.909 10.662 7.332 1.00 0.00 H new ATOM 737 N GLN A 52 -7.072 12.838 4.994 1.00 0.00 N ATOM 738 CA GLN A 52 -5.995 13.451 4.225 1.00 0.00 C ATOM 739 C GLN A 52 -4.643 12.864 4.619 1.00 0.00 C ATOM 740 O GLN A 52 -3.703 12.861 3.825 1.00 0.00 O ATOM 741 CB GLN A 52 -5.988 14.966 4.437 1.00 0.00 C ATOM 742 CG GLN A 52 -6.647 15.741 3.308 1.00 0.00 C ATOM 743 CD GLN A 52 -8.134 15.941 3.528 1.00 0.00 C ATOM 744 OE1 GLN A 52 -8.836 15.030 3.968 1.00 0.00 O ATOM 745 NE2 GLN A 52 -8.622 17.137 3.221 1.00 0.00 N ATOM 0 H GLN A 52 -7.651 13.500 5.512 1.00 0.00 H new ATOM 0 HA GLN A 52 -6.169 13.239 3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.500 15.196 5.372 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -4.958 15.305 4.546 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.164 16.713 3.209 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.491 15.211 2.369 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.003 17.863 2.859 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.616 17.330 3.347 1.00 0.00 H new ATOM 754 N ARG A 53 -4.554 12.370 5.849 1.00 0.00 N ATOM 755 CA ARG A 53 -3.317 11.782 6.348 1.00 0.00 C ATOM 756 C ARG A 53 -3.043 10.439 5.676 1.00 0.00 C ATOM 757 O ARG A 53 -1.894 10.011 5.567 1.00 0.00 O ATOM 758 CB ARG A 53 -3.389 11.599 7.865 1.00 0.00 C ATOM 759 CG ARG A 53 -2.809 12.766 8.647 1.00 0.00 C ATOM 760 CD ARG A 53 -2.975 12.569 10.146 1.00 0.00 C ATOM 761 NE ARG A 53 -1.867 13.149 10.900 1.00 0.00 N ATOM 762 CZ ARG A 53 -1.685 14.456 11.051 1.00 0.00 C ATOM 763 NH1 ARG A 53 -2.533 15.315 10.502 1.00 0.00 N ATOM 764 NH2 ARG A 53 -0.652 14.907 11.752 1.00 0.00 N ATOM 0 H ARG A 53 -5.324 12.365 6.518 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.500 12.462 6.109 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.430 11.459 8.157 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.856 10.688 8.138 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -1.751 12.876 8.408 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.302 13.690 8.343 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.911 13.024 10.470 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.045 11.504 10.366 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.196 12.516 11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.328 14.973 9.962 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.391 16.318 10.620 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.003 14.250 12.175 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.513 15.911 11.867 1.00 0.00 H new ATOM 778 N PHE A 54 -4.106 9.780 5.227 1.00 0.00 N ATOM 779 CA PHE A 54 -3.981 8.486 4.567 1.00 0.00 C ATOM 780 C PHE A 54 -4.580 8.531 3.165 1.00 0.00 C ATOM 781 O PHE A 54 -5.475 7.752 2.837 1.00 0.00 O ATOM 782 CB PHE A 54 -4.671 7.399 5.394 1.00 0.00 C ATOM 783 CG PHE A 54 -4.098 7.242 6.774 1.00 0.00 C ATOM 784 CD1 PHE A 54 -2.870 6.628 6.963 1.00 0.00 C ATOM 785 CD2 PHE A 54 -4.787 7.708 7.882 1.00 0.00 C ATOM 786 CE1 PHE A 54 -2.341 6.481 8.231 1.00 0.00 C ATOM 787 CE2 PHE A 54 -4.262 7.565 9.153 1.00 0.00 C ATOM 788 CZ PHE A 54 -3.037 6.951 9.327 1.00 0.00 C ATOM 0 H PHE A 54 -5.064 10.121 5.308 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.920 8.250 4.483 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -5.732 7.633 5.474 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -4.594 6.448 4.867 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.320 6.260 6.109 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -5.745 8.189 7.751 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.384 5.999 8.365 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.809 7.933 10.009 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.624 6.839 10.319 1.00 0.00 H new ATOM 798 N GLU A 55 -4.080 9.448 2.343 1.00 0.00 N ATOM 799 CA GLU A 55 -4.567 9.595 0.976 1.00 0.00 C ATOM 800 C GLU A 55 -3.654 8.868 -0.008 1.00 0.00 C ATOM 801 O GLU A 55 -4.098 8.408 -1.060 1.00 0.00 O ATOM 802 CB GLU A 55 -4.664 11.075 0.602 1.00 0.00 C ATOM 803 CG GLU A 55 -3.348 11.823 0.734 1.00 0.00 C ATOM 804 CD GLU A 55 -3.460 13.278 0.321 1.00 0.00 C ATOM 805 OE1 GLU A 55 -4.565 13.846 0.447 1.00 0.00 O ATOM 806 OE2 GLU A 55 -2.444 13.849 -0.127 1.00 0.00 O ATOM 0 H GLU A 55 -3.339 10.100 2.599 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.560 9.149 0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.019 11.159 -0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.410 11.554 1.237 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -3.005 11.768 1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.592 11.332 0.121 1.00 0.00 H new ATOM 813 N PHE A 56 -2.376 8.771 0.342 1.00 0.00 N ATOM 814 CA PHE A 56 -1.399 8.102 -0.510 1.00 0.00 C ATOM 815 C PHE A 56 -1.833 6.672 -0.817 1.00 0.00 C ATOM 816 O PHE A 56 -1.453 6.101 -1.840 1.00 0.00 O ATOM 817 CB PHE A 56 -0.024 8.098 0.161 1.00 0.00 C ATOM 818 CG PHE A 56 -0.057 7.641 1.591 1.00 0.00 C ATOM 819 CD1 PHE A 56 -0.120 6.291 1.900 1.00 0.00 C ATOM 820 CD2 PHE A 56 -0.024 8.560 2.627 1.00 0.00 C ATOM 821 CE1 PHE A 56 -0.150 5.868 3.215 1.00 0.00 C ATOM 822 CE2 PHE A 56 -0.054 8.143 3.944 1.00 0.00 C ATOM 823 CZ PHE A 56 -0.116 6.795 4.239 1.00 0.00 C ATOM 0 H PHE A 56 -1.992 9.147 1.209 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.336 8.652 -1.449 1.00 0.00 H new ATOM 0 HB2 PHE A 56 0.645 7.449 -0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.395 9.103 0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.146 5.562 1.104 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.026 9.615 2.403 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.200 4.813 3.442 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.029 8.870 4.742 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.138 6.466 5.268 1.00 0.00 H new ATOM 833 N LEU A 57 -2.631 6.098 0.077 1.00 0.00 N ATOM 834 CA LEU A 57 -3.117 4.734 -0.096 1.00 0.00 C ATOM 835 C LEU A 57 -4.139 4.659 -1.226 1.00 0.00 C ATOM 836 O LEU A 57 -4.319 3.610 -1.843 1.00 0.00 O ATOM 837 CB LEU A 57 -3.740 4.224 1.205 1.00 0.00 C ATOM 838 CG LEU A 57 -2.759 3.759 2.282 1.00 0.00 C ATOM 839 CD1 LEU A 57 -3.209 4.235 3.655 1.00 0.00 C ATOM 840 CD2 LEU A 57 -2.621 2.244 2.259 1.00 0.00 C ATOM 0 H LEU A 57 -2.955 6.556 0.929 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.268 4.103 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.359 5.018 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.405 3.394 0.965 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.783 4.196 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.499 3.895 4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.255 5.324 3.665 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.196 3.828 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.919 1.931 3.032 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.593 1.787 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.252 1.927 1.284 1.00 0.00 H new ATOM 852 N GLN A 58 -4.803 5.779 -1.491 1.00 0.00 N ATOM 853 CA GLN A 58 -5.806 5.840 -2.548 1.00 0.00 C ATOM 854 C GLN A 58 -5.228 5.358 -3.875 1.00 0.00 C ATOM 855 O GLN A 58 -4.022 5.418 -4.113 1.00 0.00 O ATOM 856 CB GLN A 58 -6.333 7.268 -2.698 1.00 0.00 C ATOM 857 CG GLN A 58 -7.147 7.744 -1.505 1.00 0.00 C ATOM 858 CD GLN A 58 -8.549 7.169 -1.488 1.00 0.00 C ATOM 859 OE1 GLN A 58 -9.503 7.815 -1.923 1.00 0.00 O ATOM 860 NE2 GLN A 58 -8.683 5.948 -0.984 1.00 0.00 N ATOM 0 H GLN A 58 -4.665 6.656 -0.989 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.630 5.183 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -5.491 7.944 -2.846 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.950 7.327 -3.595 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -6.633 7.465 -0.585 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -7.205 8.832 -1.521 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -7.866 5.448 -0.634 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.603 5.510 -0.946 1.00 0.00 H new ATOM 869 N PRO A 59 -6.108 4.867 -4.760 1.00 0.00 N ATOM 870 CA PRO A 59 -5.708 4.364 -6.078 1.00 0.00 C ATOM 871 C PRO A 59 -5.247 5.480 -7.008 1.00 0.00 C ATOM 872 O PRO A 59 -4.195 5.379 -7.640 1.00 0.00 O ATOM 873 CB PRO A 59 -6.988 3.717 -6.614 1.00 0.00 C ATOM 874 CG PRO A 59 -8.094 4.421 -5.907 1.00 0.00 C ATOM 875 CD PRO A 59 -7.561 4.765 -4.543 1.00 0.00 C ATOM 0 HA PRO A 59 -4.862 3.679 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.069 3.837 -7.694 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.006 2.646 -6.410 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.393 5.319 -6.447 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.976 3.785 -5.832 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.979 5.701 -4.173 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.805 3.996 -3.811 1.00 0.00 H new ATOM 883 N TRP A 60 -6.038 6.544 -7.087 1.00 0.00 N ATOM 884 CA TRP A 60 -5.709 7.680 -7.941 1.00 0.00 C ATOM 885 C TRP A 60 -4.355 8.270 -7.563 1.00 0.00 C ATOM 886 O TRP A 60 -3.642 8.806 -8.412 1.00 0.00 O ATOM 887 CB TRP A 60 -6.795 8.753 -7.838 1.00 0.00 C ATOM 888 CG TRP A 60 -6.968 9.290 -6.450 1.00 0.00 C ATOM 889 CD1 TRP A 60 -7.850 8.850 -5.504 1.00 0.00 C ATOM 890 CD2 TRP A 60 -6.242 10.370 -5.852 1.00 0.00 C ATOM 891 NE1 TRP A 60 -7.716 9.592 -4.355 1.00 0.00 N ATOM 892 CE2 TRP A 60 -6.736 10.530 -4.543 1.00 0.00 C ATOM 893 CE3 TRP A 60 -5.222 11.216 -6.295 1.00 0.00 C ATOM 894 CZ2 TRP A 60 -6.244 11.501 -3.675 1.00 0.00 C ATOM 895 CZ3 TRP A 60 -4.735 12.180 -5.433 1.00 0.00 C ATOM 896 CH2 TRP A 60 -5.245 12.316 -4.135 1.00 0.00 C ATOM 0 H TRP A 60 -6.912 6.644 -6.570 1.00 0.00 H new ATOM 0 HA TRP A 60 -5.655 7.326 -8.971 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.549 9.575 -8.510 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.742 8.335 -8.179 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.550 8.038 -5.639 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -8.259 9.465 -3.501 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -4.821 11.118 -7.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -6.636 11.607 -2.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.948 12.840 -5.766 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.842 13.079 -3.485 1.00 0.00 H new ATOM 907 N HIS A 61 -4.006 8.170 -6.285 1.00 0.00 N ATOM 908 CA HIS A 61 -2.736 8.694 -5.795 1.00 0.00 C ATOM 909 C HIS A 61 -1.562 7.969 -6.446 1.00 0.00 C ATOM 910 O HIS A 61 -1.654 6.785 -6.769 1.00 0.00 O ATOM 911 CB HIS A 61 -2.656 8.556 -4.275 1.00 0.00 C ATOM 912 CG HIS A 61 -2.236 9.815 -3.581 1.00 0.00 C ATOM 913 ND1 HIS A 61 -1.005 10.406 -3.773 1.00 0.00 N ATOM 914 CD2 HIS A 61 -2.892 10.598 -2.693 1.00 0.00 C ATOM 915 CE1 HIS A 61 -0.921 11.496 -3.032 1.00 0.00 C ATOM 916 NE2 HIS A 61 -2.054 11.636 -2.367 1.00 0.00 N ATOM 0 H HIS A 61 -4.585 7.731 -5.569 1.00 0.00 H new ATOM 0 HA HIS A 61 -2.680 9.750 -6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -3.630 8.249 -3.894 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.952 7.762 -4.027 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.273 10.056 -4.391 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.889 10.436 -2.312 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.071 12.160 -2.979 1.00 0.00 H new ATOM 924 N GLN A 62 -0.461 8.688 -6.637 1.00 0.00 N ATOM 925 CA GLN A 62 0.730 8.113 -7.251 1.00 0.00 C ATOM 926 C GLN A 62 1.605 7.430 -6.206 1.00 0.00 C ATOM 927 O GLN A 62 2.234 6.408 -6.481 1.00 0.00 O ATOM 928 CB GLN A 62 1.531 9.197 -7.974 1.00 0.00 C ATOM 929 CG GLN A 62 1.966 10.338 -7.069 1.00 0.00 C ATOM 930 CD GLN A 62 2.829 11.356 -7.787 1.00 0.00 C ATOM 931 OE1 GLN A 62 4.058 11.285 -7.747 1.00 0.00 O ATOM 932 NE2 GLN A 62 2.190 12.312 -8.451 1.00 0.00 N ATOM 0 H GLN A 62 -0.369 9.670 -6.376 1.00 0.00 H new ATOM 0 HA GLN A 62 0.409 7.364 -7.975 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.414 8.745 -8.424 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.929 9.600 -8.788 1.00 0.00 H new ATOM 0 HG2 GLN A 62 1.083 10.835 -6.667 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.518 9.933 -6.221 1.00 0.00 H new ATOM 0 HE21 GLN A 62 1.170 12.334 -8.458 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.719 13.025 -8.954 1.00 0.00 H new ATOM 941 N TYR A 63 1.641 8.001 -5.007 1.00 0.00 N ATOM 942 CA TYR A 63 2.442 7.448 -3.921 1.00 0.00 C ATOM 943 C TYR A 63 2.029 6.011 -3.616 1.00 0.00 C ATOM 944 O TYR A 63 2.824 5.220 -3.111 1.00 0.00 O ATOM 945 CB TYR A 63 2.299 8.309 -2.665 1.00 0.00 C ATOM 946 CG TYR A 63 2.916 9.683 -2.798 1.00 0.00 C ATOM 947 CD1 TYR A 63 4.155 9.853 -3.403 1.00 0.00 C ATOM 948 CD2 TYR A 63 2.260 10.810 -2.320 1.00 0.00 C ATOM 949 CE1 TYR A 63 4.723 11.107 -3.527 1.00 0.00 C ATOM 950 CE2 TYR A 63 2.819 12.067 -2.441 1.00 0.00 C ATOM 951 CZ TYR A 63 4.051 12.210 -3.045 1.00 0.00 C ATOM 952 OH TYR A 63 4.612 13.461 -3.166 1.00 0.00 O ATOM 0 H TYR A 63 1.125 8.846 -4.763 1.00 0.00 H new ATOM 0 HA TYR A 63 3.485 7.448 -4.237 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.241 8.417 -2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.763 7.791 -1.825 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.683 8.991 -3.783 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.296 10.701 -1.845 1.00 0.00 H new ATOM 0 HE1 TYR A 63 5.688 11.222 -3.999 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.295 12.933 -2.065 1.00 0.00 H new ATOM 0 HH TYR A 63 4.010 14.129 -2.777 1.00 0.00 H new ATOM 962 N ASN A 64 0.780 5.682 -3.929 1.00 0.00 N ATOM 963 CA ASN A 64 0.260 4.341 -3.690 1.00 0.00 C ATOM 964 C ASN A 64 1.181 3.285 -4.294 1.00 0.00 C ATOM 965 O ASN A 64 1.273 2.166 -3.791 1.00 0.00 O ATOM 966 CB ASN A 64 -1.146 4.204 -4.277 1.00 0.00 C ATOM 967 CG ASN A 64 -1.675 2.786 -4.186 1.00 0.00 C ATOM 968 OD1 ASN A 64 -1.670 2.045 -5.170 1.00 0.00 O ATOM 969 ND2 ASN A 64 -2.135 2.401 -3.001 1.00 0.00 N ATOM 0 H ASN A 64 0.109 6.326 -4.349 1.00 0.00 H new ATOM 0 HA ASN A 64 0.213 4.183 -2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -1.824 4.876 -3.750 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -1.133 4.518 -5.321 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -2.504 1.458 -2.879 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -2.120 3.049 -2.213 1.00 0.00 H new ATOM 976 N ALA A 65 1.861 3.650 -5.376 1.00 0.00 N ATOM 977 CA ALA A 65 2.776 2.735 -6.047 1.00 0.00 C ATOM 978 C ALA A 65 3.909 2.311 -5.118 1.00 0.00 C ATOM 979 O ALA A 65 4.186 1.121 -4.964 1.00 0.00 O ATOM 980 CB ALA A 65 3.337 3.380 -7.306 1.00 0.00 C ATOM 0 H ALA A 65 1.795 4.572 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 65 2.217 1.842 -6.327 1.00 0.00 H new ATOM 0 HB1 ALA A 65 4.019 2.686 -7.797 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.520 3.627 -7.984 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.875 4.290 -7.040 1.00 0.00 H new ATOM 986 N TYR A 66 4.560 3.291 -4.502 1.00 0.00 N ATOM 987 CA TYR A 66 5.665 3.019 -3.590 1.00 0.00 C ATOM 988 C TYR A 66 5.206 2.152 -2.422 1.00 0.00 C ATOM 989 O TYR A 66 5.955 1.307 -1.930 1.00 0.00 O ATOM 990 CB TYR A 66 6.255 4.330 -3.066 1.00 0.00 C ATOM 991 CG TYR A 66 7.399 4.133 -2.096 1.00 0.00 C ATOM 992 CD1 TYR A 66 8.709 4.035 -2.548 1.00 0.00 C ATOM 993 CD2 TYR A 66 7.169 4.046 -0.729 1.00 0.00 C ATOM 994 CE1 TYR A 66 9.757 3.855 -1.666 1.00 0.00 C ATOM 995 CE2 TYR A 66 8.211 3.867 0.160 1.00 0.00 C ATOM 996 CZ TYR A 66 9.503 3.772 -0.313 1.00 0.00 C ATOM 997 OH TYR A 66 10.544 3.593 0.569 1.00 0.00 O ATOM 0 H TYR A 66 4.342 4.281 -4.617 1.00 0.00 H new ATOM 0 HA TYR A 66 6.433 2.477 -4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 66 6.603 4.925 -3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 66 5.468 4.903 -2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 66 8.912 4.101 -3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 66 6.159 4.120 -0.355 1.00 0.00 H new ATOM 0 HE1 TYR A 66 10.770 3.780 -2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 66 8.015 3.802 1.220 1.00 0.00 H new ATOM 0 HH TYR A 66 10.195 3.556 1.484 1.00 0.00 H new ATOM 1007 N TYR A 67 3.971 2.366 -1.984 1.00 0.00 N ATOM 1008 CA TYR A 67 3.411 1.605 -0.873 1.00 0.00 C ATOM 1009 C TYR A 67 3.279 0.129 -1.235 1.00 0.00 C ATOM 1010 O TYR A 67 3.644 -0.748 -0.452 1.00 0.00 O ATOM 1011 CB TYR A 67 2.045 2.169 -0.479 1.00 0.00 C ATOM 1012 CG TYR A 67 1.318 1.332 0.550 1.00 0.00 C ATOM 1013 CD1 TYR A 67 1.845 1.149 1.822 1.00 0.00 C ATOM 1014 CD2 TYR A 67 0.106 0.724 0.249 1.00 0.00 C ATOM 1015 CE1 TYR A 67 1.185 0.384 2.765 1.00 0.00 C ATOM 1016 CE2 TYR A 67 -0.561 -0.041 1.185 1.00 0.00 C ATOM 1017 CZ TYR A 67 -0.018 -0.208 2.442 1.00 0.00 C ATOM 1018 OH TYR A 67 -0.679 -0.971 3.377 1.00 0.00 O ATOM 0 H TYR A 67 3.338 3.060 -2.381 1.00 0.00 H new ATOM 0 HA TYR A 67 4.091 1.693 -0.026 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.177 3.178 -0.087 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.425 2.252 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.786 1.612 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.322 0.852 -0.734 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.609 0.251 3.749 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.503 -0.506 0.934 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.195 -1.670 2.923 1.00 0.00 H new ATOM 1028 N GLU A 68 2.755 -0.137 -2.427 1.00 0.00 N ATOM 1029 CA GLU A 68 2.574 -1.507 -2.894 1.00 0.00 C ATOM 1030 C GLU A 68 3.918 -2.216 -3.031 1.00 0.00 C ATOM 1031 O GLU A 68 4.004 -3.438 -2.902 1.00 0.00 O ATOM 1032 CB GLU A 68 1.839 -1.519 -4.236 1.00 0.00 C ATOM 1033 CG GLU A 68 0.360 -1.844 -4.116 1.00 0.00 C ATOM 1034 CD GLU A 68 0.059 -3.305 -4.387 1.00 0.00 C ATOM 1035 OE1 GLU A 68 0.857 -4.164 -3.956 1.00 0.00 O ATOM 1036 OE2 GLU A 68 -0.973 -3.591 -5.029 1.00 0.00 O ATOM 0 H GLU A 68 2.448 0.578 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 68 1.975 -2.040 -2.156 1.00 0.00 H new ATOM 0 HB2 GLU A 68 1.951 -0.544 -4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 68 2.311 -2.250 -4.893 1.00 0.00 H new ATOM 0 HG2 GLU A 68 0.015 -1.586 -3.115 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.202 -1.225 -4.816 1.00 0.00 H new ATOM 1043 N PHE A 69 4.966 -1.442 -3.293 1.00 0.00 N ATOM 1044 CA PHE A 69 6.306 -1.995 -3.450 1.00 0.00 C ATOM 1045 C PHE A 69 6.935 -2.289 -2.091 1.00 0.00 C ATOM 1046 O PHE A 69 7.663 -3.269 -1.930 1.00 0.00 O ATOM 1047 CB PHE A 69 7.192 -1.026 -4.236 1.00 0.00 C ATOM 1048 CG PHE A 69 8.557 -1.574 -4.538 1.00 0.00 C ATOM 1049 CD1 PHE A 69 9.595 -1.425 -3.633 1.00 0.00 C ATOM 1050 CD2 PHE A 69 8.803 -2.239 -5.729 1.00 0.00 C ATOM 1051 CE1 PHE A 69 10.852 -1.928 -3.908 1.00 0.00 C ATOM 1052 CE2 PHE A 69 10.058 -2.744 -6.010 1.00 0.00 C ATOM 1053 CZ PHE A 69 11.085 -2.588 -5.099 1.00 0.00 C ATOM 0 H PHE A 69 4.913 -0.429 -3.401 1.00 0.00 H new ATOM 0 HA PHE A 69 6.224 -2.931 -4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 69 6.696 -0.771 -5.173 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.298 -0.101 -3.669 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.419 -0.909 -2.701 1.00 0.00 H new ATOM 0 HD2 PHE A 69 8.005 -2.364 -6.446 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.652 -1.805 -3.193 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.236 -3.261 -6.942 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.067 -2.981 -5.317 1.00 0.00 H new ATOM 1063 N LYS A 70 6.649 -1.433 -1.116 1.00 0.00 N ATOM 1064 CA LYS A 70 7.184 -1.599 0.230 1.00 0.00 C ATOM 1065 C LYS A 70 6.406 -2.664 0.998 1.00 0.00 C ATOM 1066 O LYS A 70 6.960 -3.359 1.850 1.00 0.00 O ATOM 1067 CB LYS A 70 7.136 -0.271 0.988 1.00 0.00 C ATOM 1068 CG LYS A 70 8.415 0.045 1.744 1.00 0.00 C ATOM 1069 CD LYS A 70 9.594 0.211 0.801 1.00 0.00 C ATOM 1070 CE LYS A 70 10.667 -0.835 1.060 1.00 0.00 C ATOM 1071 NZ LYS A 70 11.618 -0.949 -0.080 1.00 0.00 N ATOM 0 H LYS A 70 6.049 -0.616 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 70 8.221 -1.923 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.933 0.534 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.304 -0.294 1.692 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.280 0.958 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.626 -0.755 2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.250 0.133 -0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 70 10.019 1.207 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 70 11.215 -0.576 1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 70 10.196 -1.802 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 12.334 -1.672 0.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 11.099 -1.221 -0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 12.087 -0.033 -0.234 1.00 0.00 H new ATOM 1085 N LYS A 71 5.120 -2.787 0.690 1.00 0.00 N ATOM 1086 CA LYS A 71 4.265 -3.768 1.348 1.00 0.00 C ATOM 1087 C LYS A 71 4.782 -5.183 1.115 1.00 0.00 C ATOM 1088 O LYS A 71 4.926 -5.964 2.055 1.00 0.00 O ATOM 1089 CB LYS A 71 2.828 -3.647 0.837 1.00 0.00 C ATOM 1090 CG LYS A 71 1.819 -4.417 1.672 1.00 0.00 C ATOM 1091 CD LYS A 71 0.432 -3.804 1.577 1.00 0.00 C ATOM 1092 CE LYS A 71 -0.133 -3.919 0.169 1.00 0.00 C ATOM 1093 NZ LYS A 71 -1.550 -3.466 0.102 1.00 0.00 N ATOM 0 H LYS A 71 4.646 -2.219 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 71 4.281 -3.567 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.545 -2.595 0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 71 2.785 -4.006 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.783 -5.453 1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.141 -4.430 2.713 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.236 -4.302 2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 71 0.476 -2.754 1.868 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.472 -3.323 -0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.066 -4.954 -0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 -1.996 -3.846 -0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 -2.064 -3.808 0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -1.581 -2.427 0.078 1.00 0.00 H new ATOM 1107 N GLN A 72 5.062 -5.506 -0.144 1.00 0.00 N ATOM 1108 CA GLN A 72 5.564 -6.828 -0.499 1.00 0.00 C ATOM 1109 C GLN A 72 6.935 -7.075 0.121 1.00 0.00 C ATOM 1110 O GLN A 72 7.273 -8.204 0.477 1.00 0.00 O ATOM 1111 CB GLN A 72 5.646 -6.974 -2.020 1.00 0.00 C ATOM 1112 CG GLN A 72 5.465 -8.403 -2.505 1.00 0.00 C ATOM 1113 CD GLN A 72 4.120 -8.630 -3.166 1.00 0.00 C ATOM 1114 OE1 GLN A 72 4.039 -8.861 -4.372 1.00 0.00 O ATOM 1115 NE2 GLN A 72 3.054 -8.565 -2.376 1.00 0.00 N ATOM 0 H GLN A 72 4.950 -4.871 -0.934 1.00 0.00 H new ATOM 0 HA GLN A 72 4.869 -7.570 -0.106 1.00 0.00 H new ATOM 0 HB2 GLN A 72 4.884 -6.344 -2.479 1.00 0.00 H new ATOM 0 HB3 GLN A 72 6.613 -6.603 -2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 72 6.258 -8.646 -3.212 1.00 0.00 H new ATOM 0 HG3 GLN A 72 5.570 -9.085 -1.661 1.00 0.00 H new ATOM 0 HE21 GLN A 72 3.168 -8.371 -1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 72 2.122 -8.709 -2.764 1.00 0.00 H new ATOM 1124 N PHE A 73 7.722 -6.011 0.248 1.00 0.00 N ATOM 1125 CA PHE A 73 9.057 -6.112 0.825 1.00 0.00 C ATOM 1126 C PHE A 73 9.004 -6.739 2.215 1.00 0.00 C ATOM 1127 O PHE A 73 9.596 -7.791 2.457 1.00 0.00 O ATOM 1128 CB PHE A 73 9.709 -4.730 0.901 1.00 0.00 C ATOM 1129 CG PHE A 73 11.135 -4.764 1.372 1.00 0.00 C ATOM 1130 CD1 PHE A 73 12.174 -4.895 0.465 1.00 0.00 C ATOM 1131 CD2 PHE A 73 11.436 -4.667 2.721 1.00 0.00 C ATOM 1132 CE1 PHE A 73 13.488 -4.927 0.894 1.00 0.00 C ATOM 1133 CE2 PHE A 73 12.747 -4.698 3.156 1.00 0.00 C ATOM 1134 CZ PHE A 73 13.774 -4.829 2.242 1.00 0.00 C ATOM 0 H PHE A 73 7.458 -5.069 -0.041 1.00 0.00 H new ATOM 0 HA PHE A 73 9.656 -6.754 0.179 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.671 -4.265 -0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 73 9.128 -4.099 1.574 1.00 0.00 H new ATOM 0 HD1 PHE A 73 11.955 -4.973 -0.590 1.00 0.00 H new ATOM 0 HD2 PHE A 73 10.637 -4.566 3.440 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.289 -5.028 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 73 12.969 -4.620 4.210 1.00 0.00 H new ATOM 0 HZ PHE A 73 14.799 -4.855 2.581 1.00 0.00 H new ATOM 1144 N PHE A 74 8.289 -6.086 3.125 1.00 0.00 N ATOM 1145 CA PHE A 74 8.158 -6.578 4.491 1.00 0.00 C ATOM 1146 C PHE A 74 7.464 -7.936 4.517 1.00 0.00 C ATOM 1147 O PHE A 74 7.783 -8.794 5.341 1.00 0.00 O ATOM 1148 CB PHE A 74 7.375 -5.577 5.343 1.00 0.00 C ATOM 1149 CG PHE A 74 8.129 -4.307 5.621 1.00 0.00 C ATOM 1150 CD1 PHE A 74 9.212 -4.304 6.486 1.00 0.00 C ATOM 1151 CD2 PHE A 74 7.755 -3.118 5.017 1.00 0.00 C ATOM 1152 CE1 PHE A 74 9.906 -3.137 6.743 1.00 0.00 C ATOM 1153 CE2 PHE A 74 8.446 -1.948 5.271 1.00 0.00 C ATOM 1154 CZ PHE A 74 9.524 -1.958 6.134 1.00 0.00 C ATOM 0 H PHE A 74 7.791 -5.215 2.941 1.00 0.00 H new ATOM 0 HA PHE A 74 9.159 -6.694 4.906 1.00 0.00 H new ATOM 0 HB2 PHE A 74 6.442 -5.332 4.836 1.00 0.00 H new ATOM 0 HB3 PHE A 74 7.110 -6.047 6.290 1.00 0.00 H new ATOM 0 HD1 PHE A 74 9.517 -5.223 6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.914 -3.105 4.340 1.00 0.00 H new ATOM 0 HE1 PHE A 74 10.747 -3.147 7.420 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.143 -1.027 4.795 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.067 -1.046 6.332 1.00 0.00 H new ATOM 1164 N LEU A 75 6.514 -8.125 3.608 1.00 0.00 N ATOM 1165 CA LEU A 75 5.773 -9.379 3.525 1.00 0.00 C ATOM 1166 C LEU A 75 6.713 -10.551 3.261 1.00 0.00 C ATOM 1167 O LEU A 75 6.705 -11.541 3.991 1.00 0.00 O ATOM 1168 CB LEU A 75 4.717 -9.298 2.421 1.00 0.00 C ATOM 1169 CG LEU A 75 3.285 -9.024 2.881 1.00 0.00 C ATOM 1170 CD1 LEU A 75 2.421 -8.591 1.706 1.00 0.00 C ATOM 1171 CD2 LEU A 75 2.695 -10.255 3.553 1.00 0.00 C ATOM 0 H LEU A 75 6.239 -7.426 2.918 1.00 0.00 H new ATOM 0 HA LEU A 75 5.277 -9.544 4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.009 -8.514 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.726 -10.237 1.867 1.00 0.00 H new ATOM 0 HG LEU A 75 3.307 -8.213 3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.405 -8.400 2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.832 -7.681 1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.406 -9.381 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.675 -10.041 3.874 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.687 -11.086 2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 75 3.300 -10.521 4.420 1.00 0.00 H new