USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 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 22 ASN : amide:sc= 0.539 K(o=0.54,f=-2.1!) USER MOD Single : A 26 GLN : amide:sc= -0.84 K(o=-0.84,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-0.32) USER MOD Single : A 28 SER OG : rot 180:sc= 0.124 USER MOD Single : A 44 HIS : no HD1:sc= -3.17! K(o=-3.2!,f=-0.51) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.884 2.457 -22.395 1.00 33.31 N ATOM 206 CA PHE A 17 -1.626 3.219 -22.508 1.00 3.42 C ATOM 207 C PHE A 17 -0.681 2.966 -21.329 1.00 71.15 C ATOM 208 O PHE A 17 -0.802 1.972 -20.620 1.00 4.05 O ATOM 209 CB PHE A 17 -1.942 4.721 -22.538 1.00 25.25 C ATOM 210 CG PHE A 17 -2.400 5.284 -21.206 1.00 23.11 C ATOM 211 CD1 PHE A 17 -3.223 4.546 -20.357 1.00 3.25 C ATOM 212 CD2 PHE A 17 -2.017 6.559 -20.814 1.00 74.21 C ATOM 213 CE1 PHE A 17 -3.652 5.074 -19.154 1.00 25.21 C ATOM 214 CE2 PHE A 17 -2.441 7.087 -19.610 1.00 70.22 C ATOM 215 CZ PHE A 17 -3.261 6.344 -18.781 1.00 45.40 C ATOM 0 HA PHE A 17 -1.136 2.890 -23.424 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -1.053 5.262 -22.863 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.716 4.904 -23.283 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -3.529 3.550 -20.642 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -1.379 7.146 -21.458 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -4.292 4.493 -18.507 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -2.132 8.079 -19.316 1.00 70.22 H new ATOM 0 HZ PHE A 17 -3.596 6.758 -17.841 1.00 45.40 H new ATOM 225 N PHE A 18 0.244 3.904 -21.124 1.00 10.51 N ATOM 226 CA PHE A 18 1.309 3.767 -20.149 1.00 50.04 C ATOM 227 C PHE A 18 1.263 4.946 -19.202 1.00 10.14 C ATOM 228 O PHE A 18 1.080 6.090 -19.627 1.00 64.22 O ATOM 229 CB PHE A 18 2.666 3.734 -20.857 1.00 0.03 C ATOM 230 CG PHE A 18 2.991 4.982 -21.645 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.409 5.213 -22.886 1.00 61.11 C ATOM 232 CD2 PHE A 18 3.885 5.921 -21.148 1.00 52.42 C ATOM 233 CE1 PHE A 18 2.712 6.350 -23.609 1.00 74.44 C ATOM 234 CE2 PHE A 18 4.189 7.061 -21.869 1.00 42.02 C ATOM 235 CZ PHE A 18 3.601 7.274 -23.102 1.00 11.54 C ATOM 0 H PHE A 18 0.269 4.785 -21.638 1.00 10.51 H new ATOM 0 HA PHE A 18 1.176 2.838 -19.594 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.446 3.576 -20.113 1.00 0.03 H new ATOM 0 HB3 PHE A 18 2.690 2.877 -21.531 1.00 0.03 H new ATOM 0 HD1 PHE A 18 1.711 4.494 -23.290 1.00 61.11 H new ATOM 0 HD2 PHE A 18 4.349 5.759 -20.186 1.00 52.42 H new ATOM 0 HE1 PHE A 18 2.252 6.516 -24.572 1.00 74.44 H new ATOM 0 HE2 PHE A 18 4.885 7.784 -21.470 1.00 42.02 H new ATOM 0 HZ PHE A 18 3.838 8.163 -23.667 1.00 11.54 H new ATOM 245 N VAL A 19 1.409 4.665 -17.915 1.00 64.01 N ATOM 246 CA VAL A 19 1.112 5.668 -16.894 1.00 61.04 C ATOM 247 C VAL A 19 2.097 5.606 -15.733 1.00 43.40 C ATOM 248 O VAL A 19 2.344 4.537 -15.165 1.00 52.44 O ATOM 249 CB VAL A 19 -0.338 5.515 -16.333 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.040 6.871 -16.258 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.168 4.522 -17.156 1.00 2.33 C ATOM 0 H VAL A 19 1.726 3.766 -17.553 1.00 64.01 H new ATOM 0 HA VAL A 19 1.204 6.635 -17.389 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.252 5.113 -15.324 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.048 6.738 -15.864 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.479 7.535 -15.601 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.095 7.308 -17.255 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.169 4.445 -16.732 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.236 4.871 -18.186 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.689 3.543 -17.135 1.00 2.33 H new ATOM 261 N LEU A 20 2.648 6.766 -15.395 1.00 71.33 N ATOM 262 CA LEU A 20 3.495 6.937 -14.224 1.00 52.24 C ATOM 263 C LEU A 20 2.673 7.561 -13.099 1.00 2.41 C ATOM 264 O LEU A 20 2.041 8.608 -13.292 1.00 61.32 O ATOM 265 CB LEU A 20 4.688 7.851 -14.561 1.00 34.34 C ATOM 266 CG LEU A 20 5.620 8.185 -13.382 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.391 6.953 -12.923 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.577 9.316 -13.746 1.00 31.20 C ATOM 0 H LEU A 20 2.517 7.623 -15.933 1.00 71.33 H new ATOM 0 HA LEU A 20 3.875 5.965 -13.909 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.278 7.375 -15.344 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.304 8.784 -14.973 1.00 34.34 H new ATOM 0 HG LEU A 20 4.997 8.520 -12.552 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.041 7.220 -12.089 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.689 6.183 -12.604 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.995 6.574 -13.747 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.224 9.533 -12.896 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.186 9.017 -14.599 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.005 10.208 -14.003 1.00 31.20 H new ATOM 280 N VAL A 21 2.657 6.915 -11.938 1.00 52.14 N ATOM 281 CA VAL A 21 1.977 7.459 -10.772 1.00 71.23 C ATOM 282 C VAL A 21 3.006 7.908 -9.735 1.00 12.22 C ATOM 283 O VAL A 21 3.902 7.148 -9.350 1.00 72.33 O ATOM 284 CB VAL A 21 0.977 6.443 -10.147 1.00 12.52 C ATOM 285 CG1 VAL A 21 1.688 5.187 -9.646 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.170 7.097 -9.024 1.00 14.24 C ATOM 0 H VAL A 21 3.108 6.014 -11.781 1.00 52.14 H new ATOM 0 HA VAL A 21 1.392 8.319 -11.099 1.00 71.23 H new ATOM 0 HB VAL A 21 0.287 6.136 -10.933 1.00 12.52 H new ATOM 0 HG11 VAL A 21 0.957 4.502 -9.217 1.00 73.44 H new ATOM 0 HG12 VAL A 21 2.196 4.700 -10.478 1.00 73.44 H new ATOM 0 HG13 VAL A 21 2.419 5.462 -8.885 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.522 6.369 -8.602 1.00 14.24 H new ATOM 0 HG22 VAL A 21 0.848 7.447 -8.245 1.00 14.24 H new ATOM 0 HG23 VAL A 21 -0.391 7.942 -9.424 1.00 14.24 H new ATOM 296 N ASN A 22 2.889 9.158 -9.313 1.00 5.53 N ATOM 297 CA ASN A 22 3.814 9.747 -8.354 1.00 74.14 C ATOM 298 C ASN A 22 3.271 9.622 -6.937 1.00 13.30 C ATOM 299 O ASN A 22 2.056 9.664 -6.722 1.00 42.42 O ATOM 300 CB ASN A 22 4.056 11.233 -8.679 1.00 33.32 C ATOM 301 CG ASN A 22 4.819 11.451 -9.977 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.719 10.662 -10.913 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.583 12.533 -10.043 1.00 14.32 N ATOM 0 H ASN A 22 2.153 9.792 -9.624 1.00 5.53 H new ATOM 0 HA ASN A 22 4.758 9.206 -8.423 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.096 11.745 -8.740 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.610 11.691 -7.859 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.112 12.733 -10.892 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.641 13.166 -9.245 1.00 14.32 H new ATOM 310 N ASP A 23 4.181 9.491 -5.970 1.00 70.14 N ATOM 311 CA ASP A 23 3.827 9.488 -4.545 1.00 12.10 C ATOM 312 C ASP A 23 3.058 10.765 -4.188 1.00 71.41 C ATOM 313 O ASP A 23 2.321 10.815 -3.202 1.00 71.12 O ATOM 314 CB ASP A 23 5.103 9.379 -3.692 1.00 34.54 C ATOM 315 CG ASP A 23 4.827 9.298 -2.194 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.692 10.357 -1.548 1.00 1.54 O ATOM 317 OD2 ASP A 23 4.760 8.174 -1.656 1.00 24.14 O ATOM 0 H ASP A 23 5.180 9.384 -6.149 1.00 70.14 H new ATOM 0 HA ASP A 23 3.188 8.629 -4.339 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.662 8.495 -3.999 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.738 10.242 -3.890 1.00 34.54 H new ATOM 322 N GLU A 24 3.224 11.783 -5.031 1.00 62.34 N ATOM 323 CA GLU A 24 2.573 13.082 -4.866 1.00 11.53 C ATOM 324 C GLU A 24 1.077 13.010 -5.206 1.00 61.53 C ATOM 325 O GLU A 24 0.388 14.034 -5.191 1.00 72.22 O ATOM 326 CB GLU A 24 3.259 14.107 -5.786 1.00 73.32 C ATOM 327 CG GLU A 24 4.784 14.100 -5.688 1.00 13.22 C ATOM 328 CD GLU A 24 5.456 14.976 -6.737 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.421 14.612 -7.932 1.00 11.22 O ATOM 330 OE2 GLU A 24 6.021 16.028 -6.369 1.00 51.24 O ATOM 0 H GLU A 24 3.821 11.729 -5.857 1.00 62.34 H new ATOM 0 HA GLU A 24 2.666 13.383 -3.823 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.970 13.906 -6.818 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.893 15.104 -5.540 1.00 73.32 H new ATOM 0 HG2 GLU A 24 5.080 14.441 -4.696 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.144 13.077 -5.794 1.00 13.22 H new ATOM 337 N GLU A 25 0.588 11.803 -5.514 1.00 62.13 N ATOM 338 CA GLU A 25 -0.793 11.598 -5.954 1.00 0.22 C ATOM 339 C GLU A 25 -1.047 12.316 -7.277 1.00 61.13 C ATOM 340 O GLU A 25 -1.941 13.159 -7.389 1.00 70.13 O ATOM 341 CB GLU A 25 -1.810 12.036 -4.886 1.00 4.34 C ATOM 342 CG GLU A 25 -1.900 11.084 -3.699 1.00 45.50 C ATOM 343 CD GLU A 25 -3.067 11.401 -2.777 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.195 10.929 -3.052 1.00 62.44 O ATOM 345 OE2 GLU A 25 -2.868 12.121 -1.777 1.00 32.12 O ATOM 0 H GLU A 25 1.138 10.945 -5.465 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.932 10.528 -6.107 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.540 13.028 -4.525 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.794 12.122 -5.347 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.999 10.062 -4.065 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -0.971 11.130 -3.131 1.00 45.50 H new ATOM 352 N GLN A 26 -0.239 11.973 -8.271 1.00 10.22 N ATOM 353 CA GLN A 26 -0.342 12.549 -9.605 1.00 54.01 C ATOM 354 C GLN A 26 -0.166 11.444 -10.643 1.00 30.13 C ATOM 355 O GLN A 26 0.754 10.632 -10.530 1.00 21.03 O ATOM 356 CB GLN A 26 0.724 13.640 -9.790 1.00 31.13 C ATOM 357 CG GLN A 26 0.714 14.299 -11.168 1.00 12.34 C ATOM 358 CD GLN A 26 1.772 15.381 -11.320 1.00 24.51 C ATOM 359 OE1 GLN A 26 2.299 15.594 -12.411 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.078 16.087 -10.240 1.00 4.44 N ATOM 0 H GLN A 26 0.508 11.286 -8.175 1.00 10.22 H new ATOM 0 HA GLN A 26 -1.323 13.006 -9.734 1.00 54.01 H new ATOM 0 HB2 GLN A 26 0.577 14.409 -9.031 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.708 13.204 -9.615 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.871 13.536 -11.930 1.00 12.34 H new ATOM 0 HG3 GLN A 26 -0.269 14.733 -11.350 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.621 15.883 -9.351 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.770 16.834 -10.298 1.00 4.44 H new ATOM 369 N HIS A 27 -1.051 11.403 -11.636 1.00 62.23 N ATOM 370 CA HIS A 27 -1.001 10.365 -12.669 1.00 32.31 C ATOM 371 C HIS A 27 -0.739 10.992 -14.041 1.00 32.43 C ATOM 372 O HIS A 27 -1.596 11.670 -14.604 1.00 70.43 O ATOM 373 CB HIS A 27 -2.296 9.516 -12.672 1.00 4.31 C ATOM 374 CG HIS A 27 -3.570 10.254 -13.024 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.699 9.614 -13.507 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.896 11.570 -12.956 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.649 10.506 -13.726 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.187 11.694 -13.399 1.00 72.25 N ATOM 0 H HIS A 27 -1.811 12.074 -11.749 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.175 9.692 -12.441 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.168 8.695 -13.378 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.418 9.071 -11.684 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.256 12.371 -12.616 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.637 10.296 -14.108 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.707 12.569 -13.465 1.00 72.25 H new ATOM 387 N SER A 28 0.457 10.770 -14.566 1.00 43.31 N ATOM 388 CA SER A 28 0.876 11.374 -15.825 1.00 70.43 C ATOM 389 C SER A 28 1.785 10.406 -16.579 1.00 3.04 C ATOM 390 O SER A 28 1.866 9.229 -16.227 1.00 45.11 O ATOM 391 CB SER A 28 1.600 12.704 -15.543 1.00 24.32 C ATOM 392 OG SER A 28 1.928 13.391 -16.743 1.00 33.21 O ATOM 0 H SER A 28 1.161 10.170 -14.136 1.00 43.31 H new ATOM 0 HA SER A 28 0.004 11.581 -16.445 1.00 70.43 H new ATOM 0 HB2 SER A 28 0.967 13.338 -14.923 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.510 12.509 -14.975 1.00 24.32 H new ATOM 0 HG SER A 28 2.384 14.230 -16.525 1.00 33.21 H new ATOM 398 N LEU A 29 2.451 10.894 -17.619 1.00 3.41 N ATOM 399 CA LEU A 29 3.400 10.085 -18.378 1.00 62.52 C ATOM 400 C LEU A 29 4.833 10.530 -18.080 1.00 23.32 C ATOM 401 O LEU A 29 5.059 11.654 -17.626 1.00 31.35 O ATOM 402 CB LEU A 29 3.082 10.146 -19.888 1.00 32.03 C ATOM 403 CG LEU A 29 2.852 11.550 -20.498 1.00 23.25 C ATOM 404 CD1 LEU A 29 4.163 12.325 -20.649 1.00 5.44 C ATOM 405 CD2 LEU A 29 2.133 11.436 -21.842 1.00 25.14 C ATOM 0 H LEU A 29 2.351 11.851 -17.958 1.00 3.41 H new ATOM 0 HA LEU A 29 3.305 9.044 -18.068 1.00 62.52 H new ATOM 0 HB2 LEU A 29 3.902 9.672 -20.427 1.00 32.03 H new ATOM 0 HB3 LEU A 29 2.191 9.546 -20.072 1.00 32.03 H new ATOM 0 HG LEU A 29 2.221 12.111 -19.809 1.00 23.25 H new ATOM 0 HD11 LEU A 29 3.959 13.305 -21.080 1.00 5.44 H new ATOM 0 HD12 LEU A 29 4.627 12.449 -19.671 1.00 5.44 H new ATOM 0 HD13 LEU A 29 4.838 11.774 -21.304 1.00 5.44 H new ATOM 0 HD21 LEU A 29 1.979 12.432 -22.258 1.00 25.14 H new ATOM 0 HD22 LEU A 29 2.738 10.845 -22.530 1.00 25.14 H new ATOM 0 HD23 LEU A 29 1.168 10.949 -21.698 1.00 25.14 H new ATOM 417 N TRP A 30 5.791 9.646 -18.331 1.00 23.42 N ATOM 418 CA TRP A 30 7.194 9.906 -18.009 1.00 41.14 C ATOM 419 C TRP A 30 8.018 10.058 -19.292 1.00 34.24 C ATOM 420 O TRP A 30 7.642 9.525 -20.338 1.00 3.43 O ATOM 421 CB TRP A 30 7.750 8.758 -17.145 1.00 13.11 C ATOM 422 CG TRP A 30 7.792 7.434 -17.855 1.00 12.31 C ATOM 423 CD1 TRP A 30 6.728 6.641 -18.195 1.00 71.00 C ATOM 424 CD2 TRP A 30 8.964 6.746 -18.304 1.00 3.12 C ATOM 425 NE1 TRP A 30 7.174 5.513 -18.839 1.00 33.35 N ATOM 426 CE2 TRP A 30 8.540 5.556 -18.917 1.00 25.44 C ATOM 427 CE3 TRP A 30 10.332 7.024 -18.252 1.00 53.21 C ATOM 428 CZ2 TRP A 30 9.430 4.644 -19.474 1.00 51.20 C ATOM 429 CZ3 TRP A 30 11.215 6.114 -18.805 1.00 55.34 C ATOM 430 CH2 TRP A 30 10.760 4.938 -19.413 1.00 73.31 C ATOM 0 H TRP A 30 5.623 8.736 -18.760 1.00 23.42 H new ATOM 0 HA TRP A 30 7.262 10.838 -17.447 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.757 9.017 -16.817 1.00 13.11 H new ATOM 0 HB3 TRP A 30 7.138 8.660 -16.248 1.00 13.11 H new ATOM 0 HD1 TRP A 30 5.693 6.869 -17.988 1.00 71.00 H new ATOM 0 HE1 TRP A 30 6.583 4.764 -19.201 1.00 33.35 H new ATOM 0 HE3 TRP A 30 10.693 7.931 -17.790 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 9.080 3.734 -19.939 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 12.276 6.315 -18.767 1.00 55.34 H new ATOM 0 HH2 TRP A 30 11.475 4.251 -19.841 1.00 73.31 H new ATOM 441 N PRO A 31 9.137 10.811 -19.241 1.00 52.54 N ATOM 442 CA PRO A 31 10.049 10.933 -20.384 1.00 35.33 C ATOM 443 C PRO A 31 10.699 9.586 -20.713 1.00 43.41 C ATOM 444 O PRO A 31 11.621 9.149 -20.027 1.00 35.31 O ATOM 445 CB PRO A 31 11.092 11.962 -19.913 1.00 30.22 C ATOM 446 CG PRO A 31 11.024 11.924 -18.422 1.00 33.12 C ATOM 447 CD PRO A 31 9.592 11.605 -18.082 1.00 24.30 C ATOM 0 HA PRO A 31 9.544 11.242 -21.299 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.089 11.705 -20.270 1.00 30.22 H new ATOM 0 HB3 PRO A 31 10.864 12.958 -20.294 1.00 30.22 H new ATOM 0 HG2 PRO A 31 11.699 11.168 -18.019 1.00 33.12 H new ATOM 0 HG3 PRO A 31 11.324 12.880 -17.993 1.00 33.12 H new ATOM 0 HD2 PRO A 31 9.515 11.041 -17.153 1.00 24.30 H new ATOM 0 HD3 PRO A 31 8.997 12.510 -17.956 1.00 24.30 H new ATOM 455 N ALA A 32 10.204 8.936 -21.766 1.00 64.13 N ATOM 456 CA ALA A 32 10.596 7.563 -22.111 1.00 5.22 C ATOM 457 C ALA A 32 12.092 7.412 -22.418 1.00 54.03 C ATOM 458 O ALA A 32 12.578 6.293 -22.602 1.00 51.42 O ATOM 459 CB ALA A 32 9.768 7.073 -23.292 1.00 31.45 C ATOM 0 H ALA A 32 9.521 9.343 -22.405 1.00 64.13 H new ATOM 0 HA ALA A 32 10.400 6.951 -21.230 1.00 5.22 H new ATOM 0 HB1 ALA A 32 10.062 6.054 -23.545 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.711 7.091 -23.027 1.00 31.45 H new ATOM 0 HB3 ALA A 32 9.938 7.723 -24.150 1.00 31.45 H new ATOM 465 N PHE A 33 12.821 8.521 -22.482 1.00 65.24 N ATOM 466 CA PHE A 33 14.256 8.480 -22.767 1.00 41.30 C ATOM 467 C PHE A 33 15.072 8.791 -21.512 1.00 64.43 C ATOM 468 O PHE A 33 16.289 8.975 -21.583 1.00 54.03 O ATOM 469 CB PHE A 33 14.603 9.474 -23.885 1.00 70.23 C ATOM 470 CG PHE A 33 13.872 9.209 -25.182 1.00 14.54 C ATOM 471 CD1 PHE A 33 14.285 8.191 -26.031 1.00 21.21 C ATOM 472 CD2 PHE A 33 12.773 9.976 -25.550 1.00 34.35 C ATOM 473 CE1 PHE A 33 13.619 7.944 -27.217 1.00 25.54 C ATOM 474 CE2 PHE A 33 12.105 9.731 -26.737 1.00 3.51 C ATOM 475 CZ PHE A 33 12.528 8.715 -27.570 1.00 72.43 C ATOM 0 H PHE A 33 12.445 9.459 -22.341 1.00 65.24 H new ATOM 0 HA PHE A 33 14.509 7.472 -23.097 1.00 41.30 H new ATOM 0 HB2 PHE A 33 14.370 10.484 -23.547 1.00 70.23 H new ATOM 0 HB3 PHE A 33 15.677 9.439 -24.070 1.00 70.23 H new ATOM 0 HD1 PHE A 33 15.137 7.585 -25.762 1.00 21.21 H new ATOM 0 HD2 PHE A 33 12.437 10.772 -24.902 1.00 34.35 H new ATOM 0 HE1 PHE A 33 13.951 7.149 -27.868 1.00 25.54 H new ATOM 0 HE2 PHE A 33 11.253 10.335 -27.012 1.00 3.51 H new ATOM 0 HZ PHE A 33 12.007 8.523 -28.496 1.00 72.43 H new ATOM 485 N ALA A 34 14.401 8.834 -20.366 1.00 11.31 N ATOM 486 CA ALA A 34 15.054 9.132 -19.090 1.00 4.15 C ATOM 487 C ALA A 34 14.788 8.019 -18.078 1.00 15.35 C ATOM 488 O ALA A 34 13.976 7.130 -18.324 1.00 1.33 O ATOM 489 CB ALA A 34 14.574 10.476 -18.546 1.00 42.14 C ATOM 0 H ALA A 34 13.398 8.665 -20.292 1.00 11.31 H new ATOM 0 HA ALA A 34 16.129 9.192 -19.259 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.069 10.682 -17.597 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.814 11.264 -19.260 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.495 10.442 -18.393 1.00 42.14 H new ATOM 495 N ASP A 35 15.489 8.060 -16.951 1.00 65.10 N ATOM 496 CA ASP A 35 15.283 7.089 -15.874 1.00 21.44 C ATOM 497 C ASP A 35 14.249 7.613 -14.887 1.00 35.34 C ATOM 498 O ASP A 35 14.241 8.802 -14.563 1.00 10.32 O ATOM 499 CB ASP A 35 16.596 6.795 -15.133 1.00 10.33 C ATOM 500 CG ASP A 35 17.603 6.039 -15.984 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.547 4.790 -16.016 1.00 62.15 O ATOM 502 OD2 ASP A 35 18.460 6.684 -16.623 1.00 74.13 O ATOM 0 H ASP A 35 16.208 8.756 -16.755 1.00 65.10 H new ATOM 0 HA ASP A 35 14.924 6.163 -16.323 1.00 21.44 H new ATOM 0 HB2 ASP A 35 17.039 7.735 -14.805 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.378 6.215 -14.236 1.00 10.33 H new ATOM 507 N VAL A 36 13.375 6.730 -14.418 1.00 51.02 N ATOM 508 CA VAL A 36 12.358 7.099 -13.439 1.00 14.20 C ATOM 509 C VAL A 36 12.987 7.274 -12.050 1.00 74.22 C ATOM 510 O VAL A 36 13.616 6.350 -11.528 1.00 4.35 O ATOM 511 CB VAL A 36 11.231 6.036 -13.363 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.178 6.423 -12.323 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.588 5.832 -14.735 1.00 3.12 C ATOM 0 H VAL A 36 13.350 5.750 -14.701 1.00 51.02 H new ATOM 0 HA VAL A 36 11.922 8.044 -13.763 1.00 14.20 H new ATOM 0 HB VAL A 36 11.679 5.093 -13.051 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.400 5.660 -12.291 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.647 6.504 -11.343 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.735 7.382 -12.593 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.800 5.083 -14.660 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.161 6.774 -15.080 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.344 5.494 -15.444 1.00 3.12 H new ATOM 523 N PRO A 37 12.862 8.475 -11.447 1.00 42.20 N ATOM 524 CA PRO A 37 13.334 8.723 -10.077 1.00 21.34 C ATOM 525 C PRO A 37 12.605 7.834 -9.064 1.00 1.14 C ATOM 526 O PRO A 37 11.384 7.654 -9.149 1.00 71.23 O ATOM 527 CB PRO A 37 13.014 10.211 -9.837 1.00 33.33 C ATOM 528 CG PRO A 37 12.836 10.795 -11.201 1.00 74.14 C ATOM 529 CD PRO A 37 12.279 9.686 -12.053 1.00 3.15 C ATOM 0 HA PRO A 37 14.393 8.494 -9.956 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.112 10.329 -9.237 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.822 10.706 -9.298 1.00 33.33 H new ATOM 0 HG2 PRO A 37 12.157 11.647 -11.176 1.00 74.14 H new ATOM 0 HG3 PRO A 37 13.785 11.155 -11.599 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.190 9.666 -12.027 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.571 9.795 -13.098 1.00 3.15 H new ATOM 537 N ALA A 38 13.355 7.284 -8.108 1.00 5.25 N ATOM 538 CA ALA A 38 12.786 6.395 -7.101 1.00 34.34 C ATOM 539 C ALA A 38 11.704 7.116 -6.298 1.00 32.33 C ATOM 540 O ALA A 38 11.891 8.260 -5.869 1.00 13.31 O ATOM 541 CB ALA A 38 13.877 5.854 -6.183 1.00 11.05 C ATOM 0 H ALA A 38 14.358 7.440 -8.012 1.00 5.25 H new ATOM 0 HA ALA A 38 12.323 5.549 -7.610 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.432 5.193 -5.439 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.606 5.298 -6.773 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.374 6.684 -5.680 1.00 11.05 H new ATOM 547 N GLY A 39 10.582 6.437 -6.092 1.00 34.21 N ATOM 548 CA GLY A 39 9.428 7.044 -5.447 1.00 13.01 C ATOM 549 C GLY A 39 8.265 7.152 -6.405 1.00 60.32 C ATOM 550 O GLY A 39 7.103 7.012 -6.012 1.00 53.32 O ATOM 0 H GLY A 39 10.448 5.463 -6.364 1.00 34.21 H new ATOM 0 HA2 GLY A 39 9.136 6.449 -4.581 1.00 13.01 H new ATOM 0 HA3 GLY A 39 9.693 8.035 -5.078 1.00 13.01 H new ATOM 554 N TRP A 40 8.578 7.406 -7.671 1.00 51.51 N ATOM 555 CA TRP A 40 7.576 7.397 -8.727 1.00 73.43 C ATOM 556 C TRP A 40 7.542 5.994 -9.336 1.00 13.52 C ATOM 557 O TRP A 40 8.585 5.345 -9.446 1.00 74.51 O ATOM 558 CB TRP A 40 7.903 8.440 -9.815 1.00 45.14 C ATOM 559 CG TRP A 40 8.459 9.751 -9.310 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.447 10.484 -9.903 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.084 10.482 -8.127 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.707 11.617 -9.173 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.890 11.638 -8.079 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.155 10.275 -7.106 1.00 32.41 C ATOM 565 CZ2 TRP A 40 8.787 12.581 -7.059 1.00 14.53 C ATOM 566 CZ3 TRP A 40 7.056 11.212 -6.093 1.00 71.15 C ATOM 567 CH2 TRP A 40 7.871 12.349 -6.075 1.00 62.31 C ATOM 0 H TRP A 40 9.522 7.621 -7.990 1.00 51.51 H new ATOM 0 HA TRP A 40 6.604 7.657 -8.308 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.621 8.003 -10.509 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.995 8.644 -10.383 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.953 10.211 -10.817 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.399 12.328 -9.410 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.524 9.398 -7.107 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.409 13.463 -7.048 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 6.336 11.063 -5.302 1.00 71.15 H new ATOM 0 HH2 TRP A 40 7.773 13.057 -5.266 1.00 62.31 H new ATOM 578 N ARG A 41 6.366 5.513 -9.725 1.00 24.31 N ATOM 579 CA ARG A 41 6.241 4.136 -10.203 1.00 20.05 C ATOM 580 C ARG A 41 5.271 4.037 -11.379 1.00 55.23 C ATOM 581 O ARG A 41 4.184 4.610 -11.352 1.00 13.03 O ATOM 582 CB ARG A 41 5.799 3.229 -9.046 1.00 53.34 C ATOM 583 CG ARG A 41 5.750 1.746 -9.399 1.00 52.42 C ATOM 584 CD ARG A 41 5.579 0.886 -8.154 1.00 12.34 C ATOM 585 NE ARG A 41 6.734 1.003 -7.254 1.00 63.22 N ATOM 586 CZ ARG A 41 6.682 1.491 -6.012 1.00 44.45 C ATOM 587 NH1 ARG A 41 5.537 1.943 -5.518 1.00 42.12 N ATOM 588 NH2 ARG A 41 7.783 1.538 -5.275 1.00 31.14 N ATOM 0 H ARG A 41 5.496 6.045 -9.720 1.00 24.31 H new ATOM 0 HA ARG A 41 7.214 3.804 -10.564 1.00 20.05 H new ATOM 0 HB2 ARG A 41 6.482 3.369 -8.208 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.811 3.544 -8.709 1.00 53.34 H new ATOM 0 HG2 ARG A 41 4.925 1.561 -10.087 1.00 52.42 H new ATOM 0 HG3 ARG A 41 6.667 1.463 -9.916 1.00 52.42 H new ATOM 0 HD2 ARG A 41 4.674 1.185 -7.626 1.00 12.34 H new ATOM 0 HD3 ARG A 41 5.448 -0.156 -8.446 1.00 12.34 H new ATOM 0 HE ARG A 41 7.640 0.689 -7.602 1.00 63.22 H new ATOM 0 HH11 ARG A 41 4.691 1.919 -6.087 1.00 42.12 H new ATOM 0 HH12 ARG A 41 5.502 2.315 -4.569 1.00 42.12 H new ATOM 0 HH21 ARG A 41 8.667 1.202 -5.657 1.00 31.14 H new ATOM 0 HH22 ARG A 41 7.746 1.910 -4.326 1.00 31.14 H new ATOM 602 N VAL A 42 5.686 3.316 -12.417 1.00 41.41 N ATOM 603 CA VAL A 42 4.877 3.138 -13.620 1.00 54.33 C ATOM 604 C VAL A 42 3.906 1.969 -13.439 1.00 41.04 C ATOM 605 O VAL A 42 4.328 0.838 -13.178 1.00 60.22 O ATOM 606 CB VAL A 42 5.774 2.881 -14.859 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.938 2.796 -16.130 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.846 3.963 -14.989 1.00 13.44 C ATOM 0 H VAL A 42 6.588 2.841 -12.449 1.00 41.41 H new ATOM 0 HA VAL A 42 4.312 4.056 -13.783 1.00 54.33 H new ATOM 0 HB VAL A 42 6.273 1.922 -14.718 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.591 2.615 -16.984 1.00 41.04 H new ATOM 0 HG12 VAL A 42 4.223 1.978 -16.041 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.401 3.733 -16.276 1.00 41.04 H new ATOM 0 HG21 VAL A 42 7.462 3.761 -15.865 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.369 4.937 -15.098 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.472 3.964 -14.097 1.00 13.44 H new ATOM 618 N VAL A 43 2.609 2.245 -13.559 1.00 12.04 N ATOM 619 CA VAL A 43 1.585 1.208 -13.396 1.00 4.12 C ATOM 620 C VAL A 43 1.442 0.380 -14.670 1.00 0.32 C ATOM 621 O VAL A 43 1.236 -0.833 -14.614 1.00 14.03 O ATOM 622 CB VAL A 43 0.205 1.805 -13.002 1.00 51.33 C ATOM 623 CG1 VAL A 43 0.295 2.531 -11.659 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.325 2.742 -14.090 1.00 73.33 C ATOM 0 H VAL A 43 2.240 3.173 -13.768 1.00 12.04 H new ATOM 0 HA VAL A 43 1.918 0.563 -12.582 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.500 0.980 -12.901 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -0.681 2.942 -11.401 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.609 1.829 -10.886 1.00 51.05 H new ATOM 0 HG13 VAL A 43 1.022 3.340 -11.731 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.291 3.144 -13.785 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.378 3.562 -14.238 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.440 2.189 -15.022 1.00 73.33 H new ATOM 634 N HIS A 44 1.561 1.040 -15.819 1.00 64.55 N ATOM 635 CA HIS A 44 1.506 0.362 -17.115 1.00 44.42 C ATOM 636 C HIS A 44 2.629 0.880 -17.999 1.00 73.35 C ATOM 637 O HIS A 44 2.793 2.101 -18.139 1.00 2.12 O ATOM 638 CB HIS A 44 0.151 0.586 -17.808 1.00 33.41 C ATOM 639 CG HIS A 44 -0.086 -0.303 -19.003 1.00 64.22 C ATOM 640 ND1 HIS A 44 -1.283 -0.935 -19.246 1.00 63.31 N ATOM 641 CD2 HIS A 44 0.724 -0.651 -20.033 1.00 24.33 C ATOM 642 CE1 HIS A 44 -1.198 -1.628 -20.363 1.00 61.35 C ATOM 643 NE2 HIS A 44 0.009 -1.474 -20.860 1.00 12.24 N ATOM 0 H HIS A 44 1.697 2.049 -15.881 1.00 64.55 H new ATOM 0 HA HIS A 44 1.624 -0.709 -16.950 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.647 0.422 -17.083 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.085 1.627 -18.125 1.00 33.41 H new ATOM 0 HD2 HIS A 44 1.747 -0.336 -20.175 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -1.988 -2.223 -20.798 1.00 61.35 H new ATOM 0 HE2 HIS A 44 0.356 -1.898 -21.720 1.00 12.24 H new ATOM 652 N GLY A 45 3.386 -0.057 -18.581 1.00 42.11 N ATOM 653 CA GLY A 45 4.539 0.275 -19.399 1.00 12.53 C ATOM 654 C GLY A 45 4.175 0.863 -20.749 1.00 61.03 C ATOM 655 O GLY A 45 3.021 0.791 -21.181 1.00 13.13 O ATOM 0 H GLY A 45 3.211 -1.058 -18.494 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.165 0.986 -18.859 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.136 -0.624 -19.552 1.00 12.53 H new ATOM 659 N GLU A 46 5.183 1.419 -21.412 1.00 70.20 N ATOM 660 CA GLU A 46 5.017 2.192 -22.647 1.00 12.32 C ATOM 661 C GLU A 46 4.186 1.446 -23.699 1.00 41.42 C ATOM 662 O GLU A 46 4.465 0.289 -24.025 1.00 12.04 O ATOM 663 CB GLU A 46 6.394 2.599 -23.210 1.00 10.22 C ATOM 664 CG GLU A 46 7.207 3.473 -22.269 1.00 43.31 C ATOM 665 CD GLU A 46 7.607 2.728 -21.011 1.00 74.34 C ATOM 666 OE1 GLU A 46 8.576 1.942 -21.064 1.00 5.12 O ATOM 667 OE2 GLU A 46 6.940 2.902 -19.967 1.00 62.12 O ATOM 0 H GLU A 46 6.153 1.347 -21.106 1.00 70.20 H new ATOM 0 HA GLU A 46 4.458 3.094 -22.396 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.964 1.698 -23.438 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.249 3.131 -24.150 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.102 3.825 -22.782 1.00 43.31 H new ATOM 0 HG3 GLU A 46 6.626 4.355 -22.000 1.00 43.31 H new ATOM 674 N ALA A 47 3.165 2.134 -24.220 1.00 23.10 N ATOM 675 CA ALA A 47 2.225 1.558 -25.181 1.00 63.51 C ATOM 676 C ALA A 47 2.005 2.510 -26.362 1.00 73.41 C ATOM 677 O ALA A 47 2.609 3.585 -26.421 1.00 62.32 O ATOM 678 CB ALA A 47 0.899 1.240 -24.492 1.00 61.02 C ATOM 0 H ALA A 47 2.969 3.107 -23.986 1.00 23.10 H new ATOM 0 HA ALA A 47 2.648 0.631 -25.569 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.206 0.812 -25.216 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.070 0.526 -23.687 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.474 2.156 -24.081 1.00 61.02 H new ATOM 684 N ASP A 48 1.136 2.111 -27.292 1.00 43.44 N ATOM 685 CA ASP A 48 0.908 2.862 -28.532 1.00 51.31 C ATOM 686 C ASP A 48 -0.010 4.067 -28.330 1.00 41.22 C ATOM 687 O ASP A 48 -0.735 4.177 -27.325 1.00 41.42 O ATOM 688 CB ASP A 48 0.281 1.956 -29.604 1.00 34.15 C ATOM 689 CG ASP A 48 1.216 0.863 -30.091 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.293 -0.192 -29.432 1.00 61.52 O ATOM 691 OD2 ASP A 48 1.864 1.047 -31.143 1.00 44.10 O ATOM 0 H ASP A 48 0.573 1.264 -27.210 1.00 43.44 H new ATOM 0 HA ASP A 48 1.886 3.220 -28.853 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.622 1.498 -29.200 1.00 34.15 H new ATOM 0 HB3 ASP A 48 -0.024 2.568 -30.453 1.00 34.15 H new ATOM 696 N ARG A 49 0.007 4.955 -29.325 1.00 53.53 N ATOM 697 CA ARG A 49 -0.908 6.089 -29.381 1.00 35.31 C ATOM 698 C ARG A 49 -2.348 5.600 -29.228 1.00 63.41 C ATOM 699 O ARG A 49 -3.160 6.235 -28.563 1.00 64.05 O ATOM 700 CB ARG A 49 -0.742 6.832 -30.715 1.00 64.50 C ATOM 701 CG ARG A 49 -1.619 8.071 -30.850 1.00 25.32 C ATOM 702 CD ARG A 49 -1.535 8.675 -32.247 1.00 61.13 C ATOM 703 NE ARG A 49 -0.160 9.004 -32.624 1.00 44.12 N ATOM 704 CZ ARG A 49 0.242 9.232 -33.875 1.00 64.24 C ATOM 705 NH1 ARG A 49 -0.635 9.220 -34.876 1.00 24.55 N ATOM 706 NH2 ARG A 49 1.520 9.490 -34.119 1.00 74.33 N ATOM 0 H ARG A 49 0.655 4.906 -30.111 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.677 6.775 -28.566 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.302 7.125 -30.828 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.971 6.147 -31.531 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.654 7.810 -30.629 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -1.314 8.814 -30.114 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -1.950 7.973 -32.970 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -2.147 9.576 -32.289 1.00 61.13 H new ATOM 0 HE ARG A 49 0.537 9.063 -31.881 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -1.621 9.036 -34.688 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -0.322 9.395 -35.831 1.00 24.55 H new ATOM 0 HH21 ARG A 49 2.191 9.513 -33.351 1.00 74.33 H new ATOM 0 HH22 ARG A 49 1.832 9.665 -35.074 1.00 74.33 H new ATOM 720 N ALA A 50 -2.637 4.450 -29.837 1.00 72.03 N ATOM 721 CA ALA A 50 -3.949 3.816 -29.715 1.00 51.03 C ATOM 722 C ALA A 50 -4.263 3.531 -28.248 1.00 12.03 C ATOM 723 O ALA A 50 -5.336 3.863 -27.759 1.00 12.24 O ATOM 724 CB ALA A 50 -3.992 2.531 -30.536 1.00 12.12 C ATOM 0 H ALA A 50 -1.977 3.937 -30.422 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.707 4.496 -30.102 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.974 2.069 -30.437 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.804 2.763 -31.584 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.228 1.842 -30.174 1.00 12.12 H new ATOM 730 N ALA A 51 -3.294 2.945 -27.553 1.00 52.32 N ATOM 731 CA ALA A 51 -3.415 2.631 -26.127 1.00 4.44 C ATOM 732 C ALA A 51 -3.656 3.904 -25.301 1.00 42.22 C ATOM 733 O ALA A 51 -4.283 3.876 -24.211 1.00 11.11 O ATOM 734 CB ALA A 51 -2.157 1.917 -25.670 1.00 13.05 C ATOM 0 H ALA A 51 -2.399 2.672 -27.960 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.275 1.979 -25.974 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -2.238 1.679 -24.609 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -2.034 0.996 -26.240 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.293 2.562 -25.832 1.00 13.05 H new ATOM 740 N CYS A 52 -3.090 5.010 -25.799 1.00 32.44 N ATOM 741 CA CYS A 52 -3.342 6.341 -25.238 1.00 51.42 C ATOM 742 C CYS A 52 -4.765 6.807 -25.559 1.00 23.32 C ATOM 743 O CYS A 52 -5.446 7.390 -24.712 1.00 3.22 O ATOM 744 CB CYS A 52 -2.315 7.351 -25.772 1.00 61.32 C ATOM 745 SG CYS A 52 -2.544 9.040 -25.164 1.00 33.32 S ATOM 0 H CYS A 52 -2.451 5.008 -26.594 1.00 32.44 H new ATOM 0 HA CYS A 52 -3.240 6.279 -24.155 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.315 7.012 -25.501 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.364 7.360 -26.861 1.00 61.32 H new ATOM 0 HG CYS A 52 -1.628 9.811 -25.670 1.00 33.32 H new ATOM 751 N LEU A 53 -5.210 6.542 -26.785 1.00 43.35 N ATOM 752 CA LEU A 53 -6.567 6.896 -27.209 1.00 74.32 C ATOM 753 C LEU A 53 -7.582 6.049 -26.451 1.00 2.01 C ATOM 754 O LEU A 53 -8.733 6.450 -26.254 1.00 41.12 O ATOM 755 CB LEU A 53 -6.738 6.701 -28.723 1.00 44.01 C ATOM 756 CG LEU A 53 -5.865 7.609 -29.606 1.00 62.22 C ATOM 757 CD1 LEU A 53 -6.083 7.297 -31.086 1.00 70.12 C ATOM 758 CD2 LEU A 53 -6.148 9.081 -29.312 1.00 15.11 C ATOM 0 H LEU A 53 -4.652 6.083 -27.505 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.736 7.949 -26.983 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.515 5.662 -28.966 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -7.784 6.871 -28.979 1.00 44.01 H new ATOM 0 HG LEU A 53 -4.819 7.411 -29.370 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -5.456 7.951 -31.692 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -5.819 6.258 -31.281 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -7.130 7.460 -31.342 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -5.520 9.706 -29.947 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -7.197 9.297 -29.514 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -5.929 9.292 -28.265 1.00 15.11 H new ATOM 770 N GLU A 54 -7.146 4.871 -26.038 1.00 54.41 N ATOM 771 CA GLU A 54 -7.961 4.000 -25.216 1.00 14.33 C ATOM 772 C GLU A 54 -7.970 4.498 -23.768 1.00 52.22 C ATOM 773 O GLU A 54 -8.999 4.431 -23.110 1.00 22.30 O ATOM 774 CB GLU A 54 -7.470 2.552 -25.319 1.00 0.25 C ATOM 775 CG GLU A 54 -7.609 1.967 -26.722 1.00 41.53 C ATOM 776 CD GLU A 54 -7.104 0.536 -26.837 1.00 73.12 C ATOM 777 OE1 GLU A 54 -7.857 -0.394 -26.478 1.00 65.32 O ATOM 778 OE2 GLU A 54 -5.959 0.333 -27.302 1.00 55.44 O ATOM 0 H GLU A 54 -6.224 4.496 -26.262 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.988 4.022 -25.580 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.424 2.508 -25.016 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -8.031 1.934 -24.618 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.658 1.998 -27.018 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -7.061 2.595 -27.425 1.00 41.53 H new ATOM 785 N TYR A 55 -6.829 5.012 -23.279 1.00 63.34 N ATOM 786 CA TYR A 55 -6.785 5.676 -21.957 1.00 53.30 C ATOM 787 C TYR A 55 -7.942 6.668 -21.777 1.00 12.43 C ATOM 788 O TYR A 55 -8.721 6.551 -20.832 1.00 25.40 O ATOM 789 CB TYR A 55 -5.433 6.406 -21.736 1.00 54.33 C ATOM 790 CG TYR A 55 -5.547 7.816 -21.159 1.00 33.53 C ATOM 791 CD1 TYR A 55 -5.799 8.024 -19.802 1.00 42.04 C ATOM 792 CD2 TYR A 55 -5.414 8.939 -21.975 1.00 54.33 C ATOM 793 CE1 TYR A 55 -5.918 9.298 -19.284 1.00 5.14 C ATOM 794 CE2 TYR A 55 -5.530 10.216 -21.459 1.00 14.43 C ATOM 795 CZ TYR A 55 -5.783 10.388 -20.116 1.00 71.24 C ATOM 796 OH TYR A 55 -5.912 11.659 -19.603 1.00 1.32 O ATOM 0 H TYR A 55 -5.934 4.984 -23.768 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.888 4.889 -21.210 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.818 5.805 -21.067 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.907 6.461 -22.689 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.903 7.173 -19.145 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -5.217 8.809 -23.029 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -6.116 9.440 -18.232 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -5.423 11.074 -22.105 1.00 14.43 H new ATOM 0 HH TYR A 55 -5.788 12.315 -20.320 1.00 1.32 H new ATOM 806 N ILE A 56 -8.037 7.654 -22.672 1.00 72.14 N ATOM 807 CA ILE A 56 -9.059 8.699 -22.555 1.00 54.34 C ATOM 808 C ILE A 56 -10.456 8.090 -22.609 1.00 35.30 C ATOM 809 O ILE A 56 -11.362 8.504 -21.884 1.00 14.25 O ATOM 810 CB ILE A 56 -8.911 9.797 -23.649 1.00 50.34 C ATOM 811 CG1 ILE A 56 -10.144 10.721 -23.657 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.697 9.178 -25.028 1.00 54.41 C ATOM 813 CD1 ILE A 56 -10.044 11.879 -24.626 1.00 32.34 C ATOM 0 H ILE A 56 -7.423 7.752 -23.481 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.912 9.180 -21.588 1.00 54.34 H new ATOM 0 HB ILE A 56 -8.030 10.393 -23.409 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -11.026 10.130 -23.904 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -10.296 11.115 -22.652 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.597 9.970 -25.771 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.790 8.573 -25.019 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.550 8.549 -25.281 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -10.952 12.480 -24.570 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -9.183 12.496 -24.368 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.925 11.496 -25.640 1.00 32.34 H new ATOM 825 N GLU A 57 -10.600 7.082 -23.454 1.00 31.32 N ATOM 826 CA GLU A 57 -11.858 6.374 -23.627 1.00 13.01 C ATOM 827 C GLU A 57 -12.249 5.648 -22.336 1.00 51.21 C ATOM 828 O GLU A 57 -13.402 5.695 -21.907 1.00 71.31 O ATOM 829 CB GLU A 57 -11.704 5.391 -24.790 1.00 52.35 C ATOM 830 CG GLU A 57 -12.957 4.598 -25.130 1.00 14.33 C ATOM 831 CD GLU A 57 -12.745 3.696 -26.333 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.935 4.169 -27.474 1.00 43.21 O ATOM 833 OE2 GLU A 57 -12.380 2.517 -26.149 1.00 53.13 O ATOM 0 H GLU A 57 -9.844 6.730 -24.042 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.656 7.081 -23.854 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.391 5.945 -25.675 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.903 4.692 -24.552 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.250 3.995 -24.271 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.779 5.285 -25.331 1.00 14.33 H new ATOM 840 N GLU A 58 -11.269 5.002 -21.715 1.00 12.22 N ATOM 841 CA GLU A 58 -11.467 4.299 -20.449 1.00 60.15 C ATOM 842 C GLU A 58 -11.603 5.302 -19.308 1.00 33.10 C ATOM 843 O GLU A 58 -12.263 5.037 -18.300 1.00 31.32 O ATOM 844 CB GLU A 58 -10.282 3.357 -20.182 1.00 74.11 C ATOM 845 CG GLU A 58 -10.127 2.248 -21.218 1.00 63.14 C ATOM 846 CD GLU A 58 -9.009 1.273 -20.874 1.00 0.13 C ATOM 847 OE1 GLU A 58 -7.831 1.698 -20.855 1.00 52.44 O ATOM 848 OE2 GLU A 58 -9.310 0.085 -20.621 1.00 74.42 O ATOM 0 H GLU A 58 -10.315 4.950 -22.073 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.382 3.710 -20.511 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.364 3.944 -20.152 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -10.404 2.906 -19.197 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -11.066 1.702 -21.302 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -9.928 2.693 -22.193 1.00 63.14 H new ATOM 855 N HIS A 59 -10.976 6.461 -19.495 1.00 11.51 N ATOM 856 CA HIS A 59 -10.938 7.515 -18.487 1.00 45.14 C ATOM 857 C HIS A 59 -10.316 6.983 -17.191 1.00 52.43 C ATOM 858 O HIS A 59 -10.939 7.002 -16.127 1.00 13.30 O ATOM 859 CB HIS A 59 -12.347 8.092 -18.241 1.00 40.10 C ATOM 860 CG HIS A 59 -12.379 9.210 -17.240 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.993 9.103 -16.009 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.869 10.464 -17.291 1.00 71.52 C ATOM 863 CE1 HIS A 59 -12.858 10.238 -15.352 1.00 40.20 C ATOM 864 NE2 HIS A 59 -12.181 11.076 -16.107 1.00 25.42 N ATOM 0 H HIS A 59 -10.478 6.695 -20.354 1.00 11.51 H new ATOM 0 HA HIS A 59 -10.313 8.329 -18.855 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.752 8.452 -19.187 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -13.002 7.291 -17.898 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.319 10.899 -18.112 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -13.238 10.445 -14.363 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -11.929 12.030 -15.851 1.00 25.42 H new