USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 392 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 111 LYS NZ :NH3+ 172:sc= 0.928 (180deg=-0.24) USER MOD Set 1.2: B 115 GLN : amide:sc= -0.502! C(o=0.43!,f=-5.3!) USER MOD Set 2.1: B 106 GLN : amide:sc= -0.662 X(o=-0.43,f=-0.37) USER MOD Set 2.2: B 110 TYR OH : rot -106:sc= 0.229 USER MOD Set 3.1: A 20 ASN : amide:sc= -3.93! C(o=-5.4!,f=-3.6!) USER MOD Set 3.2: A 24 GLN : amide:sc= -1.45 K(o=-5.4,f=-3.6) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.52! C(o=-1.5!,f=-5.1!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -177:sc= 1.15 (180deg=1.02) USER MOD Single : B 107 ASN : amide:sc= -0.973 K(o=-0.97,f=-2!) USER MOD Single : B 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.208 6.292 5.133 1.00 0.00 N ATOM 247 CA LEU A 16 14.465 6.298 3.882 1.00 0.00 C ATOM 248 C LEU A 16 13.348 5.264 3.906 1.00 0.00 C ATOM 249 O LEU A 16 12.220 5.538 3.481 1.00 0.00 O ATOM 250 CB LEU A 16 15.397 6.030 2.705 1.00 0.00 C ATOM 251 CG LEU A 16 14.800 6.321 1.332 1.00 0.00 C ATOM 252 CD1 LEU A 16 14.217 7.726 1.300 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.864 6.145 0.267 1.00 0.00 C ATOM 0 HA LEU A 16 14.019 7.285 3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 16 16.297 6.633 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.706 4.985 2.736 1.00 0.00 H new ATOM 0 HG LEU A 16 13.991 5.619 1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.794 7.922 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.435 7.813 2.055 1.00 0.00 H new ATOM 0 HD13 LEU A 16 15.004 8.451 1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.435 6.353 -0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.687 6.834 0.457 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.236 5.121 0.290 1.00 0.00 H new ATOM 265 N VAL A 17 13.660 4.070 4.394 1.00 0.00 N ATOM 266 CA VAL A 17 12.649 3.034 4.536 1.00 0.00 C ATOM 267 C VAL A 17 11.592 3.509 5.513 1.00 0.00 C ATOM 268 O VAL A 17 10.403 3.330 5.291 1.00 0.00 O ATOM 269 CB VAL A 17 13.240 1.676 4.995 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.561 1.439 4.311 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.396 1.588 6.507 1.00 0.00 C ATOM 0 H VAL A 17 14.596 3.798 4.695 1.00 0.00 H new ATOM 0 HA VAL A 17 12.208 2.860 3.555 1.00 0.00 H new ATOM 0 HB VAL A 17 12.534 0.896 4.708 1.00 0.00 H new ATOM 0 HG11 VAL A 17 14.973 0.484 4.636 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.414 1.422 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.254 2.240 4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 17 13.814 0.617 6.774 1.00 0.00 H new ATOM 0 HG22 VAL A 17 14.065 2.377 6.850 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.422 1.706 6.981 1.00 0.00 H new ATOM 281 N THR A 18 12.050 4.181 6.557 1.00 0.00 N ATOM 282 CA THR A 18 11.190 4.745 7.554 1.00 0.00 C ATOM 283 C THR A 18 10.169 5.675 6.912 1.00 0.00 C ATOM 284 O THR A 18 8.971 5.544 7.149 1.00 0.00 O ATOM 285 CB THR A 18 12.053 5.490 8.586 1.00 0.00 C ATOM 286 OG1 THR A 18 12.556 4.574 9.570 1.00 0.00 O ATOM 287 CG2 THR A 18 11.289 6.609 9.242 1.00 0.00 C ATOM 0 H THR A 18 13.042 4.345 6.727 1.00 0.00 H new ATOM 0 HA THR A 18 10.636 3.953 8.058 1.00 0.00 H new ATOM 0 HB THR A 18 12.896 5.935 8.058 1.00 0.00 H new ATOM 0 HG1 THR A 18 13.105 5.061 10.220 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.931 7.113 9.965 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.966 7.323 8.484 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.416 6.203 9.753 1.00 0.00 H new ATOM 295 N GLU A 19 10.653 6.570 6.056 1.00 0.00 N ATOM 296 CA GLU A 19 9.801 7.542 5.392 1.00 0.00 C ATOM 297 C GLU A 19 8.656 6.869 4.651 1.00 0.00 C ATOM 298 O GLU A 19 7.499 7.271 4.790 1.00 0.00 O ATOM 299 CB GLU A 19 10.618 8.398 4.422 1.00 0.00 C ATOM 300 CG GLU A 19 11.650 9.267 5.120 1.00 0.00 C ATOM 301 CD GLU A 19 12.302 10.267 4.189 1.00 0.00 C ATOM 302 OE1 GLU A 19 11.723 11.357 3.987 1.00 0.00 O ATOM 303 OE2 GLU A 19 13.397 9.978 3.666 1.00 0.00 O ATOM 0 H GLU A 19 11.640 6.639 5.807 1.00 0.00 H new ATOM 0 HA GLU A 19 9.374 8.183 6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.123 7.747 3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.942 9.034 3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.173 9.801 5.942 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.419 8.630 5.557 1.00 0.00 H new ATOM 310 N ASN A 20 8.967 5.831 3.887 1.00 0.00 N ATOM 311 CA ASN A 20 7.956 5.208 3.048 1.00 0.00 C ATOM 312 C ASN A 20 7.047 4.279 3.856 1.00 0.00 C ATOM 313 O ASN A 20 5.889 4.092 3.496 1.00 0.00 O ATOM 314 CB ASN A 20 8.579 4.475 1.848 1.00 0.00 C ATOM 315 CG ASN A 20 9.059 3.076 2.165 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.296 2.117 2.093 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.332 2.943 2.485 1.00 0.00 N ATOM 0 H ASN A 20 9.894 5.409 3.831 1.00 0.00 H new ATOM 0 HA ASN A 20 7.335 6.011 2.650 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.844 4.423 1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.419 5.060 1.473 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.714 2.018 2.683 1.00 0.00 H new ATOM 0 HD22 ASN A 20 10.934 3.765 2.534 1.00 0.00 H new ATOM 324 N GLU A 21 7.553 3.705 4.950 1.00 0.00 N ATOM 325 CA GLU A 21 6.726 2.882 5.826 1.00 0.00 C ATOM 326 C GLU A 21 5.589 3.684 6.442 1.00 0.00 C ATOM 327 O GLU A 21 4.473 3.180 6.590 1.00 0.00 O ATOM 328 CB GLU A 21 7.580 2.286 6.928 1.00 0.00 C ATOM 329 CG GLU A 21 8.649 1.373 6.391 1.00 0.00 C ATOM 330 CD GLU A 21 8.115 0.018 5.984 1.00 0.00 C ATOM 331 OE1 GLU A 21 7.514 -0.674 6.836 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.300 -0.369 4.815 1.00 0.00 O ATOM 0 H GLU A 21 8.525 3.796 5.246 1.00 0.00 H new ATOM 0 HA GLU A 21 6.290 2.087 5.221 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.045 3.090 7.499 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.944 1.731 7.618 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.124 1.844 5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.421 1.241 7.149 1.00 0.00 H new ATOM 339 N GLN A 22 5.880 4.928 6.796 1.00 0.00 N ATOM 340 CA GLN A 22 4.900 5.790 7.448 1.00 0.00 C ATOM 341 C GLN A 22 3.672 5.979 6.573 1.00 0.00 C ATOM 342 O GLN A 22 2.564 5.569 6.921 1.00 0.00 O ATOM 343 CB GLN A 22 5.485 7.172 7.742 1.00 0.00 C ATOM 344 CG GLN A 22 6.877 7.146 8.356 1.00 0.00 C ATOM 345 CD GLN A 22 7.455 8.533 8.544 1.00 0.00 C ATOM 346 OE1 GLN A 22 8.114 9.074 7.655 1.00 0.00 O ATOM 347 NE2 GLN A 22 7.212 9.119 9.703 1.00 0.00 N ATOM 0 H GLN A 22 6.789 5.365 6.643 1.00 0.00 H new ATOM 0 HA GLN A 22 4.623 5.299 8.381 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.521 7.743 6.814 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.813 7.702 8.417 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.836 6.640 9.320 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.541 6.563 7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.661 8.636 10.413 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.575 10.054 9.888 1.00 0.00 H new ATOM 356 N LEU A 23 3.884 6.593 5.423 1.00 0.00 N ATOM 357 CA LEU A 23 2.780 7.055 4.603 1.00 0.00 C ATOM 358 C LEU A 23 2.155 5.935 3.774 1.00 0.00 C ATOM 359 O LEU A 23 1.020 6.070 3.324 1.00 0.00 O ATOM 360 CB LEU A 23 3.202 8.257 3.740 1.00 0.00 C ATOM 361 CG LEU A 23 4.019 7.975 2.479 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.494 9.279 1.872 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.202 7.073 2.755 1.00 0.00 C ATOM 0 H LEU A 23 4.809 6.783 5.037 1.00 0.00 H new ATOM 0 HA LEU A 23 1.995 7.395 5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.299 8.789 3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.779 8.935 4.369 1.00 0.00 H new ATOM 0 HG LEU A 23 3.369 7.454 1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.076 9.072 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.633 9.895 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.116 9.810 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.752 6.901 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.858 7.547 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.849 6.120 3.150 1.00 0.00 H new ATOM 375 N GLN A 24 2.867 4.822 3.585 1.00 0.00 N ATOM 376 CA GLN A 24 2.270 3.676 2.900 1.00 0.00 C ATOM 377 C GLN A 24 1.136 3.103 3.745 1.00 0.00 C ATOM 378 O GLN A 24 0.161 2.566 3.218 1.00 0.00 O ATOM 379 CB GLN A 24 3.293 2.579 2.587 1.00 0.00 C ATOM 380 CG GLN A 24 3.837 1.863 3.810 1.00 0.00 C ATOM 381 CD GLN A 24 4.681 0.656 3.452 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.180 -0.463 3.370 1.00 0.00 O ATOM 383 NE2 GLN A 24 5.963 0.875 3.227 1.00 0.00 N ATOM 0 H GLN A 24 3.832 4.691 3.888 1.00 0.00 H new ATOM 0 HA GLN A 24 1.882 4.035 1.947 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.830 1.845 1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.125 3.021 2.039 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.436 2.559 4.397 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.006 1.547 4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.341 1.819 3.305 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.576 0.100 2.975 1.00 0.00 H new ATOM 392 N ARG A 25 1.265 3.247 5.061 1.00 0.00 N ATOM 393 CA ARG A 25 0.233 2.842 5.984 1.00 0.00 C ATOM 394 C ARG A 25 -0.955 3.785 5.851 1.00 0.00 C ATOM 395 O ARG A 25 -2.103 3.358 5.798 1.00 0.00 O ATOM 396 CB ARG A 25 0.784 2.891 7.408 1.00 0.00 C ATOM 397 CG ARG A 25 -0.282 3.195 8.433 1.00 0.00 C ATOM 398 CD ARG A 25 0.299 3.820 9.691 1.00 0.00 C ATOM 399 NE ARG A 25 -0.731 4.049 10.706 1.00 0.00 N ATOM 400 CZ ARG A 25 -0.849 5.173 11.414 1.00 0.00 C ATOM 401 NH1 ARG A 25 0.017 6.163 11.248 1.00 0.00 N ATOM 402 NH2 ARG A 25 -1.834 5.307 12.291 1.00 0.00 N ATOM 0 H ARG A 25 2.090 3.648 5.507 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.090 1.825 5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.250 1.935 7.646 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.565 3.649 7.466 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.019 3.871 8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.807 2.276 8.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.072 3.168 10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.779 4.766 9.439 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.401 3.301 10.883 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.778 6.067 10.576 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.078 7.020 11.792 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.504 4.549 12.425 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.922 6.168 12.831 1.00 0.00 H new ATOM 416 N LEU A 26 -0.643 5.072 5.793 1.00 0.00 N ATOM 417 CA LEU A 26 -1.646 6.122 5.657 1.00 0.00 C ATOM 418 C LEU A 26 -2.444 5.924 4.376 1.00 0.00 C ATOM 419 O LEU A 26 -3.656 6.124 4.347 1.00 0.00 O ATOM 420 CB LEU A 26 -0.939 7.476 5.680 1.00 0.00 C ATOM 421 CG LEU A 26 -0.110 7.697 6.953 1.00 0.00 C ATOM 422 CD1 LEU A 26 0.744 8.950 6.862 1.00 0.00 C ATOM 423 CD2 LEU A 26 -1.022 7.761 8.170 1.00 0.00 C ATOM 0 H LEU A 26 0.315 5.420 5.839 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.353 6.081 6.485 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.287 7.554 4.810 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.682 8.269 5.594 1.00 0.00 H new ATOM 0 HG LEU A 26 0.567 6.849 7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.314 9.069 7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.430 8.863 6.019 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.101 9.819 6.718 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.422 7.918 9.066 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.725 8.586 8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.573 6.825 8.261 1.00 0.00 H new ATOM 435 N ILE A 27 -1.746 5.517 3.329 1.00 0.00 N ATOM 436 CA ILE A 27 -2.380 5.078 2.096 1.00 0.00 C ATOM 437 C ILE A 27 -3.323 3.923 2.375 1.00 0.00 C ATOM 438 O ILE A 27 -4.508 3.979 2.057 1.00 0.00 O ATOM 439 CB ILE A 27 -1.320 4.606 1.088 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.463 5.776 0.641 1.00 0.00 C ATOM 441 CG2 ILE A 27 -1.959 3.917 -0.108 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.693 5.351 -0.219 1.00 0.00 C ATOM 0 H ILE A 27 -0.727 5.481 3.309 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.934 5.921 1.683 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.682 3.875 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.081 6.484 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.085 6.300 1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.181 3.596 -0.801 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.524 3.049 0.231 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.630 4.612 -0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.272 6.228 -0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.329 4.665 0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.318 4.851 -1.112 1.00 0.00 H new ATOM 454 N THR A 28 -2.774 2.894 3.000 1.00 0.00 N ATOM 455 CA THR A 28 -3.492 1.671 3.286 1.00 0.00 C ATOM 456 C THR A 28 -4.776 1.927 4.092 1.00 0.00 C ATOM 457 O THR A 28 -5.780 1.245 3.885 1.00 0.00 O ATOM 458 CB THR A 28 -2.542 0.682 4.002 1.00 0.00 C ATOM 459 OG1 THR A 28 -2.237 -0.417 3.133 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.108 0.178 5.318 1.00 0.00 C ATOM 0 H THR A 28 -1.807 2.888 3.325 1.00 0.00 H new ATOM 0 HA THR A 28 -3.820 1.227 2.346 1.00 0.00 H new ATOM 0 HB THR A 28 -1.627 1.224 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.634 -1.039 3.591 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.401 -0.512 5.778 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.279 1.021 5.987 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.051 -0.337 5.135 1.00 0.00 H new ATOM 468 N GLN A 29 -4.748 2.922 4.981 1.00 0.00 N ATOM 469 CA GLN A 29 -5.936 3.301 5.750 1.00 0.00 C ATOM 470 C GLN A 29 -7.070 3.672 4.816 1.00 0.00 C ATOM 471 O GLN A 29 -8.191 3.174 4.921 1.00 0.00 O ATOM 472 CB GLN A 29 -5.655 4.514 6.633 1.00 0.00 C ATOM 473 CG GLN A 29 -4.445 4.367 7.519 1.00 0.00 C ATOM 474 CD GLN A 29 -4.359 5.468 8.556 1.00 0.00 C ATOM 475 OE1 GLN A 29 -4.800 6.594 8.321 1.00 0.00 O ATOM 476 NE2 GLN A 29 -3.805 5.151 9.712 1.00 0.00 N ATOM 0 H GLN A 29 -3.918 3.479 5.186 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.207 2.444 6.367 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.521 5.389 5.997 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.528 4.704 7.258 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.479 3.400 8.020 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.544 4.377 6.906 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.452 4.207 9.866 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.730 5.851 10.451 1.00 0.00 H new ATOM 485 N LYS A 30 -6.751 4.569 3.911 1.00 0.00 N ATOM 486 CA LYS A 30 -7.733 5.107 2.983 1.00 0.00 C ATOM 487 C LYS A 30 -8.080 4.068 1.917 1.00 0.00 C ATOM 488 O LYS A 30 -9.242 3.919 1.544 1.00 0.00 O ATOM 489 CB LYS A 30 -7.210 6.390 2.319 1.00 0.00 C ATOM 490 CG LYS A 30 -6.306 7.247 3.209 1.00 0.00 C ATOM 491 CD LYS A 30 -6.905 7.527 4.585 1.00 0.00 C ATOM 492 CE LYS A 30 -8.129 8.423 4.516 1.00 0.00 C ATOM 493 NZ LYS A 30 -8.654 8.741 5.868 1.00 0.00 N ATOM 0 H LYS A 30 -5.811 4.948 3.793 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.634 5.352 3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.659 6.118 1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.061 6.992 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.347 6.744 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.106 8.194 2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.176 6.583 5.058 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.151 7.996 5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.874 9.348 3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.906 7.933 3.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.489 9.354 5.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.920 7.860 6.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.921 9.231 6.419 1.00 0.00 H new ATOM 507 N GLU A 31 -7.065 3.346 1.451 1.00 0.00 N ATOM 508 CA GLU A 31 -7.233 2.329 0.414 1.00 0.00 C ATOM 509 C GLU A 31 -8.256 1.271 0.797 1.00 0.00 C ATOM 510 O GLU A 31 -9.120 0.929 -0.007 1.00 0.00 O ATOM 511 CB GLU A 31 -5.896 1.659 0.098 1.00 0.00 C ATOM 512 CG GLU A 31 -5.006 2.489 -0.807 1.00 0.00 C ATOM 513 CD GLU A 31 -5.497 2.519 -2.240 1.00 0.00 C ATOM 514 OE1 GLU A 31 -6.685 2.828 -2.468 1.00 0.00 O ATOM 515 OE2 GLU A 31 -4.690 2.236 -3.152 1.00 0.00 O ATOM 0 H GLU A 31 -6.105 3.448 1.780 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.605 2.844 -0.472 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.368 1.460 1.031 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.084 0.695 -0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.954 3.508 -0.423 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.993 2.087 -0.782 1.00 0.00 H new ATOM 522 N GLU A 32 -8.164 0.750 2.018 1.00 0.00 N ATOM 523 CA GLU A 32 -9.096 -0.278 2.471 1.00 0.00 C ATOM 524 C GLU A 32 -10.522 0.264 2.517 1.00 0.00 C ATOM 525 O GLU A 32 -11.484 -0.469 2.274 1.00 0.00 O ATOM 526 CB GLU A 32 -8.687 -0.829 3.841 1.00 0.00 C ATOM 527 CG GLU A 32 -8.501 0.239 4.899 1.00 0.00 C ATOM 528 CD GLU A 32 -8.209 -0.331 6.266 1.00 0.00 C ATOM 529 OE1 GLU A 32 -7.229 -1.093 6.405 1.00 0.00 O ATOM 530 OE2 GLU A 32 -8.954 -0.009 7.216 1.00 0.00 O ATOM 0 H GLU A 32 -7.460 1.020 2.705 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.062 -1.097 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.446 -1.534 4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -7.757 -1.388 3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.684 0.897 4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.401 0.852 4.951 1.00 0.00 H new ATOM 537 N LYS A 33 -10.659 1.551 2.814 1.00 0.00 N ATOM 538 CA LYS A 33 -11.969 2.186 2.823 1.00 0.00 C ATOM 539 C LYS A 33 -12.471 2.356 1.392 1.00 0.00 C ATOM 540 O LYS A 33 -13.611 2.020 1.075 1.00 0.00 O ATOM 541 CB LYS A 33 -11.913 3.549 3.520 1.00 0.00 C ATOM 542 CG LYS A 33 -11.277 3.527 4.904 1.00 0.00 C ATOM 543 CD LYS A 33 -11.958 2.537 5.839 1.00 0.00 C ATOM 544 CE LYS A 33 -11.426 2.662 7.261 1.00 0.00 C ATOM 545 NZ LYS A 33 -9.948 2.492 7.331 1.00 0.00 N ATOM 0 H LYS A 33 -9.884 2.171 3.050 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.657 1.546 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.356 4.242 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.927 3.940 3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.222 3.269 4.812 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.325 4.525 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.034 2.711 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.797 1.522 5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.696 3.639 7.663 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.905 1.914 7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.640 2.535 8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.685 1.571 6.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.485 3.252 6.792 1.00 0.00 H new ATOM 559 N ILE A 34 -11.597 2.863 0.527 1.00 0.00 N ATOM 560 CA ILE A 34 -11.927 3.070 -0.879 1.00 0.00 C ATOM 561 C ILE A 34 -12.174 1.734 -1.580 1.00 0.00 C ATOM 562 O ILE A 34 -12.924 1.658 -2.547 1.00 0.00 O ATOM 563 CB ILE A 34 -10.807 3.854 -1.604 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.666 5.238 -0.989 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.103 3.973 -3.090 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.294 5.855 -1.190 1.00 0.00 C ATOM 0 H ILE A 34 -10.648 3.140 0.778 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.842 3.661 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.871 3.308 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.419 5.897 -1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.874 5.175 0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.301 4.528 -3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.173 2.977 -3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.047 4.499 -3.232 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.267 6.841 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.538 5.217 -0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.091 5.951 -2.257 1.00 0.00 H new ATOM 578 N ARG A 35 -11.536 0.684 -1.080 1.00 0.00 N ATOM 579 CA ARG A 35 -11.730 -0.656 -1.576 1.00 0.00 C ATOM 580 C ARG A 35 -13.189 -1.079 -1.461 1.00 0.00 C ATOM 581 O ARG A 35 -13.709 -1.801 -2.307 1.00 0.00 O ATOM 582 CB ARG A 35 -10.854 -1.607 -0.783 1.00 0.00 C ATOM 583 CG ARG A 35 -10.348 -2.733 -1.636 1.00 0.00 C ATOM 584 CD ARG A 35 -9.516 -3.734 -0.856 1.00 0.00 C ATOM 585 NE ARG A 35 -9.077 -4.839 -1.705 1.00 0.00 N ATOM 586 CZ ARG A 35 -7.893 -5.446 -1.598 1.00 0.00 C ATOM 587 NH1 ARG A 35 -7.021 -5.064 -0.671 1.00 0.00 N ATOM 588 NH2 ARG A 35 -7.584 -6.437 -2.422 1.00 0.00 N ATOM 0 H ARG A 35 -10.866 0.747 -0.313 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.455 -0.684 -2.630 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.010 -1.060 -0.363 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -11.421 -2.011 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.195 -3.247 -2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.749 -2.325 -2.450 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.647 -3.233 -0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.100 -4.124 -0.022 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.718 -5.168 -2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.254 -4.302 -0.035 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.118 -5.533 -0.596 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.250 -6.734 -3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.680 -6.903 -2.343 1.00 0.00 H new ATOM 602 N VAL A 36 -13.842 -0.627 -0.409 1.00 0.00 N ATOM 603 CA VAL A 36 -15.262 -0.889 -0.229 1.00 0.00 C ATOM 604 C VAL A 36 -16.061 -0.102 -1.259 1.00 0.00 C ATOM 605 O VAL A 36 -17.072 -0.569 -1.785 1.00 0.00 O ATOM 606 CB VAL A 36 -15.708 -0.508 1.189 1.00 0.00 C ATOM 607 CG1 VAL A 36 -17.129 -0.978 1.456 1.00 0.00 C ATOM 608 CG2 VAL A 36 -14.735 -1.086 2.201 1.00 0.00 C ATOM 0 H VAL A 36 -13.415 -0.076 0.336 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.443 -1.955 -0.369 1.00 0.00 H new ATOM 0 HB VAL A 36 -15.704 0.578 1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -17.422 -0.696 2.467 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -17.807 -0.514 0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -17.179 -2.062 1.353 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.053 -0.815 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.715 -2.172 2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.738 -0.687 2.016 1.00 0.00 H new ATOM 1223 N VAL B 103 13.406 3.059 -2.888 1.00 0.00 N ATOM 1224 CA VAL B 103 12.804 3.414 -1.609 1.00 0.00 C ATOM 1225 C VAL B 103 12.443 4.904 -1.564 1.00 0.00 C ATOM 1226 O VAL B 103 11.339 5.262 -1.152 1.00 0.00 O ATOM 1227 CB VAL B 103 13.735 3.071 -0.426 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.040 3.297 0.900 1.00 0.00 C ATOM 1229 CG2 VAL B 103 14.207 1.636 -0.506 1.00 0.00 C ATOM 0 HA VAL B 103 11.893 2.824 -1.513 1.00 0.00 H new ATOM 0 HB VAL B 103 14.597 3.735 -0.491 1.00 0.00 H new ATOM 0 HG11 VAL B 103 13.720 3.047 1.714 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.744 4.343 0.982 1.00 0.00 H new ATOM 0 HG13 VAL B 103 12.155 2.664 0.959 1.00 0.00 H new ATOM 0 HG21 VAL B 103 14.861 1.420 0.339 1.00 0.00 H new ATOM 0 HG22 VAL B 103 13.346 0.968 -0.478 1.00 0.00 H new ATOM 0 HG23 VAL B 103 14.754 1.484 -1.436 1.00 0.00 H new ATOM 1239 N GLU B 104 13.360 5.773 -1.994 1.00 0.00 N ATOM 1240 CA GLU B 104 13.088 7.212 -1.989 1.00 0.00 C ATOM 1241 C GLU B 104 12.006 7.598 -2.991 1.00 0.00 C ATOM 1242 O GLU B 104 11.196 8.479 -2.708 1.00 0.00 O ATOM 1243 CB GLU B 104 14.351 8.054 -2.207 1.00 0.00 C ATOM 1244 CG GLU B 104 15.301 7.514 -3.250 1.00 0.00 C ATOM 1245 CD GLU B 104 16.483 8.434 -3.471 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.444 8.378 -2.676 1.00 0.00 O ATOM 1247 OE2 GLU B 104 16.455 9.227 -4.436 1.00 0.00 O ATOM 0 H GLU B 104 14.282 5.512 -2.344 1.00 0.00 H new ATOM 0 HA GLU B 104 12.715 7.436 -0.990 1.00 0.00 H new ATOM 0 HB2 GLU B 104 14.053 9.062 -2.495 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.883 8.137 -1.259 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.659 6.532 -2.941 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.767 7.377 -4.190 1.00 0.00 H new ATOM 1254 N VAL B 105 11.970 6.954 -4.155 1.00 0.00 N ATOM 1255 CA VAL B 105 10.868 7.196 -5.080 1.00 0.00 C ATOM 1256 C VAL B 105 9.562 6.704 -4.466 1.00 0.00 C ATOM 1257 O VAL B 105 8.548 7.379 -4.562 1.00 0.00 O ATOM 1258 CB VAL B 105 11.093 6.593 -6.498 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.975 5.365 -6.456 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.777 6.254 -7.178 1.00 0.00 C ATOM 0 H VAL B 105 12.668 6.281 -4.473 1.00 0.00 H new ATOM 0 HA VAL B 105 10.815 8.274 -5.235 1.00 0.00 H new ATOM 0 HB VAL B 105 11.600 7.362 -7.081 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.106 4.976 -7.466 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.947 5.629 -6.040 1.00 0.00 H new ATOM 0 HG13 VAL B 105 11.508 4.603 -5.832 1.00 0.00 H new ATOM 0 HG21 VAL B 105 9.975 5.836 -8.165 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.234 5.525 -6.577 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.177 7.158 -7.281 1.00 0.00 H new ATOM 1270 N GLN B 106 9.602 5.564 -3.783 1.00 0.00 N ATOM 1271 CA GLN B 106 8.425 5.068 -3.076 1.00 0.00 C ATOM 1272 C GLN B 106 7.964 6.074 -2.022 1.00 0.00 C ATOM 1273 O GLN B 106 6.773 6.339 -1.896 1.00 0.00 O ATOM 1274 CB GLN B 106 8.707 3.704 -2.439 1.00 0.00 C ATOM 1275 CG GLN B 106 8.712 2.560 -3.441 1.00 0.00 C ATOM 1276 CD GLN B 106 7.380 2.395 -4.151 1.00 0.00 C ATOM 1277 OE1 GLN B 106 6.512 1.653 -3.701 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.210 3.085 -5.269 1.00 0.00 N ATOM 0 H GLN B 106 10.428 4.971 -3.704 1.00 0.00 H new ATOM 0 HA GLN B 106 7.621 4.943 -3.801 1.00 0.00 H new ATOM 0 HB2 GLN B 106 9.672 3.739 -1.934 1.00 0.00 H new ATOM 0 HB3 GLN B 106 7.955 3.505 -1.675 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.494 2.734 -4.180 1.00 0.00 H new ATOM 0 HG3 GLN B 106 8.961 1.632 -2.926 1.00 0.00 H new ATOM 0 HE21 GLN B 106 7.955 3.692 -5.612 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.334 3.010 -5.787 1.00 0.00 H new ATOM 1287 N ASN B 107 8.920 6.649 -1.292 1.00 0.00 N ATOM 1288 CA ASN B 107 8.635 7.703 -0.309 1.00 0.00 C ATOM 1289 C ASN B 107 7.830 8.843 -0.949 1.00 0.00 C ATOM 1290 O ASN B 107 6.895 9.380 -0.351 1.00 0.00 O ATOM 1291 CB ASN B 107 9.950 8.247 0.266 1.00 0.00 C ATOM 1292 CG ASN B 107 9.742 9.394 1.240 1.00 0.00 C ATOM 1293 OD1 ASN B 107 8.732 9.460 1.940 1.00 0.00 O ATOM 1294 ND2 ASN B 107 10.700 10.305 1.290 1.00 0.00 N ATOM 0 H ASN B 107 9.907 6.402 -1.362 1.00 0.00 H new ATOM 0 HA ASN B 107 8.039 7.273 0.496 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.481 7.440 0.771 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.586 8.583 -0.552 1.00 0.00 H new ATOM 0 HD21 ASN B 107 10.617 11.098 1.926 1.00 0.00 H new ATOM 0 HD22 ASN B 107 11.522 10.214 0.693 1.00 0.00 H new ATOM 1301 N ARG B 108 8.192 9.189 -2.174 1.00 0.00 N ATOM 1302 CA ARG B 108 7.536 10.267 -2.907 1.00 0.00 C ATOM 1303 C ARG B 108 6.203 9.808 -3.489 1.00 0.00 C ATOM 1304 O ARG B 108 5.169 10.445 -3.291 1.00 0.00 O ATOM 1305 CB ARG B 108 8.451 10.733 -4.033 1.00 0.00 C ATOM 1306 CG ARG B 108 9.798 11.228 -3.545 1.00 0.00 C ATOM 1307 CD ARG B 108 10.788 11.386 -4.683 1.00 0.00 C ATOM 1308 NE ARG B 108 12.151 11.542 -4.182 1.00 0.00 N ATOM 1309 CZ ARG B 108 13.207 10.899 -4.672 1.00 0.00 C ATOM 1310 NH1 ARG B 108 13.088 10.148 -5.764 1.00 0.00 N ATOM 1311 NH2 ARG B 108 14.389 11.027 -4.082 1.00 0.00 N ATOM 0 H ARG B 108 8.946 8.734 -2.689 1.00 0.00 H new ATOM 0 HA ARG B 108 7.339 11.087 -2.216 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.605 9.910 -4.731 1.00 0.00 H new ATOM 0 HB3 ARG B 108 7.957 11.532 -4.586 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.671 12.185 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.198 10.529 -2.811 1.00 0.00 H new ATOM 0 HD2 ARG B 108 10.736 10.515 -5.337 1.00 0.00 H new ATOM 0 HD3 ARG B 108 10.518 12.254 -5.285 1.00 0.00 H new ATOM 0 HE ARG B 108 12.303 12.186 -3.406 1.00 0.00 H new ATOM 0 HH11 ARG B 108 12.184 10.064 -6.229 1.00 0.00 H new ATOM 0 HH12 ARG B 108 13.901 9.657 -6.136 1.00 0.00 H new ATOM 0 HH21 ARG B 108 14.485 11.617 -3.256 1.00 0.00 H new ATOM 0 HH22 ARG B 108 15.201 10.535 -4.455 1.00 0.00 H new ATOM 1325 N VAL B 109 6.250 8.700 -4.214 1.00 0.00 N ATOM 1326 CA VAL B 109 5.080 8.141 -4.880 1.00 0.00 C ATOM 1327 C VAL B 109 3.958 7.853 -3.893 1.00 0.00 C ATOM 1328 O VAL B 109 2.800 8.163 -4.163 1.00 0.00 O ATOM 1329 CB VAL B 109 5.435 6.850 -5.643 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.202 6.242 -6.291 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.502 7.134 -6.687 1.00 0.00 C ATOM 0 H VAL B 109 7.103 8.160 -4.358 1.00 0.00 H new ATOM 0 HA VAL B 109 4.735 8.891 -5.592 1.00 0.00 H new ATOM 0 HB VAL B 109 5.828 6.127 -4.928 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.481 5.332 -6.823 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.468 6.002 -5.522 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.771 6.955 -6.994 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.744 6.214 -7.219 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.131 7.876 -7.394 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.398 7.516 -6.197 1.00 0.00 H new ATOM 1341 N TYR B 110 4.306 7.275 -2.750 1.00 0.00 N ATOM 1342 CA TYR B 110 3.315 6.990 -1.719 1.00 0.00 C ATOM 1343 C TYR B 110 2.603 8.270 -1.284 1.00 0.00 C ATOM 1344 O TYR B 110 1.391 8.277 -1.074 1.00 0.00 O ATOM 1345 CB TYR B 110 3.949 6.319 -0.498 1.00 0.00 C ATOM 1346 CG TYR B 110 4.335 4.861 -0.673 1.00 0.00 C ATOM 1347 CD1 TYR B 110 5.409 4.331 0.029 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.619 4.011 -1.510 1.00 0.00 C ATOM 1349 CE1 TYR B 110 5.762 3.002 -0.096 1.00 0.00 C ATOM 1350 CE2 TYR B 110 3.969 2.680 -1.643 1.00 0.00 C ATOM 1351 CZ TYR B 110 5.040 2.181 -0.933 1.00 0.00 C ATOM 1352 OH TYR B 110 5.387 0.852 -1.051 1.00 0.00 O ATOM 0 H TYR B 110 5.258 6.996 -2.514 1.00 0.00 H new ATOM 0 HA TYR B 110 2.589 6.302 -2.153 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.841 6.881 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.252 6.393 0.337 1.00 0.00 H new ATOM 0 HD1 TYR B 110 5.980 4.971 0.686 1.00 0.00 H new ATOM 0 HD2 TYR B 110 2.776 4.397 -2.065 1.00 0.00 H new ATOM 0 HE1 TYR B 110 6.600 2.608 0.460 1.00 0.00 H new ATOM 0 HE2 TYR B 110 3.406 2.034 -2.300 1.00 0.00 H new ATOM 0 HH TYR B 110 5.824 0.704 -1.916 1.00 0.00 H new ATOM 1362 N LYS B 111 3.357 9.359 -1.157 1.00 0.00 N ATOM 1363 CA LYS B 111 2.772 10.646 -0.799 1.00 0.00 C ATOM 1364 C LYS B 111 1.801 11.089 -1.883 1.00 0.00 C ATOM 1365 O LYS B 111 0.699 11.554 -1.600 1.00 0.00 O ATOM 1366 CB LYS B 111 3.864 11.701 -0.614 1.00 0.00 C ATOM 1367 CG LYS B 111 3.352 13.013 -0.040 1.00 0.00 C ATOM 1368 CD LYS B 111 4.467 14.037 0.096 1.00 0.00 C ATOM 1369 CE LYS B 111 4.910 14.580 -1.255 1.00 0.00 C ATOM 1370 NZ LYS B 111 3.848 15.396 -1.902 1.00 0.00 N ATOM 0 H LYS B 111 4.367 9.376 -1.296 1.00 0.00 H new ATOM 0 HA LYS B 111 2.235 10.535 0.143 1.00 0.00 H new ATOM 0 HB2 LYS B 111 4.635 11.302 0.045 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.337 11.895 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS B 111 2.568 13.411 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS B 111 2.902 12.833 0.936 1.00 0.00 H new ATOM 0 HD2 LYS B 111 4.128 14.861 0.724 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.319 13.581 0.600 1.00 0.00 H new ATOM 0 HE2 LYS B 111 5.806 15.187 -1.126 1.00 0.00 H new ATOM 0 HE3 LYS B 111 5.179 13.750 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 4.233 15.857 -2.751 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 3.054 14.781 -2.172 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 3.513 16.121 -1.236 1.00 0.00 H new ATOM 1384 N LYS B 112 2.220 10.909 -3.126 1.00 0.00 N ATOM 1385 CA LYS B 112 1.400 11.253 -4.277 1.00 0.00 C ATOM 1386 C LYS B 112 0.129 10.412 -4.315 1.00 0.00 C ATOM 1387 O LYS B 112 -0.922 10.884 -4.753 1.00 0.00 O ATOM 1388 CB LYS B 112 2.204 11.066 -5.561 1.00 0.00 C ATOM 1389 CG LYS B 112 3.347 12.057 -5.701 1.00 0.00 C ATOM 1390 CD LYS B 112 4.346 11.623 -6.758 1.00 0.00 C ATOM 1391 CE LYS B 112 3.688 11.407 -8.110 1.00 0.00 C ATOM 1392 NZ LYS B 112 4.685 11.079 -9.162 1.00 0.00 N ATOM 0 H LYS B 112 3.133 10.522 -3.365 1.00 0.00 H new ATOM 0 HA LYS B 112 1.105 12.299 -4.191 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.605 10.053 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.537 11.167 -6.417 1.00 0.00 H new ATOM 0 HG2 LYS B 112 2.948 13.038 -5.960 1.00 0.00 H new ATOM 0 HG3 LYS B 112 3.855 12.163 -4.743 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.126 12.379 -6.851 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.832 10.701 -6.440 1.00 0.00 H new ATOM 0 HE2 LYS B 112 2.960 10.600 -8.035 1.00 0.00 H new ATOM 0 HE3 LYS B 112 3.140 12.305 -8.395 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 4.198 10.939 -10.070 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 5.365 11.860 -9.251 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 5.190 10.208 -8.902 1.00 0.00 H new ATOM 1406 N GLU B 113 0.224 9.164 -3.856 1.00 0.00 N ATOM 1407 CA GLU B 113 -0.954 8.313 -3.746 1.00 0.00 C ATOM 1408 C GLU B 113 -1.971 8.950 -2.819 1.00 0.00 C ATOM 1409 O GLU B 113 -3.123 9.101 -3.185 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.618 6.908 -3.235 1.00 0.00 C ATOM 1411 CG GLU B 113 0.291 6.112 -4.154 1.00 0.00 C ATOM 1412 CD GLU B 113 0.143 4.615 -3.956 1.00 0.00 C ATOM 1413 OE1 GLU B 113 0.993 4.006 -3.274 1.00 0.00 O ATOM 1414 OE2 GLU B 113 -0.830 4.037 -4.489 1.00 0.00 O ATOM 0 H GLU B 113 1.096 8.726 -3.558 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.366 8.212 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.143 6.993 -2.258 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.546 6.354 -3.092 1.00 0.00 H new ATOM 0 HG2 GLU B 113 0.066 6.363 -5.191 1.00 0.00 H new ATOM 0 HG3 GLU B 113 1.327 6.399 -3.974 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.528 9.344 -1.629 1.00 0.00 N ATOM 1422 CA ILE B 114 -2.413 9.934 -0.626 1.00 0.00 C ATOM 1423 C ILE B 114 -3.154 11.151 -1.168 1.00 0.00 C ATOM 1424 O ILE B 114 -4.319 11.373 -0.841 1.00 0.00 O ATOM 1425 CB ILE B 114 -1.619 10.332 0.628 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.934 9.092 1.191 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -2.527 10.972 1.672 1.00 0.00 C ATOM 1428 CD1 ILE B 114 -0.061 9.371 2.390 1.00 0.00 C ATOM 0 H ILE B 114 -0.555 9.265 -1.333 1.00 0.00 H new ATOM 0 HA ILE B 114 -3.151 9.176 -0.364 1.00 0.00 H new ATOM 0 HB ILE B 114 -0.866 11.073 0.358 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.695 8.362 1.469 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.327 8.637 0.409 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -1.939 11.244 2.548 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -2.989 11.866 1.254 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -3.304 10.264 1.962 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.392 8.441 2.734 1.00 0.00 H new ATOM 0 HD12 ILE B 114 0.723 10.076 2.113 1.00 0.00 H new ATOM 0 HD13 ILE B 114 -0.667 9.797 3.190 1.00 0.00 H new ATOM 1440 N GLN B 115 -2.480 11.926 -2.002 1.00 0.00 N ATOM 1441 CA GLN B 115 -3.089 13.098 -2.612 1.00 0.00 C ATOM 1442 C GLN B 115 -4.192 12.673 -3.575 1.00 0.00 C ATOM 1443 O GLN B 115 -5.294 13.228 -3.572 1.00 0.00 O ATOM 1444 CB GLN B 115 -2.025 13.909 -3.340 1.00 0.00 C ATOM 1445 CG GLN B 115 -0.771 14.106 -2.508 1.00 0.00 C ATOM 1446 CD GLN B 115 0.212 15.069 -3.133 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.425 14.917 -2.984 1.00 0.00 O ATOM 1448 NE2 GLN B 115 -0.299 16.080 -3.811 1.00 0.00 N ATOM 0 H GLN B 115 -1.510 11.765 -2.273 1.00 0.00 H new ATOM 0 HA GLN B 115 -3.533 13.720 -1.834 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -1.764 13.406 -4.271 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -2.435 14.883 -3.608 1.00 0.00 H new ATOM 0 HG2 GLN B 115 -1.052 14.473 -1.521 1.00 0.00 H new ATOM 0 HG3 GLN B 115 -0.283 13.142 -2.363 1.00 0.00 H new ATOM 0 HE21 GLN B 115 -1.310 16.168 -3.910 1.00 0.00 H new ATOM 0 HE22 GLN B 115 0.318 16.773 -4.236 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.893 11.666 -4.381 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.873 11.095 -5.290 1.00 0.00 C ATOM 1459 C ALA B 116 -6.010 10.454 -4.506 1.00 0.00 C ATOM 1460 O ALA B 116 -7.181 10.614 -4.838 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.211 10.066 -6.187 1.00 0.00 C ATOM 0 H ALA B 116 -2.974 11.226 -4.423 1.00 0.00 H new ATOM 0 HA ALA B 116 -5.284 11.892 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -4.953 9.643 -6.865 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.420 10.543 -6.766 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -3.784 9.271 -5.575 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.642 9.747 -3.451 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.594 9.067 -2.588 1.00 0.00 C ATOM 1469 C LEU B 117 -7.459 10.070 -1.848 1.00 0.00 C ATOM 1470 O LEU B 117 -8.578 9.765 -1.462 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.847 8.172 -1.597 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.007 7.078 -2.249 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.130 6.397 -1.225 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -5.891 6.061 -2.945 1.00 0.00 C ATOM 0 H LEU B 117 -4.670 9.628 -3.167 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.246 8.448 -3.205 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -5.197 8.794 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.571 7.708 -0.928 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.367 7.546 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.539 5.620 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.463 7.130 -0.772 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.754 5.948 -0.452 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.269 5.291 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.560 5.602 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.479 6.558 -3.716 1.00 0.00 H new ATOM 1486 N ASP B 118 -6.933 11.272 -1.665 1.00 0.00 N ATOM 1487 CA ASP B 118 -7.682 12.358 -1.043 1.00 0.00 C ATOM 1488 C ASP B 118 -8.918 12.690 -1.882 1.00 0.00 C ATOM 1489 O ASP B 118 -9.955 13.091 -1.354 1.00 0.00 O ATOM 1490 CB ASP B 118 -6.775 13.582 -0.872 1.00 0.00 C ATOM 1491 CG ASP B 118 -7.525 14.827 -0.441 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -7.727 15.023 0.776 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -7.902 15.632 -1.323 1.00 0.00 O ATOM 0 H ASP B 118 -5.983 11.523 -1.940 1.00 0.00 H new ATOM 0 HA ASP B 118 -8.023 12.048 -0.055 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -6.006 13.356 -0.134 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -6.264 13.782 -1.814 1.00 0.00 H new ATOM 1498 N ALA B 119 -8.805 12.497 -3.192 1.00 0.00 N ATOM 1499 CA ALA B 119 -9.957 12.624 -4.080 1.00 0.00 C ATOM 1500 C ALA B 119 -10.957 11.501 -3.813 1.00 0.00 C ATOM 1501 O ALA B 119 -12.173 11.717 -3.791 1.00 0.00 O ATOM 1502 CB ALA B 119 -9.515 12.610 -5.533 1.00 0.00 C ATOM 0 H ALA B 119 -7.933 12.253 -3.661 1.00 0.00 H new ATOM 0 HA ALA B 119 -10.445 13.578 -3.881 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -10.387 12.706 -6.180 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -8.836 13.443 -5.715 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -9.004 11.671 -5.749 1.00 0.00 H new ATOM 1508 N GLU B 120 -10.443 10.296 -3.599 1.00 0.00 N ATOM 1509 CA GLU B 120 -11.271 9.172 -3.227 1.00 0.00 C ATOM 1510 C GLU B 120 -11.878 9.381 -1.840 1.00 0.00 C ATOM 1511 O GLU B 120 -12.931 8.846 -1.530 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.468 7.884 -3.257 1.00 0.00 C ATOM 1513 CG GLU B 120 -10.310 7.249 -4.629 1.00 0.00 C ATOM 1514 CD GLU B 120 -9.497 8.077 -5.599 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -10.088 8.914 -6.319 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -8.268 7.876 -5.668 1.00 0.00 O ATOM 0 H GLU B 120 -9.450 10.079 -3.679 1.00 0.00 H new ATOM 0 HA GLU B 120 -12.082 9.096 -3.952 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.476 8.084 -2.851 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -10.945 7.162 -2.594 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -9.837 6.274 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -11.299 7.076 -5.054 1.00 0.00 H new ATOM 1523 N ILE B 121 -11.202 10.132 -0.990 1.00 0.00 N ATOM 1524 CA ILE B 121 -11.773 10.505 0.295 1.00 0.00 C ATOM 1525 C ILE B 121 -13.130 11.177 0.090 1.00 0.00 C ATOM 1526 O ILE B 121 -14.049 10.983 0.879 1.00 0.00 O ATOM 1527 CB ILE B 121 -10.816 11.413 1.109 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -9.992 10.577 2.093 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -11.571 12.503 1.852 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -9.150 9.507 1.439 1.00 0.00 C ATOM 0 H ILE B 121 -10.264 10.494 -1.162 1.00 0.00 H new ATOM 0 HA ILE B 121 -11.917 9.595 0.877 1.00 0.00 H new ATOM 0 HB ILE B 121 -10.143 11.897 0.401 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -9.340 11.241 2.660 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -10.667 10.107 2.808 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -10.866 13.118 2.411 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -12.108 13.126 1.137 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -12.281 12.048 2.542 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -8.598 8.961 2.204 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -9.796 8.818 0.895 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -8.448 9.970 0.746 1.00 0.00 H new ATOM 1542 N ARG B 122 -13.261 11.922 -1.003 1.00 0.00 N ATOM 1543 CA ARG B 122 -14.528 12.554 -1.350 1.00 0.00 C ATOM 1544 C ARG B 122 -15.621 11.502 -1.554 1.00 0.00 C ATOM 1545 O ARG B 122 -16.728 11.641 -1.033 1.00 0.00 O ATOM 1546 CB ARG B 122 -14.363 13.411 -2.605 1.00 0.00 C ATOM 1547 CG ARG B 122 -15.632 14.128 -3.035 1.00 0.00 C ATOM 1548 CD ARG B 122 -15.378 15.025 -4.234 1.00 0.00 C ATOM 1549 NE ARG B 122 -14.418 16.087 -3.933 1.00 0.00 N ATOM 1550 CZ ARG B 122 -13.769 16.794 -4.859 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -13.960 16.550 -6.149 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -12.920 17.746 -4.495 1.00 0.00 N ATOM 0 H ARG B 122 -12.505 12.103 -1.663 1.00 0.00 H new ATOM 0 HA ARG B 122 -14.831 13.199 -0.525 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -13.582 14.151 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -14.021 12.777 -3.423 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -16.400 13.396 -3.282 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -16.014 14.724 -2.206 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -15.005 14.424 -5.063 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -16.319 15.469 -4.560 1.00 0.00 H new ATOM 0 HE ARG B 122 -14.233 16.300 -2.953 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -14.607 15.817 -6.439 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -13.460 17.095 -6.851 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -12.763 17.938 -3.506 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -12.424 18.286 -5.204 1.00 0.00 H new ATOM 1566 N LYS B 123 -15.310 10.442 -2.301 1.00 0.00 N ATOM 1567 CA LYS B 123 -16.275 9.356 -2.513 1.00 0.00 C ATOM 1568 C LYS B 123 -16.561 8.652 -1.190 1.00 0.00 C ATOM 1569 O LYS B 123 -17.678 8.213 -0.926 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.761 8.346 -3.554 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.705 7.382 -3.032 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.755 6.925 -4.126 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.477 6.208 -5.242 1.00 0.00 C ATOM 1574 NZ LYS B 123 -13.653 6.129 -6.477 1.00 0.00 N ATOM 0 H LYS B 123 -14.411 10.310 -2.765 1.00 0.00 H new ATOM 0 HA LYS B 123 -17.198 9.790 -2.898 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.606 7.770 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -15.347 8.895 -4.400 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -14.136 7.864 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.194 6.513 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.228 7.788 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.002 6.264 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -14.740 5.202 -4.916 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -15.411 6.726 -5.461 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -14.185 5.630 -7.218 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -13.423 7.089 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -12.773 5.612 -6.275 1.00 0.00 H new ATOM 1588 N LEU B 124 -15.538 8.551 -0.363 1.00 0.00 N ATOM 1589 CA LEU B 124 -15.688 7.985 0.963 1.00 0.00 C ATOM 1590 C LEU B 124 -16.686 8.792 1.779 1.00 0.00 C ATOM 1591 O LEU B 124 -17.560 8.226 2.424 1.00 0.00 O ATOM 1592 CB LEU B 124 -14.342 7.934 1.684 1.00 0.00 C ATOM 1593 CG LEU B 124 -13.351 6.904 1.147 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -12.046 6.976 1.925 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -13.944 5.513 1.238 1.00 0.00 C ATOM 0 H LEU B 124 -14.591 8.855 -0.588 1.00 0.00 H new ATOM 0 HA LEU B 124 -16.064 6.968 0.856 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -13.881 8.920 1.628 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -14.521 7.725 2.739 1.00 0.00 H new ATOM 0 HG LEU B 124 -13.144 7.127 0.100 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -11.347 6.237 1.533 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -11.616 7.972 1.822 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -12.238 6.771 2.978 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -13.229 4.787 0.852 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -14.171 5.282 2.279 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -14.860 5.469 0.649 1.00 0.00 H new