USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=10 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 107 ASN : amide:sc= -1.75! C(o=-1.4!,f=-4.5!) USER MOD Set 1.2: B 111 LYS NZ :NH3+ -154:sc= 0.355 (180deg=-1) USER MOD Set 2.1: B 106 GLN : amide:sc= -0.607 X(o=-0.58,f=-0.32) USER MOD Set 2.2: B 110 TYR OH : rot -62:sc= 0.0303 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.333 K(o=-0.33,f=-4.7!) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-2.1!,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.206 F(o=-1.3,f=-0.21) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0713) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.021 (180deg=-0.171) USER MOD Single : B 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 115 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : B 123 LYS NZ :NH3+ -166:sc= -0.325 (180deg=-0.413) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 14.673 7.131 5.435 1.00 0.00 N ATOM 247 CA LEU A 16 14.009 7.165 4.139 1.00 0.00 C ATOM 248 C LEU A 16 13.077 5.969 3.980 1.00 0.00 C ATOM 249 O LEU A 16 11.907 6.122 3.621 1.00 0.00 O ATOM 250 CB LEU A 16 15.050 7.184 3.022 1.00 0.00 C ATOM 251 CG LEU A 16 14.517 7.468 1.619 1.00 0.00 C ATOM 252 CD1 LEU A 16 13.458 8.559 1.665 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.666 7.876 0.722 1.00 0.00 C ATOM 0 HA LEU A 16 13.408 8.073 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.801 7.936 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.558 6.220 3.009 1.00 0.00 H new ATOM 0 HG LEU A 16 14.053 6.567 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.088 8.750 0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.632 8.238 2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.894 9.472 2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.290 8.080 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.139 8.773 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.398 7.069 0.678 1.00 0.00 H new ATOM 265 N VAL A 17 13.594 4.781 4.264 1.00 0.00 N ATOM 266 CA VAL A 17 12.777 3.572 4.230 1.00 0.00 C ATOM 267 C VAL A 17 11.686 3.679 5.284 1.00 0.00 C ATOM 268 O VAL A 17 10.591 3.141 5.132 1.00 0.00 O ATOM 269 CB VAL A 17 13.619 2.297 4.472 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.968 2.436 3.800 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.782 1.997 5.959 1.00 0.00 C ATOM 0 H VAL A 17 14.569 4.627 4.519 1.00 0.00 H new ATOM 0 HA VAL A 17 12.337 3.487 3.236 1.00 0.00 H new ATOM 0 HB VAL A 17 13.087 1.453 4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.556 1.535 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.828 2.576 2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.493 3.297 4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 17 14.379 1.094 6.085 1.00 0.00 H new ATOM 0 HG22 VAL A 17 14.282 2.834 6.446 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.801 1.849 6.410 1.00 0.00 H new ATOM 281 N THR A 18 12.013 4.406 6.342 1.00 0.00 N ATOM 282 CA THR A 18 11.107 4.687 7.416 1.00 0.00 C ATOM 283 C THR A 18 9.928 5.515 6.925 1.00 0.00 C ATOM 284 O THR A 18 8.777 5.190 7.203 1.00 0.00 O ATOM 285 CB THR A 18 11.871 5.433 8.514 1.00 0.00 C ATOM 286 OG1 THR A 18 12.657 4.518 9.282 1.00 0.00 O ATOM 287 CG2 THR A 18 10.936 6.208 9.400 1.00 0.00 C ATOM 0 H THR A 18 12.937 4.820 6.469 1.00 0.00 H new ATOM 0 HA THR A 18 10.708 3.753 7.813 1.00 0.00 H new ATOM 0 HB THR A 18 12.539 6.148 8.035 1.00 0.00 H new ATOM 0 HG1 THR A 18 13.141 5.008 9.979 1.00 0.00 H new ATOM 0 HG21 THR A 18 11.509 6.726 10.169 1.00 0.00 H new ATOM 0 HG22 THR A 18 10.389 6.937 8.802 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.231 5.524 9.872 1.00 0.00 H new ATOM 295 N GLU A 19 10.226 6.575 6.179 1.00 0.00 N ATOM 296 CA GLU A 19 9.192 7.411 5.594 1.00 0.00 C ATOM 297 C GLU A 19 8.248 6.564 4.765 1.00 0.00 C ATOM 298 O GLU A 19 7.030 6.700 4.872 1.00 0.00 O ATOM 299 CB GLU A 19 9.819 8.510 4.737 1.00 0.00 C ATOM 300 CG GLU A 19 10.647 9.487 5.552 1.00 0.00 C ATOM 301 CD GLU A 19 11.176 10.642 4.727 1.00 0.00 C ATOM 302 OE1 GLU A 19 12.263 10.508 4.130 1.00 0.00 O ATOM 303 OE2 GLU A 19 10.507 11.699 4.684 1.00 0.00 O ATOM 0 H GLU A 19 11.178 6.873 5.967 1.00 0.00 H new ATOM 0 HA GLU A 19 8.625 7.883 6.396 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.449 8.054 3.973 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.031 9.054 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.039 9.878 6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.485 8.956 6.004 1.00 0.00 H new ATOM 310 N ASN A 20 8.825 5.660 3.980 1.00 0.00 N ATOM 311 CA ASN A 20 8.052 4.730 3.171 1.00 0.00 C ATOM 312 C ASN A 20 7.100 3.908 4.030 1.00 0.00 C ATOM 313 O ASN A 20 5.933 3.750 3.683 1.00 0.00 O ATOM 314 CB ASN A 20 8.976 3.812 2.375 1.00 0.00 C ATOM 315 CG ASN A 20 9.524 4.490 1.141 1.00 0.00 C ATOM 316 OD1 ASN A 20 8.902 5.396 0.596 1.00 0.00 O ATOM 317 ND2 ASN A 20 10.677 4.042 0.680 1.00 0.00 N ATOM 0 H ASN A 20 9.835 5.553 3.888 1.00 0.00 H new ATOM 0 HA ASN A 20 7.455 5.316 2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 20 9.802 3.491 3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 20 8.431 2.914 2.083 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.084 4.452 -0.161 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.161 3.286 1.165 1.00 0.00 H new ATOM 324 N GLU A 21 7.596 3.399 5.154 1.00 0.00 N ATOM 325 CA GLU A 21 6.772 2.645 6.090 1.00 0.00 C ATOM 326 C GLU A 21 5.596 3.482 6.593 1.00 0.00 C ATOM 327 O GLU A 21 4.466 2.995 6.701 1.00 0.00 O ATOM 328 CB GLU A 21 7.628 2.211 7.270 1.00 0.00 C ATOM 329 CG GLU A 21 8.814 1.369 6.858 1.00 0.00 C ATOM 330 CD GLU A 21 8.448 -0.077 6.617 1.00 0.00 C ATOM 331 OE1 GLU A 21 8.107 -0.776 7.594 1.00 0.00 O ATOM 332 OE2 GLU A 21 8.509 -0.529 5.455 1.00 0.00 O ATOM 0 H GLU A 21 8.571 3.497 5.439 1.00 0.00 H new ATOM 0 HA GLU A 21 6.371 1.773 5.573 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.983 3.095 7.800 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.013 1.646 7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.252 1.785 5.950 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.578 1.422 7.633 1.00 0.00 H new ATOM 339 N GLN A 22 5.871 4.746 6.883 1.00 0.00 N ATOM 340 CA GLN A 22 4.879 5.632 7.472 1.00 0.00 C ATOM 341 C GLN A 22 3.776 5.972 6.481 1.00 0.00 C ATOM 342 O GLN A 22 2.600 5.719 6.739 1.00 0.00 O ATOM 343 CB GLN A 22 5.531 6.928 7.955 1.00 0.00 C ATOM 344 CG GLN A 22 6.765 6.707 8.822 1.00 0.00 C ATOM 345 CD GLN A 22 7.241 7.972 9.509 1.00 0.00 C ATOM 346 OE1 GLN A 22 8.118 8.716 8.854 1.00 0.00 O flip ATOM 347 NE2 GLN A 22 6.823 8.276 10.626 1.00 0.00 N flip ATOM 0 H GLN A 22 6.778 5.182 6.719 1.00 0.00 H new ATOM 0 HA GLN A 22 4.441 5.104 8.319 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.809 7.529 7.089 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.799 7.504 8.521 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.542 5.953 9.576 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.570 6.311 8.204 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.147 7.676 11.098 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.153 9.128 11.079 1.00 0.00 H new ATOM 356 N LEU A 23 4.152 6.528 5.340 1.00 0.00 N ATOM 357 CA LEU A 23 3.168 7.102 4.437 1.00 0.00 C ATOM 358 C LEU A 23 2.435 6.033 3.627 1.00 0.00 C ATOM 359 O LEU A 23 1.334 6.279 3.140 1.00 0.00 O ATOM 360 CB LEU A 23 3.805 8.180 3.543 1.00 0.00 C ATOM 361 CG LEU A 23 4.410 7.740 2.211 1.00 0.00 C ATOM 362 CD1 LEU A 23 5.000 8.943 1.505 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.477 6.680 2.389 1.00 0.00 C ATOM 0 H LEU A 23 5.118 6.594 5.020 1.00 0.00 H new ATOM 0 HA LEU A 23 2.408 7.591 5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.044 8.932 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.588 8.672 4.119 1.00 0.00 H new ATOM 0 HG LEU A 23 3.611 7.302 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.432 8.631 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.217 9.679 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.776 9.386 2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.877 6.399 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.280 7.073 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.042 5.803 2.869 1.00 0.00 H new ATOM 375 N GLN A 24 3.019 4.840 3.510 1.00 0.00 N ATOM 376 CA GLN A 24 2.318 3.723 2.879 1.00 0.00 C ATOM 377 C GLN A 24 1.126 3.333 3.744 1.00 0.00 C ATOM 378 O GLN A 24 0.079 2.917 3.246 1.00 0.00 O ATOM 379 CB GLN A 24 3.248 2.518 2.677 1.00 0.00 C ATOM 380 CG GLN A 24 3.642 1.819 3.971 1.00 0.00 C ATOM 381 CD GLN A 24 4.636 0.693 3.768 1.00 0.00 C ATOM 382 OE1 GLN A 24 5.503 0.830 2.779 1.00 0.00 O flip ATOM 383 NE2 GLN A 24 4.636 -0.288 4.513 1.00 0.00 N flip ATOM 0 H GLN A 24 3.960 4.624 3.838 1.00 0.00 H new ATOM 0 HA GLN A 24 1.974 4.037 1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.757 1.798 2.022 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.151 2.850 2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.069 2.552 4.656 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.746 1.421 4.448 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.951 -0.357 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.321 -1.031 4.378 1.00 0.00 H new ATOM 392 N ARG A 25 1.294 3.502 5.051 1.00 0.00 N ATOM 393 CA ARG A 25 0.240 3.272 6.003 1.00 0.00 C ATOM 394 C ARG A 25 -0.820 4.357 5.868 1.00 0.00 C ATOM 395 O ARG A 25 -2.012 4.074 5.839 1.00 0.00 O ATOM 396 CB ARG A 25 0.845 3.281 7.406 1.00 0.00 C ATOM 397 CG ARG A 25 -0.097 3.797 8.469 1.00 0.00 C ATOM 398 CD ARG A 25 0.664 4.387 9.646 1.00 0.00 C ATOM 399 NE ARG A 25 1.748 3.514 10.093 1.00 0.00 N ATOM 400 CZ ARG A 25 2.931 3.953 10.522 1.00 0.00 C ATOM 401 NH1 ARG A 25 3.176 5.256 10.597 1.00 0.00 N ATOM 402 NH2 ARG A 25 3.870 3.086 10.876 1.00 0.00 N ATOM 0 H ARG A 25 2.173 3.804 5.471 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.235 2.308 5.819 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.153 2.268 7.666 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.745 3.896 7.400 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.752 4.556 8.040 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.735 2.985 8.817 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.073 5.357 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.025 4.561 10.472 1.00 0.00 H new ATOM 0 HE ARG A 25 1.589 2.507 10.075 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.457 5.927 10.326 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.083 5.586 10.926 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.686 2.084 10.820 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.776 3.421 11.204 1.00 0.00 H new ATOM 416 N LEU A 26 -0.360 5.595 5.760 1.00 0.00 N ATOM 417 CA LEU A 26 -1.239 6.754 5.675 1.00 0.00 C ATOM 418 C LEU A 26 -2.134 6.674 4.446 1.00 0.00 C ATOM 419 O LEU A 26 -3.299 7.069 4.488 1.00 0.00 O ATOM 420 CB LEU A 26 -0.389 8.020 5.663 1.00 0.00 C ATOM 421 CG LEU A 26 0.522 8.151 6.887 1.00 0.00 C ATOM 422 CD1 LEU A 26 1.398 9.386 6.795 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.306 8.169 8.166 1.00 0.00 C ATOM 0 H LEU A 26 0.633 5.825 5.729 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.897 6.774 6.544 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.223 8.030 4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.045 8.889 5.613 1.00 0.00 H new ATOM 0 HG LEU A 26 1.180 7.282 6.911 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.032 9.449 7.679 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.023 9.323 5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.769 10.274 6.735 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.356 8.263 9.027 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.993 9.015 8.143 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.874 7.242 8.245 1.00 0.00 H new ATOM 435 N ILE A 27 -1.586 6.153 3.359 1.00 0.00 N ATOM 436 CA ILE A 27 -2.376 5.859 2.172 1.00 0.00 C ATOM 437 C ILE A 27 -3.480 4.876 2.523 1.00 0.00 C ATOM 438 O ILE A 27 -4.654 5.121 2.259 1.00 0.00 O ATOM 439 CB ILE A 27 -1.506 5.248 1.059 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.421 6.230 0.639 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.356 4.845 -0.139 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.605 5.616 -0.279 1.00 0.00 C ATOM 0 H ILE A 27 -0.596 5.925 3.274 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.800 6.796 1.812 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.031 4.349 1.451 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.883 7.082 0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.079 6.614 1.529 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.717 4.416 -0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.095 4.107 0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.865 5.723 -0.536 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.351 6.365 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.091 4.781 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.115 5.257 -1.184 1.00 0.00 H new ATOM 454 N THR A 28 -3.079 3.775 3.148 1.00 0.00 N ATOM 455 CA THR A 28 -3.998 2.721 3.540 1.00 0.00 C ATOM 456 C THR A 28 -5.127 3.258 4.435 1.00 0.00 C ATOM 457 O THR A 28 -6.284 2.874 4.269 1.00 0.00 O ATOM 458 CB THR A 28 -3.220 1.570 4.241 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.370 0.349 3.505 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.669 1.352 5.678 1.00 0.00 C ATOM 0 H THR A 28 -2.107 3.591 3.396 1.00 0.00 H new ATOM 0 HA THR A 28 -4.468 2.325 2.640 1.00 0.00 H new ATOM 0 HB THR A 28 -2.172 1.868 4.263 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.875 -0.367 3.955 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.094 0.538 6.119 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.507 2.264 6.252 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.729 1.097 5.693 1.00 0.00 H new ATOM 468 N GLN A 29 -4.797 4.170 5.352 1.00 0.00 N ATOM 469 CA GLN A 29 -5.788 4.711 6.279 1.00 0.00 C ATOM 470 C GLN A 29 -6.809 5.555 5.531 1.00 0.00 C ATOM 471 O GLN A 29 -8.016 5.448 5.756 1.00 0.00 O ATOM 472 CB GLN A 29 -5.123 5.567 7.362 1.00 0.00 C ATOM 473 CG GLN A 29 -3.877 4.941 7.957 1.00 0.00 C ATOM 474 CD GLN A 29 -3.688 5.272 9.421 1.00 0.00 C ATOM 475 OE1 GLN A 29 -3.057 6.268 9.771 1.00 0.00 O ATOM 476 NE2 GLN A 29 -4.227 4.430 10.287 1.00 0.00 N ATOM 0 H GLN A 29 -3.856 4.546 5.471 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.289 3.868 6.755 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.864 6.537 6.937 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.843 5.751 8.160 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.930 3.859 7.839 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.005 5.280 7.398 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.743 3.616 9.953 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.127 4.595 11.289 1.00 0.00 H new ATOM 485 N LYS A 30 -6.302 6.385 4.634 1.00 0.00 N ATOM 486 CA LYS A 30 -7.136 7.284 3.848 1.00 0.00 C ATOM 487 C LYS A 30 -7.976 6.517 2.827 1.00 0.00 C ATOM 488 O LYS A 30 -9.182 6.735 2.729 1.00 0.00 O ATOM 489 CB LYS A 30 -6.261 8.327 3.152 1.00 0.00 C ATOM 490 CG LYS A 30 -5.631 9.312 4.124 1.00 0.00 C ATOM 491 CD LYS A 30 -4.667 10.262 3.433 1.00 0.00 C ATOM 492 CE LYS A 30 -4.282 11.419 4.345 1.00 0.00 C ATOM 493 NZ LYS A 30 -3.696 10.957 5.629 1.00 0.00 N ATOM 0 H LYS A 30 -5.305 6.456 4.430 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.825 7.790 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.474 7.820 2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.863 8.874 2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.416 9.887 4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.102 8.763 4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.771 9.719 3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.125 10.650 2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.565 12.060 3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.164 12.026 4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.312 11.772 6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.433 10.498 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.932 10.277 5.437 1.00 0.00 H new ATOM 507 N GLU A 31 -7.337 5.607 2.095 1.00 0.00 N ATOM 508 CA GLU A 31 -8.006 4.831 1.046 1.00 0.00 C ATOM 509 C GLU A 31 -9.284 4.160 1.547 1.00 0.00 C ATOM 510 O GLU A 31 -10.366 4.387 1.004 1.00 0.00 O ATOM 511 CB GLU A 31 -7.054 3.774 0.484 1.00 0.00 C ATOM 512 CG GLU A 31 -6.098 4.310 -0.570 1.00 0.00 C ATOM 513 CD GLU A 31 -6.776 4.524 -1.910 1.00 0.00 C ATOM 514 OE1 GLU A 31 -6.632 3.649 -2.798 1.00 0.00 O ATOM 515 OE2 GLU A 31 -7.457 5.554 -2.087 1.00 0.00 O ATOM 0 H GLU A 31 -6.348 5.386 2.209 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.288 5.531 0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.475 3.347 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.640 2.963 0.051 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.674 5.253 -0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.269 3.613 -0.693 1.00 0.00 H new ATOM 522 N GLU A 32 -9.166 3.347 2.590 1.00 0.00 N ATOM 523 CA GLU A 32 -10.313 2.602 3.097 1.00 0.00 C ATOM 524 C GLU A 32 -11.359 3.531 3.708 1.00 0.00 C ATOM 525 O GLU A 32 -12.552 3.231 3.687 1.00 0.00 O ATOM 526 CB GLU A 32 -9.874 1.551 4.117 1.00 0.00 C ATOM 527 CG GLU A 32 -9.047 2.097 5.267 1.00 0.00 C ATOM 528 CD GLU A 32 -8.629 1.008 6.229 1.00 0.00 C ATOM 529 OE1 GLU A 32 -9.097 1.014 7.386 1.00 0.00 O ATOM 530 OE2 GLU A 32 -7.844 0.125 5.825 1.00 0.00 O ATOM 0 H GLU A 32 -8.296 3.187 3.098 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.771 2.093 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.761 1.064 4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.296 0.783 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.160 2.593 4.873 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.623 2.852 5.802 1.00 0.00 H new ATOM 537 N LYS A 33 -10.910 4.665 4.230 1.00 0.00 N ATOM 538 CA LYS A 33 -11.810 5.630 4.842 1.00 0.00 C ATOM 539 C LYS A 33 -12.634 6.337 3.768 1.00 0.00 C ATOM 540 O LYS A 33 -13.836 6.557 3.931 1.00 0.00 O ATOM 541 CB LYS A 33 -11.013 6.649 5.659 1.00 0.00 C ATOM 542 CG LYS A 33 -11.877 7.552 6.526 1.00 0.00 C ATOM 543 CD LYS A 33 -11.038 8.546 7.319 1.00 0.00 C ATOM 544 CE LYS A 33 -10.054 7.849 8.248 1.00 0.00 C ATOM 545 NZ LYS A 33 -10.731 6.911 9.183 1.00 0.00 N ATOM 0 H LYS A 33 -9.927 4.938 4.241 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.490 5.102 5.511 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -10.307 6.117 6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -10.426 7.267 4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.583 8.093 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -12.464 6.943 7.213 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.492 9.190 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -11.695 9.190 7.904 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.322 7.302 7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.505 8.597 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.058 6.602 9.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.535 7.391 9.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.074 6.083 8.656 1.00 0.00 H new ATOM 559 N ILE A 34 -11.979 6.674 2.665 1.00 0.00 N ATOM 560 CA ILE A 34 -12.643 7.318 1.541 1.00 0.00 C ATOM 561 C ILE A 34 -13.687 6.391 0.924 1.00 0.00 C ATOM 562 O ILE A 34 -14.728 6.848 0.458 1.00 0.00 O ATOM 563 CB ILE A 34 -11.625 7.749 0.462 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.701 8.828 1.023 1.00 0.00 C ATOM 565 CG2 ILE A 34 -12.343 8.260 -0.780 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.401 8.976 0.257 1.00 0.00 C ATOM 0 H ILE A 34 -10.982 6.510 2.525 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.141 8.209 1.923 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.028 6.882 0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.227 9.783 1.017 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.475 8.595 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.608 8.559 -1.528 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.974 7.470 -1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.961 9.118 -0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.797 9.760 0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.853 8.034 0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.617 9.240 -0.778 1.00 0.00 H new ATOM 578 N ARG A 35 -13.414 5.087 0.935 1.00 0.00 N ATOM 579 CA ARG A 35 -14.345 4.105 0.445 1.00 0.00 C ATOM 580 C ARG A 35 -15.679 4.210 1.173 1.00 0.00 C ATOM 581 O ARG A 35 -16.742 4.048 0.578 1.00 0.00 O ATOM 582 CB ARG A 35 -13.764 2.719 0.649 1.00 0.00 C ATOM 583 CG ARG A 35 -14.308 1.737 -0.342 1.00 0.00 C ATOM 584 CD ARG A 35 -13.937 0.303 -0.005 1.00 0.00 C ATOM 585 NE ARG A 35 -14.605 -0.653 -0.891 1.00 0.00 N ATOM 586 CZ ARG A 35 -14.610 -1.971 -0.698 1.00 0.00 C ATOM 587 NH1 ARG A 35 -13.944 -2.501 0.321 1.00 0.00 N ATOM 588 NH2 ARG A 35 -15.276 -2.762 -1.530 1.00 0.00 N ATOM 0 H ARG A 35 -12.540 4.695 1.286 1.00 0.00 H new ATOM 0 HA ARG A 35 -14.517 4.286 -0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.679 2.763 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.986 2.377 1.660 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.393 1.828 -0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.932 1.982 -1.335 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.857 0.179 -0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.208 0.091 1.029 1.00 0.00 H new ATOM 0 HE ARG A 35 -15.097 -0.287 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.426 -1.898 0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.951 -3.511 0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.785 -2.361 -2.318 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.279 -3.771 -1.382 1.00 0.00 H new ATOM 602 N VAL A 36 -15.614 4.503 2.461 1.00 0.00 N ATOM 603 CA VAL A 36 -16.810 4.623 3.279 1.00 0.00 C ATOM 604 C VAL A 36 -17.542 5.923 2.951 1.00 0.00 C ATOM 605 O VAL A 36 -18.759 6.027 3.098 1.00 0.00 O ATOM 606 CB VAL A 36 -16.463 4.576 4.776 1.00 0.00 C ATOM 607 CG1 VAL A 36 -17.700 4.274 5.607 1.00 0.00 C ATOM 608 CG2 VAL A 36 -15.380 3.544 5.029 1.00 0.00 C ATOM 0 H VAL A 36 -14.742 4.663 2.965 1.00 0.00 H new ATOM 0 HA VAL A 36 -17.461 3.778 3.054 1.00 0.00 H new ATOM 0 HB VAL A 36 -16.088 5.554 5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -17.431 4.246 6.663 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -18.447 5.051 5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -18.110 3.309 5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.142 3.519 6.092 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -15.732 2.562 4.713 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.486 3.808 4.463 1.00 0.00 H new ATOM 1223 N VAL B 103 14.442 4.787 -2.974 1.00 0.00 N ATOM 1224 CA VAL B 103 13.710 4.795 -1.722 1.00 0.00 C ATOM 1225 C VAL B 103 12.961 6.122 -1.559 1.00 0.00 C ATOM 1226 O VAL B 103 11.803 6.141 -1.144 1.00 0.00 O ATOM 1227 CB VAL B 103 14.658 4.558 -0.525 1.00 0.00 C ATOM 1228 CG1 VAL B 103 13.874 4.176 0.716 1.00 0.00 C ATOM 1229 CG2 VAL B 103 15.688 3.480 -0.849 1.00 0.00 C ATOM 0 HA VAL B 103 12.985 3.981 -1.742 1.00 0.00 H new ATOM 0 HB VAL B 103 15.186 5.491 -0.329 1.00 0.00 H new ATOM 0 HG11 VAL B 103 14.562 4.014 1.546 1.00 0.00 H new ATOM 0 HG12 VAL B 103 13.182 4.978 0.970 1.00 0.00 H new ATOM 0 HG13 VAL B 103 13.314 3.260 0.525 1.00 0.00 H new ATOM 0 HG21 VAL B 103 16.343 3.333 0.010 1.00 0.00 H new ATOM 0 HG22 VAL B 103 15.176 2.546 -1.080 1.00 0.00 H new ATOM 0 HG23 VAL B 103 16.282 3.791 -1.709 1.00 0.00 H new ATOM 1239 N GLU B 104 13.617 7.228 -1.909 1.00 0.00 N ATOM 1240 CA GLU B 104 12.981 8.544 -1.829 1.00 0.00 C ATOM 1241 C GLU B 104 11.964 8.792 -2.944 1.00 0.00 C ATOM 1242 O GLU B 104 11.037 9.575 -2.753 1.00 0.00 O ATOM 1243 CB GLU B 104 14.007 9.681 -1.785 1.00 0.00 C ATOM 1244 CG GLU B 104 15.165 9.511 -2.736 1.00 0.00 C ATOM 1245 CD GLU B 104 16.081 10.716 -2.748 1.00 0.00 C ATOM 1246 OE1 GLU B 104 15.774 11.693 -3.465 1.00 0.00 O ATOM 1247 OE2 GLU B 104 17.107 10.704 -2.036 1.00 0.00 O ATOM 0 H GLU B 104 14.579 7.241 -2.248 1.00 0.00 H new ATOM 0 HA GLU B 104 12.433 8.537 -0.887 1.00 0.00 H new ATOM 0 HB2 GLU B 104 13.501 10.620 -2.011 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.395 9.765 -0.770 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.736 8.626 -2.455 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.783 9.338 -3.742 1.00 0.00 H new ATOM 1254 N VAL B 105 12.107 8.152 -4.107 1.00 0.00 N ATOM 1255 CA VAL B 105 11.039 8.238 -5.103 1.00 0.00 C ATOM 1256 C VAL B 105 9.795 7.579 -4.548 1.00 0.00 C ATOM 1257 O VAL B 105 8.705 8.082 -4.727 1.00 0.00 O ATOM 1258 CB VAL B 105 11.401 7.652 -6.498 1.00 0.00 C ATOM 1259 CG1 VAL B 105 12.424 6.551 -6.398 1.00 0.00 C ATOM 1260 CG2 VAL B 105 10.176 7.129 -7.225 1.00 0.00 C ATOM 0 H VAL B 105 12.916 7.591 -4.375 1.00 0.00 H new ATOM 0 HA VAL B 105 10.868 9.299 -5.287 1.00 0.00 H new ATOM 0 HB VAL B 105 11.827 8.477 -7.069 1.00 0.00 H new ATOM 0 HG11 VAL B 105 12.648 6.170 -7.395 1.00 0.00 H new ATOM 0 HG12 VAL B 105 13.336 6.941 -5.946 1.00 0.00 H new ATOM 0 HG13 VAL B 105 12.030 5.743 -5.781 1.00 0.00 H new ATOM 0 HG21 VAL B 105 10.472 6.728 -8.195 1.00 0.00 H new ATOM 0 HG22 VAL B 105 9.711 6.341 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL B 105 9.464 7.942 -7.370 1.00 0.00 H new ATOM 1270 N GLN B 106 9.971 6.484 -3.825 1.00 0.00 N ATOM 1271 CA GLN B 106 8.854 5.846 -3.146 1.00 0.00 C ATOM 1272 C GLN B 106 8.221 6.815 -2.147 1.00 0.00 C ATOM 1273 O GLN B 106 6.998 6.945 -2.086 1.00 0.00 O ATOM 1274 CB GLN B 106 9.317 4.563 -2.452 1.00 0.00 C ATOM 1275 CG GLN B 106 9.703 3.459 -3.421 1.00 0.00 C ATOM 1276 CD GLN B 106 8.557 3.056 -4.330 1.00 0.00 C ATOM 1277 OE1 GLN B 106 7.776 2.166 -4.003 1.00 0.00 O ATOM 1278 NE2 GLN B 106 8.443 3.712 -5.473 1.00 0.00 N ATOM 0 H GLN B 106 10.870 6.021 -3.694 1.00 0.00 H new ATOM 0 HA GLN B 106 8.098 5.576 -3.883 1.00 0.00 H new ATOM 0 HB2 GLN B 106 10.171 4.792 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN B 106 8.520 4.203 -1.801 1.00 0.00 H new ATOM 0 HG2 GLN B 106 10.545 3.791 -4.029 1.00 0.00 H new ATOM 0 HG3 GLN B 106 10.040 2.588 -2.859 1.00 0.00 H new ATOM 0 HE21 GLN B 106 9.112 4.445 -5.709 1.00 0.00 H new ATOM 0 HE22 GLN B 106 7.686 3.485 -6.118 1.00 0.00 H new ATOM 1287 N ASN B 107 9.068 7.514 -1.394 1.00 0.00 N ATOM 1288 CA ASN B 107 8.621 8.551 -0.460 1.00 0.00 C ATOM 1289 C ASN B 107 7.836 9.647 -1.183 1.00 0.00 C ATOM 1290 O ASN B 107 6.834 10.151 -0.681 1.00 0.00 O ATOM 1291 CB ASN B 107 9.827 9.164 0.257 1.00 0.00 C ATOM 1292 CG ASN B 107 9.489 10.469 0.955 1.00 0.00 C ATOM 1293 OD1 ASN B 107 9.673 11.551 0.393 1.00 0.00 O ATOM 1294 ND2 ASN B 107 8.975 10.379 2.167 1.00 0.00 N ATOM 0 H ASN B 107 10.079 7.380 -1.412 1.00 0.00 H new ATOM 0 HA ASN B 107 7.961 8.085 0.271 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.210 8.453 0.989 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.625 9.338 -0.465 1.00 0.00 H new ATOM 0 HD21 ASN B 107 8.714 11.224 2.674 1.00 0.00 H new ATOM 0 HD22 ASN B 107 8.839 9.464 2.597 1.00 0.00 H new ATOM 1301 N ARG B 108 8.310 10.025 -2.357 1.00 0.00 N ATOM 1302 CA ARG B 108 7.646 11.039 -3.163 1.00 0.00 C ATOM 1303 C ARG B 108 6.351 10.499 -3.766 1.00 0.00 C ATOM 1304 O ARG B 108 5.304 11.131 -3.669 1.00 0.00 O ATOM 1305 CB ARG B 108 8.584 11.517 -4.267 1.00 0.00 C ATOM 1306 CG ARG B 108 9.718 12.399 -3.767 1.00 0.00 C ATOM 1307 CD ARG B 108 10.772 12.609 -4.840 1.00 0.00 C ATOM 1308 NE ARG B 108 10.180 13.015 -6.111 1.00 0.00 N ATOM 1309 CZ ARG B 108 10.688 12.702 -7.302 1.00 0.00 C ATOM 1310 NH1 ARG B 108 11.847 12.062 -7.388 1.00 0.00 N ATOM 1311 NH2 ARG B 108 10.046 13.052 -8.408 1.00 0.00 N ATOM 0 H ARG B 108 9.158 9.643 -2.777 1.00 0.00 H new ATOM 0 HA ARG B 108 7.391 11.880 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG B 108 9.007 10.649 -4.773 1.00 0.00 H new ATOM 0 HB3 ARG B 108 8.006 12.069 -5.009 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.319 13.364 -3.453 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.176 11.943 -2.890 1.00 0.00 H new ATOM 0 HD2 ARG B 108 11.480 13.369 -4.510 1.00 0.00 H new ATOM 0 HD3 ARG B 108 11.336 11.687 -4.980 1.00 0.00 H new ATOM 0 HE ARG B 108 9.326 13.572 -6.086 1.00 0.00 H new ATOM 0 HH11 ARG B 108 12.353 11.807 -6.540 1.00 0.00 H new ATOM 0 HH12 ARG B 108 12.232 11.825 -8.302 1.00 0.00 H new ATOM 0 HH21 ARG B 108 9.164 13.560 -8.346 1.00 0.00 H new ATOM 0 HH22 ARG B 108 10.434 12.813 -9.320 1.00 0.00 H new ATOM 1325 N VAL B 109 6.439 9.321 -4.366 1.00 0.00 N ATOM 1326 CA VAL B 109 5.307 8.677 -5.025 1.00 0.00 C ATOM 1327 C VAL B 109 4.160 8.438 -4.060 1.00 0.00 C ATOM 1328 O VAL B 109 3.037 8.865 -4.309 1.00 0.00 O ATOM 1329 CB VAL B 109 5.719 7.333 -5.663 1.00 0.00 C ATOM 1330 CG1 VAL B 109 4.504 6.568 -6.177 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.716 7.571 -6.786 1.00 0.00 C ATOM 0 H VAL B 109 7.302 8.780 -4.411 1.00 0.00 H new ATOM 0 HA VAL B 109 4.974 9.359 -5.808 1.00 0.00 H new ATOM 0 HB VAL B 109 6.193 6.723 -4.894 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.828 5.626 -6.620 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.825 6.365 -5.349 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.990 7.165 -6.930 1.00 0.00 H new ATOM 0 HG21 VAL B 109 7.000 6.616 -7.229 1.00 0.00 H new ATOM 0 HG22 VAL B 109 6.261 8.204 -7.548 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.603 8.064 -6.387 1.00 0.00 H new ATOM 1341 N TYR B 110 4.448 7.768 -2.955 1.00 0.00 N ATOM 1342 CA TYR B 110 3.419 7.469 -1.969 1.00 0.00 C ATOM 1343 C TYR B 110 2.853 8.754 -1.368 1.00 0.00 C ATOM 1344 O TYR B 110 1.695 8.800 -0.955 1.00 0.00 O ATOM 1345 CB TYR B 110 3.960 6.558 -0.866 1.00 0.00 C ATOM 1346 CG TYR B 110 4.261 5.144 -1.312 1.00 0.00 C ATOM 1347 CD1 TYR B 110 5.406 4.491 -0.876 1.00 0.00 C ATOM 1348 CD2 TYR B 110 3.398 4.461 -2.160 1.00 0.00 C ATOM 1349 CE1 TYR B 110 5.682 3.197 -1.270 1.00 0.00 C ATOM 1350 CE2 TYR B 110 3.668 3.168 -2.559 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.810 2.541 -2.112 1.00 0.00 C ATOM 1352 OH TYR B 110 5.078 1.251 -2.504 1.00 0.00 O ATOM 0 H TYR B 110 5.378 7.423 -2.719 1.00 0.00 H new ATOM 0 HA TYR B 110 2.613 6.942 -2.480 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.871 7.000 -0.462 1.00 0.00 H new ATOM 0 HB3 TYR B 110 3.235 6.523 -0.053 1.00 0.00 H new ATOM 0 HD1 TYR B 110 6.092 5.004 -0.218 1.00 0.00 H new ATOM 0 HD2 TYR B 110 2.502 4.950 -2.512 1.00 0.00 H new ATOM 0 HE1 TYR B 110 6.576 2.702 -0.921 1.00 0.00 H new ATOM 0 HE2 TYR B 110 2.987 2.650 -3.218 1.00 0.00 H new ATOM 0 HH TYR B 110 5.919 1.230 -3.007 1.00 0.00 H new ATOM 1362 N LYS B 111 3.666 9.802 -1.333 1.00 0.00 N ATOM 1363 CA LYS B 111 3.202 11.100 -0.865 1.00 0.00 C ATOM 1364 C LYS B 111 2.273 11.723 -1.899 1.00 0.00 C ATOM 1365 O LYS B 111 1.259 12.319 -1.549 1.00 0.00 O ATOM 1366 CB LYS B 111 4.389 12.022 -0.555 1.00 0.00 C ATOM 1367 CG LYS B 111 3.997 13.461 -0.252 1.00 0.00 C ATOM 1368 CD LYS B 111 5.070 14.214 0.536 1.00 0.00 C ATOM 1369 CE LYS B 111 6.455 14.123 -0.100 1.00 0.00 C ATOM 1370 NZ LYS B 111 7.219 12.936 0.378 1.00 0.00 N ATOM 0 H LYS B 111 4.644 9.779 -1.621 1.00 0.00 H new ATOM 0 HA LYS B 111 2.643 10.963 0.061 1.00 0.00 H new ATOM 0 HB2 LYS B 111 4.935 11.619 0.298 1.00 0.00 H new ATOM 0 HB3 LYS B 111 5.072 12.014 -1.404 1.00 0.00 H new ATOM 0 HG2 LYS B 111 3.805 13.985 -1.188 1.00 0.00 H new ATOM 0 HG3 LYS B 111 3.065 13.468 0.314 1.00 0.00 H new ATOM 0 HD2 LYS B 111 4.783 15.262 0.619 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.115 13.815 1.549 1.00 0.00 H new ATOM 0 HE2 LYS B 111 6.352 14.074 -1.184 1.00 0.00 H new ATOM 0 HE3 LYS B 111 7.017 15.029 0.126 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 8.239 13.124 0.298 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 6.979 12.746 1.372 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 6.974 12.109 -0.202 1.00 0.00 H new ATOM 1384 N LYS B 112 2.617 11.554 -3.171 1.00 0.00 N ATOM 1385 CA LYS B 112 1.767 11.996 -4.272 1.00 0.00 C ATOM 1386 C LYS B 112 0.396 11.333 -4.187 1.00 0.00 C ATOM 1387 O LYS B 112 -0.627 11.949 -4.497 1.00 0.00 O ATOM 1388 CB LYS B 112 2.425 11.665 -5.611 1.00 0.00 C ATOM 1389 CG LYS B 112 3.629 12.534 -5.926 1.00 0.00 C ATOM 1390 CD LYS B 112 4.467 11.953 -7.055 1.00 0.00 C ATOM 1391 CE LYS B 112 3.620 11.618 -8.272 1.00 0.00 C ATOM 1392 NZ LYS B 112 4.451 11.215 -9.437 1.00 0.00 N ATOM 0 H LYS B 112 3.486 11.110 -3.467 1.00 0.00 H new ATOM 0 HA LYS B 112 1.638 13.076 -4.197 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.733 10.619 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.688 11.777 -6.406 1.00 0.00 H new ATOM 0 HG2 LYS B 112 3.293 13.534 -6.200 1.00 0.00 H new ATOM 0 HG3 LYS B 112 4.245 12.638 -5.033 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.242 12.666 -7.337 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.973 11.053 -6.706 1.00 0.00 H new ATOM 0 HE2 LYS B 112 2.931 10.811 -8.023 1.00 0.00 H new ATOM 0 HE3 LYS B 112 3.014 12.483 -8.541 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 3.834 10.995 -10.245 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 5.091 11.994 -9.692 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 5.010 10.374 -9.190 1.00 0.00 H new ATOM 1406 N GLU B 113 0.391 10.075 -3.766 1.00 0.00 N ATOM 1407 CA GLU B 113 -0.848 9.353 -3.524 1.00 0.00 C ATOM 1408 C GLU B 113 -1.670 10.089 -2.477 1.00 0.00 C ATOM 1409 O GLU B 113 -2.830 10.422 -2.700 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.558 7.936 -3.046 1.00 0.00 C ATOM 1411 CG GLU B 113 0.438 7.202 -3.923 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.013 7.095 -5.364 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.572 6.042 -5.729 1.00 0.00 O ATOM 1414 OE2 GLU B 113 0.190 8.054 -6.136 1.00 0.00 O ATOM 0 H GLU B 113 1.236 9.533 -3.585 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.408 9.297 -4.457 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.175 7.975 -2.026 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.490 7.372 -3.015 1.00 0.00 H new ATOM 0 HG2 GLU B 113 1.397 7.718 -3.885 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.599 6.201 -3.523 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.036 10.362 -1.345 1.00 0.00 N ATOM 1422 CA ILE B 114 -1.664 11.069 -0.241 1.00 0.00 C ATOM 1423 C ILE B 114 -2.182 12.447 -0.659 1.00 0.00 C ATOM 1424 O ILE B 114 -3.198 12.902 -0.153 1.00 0.00 O ATOM 1425 CB ILE B 114 -0.671 11.205 0.927 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -0.278 9.813 1.417 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -1.256 12.032 2.063 1.00 0.00 C ATOM 1428 CD1 ILE B 114 0.786 9.818 2.483 1.00 0.00 C ATOM 0 H ILE B 114 -0.067 10.097 -1.167 1.00 0.00 H new ATOM 0 HA ILE B 114 -2.526 10.483 0.078 1.00 0.00 H new ATOM 0 HB ILE B 114 0.216 11.730 0.573 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.165 9.312 1.805 1.00 0.00 H new ATOM 0 HG13 ILE B 114 0.074 9.226 0.569 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -0.528 12.107 2.871 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -1.499 13.030 1.699 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -2.161 11.551 2.434 1.00 0.00 H new ATOM 0 HD11 ILE B 114 1.010 8.793 2.778 1.00 0.00 H new ATOM 0 HD12 ILE B 114 1.689 10.289 2.094 1.00 0.00 H new ATOM 0 HD13 ILE B 114 0.430 10.376 3.349 1.00 0.00 H new ATOM 1440 N GLN B 115 -1.492 13.103 -1.584 1.00 0.00 N ATOM 1441 CA GLN B 115 -1.940 14.399 -2.088 1.00 0.00 C ATOM 1442 C GLN B 115 -3.238 14.244 -2.868 1.00 0.00 C ATOM 1443 O GLN B 115 -4.139 15.077 -2.777 1.00 0.00 O ATOM 1444 CB GLN B 115 -0.882 15.024 -2.975 1.00 0.00 C ATOM 1445 CG GLN B 115 0.491 15.033 -2.343 1.00 0.00 C ATOM 1446 CD GLN B 115 1.467 15.908 -3.097 1.00 0.00 C ATOM 1447 OE1 GLN B 115 1.227 16.077 -4.385 1.00 0.00 O flip ATOM 1448 NE2 GLN B 115 2.419 16.436 -2.527 1.00 0.00 N flip ATOM 0 H GLN B 115 -0.625 12.763 -2.000 1.00 0.00 H new ATOM 0 HA GLN B 115 -2.113 15.053 -1.234 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -0.838 14.479 -3.918 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -1.173 16.047 -3.212 1.00 0.00 H new ATOM 0 HG2 GLN B 115 0.412 15.384 -1.314 1.00 0.00 H new ATOM 0 HG3 GLN B 115 0.876 14.014 -2.303 1.00 0.00 H new ATOM 0 HE21 GLN B 115 2.568 16.279 -1.530 1.00 0.00 H new ATOM 0 HE22 GLN B 115 3.061 17.032 -3.051 1.00 0.00 H new ATOM 1457 N ALA B 116 -3.314 13.171 -3.642 1.00 0.00 N ATOM 1458 CA ALA B 116 -4.542 12.818 -4.341 1.00 0.00 C ATOM 1459 C ALA B 116 -5.637 12.517 -3.328 1.00 0.00 C ATOM 1460 O ALA B 116 -6.761 13.010 -3.428 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.309 11.610 -5.237 1.00 0.00 C ATOM 0 H ALA B 116 -2.538 12.528 -3.802 1.00 0.00 H new ATOM 0 HA ALA B 116 -4.852 13.657 -4.964 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.235 11.356 -5.754 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.537 11.844 -5.970 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -3.989 10.763 -4.630 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.274 11.723 -2.333 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.188 11.340 -1.269 1.00 0.00 C ATOM 1469 C LEU B 117 -6.606 12.562 -0.458 1.00 0.00 C ATOM 1470 O LEU B 117 -7.682 12.591 0.122 1.00 0.00 O ATOM 1471 CB LEU B 117 -5.523 10.308 -0.354 1.00 0.00 C ATOM 1472 CG LEU B 117 -4.861 9.128 -1.073 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.273 8.155 -0.071 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -5.842 8.415 -1.989 1.00 0.00 C ATOM 0 H LEU B 117 -4.339 11.327 -2.240 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.078 10.899 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -4.769 10.814 0.250 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.274 9.919 0.334 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.055 9.527 -1.690 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.807 7.324 -0.601 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.524 8.665 0.534 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -5.065 7.775 0.575 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.340 7.583 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.679 8.036 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.212 9.113 -2.740 1.00 0.00 H new ATOM 1486 N ASP B 118 -5.739 13.569 -0.433 1.00 0.00 N ATOM 1487 CA ASP B 118 -5.989 14.809 0.299 1.00 0.00 C ATOM 1488 C ASP B 118 -7.213 15.536 -0.253 1.00 0.00 C ATOM 1489 O ASP B 118 -7.947 16.189 0.489 1.00 0.00 O ATOM 1490 CB ASP B 118 -4.752 15.711 0.234 1.00 0.00 C ATOM 1491 CG ASP B 118 -4.977 17.079 0.844 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -4.778 17.234 2.066 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -5.332 18.013 0.098 1.00 0.00 O ATOM 0 H ASP B 118 -4.843 13.550 -0.919 1.00 0.00 H new ATOM 0 HA ASP B 118 -6.192 14.560 1.340 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -3.926 15.222 0.750 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -4.451 15.830 -0.807 1.00 0.00 H new ATOM 1498 N ALA B 119 -7.436 15.409 -1.555 1.00 0.00 N ATOM 1499 CA ALA B 119 -8.638 15.951 -2.177 1.00 0.00 C ATOM 1500 C ALA B 119 -9.866 15.227 -1.638 1.00 0.00 C ATOM 1501 O ALA B 119 -10.920 15.823 -1.391 1.00 0.00 O ATOM 1502 CB ALA B 119 -8.558 15.818 -3.688 1.00 0.00 C ATOM 0 H ALA B 119 -6.802 14.937 -2.200 1.00 0.00 H new ATOM 0 HA ALA B 119 -8.719 17.010 -1.934 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -9.463 16.227 -4.138 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -7.690 16.366 -4.056 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.463 14.766 -3.956 1.00 0.00 H new ATOM 1508 N GLU B 120 -9.716 13.931 -1.440 1.00 0.00 N ATOM 1509 CA GLU B 120 -10.752 13.136 -0.825 1.00 0.00 C ATOM 1510 C GLU B 120 -10.858 13.448 0.668 1.00 0.00 C ATOM 1511 O GLU B 120 -11.914 13.303 1.262 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.482 11.659 -1.049 1.00 0.00 C ATOM 1513 CG GLU B 120 -11.032 11.107 -2.357 1.00 0.00 C ATOM 1514 CD GLU B 120 -10.626 11.900 -3.578 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -9.537 11.640 -4.127 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -11.419 12.760 -4.018 1.00 0.00 O ATOM 0 H GLU B 120 -8.880 13.407 -1.699 1.00 0.00 H new ATOM 0 HA GLU B 120 -11.705 13.388 -1.290 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.405 11.492 -1.023 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -10.912 11.095 -0.222 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -10.694 10.078 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -12.120 11.080 -2.299 1.00 0.00 H new ATOM 1523 N ILE B 121 -9.766 13.864 1.284 1.00 0.00 N ATOM 1524 CA ILE B 121 -9.814 14.329 2.664 1.00 0.00 C ATOM 1525 C ILE B 121 -10.826 15.471 2.795 1.00 0.00 C ATOM 1526 O ILE B 121 -11.486 15.611 3.822 1.00 0.00 O ATOM 1527 CB ILE B 121 -8.411 14.753 3.182 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -7.762 13.602 3.960 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -8.481 15.998 4.052 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -7.550 12.346 3.146 1.00 0.00 C ATOM 0 H ILE B 121 -8.840 13.891 0.857 1.00 0.00 H new ATOM 0 HA ILE B 121 -10.140 13.499 3.291 1.00 0.00 H new ATOM 0 HB ILE B 121 -7.799 14.991 2.312 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -6.800 13.937 4.347 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -8.386 13.363 4.821 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -7.480 16.260 4.393 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -8.895 16.824 3.473 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -9.119 15.804 4.914 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -7.087 11.582 3.770 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -8.511 11.983 2.780 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -6.899 12.566 2.300 1.00 0.00 H new ATOM 1542 N ARG B 122 -10.977 16.250 1.728 1.00 0.00 N ATOM 1543 CA ARG B 122 -12.001 17.289 1.670 1.00 0.00 C ATOM 1544 C ARG B 122 -13.388 16.682 1.901 1.00 0.00 C ATOM 1545 O ARG B 122 -14.172 17.198 2.698 1.00 0.00 O ATOM 1546 CB ARG B 122 -11.954 17.994 0.313 1.00 0.00 C ATOM 1547 CG ARG B 122 -12.903 19.176 0.181 1.00 0.00 C ATOM 1548 CD ARG B 122 -12.827 19.785 -1.213 1.00 0.00 C ATOM 1549 NE ARG B 122 -11.458 20.159 -1.570 1.00 0.00 N ATOM 1550 CZ ARG B 122 -11.024 20.337 -2.818 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -11.860 20.215 -3.844 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -9.751 20.646 -3.036 1.00 0.00 N ATOM 0 H ARG B 122 -10.401 16.181 0.889 1.00 0.00 H new ATOM 0 HA ARG B 122 -11.805 18.019 2.455 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -10.936 18.340 0.133 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -12.187 17.269 -0.467 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -13.924 18.852 0.385 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -12.654 19.932 0.926 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -13.211 19.072 -1.942 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -13.468 20.665 -1.260 1.00 0.00 H new ATOM 0 HE ARG B 122 -10.789 20.293 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -12.840 19.984 -3.679 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -11.522 20.352 -4.796 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -9.109 20.746 -2.250 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -9.415 20.783 -3.989 1.00 0.00 H new ATOM 1566 N LYS B 123 -13.681 15.578 1.207 1.00 0.00 N ATOM 1567 CA LYS B 123 -14.964 14.885 1.392 1.00 0.00 C ATOM 1568 C LYS B 123 -15.047 14.285 2.795 1.00 0.00 C ATOM 1569 O LYS B 123 -16.107 14.275 3.421 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.169 13.782 0.335 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.459 12.468 0.644 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.948 11.783 -0.613 1.00 0.00 C ATOM 1573 CE LYS B 123 -15.070 11.307 -1.505 1.00 0.00 C ATOM 1574 NZ LYS B 123 -14.584 10.952 -2.866 1.00 0.00 N ATOM 0 H LYS B 123 -13.059 15.149 0.522 1.00 0.00 H new ATOM 0 HA LYS B 123 -15.758 15.622 1.269 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.237 13.588 0.234 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -14.819 14.151 -0.629 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -13.623 12.658 1.318 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.144 11.801 1.167 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.314 12.474 -1.168 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.325 10.934 -0.333 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.550 10.439 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -15.828 12.086 -1.582 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -15.395 10.860 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -13.948 11.698 -3.213 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -14.069 10.049 -2.826 1.00 0.00 H new ATOM 1588 N LEU B 124 -13.914 13.796 3.279 1.00 0.00 N ATOM 1589 CA LEU B 124 -13.831 13.189 4.594 1.00 0.00 C ATOM 1590 C LEU B 124 -14.128 14.197 5.701 1.00 0.00 C ATOM 1591 O LEU B 124 -14.994 13.960 6.537 1.00 0.00 O ATOM 1592 CB LEU B 124 -12.443 12.578 4.803 1.00 0.00 C ATOM 1593 CG LEU B 124 -12.138 11.331 3.967 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -10.707 10.873 4.197 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -13.104 10.219 4.314 1.00 0.00 C ATOM 0 H LEU B 124 -13.030 13.810 2.770 1.00 0.00 H new ATOM 0 HA LEU B 124 -14.586 12.405 4.646 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -11.694 13.337 4.578 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -12.332 12.323 5.857 1.00 0.00 H new ATOM 0 HG LEU B 124 -12.256 11.584 2.913 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -10.508 9.986 3.595 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -10.020 11.669 3.909 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -10.566 10.635 5.251 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -12.876 9.339 3.713 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -13.009 9.971 5.371 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -14.123 10.545 4.108 1.00 0.00 H new