USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=6 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+ -159:sc= 0.695 (180deg=-0.197) USER MOD Set 1.2: B 115 GLN : amide:sc= -0.36 K(o=0.33,f=-4) USER MOD Set 2.1: B 106 GLN : amide:sc= 0.239 K(o=1.1,f=-1) USER MOD Set 2.2: B 110 TYR OH : rot 65:sc= 0.867 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.938 K(o=-0.94,f=-1.6) USER MOD Single : A 22 GLN : amide:sc= -2.4! K(o=-2.4!,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= -0.975 K(o=-0.98,f=-0.32) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.003) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -176:sc= 1.21 (180deg=1.08) USER MOD Single : B 107 ASN : amide:sc= -0.693 K(o=-0.69,f=-1.8) USER MOD Single : B 112 LYS NZ :NH3+ 165:sc= -0.0368 (180deg=-0.264) USER MOD Single : B 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 246 N LEU A 16 15.206 6.383 4.907 1.00 0.00 N ATOM 247 CA LEU A 16 14.317 6.434 3.757 1.00 0.00 C ATOM 248 C LEU A 16 13.198 5.408 3.880 1.00 0.00 C ATOM 249 O LEU A 16 12.036 5.712 3.610 1.00 0.00 O ATOM 250 CB LEU A 16 15.118 6.179 2.485 1.00 0.00 C ATOM 251 CG LEU A 16 14.456 6.602 1.183 1.00 0.00 C ATOM 252 CD1 LEU A 16 14.017 8.060 1.255 1.00 0.00 C ATOM 253 CD2 LEU A 16 15.428 6.374 0.042 1.00 0.00 C ATOM 0 HA LEU A 16 13.863 7.424 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 16 16.072 6.699 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.340 5.113 2.427 1.00 0.00 H new ATOM 0 HG LEU A 16 13.562 6.003 1.012 1.00 0.00 H new ATOM 0 HD11 LEU A 16 13.545 8.345 0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 16 13.305 8.186 2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.886 8.693 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.963 6.674 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.328 6.966 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 16 15.692 5.318 -0.005 1.00 0.00 H new ATOM 265 N VAL A 17 13.555 4.192 4.288 1.00 0.00 N ATOM 266 CA VAL A 17 12.567 3.131 4.469 1.00 0.00 C ATOM 267 C VAL A 17 11.541 3.565 5.497 1.00 0.00 C ATOM 268 O VAL A 17 10.354 3.305 5.347 1.00 0.00 O ATOM 269 CB VAL A 17 13.206 1.782 4.898 1.00 0.00 C ATOM 270 CG1 VAL A 17 14.535 1.598 4.211 1.00 0.00 C ATOM 271 CG2 VAL A 17 13.366 1.666 6.409 1.00 0.00 C ATOM 0 H VAL A 17 14.515 3.918 4.498 1.00 0.00 H new ATOM 0 HA VAL A 17 12.089 2.964 3.504 1.00 0.00 H new ATOM 0 HB VAL A 17 12.525 0.988 4.591 1.00 0.00 H new ATOM 0 HG11 VAL A 17 14.975 0.649 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 17 14.389 1.597 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 17 15.203 2.414 4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 17 13.817 0.705 6.654 1.00 0.00 H new ATOM 0 HG22 VAL A 17 14.007 2.470 6.770 1.00 0.00 H new ATOM 0 HG23 VAL A 17 12.388 1.740 6.885 1.00 0.00 H new ATOM 281 N THR A 18 12.011 4.271 6.517 1.00 0.00 N ATOM 282 CA THR A 18 11.144 4.778 7.554 1.00 0.00 C ATOM 283 C THR A 18 10.102 5.707 6.944 1.00 0.00 C ATOM 284 O THR A 18 8.911 5.546 7.183 1.00 0.00 O ATOM 285 CB THR A 18 11.968 5.492 8.656 1.00 0.00 C ATOM 286 OG1 THR A 18 11.884 4.760 9.885 1.00 0.00 O ATOM 287 CG2 THR A 18 11.509 6.922 8.879 1.00 0.00 C ATOM 0 H THR A 18 12.996 4.503 6.642 1.00 0.00 H new ATOM 0 HA THR A 18 10.625 3.944 8.027 1.00 0.00 H new ATOM 0 HB THR A 18 13.003 5.526 8.315 1.00 0.00 H new ATOM 0 HG1 THR A 18 12.409 5.217 10.575 1.00 0.00 H new ATOM 0 HG21 THR A 18 12.115 7.381 9.660 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.619 7.488 7.954 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.462 6.925 9.184 1.00 0.00 H new ATOM 295 N GLU A 19 10.562 6.633 6.108 1.00 0.00 N ATOM 296 CA GLU A 19 9.690 7.590 5.444 1.00 0.00 C ATOM 297 C GLU A 19 8.643 6.864 4.618 1.00 0.00 C ATOM 298 O GLU A 19 7.472 7.246 4.586 1.00 0.00 O ATOM 299 CB GLU A 19 10.530 8.496 4.548 1.00 0.00 C ATOM 300 CG GLU A 19 11.601 9.251 5.320 1.00 0.00 C ATOM 301 CD GLU A 19 11.030 10.346 6.191 1.00 0.00 C ATOM 302 OE1 GLU A 19 10.994 10.178 7.426 1.00 0.00 O ATOM 303 OE2 GLU A 19 10.605 11.385 5.640 1.00 0.00 O ATOM 0 H GLU A 19 11.549 6.739 5.873 1.00 0.00 H new ATOM 0 HA GLU A 19 9.178 8.193 6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.003 7.895 3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.878 9.210 4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.157 8.550 5.943 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.312 9.685 4.617 1.00 0.00 H new ATOM 310 N ASN A 20 9.091 5.792 3.992 1.00 0.00 N ATOM 311 CA ASN A 20 8.276 4.998 3.094 1.00 0.00 C ATOM 312 C ASN A 20 7.220 4.198 3.864 1.00 0.00 C ATOM 313 O ASN A 20 6.065 4.121 3.448 1.00 0.00 O ATOM 314 CB ASN A 20 9.202 4.067 2.312 1.00 0.00 C ATOM 315 CG ASN A 20 8.560 3.431 1.098 1.00 0.00 C ATOM 316 OD1 ASN A 20 7.613 3.960 0.522 1.00 0.00 O ATOM 317 ND2 ASN A 20 9.101 2.294 0.690 1.00 0.00 N ATOM 0 H ASN A 20 10.044 5.444 4.095 1.00 0.00 H new ATOM 0 HA ASN A 20 7.738 5.653 2.409 1.00 0.00 H new ATOM 0 HB2 ASN A 20 10.079 4.630 1.993 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.554 3.279 2.978 1.00 0.00 H new ATOM 0 HD21 ASN A 20 8.732 1.821 -0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.887 1.891 1.200 1.00 0.00 H new ATOM 324 N GLU A 21 7.616 3.605 4.988 1.00 0.00 N ATOM 325 CA GLU A 21 6.703 2.811 5.804 1.00 0.00 C ATOM 326 C GLU A 21 5.597 3.655 6.426 1.00 0.00 C ATOM 327 O GLU A 21 4.479 3.173 6.629 1.00 0.00 O ATOM 328 CB GLU A 21 7.484 2.115 6.902 1.00 0.00 C ATOM 329 CG GLU A 21 8.586 1.243 6.354 1.00 0.00 C ATOM 330 CD GLU A 21 8.089 -0.081 5.816 1.00 0.00 C ATOM 331 OE1 GLU A 21 8.544 -0.491 4.727 1.00 0.00 O ATOM 332 OE2 GLU A 21 7.247 -0.723 6.477 1.00 0.00 O ATOM 0 H GLU A 21 8.566 3.660 5.355 1.00 0.00 H new ATOM 0 HA GLU A 21 6.229 2.080 5.149 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.913 2.862 7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.805 1.506 7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.103 1.780 5.559 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.317 1.056 7.140 1.00 0.00 H new ATOM 339 N GLN A 22 5.910 4.908 6.738 1.00 0.00 N ATOM 340 CA GLN A 22 4.950 5.790 7.400 1.00 0.00 C ATOM 341 C GLN A 22 3.703 5.971 6.554 1.00 0.00 C ATOM 342 O GLN A 22 2.606 5.550 6.923 1.00 0.00 O ATOM 343 CB GLN A 22 5.530 7.183 7.657 1.00 0.00 C ATOM 344 CG GLN A 22 6.918 7.195 8.276 1.00 0.00 C ATOM 345 CD GLN A 22 7.428 8.600 8.510 1.00 0.00 C ATOM 346 OE1 GLN A 22 6.655 9.517 8.784 1.00 0.00 O ATOM 347 NE2 GLN A 22 8.728 8.781 8.389 1.00 0.00 N ATOM 0 H GLN A 22 6.816 5.336 6.545 1.00 0.00 H new ATOM 0 HA GLN A 22 4.709 5.310 8.349 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.565 7.726 6.712 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.851 7.728 8.313 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.896 6.656 9.223 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.610 6.663 7.623 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.334 7.993 8.161 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.128 9.709 8.524 1.00 0.00 H new ATOM 356 N LEU A 23 3.892 6.587 5.402 1.00 0.00 N ATOM 357 CA LEU A 23 2.779 7.084 4.619 1.00 0.00 C ATOM 358 C LEU A 23 2.101 5.992 3.797 1.00 0.00 C ATOM 359 O LEU A 23 0.954 6.157 3.396 1.00 0.00 O ATOM 360 CB LEU A 23 3.222 8.274 3.753 1.00 0.00 C ATOM 361 CG LEU A 23 4.010 7.973 2.477 1.00 0.00 C ATOM 362 CD1 LEU A 23 4.546 9.264 1.893 1.00 0.00 C ATOM 363 CD2 LEU A 23 5.151 6.999 2.711 1.00 0.00 C ATOM 0 H LEU A 23 4.809 6.755 4.988 1.00 0.00 H new ATOM 0 HA LEU A 23 2.019 7.437 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.330 8.834 3.472 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.829 8.933 4.374 1.00 0.00 H new ATOM 0 HG LEU A 23 3.323 7.499 1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.107 9.047 0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.715 9.929 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.202 9.746 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.676 6.821 1.772 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.844 7.419 3.440 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.753 6.057 3.088 1.00 0.00 H new ATOM 375 N GLN A 24 2.780 4.869 3.566 1.00 0.00 N ATOM 376 CA GLN A 24 2.140 3.751 2.874 1.00 0.00 C ATOM 377 C GLN A 24 1.053 3.149 3.759 1.00 0.00 C ATOM 378 O GLN A 24 0.050 2.629 3.271 1.00 0.00 O ATOM 379 CB GLN A 24 3.150 2.676 2.466 1.00 0.00 C ATOM 380 CG GLN A 24 3.842 1.994 3.630 1.00 0.00 C ATOM 381 CD GLN A 24 4.765 0.884 3.176 1.00 0.00 C ATOM 382 OE1 GLN A 24 4.366 -0.277 3.094 1.00 0.00 O ATOM 383 NE2 GLN A 24 5.998 1.236 2.862 1.00 0.00 N ATOM 0 H GLN A 24 3.750 4.710 3.840 1.00 0.00 H new ATOM 0 HA GLN A 24 1.692 4.138 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.638 1.921 1.870 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.906 3.129 1.825 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.413 2.732 4.193 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.092 1.586 4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.287 2.211 2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.662 0.533 2.536 1.00 0.00 H new ATOM 392 N ARG A 25 1.256 3.248 5.070 1.00 0.00 N ATOM 393 CA ARG A 25 0.258 2.842 6.033 1.00 0.00 C ATOM 394 C ARG A 25 -0.935 3.783 5.938 1.00 0.00 C ATOM 395 O ARG A 25 -2.086 3.359 5.937 1.00 0.00 O ATOM 396 CB ARG A 25 0.863 2.892 7.438 1.00 0.00 C ATOM 397 CG ARG A 25 -0.120 3.350 8.491 1.00 0.00 C ATOM 398 CD ARG A 25 0.582 3.875 9.733 1.00 0.00 C ATOM 399 NE ARG A 25 -0.373 4.329 10.739 1.00 0.00 N ATOM 400 CZ ARG A 25 -0.088 5.202 11.706 1.00 0.00 C ATOM 401 NH1 ARG A 25 1.141 5.696 11.823 1.00 0.00 N ATOM 402 NH2 ARG A 25 -1.034 5.577 12.558 1.00 0.00 N ATOM 0 H ARG A 25 2.114 3.611 5.485 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.072 1.824 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.235 1.902 7.703 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.721 3.564 7.434 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.757 4.131 8.077 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.771 2.520 8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.211 3.091 10.155 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.241 4.699 9.458 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.321 3.954 10.700 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.871 5.407 11.171 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.354 6.363 12.564 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.977 5.198 12.472 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.818 6.245 13.298 1.00 0.00 H new ATOM 416 N LEU A 26 -0.628 5.067 5.835 1.00 0.00 N ATOM 417 CA LEU A 26 -1.638 6.110 5.757 1.00 0.00 C ATOM 418 C LEU A 26 -2.446 5.960 4.473 1.00 0.00 C ATOM 419 O LEU A 26 -3.655 6.197 4.450 1.00 0.00 O ATOM 420 CB LEU A 26 -0.943 7.472 5.826 1.00 0.00 C ATOM 421 CG LEU A 26 0.005 7.621 7.023 1.00 0.00 C ATOM 422 CD1 LEU A 26 0.818 8.900 6.931 1.00 0.00 C ATOM 423 CD2 LEU A 26 -0.776 7.583 8.326 1.00 0.00 C ATOM 0 H LEU A 26 0.330 5.415 5.803 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.333 6.027 6.592 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.380 7.630 4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.700 8.254 5.874 1.00 0.00 H new ATOM 0 HG LEU A 26 0.700 6.782 7.004 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.479 8.974 7.795 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.414 8.888 6.018 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.146 9.758 6.914 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.089 7.690 9.165 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.498 8.400 8.342 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.302 6.632 8.407 1.00 0.00 H new ATOM 435 N ILE A 27 -1.765 5.540 3.415 1.00 0.00 N ATOM 436 CA ILE A 27 -2.414 5.218 2.154 1.00 0.00 C ATOM 437 C ILE A 27 -3.376 4.057 2.323 1.00 0.00 C ATOM 438 O ILE A 27 -4.546 4.170 1.983 1.00 0.00 O ATOM 439 CB ILE A 27 -1.385 4.848 1.074 1.00 0.00 C ATOM 440 CG1 ILE A 27 -0.543 6.058 0.713 1.00 0.00 C ATOM 441 CG2 ILE A 27 -2.062 4.286 -0.167 1.00 0.00 C ATOM 442 CD1 ILE A 27 0.573 5.719 -0.233 1.00 0.00 C ATOM 0 H ILE A 27 -0.753 5.414 3.408 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.960 6.108 1.841 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.736 4.073 1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.180 6.818 0.261 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.126 6.491 1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.306 4.034 -0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.622 3.390 0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.743 5.031 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.144 6.619 -0.459 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.228 4.979 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.158 5.312 -1.155 1.00 0.00 H new ATOM 454 N THR A 28 -2.871 2.948 2.860 1.00 0.00 N ATOM 455 CA THR A 28 -3.676 1.737 3.038 1.00 0.00 C ATOM 456 C THR A 28 -4.974 2.032 3.808 1.00 0.00 C ATOM 457 O THR A 28 -5.982 1.351 3.616 1.00 0.00 O ATOM 458 CB THR A 28 -2.878 0.610 3.753 1.00 0.00 C ATOM 459 OG1 THR A 28 -3.238 -0.668 3.211 1.00 0.00 O ATOM 460 CG2 THR A 28 -3.139 0.594 5.254 1.00 0.00 C ATOM 0 H THR A 28 -1.907 2.861 3.181 1.00 0.00 H new ATOM 0 HA THR A 28 -3.936 1.387 2.039 1.00 0.00 H new ATOM 0 HB THR A 28 -1.820 0.810 3.586 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.729 -1.371 3.666 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.562 -0.208 5.715 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.841 1.550 5.685 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.201 0.429 5.437 1.00 0.00 H new ATOM 468 N GLN A 29 -4.942 3.056 4.665 1.00 0.00 N ATOM 469 CA GLN A 29 -6.123 3.480 5.414 1.00 0.00 C ATOM 470 C GLN A 29 -7.166 4.053 4.469 1.00 0.00 C ATOM 471 O GLN A 29 -8.309 3.602 4.424 1.00 0.00 O ATOM 472 CB GLN A 29 -5.748 4.553 6.436 1.00 0.00 C ATOM 473 CG GLN A 29 -4.677 4.127 7.418 1.00 0.00 C ATOM 474 CD GLN A 29 -5.162 3.073 8.391 1.00 0.00 C ATOM 475 OE1 GLN A 29 -5.677 3.392 9.464 1.00 0.00 O ATOM 476 NE2 GLN A 29 -4.998 1.812 8.031 1.00 0.00 N ATOM 0 H GLN A 29 -4.106 3.608 4.856 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.528 2.609 5.928 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.406 5.441 5.905 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.642 4.838 6.991 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.819 3.741 6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.333 4.999 7.975 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.567 1.590 7.134 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.302 1.061 8.650 1.00 0.00 H new ATOM 485 N LYS A 30 -6.748 5.059 3.721 1.00 0.00 N ATOM 486 CA LYS A 30 -7.618 5.722 2.758 1.00 0.00 C ATOM 487 C LYS A 30 -8.041 4.741 1.666 1.00 0.00 C ATOM 488 O LYS A 30 -9.194 4.729 1.237 1.00 0.00 O ATOM 489 CB LYS A 30 -6.893 6.917 2.127 1.00 0.00 C ATOM 490 CG LYS A 30 -6.161 7.807 3.128 1.00 0.00 C ATOM 491 CD LYS A 30 -7.115 8.490 4.095 1.00 0.00 C ATOM 492 CE LYS A 30 -6.368 9.338 5.111 1.00 0.00 C ATOM 493 NZ LYS A 30 -7.294 10.117 5.976 1.00 0.00 N ATOM 0 H LYS A 30 -5.802 5.440 3.761 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.506 6.078 3.280 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.175 6.546 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.619 7.522 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.445 7.207 3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -5.590 8.563 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.811 9.117 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.709 7.738 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.746 8.694 5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.698 10.021 4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.743 10.681 6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.870 10.751 5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.917 9.465 6.494 1.00 0.00 H new ATOM 507 N GLU A 31 -7.091 3.914 1.245 1.00 0.00 N ATOM 508 CA GLU A 31 -7.302 2.926 0.192 1.00 0.00 C ATOM 509 C GLU A 31 -8.497 2.032 0.469 1.00 0.00 C ATOM 510 O GLU A 31 -9.426 1.981 -0.331 1.00 0.00 O ATOM 511 CB GLU A 31 -6.048 2.072 0.028 1.00 0.00 C ATOM 512 CG GLU A 31 -5.037 2.665 -0.933 1.00 0.00 C ATOM 513 CD GLU A 31 -5.238 2.175 -2.347 1.00 0.00 C ATOM 514 OE1 GLU A 31 -4.277 1.637 -2.932 1.00 0.00 O ATOM 515 OE2 GLU A 31 -6.364 2.286 -2.872 1.00 0.00 O ATOM 0 H GLU A 31 -6.145 3.910 1.627 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.509 3.471 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.578 1.940 1.002 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.336 1.081 -0.324 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.113 3.752 -0.913 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.030 2.410 -0.602 1.00 0.00 H new ATOM 522 N GLU A 32 -8.480 1.336 1.602 1.00 0.00 N ATOM 523 CA GLU A 32 -9.553 0.401 1.929 1.00 0.00 C ATOM 524 C GLU A 32 -10.914 1.087 1.893 1.00 0.00 C ATOM 525 O GLU A 32 -11.905 0.480 1.501 1.00 0.00 O ATOM 526 CB GLU A 32 -9.326 -0.259 3.293 1.00 0.00 C ATOM 527 CG GLU A 32 -8.851 0.695 4.376 1.00 0.00 C ATOM 528 CD GLU A 32 -8.881 0.074 5.752 1.00 0.00 C ATOM 529 OE1 GLU A 32 -8.056 -0.823 6.021 1.00 0.00 O ATOM 530 OE2 GLU A 32 -9.725 0.492 6.574 1.00 0.00 O ATOM 0 H GLU A 32 -7.743 1.400 2.304 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.541 -0.380 1.168 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.256 -0.725 3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.592 -1.057 3.180 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.835 1.019 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.478 1.586 4.370 1.00 0.00 H new ATOM 537 N LYS A 33 -10.954 2.358 2.265 1.00 0.00 N ATOM 538 CA LYS A 33 -12.202 3.105 2.246 1.00 0.00 C ATOM 539 C LYS A 33 -12.615 3.416 0.806 1.00 0.00 C ATOM 540 O LYS A 33 -13.751 3.158 0.399 1.00 0.00 O ATOM 541 CB LYS A 33 -12.061 4.412 3.033 1.00 0.00 C ATOM 542 CG LYS A 33 -11.472 4.255 4.428 1.00 0.00 C ATOM 543 CD LYS A 33 -12.277 3.296 5.290 1.00 0.00 C ATOM 544 CE LYS A 33 -11.819 3.342 6.740 1.00 0.00 C ATOM 545 NZ LYS A 33 -10.363 3.067 6.884 1.00 0.00 N ATOM 0 H LYS A 33 -10.143 2.890 2.581 1.00 0.00 H new ATOM 0 HA LYS A 33 -12.971 2.491 2.715 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.433 5.097 2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -13.043 4.876 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.446 3.895 4.348 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.431 5.230 4.914 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -13.335 3.552 5.232 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.172 2.282 4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -12.044 4.323 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.383 2.611 7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.112 3.042 7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.138 2.149 6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.820 3.817 6.411 1.00 0.00 H new ATOM 559 N ILE A 34 -11.678 3.955 0.033 1.00 0.00 N ATOM 560 CA ILE A 34 -11.959 4.397 -1.329 1.00 0.00 C ATOM 561 C ILE A 34 -12.229 3.225 -2.269 1.00 0.00 C ATOM 562 O ILE A 34 -13.024 3.345 -3.196 1.00 0.00 O ATOM 563 CB ILE A 34 -10.811 5.269 -1.885 1.00 0.00 C ATOM 564 CG1 ILE A 34 -10.687 6.536 -1.053 1.00 0.00 C ATOM 565 CG2 ILE A 34 -11.059 5.622 -3.340 1.00 0.00 C ATOM 566 CD1 ILE A 34 -9.315 7.170 -1.124 1.00 0.00 C ATOM 0 H ILE A 34 -10.712 4.097 0.328 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.865 5.001 -1.279 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.881 4.704 -1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.431 7.258 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.918 6.303 -0.014 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -10.238 6.236 -3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -11.123 4.708 -3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.994 6.176 -3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.297 8.069 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.569 6.465 -0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.089 7.434 -2.157 1.00 0.00 H new ATOM 578 N ARG A 35 -11.588 2.094 -2.022 1.00 0.00 N ATOM 579 CA ARG A 35 -11.788 0.907 -2.850 1.00 0.00 C ATOM 580 C ARG A 35 -13.227 0.427 -2.773 1.00 0.00 C ATOM 581 O ARG A 35 -13.791 -0.050 -3.757 1.00 0.00 O ATOM 582 CB ARG A 35 -10.832 -0.205 -2.436 1.00 0.00 C ATOM 583 CG ARG A 35 -9.382 0.162 -2.709 1.00 0.00 C ATOM 584 CD ARG A 35 -8.421 -0.979 -2.440 1.00 0.00 C ATOM 585 NE ARG A 35 -7.040 -0.575 -2.710 1.00 0.00 N ATOM 586 CZ ARG A 35 -6.073 -1.404 -3.104 1.00 0.00 C ATOM 587 NH1 ARG A 35 -6.334 -2.686 -3.314 1.00 0.00 N ATOM 588 NH2 ARG A 35 -4.846 -0.942 -3.311 1.00 0.00 N ATOM 0 H ARG A 35 -10.925 1.969 -1.257 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.575 1.178 -3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.959 -0.416 -1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -11.083 -1.119 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.282 0.476 -3.748 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.106 1.016 -2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.514 -1.301 -1.403 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.682 -1.834 -3.063 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.801 0.409 -2.588 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.279 -3.044 -3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.590 -3.315 -3.615 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.643 0.047 -3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.106 -1.576 -3.612 1.00 0.00 H new ATOM 602 N VAL A 36 -13.822 0.578 -1.606 1.00 0.00 N ATOM 603 CA VAL A 36 -15.227 0.258 -1.418 1.00 0.00 C ATOM 604 C VAL A 36 -16.087 1.250 -2.194 1.00 0.00 C ATOM 605 O VAL A 36 -17.134 0.902 -2.739 1.00 0.00 O ATOM 606 CB VAL A 36 -15.582 0.289 0.074 1.00 0.00 C ATOM 607 CG1 VAL A 36 -17.004 -0.193 0.315 1.00 0.00 C ATOM 608 CG2 VAL A 36 -14.578 -0.552 0.841 1.00 0.00 C ATOM 0 H VAL A 36 -13.353 0.922 -0.768 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.420 -0.746 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 36 -15.533 1.318 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -17.224 -0.159 1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -17.702 0.451 -0.220 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -17.107 -1.217 -0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -14.824 -0.534 1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.611 -1.579 0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.577 -0.147 0.694 1.00 0.00 H new ATOM 1223 N VAL B 103 12.624 3.656 -2.997 1.00 0.00 N ATOM 1224 CA VAL B 103 12.065 4.024 -1.698 1.00 0.00 C ATOM 1225 C VAL B 103 11.922 5.546 -1.582 1.00 0.00 C ATOM 1226 O VAL B 103 10.920 6.040 -1.070 1.00 0.00 O ATOM 1227 CB VAL B 103 12.923 3.481 -0.533 1.00 0.00 C ATOM 1228 CG1 VAL B 103 12.281 3.744 0.810 1.00 0.00 C ATOM 1229 CG2 VAL B 103 13.176 1.997 -0.684 1.00 0.00 C ATOM 0 HA VAL B 103 11.077 3.568 -1.628 1.00 0.00 H new ATOM 0 HB VAL B 103 13.873 4.014 -0.574 1.00 0.00 H new ATOM 0 HG11 VAL B 103 12.917 3.346 1.601 1.00 0.00 H new ATOM 0 HG12 VAL B 103 12.157 4.818 0.950 1.00 0.00 H new ATOM 0 HG13 VAL B 103 11.306 3.258 0.849 1.00 0.00 H new ATOM 0 HG21 VAL B 103 13.782 1.644 0.151 1.00 0.00 H new ATOM 0 HG22 VAL B 103 12.225 1.465 -0.692 1.00 0.00 H new ATOM 0 HG23 VAL B 103 13.704 1.811 -1.620 1.00 0.00 H new ATOM 1239 N GLU B 104 12.917 6.287 -2.072 1.00 0.00 N ATOM 1240 CA GLU B 104 12.843 7.752 -2.066 1.00 0.00 C ATOM 1241 C GLU B 104 11.740 8.278 -2.980 1.00 0.00 C ATOM 1242 O GLU B 104 10.998 9.180 -2.592 1.00 0.00 O ATOM 1243 CB GLU B 104 14.185 8.397 -2.425 1.00 0.00 C ATOM 1244 CG GLU B 104 15.008 7.610 -3.423 1.00 0.00 C ATOM 1245 CD GLU B 104 16.265 8.338 -3.840 1.00 0.00 C ATOM 1246 OE1 GLU B 104 17.286 8.227 -3.130 1.00 0.00 O ATOM 1247 OE2 GLU B 104 16.238 9.029 -4.882 1.00 0.00 O ATOM 0 H GLU B 104 13.773 5.905 -2.473 1.00 0.00 H new ATOM 0 HA GLU B 104 12.594 8.036 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU B 104 14.000 9.392 -2.829 1.00 0.00 H new ATOM 0 HB3 GLU B 104 14.768 8.527 -1.513 1.00 0.00 H new ATOM 0 HG2 GLU B 104 15.277 6.647 -2.988 1.00 0.00 H new ATOM 0 HG3 GLU B 104 14.402 7.403 -4.305 1.00 0.00 H new ATOM 1254 N VAL B 105 11.622 7.731 -4.187 1.00 0.00 N ATOM 1255 CA VAL B 105 10.524 8.129 -5.062 1.00 0.00 C ATOM 1256 C VAL B 105 9.187 7.716 -4.453 1.00 0.00 C ATOM 1257 O VAL B 105 8.238 8.486 -4.478 1.00 0.00 O ATOM 1258 CB VAL B 105 10.670 7.605 -6.521 1.00 0.00 C ATOM 1259 CG1 VAL B 105 11.394 6.280 -6.578 1.00 0.00 C ATOM 1260 CG2 VAL B 105 9.325 7.470 -7.206 1.00 0.00 C ATOM 0 H VAL B 105 12.254 7.030 -4.574 1.00 0.00 H new ATOM 0 HA VAL B 105 10.561 9.216 -5.138 1.00 0.00 H new ATOM 0 HB VAL B 105 11.264 8.350 -7.050 1.00 0.00 H new ATOM 0 HG11 VAL B 105 11.473 5.953 -7.615 1.00 0.00 H new ATOM 0 HG12 VAL B 105 12.393 6.393 -6.156 1.00 0.00 H new ATOM 0 HG13 VAL B 105 10.839 5.537 -6.004 1.00 0.00 H new ATOM 0 HG21 VAL B 105 9.469 7.102 -8.222 1.00 0.00 H new ATOM 0 HG22 VAL B 105 8.703 6.768 -6.651 1.00 0.00 H new ATOM 0 HG23 VAL B 105 8.834 8.443 -7.239 1.00 0.00 H new ATOM 1270 N GLN B 106 9.133 6.528 -3.861 1.00 0.00 N ATOM 1271 CA GLN B 106 7.920 6.068 -3.185 1.00 0.00 C ATOM 1272 C GLN B 106 7.551 7.015 -2.046 1.00 0.00 C ATOM 1273 O GLN B 106 6.389 7.371 -1.891 1.00 0.00 O ATOM 1274 CB GLN B 106 8.098 4.640 -2.657 1.00 0.00 C ATOM 1275 CG GLN B 106 8.271 3.603 -3.754 1.00 0.00 C ATOM 1276 CD GLN B 106 7.064 3.482 -4.662 1.00 0.00 C ATOM 1277 OE1 GLN B 106 6.182 2.658 -4.431 1.00 0.00 O ATOM 1278 NE2 GLN B 106 7.017 4.295 -5.705 1.00 0.00 N ATOM 0 H GLN B 106 9.909 5.867 -3.834 1.00 0.00 H new ATOM 0 HA GLN B 106 7.107 6.064 -3.911 1.00 0.00 H new ATOM 0 HB2 GLN B 106 8.967 4.610 -2.000 1.00 0.00 H new ATOM 0 HB3 GLN B 106 7.231 4.375 -2.051 1.00 0.00 H new ATOM 0 HG2 GLN B 106 9.144 3.861 -4.354 1.00 0.00 H new ATOM 0 HG3 GLN B 106 8.473 2.633 -3.299 1.00 0.00 H new ATOM 0 HE21 GLN B 106 7.769 4.966 -5.863 1.00 0.00 H new ATOM 0 HE22 GLN B 106 6.229 4.251 -6.351 1.00 0.00 H new ATOM 1287 N ASN B 107 8.556 7.434 -1.275 1.00 0.00 N ATOM 1288 CA ASN B 107 8.371 8.418 -0.202 1.00 0.00 C ATOM 1289 C ASN B 107 7.628 9.660 -0.719 1.00 0.00 C ATOM 1290 O ASN B 107 6.771 10.223 -0.035 1.00 0.00 O ATOM 1291 CB ASN B 107 9.738 8.814 0.376 1.00 0.00 C ATOM 1292 CG ASN B 107 9.645 9.875 1.455 1.00 0.00 C ATOM 1293 OD1 ASN B 107 8.661 9.955 2.192 1.00 0.00 O ATOM 1294 ND2 ASN B 107 10.678 10.698 1.562 1.00 0.00 N ATOM 0 H ASN B 107 9.516 7.104 -1.374 1.00 0.00 H new ATOM 0 HA ASN B 107 7.765 7.968 0.584 1.00 0.00 H new ATOM 0 HB2 ASN B 107 10.222 7.928 0.787 1.00 0.00 H new ATOM 0 HB3 ASN B 107 10.374 9.179 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN B 107 10.676 11.429 2.273 1.00 0.00 H new ATOM 0 HD22 ASN B 107 11.475 10.600 0.933 1.00 0.00 H new ATOM 1301 N ARG B 108 7.942 10.066 -1.941 1.00 0.00 N ATOM 1302 CA ARG B 108 7.316 11.230 -2.550 1.00 0.00 C ATOM 1303 C ARG B 108 5.975 10.869 -3.189 1.00 0.00 C ATOM 1304 O ARG B 108 4.954 11.497 -2.910 1.00 0.00 O ATOM 1305 CB ARG B 108 8.245 11.825 -3.602 1.00 0.00 C ATOM 1306 CG ARG B 108 9.565 12.319 -3.036 1.00 0.00 C ATOM 1307 CD ARG B 108 10.440 12.932 -4.116 1.00 0.00 C ATOM 1308 NE ARG B 108 10.666 12.009 -5.231 1.00 0.00 N ATOM 1309 CZ ARG B 108 11.849 11.472 -5.533 1.00 0.00 C ATOM 1310 NH1 ARG B 108 12.914 11.728 -4.783 1.00 0.00 N ATOM 1311 NH2 ARG B 108 11.965 10.679 -6.591 1.00 0.00 N ATOM 0 H ARG B 108 8.631 9.603 -2.533 1.00 0.00 H new ATOM 0 HA ARG B 108 7.131 11.964 -1.766 1.00 0.00 H new ATOM 0 HB2 ARG B 108 8.445 11.073 -4.365 1.00 0.00 H new ATOM 0 HB3 ARG B 108 7.738 12.654 -4.096 1.00 0.00 H new ATOM 0 HG2 ARG B 108 9.374 13.058 -2.258 1.00 0.00 H new ATOM 0 HG3 ARG B 108 10.093 11.490 -2.566 1.00 0.00 H new ATOM 0 HD2 ARG B 108 9.971 13.842 -4.489 1.00 0.00 H new ATOM 0 HD3 ARG B 108 11.399 13.221 -3.685 1.00 0.00 H new ATOM 0 HE ARG B 108 9.867 11.761 -5.814 1.00 0.00 H new ATOM 0 HH11 ARG B 108 12.831 12.339 -3.970 1.00 0.00 H new ATOM 0 HH12 ARG B 108 13.816 11.314 -5.020 1.00 0.00 H new ATOM 0 HH21 ARG B 108 11.150 10.481 -7.172 1.00 0.00 H new ATOM 0 HH22 ARG B 108 12.869 10.268 -6.823 1.00 0.00 H new ATOM 1325 N VAL B 109 5.993 9.857 -4.051 1.00 0.00 N ATOM 1326 CA VAL B 109 4.800 9.420 -4.772 1.00 0.00 C ATOM 1327 C VAL B 109 3.674 9.063 -3.817 1.00 0.00 C ATOM 1328 O VAL B 109 2.533 9.463 -4.023 1.00 0.00 O ATOM 1329 CB VAL B 109 5.094 8.206 -5.677 1.00 0.00 C ATOM 1330 CG1 VAL B 109 3.839 7.753 -6.411 1.00 0.00 C ATOM 1331 CG2 VAL B 109 6.196 8.544 -6.664 1.00 0.00 C ATOM 0 H VAL B 109 6.831 9.318 -4.270 1.00 0.00 H new ATOM 0 HA VAL B 109 4.491 10.260 -5.394 1.00 0.00 H new ATOM 0 HB VAL B 109 5.428 7.382 -5.046 1.00 0.00 H new ATOM 0 HG11 VAL B 109 4.076 6.896 -7.042 1.00 0.00 H new ATOM 0 HG12 VAL B 109 3.076 7.470 -5.686 1.00 0.00 H new ATOM 0 HG13 VAL B 109 3.466 8.568 -7.031 1.00 0.00 H new ATOM 0 HG21 VAL B 109 6.395 7.680 -7.297 1.00 0.00 H new ATOM 0 HG22 VAL B 109 5.884 9.384 -7.284 1.00 0.00 H new ATOM 0 HG23 VAL B 109 7.102 8.811 -6.120 1.00 0.00 H new ATOM 1341 N TYR B 110 4.003 8.324 -2.768 1.00 0.00 N ATOM 1342 CA TYR B 110 3.013 7.921 -1.780 1.00 0.00 C ATOM 1343 C TYR B 110 2.398 9.137 -1.094 1.00 0.00 C ATOM 1344 O TYR B 110 1.206 9.142 -0.784 1.00 0.00 O ATOM 1345 CB TYR B 110 3.626 6.983 -0.740 1.00 0.00 C ATOM 1346 CG TYR B 110 3.866 5.564 -1.223 1.00 0.00 C ATOM 1347 CD1 TYR B 110 3.457 5.144 -2.486 1.00 0.00 C ATOM 1348 CD2 TYR B 110 4.494 4.639 -0.399 1.00 0.00 C ATOM 1349 CE1 TYR B 110 3.664 3.844 -2.906 1.00 0.00 C ATOM 1350 CE2 TYR B 110 4.707 3.339 -0.815 1.00 0.00 C ATOM 1351 CZ TYR B 110 4.293 2.946 -2.067 1.00 0.00 C ATOM 1352 OH TYR B 110 4.506 1.651 -2.485 1.00 0.00 O ATOM 0 H TYR B 110 4.948 7.991 -2.579 1.00 0.00 H new ATOM 0 HA TYR B 110 2.223 7.385 -2.306 1.00 0.00 H new ATOM 0 HB2 TYR B 110 4.575 7.403 -0.407 1.00 0.00 H new ATOM 0 HB3 TYR B 110 2.970 6.949 0.130 1.00 0.00 H new ATOM 0 HD1 TYR B 110 2.970 5.845 -3.148 1.00 0.00 H new ATOM 0 HD2 TYR B 110 4.822 4.941 0.585 1.00 0.00 H new ATOM 0 HE1 TYR B 110 3.335 3.532 -3.886 1.00 0.00 H new ATOM 0 HE2 TYR B 110 5.197 2.634 -0.160 1.00 0.00 H new ATOM 0 HH TYR B 110 5.122 1.650 -3.247 1.00 0.00 H new ATOM 1362 N LYS B 111 3.207 10.169 -0.862 1.00 0.00 N ATOM 1363 CA LYS B 111 2.695 11.426 -0.326 1.00 0.00 C ATOM 1364 C LYS B 111 1.676 12.020 -1.292 1.00 0.00 C ATOM 1365 O LYS B 111 0.605 12.471 -0.885 1.00 0.00 O ATOM 1366 CB LYS B 111 3.839 12.418 -0.089 1.00 0.00 C ATOM 1367 CG LYS B 111 3.373 13.793 0.368 1.00 0.00 C ATOM 1368 CD LYS B 111 4.544 14.745 0.556 1.00 0.00 C ATOM 1369 CE LYS B 111 4.077 16.147 0.920 1.00 0.00 C ATOM 1370 NZ LYS B 111 3.289 16.783 -0.172 1.00 0.00 N ATOM 0 H LYS B 111 4.212 10.159 -1.036 1.00 0.00 H new ATOM 0 HA LYS B 111 2.210 11.228 0.630 1.00 0.00 H new ATOM 0 HB2 LYS B 111 4.516 12.006 0.660 1.00 0.00 H new ATOM 0 HB3 LYS B 111 4.411 12.526 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS B 111 2.681 14.206 -0.366 1.00 0.00 H new ATOM 0 HG3 LYS B 111 2.825 13.699 1.305 1.00 0.00 H new ATOM 0 HD2 LYS B 111 5.200 14.365 1.339 1.00 0.00 H new ATOM 0 HD3 LYS B 111 5.132 14.784 -0.361 1.00 0.00 H new ATOM 0 HE2 LYS B 111 3.470 16.102 1.824 1.00 0.00 H new ATOM 0 HE3 LYS B 111 4.943 16.768 1.149 1.00 0.00 H new ATOM 0 HZ1 LYS B 111 3.296 17.816 -0.049 1.00 0.00 H new ATOM 0 HZ2 LYS B 111 3.711 16.541 -1.091 1.00 0.00 H new ATOM 0 HZ3 LYS B 111 2.309 16.437 -0.139 1.00 0.00 H new ATOM 1384 N LYS B 112 2.021 11.987 -2.572 1.00 0.00 N ATOM 1385 CA LYS B 112 1.158 12.503 -3.625 1.00 0.00 C ATOM 1386 C LYS B 112 -0.121 11.674 -3.737 1.00 0.00 C ATOM 1387 O LYS B 112 -1.188 12.206 -4.054 1.00 0.00 O ATOM 1388 CB LYS B 112 1.918 12.506 -4.954 1.00 0.00 C ATOM 1389 CG LYS B 112 3.218 13.295 -4.896 1.00 0.00 C ATOM 1390 CD LYS B 112 4.121 13.001 -6.084 1.00 0.00 C ATOM 1391 CE LYS B 112 3.568 13.569 -7.378 1.00 0.00 C ATOM 1392 NZ LYS B 112 3.510 15.054 -7.355 1.00 0.00 N ATOM 0 H LYS B 112 2.904 11.603 -2.909 1.00 0.00 H new ATOM 0 HA LYS B 112 0.870 13.524 -3.376 1.00 0.00 H new ATOM 0 HB2 LYS B 112 2.136 11.478 -5.243 1.00 0.00 H new ATOM 0 HB3 LYS B 112 1.279 12.927 -5.730 1.00 0.00 H new ATOM 0 HG2 LYS B 112 2.993 14.361 -4.868 1.00 0.00 H new ATOM 0 HG3 LYS B 112 3.746 13.056 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS B 112 5.110 13.420 -5.899 1.00 0.00 H new ATOM 0 HD3 LYS B 112 4.245 11.923 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS B 112 4.190 13.243 -8.212 1.00 0.00 H new ATOM 0 HE3 LYS B 112 2.569 13.170 -7.551 1.00 0.00 H new ATOM 0 HZ1 LYS B 112 3.374 15.411 -8.322 1.00 0.00 H new ATOM 0 HZ2 LYS B 112 2.716 15.361 -6.758 1.00 0.00 H new ATOM 0 HZ3 LYS B 112 4.399 15.430 -6.969 1.00 0.00 H new ATOM 1406 N GLU B 113 -0.009 10.369 -3.485 1.00 0.00 N ATOM 1407 CA GLU B 113 -1.170 9.489 -3.449 1.00 0.00 C ATOM 1408 C GLU B 113 -2.161 9.967 -2.406 1.00 0.00 C ATOM 1409 O GLU B 113 -3.328 10.170 -2.705 1.00 0.00 O ATOM 1410 CB GLU B 113 -0.751 8.058 -3.121 1.00 0.00 C ATOM 1411 CG GLU B 113 0.186 7.453 -4.147 1.00 0.00 C ATOM 1412 CD GLU B 113 -0.521 7.079 -5.432 1.00 0.00 C ATOM 1413 OE1 GLU B 113 -0.463 7.862 -6.402 1.00 0.00 O ATOM 1414 OE2 GLU B 113 -1.146 6.003 -5.480 1.00 0.00 O ATOM 0 H GLU B 113 0.878 9.900 -3.303 1.00 0.00 H new ATOM 0 HA GLU B 113 -1.638 9.509 -4.433 1.00 0.00 H new ATOM 0 HB2 GLU B 113 -0.266 8.044 -2.145 1.00 0.00 H new ATOM 0 HB3 GLU B 113 -1.642 7.436 -3.043 1.00 0.00 H new ATOM 0 HG2 GLU B 113 0.983 8.163 -4.369 1.00 0.00 H new ATOM 0 HG3 GLU B 113 0.657 6.566 -3.724 1.00 0.00 H new ATOM 1421 N ILE B 114 -1.677 10.162 -1.183 1.00 0.00 N ATOM 1422 CA ILE B 114 -2.521 10.574 -0.069 1.00 0.00 C ATOM 1423 C ILE B 114 -3.284 11.859 -0.376 1.00 0.00 C ATOM 1424 O ILE B 114 -4.434 12.012 0.022 1.00 0.00 O ATOM 1425 CB ILE B 114 -1.678 10.759 1.203 1.00 0.00 C ATOM 1426 CG1 ILE B 114 -1.005 9.435 1.553 1.00 0.00 C ATOM 1427 CG2 ILE B 114 -2.536 11.262 2.357 1.00 0.00 C ATOM 1428 CD1 ILE B 114 -0.054 9.526 2.719 1.00 0.00 C ATOM 0 H ILE B 114 -0.694 10.039 -0.938 1.00 0.00 H new ATOM 0 HA ILE B 114 -3.252 9.782 0.092 1.00 0.00 H new ATOM 0 HB ILE B 114 -0.911 11.512 1.021 1.00 0.00 H new ATOM 0 HG12 ILE B 114 -1.774 8.696 1.780 1.00 0.00 H new ATOM 0 HG13 ILE B 114 -0.462 9.072 0.680 1.00 0.00 H new ATOM 0 HG21 ILE B 114 -1.916 11.385 3.245 1.00 0.00 H new ATOM 0 HG22 ILE B 114 -2.980 12.221 2.089 1.00 0.00 H new ATOM 0 HG23 ILE B 114 -3.327 10.541 2.564 1.00 0.00 H new ATOM 0 HD11 ILE B 114 0.385 8.546 2.908 1.00 0.00 H new ATOM 0 HD12 ILE B 114 0.737 10.240 2.489 1.00 0.00 H new ATOM 0 HD13 ILE B 114 -0.595 9.858 3.605 1.00 0.00 H new ATOM 1440 N GLN B 115 -2.647 12.768 -1.099 1.00 0.00 N ATOM 1441 CA GLN B 115 -3.286 14.020 -1.482 1.00 0.00 C ATOM 1442 C GLN B 115 -4.460 13.750 -2.415 1.00 0.00 C ATOM 1443 O GLN B 115 -5.535 14.337 -2.274 1.00 0.00 O ATOM 1444 CB GLN B 115 -2.279 14.931 -2.157 1.00 0.00 C ATOM 1445 CG GLN B 115 -0.981 15.045 -1.388 1.00 0.00 C ATOM 1446 CD GLN B 115 -0.102 16.157 -1.904 1.00 0.00 C ATOM 1447 OE1 GLN B 115 0.706 16.720 -1.167 1.00 0.00 O ATOM 1448 NE2 GLN B 115 -0.265 16.494 -3.171 1.00 0.00 N ATOM 0 H GLN B 115 -1.689 12.663 -1.433 1.00 0.00 H new ATOM 0 HA GLN B 115 -3.661 14.512 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN B 115 -2.070 14.555 -3.159 1.00 0.00 H new ATOM 0 HB3 GLN B 115 -2.715 15.923 -2.273 1.00 0.00 H new ATOM 0 HG2 GLN B 115 -1.200 15.218 -0.334 1.00 0.00 H new ATOM 0 HG3 GLN B 115 -0.441 14.100 -1.450 1.00 0.00 H new ATOM 0 HE21 GLN B 115 -0.947 16.000 -3.746 1.00 0.00 H new ATOM 0 HE22 GLN B 115 0.291 17.248 -3.574 1.00 0.00 H new ATOM 1457 N ALA B 116 -4.242 12.847 -3.360 1.00 0.00 N ATOM 1458 CA ALA B 116 -5.292 12.407 -4.267 1.00 0.00 C ATOM 1459 C ALA B 116 -6.370 11.661 -3.493 1.00 0.00 C ATOM 1460 O ALA B 116 -7.562 11.919 -3.650 1.00 0.00 O ATOM 1461 CB ALA B 116 -4.707 11.507 -5.343 1.00 0.00 C ATOM 0 H ALA B 116 -3.338 12.401 -3.519 1.00 0.00 H new ATOM 0 HA ALA B 116 -5.738 13.281 -4.742 1.00 0.00 H new ATOM 0 HB1 ALA B 116 -5.500 11.183 -6.017 1.00 0.00 H new ATOM 0 HB2 ALA B 116 -3.954 12.057 -5.907 1.00 0.00 H new ATOM 0 HB3 ALA B 116 -4.247 10.635 -4.878 1.00 0.00 H new ATOM 1467 N LEU B 117 -5.925 10.759 -2.632 1.00 0.00 N ATOM 1468 CA LEU B 117 -6.816 9.957 -1.810 1.00 0.00 C ATOM 1469 C LEU B 117 -7.645 10.848 -0.887 1.00 0.00 C ATOM 1470 O LEU B 117 -8.756 10.498 -0.516 1.00 0.00 O ATOM 1471 CB LEU B 117 -6.002 8.942 -0.996 1.00 0.00 C ATOM 1472 CG LEU B 117 -5.136 7.990 -1.834 1.00 0.00 C ATOM 1473 CD1 LEU B 117 -4.233 7.147 -0.951 1.00 0.00 C ATOM 1474 CD2 LEU B 117 -6.003 7.093 -2.702 1.00 0.00 C ATOM 0 H LEU B 117 -4.935 10.563 -2.484 1.00 0.00 H new ATOM 0 HA LEU B 117 -7.503 9.415 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU B 117 -5.356 9.485 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU B 117 -6.688 8.349 -0.391 1.00 0.00 H new ATOM 0 HG LEU B 117 -4.508 8.602 -2.481 1.00 0.00 H new ATOM 0 HD11 LEU B 117 -3.632 6.483 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU B 117 -3.575 7.799 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU B 117 -4.842 6.553 -0.270 1.00 0.00 H new ATOM 0 HD21 LEU B 117 -5.367 6.428 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU B 117 -6.663 6.501 -2.068 1.00 0.00 H new ATOM 0 HD23 LEU B 117 -6.602 7.707 -3.375 1.00 0.00 H new ATOM 1486 N ASP B 118 -7.102 12.010 -0.541 1.00 0.00 N ATOM 1487 CA ASP B 118 -7.817 12.983 0.283 1.00 0.00 C ATOM 1488 C ASP B 118 -8.977 13.602 -0.494 1.00 0.00 C ATOM 1489 O ASP B 118 -10.031 13.908 0.071 1.00 0.00 O ATOM 1490 CB ASP B 118 -6.863 14.073 0.771 1.00 0.00 C ATOM 1491 CG ASP B 118 -7.585 15.205 1.472 1.00 0.00 C ATOM 1492 OD1 ASP B 118 -7.797 16.262 0.836 1.00 0.00 O ATOM 1493 OD2 ASP B 118 -7.942 15.045 2.660 1.00 0.00 O ATOM 0 H ASP B 118 -6.165 12.304 -0.819 1.00 0.00 H new ATOM 0 HA ASP B 118 -8.224 12.462 1.150 1.00 0.00 H new ATOM 0 HB2 ASP B 118 -6.134 13.635 1.452 1.00 0.00 H new ATOM 0 HB3 ASP B 118 -6.307 14.471 -0.078 1.00 0.00 H new ATOM 1498 N ALA B 119 -8.791 13.772 -1.793 1.00 0.00 N ATOM 1499 CA ALA B 119 -9.869 14.229 -2.655 1.00 0.00 C ATOM 1500 C ALA B 119 -10.926 13.138 -2.753 1.00 0.00 C ATOM 1501 O ALA B 119 -12.130 13.404 -2.807 1.00 0.00 O ATOM 1502 CB ALA B 119 -9.338 14.593 -4.032 1.00 0.00 C ATOM 0 H ALA B 119 -7.907 13.601 -2.272 1.00 0.00 H new ATOM 0 HA ALA B 119 -10.318 15.126 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA B 119 -10.161 14.932 -4.661 1.00 0.00 H new ATOM 0 HB2 ALA B 119 -8.600 15.390 -3.938 1.00 0.00 H new ATOM 0 HB3 ALA B 119 -8.872 13.718 -4.485 1.00 0.00 H new ATOM 1508 N GLU B 120 -10.462 11.901 -2.767 1.00 0.00 N ATOM 1509 CA GLU B 120 -11.340 10.758 -2.693 1.00 0.00 C ATOM 1510 C GLU B 120 -12.037 10.709 -1.331 1.00 0.00 C ATOM 1511 O GLU B 120 -13.134 10.190 -1.210 1.00 0.00 O ATOM 1512 CB GLU B 120 -10.559 9.475 -2.936 1.00 0.00 C ATOM 1513 CG GLU B 120 -10.441 9.054 -4.395 1.00 0.00 C ATOM 1514 CD GLU B 120 -9.838 10.117 -5.297 1.00 0.00 C ATOM 1515 OE1 GLU B 120 -8.633 10.025 -5.615 1.00 0.00 O ATOM 1516 OE2 GLU B 120 -10.575 11.034 -5.716 1.00 0.00 O ATOM 0 H GLU B 120 -9.471 11.666 -2.830 1.00 0.00 H new ATOM 0 HA GLU B 120 -12.101 10.853 -3.468 1.00 0.00 H new ATOM 0 HB2 GLU B 120 -9.556 9.596 -2.527 1.00 0.00 H new ATOM 0 HB3 GLU B 120 -11.035 8.668 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU B 120 -9.831 8.153 -4.454 1.00 0.00 H new ATOM 0 HG3 GLU B 120 -11.431 8.794 -4.769 1.00 0.00 H new ATOM 1523 N ILE B 121 -11.397 11.240 -0.300 1.00 0.00 N ATOM 1524 CA ILE B 121 -12.039 11.350 1.007 1.00 0.00 C ATOM 1525 C ILE B 121 -13.349 12.132 0.894 1.00 0.00 C ATOM 1526 O ILE B 121 -14.294 11.887 1.641 1.00 0.00 O ATOM 1527 CB ILE B 121 -11.096 11.973 2.075 1.00 0.00 C ATOM 1528 CG1 ILE B 121 -10.525 10.878 2.977 1.00 0.00 C ATOM 1529 CG2 ILE B 121 -11.802 13.025 2.918 1.00 0.00 C ATOM 1530 CD1 ILE B 121 -9.706 9.846 2.241 1.00 0.00 C ATOM 0 H ILE B 121 -10.443 11.599 -0.339 1.00 0.00 H new ATOM 0 HA ILE B 121 -12.268 10.340 1.347 1.00 0.00 H new ATOM 0 HB ILE B 121 -10.284 12.469 1.543 1.00 0.00 H new ATOM 0 HG12 ILE B 121 -9.905 11.340 3.745 1.00 0.00 H new ATOM 0 HG13 ILE B 121 -11.347 10.378 3.490 1.00 0.00 H new ATOM 0 HG21 ILE B 121 -11.105 13.432 3.650 1.00 0.00 H new ATOM 0 HG22 ILE B 121 -12.161 13.827 2.273 1.00 0.00 H new ATOM 0 HG23 ILE B 121 -12.647 12.570 3.435 1.00 0.00 H new ATOM 0 HD11 ILE B 121 -9.336 9.104 2.948 1.00 0.00 H new ATOM 0 HD12 ILE B 121 -10.327 9.355 1.492 1.00 0.00 H new ATOM 0 HD13 ILE B 121 -8.863 10.333 1.751 1.00 0.00 H new ATOM 1542 N ARG B 122 -13.414 13.044 -0.071 1.00 0.00 N ATOM 1543 CA ARG B 122 -14.651 13.755 -0.360 1.00 0.00 C ATOM 1544 C ARG B 122 -15.740 12.781 -0.804 1.00 0.00 C ATOM 1545 O ARG B 122 -16.865 12.837 -0.308 1.00 0.00 O ATOM 1546 CB ARG B 122 -14.424 14.821 -1.432 1.00 0.00 C ATOM 1547 CG ARG B 122 -15.687 15.561 -1.832 1.00 0.00 C ATOM 1548 CD ARG B 122 -15.400 16.600 -2.898 1.00 0.00 C ATOM 1549 NE ARG B 122 -16.615 17.257 -3.366 1.00 0.00 N ATOM 1550 CZ ARG B 122 -16.656 18.085 -4.407 1.00 0.00 C ATOM 1551 NH1 ARG B 122 -15.543 18.373 -5.074 1.00 0.00 N ATOM 1552 NH2 ARG B 122 -17.810 18.627 -4.777 1.00 0.00 N ATOM 0 H ARG B 122 -12.626 13.306 -0.664 1.00 0.00 H new ATOM 0 HA ARG B 122 -14.979 14.249 0.554 1.00 0.00 H new ATOM 0 HB2 ARG B 122 -13.692 15.541 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG B 122 -13.994 14.349 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG B 122 -16.426 14.850 -2.203 1.00 0.00 H new ATOM 0 HG3 ARG B 122 -16.121 16.045 -0.957 1.00 0.00 H new ATOM 0 HD2 ARG B 122 -14.715 17.348 -2.499 1.00 0.00 H new ATOM 0 HD3 ARG B 122 -14.898 16.125 -3.741 1.00 0.00 H new ATOM 0 HE ARG B 122 -17.484 17.071 -2.866 1.00 0.00 H new ATOM 0 HH11 ARG B 122 -14.656 17.959 -4.788 1.00 0.00 H new ATOM 0 HH12 ARG B 122 -15.576 19.008 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG B 122 -18.664 18.409 -4.264 1.00 0.00 H new ATOM 0 HH22 ARG B 122 -17.843 19.262 -5.575 1.00 0.00 H new ATOM 1566 N LYS B 123 -15.394 11.877 -1.727 1.00 0.00 N ATOM 1567 CA LYS B 123 -16.345 10.855 -2.184 1.00 0.00 C ATOM 1568 C LYS B 123 -16.770 9.982 -1.006 1.00 0.00 C ATOM 1569 O LYS B 123 -17.907 9.519 -0.933 1.00 0.00 O ATOM 1570 CB LYS B 123 -15.738 9.973 -3.288 1.00 0.00 C ATOM 1571 CG LYS B 123 -14.933 8.789 -2.768 1.00 0.00 C ATOM 1572 CD LYS B 123 -13.866 8.349 -3.749 1.00 0.00 C ATOM 1573 CE LYS B 123 -14.427 8.066 -5.124 1.00 0.00 C ATOM 1574 NZ LYS B 123 -15.232 6.827 -5.160 1.00 0.00 N ATOM 0 H LYS B 123 -14.475 11.831 -2.168 1.00 0.00 H new ATOM 0 HA LYS B 123 -17.214 11.366 -2.599 1.00 0.00 H new ATOM 0 HB2 LYS B 123 -16.542 9.601 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS B 123 -15.094 10.588 -3.916 1.00 0.00 H new ATOM 0 HG2 LYS B 123 -14.465 9.058 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS B 123 -15.605 7.955 -2.566 1.00 0.00 H new ATOM 0 HD2 LYS B 123 -13.103 9.124 -3.824 1.00 0.00 H new ATOM 0 HD3 LYS B 123 -13.374 7.453 -3.369 1.00 0.00 H new ATOM 0 HE2 LYS B 123 -15.044 8.906 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS B 123 -13.608 7.985 -5.838 1.00 0.00 H new ATOM 0 HZ1 LYS B 123 -15.594 6.676 -6.123 1.00 0.00 H new ATOM 0 HZ2 LYS B 123 -14.638 6.019 -4.883 1.00 0.00 H new ATOM 0 HZ3 LYS B 123 -16.030 6.912 -4.499 1.00 0.00 H new ATOM 1588 N LEU B 124 -15.838 9.763 -0.093 1.00 0.00 N ATOM 1589 CA LEU B 124 -16.108 9.012 1.112 1.00 0.00 C ATOM 1590 C LEU B 124 -17.089 9.754 1.995 1.00 0.00 C ATOM 1591 O LEU B 124 -18.213 9.307 2.168 1.00 0.00 O ATOM 1592 CB LEU B 124 -14.811 8.754 1.877 1.00 0.00 C ATOM 1593 CG LEU B 124 -13.837 7.790 1.206 1.00 0.00 C ATOM 1594 CD1 LEU B 124 -12.552 7.690 2.011 1.00 0.00 C ATOM 1595 CD2 LEU B 124 -14.473 6.425 1.068 1.00 0.00 C ATOM 0 H LEU B 124 -14.879 10.101 -0.170 1.00 0.00 H new ATOM 0 HA LEU B 124 -16.549 8.057 0.828 1.00 0.00 H new ATOM 0 HB2 LEU B 124 -14.304 9.707 2.032 1.00 0.00 H new ATOM 0 HB3 LEU B 124 -15.062 8.363 2.863 1.00 0.00 H new ATOM 0 HG LEU B 124 -13.596 8.171 0.213 1.00 0.00 H new ATOM 0 HD11 LEU B 124 -11.868 6.999 1.519 1.00 0.00 H new ATOM 0 HD12 LEU B 124 -12.088 8.674 2.079 1.00 0.00 H new ATOM 0 HD13 LEU B 124 -12.778 7.326 3.013 1.00 0.00 H new ATOM 0 HD21 LEU B 124 -13.771 5.743 0.588 1.00 0.00 H new ATOM 0 HD22 LEU B 124 -14.732 6.043 2.055 1.00 0.00 H new ATOM 0 HD23 LEU B 124 -15.375 6.504 0.461 1.00 0.00 H new