USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 505 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: A 103 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 124 SER OG : rot 174:sc= 0 USER MOD Set 2.1: A 93 THR OG1 : rot -170:sc= 0.201 USER MOD Set 2.2: A 106 GLN : amide:sc= -0.451 K(o=-0.25,f=0.28) USER MOD Single : A 64 ASN : amide:sc= -2.83! K(o=-2.8!,f=-0.39) USER MOD Single : A 65 THR OG1 : rot 165:sc= 0.0304 USER MOD Single : A 68 MET CE :methyl -155:sc= -0.204 (180deg=-0.99) USER MOD Single : A 70 ASN : amide:sc= 0.639 K(o=0.64,f=-0.004) USER MOD Single : A 74 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=0) USER MOD Single : A 78 TYR OH : rot 15:sc= -1.11 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.0144 USER MOD Single : A 83 GLN : amide:sc= -0.407 K(o=-0.41,f=-1.4) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.414 K(o=-0.41,f=-1.2) USER MOD Single : A 95 SER OG : rot -141:sc= 1.25 USER MOD Single : A 101 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.7) USER MOD Single : A 102 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0515) USER MOD Single : A 109 SER OG : rot -13:sc= 0.599 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 THR OG1 : rot 70:sc= 0.922 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.025 1.837 11.671 1.00 61.54 N ATOM 280 CA ASN A 64 2.007 1.799 10.220 1.00 5.43 C ATOM 281 C ASN A 64 0.801 2.540 9.675 1.00 10.34 C ATOM 282 O ASN A 64 -0.252 2.611 10.313 1.00 0.14 O ATOM 283 CB ASN A 64 2.011 0.349 9.724 1.00 30.00 C ATOM 284 CG ASN A 64 0.882 -0.496 10.298 1.00 42.25 C ATOM 285 OD1 ASN A 64 0.391 -0.247 11.399 1.00 13.12 O ATOM 286 ND2 ASN A 64 0.479 -1.515 9.561 1.00 12.34 N ATOM 0 HA ASN A 64 2.906 2.296 9.855 1.00 5.43 H new ATOM 0 HB2 ASN A 64 1.939 0.346 8.636 1.00 30.00 H new ATOM 0 HB3 ASN A 64 2.965 -0.111 9.981 1.00 30.00 H new ATOM 0 HD21 ASN A 64 -0.263 -2.127 9.900 1.00 12.34 H new ATOM 0 HD22 ASN A 64 0.910 -1.690 8.653 1.00 12.34 H new ATOM 293 N THR A 65 0.969 3.082 8.485 1.00 42.22 N ATOM 294 CA THR A 65 -0.069 3.838 7.814 1.00 35.24 C ATOM 295 C THR A 65 -1.253 2.940 7.456 1.00 63.14 C ATOM 296 O THR A 65 -2.380 3.408 7.301 1.00 72.44 O ATOM 297 CB THR A 65 0.513 4.470 6.544 1.00 33.11 C ATOM 298 OG1 THR A 65 1.155 3.449 5.777 1.00 4.32 O ATOM 299 CG2 THR A 65 1.529 5.545 6.897 1.00 15.34 C ATOM 0 H THR A 65 1.836 3.009 7.953 1.00 42.22 H new ATOM 0 HA THR A 65 -0.429 4.618 8.485 1.00 35.24 H new ATOM 0 HB THR A 65 -0.293 4.929 5.972 1.00 33.11 H new ATOM 0 HG1 THR A 65 1.311 3.774 4.866 1.00 4.32 H new ATOM 0 HG21 THR A 65 1.930 5.981 5.982 1.00 15.34 H new ATOM 0 HG22 THR A 65 1.045 6.323 7.488 1.00 15.34 H new ATOM 0 HG23 THR A 65 2.341 5.103 7.474 1.00 15.34 H new ATOM 307 N VAL A 66 -0.972 1.644 7.335 1.00 12.24 N ATOM 308 CA VAL A 66 -1.997 0.639 7.071 1.00 52.02 C ATOM 309 C VAL A 66 -3.077 0.688 8.146 1.00 55.04 C ATOM 310 O VAL A 66 -4.273 0.686 7.854 1.00 45.42 O ATOM 311 CB VAL A 66 -1.381 -0.775 7.040 1.00 25.31 C ATOM 312 CG1 VAL A 66 -2.415 -1.815 6.638 1.00 34.10 C ATOM 313 CG2 VAL A 66 -0.180 -0.812 6.108 1.00 54.31 C ATOM 0 H VAL A 66 -0.029 1.263 7.417 1.00 12.24 H new ATOM 0 HA VAL A 66 -2.438 0.859 6.099 1.00 52.02 H new ATOM 0 HB VAL A 66 -1.041 -1.020 8.046 1.00 25.31 H new ATOM 0 HG11 VAL A 66 -1.952 -2.802 6.625 1.00 34.10 H new ATOM 0 HG12 VAL A 66 -3.236 -1.809 7.355 1.00 34.10 H new ATOM 0 HG13 VAL A 66 -2.799 -1.581 5.645 1.00 34.10 H new ATOM 0 HG21 VAL A 66 0.242 -1.817 6.098 1.00 54.31 H new ATOM 0 HG22 VAL A 66 -0.493 -0.540 5.100 1.00 54.31 H new ATOM 0 HG23 VAL A 66 0.573 -0.105 6.457 1.00 54.31 H new ATOM 323 N ALA A 67 -2.635 0.751 9.394 1.00 51.41 N ATOM 324 CA ALA A 67 -3.541 0.836 10.526 1.00 65.25 C ATOM 325 C ALA A 67 -4.312 2.150 10.486 1.00 60.30 C ATOM 326 O ALA A 67 -5.511 2.190 10.752 1.00 72.43 O ATOM 327 CB ALA A 67 -2.758 0.705 11.824 1.00 13.12 C ATOM 0 H ALA A 67 -1.647 0.745 9.647 1.00 51.41 H new ATOM 0 HA ALA A 67 -4.261 0.019 10.472 1.00 65.25 H new ATOM 0 HB1 ALA A 67 -3.442 0.769 12.670 1.00 13.12 H new ATOM 0 HB2 ALA A 67 -2.246 -0.257 11.844 1.00 13.12 H new ATOM 0 HB3 ALA A 67 -2.024 1.508 11.889 1.00 13.12 H new ATOM 333 N MET A 68 -3.609 3.213 10.110 1.00 14.12 N ATOM 334 CA MET A 68 -4.195 4.544 9.998 1.00 74.13 C ATOM 335 C MET A 68 -5.351 4.552 9.002 1.00 22.40 C ATOM 336 O MET A 68 -6.380 5.188 9.231 1.00 22.23 O ATOM 337 CB MET A 68 -3.129 5.543 9.549 1.00 35.35 C ATOM 338 CG MET A 68 -1.942 5.638 10.490 1.00 62.14 C ATOM 339 SD MET A 68 -2.339 6.496 12.022 1.00 63.22 S ATOM 340 CE MET A 68 -2.694 8.133 11.386 1.00 1.22 C ATOM 0 H MET A 68 -2.617 3.176 9.874 1.00 14.12 H new ATOM 0 HA MET A 68 -4.580 4.830 10.977 1.00 74.13 H new ATOM 0 HB2 MET A 68 -2.773 5.260 8.558 1.00 35.35 H new ATOM 0 HB3 MET A 68 -3.585 6.528 9.454 1.00 35.35 H new ATOM 0 HG2 MET A 68 -1.586 4.634 10.722 1.00 62.14 H new ATOM 0 HG3 MET A 68 -1.126 6.158 9.988 1.00 62.14 H new ATOM 0 HE1 MET A 68 -2.524 8.872 12.169 1.00 1.22 H new ATOM 0 HE2 MET A 68 -2.041 8.344 10.539 1.00 1.22 H new ATOM 0 HE3 MET A 68 -3.734 8.180 11.062 1.00 1.22 H new ATOM 350 N LEU A 69 -5.177 3.837 7.897 1.00 22.23 N ATOM 351 CA LEU A 69 -6.203 3.764 6.865 1.00 45.30 C ATOM 352 C LEU A 69 -7.454 3.059 7.375 1.00 51.13 C ATOM 353 O LEU A 69 -8.569 3.411 6.989 1.00 5.15 O ATOM 354 CB LEU A 69 -5.675 3.045 5.625 1.00 24.50 C ATOM 355 CG LEU A 69 -5.418 3.945 4.417 1.00 60.31 C ATOM 356 CD1 LEU A 69 -5.042 3.110 3.205 1.00 73.55 C ATOM 357 CD2 LEU A 69 -6.641 4.799 4.115 1.00 14.01 C ATOM 0 H LEU A 69 -4.335 3.299 7.693 1.00 22.23 H new ATOM 0 HA LEU A 69 -6.468 4.787 6.597 1.00 45.30 H new ATOM 0 HB2 LEU A 69 -4.746 2.538 5.886 1.00 24.50 H new ATOM 0 HB3 LEU A 69 -6.390 2.274 5.339 1.00 24.50 H new ATOM 0 HG LEU A 69 -4.586 4.608 4.653 1.00 60.31 H new ATOM 0 HD11 LEU A 69 -4.862 3.766 2.353 1.00 73.55 H new ATOM 0 HD12 LEU A 69 -4.138 2.540 3.422 1.00 73.55 H new ATOM 0 HD13 LEU A 69 -5.855 2.424 2.969 1.00 73.55 H new ATOM 0 HD21 LEU A 69 -6.438 5.433 3.252 1.00 14.01 H new ATOM 0 HD22 LEU A 69 -7.492 4.153 3.899 1.00 14.01 H new ATOM 0 HD23 LEU A 69 -6.870 5.424 4.978 1.00 14.01 H new ATOM 369 N ASN A 70 -7.263 2.089 8.261 1.00 31.22 N ATOM 370 CA ASN A 70 -8.377 1.337 8.830 1.00 10.53 C ATOM 371 C ASN A 70 -9.169 2.213 9.785 1.00 72.44 C ATOM 372 O ASN A 70 -10.326 1.931 10.098 1.00 25.13 O ATOM 373 CB ASN A 70 -7.871 0.090 9.559 1.00 31.34 C ATOM 374 CG ASN A 70 -7.585 -1.074 8.628 1.00 0.54 C ATOM 375 OD1 ASN A 70 -8.463 -1.897 8.364 1.00 1.34 O ATOM 376 ND2 ASN A 70 -6.364 -1.158 8.123 1.00 13.25 N ATOM 0 H ASN A 70 -6.345 1.803 8.602 1.00 31.22 H new ATOM 0 HA ASN A 70 -9.029 1.021 8.015 1.00 10.53 H new ATOM 0 HB2 ASN A 70 -6.962 0.341 10.106 1.00 31.34 H new ATOM 0 HB3 ASN A 70 -8.612 -0.217 10.297 1.00 31.34 H new ATOM 0 HD21 ASN A 70 -6.124 -1.923 7.492 1.00 13.25 H new ATOM 0 HD22 ASN A 70 -5.663 -0.458 8.364 1.00 13.25 H new ATOM 383 N GLU A 71 -8.531 3.277 10.246 1.00 42.43 N ATOM 384 CA GLU A 71 -9.172 4.242 11.120 1.00 50.31 C ATOM 385 C GLU A 71 -9.956 5.270 10.303 1.00 61.34 C ATOM 386 O GLU A 71 -10.916 5.866 10.794 1.00 44.52 O ATOM 387 CB GLU A 71 -8.116 4.959 11.961 1.00 1.12 C ATOM 388 CG GLU A 71 -7.112 4.023 12.615 1.00 11.33 C ATOM 389 CD GLU A 71 -7.715 3.179 13.716 1.00 63.55 C ATOM 390 OE1 GLU A 71 -8.104 3.747 14.758 1.00 61.40 O ATOM 391 OE2 GLU A 71 -7.782 1.942 13.560 1.00 22.22 O ATOM 0 H GLU A 71 -7.559 3.494 10.025 1.00 42.43 H new ATOM 0 HA GLU A 71 -9.863 3.711 11.774 1.00 50.31 H new ATOM 0 HB2 GLU A 71 -7.580 5.666 11.328 1.00 1.12 H new ATOM 0 HB3 GLU A 71 -8.616 5.540 12.736 1.00 1.12 H new ATOM 0 HG2 GLU A 71 -6.687 3.368 11.855 1.00 11.33 H new ATOM 0 HG3 GLU A 71 -6.290 4.611 13.025 1.00 11.33 H new ATOM 398 N LEU A 72 -9.540 5.470 9.055 1.00 32.21 N ATOM 399 CA LEU A 72 -10.129 6.500 8.202 1.00 42.54 C ATOM 400 C LEU A 72 -11.214 5.942 7.286 1.00 72.51 C ATOM 401 O LEU A 72 -12.288 6.531 7.155 1.00 33.32 O ATOM 402 CB LEU A 72 -9.049 7.180 7.360 1.00 53.03 C ATOM 403 CG LEU A 72 -8.034 8.008 8.151 1.00 74.24 C ATOM 404 CD1 LEU A 72 -7.043 8.670 7.211 1.00 44.03 C ATOM 405 CD2 LEU A 72 -8.740 9.052 9.000 1.00 55.23 C ATOM 0 H LEU A 72 -8.796 4.932 8.611 1.00 32.21 H new ATOM 0 HA LEU A 72 -10.594 7.230 8.864 1.00 42.54 H new ATOM 0 HB2 LEU A 72 -8.512 6.415 6.799 1.00 53.03 H new ATOM 0 HB3 LEU A 72 -9.534 7.829 6.630 1.00 53.03 H new ATOM 0 HG LEU A 72 -7.488 7.338 8.815 1.00 74.24 H new ATOM 0 HD11 LEU A 72 -6.328 9.255 7.789 1.00 44.03 H new ATOM 0 HD12 LEU A 72 -6.512 7.905 6.645 1.00 44.03 H new ATOM 0 HD13 LEU A 72 -7.576 9.326 6.523 1.00 44.03 H new ATOM 0 HD21 LEU A 72 -8.001 9.630 9.555 1.00 55.23 H new ATOM 0 HD22 LEU A 72 -9.313 9.719 8.355 1.00 55.23 H new ATOM 0 HD23 LEU A 72 -9.413 8.557 9.700 1.00 55.23 H new ATOM 417 N ARG A 73 -10.932 4.827 6.629 1.00 32.52 N ATOM 418 CA ARG A 73 -11.896 4.217 5.723 1.00 30.35 C ATOM 419 C ARG A 73 -12.053 2.731 6.002 1.00 1.41 C ATOM 420 O ARG A 73 -11.205 2.108 6.640 1.00 3.40 O ATOM 421 CB ARG A 73 -11.475 4.409 4.261 1.00 50.20 C ATOM 422 CG ARG A 73 -11.599 5.834 3.749 1.00 43.42 C ATOM 423 CD ARG A 73 -13.042 6.322 3.766 1.00 12.03 C ATOM 424 NE ARG A 73 -13.171 7.639 3.147 1.00 42.14 N ATOM 425 CZ ARG A 73 -12.779 8.773 3.725 1.00 65.14 C ATOM 426 NH1 ARG A 73 -12.299 8.759 4.964 1.00 22.21 N ATOM 427 NH2 ARG A 73 -12.892 9.921 3.074 1.00 50.42 N ATOM 0 H ARG A 73 -10.046 4.327 6.705 1.00 32.52 H new ATOM 0 HA ARG A 73 -12.851 4.714 5.893 1.00 30.35 H new ATOM 0 HB2 ARG A 73 -10.440 4.085 4.149 1.00 50.20 H new ATOM 0 HB3 ARG A 73 -12.082 3.757 3.633 1.00 50.20 H new ATOM 0 HG2 ARG A 73 -10.986 6.494 4.362 1.00 43.42 H new ATOM 0 HG3 ARG A 73 -11.209 5.889 2.733 1.00 43.42 H new ATOM 0 HD2 ARG A 73 -13.675 5.608 3.239 1.00 12.03 H new ATOM 0 HD3 ARG A 73 -13.400 6.366 4.795 1.00 12.03 H new ATOM 0 HE ARG A 73 -13.586 7.693 2.217 1.00 42.14 H new ATOM 0 HH11 ARG A 73 -12.230 7.879 5.474 1.00 22.21 H new ATOM 0 HH12 ARG A 73 -11.999 9.629 5.405 1.00 22.21 H new ATOM 0 HH21 ARG A 73 -13.279 9.936 2.130 1.00 50.42 H new ATOM 0 HH22 ARG A 73 -12.592 10.790 3.516 1.00 50.42 H new ATOM 441 N HIS A 74 -13.151 2.181 5.521 1.00 42.34 N ATOM 442 CA HIS A 74 -13.392 0.752 5.569 1.00 32.50 C ATOM 443 C HIS A 74 -13.619 0.236 4.158 1.00 31.42 C ATOM 444 O HIS A 74 -14.032 0.996 3.279 1.00 14.13 O ATOM 445 CB HIS A 74 -14.597 0.438 6.467 1.00 34.10 C ATOM 446 CG HIS A 74 -15.813 1.268 6.182 1.00 55.55 C ATOM 447 ND1 HIS A 74 -16.272 2.263 7.016 1.00 55.15 N ATOM 448 CD2 HIS A 74 -16.667 1.239 5.130 1.00 35.01 C ATOM 449 CE1 HIS A 74 -17.363 2.798 6.459 1.00 62.31 C ATOM 450 NE2 HIS A 74 -17.647 2.212 5.310 1.00 10.21 N ATOM 0 H HIS A 74 -13.903 2.714 5.085 1.00 42.34 H new ATOM 0 HA HIS A 74 -12.522 0.252 5.996 1.00 32.50 H new ATOM 0 HB2 HIS A 74 -14.855 -0.615 6.353 1.00 34.10 H new ATOM 0 HB3 HIS A 74 -14.308 0.584 7.508 1.00 34.10 H new ATOM 0 HD2 HIS A 74 -16.598 0.568 4.286 1.00 35.01 H new ATOM 0 HE1 HIS A 74 -17.937 3.604 6.892 1.00 62.31 H new ATOM 0 HE2 HIS A 74 -18.423 2.427 4.684 1.00 10.21 H new ATOM 458 N GLY A 75 -13.328 -1.034 3.934 1.00 23.31 N ATOM 459 CA GLY A 75 -13.471 -1.593 2.609 1.00 75.25 C ATOM 460 C GLY A 75 -12.182 -1.513 1.829 1.00 52.54 C ATOM 461 O GLY A 75 -12.179 -1.630 0.606 1.00 13.44 O ATOM 0 H GLY A 75 -12.996 -1.687 4.644 1.00 23.31 H new ATOM 0 HA2 GLY A 75 -13.787 -2.633 2.685 1.00 75.25 H new ATOM 0 HA3 GLY A 75 -14.256 -1.060 2.072 1.00 75.25 H new ATOM 465 N LEU A 76 -11.089 -1.312 2.546 1.00 5.12 N ATOM 466 CA LEU A 76 -9.772 -1.233 1.939 1.00 54.14 C ATOM 467 C LEU A 76 -9.193 -2.631 1.765 1.00 52.21 C ATOM 468 O LEU A 76 -9.259 -3.456 2.677 1.00 34.43 O ATOM 469 CB LEU A 76 -8.821 -0.360 2.781 1.00 22.33 C ATOM 470 CG LEU A 76 -8.617 -0.780 4.248 1.00 22.41 C ATOM 471 CD1 LEU A 76 -7.392 -0.093 4.823 1.00 5.15 C ATOM 472 CD2 LEU A 76 -9.828 -0.436 5.100 1.00 2.32 C ATOM 0 H LEU A 76 -11.090 -1.200 3.560 1.00 5.12 H new ATOM 0 HA LEU A 76 -9.876 -0.766 0.960 1.00 54.14 H new ATOM 0 HB2 LEU A 76 -7.847 -0.348 2.292 1.00 22.33 H new ATOM 0 HB3 LEU A 76 -9.197 0.663 2.769 1.00 22.33 H new ATOM 0 HG LEU A 76 -8.478 -1.861 4.263 1.00 22.41 H new ATOM 0 HD11 LEU A 76 -7.258 -0.398 5.861 1.00 5.15 H new ATOM 0 HD12 LEU A 76 -6.512 -0.375 4.245 1.00 5.15 H new ATOM 0 HD13 LEU A 76 -7.525 0.988 4.776 1.00 5.15 H new ATOM 0 HD21 LEU A 76 -9.649 -0.747 6.129 1.00 2.32 H new ATOM 0 HD22 LEU A 76 -10.000 0.640 5.070 1.00 2.32 H new ATOM 0 HD23 LEU A 76 -10.705 -0.954 4.712 1.00 2.32 H new ATOM 484 N ILE A 77 -8.654 -2.906 0.584 1.00 73.55 N ATOM 485 CA ILE A 77 -8.095 -4.219 0.293 1.00 4.41 C ATOM 486 C ILE A 77 -6.663 -4.091 -0.204 1.00 25.32 C ATOM 487 O ILE A 77 -6.428 -3.604 -1.310 1.00 24.24 O ATOM 488 CB ILE A 77 -8.907 -4.984 -0.779 1.00 62.00 C ATOM 489 CG1 ILE A 77 -10.415 -4.851 -0.546 1.00 74.42 C ATOM 490 CG2 ILE A 77 -8.502 -6.452 -0.805 1.00 23.44 C ATOM 491 CD1 ILE A 77 -11.047 -3.738 -1.355 1.00 3.14 C ATOM 0 H ILE A 77 -8.592 -2.239 -0.185 1.00 73.55 H new ATOM 0 HA ILE A 77 -8.132 -4.779 1.227 1.00 4.41 H new ATOM 0 HB ILE A 77 -8.680 -4.537 -1.747 1.00 62.00 H new ATOM 0 HG12 ILE A 77 -10.900 -5.794 -0.797 1.00 74.42 H new ATOM 0 HG13 ILE A 77 -10.598 -4.671 0.513 1.00 74.42 H new ATOM 0 HG21 ILE A 77 -9.082 -6.976 -1.564 1.00 23.44 H new ATOM 0 HG22 ILE A 77 -7.441 -6.533 -1.040 1.00 23.44 H new ATOM 0 HG23 ILE A 77 -8.693 -6.899 0.170 1.00 23.44 H new ATOM 0 HD11 ILE A 77 -12.116 -3.697 -1.144 1.00 3.14 H new ATOM 0 HD12 ILE A 77 -10.587 -2.787 -1.087 1.00 3.14 H new ATOM 0 HD13 ILE A 77 -10.894 -3.928 -2.417 1.00 3.14 H new ATOM 503 N TYR A 78 -5.715 -4.513 0.615 1.00 64.03 N ATOM 504 CA TYR A 78 -4.317 -4.522 0.219 1.00 51.04 C ATOM 505 C TYR A 78 -3.993 -5.818 -0.498 1.00 30.53 C ATOM 506 O TYR A 78 -4.127 -6.903 0.076 1.00 43.11 O ATOM 507 CB TYR A 78 -3.402 -4.381 1.431 1.00 34.44 C ATOM 508 CG TYR A 78 -3.570 -3.087 2.184 1.00 3.32 C ATOM 509 CD1 TYR A 78 -4.494 -2.979 3.213 1.00 41.02 C ATOM 510 CD2 TYR A 78 -2.798 -1.979 1.871 1.00 44.12 C ATOM 511 CE1 TYR A 78 -4.639 -1.803 3.914 1.00 2.45 C ATOM 512 CE2 TYR A 78 -2.932 -0.798 2.574 1.00 31.22 C ATOM 513 CZ TYR A 78 -3.861 -0.717 3.591 1.00 41.31 C ATOM 514 OH TYR A 78 -3.991 0.448 4.305 1.00 2.11 O ATOM 0 H TYR A 78 -5.888 -4.855 1.560 1.00 64.03 H new ATOM 0 HA TYR A 78 -4.151 -3.675 -0.447 1.00 51.04 H new ATOM 0 HB2 TYR A 78 -3.589 -5.211 2.112 1.00 34.44 H new ATOM 0 HB3 TYR A 78 -2.366 -4.465 1.102 1.00 34.44 H new ATOM 0 HD1 TYR A 78 -5.109 -3.830 3.468 1.00 41.02 H new ATOM 0 HD2 TYR A 78 -2.081 -2.040 1.065 1.00 44.12 H new ATOM 0 HE1 TYR A 78 -5.361 -1.734 4.714 1.00 2.45 H new ATOM 0 HE2 TYR A 78 -2.315 0.054 2.330 1.00 31.22 H new ATOM 0 HH TYR A 78 -4.484 0.271 5.133 1.00 2.11 H new ATOM 524 N LYS A 79 -3.571 -5.709 -1.742 1.00 24.15 N ATOM 525 CA LYS A 79 -3.252 -6.881 -2.531 1.00 40.12 C ATOM 526 C LYS A 79 -1.907 -6.713 -3.228 1.00 64.10 C ATOM 527 O LYS A 79 -1.598 -5.647 -3.764 1.00 40.23 O ATOM 528 CB LYS A 79 -4.361 -7.137 -3.555 1.00 3.34 C ATOM 529 CG LYS A 79 -4.560 -5.996 -4.537 1.00 1.34 C ATOM 530 CD LYS A 79 -5.810 -6.188 -5.377 1.00 41.00 C ATOM 531 CE LYS A 79 -7.073 -6.027 -4.547 1.00 13.12 C ATOM 532 NZ LYS A 79 -8.295 -6.129 -5.385 1.00 71.15 N ATOM 0 H LYS A 79 -3.441 -4.821 -2.228 1.00 24.15 H new ATOM 0 HA LYS A 79 -3.181 -7.742 -1.866 1.00 40.12 H new ATOM 0 HB2 LYS A 79 -4.128 -8.046 -4.110 1.00 3.34 H new ATOM 0 HB3 LYS A 79 -5.297 -7.317 -3.026 1.00 3.34 H new ATOM 0 HG2 LYS A 79 -4.629 -5.055 -3.992 1.00 1.34 H new ATOM 0 HG3 LYS A 79 -3.691 -5.923 -5.190 1.00 1.34 H new ATOM 0 HD2 LYS A 79 -5.815 -5.465 -6.193 1.00 41.00 H new ATOM 0 HD3 LYS A 79 -5.796 -7.179 -5.830 1.00 41.00 H new ATOM 0 HE2 LYS A 79 -7.099 -6.792 -3.771 1.00 13.12 H new ATOM 0 HE3 LYS A 79 -7.057 -5.061 -4.042 1.00 13.12 H new ATOM 0 HZ1 LYS A 79 -9.137 -6.014 -4.786 1.00 71.15 H new ATOM 0 HZ2 LYS A 79 -8.282 -5.384 -6.110 1.00 71.15 H new ATOM 0 HZ3 LYS A 79 -8.323 -7.061 -5.847 1.00 71.15 H new ATOM 546 N LEU A 80 -1.100 -7.762 -3.191 1.00 53.40 N ATOM 547 CA LEU A 80 0.174 -7.766 -3.892 1.00 64.23 C ATOM 548 C LEU A 80 -0.065 -8.045 -5.368 1.00 10.21 C ATOM 549 O LEU A 80 -0.276 -9.194 -5.766 1.00 64.43 O ATOM 550 CB LEU A 80 1.108 -8.823 -3.297 1.00 1.32 C ATOM 551 CG LEU A 80 2.520 -8.853 -3.886 1.00 4.12 C ATOM 552 CD1 LEU A 80 3.259 -7.562 -3.572 1.00 11.51 C ATOM 553 CD2 LEU A 80 3.293 -10.050 -3.355 1.00 15.40 C ATOM 0 H LEU A 80 -1.305 -8.622 -2.682 1.00 53.40 H new ATOM 0 HA LEU A 80 0.648 -6.791 -3.780 1.00 64.23 H new ATOM 0 HB2 LEU A 80 1.184 -8.654 -2.223 1.00 1.32 H new ATOM 0 HB3 LEU A 80 0.654 -9.804 -3.434 1.00 1.32 H new ATOM 0 HG LEU A 80 2.437 -8.947 -4.969 1.00 4.12 H new ATOM 0 HD11 LEU A 80 4.261 -7.603 -3.999 1.00 11.51 H new ATOM 0 HD12 LEU A 80 2.716 -6.719 -4.000 1.00 11.51 H new ATOM 0 HD13 LEU A 80 3.330 -7.437 -2.492 1.00 11.51 H new ATOM 0 HD21 LEU A 80 4.295 -10.056 -3.784 1.00 15.40 H new ATOM 0 HD22 LEU A 80 3.364 -9.985 -2.269 1.00 15.40 H new ATOM 0 HD23 LEU A 80 2.775 -10.969 -3.630 1.00 15.40 H new ATOM 565 N GLU A 81 -0.055 -6.998 -6.177 1.00 40.24 N ATOM 566 CA GLU A 81 -0.397 -7.138 -7.584 1.00 11.14 C ATOM 567 C GLU A 81 0.837 -7.381 -8.443 1.00 33.02 C ATOM 568 O GLU A 81 0.738 -7.880 -9.566 1.00 72.44 O ATOM 569 CB GLU A 81 -1.150 -5.909 -8.087 1.00 72.43 C ATOM 570 CG GLU A 81 -0.370 -4.607 -7.988 1.00 51.10 C ATOM 571 CD GLU A 81 -0.954 -3.551 -8.895 1.00 2.34 C ATOM 572 OE1 GLU A 81 -2.085 -3.101 -8.633 1.00 14.05 O ATOM 573 OE2 GLU A 81 -0.310 -3.203 -9.901 1.00 3.34 O ATOM 0 H GLU A 81 0.184 -6.050 -5.888 1.00 40.24 H new ATOM 0 HA GLU A 81 -1.046 -8.010 -7.671 1.00 11.14 H new ATOM 0 HB2 GLU A 81 -1.431 -6.071 -9.128 1.00 72.43 H new ATOM 0 HB3 GLU A 81 -2.075 -5.808 -7.519 1.00 72.43 H new ATOM 0 HG2 GLU A 81 -0.380 -4.251 -6.958 1.00 51.10 H new ATOM 0 HG3 GLU A 81 0.672 -4.783 -8.254 1.00 51.10 H new ATOM 580 N SER A 82 1.995 -7.013 -7.930 1.00 62.43 N ATOM 581 CA SER A 82 3.239 -7.216 -8.650 1.00 71.04 C ATOM 582 C SER A 82 4.371 -7.462 -7.669 1.00 44.30 C ATOM 583 O SER A 82 4.422 -6.852 -6.602 1.00 41.13 O ATOM 584 CB SER A 82 3.560 -6.006 -9.533 1.00 31.45 C ATOM 585 OG SER A 82 2.490 -5.718 -10.416 1.00 3.42 O ATOM 0 H SER A 82 2.101 -6.571 -7.017 1.00 62.43 H new ATOM 0 HA SER A 82 3.127 -8.089 -9.293 1.00 71.04 H new ATOM 0 HB2 SER A 82 3.761 -5.138 -8.906 1.00 31.45 H new ATOM 0 HB3 SER A 82 4.466 -6.201 -10.107 1.00 31.45 H new ATOM 0 HG SER A 82 2.720 -4.941 -10.967 1.00 3.42 H new ATOM 591 N GLN A 83 5.261 -8.371 -8.025 1.00 50.14 N ATOM 592 CA GLN A 83 6.423 -8.662 -7.208 1.00 15.24 C ATOM 593 C GLN A 83 7.569 -9.084 -8.116 1.00 14.51 C ATOM 594 O GLN A 83 7.580 -10.198 -8.640 1.00 1.14 O ATOM 595 CB GLN A 83 6.100 -9.754 -6.178 1.00 42.23 C ATOM 596 CG GLN A 83 7.114 -9.848 -5.047 1.00 45.32 C ATOM 597 CD GLN A 83 8.387 -10.569 -5.440 1.00 1.13 C ATOM 598 OE1 GLN A 83 8.364 -11.529 -6.207 1.00 14.21 O ATOM 599 NE2 GLN A 83 9.510 -10.085 -4.943 1.00 0.35 N ATOM 0 H GLN A 83 5.199 -8.923 -8.880 1.00 50.14 H new ATOM 0 HA GLN A 83 6.716 -7.770 -6.654 1.00 15.24 H new ATOM 0 HB2 GLN A 83 5.114 -9.562 -5.755 1.00 42.23 H new ATOM 0 HB3 GLN A 83 6.046 -10.716 -6.687 1.00 42.23 H new ATOM 0 HG2 GLN A 83 7.364 -8.843 -4.709 1.00 45.32 H new ATOM 0 HG3 GLN A 83 6.658 -10.365 -4.202 1.00 45.32 H new ATOM 0 HE21 GLN A 83 9.485 -9.286 -4.309 1.00 0.35 H new ATOM 0 HE22 GLN A 83 10.403 -10.510 -5.193 1.00 0.35 H new ATOM 608 N THR A 84 8.505 -8.171 -8.326 1.00 2.22 N ATOM 609 CA THR A 84 9.610 -8.394 -9.245 1.00 52.32 C ATOM 610 C THR A 84 10.856 -7.662 -8.767 1.00 34.10 C ATOM 611 O THR A 84 10.773 -6.785 -7.913 1.00 2.44 O ATOM 612 CB THR A 84 9.261 -7.898 -10.667 1.00 43.44 C ATOM 613 OG1 THR A 84 8.712 -6.574 -10.597 1.00 21.25 O ATOM 614 CG2 THR A 84 8.270 -8.826 -11.356 1.00 73.30 C ATOM 0 H THR A 84 8.520 -7.260 -7.867 1.00 2.22 H new ATOM 0 HA THR A 84 9.798 -9.467 -9.274 1.00 52.32 H new ATOM 0 HB THR A 84 10.179 -7.889 -11.254 1.00 43.44 H new ATOM 0 HG1 THR A 84 8.494 -6.262 -11.500 1.00 21.25 H new ATOM 0 HG21 THR A 84 8.048 -8.446 -12.353 1.00 73.30 H new ATOM 0 HG22 THR A 84 8.701 -9.824 -11.436 1.00 73.30 H new ATOM 0 HG23 THR A 84 7.350 -8.874 -10.773 1.00 73.30 H new ATOM 622 N GLY A 85 12.004 -8.024 -9.310 1.00 64.43 N ATOM 623 CA GLY A 85 13.216 -7.301 -9.001 1.00 43.33 C ATOM 624 C GLY A 85 14.343 -8.213 -8.589 1.00 52.21 C ATOM 625 O GLY A 85 14.268 -9.426 -8.794 1.00 52.24 O ATOM 0 H GLY A 85 12.119 -8.803 -9.958 1.00 64.43 H new ATOM 0 HA2 GLY A 85 13.522 -6.722 -9.872 1.00 43.33 H new ATOM 0 HA3 GLY A 85 13.017 -6.590 -8.199 1.00 43.33 H new ATOM 629 N PRO A 86 15.410 -7.649 -8.008 1.00 73.45 N ATOM 630 CA PRO A 86 16.551 -8.420 -7.517 1.00 53.55 C ATOM 631 C PRO A 86 16.226 -9.137 -6.214 1.00 32.23 C ATOM 632 O PRO A 86 15.171 -8.916 -5.621 1.00 23.03 O ATOM 633 CB PRO A 86 17.618 -7.354 -7.287 1.00 44.02 C ATOM 634 CG PRO A 86 16.852 -6.117 -6.979 1.00 31.53 C ATOM 635 CD PRO A 86 15.587 -6.199 -7.785 1.00 1.35 C ATOM 0 HA PRO A 86 16.856 -9.202 -8.212 1.00 53.55 H new ATOM 0 HB2 PRO A 86 18.279 -7.626 -6.464 1.00 44.02 H new ATOM 0 HB3 PRO A 86 18.244 -7.223 -8.169 1.00 44.02 H new ATOM 0 HG2 PRO A 86 16.632 -6.050 -5.914 1.00 31.53 H new ATOM 0 HG3 PRO A 86 17.425 -5.228 -7.242 1.00 31.53 H new ATOM 0 HD2 PRO A 86 14.741 -5.770 -7.248 1.00 1.35 H new ATOM 0 HD3 PRO A 86 15.676 -5.657 -8.726 1.00 1.35 H new ATOM 643 N VAL A 87 17.130 -9.989 -5.762 1.00 3.42 N ATOM 644 CA VAL A 87 16.909 -10.725 -4.529 1.00 31.11 C ATOM 645 C VAL A 87 17.456 -9.944 -3.331 1.00 51.41 C ATOM 646 O VAL A 87 17.063 -10.185 -2.188 1.00 33.11 O ATOM 647 CB VAL A 87 17.534 -12.140 -4.595 1.00 34.41 C ATOM 648 CG1 VAL A 87 19.052 -12.077 -4.640 1.00 60.01 C ATOM 649 CG2 VAL A 87 17.059 -13.001 -3.435 1.00 23.33 C ATOM 0 H VAL A 87 18.017 -10.187 -6.225 1.00 3.42 H new ATOM 0 HA VAL A 87 15.833 -10.846 -4.401 1.00 31.11 H new ATOM 0 HB VAL A 87 17.196 -12.605 -5.521 1.00 34.41 H new ATOM 0 HG11 VAL A 87 19.457 -13.088 -4.686 1.00 60.01 H new ATOM 0 HG12 VAL A 87 19.367 -11.520 -5.522 1.00 60.01 H new ATOM 0 HG13 VAL A 87 19.422 -11.578 -3.744 1.00 60.01 H new ATOM 0 HG21 VAL A 87 17.513 -13.989 -3.506 1.00 23.33 H new ATOM 0 HG22 VAL A 87 17.349 -12.535 -2.493 1.00 23.33 H new ATOM 0 HG23 VAL A 87 15.974 -13.097 -3.473 1.00 23.33 H new ATOM 659 N HIS A 88 18.345 -8.990 -3.594 1.00 2.30 N ATOM 660 CA HIS A 88 18.893 -8.162 -2.526 1.00 24.52 C ATOM 661 C HIS A 88 17.901 -7.070 -2.137 1.00 71.34 C ATOM 662 O HIS A 88 17.938 -6.550 -1.018 1.00 21.11 O ATOM 663 CB HIS A 88 20.245 -7.546 -2.929 1.00 42.21 C ATOM 664 CG HIS A 88 20.183 -6.490 -4.002 1.00 2.04 C ATOM 665 ND1 HIS A 88 20.347 -6.744 -5.346 1.00 72.22 N ATOM 666 CD2 HIS A 88 20.001 -5.148 -3.898 1.00 54.13 C ATOM 667 CE1 HIS A 88 20.265 -5.578 -6.000 1.00 62.33 C ATOM 668 NE2 HIS A 88 20.055 -4.579 -5.167 1.00 14.14 N ATOM 0 H HIS A 88 18.697 -8.773 -4.526 1.00 2.30 H new ATOM 0 HA HIS A 88 19.066 -8.803 -1.661 1.00 24.52 H new ATOM 0 HB2 HIS A 88 20.705 -7.111 -2.042 1.00 42.21 H new ATOM 0 HB3 HIS A 88 20.902 -8.346 -3.269 1.00 42.21 H new ATOM 0 HD2 HIS A 88 19.840 -4.608 -2.977 1.00 54.13 H new ATOM 0 HE1 HIS A 88 20.359 -5.471 -7.071 1.00 62.33 H new ATOM 0 HE2 HIS A 88 19.953 -3.592 -5.403 1.00 14.14 H new ATOM 676 N ALA A 89 17.013 -6.731 -3.063 1.00 1.42 N ATOM 677 CA ALA A 89 16.003 -5.711 -2.823 1.00 71.21 C ATOM 678 C ALA A 89 14.850 -5.862 -3.805 1.00 44.13 C ATOM 679 O ALA A 89 14.748 -5.107 -4.771 1.00 61.32 O ATOM 680 CB ALA A 89 16.606 -4.317 -2.927 1.00 43.13 C ATOM 0 H ALA A 89 16.973 -7.151 -3.992 1.00 1.42 H new ATOM 0 HA ALA A 89 15.620 -5.844 -1.811 1.00 71.21 H new ATOM 0 HB1 ALA A 89 15.832 -3.571 -2.744 1.00 43.13 H new ATOM 0 HB2 ALA A 89 17.398 -4.207 -2.187 1.00 43.13 H new ATOM 0 HB3 ALA A 89 17.020 -4.173 -3.925 1.00 43.13 H new ATOM 686 N PRO A 90 13.979 -6.855 -3.586 1.00 13.24 N ATOM 687 CA PRO A 90 12.849 -7.102 -4.469 1.00 22.12 C ATOM 688 C PRO A 90 11.813 -5.996 -4.364 1.00 72.32 C ATOM 689 O PRO A 90 11.620 -5.410 -3.297 1.00 65.33 O ATOM 690 CB PRO A 90 12.260 -8.435 -3.991 1.00 62.42 C ATOM 691 CG PRO A 90 13.167 -8.945 -2.919 1.00 33.22 C ATOM 692 CD PRO A 90 14.020 -7.796 -2.458 1.00 15.35 C ATOM 0 HA PRO A 90 13.156 -7.132 -5.515 1.00 22.12 H new ATOM 0 HB2 PRO A 90 11.249 -8.296 -3.609 1.00 62.42 H new ATOM 0 HB3 PRO A 90 12.195 -9.147 -4.814 1.00 62.42 H new ATOM 0 HG2 PRO A 90 12.588 -9.349 -2.088 1.00 33.22 H new ATOM 0 HG3 PRO A 90 13.789 -9.756 -3.298 1.00 33.22 H new ATOM 0 HD2 PRO A 90 13.626 -7.346 -1.547 1.00 15.35 H new ATOM 0 HD3 PRO A 90 15.039 -8.116 -2.241 1.00 15.35 H new ATOM 700 N LEU A 91 11.159 -5.698 -5.468 1.00 60.41 N ATOM 701 CA LEU A 91 10.158 -4.658 -5.490 1.00 13.22 C ATOM 702 C LEU A 91 8.773 -5.278 -5.381 1.00 63.21 C ATOM 703 O LEU A 91 8.329 -6.022 -6.260 1.00 51.41 O ATOM 704 CB LEU A 91 10.295 -3.817 -6.767 1.00 53.24 C ATOM 705 CG LEU A 91 9.555 -2.470 -6.777 1.00 15.13 C ATOM 706 CD1 LEU A 91 8.058 -2.657 -6.950 1.00 73.44 C ATOM 707 CD2 LEU A 91 9.849 -1.685 -5.507 1.00 35.24 C ATOM 0 H LEU A 91 11.305 -6.165 -6.363 1.00 60.41 H new ATOM 0 HA LEU A 91 10.304 -3.994 -4.638 1.00 13.22 H new ATOM 0 HB2 LEU A 91 11.354 -3.627 -6.940 1.00 53.24 H new ATOM 0 HB3 LEU A 91 9.937 -4.411 -7.608 1.00 53.24 H new ATOM 0 HG LEU A 91 9.921 -1.901 -7.632 1.00 15.13 H new ATOM 0 HD11 LEU A 91 7.568 -1.684 -6.952 1.00 73.44 H new ATOM 0 HD12 LEU A 91 7.861 -3.165 -7.894 1.00 73.44 H new ATOM 0 HD13 LEU A 91 7.669 -3.257 -6.128 1.00 73.44 H new ATOM 0 HD21 LEU A 91 9.315 -0.735 -5.535 1.00 35.24 H new ATOM 0 HD22 LEU A 91 9.522 -2.260 -4.640 1.00 35.24 H new ATOM 0 HD23 LEU A 91 10.920 -1.497 -5.435 1.00 35.24 H new ATOM 719 N PHE A 92 8.110 -4.975 -4.283 1.00 13.12 N ATOM 720 CA PHE A 92 6.764 -5.455 -4.041 1.00 53.44 C ATOM 721 C PHE A 92 5.786 -4.333 -4.343 1.00 44.45 C ATOM 722 O PHE A 92 6.010 -3.190 -3.951 1.00 54.22 O ATOM 723 CB PHE A 92 6.594 -5.931 -2.588 1.00 5.25 C ATOM 724 CG PHE A 92 7.358 -7.182 -2.246 1.00 63.54 C ATOM 725 CD1 PHE A 92 8.745 -7.205 -2.275 1.00 30.34 C ATOM 726 CD2 PHE A 92 6.684 -8.334 -1.875 1.00 13.44 C ATOM 727 CE1 PHE A 92 9.440 -8.352 -1.944 1.00 64.14 C ATOM 728 CE2 PHE A 92 7.373 -9.483 -1.545 1.00 45.00 C ATOM 729 CZ PHE A 92 8.753 -9.493 -1.578 1.00 52.53 C ATOM 0 H PHE A 92 8.487 -4.392 -3.536 1.00 13.12 H new ATOM 0 HA PHE A 92 6.569 -6.308 -4.690 1.00 53.44 H new ATOM 0 HB2 PHE A 92 6.912 -5.132 -1.918 1.00 5.25 H new ATOM 0 HB3 PHE A 92 5.535 -6.104 -2.398 1.00 5.25 H new ATOM 0 HD1 PHE A 92 9.288 -6.316 -2.560 1.00 30.34 H new ATOM 0 HD2 PHE A 92 5.604 -8.333 -1.844 1.00 13.44 H new ATOM 0 HE1 PHE A 92 10.520 -8.357 -1.971 1.00 64.14 H new ATOM 0 HE2 PHE A 92 6.833 -10.374 -1.261 1.00 45.00 H new ATOM 0 HZ PHE A 92 9.294 -10.391 -1.318 1.00 52.53 H new ATOM 739 N THR A 93 4.721 -4.650 -5.055 1.00 5.25 N ATOM 740 CA THR A 93 3.747 -3.651 -5.449 1.00 22.32 C ATOM 741 C THR A 93 2.379 -3.990 -4.871 1.00 22.44 C ATOM 742 O THR A 93 1.694 -4.898 -5.350 1.00 61.13 O ATOM 743 CB THR A 93 3.652 -3.549 -6.981 1.00 4.01 C ATOM 744 OG1 THR A 93 4.969 -3.426 -7.531 1.00 41.44 O ATOM 745 CG2 THR A 93 2.813 -2.351 -7.401 1.00 31.51 C ATOM 0 H THR A 93 4.508 -5.596 -5.373 1.00 5.25 H new ATOM 0 HA THR A 93 4.075 -2.688 -5.057 1.00 22.32 H new ATOM 0 HB THR A 93 3.171 -4.452 -7.357 1.00 4.01 H new ATOM 0 HG1 THR A 93 4.906 -3.203 -8.483 1.00 41.44 H new ATOM 0 HG21 THR A 93 2.764 -2.305 -8.489 1.00 31.51 H new ATOM 0 HG22 THR A 93 1.806 -2.452 -6.996 1.00 31.51 H new ATOM 0 HG23 THR A 93 3.267 -1.437 -7.019 1.00 31.51 H new ATOM 753 N ILE A 94 2.010 -3.278 -3.823 1.00 71.33 N ATOM 754 CA ILE A 94 0.729 -3.468 -3.167 1.00 41.41 C ATOM 755 C ILE A 94 -0.238 -2.389 -3.619 1.00 33.11 C ATOM 756 O ILE A 94 0.093 -1.206 -3.597 1.00 41.34 O ATOM 757 CB ILE A 94 0.876 -3.396 -1.630 1.00 44.13 C ATOM 758 CG1 ILE A 94 1.780 -4.525 -1.120 1.00 1.13 C ATOM 759 CG2 ILE A 94 -0.488 -3.446 -0.948 1.00 45.11 C ATOM 760 CD1 ILE A 94 1.086 -5.862 -0.982 1.00 21.45 C ATOM 0 H ILE A 94 2.589 -2.552 -3.402 1.00 71.33 H new ATOM 0 HA ILE A 94 0.351 -4.454 -3.439 1.00 41.41 H new ATOM 0 HB ILE A 94 1.343 -2.443 -1.379 1.00 44.13 H new ATOM 0 HG12 ILE A 94 2.624 -4.635 -1.801 1.00 1.13 H new ATOM 0 HG13 ILE A 94 2.188 -4.239 -0.151 1.00 1.13 H new ATOM 0 HG21 ILE A 94 -0.357 -3.394 0.133 1.00 45.11 H new ATOM 0 HG22 ILE A 94 -1.093 -2.602 -1.281 1.00 45.11 H new ATOM 0 HG23 ILE A 94 -0.991 -4.378 -1.208 1.00 45.11 H new ATOM 0 HD11 ILE A 94 1.796 -6.604 -0.616 1.00 21.45 H new ATOM 0 HD12 ILE A 94 0.260 -5.772 -0.277 1.00 21.45 H new ATOM 0 HD13 ILE A 94 0.702 -6.175 -1.953 1.00 21.45 H new ATOM 772 N SER A 95 -1.414 -2.790 -4.048 1.00 41.35 N ATOM 773 CA SER A 95 -2.438 -1.835 -4.406 1.00 12.22 C ATOM 774 C SER A 95 -3.601 -1.929 -3.443 1.00 74.24 C ATOM 775 O SER A 95 -4.040 -3.024 -3.083 1.00 11.04 O ATOM 776 CB SER A 95 -2.911 -2.051 -5.843 1.00 23.01 C ATOM 777 OG SER A 95 -3.027 -3.428 -6.155 1.00 52.55 O ATOM 0 H SER A 95 -1.684 -3.768 -4.157 1.00 41.35 H new ATOM 0 HA SER A 95 -2.010 -0.835 -4.341 1.00 12.22 H new ATOM 0 HB2 SER A 95 -3.875 -1.563 -5.986 1.00 23.01 H new ATOM 0 HB3 SER A 95 -2.210 -1.580 -6.532 1.00 23.01 H new ATOM 0 HG SER A 95 -2.724 -3.582 -7.074 1.00 52.55 H new ATOM 783 N VAL A 96 -4.073 -0.783 -3.001 1.00 12.43 N ATOM 784 CA VAL A 96 -5.234 -0.728 -2.141 1.00 43.44 C ATOM 785 C VAL A 96 -6.209 0.318 -2.655 1.00 24.43 C ATOM 786 O VAL A 96 -5.832 1.456 -2.941 1.00 2.44 O ATOM 787 CB VAL A 96 -4.856 -0.438 -0.671 1.00 12.14 C ATOM 788 CG1 VAL A 96 -4.119 0.887 -0.537 1.00 64.00 C ATOM 789 CG2 VAL A 96 -6.097 -0.465 0.208 1.00 52.41 C ATOM 0 H VAL A 96 -3.668 0.126 -3.225 1.00 12.43 H new ATOM 0 HA VAL A 96 -5.709 -1.709 -2.162 1.00 43.44 H new ATOM 0 HB VAL A 96 -4.177 -1.222 -0.335 1.00 12.14 H new ATOM 0 HG11 VAL A 96 -3.868 1.060 0.510 1.00 64.00 H new ATOM 0 HG12 VAL A 96 -3.204 0.856 -1.129 1.00 64.00 H new ATOM 0 HG13 VAL A 96 -4.756 1.696 -0.896 1.00 64.00 H new ATOM 0 HG21 VAL A 96 -5.816 -0.259 1.241 1.00 52.41 H new ATOM 0 HG22 VAL A 96 -6.802 0.293 -0.134 1.00 52.41 H new ATOM 0 HG23 VAL A 96 -6.564 -1.448 0.148 1.00 52.41 H new ATOM 799 N GLU A 97 -7.452 -0.078 -2.815 1.00 31.25 N ATOM 800 CA GLU A 97 -8.467 0.841 -3.270 1.00 35.03 C ATOM 801 C GLU A 97 -9.230 1.386 -2.076 1.00 45.31 C ATOM 802 O GLU A 97 -9.937 0.654 -1.382 1.00 13.13 O ATOM 803 CB GLU A 97 -9.403 0.150 -4.249 1.00 11.53 C ATOM 804 CG GLU A 97 -10.157 1.117 -5.141 1.00 30.44 C ATOM 805 CD GLU A 97 -10.794 0.431 -6.326 1.00 14.15 C ATOM 806 OE1 GLU A 97 -11.811 -0.261 -6.138 1.00 51.21 O ATOM 807 OE2 GLU A 97 -10.285 0.590 -7.457 1.00 30.44 O ATOM 0 H GLU A 97 -7.782 -1.027 -2.637 1.00 31.25 H new ATOM 0 HA GLU A 97 -7.995 1.674 -3.791 1.00 35.03 H new ATOM 0 HB2 GLU A 97 -8.826 -0.534 -4.872 1.00 11.53 H new ATOM 0 HB3 GLU A 97 -10.119 -0.454 -3.692 1.00 11.53 H new ATOM 0 HG2 GLU A 97 -10.929 1.619 -4.557 1.00 30.44 H new ATOM 0 HG3 GLU A 97 -9.473 1.888 -5.496 1.00 30.44 H new ATOM 814 N VAL A 98 -9.055 2.666 -1.828 1.00 21.40 N ATOM 815 CA VAL A 98 -9.641 3.308 -0.669 1.00 52.24 C ATOM 816 C VAL A 98 -10.514 4.475 -1.095 1.00 70.54 C ATOM 817 O VAL A 98 -10.062 5.367 -1.817 1.00 62.15 O ATOM 818 CB VAL A 98 -8.556 3.815 0.305 1.00 45.24 C ATOM 819 CG1 VAL A 98 -9.184 4.464 1.523 1.00 51.31 C ATOM 820 CG2 VAL A 98 -7.631 2.684 0.723 1.00 43.02 C ATOM 0 H VAL A 98 -8.506 3.289 -2.420 1.00 21.40 H new ATOM 0 HA VAL A 98 -10.248 2.562 -0.156 1.00 52.24 H new ATOM 0 HB VAL A 98 -7.963 4.567 -0.217 1.00 45.24 H new ATOM 0 HG11 VAL A 98 -8.400 4.813 2.194 1.00 51.31 H new ATOM 0 HG12 VAL A 98 -9.796 5.310 1.210 1.00 51.31 H new ATOM 0 HG13 VAL A 98 -9.808 3.736 2.042 1.00 51.31 H new ATOM 0 HG21 VAL A 98 -6.875 3.067 1.409 1.00 43.02 H new ATOM 0 HG22 VAL A 98 -8.210 1.905 1.219 1.00 43.02 H new ATOM 0 HG23 VAL A 98 -7.143 2.268 -0.159 1.00 43.02 H new ATOM 830 N ASP A 99 -11.781 4.433 -0.681 1.00 21.32 N ATOM 831 CA ASP A 99 -12.728 5.525 -0.914 1.00 20.23 C ATOM 832 C ASP A 99 -13.078 5.648 -2.401 1.00 22.24 C ATOM 833 O ASP A 99 -13.844 6.521 -2.804 1.00 24.14 O ATOM 834 CB ASP A 99 -12.146 6.842 -0.381 1.00 70.22 C ATOM 835 CG ASP A 99 -13.162 7.963 -0.313 1.00 22.43 C ATOM 836 OD1 ASP A 99 -14.025 7.928 0.587 1.00 51.51 O ATOM 837 OD2 ASP A 99 -13.077 8.898 -1.136 1.00 63.43 O ATOM 0 H ASP A 99 -12.180 3.642 -0.175 1.00 21.32 H new ATOM 0 HA ASP A 99 -13.650 5.303 -0.377 1.00 20.23 H new ATOM 0 HB2 ASP A 99 -11.735 6.673 0.614 1.00 70.22 H new ATOM 0 HB3 ASP A 99 -11.318 7.150 -1.020 1.00 70.22 H new ATOM 842 N GLY A 100 -12.535 4.747 -3.206 1.00 13.52 N ATOM 843 CA GLY A 100 -12.751 4.796 -4.638 1.00 15.04 C ATOM 844 C GLY A 100 -11.461 5.036 -5.397 1.00 62.42 C ATOM 845 O GLY A 100 -11.381 4.792 -6.601 1.00 32.11 O ATOM 0 H GLY A 100 -11.944 3.977 -2.891 1.00 13.52 H new ATOM 0 HA2 GLY A 100 -13.198 3.859 -4.970 1.00 15.04 H new ATOM 0 HA3 GLY A 100 -13.462 5.589 -4.871 1.00 15.04 H new ATOM 849 N GLN A 101 -10.452 5.515 -4.689 1.00 55.35 N ATOM 850 CA GLN A 101 -9.154 5.782 -5.287 1.00 70.41 C ATOM 851 C GLN A 101 -8.199 4.628 -5.040 1.00 13.42 C ATOM 852 O GLN A 101 -8.162 4.064 -3.949 1.00 33.20 O ATOM 853 CB GLN A 101 -8.575 7.084 -4.738 1.00 73.14 C ATOM 854 CG GLN A 101 -9.122 8.314 -5.438 1.00 41.44 C ATOM 855 CD GLN A 101 -8.739 8.344 -6.904 1.00 13.34 C ATOM 856 OE1 GLN A 101 -7.716 8.912 -7.279 1.00 21.43 O ATOM 857 NE2 GLN A 101 -9.541 7.706 -7.743 1.00 2.52 N ATOM 0 H GLN A 101 -10.507 5.728 -3.693 1.00 55.35 H new ATOM 0 HA GLN A 101 -9.287 5.887 -6.364 1.00 70.41 H new ATOM 0 HB2 GLN A 101 -8.793 7.152 -3.672 1.00 73.14 H new ATOM 0 HB3 GLN A 101 -7.490 7.066 -4.841 1.00 73.14 H new ATOM 0 HG2 GLN A 101 -10.208 8.332 -5.346 1.00 41.44 H new ATOM 0 HG3 GLN A 101 -8.745 9.210 -4.945 1.00 41.44 H new ATOM 0 HE21 GLN A 101 -10.382 7.246 -7.394 1.00 2.52 H new ATOM 0 HE22 GLN A 101 -9.318 7.675 -8.738 1.00 2.52 H new ATOM 866 N LYS A 102 -7.432 4.278 -6.056 1.00 32.14 N ATOM 867 CA LYS A 102 -6.522 3.156 -5.961 1.00 11.01 C ATOM 868 C LYS A 102 -5.113 3.658 -5.704 1.00 11.55 C ATOM 869 O LYS A 102 -4.477 4.244 -6.580 1.00 14.35 O ATOM 870 CB LYS A 102 -6.579 2.318 -7.242 1.00 4.54 C ATOM 871 CG LYS A 102 -5.991 0.916 -7.102 1.00 51.01 C ATOM 872 CD LYS A 102 -4.465 0.911 -7.116 1.00 54.24 C ATOM 873 CE LYS A 102 -3.904 1.460 -8.422 1.00 64.42 C ATOM 874 NZ LYS A 102 -4.256 0.611 -9.593 1.00 74.10 N ATOM 0 H LYS A 102 -7.422 4.756 -6.957 1.00 32.14 H new ATOM 0 HA LYS A 102 -6.821 2.520 -5.128 1.00 11.01 H new ATOM 0 HB2 LYS A 102 -7.618 2.233 -7.561 1.00 4.54 H new ATOM 0 HB3 LYS A 102 -6.045 2.846 -8.032 1.00 4.54 H new ATOM 0 HG2 LYS A 102 -6.343 0.471 -6.171 1.00 51.01 H new ATOM 0 HG3 LYS A 102 -6.359 0.290 -7.914 1.00 51.01 H new ATOM 0 HD2 LYS A 102 -4.093 1.507 -6.283 1.00 54.24 H new ATOM 0 HD3 LYS A 102 -4.104 -0.107 -6.966 1.00 54.24 H new ATOM 0 HE2 LYS A 102 -4.284 2.469 -8.581 1.00 64.42 H new ATOM 0 HE3 LYS A 102 -2.819 1.536 -8.345 1.00 64.42 H new ATOM 0 HZ1 LYS A 102 -3.756 0.958 -10.436 1.00 74.10 H new ATOM 0 HZ2 LYS A 102 -3.977 -0.373 -9.405 1.00 74.10 H new ATOM 0 HZ3 LYS A 102 -5.282 0.654 -9.757 1.00 74.10 H new ATOM 888 N TYR A 103 -4.639 3.426 -4.500 1.00 31.12 N ATOM 889 CA TYR A 103 -3.318 3.865 -4.105 1.00 25.05 C ATOM 890 C TYR A 103 -2.331 2.716 -4.238 1.00 62.11 C ATOM 891 O TYR A 103 -2.585 1.610 -3.758 1.00 72.34 O ATOM 892 CB TYR A 103 -3.352 4.388 -2.670 1.00 20.34 C ATOM 893 CG TYR A 103 -4.396 5.462 -2.456 1.00 11.52 C ATOM 894 CD1 TYR A 103 -4.131 6.788 -2.770 1.00 74.23 C ATOM 895 CD2 TYR A 103 -5.650 5.146 -1.946 1.00 43.41 C ATOM 896 CE1 TYR A 103 -5.084 7.769 -2.579 1.00 70.31 C ATOM 897 CE2 TYR A 103 -6.607 6.123 -1.754 1.00 61.04 C ATOM 898 CZ TYR A 103 -6.320 7.432 -2.072 1.00 32.12 C ATOM 899 OH TYR A 103 -7.268 8.408 -1.877 1.00 50.12 O ATOM 0 H TYR A 103 -5.154 2.931 -3.771 1.00 31.12 H new ATOM 0 HA TYR A 103 -2.995 4.675 -4.759 1.00 25.05 H new ATOM 0 HB2 TYR A 103 -3.548 3.558 -1.991 1.00 20.34 H new ATOM 0 HB3 TYR A 103 -2.371 4.786 -2.411 1.00 20.34 H new ATOM 0 HD1 TYR A 103 -3.164 7.057 -3.170 1.00 74.23 H new ATOM 0 HD2 TYR A 103 -5.879 4.121 -1.696 1.00 43.41 H new ATOM 0 HE1 TYR A 103 -4.861 8.796 -2.826 1.00 70.31 H new ATOM 0 HE2 TYR A 103 -7.576 5.862 -1.356 1.00 61.04 H new ATOM 0 HH TYR A 103 -8.084 8.004 -1.515 1.00 50.12 H new ATOM 909 N LEU A 104 -1.221 2.977 -4.909 1.00 25.33 N ATOM 910 CA LEU A 104 -0.232 1.945 -5.169 1.00 70.33 C ATOM 911 C LEU A 104 0.994 2.160 -4.292 1.00 21.45 C ATOM 912 O LEU A 104 1.468 3.286 -4.143 1.00 72.33 O ATOM 913 CB LEU A 104 0.176 1.955 -6.645 1.00 44.32 C ATOM 914 CG LEU A 104 0.821 0.664 -7.140 1.00 3.20 C ATOM 915 CD1 LEU A 104 -0.199 -0.462 -7.140 1.00 70.22 C ATOM 916 CD2 LEU A 104 1.410 0.852 -8.529 1.00 2.33 C ATOM 0 H LEU A 104 -0.983 3.895 -5.283 1.00 25.33 H new ATOM 0 HA LEU A 104 -0.673 0.977 -4.933 1.00 70.33 H new ATOM 0 HB2 LEU A 104 -0.708 2.158 -7.250 1.00 44.32 H new ATOM 0 HB3 LEU A 104 0.871 2.778 -6.810 1.00 44.32 H new ATOM 0 HG LEU A 104 1.634 0.401 -6.463 1.00 3.20 H new ATOM 0 HD11 LEU A 104 0.271 -1.379 -7.495 1.00 70.22 H new ATOM 0 HD12 LEU A 104 -0.573 -0.614 -6.127 1.00 70.22 H new ATOM 0 HD13 LEU A 104 -1.028 -0.202 -7.798 1.00 70.22 H new ATOM 0 HD21 LEU A 104 1.864 -0.082 -8.861 1.00 2.33 H new ATOM 0 HD22 LEU A 104 0.620 1.138 -9.223 1.00 2.33 H new ATOM 0 HD23 LEU A 104 2.168 1.634 -8.500 1.00 2.33 H new ATOM 928 N GLY A 105 1.498 1.083 -3.717 1.00 41.12 N ATOM 929 CA GLY A 105 2.654 1.174 -2.851 1.00 45.33 C ATOM 930 C GLY A 105 3.743 0.220 -3.272 1.00 33.32 C ATOM 931 O GLY A 105 3.485 -0.966 -3.482 1.00 74.03 O ATOM 0 H GLY A 105 1.126 0.141 -3.835 1.00 41.12 H new ATOM 0 HA2 GLY A 105 3.039 2.194 -2.864 1.00 45.33 H new ATOM 0 HA3 GLY A 105 2.358 0.958 -1.825 1.00 45.33 H new ATOM 935 N GLN A 106 4.956 0.723 -3.404 1.00 44.21 N ATOM 936 CA GLN A 106 6.055 -0.091 -3.885 1.00 5.12 C ATOM 937 C GLN A 106 7.205 -0.084 -2.891 1.00 42.42 C ATOM 938 O GLN A 106 7.824 0.950 -2.652 1.00 65.32 O ATOM 939 CB GLN A 106 6.522 0.412 -5.245 1.00 1.34 C ATOM 940 CG GLN A 106 5.383 0.587 -6.233 1.00 61.31 C ATOM 941 CD GLN A 106 5.857 0.615 -7.663 1.00 23.31 C ATOM 942 OE1 GLN A 106 6.206 1.666 -8.199 1.00 34.22 O ATOM 943 NE2 GLN A 106 5.865 -0.547 -8.290 1.00 42.33 N ATOM 0 H GLN A 106 5.204 1.688 -3.186 1.00 44.21 H new ATOM 0 HA GLN A 106 5.705 -1.118 -3.992 1.00 5.12 H new ATOM 0 HB2 GLN A 106 7.035 1.365 -5.118 1.00 1.34 H new ATOM 0 HB3 GLN A 106 7.248 -0.289 -5.656 1.00 1.34 H new ATOM 0 HG2 GLN A 106 4.669 -0.227 -6.107 1.00 61.31 H new ATOM 0 HG3 GLN A 106 4.853 1.514 -6.011 1.00 61.31 H new ATOM 0 HE21 GLN A 106 5.566 -1.392 -7.802 1.00 42.33 H new ATOM 0 HE22 GLN A 106 6.170 -0.600 -9.262 1.00 42.33 H new ATOM 952 N GLY A 107 7.482 -1.244 -2.317 1.00 62.53 N ATOM 953 CA GLY A 107 8.519 -1.354 -1.311 1.00 73.31 C ATOM 954 C GLY A 107 9.377 -2.584 -1.507 1.00 32.13 C ATOM 955 O GLY A 107 9.241 -3.285 -2.505 1.00 63.13 O ATOM 0 H GLY A 107 7.003 -2.119 -2.532 1.00 62.53 H new ATOM 0 HA2 GLY A 107 9.149 -0.465 -1.342 1.00 73.31 H new ATOM 0 HA3 GLY A 107 8.062 -1.386 -0.322 1.00 73.31 H new ATOM 959 N ARG A 108 10.245 -2.863 -0.543 1.00 20.33 N ATOM 960 CA ARG A 108 11.173 -3.986 -0.654 1.00 23.13 C ATOM 961 C ARG A 108 10.585 -5.253 -0.044 1.00 75.30 C ATOM 962 O ARG A 108 11.223 -6.303 -0.029 1.00 72.31 O ATOM 963 CB ARG A 108 12.504 -3.647 0.018 1.00 62.31 C ATOM 964 CG ARG A 108 13.199 -2.451 -0.610 1.00 42.23 C ATOM 965 CD ARG A 108 13.435 -2.669 -2.096 1.00 23.34 C ATOM 966 NE ARG A 108 14.005 -1.489 -2.739 1.00 30.44 N ATOM 967 CZ ARG A 108 14.093 -1.331 -4.059 1.00 65.10 C ATOM 968 NH1 ARG A 108 13.700 -2.299 -4.879 1.00 20.30 N ATOM 969 NH2 ARG A 108 14.590 -0.211 -4.564 1.00 44.44 N ATOM 0 H ARG A 108 10.327 -2.330 0.323 1.00 20.33 H new ATOM 0 HA ARG A 108 11.347 -4.170 -1.714 1.00 23.13 H new ATOM 0 HB2 ARG A 108 12.330 -3.445 1.075 1.00 62.31 H new ATOM 0 HB3 ARG A 108 13.163 -4.513 -0.037 1.00 62.31 H new ATOM 0 HG2 ARG A 108 12.593 -1.557 -0.463 1.00 42.23 H new ATOM 0 HG3 ARG A 108 14.152 -2.277 -0.110 1.00 42.23 H new ATOM 0 HD2 ARG A 108 14.105 -3.517 -2.236 1.00 23.34 H new ATOM 0 HD3 ARG A 108 12.492 -2.925 -2.579 1.00 23.34 H new ATOM 0 HE ARG A 108 14.357 -0.741 -2.142 1.00 30.44 H new ATOM 0 HH11 ARG A 108 13.328 -3.170 -4.499 1.00 20.30 H new ATOM 0 HH12 ARG A 108 13.770 -2.172 -5.889 1.00 20.30 H new ATOM 0 HH21 ARG A 108 14.906 0.533 -3.942 1.00 44.44 H new ATOM 0 HH22 ARG A 108 14.656 -0.093 -5.575 1.00 44.44 H new ATOM 983 N SER A 109 9.366 -5.145 0.458 1.00 74.31 N ATOM 984 CA SER A 109 8.668 -6.273 1.062 1.00 44.24 C ATOM 985 C SER A 109 7.170 -5.994 1.049 1.00 54.23 C ATOM 986 O SER A 109 6.762 -4.850 0.828 1.00 70.21 O ATOM 987 CB SER A 109 9.156 -6.498 2.500 1.00 14.31 C ATOM 988 OG SER A 109 10.563 -6.703 2.546 1.00 64.54 O ATOM 0 H SER A 109 8.832 -4.276 0.460 1.00 74.31 H new ATOM 0 HA SER A 109 8.876 -7.177 0.489 1.00 44.24 H new ATOM 0 HB2 SER A 109 8.892 -5.637 3.114 1.00 14.31 H new ATOM 0 HB3 SER A 109 8.647 -7.362 2.927 1.00 14.31 H new ATOM 0 HG SER A 109 10.899 -6.872 1.641 1.00 64.54 H new ATOM 994 N LYS A 110 6.358 -7.029 1.277 1.00 64.32 N ATOM 995 CA LYS A 110 4.902 -6.873 1.332 1.00 40.13 C ATOM 996 C LYS A 110 4.529 -5.785 2.327 1.00 2.31 C ATOM 997 O LYS A 110 3.665 -4.952 2.066 1.00 52.24 O ATOM 998 CB LYS A 110 4.225 -8.174 1.771 1.00 23.22 C ATOM 999 CG LYS A 110 4.157 -9.251 0.705 1.00 62.04 C ATOM 1000 CD LYS A 110 3.541 -10.522 1.274 1.00 63.23 C ATOM 1001 CE LYS A 110 3.118 -11.491 0.185 1.00 34.23 C ATOM 1002 NZ LYS A 110 2.562 -12.747 0.758 1.00 61.12 N ATOM 0 H LYS A 110 6.684 -7.984 1.427 1.00 64.32 H new ATOM 0 HA LYS A 110 4.563 -6.606 0.331 1.00 40.13 H new ATOM 0 HB2 LYS A 110 4.759 -8.571 2.634 1.00 23.22 H new ATOM 0 HB3 LYS A 110 3.212 -7.946 2.101 1.00 23.22 H new ATOM 0 HG2 LYS A 110 3.565 -8.899 -0.140 1.00 62.04 H new ATOM 0 HG3 LYS A 110 5.158 -9.462 0.327 1.00 62.04 H new ATOM 0 HD2 LYS A 110 4.260 -11.009 1.932 1.00 63.23 H new ATOM 0 HD3 LYS A 110 2.675 -10.263 1.884 1.00 63.23 H new ATOM 0 HE2 LYS A 110 2.371 -11.019 -0.453 1.00 34.23 H new ATOM 0 HE3 LYS A 110 3.974 -11.726 -0.447 1.00 34.23 H new ATOM 0 HZ1 LYS A 110 2.283 -13.387 -0.013 1.00 61.12 H new ATOM 0 HZ2 LYS A 110 3.284 -13.209 1.347 1.00 61.12 H new ATOM 0 HZ3 LYS A 110 1.730 -12.524 1.341 1.00 61.12 H new ATOM 1016 N LYS A 111 5.203 -5.817 3.468 1.00 64.14 N ATOM 1017 CA LYS A 111 4.974 -4.875 4.550 1.00 45.03 C ATOM 1018 C LYS A 111 5.271 -3.445 4.108 1.00 11.25 C ATOM 1019 O LYS A 111 4.430 -2.557 4.248 1.00 63.24 O ATOM 1020 CB LYS A 111 5.857 -5.264 5.735 1.00 4.14 C ATOM 1021 CG LYS A 111 5.884 -4.246 6.856 1.00 4.24 C ATOM 1022 CD LYS A 111 6.838 -4.679 7.952 1.00 71.21 C ATOM 1023 CE LYS A 111 7.067 -3.570 8.956 1.00 50.24 C ATOM 1024 NZ LYS A 111 8.007 -3.987 10.030 1.00 75.12 N ATOM 0 H LYS A 111 5.930 -6.504 3.669 1.00 64.14 H new ATOM 0 HA LYS A 111 3.925 -4.914 4.842 1.00 45.03 H new ATOM 0 HB2 LYS A 111 5.509 -6.217 6.134 1.00 4.14 H new ATOM 0 HB3 LYS A 111 6.875 -5.420 5.378 1.00 4.14 H new ATOM 0 HG2 LYS A 111 6.189 -3.275 6.465 1.00 4.24 H new ATOM 0 HG3 LYS A 111 4.882 -4.124 7.267 1.00 4.24 H new ATOM 0 HD2 LYS A 111 6.436 -5.555 8.461 1.00 71.21 H new ATOM 0 HD3 LYS A 111 7.790 -4.975 7.512 1.00 71.21 H new ATOM 0 HE2 LYS A 111 7.464 -2.693 8.445 1.00 50.24 H new ATOM 0 HE3 LYS A 111 6.115 -3.277 9.399 1.00 50.24 H new ATOM 0 HZ1 LYS A 111 8.140 -3.202 10.699 1.00 75.12 H new ATOM 0 HZ2 LYS A 111 7.616 -4.809 10.533 1.00 75.12 H new ATOM 0 HZ3 LYS A 111 8.923 -4.242 9.610 1.00 75.12 H new ATOM 1038 N VAL A 112 6.467 -3.238 3.567 1.00 31.43 N ATOM 1039 CA VAL A 112 6.890 -1.918 3.107 1.00 12.13 C ATOM 1040 C VAL A 112 5.927 -1.380 2.052 1.00 13.30 C ATOM 1041 O VAL A 112 5.444 -0.256 2.158 1.00 73.45 O ATOM 1042 CB VAL A 112 8.316 -1.958 2.512 1.00 72.11 C ATOM 1043 CG1 VAL A 112 8.810 -0.554 2.197 1.00 75.12 C ATOM 1044 CG2 VAL A 112 9.277 -2.664 3.457 1.00 44.52 C ATOM 0 H VAL A 112 7.164 -3.971 3.435 1.00 31.43 H new ATOM 0 HA VAL A 112 6.888 -1.259 3.975 1.00 12.13 H new ATOM 0 HB VAL A 112 8.277 -2.523 1.581 1.00 72.11 H new ATOM 0 HG11 VAL A 112 9.815 -0.607 1.779 1.00 75.12 H new ATOM 0 HG12 VAL A 112 8.141 -0.087 1.474 1.00 75.12 H new ATOM 0 HG13 VAL A 112 8.828 0.039 3.111 1.00 75.12 H new ATOM 0 HG21 VAL A 112 10.274 -2.680 3.017 1.00 44.52 H new ATOM 0 HG22 VAL A 112 9.308 -2.132 4.408 1.00 44.52 H new ATOM 0 HG23 VAL A 112 8.938 -3.686 3.624 1.00 44.52 H new ATOM 1054 N ALA A 113 5.632 -2.209 1.057 1.00 2.41 N ATOM 1055 CA ALA A 113 4.764 -1.815 -0.046 1.00 54.12 C ATOM 1056 C ALA A 113 3.356 -1.493 0.439 1.00 13.32 C ATOM 1057 O ALA A 113 2.711 -0.567 -0.052 1.00 72.14 O ATOM 1058 CB ALA A 113 4.726 -2.913 -1.091 1.00 11.32 C ATOM 0 H ALA A 113 5.984 -3.164 0.992 1.00 2.41 H new ATOM 0 HA ALA A 113 5.173 -0.909 -0.492 1.00 54.12 H new ATOM 0 HB1 ALA A 113 4.076 -2.612 -1.912 1.00 11.32 H new ATOM 0 HB2 ALA A 113 5.732 -3.089 -1.471 1.00 11.32 H new ATOM 0 HB3 ALA A 113 4.343 -3.829 -0.642 1.00 11.32 H new ATOM 1064 N ARG A 114 2.893 -2.264 1.410 1.00 21.41 N ATOM 1065 CA ARG A 114 1.573 -2.075 1.989 1.00 32.03 C ATOM 1066 C ARG A 114 1.491 -0.722 2.689 1.00 51.25 C ATOM 1067 O ARG A 114 0.563 0.057 2.467 1.00 53.12 O ATOM 1068 CB ARG A 114 1.307 -3.204 2.974 1.00 10.01 C ATOM 1069 CG ARG A 114 -0.128 -3.320 3.428 1.00 62.23 C ATOM 1070 CD ARG A 114 -0.279 -4.463 4.410 1.00 62.43 C ATOM 1071 NE ARG A 114 0.370 -5.683 3.927 1.00 73.44 N ATOM 1072 CZ ARG A 114 -0.135 -6.910 4.058 1.00 53.13 C ATOM 1073 NH1 ARG A 114 -1.350 -7.092 4.555 1.00 75.42 N ATOM 1074 NH2 ARG A 114 0.571 -7.965 3.668 1.00 13.01 N ATOM 0 H ARG A 114 3.420 -3.036 1.818 1.00 21.41 H new ATOM 0 HA ARG A 114 0.818 -2.092 1.203 1.00 32.03 H new ATOM 0 HB2 ARG A 114 1.606 -4.146 2.515 1.00 10.01 H new ATOM 0 HB3 ARG A 114 1.940 -3.061 3.849 1.00 10.01 H new ATOM 0 HG2 ARG A 114 -0.445 -2.387 3.894 1.00 62.23 H new ATOM 0 HG3 ARG A 114 -0.777 -3.483 2.567 1.00 62.23 H new ATOM 0 HD2 ARG A 114 0.152 -4.177 5.370 1.00 62.43 H new ATOM 0 HD3 ARG A 114 -1.338 -4.658 4.581 1.00 62.43 H new ATOM 0 HE ARG A 114 1.271 -5.588 3.458 1.00 73.44 H new ATOM 0 HH11 ARG A 114 -1.909 -6.289 4.842 1.00 75.42 H new ATOM 0 HH12 ARG A 114 -1.726 -8.035 4.651 1.00 75.42 H new ATOM 0 HH21 ARG A 114 1.500 -7.837 3.268 1.00 13.01 H new ATOM 0 HH22 ARG A 114 0.184 -8.903 3.769 1.00 13.01 H new ATOM 1088 N ILE A 115 2.473 -0.466 3.542 1.00 31.31 N ATOM 1089 CA ILE A 115 2.625 0.827 4.206 1.00 54.13 C ATOM 1090 C ILE A 115 2.717 1.971 3.186 1.00 35.51 C ATOM 1091 O ILE A 115 2.061 3.002 3.340 1.00 74.33 O ATOM 1092 CB ILE A 115 3.872 0.820 5.117 1.00 1.11 C ATOM 1093 CG1 ILE A 115 3.630 -0.127 6.298 1.00 71.30 C ATOM 1094 CG2 ILE A 115 4.215 2.224 5.602 1.00 23.01 C ATOM 1095 CD1 ILE A 115 4.826 -0.299 7.205 1.00 42.33 C ATOM 0 H ILE A 115 3.189 -1.147 3.795 1.00 31.31 H new ATOM 0 HA ILE A 115 1.740 0.994 4.819 1.00 54.13 H new ATOM 0 HB ILE A 115 4.727 0.465 4.541 1.00 1.11 H new ATOM 0 HG12 ILE A 115 2.793 0.249 6.886 1.00 71.30 H new ATOM 0 HG13 ILE A 115 3.336 -1.103 5.913 1.00 71.30 H new ATOM 0 HG21 ILE A 115 5.097 2.183 6.241 1.00 23.01 H new ATOM 0 HG22 ILE A 115 4.417 2.866 4.745 1.00 23.01 H new ATOM 0 HG23 ILE A 115 3.376 2.628 6.168 1.00 23.01 H new ATOM 0 HD11 ILE A 115 4.573 -0.983 8.015 1.00 42.33 H new ATOM 0 HD12 ILE A 115 5.660 -0.706 6.634 1.00 42.33 H new ATOM 0 HD13 ILE A 115 5.109 0.668 7.622 1.00 42.33 H new ATOM 1107 N GLU A 116 3.515 1.781 2.140 1.00 23.23 N ATOM 1108 CA GLU A 116 3.656 2.781 1.080 1.00 23.55 C ATOM 1109 C GLU A 116 2.310 3.103 0.432 1.00 44.32 C ATOM 1110 O GLU A 116 1.974 4.273 0.220 1.00 22.20 O ATOM 1111 CB GLU A 116 4.643 2.283 0.026 1.00 45.41 C ATOM 1112 CG GLU A 116 6.089 2.337 0.482 1.00 1.23 C ATOM 1113 CD GLU A 116 6.816 3.559 -0.044 1.00 63.42 C ATOM 1114 OE1 GLU A 116 6.419 4.690 0.299 1.00 21.41 O ATOM 1115 OE2 GLU A 116 7.778 3.390 -0.829 1.00 52.41 O ATOM 0 H GLU A 116 4.077 0.941 2.001 1.00 23.23 H new ATOM 0 HA GLU A 116 4.036 3.699 1.528 1.00 23.55 H new ATOM 0 HB2 GLU A 116 4.392 1.256 -0.240 1.00 45.41 H new ATOM 0 HB3 GLU A 116 4.532 2.883 -0.877 1.00 45.41 H new ATOM 0 HG2 GLU A 116 6.124 2.338 1.571 1.00 1.23 H new ATOM 0 HG3 GLU A 116 6.606 1.438 0.147 1.00 1.23 H new ATOM 1122 N ALA A 117 1.540 2.064 0.131 1.00 33.02 N ATOM 1123 CA ALA A 117 0.220 2.237 -0.467 1.00 23.54 C ATOM 1124 C ALA A 117 -0.691 3.027 0.463 1.00 65.32 C ATOM 1125 O ALA A 117 -1.384 3.955 0.039 1.00 73.54 O ATOM 1126 CB ALA A 117 -0.396 0.884 -0.793 1.00 11.33 C ATOM 0 H ALA A 117 1.806 1.092 0.291 1.00 33.02 H new ATOM 0 HA ALA A 117 0.333 2.799 -1.394 1.00 23.54 H new ATOM 0 HB1 ALA A 117 -1.380 1.030 -1.238 1.00 11.33 H new ATOM 0 HB2 ALA A 117 0.245 0.352 -1.496 1.00 11.33 H new ATOM 0 HB3 ALA A 117 -0.495 0.299 0.122 1.00 11.33 H new ATOM 1132 N ALA A 118 -0.664 2.670 1.738 1.00 65.43 N ATOM 1133 CA ALA A 118 -1.486 3.329 2.738 1.00 55.33 C ATOM 1134 C ALA A 118 -1.033 4.771 2.961 1.00 15.43 C ATOM 1135 O ALA A 118 -1.856 5.661 3.166 1.00 64.50 O ATOM 1136 CB ALA A 118 -1.451 2.550 4.038 1.00 41.55 C ATOM 0 H ALA A 118 -0.076 1.921 2.105 1.00 65.43 H new ATOM 0 HA ALA A 118 -2.513 3.357 2.373 1.00 55.33 H new ATOM 0 HB1 ALA A 118 -2.071 3.053 4.780 1.00 41.55 H new ATOM 0 HB2 ALA A 118 -1.833 1.543 3.869 1.00 41.55 H new ATOM 0 HB3 ALA A 118 -0.425 2.493 4.400 1.00 41.55 H new ATOM 1142 N ALA A 119 0.276 4.996 2.911 1.00 72.25 N ATOM 1143 CA ALA A 119 0.832 6.336 3.080 1.00 70.44 C ATOM 1144 C ALA A 119 0.351 7.256 1.969 1.00 14.01 C ATOM 1145 O ALA A 119 0.067 8.434 2.197 1.00 42.02 O ATOM 1146 CB ALA A 119 2.353 6.285 3.100 1.00 1.25 C ATOM 0 H ALA A 119 0.973 4.268 2.755 1.00 72.25 H new ATOM 0 HA ALA A 119 0.486 6.732 4.035 1.00 70.44 H new ATOM 0 HB1 ALA A 119 2.749 7.293 3.227 1.00 1.25 H new ATOM 0 HB2 ALA A 119 2.685 5.658 3.927 1.00 1.25 H new ATOM 0 HB3 ALA A 119 2.715 5.868 2.160 1.00 1.25 H new ATOM 1152 N THR A 120 0.247 6.700 0.769 1.00 21.44 N ATOM 1153 CA THR A 120 -0.245 7.437 -0.383 1.00 1.15 C ATOM 1154 C THR A 120 -1.701 7.845 -0.169 1.00 55.44 C ATOM 1155 O THR A 120 -2.105 8.958 -0.501 1.00 70.23 O ATOM 1156 CB THR A 120 -0.129 6.588 -1.665 1.00 23.35 C ATOM 1157 OG1 THR A 120 1.212 6.095 -1.806 1.00 43.45 O ATOM 1158 CG2 THR A 120 -0.502 7.399 -2.896 1.00 74.12 C ATOM 0 H THR A 120 0.500 5.732 0.569 1.00 21.44 H new ATOM 0 HA THR A 120 0.366 8.332 -0.498 1.00 1.15 H new ATOM 0 HB THR A 120 -0.822 5.751 -1.579 1.00 23.35 H new ATOM 0 HG1 THR A 120 1.384 5.414 -1.122 1.00 43.45 H new ATOM 0 HG21 THR A 120 -0.411 6.774 -3.785 1.00 74.12 H new ATOM 0 HG22 THR A 120 -1.530 7.750 -2.803 1.00 74.12 H new ATOM 0 HG23 THR A 120 0.167 8.255 -2.984 1.00 74.12 H new ATOM 1166 N ALA A 121 -2.477 6.939 0.410 1.00 41.12 N ATOM 1167 CA ALA A 121 -3.874 7.207 0.707 1.00 25.32 C ATOM 1168 C ALA A 121 -4.004 8.314 1.742 1.00 21.34 C ATOM 1169 O ALA A 121 -4.764 9.262 1.558 1.00 20.35 O ATOM 1170 CB ALA A 121 -4.553 5.945 1.200 1.00 63.35 C ATOM 0 H ALA A 121 -2.159 6.009 0.684 1.00 41.12 H new ATOM 0 HA ALA A 121 -4.363 7.538 -0.209 1.00 25.32 H new ATOM 0 HB1 ALA A 121 -5.599 6.157 1.420 1.00 63.35 H new ATOM 0 HB2 ALA A 121 -4.492 5.175 0.431 1.00 63.35 H new ATOM 0 HB3 ALA A 121 -4.056 5.594 2.105 1.00 63.35 H new ATOM 1176 N LEU A 122 -3.240 8.193 2.823 1.00 24.05 N ATOM 1177 CA LEU A 122 -3.281 9.170 3.905 1.00 44.50 C ATOM 1178 C LEU A 122 -2.956 10.568 3.394 1.00 70.42 C ATOM 1179 O LEU A 122 -3.660 11.527 3.704 1.00 74.44 O ATOM 1180 CB LEU A 122 -2.298 8.798 5.017 1.00 20.03 C ATOM 1181 CG LEU A 122 -2.536 7.442 5.686 1.00 31.11 C ATOM 1182 CD1 LEU A 122 -1.576 7.260 6.846 1.00 54.32 C ATOM 1183 CD2 LEU A 122 -3.976 7.310 6.157 1.00 1.10 C ATOM 0 H LEU A 122 -2.584 7.427 2.973 1.00 24.05 H new ATOM 0 HA LEU A 122 -4.294 9.165 4.307 1.00 44.50 H new ATOM 0 HB2 LEU A 122 -1.290 8.807 4.603 1.00 20.03 H new ATOM 0 HB3 LEU A 122 -2.335 9.572 5.783 1.00 20.03 H new ATOM 0 HG LEU A 122 -2.353 6.659 4.951 1.00 31.11 H new ATOM 0 HD11 LEU A 122 -1.753 6.293 7.316 1.00 54.32 H new ATOM 0 HD12 LEU A 122 -0.550 7.304 6.480 1.00 54.32 H new ATOM 0 HD13 LEU A 122 -1.734 8.053 7.577 1.00 54.32 H new ATOM 0 HD21 LEU A 122 -4.117 6.337 6.628 1.00 1.10 H new ATOM 0 HD22 LEU A 122 -4.197 8.098 6.877 1.00 1.10 H new ATOM 0 HD23 LEU A 122 -4.648 7.400 5.303 1.00 1.10 H new ATOM 1195 N ARG A 123 -1.904 10.674 2.593 1.00 75.24 N ATOM 1196 CA ARG A 123 -1.464 11.971 2.090 1.00 65.41 C ATOM 1197 C ARG A 123 -2.416 12.499 1.021 1.00 43.30 C ATOM 1198 O ARG A 123 -2.327 13.658 0.616 1.00 34.21 O ATOM 1199 CB ARG A 123 -0.036 11.891 1.545 1.00 33.12 C ATOM 1200 CG ARG A 123 0.117 11.042 0.292 1.00 64.55 C ATOM 1201 CD ARG A 123 1.567 11.007 -0.161 1.00 72.23 C ATOM 1202 NE ARG A 123 1.777 10.162 -1.337 1.00 73.14 N ATOM 1203 CZ ARG A 123 2.737 9.237 -1.429 1.00 74.02 C ATOM 1204 NH1 ARG A 123 3.512 8.964 -0.383 1.00 3.50 N ATOM 1205 NH2 ARG A 123 2.914 8.576 -2.565 1.00 62.41 N ATOM 0 H ARG A 123 -1.342 9.883 2.278 1.00 75.24 H new ATOM 0 HA ARG A 123 -1.473 12.670 2.926 1.00 65.41 H new ATOM 0 HB2 ARG A 123 0.313 12.901 1.329 1.00 33.12 H new ATOM 0 HB3 ARG A 123 0.614 11.488 2.322 1.00 33.12 H new ATOM 0 HG2 ARG A 123 -0.232 10.028 0.489 1.00 64.55 H new ATOM 0 HG3 ARG A 123 -0.508 11.445 -0.505 1.00 64.55 H new ATOM 0 HD2 ARG A 123 1.897 12.021 -0.386 1.00 72.23 H new ATOM 0 HD3 ARG A 123 2.189 10.643 0.657 1.00 72.23 H new ATOM 0 HE ARG A 123 1.153 10.286 -2.134 1.00 73.14 H new ATOM 0 HH11 ARG A 123 3.375 9.462 0.497 1.00 3.50 H new ATOM 0 HH12 ARG A 123 4.243 8.257 -0.461 1.00 3.50 H new ATOM 0 HH21 ARG A 123 2.317 8.774 -3.368 1.00 62.41 H new ATOM 0 HH22 ARG A 123 3.647 7.870 -2.635 1.00 62.41 H new ATOM 1219 N SER A 124 -3.321 11.645 0.564 1.00 30.15 N ATOM 1220 CA SER A 124 -4.350 12.064 -0.366 1.00 65.45 C ATOM 1221 C SER A 124 -5.519 12.670 0.402 1.00 34.05 C ATOM 1222 O SER A 124 -6.264 13.495 -0.127 1.00 72.34 O ATOM 1223 CB SER A 124 -4.833 10.878 -1.200 1.00 72.23 C ATOM 1224 OG SER A 124 -5.652 11.305 -2.276 1.00 11.21 O ATOM 0 H SER A 124 -3.360 10.660 0.824 1.00 30.15 H new ATOM 0 HA SER A 124 -3.932 12.813 -1.039 1.00 65.45 H new ATOM 0 HB2 SER A 124 -3.975 10.330 -1.589 1.00 72.23 H new ATOM 0 HB3 SER A 124 -5.391 10.188 -0.567 1.00 72.23 H new ATOM 0 HG SER A 124 -5.868 10.538 -2.847 1.00 11.21 H new ATOM 1230 N PHE A 125 -5.676 12.247 1.651 1.00 5.11 N ATOM 1231 CA PHE A 125 -6.731 12.768 2.505 1.00 43.43 C ATOM 1232 C PHE A 125 -6.263 14.038 3.202 1.00 63.11 C ATOM 1233 O PHE A 125 -6.839 15.115 3.024 1.00 50.31 O ATOM 1234 CB PHE A 125 -7.144 11.747 3.571 1.00 31.34 C ATOM 1235 CG PHE A 125 -7.666 10.436 3.043 1.00 3.34 C ATOM 1236 CD1 PHE A 125 -8.668 10.395 2.086 1.00 3.43 C ATOM 1237 CD2 PHE A 125 -7.171 9.241 3.541 1.00 22.01 C ATOM 1238 CE1 PHE A 125 -9.161 9.183 1.634 1.00 65.12 C ATOM 1239 CE2 PHE A 125 -7.657 8.032 3.089 1.00 25.12 C ATOM 1240 CZ PHE A 125 -8.654 8.000 2.139 1.00 51.31 C ATOM 0 H PHE A 125 -5.084 11.544 2.093 1.00 5.11 H new ATOM 0 HA PHE A 125 -7.590 12.982 1.869 1.00 43.43 H new ATOM 0 HB2 PHE A 125 -6.284 11.545 4.209 1.00 31.34 H new ATOM 0 HB3 PHE A 125 -7.911 12.196 4.202 1.00 31.34 H new ATOM 0 HD1 PHE A 125 -9.068 11.317 1.690 1.00 3.43 H new ATOM 0 HD2 PHE A 125 -6.395 9.257 4.292 1.00 22.01 H new ATOM 0 HE1 PHE A 125 -9.941 9.162 0.887 1.00 65.12 H new ATOM 0 HE2 PHE A 125 -7.255 7.109 3.480 1.00 25.12 H new ATOM 0 HZ PHE A 125 -9.039 7.053 1.790 1.00 51.31 H new ATOM 1250 N ILE A 126 -5.204 13.907 3.988 1.00 22.20 N ATOM 1251 CA ILE A 126 -4.724 14.995 4.820 1.00 13.32 C ATOM 1252 C ILE A 126 -3.238 15.228 4.605 1.00 32.24 C ATOM 1253 O ILE A 126 -2.615 14.607 3.743 1.00 52.14 O ATOM 1254 CB ILE A 126 -4.975 14.739 6.331 1.00 20.34 C ATOM 1255 CG1 ILE A 126 -4.183 13.515 6.840 1.00 61.33 C ATOM 1256 CG2 ILE A 126 -6.465 14.569 6.606 1.00 54.33 C ATOM 1257 CD1 ILE A 126 -4.814 12.170 6.528 1.00 50.33 C ATOM 0 H ILE A 126 -4.658 13.049 4.065 1.00 22.20 H new ATOM 0 HA ILE A 126 -5.288 15.878 4.520 1.00 13.32 H new ATOM 0 HB ILE A 126 -4.618 15.612 6.878 1.00 20.34 H new ATOM 0 HG12 ILE A 126 -3.184 13.541 6.405 1.00 61.33 H new ATOM 0 HG13 ILE A 126 -4.063 13.602 7.920 1.00 61.33 H new ATOM 0 HG21 ILE A 126 -6.621 14.391 7.670 1.00 54.33 H new ATOM 0 HG22 ILE A 126 -6.995 15.474 6.308 1.00 54.33 H new ATOM 0 HG23 ILE A 126 -6.846 13.721 6.036 1.00 54.33 H new ATOM 0 HD11 ILE A 126 -4.186 11.373 6.925 1.00 50.33 H new ATOM 0 HD12 ILE A 126 -5.801 12.116 6.987 1.00 50.33 H new ATOM 0 HD13 ILE A 126 -4.909 12.054 5.448 1.00 50.33 H new