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 93 THR OG1 : rot 180:sc= 0.0896 USER MOD Set 1.2: A 106 GLN : amide:sc= -0.865 K(o=-0.78,f=-0.055) USER MOD Single : A 64 ASN : amide:sc= -3.27! C(o=-3.3!,f=-0.66!) USER MOD Single : A 65 THR OG1 : rot 167:sc= -0.0884 USER MOD Single : A 68 MET CE :methyl -137:sc= -0.241 (180deg=-1.07) USER MOD Single : A 70 ASN : amide:sc= -5.79! C(o=-5.8!,f=-5.4!) USER MOD Single : A 74 HIS : no HD1:sc= -0.325 X(o=-0.32,f=-0.066) USER MOD Single : A 78 TYR OH : rot -169:sc= -1.79 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.035 USER MOD Single : A 83 GLN : amide:sc= -0.785 X(o=-0.78,f=-0.6) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.167 K(o=-0.17,f=-0.71) USER MOD Single : A 95 SER OG : rot 180:sc= -1.2 USER MOD Single : A 101 GLN : amide:sc= -1.01 K(o=-1,f=-0.38) USER MOD Single : A 102 LYS NZ :NH3+ -168:sc= 1.04 (180deg=0.781) USER MOD Single : A 103 TYR OH : rot -125:sc= 0.00241 USER MOD Single : A 109 SER OG : rot -16:sc= 0.596 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= 0.619 USER MOD Single : A 124 SER OG : rot -41:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.106 1.993 11.754 1.00 32.24 N ATOM 280 CA ASN A 64 1.997 1.789 10.320 1.00 62.03 C ATOM 281 C ASN A 64 0.830 2.574 9.753 1.00 12.32 C ATOM 282 O ASN A 64 -0.235 2.684 10.366 1.00 14.31 O ATOM 283 CB ASN A 64 1.857 0.301 9.981 1.00 32.14 C ATOM 284 CG ASN A 64 0.667 -0.369 10.651 1.00 43.43 C ATOM 285 OD1 ASN A 64 0.240 0.014 11.738 1.00 63.00 O ATOM 286 ND2 ASN A 64 0.129 -1.386 9.999 1.00 3.03 N ATOM 0 HA ASN A 64 2.916 2.155 9.862 1.00 62.03 H new ATOM 0 HB2 ASN A 64 1.764 0.191 8.901 1.00 32.14 H new ATOM 0 HB3 ASN A 64 2.769 -0.217 10.277 1.00 32.14 H new ATOM 0 HD21 ASN A 64 -0.669 -1.882 10.396 1.00 3.03 H new ATOM 0 HD22 ASN A 64 0.512 -1.674 9.099 1.00 3.03 H new ATOM 293 N THR A 65 1.054 3.118 8.576 1.00 43.21 N ATOM 294 CA THR A 65 0.057 3.892 7.863 1.00 24.20 C ATOM 295 C THR A 65 -1.193 3.058 7.574 1.00 20.22 C ATOM 296 O THR A 65 -2.284 3.592 7.378 1.00 52.13 O ATOM 297 CB THR A 65 0.667 4.386 6.550 1.00 12.24 C ATOM 298 OG1 THR A 65 1.186 3.260 5.841 1.00 64.01 O ATOM 299 CG2 THR A 65 1.793 5.372 6.822 1.00 3.32 C ATOM 0 H THR A 65 1.942 3.035 8.081 1.00 43.21 H new ATOM 0 HA THR A 65 -0.244 4.736 8.483 1.00 24.20 H new ATOM 0 HB THR A 65 -0.100 4.890 5.962 1.00 12.24 H new ATOM 0 HG1 THR A 65 1.390 3.520 4.918 1.00 64.01 H new ATOM 0 HG21 THR A 65 2.215 5.713 5.876 1.00 3.32 H new ATOM 0 HG22 THR A 65 1.403 6.227 7.374 1.00 3.32 H new ATOM 0 HG23 THR A 65 2.570 4.884 7.411 1.00 3.32 H new ATOM 307 N VAL A 66 -1.007 1.741 7.549 1.00 11.31 N ATOM 308 CA VAL A 66 -2.100 0.797 7.352 1.00 32.30 C ATOM 309 C VAL A 66 -3.174 0.979 8.419 1.00 20.53 C ATOM 310 O VAL A 66 -4.356 1.109 8.107 1.00 10.25 O ATOM 311 CB VAL A 66 -1.576 -0.653 7.395 1.00 71.25 C ATOM 312 CG1 VAL A 66 -2.705 -1.653 7.198 1.00 34.53 C ATOM 313 CG2 VAL A 66 -0.485 -0.856 6.354 1.00 13.00 C ATOM 0 H VAL A 66 -0.095 1.300 7.665 1.00 11.31 H new ATOM 0 HA VAL A 66 -2.537 0.993 6.373 1.00 32.30 H new ATOM 0 HB VAL A 66 -1.148 -0.828 8.382 1.00 71.25 H new ATOM 0 HG11 VAL A 66 -2.304 -2.666 7.233 1.00 34.53 H new ATOM 0 HG12 VAL A 66 -3.444 -1.528 7.989 1.00 34.53 H new ATOM 0 HG13 VAL A 66 -3.177 -1.483 6.230 1.00 34.53 H new ATOM 0 HG21 VAL A 66 -0.127 -1.884 6.398 1.00 13.00 H new ATOM 0 HG22 VAL A 66 -0.887 -0.654 5.361 1.00 13.00 H new ATOM 0 HG23 VAL A 66 0.342 -0.175 6.556 1.00 13.00 H new ATOM 323 N ALA A 67 -2.750 1.026 9.677 1.00 34.45 N ATOM 324 CA ALA A 67 -3.679 1.192 10.787 1.00 21.20 C ATOM 325 C ALA A 67 -4.325 2.569 10.736 1.00 70.34 C ATOM 326 O ALA A 67 -5.479 2.743 11.121 1.00 43.13 O ATOM 327 CB ALA A 67 -2.965 0.982 12.113 1.00 10.42 C ATOM 0 H ALA A 67 -1.771 0.952 9.953 1.00 34.45 H new ATOM 0 HA ALA A 67 -4.464 0.441 10.699 1.00 21.20 H new ATOM 0 HB1 ALA A 67 -3.673 1.110 12.932 1.00 10.42 H new ATOM 0 HB2 ALA A 67 -2.549 -0.025 12.147 1.00 10.42 H new ATOM 0 HB3 ALA A 67 -2.160 1.711 12.212 1.00 10.42 H new ATOM 333 N MET A 68 -3.568 3.543 10.245 1.00 44.24 N ATOM 334 CA MET A 68 -4.081 4.893 10.051 1.00 70.42 C ATOM 335 C MET A 68 -5.251 4.878 9.071 1.00 43.03 C ATOM 336 O MET A 68 -6.266 5.544 9.286 1.00 42.54 O ATOM 337 CB MET A 68 -2.963 5.805 9.539 1.00 40.21 C ATOM 338 CG MET A 68 -1.796 5.933 10.502 1.00 21.24 C ATOM 339 SD MET A 68 -2.161 6.995 11.908 1.00 22.42 S ATOM 340 CE MET A 68 -2.404 8.560 11.075 1.00 74.30 C ATOM 0 H MET A 68 -2.592 3.422 9.973 1.00 44.24 H new ATOM 0 HA MET A 68 -4.438 5.279 11.006 1.00 70.42 H new ATOM 0 HB2 MET A 68 -2.598 5.419 8.587 1.00 40.21 H new ATOM 0 HB3 MET A 68 -3.374 6.796 9.345 1.00 40.21 H new ATOM 0 HG2 MET A 68 -1.520 4.943 10.863 1.00 21.24 H new ATOM 0 HG3 MET A 68 -0.933 6.330 9.968 1.00 21.24 H new ATOM 0 HE1 MET A 68 -1.907 9.352 11.636 1.00 74.30 H new ATOM 0 HE2 MET A 68 -1.983 8.507 10.071 1.00 74.30 H new ATOM 0 HE3 MET A 68 -3.470 8.776 11.010 1.00 74.30 H new ATOM 350 N LEU A 69 -5.111 4.093 8.005 1.00 21.24 N ATOM 351 CA LEU A 69 -6.179 3.932 7.024 1.00 60.21 C ATOM 352 C LEU A 69 -7.398 3.272 7.649 1.00 51.41 C ATOM 353 O LEU A 69 -8.532 3.579 7.281 1.00 70.32 O ATOM 354 CB LEU A 69 -5.713 3.092 5.837 1.00 13.00 C ATOM 355 CG LEU A 69 -5.253 3.881 4.609 1.00 22.23 C ATOM 356 CD1 LEU A 69 -4.945 2.932 3.463 1.00 11.13 C ATOM 357 CD2 LEU A 69 -6.318 4.881 4.192 1.00 64.13 C ATOM 0 H LEU A 69 -4.267 3.558 7.799 1.00 21.24 H new ATOM 0 HA LEU A 69 -6.448 4.929 6.675 1.00 60.21 H new ATOM 0 HB2 LEU A 69 -4.892 2.455 6.166 1.00 13.00 H new ATOM 0 HB3 LEU A 69 -6.528 2.433 5.539 1.00 13.00 H new ATOM 0 HG LEU A 69 -4.346 4.428 4.866 1.00 22.23 H new ATOM 0 HD11 LEU A 69 -4.619 3.504 2.595 1.00 11.13 H new ATOM 0 HD12 LEU A 69 -4.154 2.244 3.763 1.00 11.13 H new ATOM 0 HD13 LEU A 69 -5.841 2.366 3.209 1.00 11.13 H new ATOM 0 HD21 LEU A 69 -5.975 5.434 3.317 1.00 64.13 H new ATOM 0 HD22 LEU A 69 -7.239 4.351 3.949 1.00 64.13 H new ATOM 0 HD23 LEU A 69 -6.505 5.576 5.011 1.00 64.13 H new ATOM 369 N ASN A 70 -7.156 2.385 8.606 1.00 74.22 N ATOM 370 CA ASN A 70 -8.229 1.636 9.253 1.00 32.51 C ATOM 371 C ASN A 70 -9.164 2.590 9.976 1.00 43.32 C ATOM 372 O ASN A 70 -10.372 2.361 10.061 1.00 34.42 O ATOM 373 CB ASN A 70 -7.666 0.638 10.269 1.00 72.25 C ATOM 374 CG ASN A 70 -6.714 -0.387 9.684 1.00 32.21 C ATOM 375 OD1 ASN A 70 -5.820 -0.869 10.374 1.00 3.34 O ATOM 376 ND2 ASN A 70 -6.886 -0.718 8.416 1.00 53.44 N ATOM 0 H ASN A 70 -6.222 2.165 8.953 1.00 74.22 H new ATOM 0 HA ASN A 70 -8.770 1.092 8.479 1.00 32.51 H new ATOM 0 HB2 ASN A 70 -7.148 1.190 11.053 1.00 72.25 H new ATOM 0 HB3 ASN A 70 -8.496 0.115 10.743 1.00 72.25 H new ATOM 0 HD21 ASN A 70 -6.264 -1.397 7.977 1.00 53.44 H new ATOM 0 HD22 ASN A 70 -7.641 -0.295 7.876 1.00 53.44 H new ATOM 383 N GLU A 71 -8.587 3.664 10.486 1.00 62.34 N ATOM 384 CA GLU A 71 -9.320 4.647 11.264 1.00 61.32 C ATOM 385 C GLU A 71 -10.022 5.647 10.349 1.00 54.42 C ATOM 386 O GLU A 71 -11.027 6.252 10.727 1.00 14.14 O ATOM 387 CB GLU A 71 -8.352 5.373 12.198 1.00 63.31 C ATOM 388 CG GLU A 71 -7.477 4.426 13.007 1.00 43.01 C ATOM 389 CD GLU A 71 -8.219 3.762 14.151 1.00 23.50 C ATOM 390 OE1 GLU A 71 -9.187 3.016 13.893 1.00 74.51 O ATOM 391 OE2 GLU A 71 -7.823 3.965 15.320 1.00 1.02 O ATOM 0 H GLU A 71 -7.596 3.879 10.372 1.00 62.34 H new ATOM 0 HA GLU A 71 -10.082 4.138 11.853 1.00 61.32 H new ATOM 0 HB2 GLU A 71 -7.715 6.033 11.609 1.00 63.31 H new ATOM 0 HB3 GLU A 71 -8.920 6.005 12.881 1.00 63.31 H new ATOM 0 HG2 GLU A 71 -7.077 3.657 12.346 1.00 43.01 H new ATOM 0 HG3 GLU A 71 -6.626 4.978 13.406 1.00 43.01 H new ATOM 398 N LEU A 72 -9.498 5.808 9.140 1.00 63.02 N ATOM 399 CA LEU A 72 -10.042 6.779 8.201 1.00 30.44 C ATOM 400 C LEU A 72 -11.199 6.200 7.395 1.00 23.12 C ATOM 401 O LEU A 72 -12.358 6.572 7.600 1.00 14.44 O ATOM 402 CB LEU A 72 -8.954 7.293 7.252 1.00 33.13 C ATOM 403 CG LEU A 72 -7.830 8.087 7.920 1.00 63.21 C ATOM 404 CD1 LEU A 72 -6.862 8.611 6.878 1.00 23.11 C ATOM 405 CD2 LEU A 72 -8.397 9.235 8.739 1.00 43.00 C ATOM 0 H LEU A 72 -8.699 5.280 8.788 1.00 63.02 H new ATOM 0 HA LEU A 72 -10.422 7.613 8.791 1.00 30.44 H new ATOM 0 HB2 LEU A 72 -8.516 6.441 6.732 1.00 33.13 H new ATOM 0 HB3 LEU A 72 -9.422 7.923 6.495 1.00 33.13 H new ATOM 0 HG LEU A 72 -7.291 7.419 8.592 1.00 63.21 H new ATOM 0 HD11 LEU A 72 -6.068 9.174 7.369 1.00 23.11 H new ATOM 0 HD12 LEU A 72 -6.428 7.774 6.331 1.00 23.11 H new ATOM 0 HD13 LEU A 72 -7.392 9.263 6.184 1.00 23.11 H new ATOM 0 HD21 LEU A 72 -7.581 9.787 9.206 1.00 43.00 H new ATOM 0 HD22 LEU A 72 -8.961 9.903 8.088 1.00 43.00 H new ATOM 0 HD23 LEU A 72 -9.056 8.840 9.512 1.00 43.00 H new ATOM 417 N ARG A 73 -10.892 5.276 6.492 1.00 42.32 N ATOM 418 CA ARG A 73 -11.885 4.776 5.545 1.00 52.33 C ATOM 419 C ARG A 73 -11.845 3.253 5.479 1.00 15.12 C ATOM 420 O ARG A 73 -10.773 2.653 5.521 1.00 20.11 O ATOM 421 CB ARG A 73 -11.630 5.352 4.144 1.00 73.50 C ATOM 422 CG ARG A 73 -11.493 6.868 4.107 1.00 21.51 C ATOM 423 CD ARG A 73 -12.806 7.573 4.404 1.00 61.22 C ATOM 424 NE ARG A 73 -13.618 7.771 3.202 1.00 1.25 N ATOM 425 CZ ARG A 73 -14.282 8.898 2.937 1.00 12.44 C ATOM 426 NH1 ARG A 73 -14.280 9.898 3.810 1.00 45.43 N ATOM 427 NH2 ARG A 73 -14.960 9.016 1.804 1.00 40.20 N ATOM 0 H ARG A 73 -9.967 4.858 6.395 1.00 42.32 H new ATOM 0 HA ARG A 73 -12.869 5.093 5.891 1.00 52.33 H new ATOM 0 HB2 ARG A 73 -10.721 4.906 3.740 1.00 73.50 H new ATOM 0 HB3 ARG A 73 -12.448 5.056 3.488 1.00 73.50 H new ATOM 0 HG2 ARG A 73 -10.743 7.181 4.833 1.00 21.51 H new ATOM 0 HG3 ARG A 73 -11.133 7.174 3.125 1.00 21.51 H new ATOM 0 HD2 ARG A 73 -13.372 6.989 5.130 1.00 61.22 H new ATOM 0 HD3 ARG A 73 -12.600 8.540 4.863 1.00 61.22 H new ATOM 0 HE ARG A 73 -13.680 7.006 2.530 1.00 1.25 H new ATOM 0 HH11 ARG A 73 -13.769 9.807 4.688 1.00 45.43 H new ATOM 0 HH12 ARG A 73 -14.789 10.757 3.602 1.00 45.43 H new ATOM 0 HH21 ARG A 73 -14.974 8.246 1.135 1.00 40.20 H new ATOM 0 HH22 ARG A 73 -15.468 9.877 1.601 1.00 40.20 H new ATOM 441 N HIS A 74 -13.013 2.635 5.373 1.00 12.32 N ATOM 442 CA HIS A 74 -13.092 1.190 5.208 1.00 43.23 C ATOM 443 C HIS A 74 -13.190 0.835 3.728 1.00 34.24 C ATOM 444 O HIS A 74 -13.253 1.723 2.871 1.00 42.43 O ATOM 445 CB HIS A 74 -14.277 0.594 5.992 1.00 72.45 C ATOM 446 CG HIS A 74 -15.618 1.195 5.674 1.00 1.00 C ATOM 447 ND1 HIS A 74 -16.442 1.760 6.620 1.00 21.11 N ATOM 448 CD2 HIS A 74 -16.288 1.286 4.494 1.00 11.15 C ATOM 449 CE1 HIS A 74 -17.557 2.170 6.004 1.00 65.05 C ATOM 450 NE2 HIS A 74 -17.513 1.906 4.710 1.00 14.54 N ATOM 0 H HIS A 74 -13.916 3.109 5.398 1.00 12.32 H new ATOM 0 HA HIS A 74 -12.180 0.754 5.616 1.00 43.23 H new ATOM 0 HB2 HIS A 74 -14.320 -0.477 5.796 1.00 72.45 H new ATOM 0 HB3 HIS A 74 -14.085 0.715 7.058 1.00 72.45 H new ATOM 0 HD2 HIS A 74 -15.926 0.932 3.540 1.00 11.15 H new ATOM 0 HE1 HIS A 74 -18.385 2.654 6.500 1.00 65.05 H new ATOM 0 HE2 HIS A 74 -18.229 2.114 4.014 1.00 14.54 H new ATOM 458 N GLY A 75 -13.204 -0.460 3.432 1.00 63.12 N ATOM 459 CA GLY A 75 -13.232 -0.905 2.054 1.00 12.12 C ATOM 460 C GLY A 75 -11.839 -0.986 1.468 1.00 2.13 C ATOM 461 O GLY A 75 -11.674 -1.187 0.269 1.00 1.33 O ATOM 0 H GLY A 75 -13.196 -1.209 4.124 1.00 63.12 H new ATOM 0 HA2 GLY A 75 -13.709 -1.883 1.996 1.00 12.12 H new ATOM 0 HA3 GLY A 75 -13.838 -0.219 1.462 1.00 12.12 H new ATOM 465 N LEU A 76 -10.838 -0.832 2.328 1.00 11.01 N ATOM 466 CA LEU A 76 -9.446 -0.844 1.904 1.00 23.14 C ATOM 467 C LEU A 76 -8.964 -2.269 1.634 1.00 32.04 C ATOM 468 O LEU A 76 -9.002 -3.137 2.510 1.00 72.13 O ATOM 469 CB LEU A 76 -8.538 -0.161 2.947 1.00 13.10 C ATOM 470 CG LEU A 76 -8.478 -0.802 4.343 1.00 12.05 C ATOM 471 CD1 LEU A 76 -7.311 -0.226 5.129 1.00 71.20 C ATOM 472 CD2 LEU A 76 -9.774 -0.579 5.114 1.00 42.33 C ATOM 0 H LEU A 76 -10.969 -0.696 3.330 1.00 11.01 H new ATOM 0 HA LEU A 76 -9.384 -0.278 0.974 1.00 23.14 H new ATOM 0 HB2 LEU A 76 -7.525 -0.128 2.545 1.00 13.10 H new ATOM 0 HB3 LEU A 76 -8.870 0.871 3.062 1.00 13.10 H new ATOM 0 HG LEU A 76 -8.339 -1.875 4.212 1.00 12.05 H new ATOM 0 HD11 LEU A 76 -7.276 -0.685 6.117 1.00 71.20 H new ATOM 0 HD12 LEU A 76 -6.380 -0.430 4.600 1.00 71.20 H new ATOM 0 HD13 LEU A 76 -7.440 0.851 5.234 1.00 71.20 H new ATOM 0 HD21 LEU A 76 -9.698 -1.045 6.096 1.00 42.33 H new ATOM 0 HD22 LEU A 76 -9.948 0.491 5.232 1.00 42.33 H new ATOM 0 HD23 LEU A 76 -10.605 -1.023 4.565 1.00 42.33 H new ATOM 484 N ILE A 77 -8.531 -2.510 0.408 1.00 44.24 N ATOM 485 CA ILE A 77 -8.033 -3.821 0.014 1.00 13.41 C ATOM 486 C ILE A 77 -6.544 -3.757 -0.321 1.00 51.30 C ATOM 487 O ILE A 77 -6.166 -3.144 -1.314 1.00 14.41 O ATOM 488 CB ILE A 77 -8.788 -4.340 -1.226 1.00 14.20 C ATOM 489 CG1 ILE A 77 -10.297 -4.224 -1.019 1.00 21.24 C ATOM 490 CG2 ILE A 77 -8.400 -5.780 -1.522 1.00 63.34 C ATOM 491 CD1 ILE A 77 -11.002 -3.525 -2.157 1.00 14.54 C ATOM 0 H ILE A 77 -8.514 -1.813 -0.336 1.00 44.24 H new ATOM 0 HA ILE A 77 -8.193 -4.496 0.854 1.00 13.41 H new ATOM 0 HB ILE A 77 -8.509 -3.726 -2.082 1.00 14.20 H new ATOM 0 HG12 ILE A 77 -10.718 -5.222 -0.898 1.00 21.24 H new ATOM 0 HG13 ILE A 77 -10.490 -3.682 -0.093 1.00 21.24 H new ATOM 0 HG21 ILE A 77 -8.943 -6.130 -2.400 1.00 63.34 H new ATOM 0 HG22 ILE A 77 -7.328 -5.836 -1.711 1.00 63.34 H new ATOM 0 HG23 ILE A 77 -8.651 -6.408 -0.667 1.00 63.34 H new ATOM 0 HD11 ILE A 77 -12.071 -3.476 -1.948 1.00 14.54 H new ATOM 0 HD12 ILE A 77 -10.606 -2.515 -2.265 1.00 14.54 H new ATOM 0 HD13 ILE A 77 -10.839 -4.079 -3.081 1.00 14.54 H new ATOM 503 N TYR A 78 -5.703 -4.371 0.503 1.00 64.52 N ATOM 504 CA TYR A 78 -4.280 -4.461 0.197 1.00 62.25 C ATOM 505 C TYR A 78 -3.997 -5.721 -0.601 1.00 74.11 C ATOM 506 O TYR A 78 -4.102 -6.831 -0.084 1.00 30.13 O ATOM 507 CB TYR A 78 -3.432 -4.463 1.465 1.00 70.45 C ATOM 508 CG TYR A 78 -3.554 -3.209 2.279 1.00 71.43 C ATOM 509 CD1 TYR A 78 -2.753 -2.111 2.011 1.00 52.34 C ATOM 510 CD2 TYR A 78 -4.458 -3.128 3.325 1.00 40.21 C ATOM 511 CE1 TYR A 78 -2.846 -0.963 2.770 1.00 11.13 C ATOM 512 CE2 TYR A 78 -4.565 -1.987 4.084 1.00 72.34 C ATOM 513 CZ TYR A 78 -3.756 -0.906 3.805 1.00 41.24 C ATOM 514 OH TYR A 78 -3.850 0.226 4.572 1.00 53.42 O ATOM 0 H TYR A 78 -5.978 -4.811 1.381 1.00 64.52 H new ATOM 0 HA TYR A 78 -4.014 -3.583 -0.391 1.00 62.25 H new ATOM 0 HB2 TYR A 78 -3.720 -5.314 2.082 1.00 70.45 H new ATOM 0 HB3 TYR A 78 -2.387 -4.607 1.191 1.00 70.45 H new ATOM 0 HD1 TYR A 78 -2.046 -2.154 1.196 1.00 52.34 H new ATOM 0 HD2 TYR A 78 -5.089 -3.975 3.548 1.00 40.21 H new ATOM 0 HE1 TYR A 78 -2.212 -0.116 2.556 1.00 11.13 H new ATOM 0 HE2 TYR A 78 -5.278 -1.938 4.894 1.00 72.34 H new ATOM 0 HH TYR A 78 -4.411 0.045 5.355 1.00 53.42 H new ATOM 524 N LYS A 79 -3.652 -5.548 -1.859 1.00 55.03 N ATOM 525 CA LYS A 79 -3.373 -6.676 -2.728 1.00 54.25 C ATOM 526 C LYS A 79 -2.082 -6.455 -3.503 1.00 61.22 C ATOM 527 O LYS A 79 -1.873 -5.390 -4.092 1.00 64.21 O ATOM 528 CB LYS A 79 -4.549 -6.895 -3.683 1.00 53.00 C ATOM 529 CG LYS A 79 -4.971 -5.629 -4.409 1.00 3.04 C ATOM 530 CD LYS A 79 -6.235 -5.834 -5.221 1.00 31.02 C ATOM 531 CE LYS A 79 -6.786 -4.510 -5.724 1.00 5.14 C ATOM 532 NZ LYS A 79 -7.835 -4.704 -6.759 1.00 3.23 N ATOM 0 H LYS A 79 -3.557 -4.636 -2.305 1.00 55.03 H new ATOM 0 HA LYS A 79 -3.244 -7.569 -2.116 1.00 54.25 H new ATOM 0 HB2 LYS A 79 -4.277 -7.654 -4.417 1.00 53.00 H new ATOM 0 HB3 LYS A 79 -5.398 -7.285 -3.121 1.00 53.00 H new ATOM 0 HG2 LYS A 79 -5.132 -4.832 -3.683 1.00 3.04 H new ATOM 0 HG3 LYS A 79 -4.166 -5.303 -5.068 1.00 3.04 H new ATOM 0 HD2 LYS A 79 -6.025 -6.488 -6.067 1.00 31.02 H new ATOM 0 HD3 LYS A 79 -6.986 -6.335 -4.610 1.00 31.02 H new ATOM 0 HE2 LYS A 79 -7.201 -3.948 -4.887 1.00 5.14 H new ATOM 0 HE3 LYS A 79 -5.974 -3.912 -6.138 1.00 5.14 H new ATOM 0 HZ1 LYS A 79 -8.185 -3.778 -7.076 1.00 3.23 H new ATOM 0 HZ2 LYS A 79 -7.433 -5.218 -7.569 1.00 3.23 H new ATOM 0 HZ3 LYS A 79 -8.622 -5.252 -6.357 1.00 3.23 H new ATOM 546 N LEU A 80 -1.205 -7.448 -3.476 1.00 34.05 N ATOM 547 CA LEU A 80 0.023 -7.394 -4.251 1.00 12.24 C ATOM 548 C LEU A 80 -0.306 -7.573 -5.721 1.00 44.10 C ATOM 549 O LEU A 80 -0.666 -8.671 -6.155 1.00 73.53 O ATOM 550 CB LEU A 80 1.001 -8.484 -3.802 1.00 25.44 C ATOM 551 CG LEU A 80 2.367 -8.444 -4.487 1.00 75.25 C ATOM 552 CD1 LEU A 80 3.180 -7.262 -3.986 1.00 71.31 C ATOM 553 CD2 LEU A 80 3.116 -9.746 -4.265 1.00 53.12 C ATOM 0 H LEU A 80 -1.322 -8.299 -2.926 1.00 34.05 H new ATOM 0 HA LEU A 80 0.496 -6.425 -4.092 1.00 12.24 H new ATOM 0 HB2 LEU A 80 1.148 -8.399 -2.725 1.00 25.44 H new ATOM 0 HB3 LEU A 80 0.547 -9.458 -3.986 1.00 25.44 H new ATOM 0 HG LEU A 80 2.211 -8.321 -5.559 1.00 75.25 H new ATOM 0 HD11 LEU A 80 4.149 -7.250 -4.485 1.00 71.31 H new ATOM 0 HD12 LEU A 80 2.648 -6.336 -4.204 1.00 71.31 H new ATOM 0 HD13 LEU A 80 3.327 -7.351 -2.910 1.00 71.31 H new ATOM 0 HD21 LEU A 80 4.086 -9.697 -4.761 1.00 53.12 H new ATOM 0 HD22 LEU A 80 3.262 -9.904 -3.196 1.00 53.12 H new ATOM 0 HD23 LEU A 80 2.539 -10.573 -4.678 1.00 53.12 H new ATOM 565 N GLU A 81 -0.215 -6.499 -6.482 1.00 13.30 N ATOM 566 CA GLU A 81 -0.577 -6.559 -7.887 1.00 3.43 C ATOM 567 C GLU A 81 0.630 -6.903 -8.755 1.00 74.42 C ATOM 568 O GLU A 81 0.476 -7.398 -9.872 1.00 54.14 O ATOM 569 CB GLU A 81 -1.232 -5.258 -8.365 1.00 50.41 C ATOM 570 CG GLU A 81 -0.430 -3.995 -8.097 1.00 73.53 C ATOM 571 CD GLU A 81 -0.940 -2.826 -8.922 1.00 22.52 C ATOM 572 OE1 GLU A 81 -2.051 -2.324 -8.639 1.00 33.33 O ATOM 573 OE2 GLU A 81 -0.248 -2.423 -9.878 1.00 44.33 O ATOM 0 H GLU A 81 0.102 -5.585 -6.158 1.00 13.30 H new ATOM 0 HA GLU A 81 -1.313 -7.357 -7.991 1.00 3.43 H new ATOM 0 HB2 GLU A 81 -1.414 -5.334 -9.437 1.00 50.41 H new ATOM 0 HB3 GLU A 81 -2.205 -5.161 -7.883 1.00 50.41 H new ATOM 0 HG2 GLU A 81 -0.486 -3.746 -7.037 1.00 73.53 H new ATOM 0 HG3 GLU A 81 0.620 -4.174 -8.328 1.00 73.53 H new ATOM 580 N SER A 82 1.827 -6.648 -8.241 1.00 21.25 N ATOM 581 CA SER A 82 3.053 -6.947 -8.971 1.00 74.35 C ATOM 582 C SER A 82 4.198 -7.226 -8.006 1.00 1.22 C ATOM 583 O SER A 82 4.302 -6.588 -6.957 1.00 24.30 O ATOM 584 CB SER A 82 3.425 -5.785 -9.895 1.00 72.43 C ATOM 585 OG SER A 82 2.389 -5.531 -10.828 1.00 4.33 O ATOM 0 H SER A 82 1.975 -6.234 -7.320 1.00 21.25 H new ATOM 0 HA SER A 82 2.878 -7.837 -9.575 1.00 74.35 H new ATOM 0 HB2 SER A 82 3.614 -4.890 -9.303 1.00 72.43 H new ATOM 0 HB3 SER A 82 4.349 -6.018 -10.425 1.00 72.43 H new ATOM 0 HG SER A 82 2.647 -4.784 -11.407 1.00 4.33 H new ATOM 591 N GLN A 83 5.040 -8.188 -8.354 1.00 32.14 N ATOM 592 CA GLN A 83 6.205 -8.518 -7.549 1.00 62.05 C ATOM 593 C GLN A 83 7.414 -8.701 -8.459 1.00 30.31 C ATOM 594 O GLN A 83 7.539 -9.713 -9.153 1.00 53.12 O ATOM 595 CB GLN A 83 5.937 -9.782 -6.724 1.00 70.45 C ATOM 596 CG GLN A 83 6.880 -9.985 -5.542 1.00 14.01 C ATOM 597 CD GLN A 83 8.280 -10.387 -5.937 1.00 64.13 C ATOM 598 OE1 GLN A 83 8.572 -11.561 -6.148 1.00 52.24 O ATOM 599 NE2 GLN A 83 9.156 -9.415 -5.981 1.00 43.22 N ATOM 0 H GLN A 83 4.936 -8.757 -9.194 1.00 32.14 H new ATOM 0 HA GLN A 83 6.412 -7.704 -6.854 1.00 62.05 H new ATOM 0 HB2 GLN A 83 4.913 -9.746 -6.352 1.00 70.45 H new ATOM 0 HB3 GLN A 83 6.007 -10.649 -7.380 1.00 70.45 H new ATOM 0 HG2 GLN A 83 6.927 -9.061 -4.965 1.00 14.01 H new ATOM 0 HG3 GLN A 83 6.465 -10.750 -4.886 1.00 14.01 H new ATOM 0 HE21 GLN A 83 8.863 -8.455 -5.798 1.00 43.22 H new ATOM 0 HE22 GLN A 83 10.132 -9.617 -6.198 1.00 43.22 H new ATOM 608 N THR A 84 8.288 -7.711 -8.456 1.00 24.55 N ATOM 609 CA THR A 84 9.461 -7.702 -9.315 1.00 50.21 C ATOM 610 C THR A 84 10.697 -7.262 -8.530 1.00 71.14 C ATOM 611 O THR A 84 10.697 -7.296 -7.304 1.00 43.12 O ATOM 612 CB THR A 84 9.236 -6.744 -10.501 1.00 31.14 C ATOM 613 OG1 THR A 84 8.572 -5.558 -10.044 1.00 12.25 O ATOM 614 CG2 THR A 84 8.412 -7.402 -11.595 1.00 64.52 C ATOM 0 H THR A 84 8.206 -6.889 -7.858 1.00 24.55 H new ATOM 0 HA THR A 84 9.623 -8.713 -9.690 1.00 50.21 H new ATOM 0 HB THR A 84 10.209 -6.486 -10.918 1.00 31.14 H new ATOM 0 HG1 THR A 84 8.432 -4.950 -10.800 1.00 12.25 H new ATOM 0 HG21 THR A 84 8.271 -6.700 -12.417 1.00 64.52 H new ATOM 0 HG22 THR A 84 8.932 -8.288 -11.959 1.00 64.52 H new ATOM 0 HG23 THR A 84 7.440 -7.691 -11.195 1.00 64.52 H new ATOM 622 N GLY A 85 11.755 -6.892 -9.237 1.00 20.34 N ATOM 623 CA GLY A 85 12.903 -6.279 -8.595 1.00 25.20 C ATOM 624 C GLY A 85 14.076 -7.225 -8.453 1.00 20.04 C ATOM 625 O GLY A 85 14.036 -8.349 -8.956 1.00 4.52 O ATOM 0 H GLY A 85 11.840 -7.005 -10.247 1.00 20.34 H new ATOM 0 HA2 GLY A 85 13.213 -5.408 -9.173 1.00 25.20 H new ATOM 0 HA3 GLY A 85 12.612 -5.920 -7.608 1.00 25.20 H new ATOM 629 N PRO A 86 15.144 -6.788 -7.770 1.00 51.54 N ATOM 630 CA PRO A 86 16.314 -7.626 -7.510 1.00 73.25 C ATOM 631 C PRO A 86 16.020 -8.704 -6.471 1.00 74.02 C ATOM 632 O PRO A 86 14.897 -8.813 -5.980 1.00 53.00 O ATOM 633 CB PRO A 86 17.352 -6.630 -6.987 1.00 1.25 C ATOM 634 CG PRO A 86 16.549 -5.533 -6.383 1.00 2.21 C ATOM 635 CD PRO A 86 15.298 -5.431 -7.209 1.00 31.20 C ATOM 0 HA PRO A 86 16.644 -8.168 -8.396 1.00 73.25 H new ATOM 0 HB2 PRO A 86 18.009 -7.092 -6.250 1.00 1.25 H new ATOM 0 HB3 PRO A 86 17.987 -6.260 -7.792 1.00 1.25 H new ATOM 0 HG2 PRO A 86 16.312 -5.751 -5.342 1.00 2.21 H new ATOM 0 HG3 PRO A 86 17.101 -4.593 -6.394 1.00 2.21 H new ATOM 0 HD2 PRO A 86 14.438 -5.148 -6.602 1.00 31.20 H new ATOM 0 HD3 PRO A 86 15.395 -4.681 -7.994 1.00 31.20 H new ATOM 643 N VAL A 87 17.018 -9.503 -6.137 1.00 55.30 N ATOM 644 CA VAL A 87 16.828 -10.546 -5.142 1.00 54.03 C ATOM 645 C VAL A 87 17.284 -10.064 -3.766 1.00 10.12 C ATOM 646 O VAL A 87 16.815 -10.554 -2.738 1.00 23.25 O ATOM 647 CB VAL A 87 17.555 -11.858 -5.531 1.00 20.43 C ATOM 648 CG1 VAL A 87 19.063 -11.672 -5.552 1.00 3.30 C ATOM 649 CG2 VAL A 87 17.165 -12.992 -4.595 1.00 62.24 C ATOM 0 H VAL A 87 17.957 -9.452 -6.533 1.00 55.30 H new ATOM 0 HA VAL A 87 15.761 -10.767 -5.101 1.00 54.03 H new ATOM 0 HB VAL A 87 17.239 -12.123 -6.540 1.00 20.43 H new ATOM 0 HG11 VAL A 87 19.542 -12.611 -5.829 1.00 3.30 H new ATOM 0 HG12 VAL A 87 19.325 -10.904 -6.279 1.00 3.30 H new ATOM 0 HG13 VAL A 87 19.406 -11.367 -4.563 1.00 3.30 H new ATOM 0 HG21 VAL A 87 17.688 -13.902 -4.888 1.00 62.24 H new ATOM 0 HG22 VAL A 87 17.438 -12.730 -3.573 1.00 62.24 H new ATOM 0 HG23 VAL A 87 16.089 -13.157 -4.652 1.00 62.24 H new ATOM 659 N HIS A 88 18.180 -9.079 -3.748 1.00 63.23 N ATOM 660 CA HIS A 88 18.652 -8.514 -2.486 1.00 22.23 C ATOM 661 C HIS A 88 17.588 -7.604 -1.881 1.00 25.40 C ATOM 662 O HIS A 88 17.539 -7.412 -0.663 1.00 34.24 O ATOM 663 CB HIS A 88 19.977 -7.747 -2.675 1.00 75.41 C ATOM 664 CG HIS A 88 19.861 -6.466 -3.453 1.00 4.43 C ATOM 665 ND1 HIS A 88 20.051 -6.372 -4.813 1.00 72.01 N ATOM 666 CD2 HIS A 88 19.588 -5.205 -3.027 1.00 60.42 C ATOM 667 CE1 HIS A 88 19.890 -5.092 -5.165 1.00 40.41 C ATOM 668 NE2 HIS A 88 19.606 -4.341 -4.116 1.00 64.23 N ATOM 0 H HIS A 88 18.590 -8.660 -4.583 1.00 63.23 H new ATOM 0 HA HIS A 88 18.841 -9.339 -1.798 1.00 22.23 H new ATOM 0 HB2 HIS A 88 20.393 -7.522 -1.693 1.00 75.41 H new ATOM 0 HB3 HIS A 88 20.689 -8.399 -3.181 1.00 75.41 H new ATOM 0 HD2 HIS A 88 19.389 -4.919 -2.005 1.00 60.42 H new ATOM 0 HE1 HIS A 88 19.980 -4.721 -6.175 1.00 40.41 H new ATOM 0 HE2 HIS A 88 19.435 -3.335 -4.107 1.00 64.23 H new ATOM 676 N ALA A 89 16.728 -7.059 -2.736 1.00 51.45 N ATOM 677 CA ALA A 89 15.676 -6.153 -2.296 1.00 62.13 C ATOM 678 C ALA A 89 14.604 -6.038 -3.364 1.00 42.45 C ATOM 679 O ALA A 89 14.549 -5.040 -4.087 1.00 65.40 O ATOM 680 CB ALA A 89 16.243 -4.775 -1.982 1.00 14.12 C ATOM 0 H ALA A 89 16.741 -7.231 -3.741 1.00 51.45 H new ATOM 0 HA ALA A 89 15.234 -6.561 -1.387 1.00 62.13 H new ATOM 0 HB1 ALA A 89 15.438 -4.116 -1.656 1.00 14.12 H new ATOM 0 HB2 ALA A 89 16.987 -4.859 -1.190 1.00 14.12 H new ATOM 0 HB3 ALA A 89 16.710 -4.362 -2.876 1.00 14.12 H new ATOM 686 N PRO A 90 13.747 -7.060 -3.495 1.00 0.14 N ATOM 687 CA PRO A 90 12.729 -7.079 -4.531 1.00 70.22 C ATOM 688 C PRO A 90 11.716 -5.961 -4.353 1.00 63.20 C ATOM 689 O PRO A 90 11.457 -5.512 -3.240 1.00 64.15 O ATOM 690 CB PRO A 90 12.046 -8.441 -4.392 1.00 62.51 C ATOM 691 CG PRO A 90 12.843 -9.223 -3.398 1.00 32.23 C ATOM 692 CD PRO A 90 13.701 -8.253 -2.636 1.00 54.21 C ATOM 0 HA PRO A 90 13.170 -6.928 -5.516 1.00 70.22 H new ATOM 0 HB2 PRO A 90 11.016 -8.325 -4.056 1.00 62.51 H new ATOM 0 HB3 PRO A 90 12.012 -8.956 -5.352 1.00 62.51 H new ATOM 0 HG2 PRO A 90 12.183 -9.765 -2.720 1.00 32.23 H new ATOM 0 HG3 PRO A 90 13.461 -9.966 -3.903 1.00 32.23 H new ATOM 0 HD2 PRO A 90 13.273 -8.025 -1.660 1.00 54.21 H new ATOM 0 HD3 PRO A 90 14.698 -8.656 -2.461 1.00 54.21 H new ATOM 700 N LEU A 91 11.149 -5.518 -5.456 1.00 70.24 N ATOM 701 CA LEU A 91 10.178 -4.454 -5.432 1.00 5.33 C ATOM 702 C LEU A 91 8.782 -5.056 -5.399 1.00 61.41 C ATOM 703 O LEU A 91 8.354 -5.735 -6.334 1.00 10.35 O ATOM 704 CB LEU A 91 10.367 -3.548 -6.653 1.00 44.11 C ATOM 705 CG LEU A 91 9.674 -2.181 -6.594 1.00 74.25 C ATOM 706 CD1 LEU A 91 8.170 -2.317 -6.773 1.00 0.04 C ATOM 707 CD2 LEU A 91 10.004 -1.475 -5.288 1.00 44.11 C ATOM 0 H LEU A 91 11.349 -5.885 -6.386 1.00 70.24 H new ATOM 0 HA LEU A 91 10.314 -3.842 -4.540 1.00 5.33 H new ATOM 0 HB2 LEU A 91 11.435 -3.385 -6.797 1.00 44.11 H new ATOM 0 HB3 LEU A 91 10.004 -4.079 -7.533 1.00 44.11 H new ATOM 0 HG LEU A 91 10.050 -1.575 -7.418 1.00 74.25 H new ATOM 0 HD11 LEU A 91 7.707 -1.331 -6.726 1.00 0.04 H new ATOM 0 HD12 LEU A 91 7.958 -2.772 -7.741 1.00 0.04 H new ATOM 0 HD13 LEU A 91 7.765 -2.946 -5.980 1.00 0.04 H new ATOM 0 HD21 LEU A 91 9.505 -0.506 -5.262 1.00 44.11 H new ATOM 0 HD22 LEU A 91 9.662 -2.082 -4.450 1.00 44.11 H new ATOM 0 HD23 LEU A 91 11.082 -1.330 -5.215 1.00 44.11 H new ATOM 719 N PHE A 92 8.092 -4.816 -4.310 1.00 2.12 N ATOM 720 CA PHE A 92 6.741 -5.309 -4.140 1.00 73.21 C ATOM 721 C PHE A 92 5.766 -4.174 -4.391 1.00 51.44 C ATOM 722 O PHE A 92 5.945 -3.071 -3.878 1.00 43.44 O ATOM 723 CB PHE A 92 6.533 -5.896 -2.736 1.00 60.32 C ATOM 724 CG PHE A 92 7.255 -7.196 -2.498 1.00 21.12 C ATOM 725 CD1 PHE A 92 8.640 -7.248 -2.461 1.00 34.44 C ATOM 726 CD2 PHE A 92 6.543 -8.366 -2.295 1.00 30.02 C ATOM 727 CE1 PHE A 92 9.297 -8.442 -2.229 1.00 2.33 C ATOM 728 CE2 PHE A 92 7.195 -9.562 -2.065 1.00 41.33 C ATOM 729 CZ PHE A 92 8.574 -9.600 -2.031 1.00 75.21 C ATOM 0 H PHE A 92 8.446 -4.277 -3.520 1.00 2.12 H new ATOM 0 HA PHE A 92 6.565 -6.111 -4.857 1.00 73.21 H new ATOM 0 HB2 PHE A 92 6.866 -5.168 -1.997 1.00 60.32 H new ATOM 0 HB3 PHE A 92 5.466 -6.050 -2.573 1.00 60.32 H new ATOM 0 HD1 PHE A 92 9.212 -6.345 -2.615 1.00 34.44 H new ATOM 0 HD2 PHE A 92 5.463 -8.343 -2.317 1.00 30.02 H new ATOM 0 HE1 PHE A 92 10.376 -8.468 -2.203 1.00 2.33 H new ATOM 0 HE2 PHE A 92 6.626 -10.467 -1.912 1.00 41.33 H new ATOM 0 HZ PHE A 92 9.086 -10.534 -1.850 1.00 75.21 H new ATOM 739 N THR A 93 4.752 -4.437 -5.194 1.00 13.21 N ATOM 740 CA THR A 93 3.791 -3.422 -5.547 1.00 44.21 C ATOM 741 C THR A 93 2.431 -3.769 -4.964 1.00 44.13 C ATOM 742 O THR A 93 1.688 -4.581 -5.522 1.00 31.11 O ATOM 743 CB THR A 93 3.685 -3.266 -7.077 1.00 62.54 C ATOM 744 OG1 THR A 93 4.995 -3.108 -7.642 1.00 52.24 O ATOM 745 CG2 THR A 93 2.832 -2.066 -7.441 1.00 53.24 C ATOM 0 H THR A 93 4.577 -5.350 -5.613 1.00 13.21 H new ATOM 0 HA THR A 93 4.130 -2.473 -5.131 1.00 44.21 H new ATOM 0 HB THR A 93 3.215 -4.163 -7.479 1.00 62.54 H new ATOM 0 HG1 THR A 93 4.922 -3.011 -8.614 1.00 52.24 H new ATOM 0 HG21 THR A 93 2.773 -1.977 -8.526 1.00 53.24 H new ATOM 0 HG22 THR A 93 1.830 -2.194 -7.032 1.00 53.24 H new ATOM 0 HG23 THR A 93 3.280 -1.162 -7.027 1.00 53.24 H new ATOM 753 N ILE A 94 2.136 -3.183 -3.823 1.00 55.22 N ATOM 754 CA ILE A 94 0.873 -3.405 -3.154 1.00 55.02 C ATOM 755 C ILE A 94 -0.096 -2.311 -3.538 1.00 20.20 C ATOM 756 O ILE A 94 0.219 -1.124 -3.459 1.00 10.14 O ATOM 757 CB ILE A 94 1.038 -3.442 -1.617 1.00 40.12 C ATOM 758 CG1 ILE A 94 1.800 -4.702 -1.196 1.00 73.34 C ATOM 759 CG2 ILE A 94 -0.317 -3.368 -0.918 1.00 64.42 C ATOM 760 CD1 ILE A 94 0.950 -5.952 -1.117 1.00 63.24 C ATOM 0 H ILE A 94 2.762 -2.542 -3.335 1.00 55.22 H new ATOM 0 HA ILE A 94 0.488 -4.375 -3.469 1.00 55.02 H new ATOM 0 HB ILE A 94 1.616 -2.569 -1.313 1.00 40.12 H new ATOM 0 HG12 ILE A 94 2.612 -4.874 -1.903 1.00 73.34 H new ATOM 0 HG13 ILE A 94 2.257 -4.527 -0.222 1.00 73.34 H new ATOM 0 HG21 ILE A 94 -0.171 -3.396 0.162 1.00 64.42 H new ATOM 0 HG22 ILE A 94 -0.818 -2.440 -1.193 1.00 64.42 H new ATOM 0 HG23 ILE A 94 -0.931 -4.216 -1.223 1.00 64.42 H new ATOM 0 HD11 ILE A 94 1.570 -6.795 -0.812 1.00 63.24 H new ATOM 0 HD12 ILE A 94 0.153 -5.805 -0.388 1.00 63.24 H new ATOM 0 HD13 ILE A 94 0.513 -6.158 -2.094 1.00 63.24 H new ATOM 772 N SER A 95 -1.254 -2.718 -3.984 1.00 14.53 N ATOM 773 CA SER A 95 -2.290 -1.786 -4.341 1.00 30.21 C ATOM 774 C SER A 95 -3.384 -1.828 -3.296 1.00 63.21 C ATOM 775 O SER A 95 -3.942 -2.889 -3.017 1.00 21.45 O ATOM 776 CB SER A 95 -2.847 -2.120 -5.726 1.00 12.41 C ATOM 777 OG SER A 95 -3.186 -3.491 -5.829 1.00 72.44 O ATOM 0 H SER A 95 -1.505 -3.699 -4.110 1.00 14.53 H new ATOM 0 HA SER A 95 -1.877 -0.778 -4.378 1.00 30.21 H new ATOM 0 HB2 SER A 95 -3.729 -1.510 -5.922 1.00 12.41 H new ATOM 0 HB3 SER A 95 -2.109 -1.868 -6.487 1.00 12.41 H new ATOM 0 HG SER A 95 -3.540 -3.674 -6.724 1.00 72.44 H new ATOM 783 N VAL A 96 -3.659 -0.695 -2.688 1.00 21.31 N ATOM 784 CA VAL A 96 -4.747 -0.616 -1.749 1.00 52.31 C ATOM 785 C VAL A 96 -5.832 0.285 -2.294 1.00 71.35 C ATOM 786 O VAL A 96 -5.631 1.478 -2.523 1.00 65.03 O ATOM 787 CB VAL A 96 -4.318 -0.147 -0.343 1.00 12.44 C ATOM 788 CG1 VAL A 96 -3.703 1.244 -0.365 1.00 74.15 C ATOM 789 CG2 VAL A 96 -5.516 -0.195 0.589 1.00 24.53 C ATOM 0 H VAL A 96 -3.147 0.176 -2.828 1.00 21.31 H new ATOM 0 HA VAL A 96 -5.127 -1.630 -1.627 1.00 52.31 H new ATOM 0 HB VAL A 96 -3.544 -0.823 0.021 1.00 12.44 H new ATOM 0 HG11 VAL A 96 -3.417 1.531 0.647 1.00 74.15 H new ATOM 0 HG12 VAL A 96 -2.821 1.242 -1.005 1.00 74.15 H new ATOM 0 HG13 VAL A 96 -4.430 1.957 -0.753 1.00 74.15 H new ATOM 0 HG21 VAL A 96 -5.217 0.136 1.584 1.00 24.53 H new ATOM 0 HG22 VAL A 96 -6.299 0.461 0.209 1.00 24.53 H new ATOM 0 HG23 VAL A 96 -5.893 -1.216 0.644 1.00 24.53 H new ATOM 799 N GLU A 97 -6.975 -0.300 -2.537 1.00 53.11 N ATOM 800 CA GLU A 97 -8.087 0.444 -3.061 1.00 54.35 C ATOM 801 C GLU A 97 -8.940 0.946 -1.916 1.00 44.33 C ATOM 802 O GLU A 97 -9.582 0.167 -1.216 1.00 74.41 O ATOM 803 CB GLU A 97 -8.885 -0.426 -4.014 1.00 40.11 C ATOM 804 CG GLU A 97 -9.503 0.365 -5.150 1.00 31.33 C ATOM 805 CD GLU A 97 -9.755 -0.478 -6.385 1.00 22.11 C ATOM 806 OE1 GLU A 97 -8.832 -1.208 -6.816 1.00 44.24 O ATOM 807 OE2 GLU A 97 -10.859 -0.391 -6.958 1.00 54.53 O ATOM 0 H GLU A 97 -7.159 -1.291 -2.380 1.00 53.11 H new ATOM 0 HA GLU A 97 -7.728 1.307 -3.621 1.00 54.35 H new ATOM 0 HB2 GLU A 97 -8.235 -1.198 -4.426 1.00 40.11 H new ATOM 0 HB3 GLU A 97 -9.674 -0.936 -3.460 1.00 40.11 H new ATOM 0 HG2 GLU A 97 -10.445 0.799 -4.814 1.00 31.33 H new ATOM 0 HG3 GLU A 97 -8.844 1.194 -5.410 1.00 31.33 H new ATOM 814 N VAL A 98 -8.907 2.250 -1.712 1.00 15.01 N ATOM 815 CA VAL A 98 -9.577 2.862 -0.581 1.00 54.12 C ATOM 816 C VAL A 98 -10.632 3.843 -1.056 1.00 22.30 C ATOM 817 O VAL A 98 -10.337 4.764 -1.816 1.00 22.41 O ATOM 818 CB VAL A 98 -8.585 3.600 0.348 1.00 64.32 C ATOM 819 CG1 VAL A 98 -9.287 4.083 1.606 1.00 23.11 C ATOM 820 CG2 VAL A 98 -7.409 2.710 0.706 1.00 34.41 C ATOM 0 H VAL A 98 -8.420 2.909 -2.320 1.00 15.01 H new ATOM 0 HA VAL A 98 -10.045 2.056 -0.016 1.00 54.12 H new ATOM 0 HB VAL A 98 -8.203 4.467 -0.191 1.00 64.32 H new ATOM 0 HG11 VAL A 98 -8.572 4.600 2.246 1.00 23.11 H new ATOM 0 HG12 VAL A 98 -10.091 4.767 1.334 1.00 23.11 H new ATOM 0 HG13 VAL A 98 -9.703 3.229 2.141 1.00 23.11 H new ATOM 0 HG21 VAL A 98 -6.727 3.254 1.360 1.00 34.41 H new ATOM 0 HG22 VAL A 98 -7.770 1.819 1.219 1.00 34.41 H new ATOM 0 HG23 VAL A 98 -6.884 2.418 -0.203 1.00 34.41 H new ATOM 830 N ASP A 99 -11.860 3.619 -0.611 1.00 52.11 N ATOM 831 CA ASP A 99 -12.995 4.477 -0.948 1.00 51.23 C ATOM 832 C ASP A 99 -13.228 4.527 -2.461 1.00 64.03 C ATOM 833 O ASP A 99 -13.924 5.407 -2.968 1.00 71.11 O ATOM 834 CB ASP A 99 -12.767 5.890 -0.403 1.00 1.12 C ATOM 835 CG ASP A 99 -14.060 6.573 -0.031 1.00 41.53 C ATOM 836 OD1 ASP A 99 -14.595 6.267 1.051 1.00 52.15 O ATOM 837 OD2 ASP A 99 -14.541 7.426 -0.803 1.00 33.44 O ATOM 0 H ASP A 99 -12.102 2.836 -0.004 1.00 52.11 H new ATOM 0 HA ASP A 99 -13.886 4.052 -0.485 1.00 51.23 H new ATOM 0 HB2 ASP A 99 -12.120 5.840 0.473 1.00 1.12 H new ATOM 0 HB3 ASP A 99 -12.245 6.486 -1.151 1.00 1.12 H new ATOM 842 N GLY A 100 -12.654 3.565 -3.175 1.00 23.20 N ATOM 843 CA GLY A 100 -12.792 3.522 -4.617 1.00 43.52 C ATOM 844 C GLY A 100 -11.533 3.966 -5.339 1.00 30.11 C ATOM 845 O GLY A 100 -11.403 3.779 -6.548 1.00 31.43 O ATOM 0 H GLY A 100 -12.093 2.811 -2.778 1.00 23.20 H new ATOM 0 HA2 GLY A 100 -13.043 2.507 -4.924 1.00 43.52 H new ATOM 0 HA3 GLY A 100 -13.623 4.160 -4.918 1.00 43.52 H new ATOM 849 N GLN A 101 -10.600 4.555 -4.603 1.00 5.10 N ATOM 850 CA GLN A 101 -9.357 5.023 -5.197 1.00 43.12 C ATOM 851 C GLN A 101 -8.247 4.021 -4.923 1.00 23.32 C ATOM 852 O GLN A 101 -7.996 3.671 -3.773 1.00 32.13 O ATOM 853 CB GLN A 101 -8.962 6.384 -4.630 1.00 60.22 C ATOM 854 CG GLN A 101 -8.278 7.288 -5.644 1.00 3.40 C ATOM 855 CD GLN A 101 -9.228 7.753 -6.732 1.00 15.44 C ATOM 856 OE1 GLN A 101 -9.865 8.799 -6.612 1.00 3.12 O ATOM 857 NE2 GLN A 101 -9.347 6.971 -7.796 1.00 63.23 N ATOM 0 H GLN A 101 -10.680 4.719 -3.599 1.00 5.10 H new ATOM 0 HA GLN A 101 -9.508 5.123 -6.272 1.00 43.12 H new ATOM 0 HB2 GLN A 101 -9.854 6.884 -4.252 1.00 60.22 H new ATOM 0 HB3 GLN A 101 -8.296 6.235 -3.780 1.00 60.22 H new ATOM 0 HG2 GLN A 101 -7.862 8.156 -5.132 1.00 3.40 H new ATOM 0 HG3 GLN A 101 -7.442 6.755 -6.097 1.00 3.40 H new ATOM 0 HE21 GLN A 101 -8.802 6.111 -7.860 1.00 63.23 H new ATOM 0 HE22 GLN A 101 -9.983 7.229 -8.550 1.00 63.23 H new ATOM 866 N LYS A 102 -7.593 3.554 -5.971 1.00 3.14 N ATOM 867 CA LYS A 102 -6.515 2.590 -5.812 1.00 11.22 C ATOM 868 C LYS A 102 -5.185 3.301 -5.605 1.00 72.31 C ATOM 869 O LYS A 102 -4.643 3.919 -6.524 1.00 73.52 O ATOM 870 CB LYS A 102 -6.448 1.645 -7.019 1.00 34.34 C ATOM 871 CG LYS A 102 -5.521 0.455 -6.814 1.00 73.55 C ATOM 872 CD LYS A 102 -4.084 0.766 -7.217 1.00 25.35 C ATOM 873 CE LYS A 102 -3.901 0.714 -8.729 1.00 13.12 C ATOM 874 NZ LYS A 102 -4.094 -0.660 -9.265 1.00 52.23 N ATOM 0 H LYS A 102 -7.786 3.823 -6.936 1.00 3.14 H new ATOM 0 HA LYS A 102 -6.721 1.990 -4.925 1.00 11.22 H new ATOM 0 HB2 LYS A 102 -7.451 1.279 -7.239 1.00 34.34 H new ATOM 0 HB3 LYS A 102 -6.115 2.207 -7.891 1.00 34.34 H new ATOM 0 HG2 LYS A 102 -5.545 0.154 -5.767 1.00 73.55 H new ATOM 0 HG3 LYS A 102 -5.885 -0.391 -7.397 1.00 73.55 H new ATOM 0 HD2 LYS A 102 -3.809 1.755 -6.851 1.00 25.35 H new ATOM 0 HD3 LYS A 102 -3.410 0.052 -6.744 1.00 25.35 H new ATOM 0 HE2 LYS A 102 -4.610 1.392 -9.204 1.00 13.12 H new ATOM 0 HE3 LYS A 102 -2.902 1.067 -8.986 1.00 13.12 H new ATOM 0 HZ1 LYS A 102 -3.766 -0.697 -10.251 1.00 52.23 H new ATOM 0 HZ2 LYS A 102 -3.548 -1.336 -8.693 1.00 52.23 H new ATOM 0 HZ3 LYS A 102 -5.103 -0.909 -9.226 1.00 52.23 H new ATOM 888 N TYR A 103 -4.675 3.212 -4.386 1.00 23.55 N ATOM 889 CA TYR A 103 -3.394 3.799 -4.036 1.00 33.10 C ATOM 890 C TYR A 103 -2.307 2.748 -4.146 1.00 2.35 C ATOM 891 O TYR A 103 -2.483 1.615 -3.698 1.00 25.43 O ATOM 892 CB TYR A 103 -3.442 4.363 -2.616 1.00 23.13 C ATOM 893 CG TYR A 103 -4.507 5.415 -2.432 1.00 73.04 C ATOM 894 CD1 TYR A 103 -4.230 6.749 -2.684 1.00 12.12 C ATOM 895 CD2 TYR A 103 -5.790 5.075 -2.021 1.00 2.15 C ATOM 896 CE1 TYR A 103 -5.197 7.718 -2.522 1.00 64.44 C ATOM 897 CE2 TYR A 103 -6.763 6.040 -1.860 1.00 71.23 C ATOM 898 CZ TYR A 103 -6.463 7.360 -2.114 1.00 23.13 C ATOM 899 OH TYR A 103 -7.430 8.325 -1.952 1.00 5.20 O ATOM 0 H TYR A 103 -5.138 2.732 -3.614 1.00 23.55 H new ATOM 0 HA TYR A 103 -3.174 4.615 -4.725 1.00 33.10 H new ATOM 0 HB2 TYR A 103 -3.620 3.548 -1.914 1.00 23.13 H new ATOM 0 HB3 TYR A 103 -2.471 4.791 -2.369 1.00 23.13 H new ATOM 0 HD1 TYR A 103 -3.241 7.034 -3.012 1.00 12.12 H new ATOM 0 HD2 TYR A 103 -6.029 4.040 -1.825 1.00 2.15 H new ATOM 0 HE1 TYR A 103 -4.963 8.755 -2.714 1.00 64.44 H new ATOM 0 HE2 TYR A 103 -7.755 5.762 -1.536 1.00 71.23 H new ATOM 0 HH TYR A 103 -7.798 8.270 -1.045 1.00 5.20 H new ATOM 909 N LEU A 104 -1.190 3.116 -4.749 1.00 4.31 N ATOM 910 CA LEU A 104 -0.124 2.164 -4.996 1.00 11.42 C ATOM 911 C LEU A 104 1.036 2.382 -4.036 1.00 2.22 C ATOM 912 O LEU A 104 1.439 3.520 -3.773 1.00 50.02 O ATOM 913 CB LEU A 104 0.366 2.281 -6.439 1.00 31.42 C ATOM 914 CG LEU A 104 1.003 1.014 -6.994 1.00 3.53 C ATOM 915 CD1 LEU A 104 -0.032 -0.092 -7.064 1.00 63.23 C ATOM 916 CD2 LEU A 104 1.612 1.274 -8.361 1.00 42.40 C ATOM 0 H LEU A 104 -0.999 4.063 -5.075 1.00 4.31 H new ATOM 0 HA LEU A 104 -0.522 1.162 -4.833 1.00 11.42 H new ATOM 0 HB2 LEU A 104 -0.476 2.558 -7.074 1.00 31.42 H new ATOM 0 HB3 LEU A 104 1.091 3.093 -6.499 1.00 31.42 H new ATOM 0 HG LEU A 104 1.806 0.700 -6.327 1.00 3.53 H new ATOM 0 HD11 LEU A 104 0.428 -0.996 -7.462 1.00 63.23 H new ATOM 0 HD12 LEU A 104 -0.420 -0.291 -6.065 1.00 63.23 H new ATOM 0 HD13 LEU A 104 -0.850 0.216 -7.716 1.00 63.23 H new ATOM 0 HD21 LEU A 104 2.062 0.356 -8.740 1.00 42.40 H new ATOM 0 HD22 LEU A 104 0.834 1.607 -9.048 1.00 42.40 H new ATOM 0 HD23 LEU A 104 2.377 2.045 -8.278 1.00 42.40 H new ATOM 928 N GLY A 105 1.566 1.290 -3.517 1.00 23.01 N ATOM 929 CA GLY A 105 2.700 1.363 -2.624 1.00 53.41 C ATOM 930 C GLY A 105 3.778 0.389 -3.023 1.00 10.14 C ATOM 931 O GLY A 105 3.510 -0.793 -3.236 1.00 15.40 O ATOM 0 H GLY A 105 1.228 0.345 -3.700 1.00 23.01 H new ATOM 0 HA2 GLY A 105 3.103 2.376 -2.628 1.00 53.41 H new ATOM 0 HA3 GLY A 105 2.376 1.152 -1.605 1.00 53.41 H new ATOM 935 N GLN A 106 4.997 0.880 -3.138 1.00 33.45 N ATOM 936 CA GLN A 106 6.092 0.060 -3.619 1.00 23.11 C ATOM 937 C GLN A 106 7.197 -0.031 -2.577 1.00 54.31 C ATOM 938 O GLN A 106 7.813 0.972 -2.220 1.00 22.51 O ATOM 939 CB GLN A 106 6.619 0.626 -4.933 1.00 52.11 C ATOM 940 CG GLN A 106 5.516 0.849 -5.954 1.00 13.43 C ATOM 941 CD GLN A 106 6.037 0.970 -7.364 1.00 33.31 C ATOM 942 OE1 GLN A 106 6.365 2.063 -7.830 1.00 31.12 O ATOM 943 NE2 GLN A 106 6.100 -0.153 -8.056 1.00 54.34 N ATOM 0 H GLN A 106 5.254 1.840 -2.906 1.00 33.45 H new ATOM 0 HA GLN A 106 5.727 -0.951 -3.797 1.00 23.11 H new ATOM 0 HB2 GLN A 106 7.128 1.571 -4.740 1.00 52.11 H new ATOM 0 HB3 GLN A 106 7.361 -0.057 -5.347 1.00 52.11 H new ATOM 0 HG2 GLN A 106 4.808 0.022 -5.903 1.00 13.43 H new ATOM 0 HG3 GLN A 106 4.967 1.754 -5.696 1.00 13.43 H new ATOM 0 HE21 GLN A 106 5.817 -1.034 -7.626 1.00 54.34 H new ATOM 0 HE22 GLN A 106 6.432 -0.140 -9.021 1.00 54.34 H new ATOM 952 N GLY A 107 7.427 -1.240 -2.088 1.00 71.40 N ATOM 953 CA GLY A 107 8.420 -1.454 -1.059 1.00 15.44 C ATOM 954 C GLY A 107 9.307 -2.640 -1.372 1.00 71.43 C ATOM 955 O GLY A 107 9.254 -3.180 -2.470 1.00 21.25 O ATOM 0 H GLY A 107 6.938 -2.083 -2.389 1.00 71.40 H new ATOM 0 HA2 GLY A 107 9.033 -0.559 -0.954 1.00 15.44 H new ATOM 0 HA3 GLY A 107 7.923 -1.614 -0.102 1.00 15.44 H new ATOM 959 N ARG A 108 10.106 -3.065 -0.402 1.00 73.10 N ATOM 960 CA ARG A 108 11.051 -4.160 -0.617 1.00 3.33 C ATOM 961 C ARG A 108 10.507 -5.465 -0.051 1.00 63.14 C ATOM 962 O ARG A 108 11.197 -6.486 -0.020 1.00 31.14 O ATOM 963 CB ARG A 108 12.401 -3.817 0.015 1.00 73.23 C ATOM 964 CG ARG A 108 12.963 -2.503 -0.495 1.00 61.54 C ATOM 965 CD ARG A 108 13.103 -2.515 -2.010 1.00 24.52 C ATOM 966 NE ARG A 108 13.089 -1.167 -2.573 1.00 50.52 N ATOM 967 CZ ARG A 108 13.582 -0.854 -3.770 1.00 20.10 C ATOM 968 NH1 ARG A 108 14.165 -1.783 -4.519 1.00 64.02 N ATOM 969 NH2 ARG A 108 13.483 0.390 -4.220 1.00 43.11 N ATOM 0 H ARG A 108 10.121 -2.672 0.539 1.00 73.10 H new ATOM 0 HA ARG A 108 11.190 -4.294 -1.690 1.00 3.33 H new ATOM 0 HB2 ARG A 108 12.289 -3.765 1.098 1.00 73.23 H new ATOM 0 HB3 ARG A 108 13.111 -4.618 -0.194 1.00 73.23 H new ATOM 0 HG2 ARG A 108 12.310 -1.684 -0.194 1.00 61.54 H new ATOM 0 HG3 ARG A 108 13.936 -2.319 -0.039 1.00 61.54 H new ATOM 0 HD2 ARG A 108 14.033 -3.012 -2.284 1.00 24.52 H new ATOM 0 HD3 ARG A 108 12.290 -3.097 -2.444 1.00 24.52 H new ATOM 0 HE ARG A 108 12.676 -0.420 -2.015 1.00 50.52 H new ATOM 0 HH11 ARG A 108 14.237 -2.742 -4.178 1.00 64.02 H new ATOM 0 HH12 ARG A 108 14.541 -1.538 -5.435 1.00 64.02 H new ATOM 0 HH21 ARG A 108 13.030 1.104 -3.650 1.00 43.11 H new ATOM 0 HH22 ARG A 108 13.860 0.632 -5.136 1.00 43.11 H new ATOM 983 N SER A 109 9.263 -5.409 0.403 1.00 43.14 N ATOM 984 CA SER A 109 8.548 -6.572 0.911 1.00 32.20 C ATOM 985 C SER A 109 7.058 -6.273 0.858 1.00 61.20 C ATOM 986 O SER A 109 6.675 -5.109 0.722 1.00 63.13 O ATOM 987 CB SER A 109 8.960 -6.882 2.357 1.00 14.34 C ATOM 988 OG SER A 109 10.365 -6.975 2.490 1.00 63.52 O ATOM 0 H SER A 109 8.717 -4.548 0.429 1.00 43.14 H new ATOM 0 HA SER A 109 8.790 -7.441 0.299 1.00 32.20 H new ATOM 0 HB2 SER A 109 8.582 -6.102 3.019 1.00 14.34 H new ATOM 0 HB3 SER A 109 8.501 -7.819 2.674 1.00 14.34 H new ATOM 0 HG SER A 109 10.771 -7.085 1.605 1.00 63.52 H new ATOM 994 N LYS A 110 6.220 -7.302 0.959 1.00 32.40 N ATOM 995 CA LYS A 110 4.773 -7.097 1.029 1.00 33.22 C ATOM 996 C LYS A 110 4.447 -6.191 2.208 1.00 3.14 C ATOM 997 O LYS A 110 3.619 -5.288 2.104 1.00 61.21 O ATOM 998 CB LYS A 110 4.030 -8.428 1.193 1.00 23.43 C ATOM 999 CG LYS A 110 3.887 -9.230 -0.088 1.00 74.14 C ATOM 1000 CD LYS A 110 3.099 -10.510 0.154 1.00 34.22 C ATOM 1001 CE LYS A 110 2.679 -11.159 -1.154 1.00 41.51 C ATOM 1002 NZ LYS A 110 1.901 -12.409 -0.942 1.00 4.01 N ATOM 0 H LYS A 110 6.513 -8.278 0.994 1.00 32.40 H new ATOM 0 HA LYS A 110 4.448 -6.635 0.097 1.00 33.22 H new ATOM 0 HB2 LYS A 110 4.556 -9.035 1.930 1.00 23.43 H new ATOM 0 HB3 LYS A 110 3.037 -8.228 1.595 1.00 23.43 H new ATOM 0 HG2 LYS A 110 3.385 -8.627 -0.844 1.00 74.14 H new ATOM 0 HG3 LYS A 110 4.874 -9.475 -0.480 1.00 74.14 H new ATOM 0 HD2 LYS A 110 3.705 -11.209 0.730 1.00 34.22 H new ATOM 0 HD3 LYS A 110 2.215 -10.287 0.752 1.00 34.22 H new ATOM 0 HE2 LYS A 110 2.079 -10.454 -1.730 1.00 41.51 H new ATOM 0 HE3 LYS A 110 3.566 -11.382 -1.747 1.00 41.51 H new ATOM 0 HZ1 LYS A 110 1.638 -12.814 -1.863 1.00 4.01 H new ATOM 0 HZ2 LYS A 110 2.481 -13.094 -0.415 1.00 4.01 H new ATOM 0 HZ3 LYS A 110 1.040 -12.194 -0.399 1.00 4.01 H new ATOM 1016 N LYS A 111 5.143 -6.437 3.315 1.00 31.02 N ATOM 1017 CA LYS A 111 5.001 -5.645 4.529 1.00 44.42 C ATOM 1018 C LYS A 111 5.240 -4.171 4.236 1.00 40.25 C ATOM 1019 O LYS A 111 4.407 -3.317 4.551 1.00 24.23 O ATOM 1020 CB LYS A 111 6.008 -6.129 5.576 1.00 61.02 C ATOM 1021 CG LYS A 111 6.146 -5.203 6.770 1.00 41.24 C ATOM 1022 CD LYS A 111 7.388 -5.534 7.577 1.00 23.54 C ATOM 1023 CE LYS A 111 7.647 -4.485 8.639 1.00 12.44 C ATOM 1024 NZ LYS A 111 8.926 -4.727 9.360 1.00 72.31 N ATOM 0 H LYS A 111 5.823 -7.194 3.393 1.00 31.02 H new ATOM 0 HA LYS A 111 3.987 -5.766 4.910 1.00 44.42 H new ATOM 0 HB2 LYS A 111 5.706 -7.116 5.927 1.00 61.02 H new ATOM 0 HB3 LYS A 111 6.983 -6.243 5.103 1.00 61.02 H new ATOM 0 HG2 LYS A 111 6.195 -4.169 6.429 1.00 41.24 H new ATOM 0 HG3 LYS A 111 5.263 -5.288 7.404 1.00 41.24 H new ATOM 0 HD2 LYS A 111 7.270 -6.510 8.047 1.00 23.54 H new ATOM 0 HD3 LYS A 111 8.249 -5.603 6.912 1.00 23.54 H new ATOM 0 HE2 LYS A 111 7.673 -3.499 8.176 1.00 12.44 H new ATOM 0 HE3 LYS A 111 6.823 -4.481 9.353 1.00 12.44 H new ATOM 0 HZ1 LYS A 111 9.065 -3.987 10.078 1.00 72.31 H new ATOM 0 HZ2 LYS A 111 8.892 -5.657 9.824 1.00 72.31 H new ATOM 0 HZ3 LYS A 111 9.715 -4.706 8.683 1.00 72.31 H new ATOM 1038 N VAL A 112 6.385 -3.893 3.626 1.00 13.21 N ATOM 1039 CA VAL A 112 6.772 -2.531 3.297 1.00 52.10 C ATOM 1040 C VAL A 112 5.778 -1.914 2.324 1.00 50.11 C ATOM 1041 O VAL A 112 5.180 -0.885 2.614 1.00 23.42 O ATOM 1042 CB VAL A 112 8.188 -2.482 2.681 1.00 51.13 C ATOM 1043 CG1 VAL A 112 8.650 -1.043 2.498 1.00 3.34 C ATOM 1044 CG2 VAL A 112 9.176 -3.261 3.535 1.00 72.51 C ATOM 0 H VAL A 112 7.065 -4.600 3.348 1.00 13.21 H new ATOM 0 HA VAL A 112 6.775 -1.960 4.225 1.00 52.10 H new ATOM 0 HB VAL A 112 8.145 -2.951 1.698 1.00 51.13 H new ATOM 0 HG11 VAL A 112 9.649 -1.034 2.063 1.00 3.34 H new ATOM 0 HG12 VAL A 112 7.961 -0.521 1.834 1.00 3.34 H new ATOM 0 HG13 VAL A 112 8.671 -0.542 3.466 1.00 3.34 H new ATOM 0 HG21 VAL A 112 10.166 -3.212 3.082 1.00 72.51 H new ATOM 0 HG22 VAL A 112 9.213 -2.828 4.535 1.00 72.51 H new ATOM 0 HG23 VAL A 112 8.858 -4.301 3.602 1.00 72.51 H new ATOM 1054 N ALA A 113 5.576 -2.588 1.196 1.00 71.11 N ATOM 1055 CA ALA A 113 4.729 -2.081 0.119 1.00 3.12 C ATOM 1056 C ALA A 113 3.314 -1.777 0.604 1.00 63.05 C ATOM 1057 O ALA A 113 2.692 -0.812 0.162 1.00 52.15 O ATOM 1058 CB ALA A 113 4.694 -3.083 -1.016 1.00 50.13 C ATOM 0 H ALA A 113 5.993 -3.498 1.002 1.00 71.11 H new ATOM 0 HA ALA A 113 5.158 -1.143 -0.235 1.00 3.12 H new ATOM 0 HB1 ALA A 113 4.062 -2.702 -1.818 1.00 50.13 H new ATOM 0 HB2 ALA A 113 5.704 -3.240 -1.394 1.00 50.13 H new ATOM 0 HB3 ALA A 113 4.291 -4.029 -0.654 1.00 50.13 H new ATOM 1064 N ARG A 114 2.820 -2.609 1.513 1.00 74.11 N ATOM 1065 CA ARG A 114 1.496 -2.427 2.098 1.00 73.51 C ATOM 1066 C ARG A 114 1.425 -1.094 2.839 1.00 42.02 C ATOM 1067 O ARG A 114 0.486 -0.315 2.660 1.00 64.21 O ATOM 1068 CB ARG A 114 1.202 -3.587 3.048 1.00 71.12 C ATOM 1069 CG ARG A 114 -0.208 -3.609 3.595 1.00 71.53 C ATOM 1070 CD ARG A 114 -0.394 -4.762 4.562 1.00 52.13 C ATOM 1071 NE ARG A 114 0.674 -4.832 5.563 1.00 61.23 N ATOM 1072 CZ ARG A 114 0.624 -5.599 6.656 1.00 22.35 C ATOM 1073 NH1 ARG A 114 -0.459 -6.320 6.923 1.00 15.43 N ATOM 1074 NH2 ARG A 114 1.654 -5.641 7.493 1.00 41.05 N ATOM 0 H ARG A 114 3.322 -3.425 1.864 1.00 74.11 H new ATOM 0 HA ARG A 114 0.747 -2.415 1.307 1.00 73.51 H new ATOM 0 HB2 ARG A 114 1.390 -4.525 2.525 1.00 71.12 H new ATOM 0 HB3 ARG A 114 1.901 -3.542 3.883 1.00 71.12 H new ATOM 0 HG2 ARG A 114 -0.421 -2.667 4.100 1.00 71.53 H new ATOM 0 HG3 ARG A 114 -0.920 -3.699 2.774 1.00 71.53 H new ATOM 0 HD2 ARG A 114 -1.354 -4.657 5.067 1.00 52.13 H new ATOM 0 HD3 ARG A 114 -0.427 -5.698 4.004 1.00 52.13 H new ATOM 0 HE ARG A 114 1.506 -4.261 5.416 1.00 61.23 H new ATOM 0 HH11 ARG A 114 -1.260 -6.291 6.292 1.00 15.43 H new ATOM 0 HH12 ARG A 114 -0.490 -6.903 7.759 1.00 15.43 H new ATOM 0 HH21 ARG A 114 2.488 -5.086 7.303 1.00 41.05 H new ATOM 0 HH22 ARG A 114 1.611 -6.228 8.326 1.00 41.05 H new ATOM 1088 N ILE A 115 2.433 -0.846 3.663 1.00 72.13 N ATOM 1089 CA ILE A 115 2.572 0.423 4.370 1.00 31.00 C ATOM 1090 C ILE A 115 2.744 1.593 3.392 1.00 53.32 C ATOM 1091 O ILE A 115 2.085 2.622 3.523 1.00 53.22 O ATOM 1092 CB ILE A 115 3.761 0.366 5.357 1.00 44.32 C ATOM 1093 CG1 ILE A 115 3.393 -0.534 6.541 1.00 43.34 C ATOM 1094 CG2 ILE A 115 4.154 1.761 5.830 1.00 60.24 C ATOM 1095 CD1 ILE A 115 4.544 -0.827 7.477 1.00 53.51 C ATOM 0 H ILE A 115 3.177 -1.515 3.861 1.00 72.13 H new ATOM 0 HA ILE A 115 1.655 0.591 4.934 1.00 31.00 H new ATOM 0 HB ILE A 115 4.627 -0.054 4.845 1.00 44.32 H new ATOM 0 HG12 ILE A 115 2.590 -0.061 7.107 1.00 43.34 H new ATOM 0 HG13 ILE A 115 3.001 -1.477 6.159 1.00 43.34 H new ATOM 0 HG21 ILE A 115 4.992 1.688 6.523 1.00 60.24 H new ATOM 0 HG22 ILE A 115 4.444 2.368 4.972 1.00 60.24 H new ATOM 0 HG23 ILE A 115 3.307 2.226 6.334 1.00 60.24 H new ATOM 0 HD11 ILE A 115 4.200 -1.470 8.287 1.00 53.51 H new ATOM 0 HD12 ILE A 115 5.340 -1.330 6.928 1.00 53.51 H new ATOM 0 HD13 ILE A 115 4.923 0.107 7.891 1.00 53.51 H new ATOM 1107 N GLU A 116 3.612 1.427 2.406 1.00 52.14 N ATOM 1108 CA GLU A 116 3.866 2.474 1.423 1.00 53.32 C ATOM 1109 C GLU A 116 2.595 2.840 0.660 1.00 64.04 C ATOM 1110 O GLU A 116 2.369 4.007 0.324 1.00 2.21 O ATOM 1111 CB GLU A 116 4.942 2.001 0.455 1.00 31.43 C ATOM 1112 CG GLU A 116 6.166 1.461 1.165 1.00 51.02 C ATOM 1113 CD GLU A 116 6.855 2.496 2.025 1.00 55.41 C ATOM 1114 OE1 GLU A 116 7.630 3.310 1.485 1.00 13.54 O ATOM 1115 OE2 GLU A 116 6.624 2.504 3.250 1.00 75.11 O ATOM 0 H GLU A 116 4.155 0.575 2.263 1.00 52.14 H new ATOM 0 HA GLU A 116 4.206 3.368 1.946 1.00 53.32 H new ATOM 0 HB2 GLU A 116 4.529 1.226 -0.191 1.00 31.43 H new ATOM 0 HB3 GLU A 116 5.236 2.830 -0.189 1.00 31.43 H new ATOM 0 HG2 GLU A 116 5.874 0.615 1.788 1.00 51.02 H new ATOM 0 HG3 GLU A 116 6.872 1.084 0.425 1.00 51.02 H new ATOM 1122 N ALA A 117 1.773 1.834 0.389 1.00 72.31 N ATOM 1123 CA ALA A 117 0.489 2.042 -0.272 1.00 32.12 C ATOM 1124 C ALA A 117 -0.423 2.903 0.587 1.00 62.41 C ATOM 1125 O ALA A 117 -0.992 3.893 0.120 1.00 13.43 O ATOM 1126 CB ALA A 117 -0.179 0.710 -0.578 1.00 11.12 C ATOM 0 H ALA A 117 1.974 0.860 0.618 1.00 72.31 H new ATOM 0 HA ALA A 117 0.672 2.562 -1.212 1.00 32.12 H new ATOM 0 HB1 ALA A 117 -1.135 0.887 -1.071 1.00 11.12 H new ATOM 0 HB2 ALA A 117 0.464 0.123 -1.234 1.00 11.12 H new ATOM 0 HB3 ALA A 117 -0.345 0.164 0.351 1.00 11.12 H new ATOM 1132 N ALA A 118 -0.536 2.524 1.852 1.00 12.44 N ATOM 1133 CA ALA A 118 -1.362 3.246 2.805 1.00 54.10 C ATOM 1134 C ALA A 118 -0.835 4.662 3.020 1.00 4.03 C ATOM 1135 O ALA A 118 -1.604 5.590 3.261 1.00 71.52 O ATOM 1136 CB ALA A 118 -1.415 2.493 4.120 1.00 55.21 C ATOM 0 H ALA A 118 -0.060 1.711 2.244 1.00 12.44 H new ATOM 0 HA ALA A 118 -2.371 3.321 2.400 1.00 54.10 H new ATOM 0 HB1 ALA A 118 -2.036 3.041 4.828 1.00 55.21 H new ATOM 0 HB2 ALA A 118 -1.840 1.503 3.955 1.00 55.21 H new ATOM 0 HB3 ALA A 118 -0.407 2.393 4.523 1.00 55.21 H new ATOM 1142 N ALA A 119 0.480 4.819 2.919 1.00 1.32 N ATOM 1143 CA ALA A 119 1.113 6.126 3.055 1.00 4.33 C ATOM 1144 C ALA A 119 0.609 7.087 1.982 1.00 33.03 C ATOM 1145 O ALA A 119 0.342 8.258 2.257 1.00 41.42 O ATOM 1146 CB ALA A 119 2.626 5.993 2.977 1.00 32.25 C ATOM 0 H ALA A 119 1.131 4.054 2.743 1.00 1.32 H new ATOM 0 HA ALA A 119 0.848 6.533 4.031 1.00 4.33 H new ATOM 0 HB1 ALA A 119 3.084 6.977 3.080 1.00 32.25 H new ATOM 0 HB2 ALA A 119 2.976 5.344 3.780 1.00 32.25 H new ATOM 0 HB3 ALA A 119 2.904 5.563 2.015 1.00 32.25 H new ATOM 1152 N THR A 120 0.471 6.584 0.763 1.00 51.03 N ATOM 1153 CA THR A 120 -0.046 7.384 -0.337 1.00 45.35 C ATOM 1154 C THR A 120 -1.523 7.706 -0.119 1.00 12.43 C ATOM 1155 O THR A 120 -1.980 8.815 -0.402 1.00 4.45 O ATOM 1156 CB THR A 120 0.144 6.658 -1.686 1.00 74.34 C ATOM 1157 OG1 THR A 120 1.539 6.384 -1.891 1.00 63.44 O ATOM 1158 CG2 THR A 120 -0.393 7.492 -2.845 1.00 21.12 C ATOM 0 H THR A 120 0.710 5.625 0.511 1.00 51.03 H new ATOM 0 HA THR A 120 0.517 8.317 -0.366 1.00 45.35 H new ATOM 0 HB THR A 120 -0.417 5.724 -1.654 1.00 74.34 H new ATOM 0 HG1 THR A 120 1.832 5.692 -1.262 1.00 63.44 H new ATOM 0 HG21 THR A 120 -0.244 6.953 -3.781 1.00 21.12 H new ATOM 0 HG22 THR A 120 -1.457 7.677 -2.698 1.00 21.12 H new ATOM 0 HG23 THR A 120 0.138 8.443 -2.886 1.00 21.12 H new ATOM 1166 N ALA A 121 -2.258 6.733 0.403 1.00 15.34 N ATOM 1167 CA ALA A 121 -3.663 6.923 0.723 1.00 43.25 C ATOM 1168 C ALA A 121 -3.845 8.074 1.703 1.00 41.44 C ATOM 1169 O ALA A 121 -4.640 8.982 1.463 1.00 42.41 O ATOM 1170 CB ALA A 121 -4.253 5.644 1.287 1.00 72.41 C ATOM 0 H ALA A 121 -1.901 5.801 0.614 1.00 15.34 H new ATOM 0 HA ALA A 121 -4.193 7.175 -0.196 1.00 43.25 H new ATOM 0 HB1 ALA A 121 -5.306 5.802 1.522 1.00 72.41 H new ATOM 0 HB2 ALA A 121 -4.161 4.845 0.551 1.00 72.41 H new ATOM 0 HB3 ALA A 121 -3.717 5.365 2.194 1.00 72.41 H new ATOM 1176 N LEU A 122 -3.082 8.039 2.791 1.00 75.53 N ATOM 1177 CA LEU A 122 -3.163 9.067 3.823 1.00 23.43 C ATOM 1178 C LEU A 122 -2.922 10.452 3.237 1.00 44.35 C ATOM 1179 O LEU A 122 -3.738 11.358 3.401 1.00 52.40 O ATOM 1180 CB LEU A 122 -2.136 8.804 4.928 1.00 11.41 C ATOM 1181 CG LEU A 122 -2.263 7.461 5.644 1.00 22.13 C ATOM 1182 CD1 LEU A 122 -1.233 7.364 6.755 1.00 63.00 C ATOM 1183 CD2 LEU A 122 -3.668 7.276 6.197 1.00 2.34 C ATOM 0 H LEU A 122 -2.398 7.307 2.981 1.00 75.53 H new ATOM 0 HA LEU A 122 -4.168 9.030 4.244 1.00 23.43 H new ATOM 0 HB2 LEU A 122 -1.138 8.871 4.495 1.00 11.41 H new ATOM 0 HB3 LEU A 122 -2.216 9.599 5.669 1.00 11.41 H new ATOM 0 HG LEU A 122 -2.077 6.664 4.924 1.00 22.13 H new ATOM 0 HD11 LEU A 122 -1.332 6.403 7.260 1.00 63.00 H new ATOM 0 HD12 LEU A 122 -0.232 7.451 6.332 1.00 63.00 H new ATOM 0 HD13 LEU A 122 -1.395 8.169 7.472 1.00 63.00 H new ATOM 0 HD21 LEU A 122 -3.736 6.313 6.703 1.00 2.34 H new ATOM 0 HD22 LEU A 122 -3.888 8.074 6.906 1.00 2.34 H new ATOM 0 HD23 LEU A 122 -4.388 7.308 5.379 1.00 2.34 H new ATOM 1195 N ARG A 123 -1.815 10.602 2.520 1.00 31.55 N ATOM 1196 CA ARG A 123 -1.418 11.904 1.988 1.00 42.55 C ATOM 1197 C ARG A 123 -2.343 12.365 0.864 1.00 34.35 C ATOM 1198 O ARG A 123 -2.223 13.487 0.371 1.00 21.11 O ATOM 1199 CB ARG A 123 0.033 11.868 1.497 1.00 24.21 C ATOM 1200 CG ARG A 123 0.276 10.894 0.360 1.00 33.43 C ATOM 1201 CD ARG A 123 1.731 10.898 -0.081 1.00 33.12 C ATOM 1202 NE ARG A 123 2.036 9.771 -0.956 1.00 4.44 N ATOM 1203 CZ ARG A 123 2.626 9.884 -2.144 1.00 21.45 C ATOM 1204 NH1 ARG A 123 2.952 11.081 -2.617 1.00 1.34 N ATOM 1205 NH2 ARG A 123 2.884 8.794 -2.856 1.00 65.44 N ATOM 0 H ARG A 123 -1.176 9.841 2.293 1.00 31.55 H new ATOM 0 HA ARG A 123 -1.500 12.624 2.802 1.00 42.55 H new ATOM 0 HB2 ARG A 123 0.321 12.868 1.173 1.00 24.21 H new ATOM 0 HB3 ARG A 123 0.682 11.605 2.332 1.00 24.21 H new ATOM 0 HG2 ARG A 123 -0.006 9.889 0.675 1.00 33.43 H new ATOM 0 HG3 ARG A 123 -0.361 11.154 -0.485 1.00 33.43 H new ATOM 0 HD2 ARG A 123 1.951 11.831 -0.600 1.00 33.12 H new ATOM 0 HD3 ARG A 123 2.377 10.862 0.796 1.00 33.12 H new ATOM 0 HE ARG A 123 1.781 8.836 -0.637 1.00 4.44 H new ATOM 0 HH11 ARG A 123 2.751 11.918 -2.070 1.00 1.34 H new ATOM 0 HH12 ARG A 123 3.404 11.164 -3.528 1.00 1.34 H new ATOM 0 HH21 ARG A 123 2.630 7.875 -2.492 1.00 65.44 H new ATOM 0 HH22 ARG A 123 3.336 8.875 -3.767 1.00 65.44 H new ATOM 1219 N SER A 124 -3.258 11.502 0.452 1.00 1.33 N ATOM 1220 CA SER A 124 -4.242 11.881 -0.540 1.00 74.12 C ATOM 1221 C SER A 124 -5.515 12.351 0.154 1.00 21.21 C ATOM 1222 O SER A 124 -6.323 13.075 -0.427 1.00 54.44 O ATOM 1223 CB SER A 124 -4.543 10.712 -1.474 1.00 54.31 C ATOM 1224 OG SER A 124 -4.895 11.170 -2.771 1.00 61.14 O ATOM 0 H SER A 124 -3.337 10.542 0.788 1.00 1.33 H new ATOM 0 HA SER A 124 -3.841 12.698 -1.140 1.00 74.12 H new ATOM 0 HB2 SER A 124 -3.671 10.061 -1.539 1.00 54.31 H new ATOM 0 HB3 SER A 124 -5.357 10.115 -1.063 1.00 54.31 H new ATOM 0 HG SER A 124 -5.485 11.949 -2.694 1.00 61.14 H new ATOM 1230 N PHE A 125 -5.686 11.941 1.406 1.00 51.44 N ATOM 1231 CA PHE A 125 -6.839 12.365 2.186 1.00 61.10 C ATOM 1232 C PHE A 125 -6.567 13.706 2.851 1.00 33.41 C ATOM 1233 O PHE A 125 -7.418 14.596 2.837 1.00 3.31 O ATOM 1234 CB PHE A 125 -7.200 11.326 3.245 1.00 24.34 C ATOM 1235 CG PHE A 125 -7.702 10.029 2.681 1.00 4.04 C ATOM 1236 CD1 PHE A 125 -8.714 10.010 1.732 1.00 21.24 C ATOM 1237 CD2 PHE A 125 -7.174 8.828 3.117 1.00 33.24 C ATOM 1238 CE1 PHE A 125 -9.190 8.808 1.235 1.00 44.03 C ATOM 1239 CE2 PHE A 125 -7.641 7.631 2.620 1.00 14.02 C ATOM 1240 CZ PHE A 125 -8.649 7.621 1.679 1.00 23.42 C ATOM 0 H PHE A 125 -5.044 11.320 1.899 1.00 51.44 H new ATOM 0 HA PHE A 125 -7.682 12.469 1.503 1.00 61.10 H new ATOM 0 HB2 PHE A 125 -6.322 11.128 3.859 1.00 24.34 H new ATOM 0 HB3 PHE A 125 -7.962 11.743 3.904 1.00 24.34 H new ATOM 0 HD1 PHE A 125 -9.134 10.940 1.378 1.00 21.24 H new ATOM 0 HD2 PHE A 125 -6.386 8.828 3.856 1.00 33.24 H new ATOM 0 HE1 PHE A 125 -9.983 8.801 0.502 1.00 44.03 H new ATOM 0 HE2 PHE A 125 -7.218 6.700 2.967 1.00 14.02 H new ATOM 0 HZ PHE A 125 -9.015 6.682 1.290 1.00 23.42 H new ATOM 1250 N ILE A 126 -5.386 13.852 3.430 1.00 72.35 N ATOM 1251 CA ILE A 126 -4.995 15.114 4.035 1.00 23.03 C ATOM 1252 C ILE A 126 -3.637 15.556 3.506 1.00 30.42 C ATOM 1253 O ILE A 126 -2.772 14.732 3.204 1.00 64.10 O ATOM 1254 CB ILE A 126 -4.953 15.077 5.588 1.00 52.41 C ATOM 1255 CG1 ILE A 126 -3.860 14.127 6.113 1.00 1.04 C ATOM 1256 CG2 ILE A 126 -6.318 14.694 6.149 1.00 41.55 C ATOM 1257 CD1 ILE A 126 -4.230 12.658 6.081 1.00 34.30 C ATOM 0 H ILE A 126 -4.684 13.115 3.494 1.00 72.35 H new ATOM 0 HA ILE A 126 -5.768 15.830 3.755 1.00 23.03 H new ATOM 0 HB ILE A 126 -4.700 16.080 5.933 1.00 52.41 H new ATOM 0 HG12 ILE A 126 -2.956 14.273 5.522 1.00 1.04 H new ATOM 0 HG13 ILE A 126 -3.618 14.405 7.139 1.00 1.04 H new ATOM 0 HG21 ILE A 126 -6.271 14.673 7.238 1.00 41.55 H new ATOM 0 HG22 ILE A 126 -7.060 15.427 5.832 1.00 41.55 H new ATOM 0 HG23 ILE A 126 -6.600 13.708 5.779 1.00 41.55 H new ATOM 0 HD11 ILE A 126 -3.401 12.066 6.469 1.00 34.30 H new ATOM 0 HD12 ILE A 126 -5.114 12.492 6.697 1.00 34.30 H new ATOM 0 HD13 ILE A 126 -4.441 12.358 5.055 1.00 34.30 H new