USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=14 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 177:sc= 0.225 USER MOD Set 1.2: A 124 SER OG : rot 140:sc= 0.207 USER MOD Set 2.1: A 93 THR OG1 : rot 180:sc= 0.648 USER MOD Set 2.2: A 106 GLN : amide:sc= 0.207 X(o=0.86,f=0.98) USER MOD Single : A 64 ASN :FLIP amide:sc= -1.67! C(o=-4.3!,f=-1.7!) USER MOD Single : A 65 THR OG1 : rot 165:sc= -0.306 USER MOD Single : A 68 MET CE :methyl -154:sc= -0.214 (180deg=-1.02) USER MOD Single : A 70 ASN : amide:sc= 0.208 K(o=0.21,f=-0.88) USER MOD Single : A 74 HIS : no HD1:sc= -0.225 X(o=-0.22,f=-0.028) USER MOD Single : A 78 TYR OH : rot -164:sc= -2.24 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= -0.0632 USER MOD Single : A 83 GLN :FLIP amide:sc= -2.88 F(o=-3.5!,f=-2.9) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.466 K(o=-0.47,f=-1.3) USER MOD Single : A 95 SER OG : rot 170:sc= 0.0435 USER MOD Single : A 101 GLN : amide:sc= -0.362 X(o=-0.36,f=-0.094) USER MOD Single : A 102 LYS NZ :NH3+ -172:sc= 0.715 (180deg=0.595) USER MOD Single : A 109 SER OG : rot -6:sc= 0.945 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 150:sc= 0.325 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.441 1.957 11.529 1.00 42.32 N ATOM 280 CA ASN A 64 2.236 1.810 10.100 1.00 55.02 C ATOM 281 C ASN A 64 1.029 2.593 9.610 1.00 22.54 C ATOM 282 O ASN A 64 0.041 2.792 10.326 1.00 12.40 O ATOM 283 CB ASN A 64 2.095 0.331 9.735 1.00 31.00 C ATOM 284 CG ASN A 64 0.931 -0.359 10.430 1.00 13.55 C ATOM 285 OD1 ASN A 64 0.450 -1.428 9.828 1.00 22.23 O flip ATOM 286 ND2 ASN A 64 0.485 0.043 11.505 1.00 13.44 N flip ATOM 0 HA ASN A 64 3.113 2.222 9.601 1.00 55.02 H new ATOM 0 HB2 ASN A 64 1.968 0.242 8.656 1.00 31.00 H new ATOM 0 HB3 ASN A 64 3.019 -0.188 9.991 1.00 31.00 H new ATOM 0 HD21 ASN A 64 0.882 0.874 11.943 1.00 13.44 H new ATOM 0 HD22 ASN A 64 -0.281 -0.456 11.958 1.00 13.44 H new ATOM 293 N THR A 65 1.120 3.016 8.365 1.00 31.12 N ATOM 294 CA THR A 65 0.110 3.838 7.739 1.00 33.21 C ATOM 295 C THR A 65 -1.173 3.056 7.464 1.00 21.01 C ATOM 296 O THR A 65 -2.250 3.642 7.362 1.00 31.43 O ATOM 297 CB THR A 65 0.666 4.379 6.421 1.00 15.40 C ATOM 298 OG1 THR A 65 1.198 3.285 5.672 1.00 54.41 O ATOM 299 CG2 THR A 65 1.766 5.396 6.675 1.00 75.13 C ATOM 0 H THR A 65 1.907 2.795 7.755 1.00 31.12 H new ATOM 0 HA THR A 65 -0.139 4.652 8.420 1.00 33.21 H new ATOM 0 HB THR A 65 -0.135 4.871 5.869 1.00 15.40 H new ATOM 0 HG1 THR A 65 1.329 3.560 4.740 1.00 54.41 H new ATOM 0 HG21 THR A 65 2.146 5.767 5.723 1.00 75.13 H new ATOM 0 HG22 THR A 65 1.366 6.228 7.254 1.00 75.13 H new ATOM 0 HG23 THR A 65 2.577 4.924 7.230 1.00 75.13 H new ATOM 307 N VAL A 66 -1.059 1.734 7.345 1.00 31.43 N ATOM 308 CA VAL A 66 -2.221 0.905 7.032 1.00 45.11 C ATOM 309 C VAL A 66 -3.199 0.907 8.205 1.00 43.14 C ATOM 310 O VAL A 66 -4.411 0.814 8.018 1.00 24.14 O ATOM 311 CB VAL A 66 -1.838 -0.552 6.639 1.00 13.35 C ATOM 312 CG1 VAL A 66 -0.509 -0.589 5.900 1.00 5.14 C ATOM 313 CG2 VAL A 66 -1.818 -1.491 7.836 1.00 75.42 C ATOM 0 H VAL A 66 -0.186 1.220 7.459 1.00 31.43 H new ATOM 0 HA VAL A 66 -2.701 1.345 6.158 1.00 45.11 H new ATOM 0 HB VAL A 66 -2.617 -0.910 5.966 1.00 13.35 H new ATOM 0 HG11 VAL A 66 -0.267 -1.619 5.638 1.00 5.14 H new ATOM 0 HG12 VAL A 66 -0.581 0.009 4.992 1.00 5.14 H new ATOM 0 HG13 VAL A 66 0.275 -0.184 6.540 1.00 5.14 H new ATOM 0 HG21 VAL A 66 -1.545 -2.494 7.507 1.00 75.42 H new ATOM 0 HG22 VAL A 66 -1.088 -1.137 8.564 1.00 75.42 H new ATOM 0 HG23 VAL A 66 -2.806 -1.516 8.295 1.00 75.42 H new ATOM 323 N ALA A 67 -2.667 1.046 9.416 1.00 43.41 N ATOM 324 CA ALA A 67 -3.504 1.168 10.596 1.00 4.34 C ATOM 325 C ALA A 67 -4.174 2.531 10.591 1.00 43.12 C ATOM 326 O ALA A 67 -5.367 2.655 10.864 1.00 52.24 O ATOM 327 CB ALA A 67 -2.685 0.970 11.863 1.00 60.32 C ATOM 0 H ALA A 67 -1.664 1.076 9.601 1.00 43.41 H new ATOM 0 HA ALA A 67 -4.269 0.392 10.577 1.00 4.34 H new ATOM 0 HB1 ALA A 67 -3.333 1.066 12.734 1.00 60.32 H new ATOM 0 HB2 ALA A 67 -2.234 -0.022 11.854 1.00 60.32 H new ATOM 0 HB3 ALA A 67 -1.900 1.725 11.910 1.00 60.32 H new ATOM 333 N MET A 68 -3.389 3.546 10.242 1.00 35.45 N ATOM 334 CA MET A 68 -3.893 4.909 10.099 1.00 63.05 C ATOM 335 C MET A 68 -5.072 4.942 9.128 1.00 61.24 C ATOM 336 O MET A 68 -6.072 5.624 9.364 1.00 43.03 O ATOM 337 CB MET A 68 -2.786 5.826 9.573 1.00 2.31 C ATOM 338 CG MET A 68 -1.517 5.817 10.409 1.00 24.23 C ATOM 339 SD MET A 68 -1.691 6.708 11.963 1.00 41.03 S ATOM 340 CE MET A 68 -1.968 8.365 11.349 1.00 44.11 C ATOM 0 H MET A 68 -2.392 3.449 10.051 1.00 35.45 H new ATOM 0 HA MET A 68 -4.223 5.256 11.078 1.00 63.05 H new ATOM 0 HB2 MET A 68 -2.538 5.529 8.554 1.00 2.31 H new ATOM 0 HB3 MET A 68 -3.168 6.846 9.524 1.00 2.31 H new ATOM 0 HG2 MET A 68 -1.234 4.785 10.618 1.00 24.23 H new ATOM 0 HG3 MET A 68 -0.705 6.260 9.832 1.00 24.23 H new ATOM 0 HE1 MET A 68 -1.645 9.089 12.097 1.00 44.11 H new ATOM 0 HE2 MET A 68 -1.398 8.513 10.432 1.00 44.11 H new ATOM 0 HE3 MET A 68 -3.029 8.504 11.143 1.00 44.11 H new ATOM 350 N LEU A 69 -4.945 4.191 8.040 1.00 21.04 N ATOM 351 CA LEU A 69 -5.973 4.134 7.009 1.00 52.42 C ATOM 352 C LEU A 69 -7.271 3.536 7.538 1.00 2.21 C ATOM 353 O LEU A 69 -8.354 3.977 7.160 1.00 62.52 O ATOM 354 CB LEU A 69 -5.487 3.319 5.814 1.00 42.32 C ATOM 355 CG LEU A 69 -5.377 4.090 4.501 1.00 52.42 C ATOM 356 CD1 LEU A 69 -4.996 3.153 3.369 1.00 13.43 C ATOM 357 CD2 LEU A 69 -6.683 4.806 4.186 1.00 12.23 C ATOM 0 H LEU A 69 -4.131 3.607 7.849 1.00 21.04 H new ATOM 0 HA LEU A 69 -6.172 5.159 6.695 1.00 52.42 H new ATOM 0 HB2 LEU A 69 -4.509 2.901 6.054 1.00 42.32 H new ATOM 0 HB3 LEU A 69 -6.166 2.479 5.667 1.00 42.32 H new ATOM 0 HG LEU A 69 -4.595 4.841 4.608 1.00 52.42 H new ATOM 0 HD11 LEU A 69 -4.921 3.717 2.439 1.00 13.43 H new ATOM 0 HD12 LEU A 69 -4.035 2.688 3.589 1.00 13.43 H new ATOM 0 HD13 LEU A 69 -5.758 2.380 3.264 1.00 13.43 H new ATOM 0 HD21 LEU A 69 -6.583 5.349 3.246 1.00 12.23 H new ATOM 0 HD22 LEU A 69 -7.487 4.075 4.099 1.00 12.23 H new ATOM 0 HD23 LEU A 69 -6.916 5.507 4.987 1.00 12.23 H new ATOM 369 N ASN A 70 -7.164 2.558 8.431 1.00 4.20 N ATOM 370 CA ASN A 70 -8.349 1.885 8.968 1.00 22.20 C ATOM 371 C ASN A 70 -9.140 2.840 9.840 1.00 11.40 C ATOM 372 O ASN A 70 -10.347 2.686 10.031 1.00 22.12 O ATOM 373 CB ASN A 70 -7.966 0.640 9.778 1.00 71.31 C ATOM 374 CG ASN A 70 -7.773 -0.595 8.918 1.00 24.34 C ATOM 375 OD1 ASN A 70 -8.722 -1.339 8.658 1.00 45.35 O ATOM 376 ND2 ASN A 70 -6.547 -0.833 8.481 1.00 11.04 N ATOM 0 H ASN A 70 -6.277 2.213 8.798 1.00 4.20 H new ATOM 0 HA ASN A 70 -8.963 1.567 8.125 1.00 22.20 H new ATOM 0 HB2 ASN A 70 -7.046 0.840 10.327 1.00 71.31 H new ATOM 0 HB3 ASN A 70 -8.742 0.442 10.518 1.00 71.31 H new ATOM 0 HD21 ASN A 70 -6.361 -1.656 7.908 1.00 11.04 H new ATOM 0 HD22 ASN A 70 -5.788 -0.194 8.717 1.00 11.04 H new ATOM 383 N GLU A 71 -8.441 3.831 10.370 1.00 61.24 N ATOM 384 CA GLU A 71 -9.051 4.850 11.200 1.00 20.41 C ATOM 385 C GLU A 71 -9.745 5.895 10.339 1.00 13.13 C ATOM 386 O GLU A 71 -10.694 6.547 10.774 1.00 34.44 O ATOM 387 CB GLU A 71 -7.975 5.503 12.062 1.00 2.52 C ATOM 388 CG GLU A 71 -7.151 4.490 12.830 1.00 33.32 C ATOM 389 CD GLU A 71 -7.972 3.751 13.860 1.00 2.11 C ATOM 390 OE1 GLU A 71 -8.335 4.363 14.887 1.00 63.04 O ATOM 391 OE2 GLU A 71 -8.278 2.562 13.642 1.00 52.53 O ATOM 0 H GLU A 71 -7.437 3.949 10.236 1.00 61.24 H new ATOM 0 HA GLU A 71 -9.801 4.389 11.842 1.00 20.41 H new ATOM 0 HB2 GLU A 71 -7.316 6.096 11.427 1.00 2.52 H new ATOM 0 HB3 GLU A 71 -8.445 6.191 12.764 1.00 2.52 H new ATOM 0 HG2 GLU A 71 -6.716 3.774 12.133 1.00 33.32 H new ATOM 0 HG3 GLU A 71 -6.322 4.997 13.324 1.00 33.32 H new ATOM 398 N LEU A 72 -9.265 6.045 9.115 1.00 61.44 N ATOM 399 CA LEU A 72 -9.825 7.014 8.189 1.00 64.14 C ATOM 400 C LEU A 72 -10.973 6.414 7.386 1.00 34.00 C ATOM 401 O LEU A 72 -12.107 6.889 7.460 1.00 74.30 O ATOM 402 CB LEU A 72 -8.749 7.530 7.227 1.00 51.10 C ATOM 403 CG LEU A 72 -7.634 8.355 7.866 1.00 42.31 C ATOM 404 CD1 LEU A 72 -6.618 8.770 6.816 1.00 4.15 C ATOM 405 CD2 LEU A 72 -8.210 9.575 8.562 1.00 35.11 C ATOM 0 H LEU A 72 -8.485 5.505 8.739 1.00 61.44 H new ATOM 0 HA LEU A 72 -10.208 7.844 8.782 1.00 64.14 H new ATOM 0 HB2 LEU A 72 -8.300 6.676 6.720 1.00 51.10 H new ATOM 0 HB3 LEU A 72 -9.232 8.137 6.461 1.00 51.10 H new ATOM 0 HG LEU A 72 -7.129 7.741 8.612 1.00 42.31 H new ATOM 0 HD11 LEU A 72 -5.829 9.357 7.285 1.00 4.15 H new ATOM 0 HD12 LEU A 72 -6.185 7.881 6.358 1.00 4.15 H new ATOM 0 HD13 LEU A 72 -7.110 9.370 6.050 1.00 4.15 H new ATOM 0 HD21 LEU A 72 -7.402 10.152 9.012 1.00 35.11 H new ATOM 0 HD22 LEU A 72 -8.737 10.194 7.835 1.00 35.11 H new ATOM 0 HD23 LEU A 72 -8.905 9.256 9.339 1.00 35.11 H new ATOM 417 N ARG A 73 -10.680 5.366 6.633 1.00 1.03 N ATOM 418 CA ARG A 73 -11.638 4.814 5.705 1.00 41.20 C ATOM 419 C ARG A 73 -11.494 3.297 5.631 1.00 22.25 C ATOM 420 O ARG A 73 -10.414 2.789 5.336 1.00 30.20 O ATOM 421 CB ARG A 73 -11.390 5.423 4.328 1.00 50.52 C ATOM 422 CG ARG A 73 -12.584 5.364 3.407 1.00 42.10 C ATOM 423 CD ARG A 73 -13.717 6.234 3.921 1.00 54.54 C ATOM 424 NE ARG A 73 -14.673 6.560 2.871 1.00 61.03 N ATOM 425 CZ ARG A 73 -15.229 7.761 2.720 1.00 32.42 C ATOM 426 NH1 ARG A 73 -14.973 8.737 3.584 1.00 10.54 N ATOM 427 NH2 ARG A 73 -16.045 7.977 1.703 1.00 51.42 N ATOM 0 H ARG A 73 -9.782 4.883 6.651 1.00 1.03 H new ATOM 0 HA ARG A 73 -12.648 5.047 6.043 1.00 41.20 H new ATOM 0 HB2 ARG A 73 -11.090 6.464 4.451 1.00 50.52 H new ATOM 0 HB3 ARG A 73 -10.555 4.904 3.857 1.00 50.52 H new ATOM 0 HG2 ARG A 73 -12.294 5.693 2.409 1.00 42.10 H new ATOM 0 HG3 ARG A 73 -12.926 4.333 3.316 1.00 42.10 H new ATOM 0 HD2 ARG A 73 -14.231 5.718 4.732 1.00 54.54 H new ATOM 0 HD3 ARG A 73 -13.307 7.154 4.337 1.00 54.54 H new ATOM 0 HE ARG A 73 -14.932 5.825 2.213 1.00 61.03 H new ATOM 0 HH11 ARG A 73 -14.346 8.570 4.371 1.00 10.54 H new ATOM 0 HH12 ARG A 73 -15.403 9.653 3.460 1.00 10.54 H new ATOM 0 HH21 ARG A 73 -16.245 7.227 1.041 1.00 51.42 H new ATOM 0 HH22 ARG A 73 -16.475 8.894 1.580 1.00 51.42 H new ATOM 441 N HIS A 74 -12.575 2.580 5.907 1.00 73.23 N ATOM 442 CA HIS A 74 -12.565 1.126 5.792 1.00 34.13 C ATOM 443 C HIS A 74 -12.855 0.713 4.352 1.00 2.31 C ATOM 444 O HIS A 74 -13.185 1.554 3.514 1.00 22.14 O ATOM 445 CB HIS A 74 -13.565 0.477 6.762 1.00 75.42 C ATOM 446 CG HIS A 74 -14.990 0.902 6.571 1.00 4.20 C ATOM 447 ND1 HIS A 74 -15.678 1.690 7.464 1.00 2.32 N ATOM 448 CD2 HIS A 74 -15.865 0.614 5.574 1.00 21.52 C ATOM 449 CE1 HIS A 74 -16.919 1.855 6.995 1.00 50.40 C ATOM 450 NE2 HIS A 74 -17.085 1.221 5.850 1.00 21.24 N ATOM 0 H HIS A 74 -13.464 2.977 6.210 1.00 73.23 H new ATOM 0 HA HIS A 74 -11.572 0.770 6.066 1.00 34.13 H new ATOM 0 HB2 HIS A 74 -13.505 -0.606 6.653 1.00 75.42 H new ATOM 0 HB3 HIS A 74 -13.264 0.711 7.783 1.00 75.42 H new ATOM 0 HD2 HIS A 74 -15.648 0.010 4.705 1.00 21.52 H new ATOM 0 HE1 HIS A 74 -17.686 2.432 7.489 1.00 50.40 H new ATOM 0 HE2 HIS A 74 -17.933 1.184 5.284 1.00 21.24 H new ATOM 458 N GLY A 75 -12.742 -0.574 4.066 1.00 12.21 N ATOM 459 CA GLY A 75 -12.880 -1.032 2.703 1.00 3.34 C ATOM 460 C GLY A 75 -11.591 -0.846 1.942 1.00 23.20 C ATOM 461 O GLY A 75 -11.596 -0.619 0.738 1.00 42.13 O ATOM 0 H GLY A 75 -12.558 -1.307 4.751 1.00 12.21 H new ATOM 0 HA2 GLY A 75 -13.163 -2.084 2.695 1.00 3.34 H new ATOM 0 HA3 GLY A 75 -13.681 -0.482 2.209 1.00 3.34 H new ATOM 465 N LEU A 76 -10.485 -0.922 2.671 1.00 42.32 N ATOM 466 CA LEU A 76 -9.162 -0.740 2.101 1.00 31.22 C ATOM 467 C LEU A 76 -8.526 -2.094 1.804 1.00 73.30 C ATOM 468 O LEU A 76 -7.889 -2.708 2.663 1.00 13.42 O ATOM 469 CB LEU A 76 -8.263 0.093 3.042 1.00 12.13 C ATOM 470 CG LEU A 76 -8.030 -0.471 4.455 1.00 72.23 C ATOM 471 CD1 LEU A 76 -6.888 0.261 5.130 1.00 64.35 C ATOM 472 CD2 LEU A 76 -9.279 -0.364 5.318 1.00 72.15 C ATOM 0 H LEU A 76 -10.483 -1.112 3.673 1.00 42.32 H new ATOM 0 HA LEU A 76 -9.264 -0.190 1.165 1.00 31.22 H new ATOM 0 HB2 LEU A 76 -7.293 0.219 2.562 1.00 12.13 H new ATOM 0 HB3 LEU A 76 -8.701 1.086 3.140 1.00 12.13 H new ATOM 0 HG LEU A 76 -7.780 -1.526 4.347 1.00 72.23 H new ATOM 0 HD11 LEU A 76 -6.734 -0.148 6.129 1.00 64.35 H new ATOM 0 HD12 LEU A 76 -5.978 0.137 4.542 1.00 64.35 H new ATOM 0 HD13 LEU A 76 -7.129 1.321 5.205 1.00 64.35 H new ATOM 0 HD21 LEU A 76 -9.074 -0.773 6.307 1.00 72.15 H new ATOM 0 HD22 LEU A 76 -9.569 0.683 5.411 1.00 72.15 H new ATOM 0 HD23 LEU A 76 -10.090 -0.925 4.855 1.00 72.15 H new ATOM 484 N ILE A 77 -8.720 -2.573 0.589 1.00 24.21 N ATOM 485 CA ILE A 77 -8.210 -3.879 0.208 1.00 55.23 C ATOM 486 C ILE A 77 -6.797 -3.764 -0.351 1.00 74.54 C ATOM 487 O ILE A 77 -6.584 -3.149 -1.396 1.00 3.40 O ATOM 488 CB ILE A 77 -9.110 -4.579 -0.837 1.00 32.42 C ATOM 489 CG1 ILE A 77 -10.571 -4.622 -0.373 1.00 41.21 C ATOM 490 CG2 ILE A 77 -8.606 -5.989 -1.111 1.00 70.21 C ATOM 491 CD1 ILE A 77 -11.385 -3.420 -0.803 1.00 31.42 C ATOM 0 H ILE A 77 -9.224 -2.081 -0.148 1.00 24.21 H new ATOM 0 HA ILE A 77 -8.203 -4.485 1.114 1.00 55.23 H new ATOM 0 HB ILE A 77 -9.064 -3.999 -1.759 1.00 32.42 H new ATOM 0 HG12 ILE A 77 -11.040 -5.525 -0.764 1.00 41.21 H new ATOM 0 HG13 ILE A 77 -10.595 -4.695 0.714 1.00 41.21 H new ATOM 0 HG21 ILE A 77 -9.250 -6.469 -1.848 1.00 70.21 H new ATOM 0 HG22 ILE A 77 -7.587 -5.943 -1.494 1.00 70.21 H new ATOM 0 HG23 ILE A 77 -8.620 -6.567 -0.187 1.00 70.21 H new ATOM 0 HD11 ILE A 77 -12.407 -3.523 -0.438 1.00 31.42 H new ATOM 0 HD12 ILE A 77 -10.942 -2.514 -0.390 1.00 31.42 H new ATOM 0 HD13 ILE A 77 -11.393 -3.357 -1.891 1.00 31.42 H new ATOM 503 N TYR A 78 -5.839 -4.341 0.364 1.00 40.31 N ATOM 504 CA TYR A 78 -4.459 -4.392 -0.098 1.00 23.05 C ATOM 505 C TYR A 78 -4.222 -5.671 -0.880 1.00 21.33 C ATOM 506 O TYR A 78 -4.446 -6.769 -0.367 1.00 65.25 O ATOM 507 CB TYR A 78 -3.485 -4.347 1.077 1.00 23.40 C ATOM 508 CG TYR A 78 -3.566 -3.097 1.917 1.00 65.10 C ATOM 509 CD1 TYR A 78 -2.778 -1.990 1.627 1.00 71.22 C ATOM 510 CD2 TYR A 78 -4.406 -3.034 3.017 1.00 14.01 C ATOM 511 CE1 TYR A 78 -2.829 -0.857 2.412 1.00 1.42 C ATOM 512 CE2 TYR A 78 -4.467 -1.905 3.800 1.00 51.10 C ATOM 513 CZ TYR A 78 -3.675 -0.820 3.497 1.00 53.30 C ATOM 514 OH TYR A 78 -3.729 0.302 4.284 1.00 41.14 O ATOM 0 H TYR A 78 -5.995 -4.782 1.270 1.00 40.31 H new ATOM 0 HA TYR A 78 -4.288 -3.524 -0.735 1.00 23.05 H new ATOM 0 HB2 TYR A 78 -3.669 -5.210 1.717 1.00 23.40 H new ATOM 0 HB3 TYR A 78 -2.470 -4.445 0.693 1.00 23.40 H new ATOM 0 HD1 TYR A 78 -2.116 -2.017 0.774 1.00 71.22 H new ATOM 0 HD2 TYR A 78 -5.023 -3.885 3.264 1.00 14.01 H new ATOM 0 HE1 TYR A 78 -2.209 -0.004 2.177 1.00 1.42 H new ATOM 0 HE2 TYR A 78 -5.133 -1.869 4.649 1.00 51.10 H new ATOM 0 HH TYR A 78 -4.165 0.085 5.134 1.00 41.14 H new ATOM 524 N LYS A 79 -3.771 -5.532 -2.110 1.00 71.44 N ATOM 525 CA LYS A 79 -3.496 -6.686 -2.945 1.00 4.12 C ATOM 526 C LYS A 79 -2.141 -6.539 -3.627 1.00 42.30 C ATOM 527 O LYS A 79 -1.767 -5.450 -4.062 1.00 4.32 O ATOM 528 CB LYS A 79 -4.614 -6.863 -3.980 1.00 61.13 C ATOM 529 CG LYS A 79 -4.707 -5.721 -4.977 1.00 15.25 C ATOM 530 CD LYS A 79 -6.042 -5.703 -5.698 1.00 35.12 C ATOM 531 CE LYS A 79 -7.170 -5.294 -4.763 1.00 73.11 C ATOM 532 NZ LYS A 79 -8.446 -5.082 -5.496 1.00 13.12 N ATOM 0 H LYS A 79 -3.587 -4.633 -2.554 1.00 71.44 H new ATOM 0 HA LYS A 79 -3.462 -7.577 -2.318 1.00 4.12 H new ATOM 0 HB2 LYS A 79 -4.452 -7.795 -4.522 1.00 61.13 H new ATOM 0 HB3 LYS A 79 -5.567 -6.959 -3.460 1.00 61.13 H new ATOM 0 HG2 LYS A 79 -4.563 -4.774 -4.458 1.00 15.25 H new ATOM 0 HG3 LYS A 79 -3.902 -5.810 -5.707 1.00 15.25 H new ATOM 0 HD2 LYS A 79 -5.994 -5.011 -6.538 1.00 35.12 H new ATOM 0 HD3 LYS A 79 -6.248 -6.691 -6.110 1.00 35.12 H new ATOM 0 HE2 LYS A 79 -7.310 -6.064 -4.004 1.00 73.11 H new ATOM 0 HE3 LYS A 79 -6.895 -4.378 -4.240 1.00 73.11 H new ATOM 0 HZ1 LYS A 79 -9.190 -4.805 -4.825 1.00 13.12 H new ATOM 0 HZ2 LYS A 79 -8.319 -4.330 -6.203 1.00 13.12 H new ATOM 0 HZ3 LYS A 79 -8.722 -5.963 -5.974 1.00 13.12 H new ATOM 546 N LEU A 80 -1.390 -7.626 -3.684 1.00 33.01 N ATOM 547 CA LEU A 80 -0.118 -7.624 -4.384 1.00 44.24 C ATOM 548 C LEU A 80 -0.369 -7.756 -5.877 1.00 20.21 C ATOM 549 O LEU A 80 -0.712 -8.834 -6.365 1.00 74.44 O ATOM 550 CB LEU A 80 0.777 -8.766 -3.888 1.00 51.32 C ATOM 551 CG LEU A 80 2.196 -8.780 -4.462 1.00 0.02 C ATOM 552 CD1 LEU A 80 2.974 -7.558 -3.997 1.00 65.03 C ATOM 553 CD2 LEU A 80 2.922 -10.059 -4.066 1.00 45.22 C ATOM 0 H LEU A 80 -1.638 -8.518 -3.256 1.00 33.01 H new ATOM 0 HA LEU A 80 0.398 -6.685 -4.185 1.00 44.24 H new ATOM 0 HB2 LEU A 80 0.843 -8.709 -2.801 1.00 51.32 H new ATOM 0 HB3 LEU A 80 0.296 -9.714 -4.129 1.00 51.32 H new ATOM 0 HG LEU A 80 2.125 -8.748 -5.549 1.00 0.02 H new ATOM 0 HD11 LEU A 80 3.980 -7.586 -4.416 1.00 65.03 H new ATOM 0 HD12 LEU A 80 2.466 -6.654 -4.333 1.00 65.03 H new ATOM 0 HD13 LEU A 80 3.034 -7.557 -2.909 1.00 65.03 H new ATOM 0 HD21 LEU A 80 3.929 -10.050 -4.484 1.00 45.22 H new ATOM 0 HD22 LEU A 80 2.980 -10.123 -2.979 1.00 45.22 H new ATOM 0 HD23 LEU A 80 2.377 -10.921 -4.451 1.00 45.22 H new ATOM 565 N GLU A 81 -0.233 -6.655 -6.602 1.00 11.24 N ATOM 566 CA GLU A 81 -0.538 -6.665 -8.024 1.00 5.11 C ATOM 567 C GLU A 81 0.700 -6.969 -8.858 1.00 2.42 C ATOM 568 O GLU A 81 0.598 -7.515 -9.957 1.00 2.40 O ATOM 569 CB GLU A 81 -1.172 -5.343 -8.478 1.00 0.21 C ATOM 570 CG GLU A 81 -0.324 -4.107 -8.215 1.00 71.51 C ATOM 571 CD GLU A 81 -0.767 -2.928 -9.066 1.00 63.24 C ATOM 572 OE1 GLU A 81 -1.710 -2.216 -8.667 1.00 13.21 O ATOM 573 OE2 GLU A 81 -0.188 -2.725 -10.154 1.00 30.42 O ATOM 0 H GLU A 81 0.082 -5.757 -6.236 1.00 11.24 H new ATOM 0 HA GLU A 81 -1.264 -7.462 -8.184 1.00 5.11 H new ATOM 0 HB2 GLU A 81 -1.380 -5.404 -9.546 1.00 0.21 H new ATOM 0 HB3 GLU A 81 -2.131 -5.223 -7.973 1.00 0.21 H new ATOM 0 HG2 GLU A 81 -0.389 -3.839 -7.160 1.00 71.51 H new ATOM 0 HG3 GLU A 81 0.722 -4.333 -8.423 1.00 71.51 H new ATOM 580 N SER A 82 1.867 -6.614 -8.345 1.00 21.40 N ATOM 581 CA SER A 82 3.110 -6.834 -9.068 1.00 31.41 C ATOM 582 C SER A 82 4.276 -7.009 -8.104 1.00 74.31 C ATOM 583 O SER A 82 4.210 -6.580 -6.951 1.00 75.22 O ATOM 584 CB SER A 82 3.380 -5.668 -10.027 1.00 33.44 C ATOM 585 OG SER A 82 2.316 -5.524 -10.957 1.00 71.41 O ATOM 0 H SER A 82 1.980 -6.173 -7.432 1.00 21.40 H new ATOM 0 HA SER A 82 3.010 -7.751 -9.649 1.00 31.41 H new ATOM 0 HB2 SER A 82 3.501 -4.745 -9.460 1.00 33.44 H new ATOM 0 HB3 SER A 82 4.315 -5.839 -10.561 1.00 33.44 H new ATOM 0 HG SER A 82 2.507 -4.774 -11.559 1.00 71.41 H new ATOM 591 N GLN A 83 5.332 -7.646 -8.581 1.00 21.23 N ATOM 592 CA GLN A 83 6.519 -7.876 -7.780 1.00 74.40 C ATOM 593 C GLN A 83 7.735 -7.933 -8.697 1.00 55.34 C ATOM 594 O GLN A 83 7.866 -8.846 -9.510 1.00 21.54 O ATOM 595 CB GLN A 83 6.362 -9.174 -6.972 1.00 30.22 C ATOM 596 CG GLN A 83 7.407 -9.361 -5.885 1.00 13.23 C ATOM 597 CD GLN A 83 8.735 -9.861 -6.413 1.00 72.30 C ATOM 598 OE1 GLN A 83 9.811 -9.417 -5.797 1.00 65.12 O flip ATOM 599 NE2 GLN A 83 8.794 -10.618 -7.381 1.00 12.34 N flip ATOM 0 H GLN A 83 5.389 -8.016 -9.530 1.00 21.23 H new ATOM 0 HA GLN A 83 6.657 -7.060 -7.071 1.00 74.40 H new ATOM 0 HB2 GLN A 83 5.372 -9.187 -6.515 1.00 30.22 H new ATOM 0 HB3 GLN A 83 6.409 -10.022 -7.655 1.00 30.22 H new ATOM 0 HG2 GLN A 83 7.562 -8.412 -5.372 1.00 13.23 H new ATOM 0 HG3 GLN A 83 7.029 -10.066 -5.144 1.00 13.23 H new ATOM 0 HE21 GLN A 83 7.936 -10.939 -7.830 1.00 12.34 H new ATOM 0 HE22 GLN A 83 9.700 -10.924 -7.734 1.00 12.34 H new ATOM 608 N THR A 84 8.608 -6.945 -8.578 1.00 72.21 N ATOM 609 CA THR A 84 9.756 -6.825 -9.464 1.00 13.12 C ATOM 610 C THR A 84 10.982 -6.347 -8.695 1.00 33.50 C ATOM 611 O THR A 84 10.855 -5.659 -7.694 1.00 44.53 O ATOM 612 CB THR A 84 9.466 -5.827 -10.605 1.00 12.20 C ATOM 613 OG1 THR A 84 9.037 -4.569 -10.059 1.00 42.10 O ATOM 614 CG2 THR A 84 8.400 -6.355 -11.552 1.00 24.30 C ATOM 0 H THR A 84 8.543 -6.211 -7.873 1.00 72.21 H new ATOM 0 HA THR A 84 9.950 -7.812 -9.885 1.00 13.12 H new ATOM 0 HB THR A 84 10.389 -5.692 -11.169 1.00 12.20 H new ATOM 0 HG1 THR A 84 8.856 -3.940 -10.789 1.00 42.10 H new ATOM 0 HG21 THR A 84 8.222 -5.626 -12.342 1.00 24.30 H new ATOM 0 HG22 THR A 84 8.737 -7.293 -11.993 1.00 24.30 H new ATOM 0 HG23 THR A 84 7.475 -6.525 -11.000 1.00 24.30 H new ATOM 622 N GLY A 85 12.168 -6.719 -9.147 1.00 53.15 N ATOM 623 CA GLY A 85 13.374 -6.183 -8.549 1.00 35.32 C ATOM 624 C GLY A 85 14.457 -7.223 -8.373 1.00 15.10 C ATOM 625 O GLY A 85 14.328 -8.345 -8.864 1.00 75.33 O ATOM 0 H GLY A 85 12.319 -7.377 -9.911 1.00 53.15 H new ATOM 0 HA2 GLY A 85 13.753 -5.373 -9.172 1.00 35.32 H new ATOM 0 HA3 GLY A 85 13.131 -5.751 -7.578 1.00 35.32 H new ATOM 629 N PRO A 86 15.540 -6.869 -7.666 1.00 23.21 N ATOM 630 CA PRO A 86 16.655 -7.781 -7.400 1.00 1.10 C ATOM 631 C PRO A 86 16.298 -8.834 -6.359 1.00 52.43 C ATOM 632 O PRO A 86 15.270 -8.737 -5.695 1.00 14.43 O ATOM 633 CB PRO A 86 17.742 -6.847 -6.870 1.00 71.15 C ATOM 634 CG PRO A 86 16.989 -5.740 -6.221 1.00 35.12 C ATOM 635 CD PRO A 86 15.760 -5.539 -7.063 1.00 53.45 C ATOM 0 HA PRO A 86 16.951 -8.346 -8.284 1.00 1.10 H new ATOM 0 HB2 PRO A 86 18.393 -7.356 -6.159 1.00 71.15 H new ATOM 0 HB3 PRO A 86 18.377 -6.478 -7.675 1.00 71.15 H new ATOM 0 HG2 PRO A 86 16.724 -5.995 -5.195 1.00 35.12 H new ATOM 0 HG3 PRO A 86 17.588 -4.830 -6.179 1.00 35.12 H new ATOM 0 HD2 PRO A 86 14.907 -5.224 -6.461 1.00 53.45 H new ATOM 0 HD3 PRO A 86 15.914 -4.773 -7.823 1.00 53.45 H new ATOM 643 N VAL A 87 17.153 -9.833 -6.209 1.00 44.14 N ATOM 644 CA VAL A 87 16.903 -10.902 -5.258 1.00 21.52 C ATOM 645 C VAL A 87 17.305 -10.477 -3.844 1.00 70.12 C ATOM 646 O VAL A 87 16.765 -10.982 -2.861 1.00 40.41 O ATOM 647 CB VAL A 87 17.638 -12.211 -5.652 1.00 71.53 C ATOM 648 CG1 VAL A 87 19.149 -12.066 -5.530 1.00 45.20 C ATOM 649 CG2 VAL A 87 17.141 -13.378 -4.813 1.00 10.04 C ATOM 0 H VAL A 87 18.024 -9.925 -6.732 1.00 44.14 H new ATOM 0 HA VAL A 87 15.832 -11.103 -5.276 1.00 21.52 H new ATOM 0 HB VAL A 87 17.411 -12.413 -6.699 1.00 71.53 H new ATOM 0 HG11 VAL A 87 19.629 -13.003 -5.814 1.00 45.20 H new ATOM 0 HG12 VAL A 87 19.492 -11.268 -6.189 1.00 45.20 H new ATOM 0 HG13 VAL A 87 19.409 -11.823 -4.500 1.00 45.20 H new ATOM 0 HG21 VAL A 87 17.668 -14.286 -5.104 1.00 10.04 H new ATOM 0 HG22 VAL A 87 17.326 -13.173 -3.759 1.00 10.04 H new ATOM 0 HG23 VAL A 87 16.071 -13.512 -4.974 1.00 10.04 H new ATOM 659 N HIS A 88 18.235 -9.528 -3.741 1.00 65.40 N ATOM 660 CA HIS A 88 18.694 -9.064 -2.433 1.00 40.01 C ATOM 661 C HIS A 88 17.665 -8.131 -1.798 1.00 14.01 C ATOM 662 O HIS A 88 17.468 -8.143 -0.580 1.00 23.14 O ATOM 663 CB HIS A 88 20.069 -8.376 -2.531 1.00 74.35 C ATOM 664 CG HIS A 88 20.069 -7.030 -3.199 1.00 23.23 C ATOM 665 ND1 HIS A 88 20.241 -6.838 -4.551 1.00 0.21 N ATOM 666 CD2 HIS A 88 19.935 -5.790 -2.662 1.00 73.01 C ATOM 667 CE1 HIS A 88 20.213 -5.522 -4.787 1.00 11.45 C ATOM 668 NE2 HIS A 88 20.028 -4.840 -3.673 1.00 12.34 N ATOM 0 H HIS A 88 18.680 -9.071 -4.537 1.00 65.40 H new ATOM 0 HA HIS A 88 18.807 -9.938 -1.792 1.00 40.01 H new ATOM 0 HB2 HIS A 88 20.473 -8.264 -1.525 1.00 74.35 H new ATOM 0 HB3 HIS A 88 20.747 -9.033 -3.075 1.00 74.35 H new ATOM 0 HD2 HIS A 88 19.781 -5.576 -1.615 1.00 73.01 H new ATOM 0 HE1 HIS A 88 20.327 -5.075 -5.764 1.00 11.45 H new ATOM 0 HE2 HIS A 88 19.966 -3.827 -3.574 1.00 12.34 H new ATOM 676 N ALA A 89 17.000 -7.339 -2.627 1.00 52.00 N ATOM 677 CA ALA A 89 16.004 -6.396 -2.144 1.00 74.14 C ATOM 678 C ALA A 89 14.891 -6.219 -3.167 1.00 51.42 C ATOM 679 O ALA A 89 14.795 -5.177 -3.818 1.00 73.13 O ATOM 680 CB ALA A 89 16.645 -5.057 -1.819 1.00 65.43 C ATOM 0 H ALA A 89 17.133 -7.331 -3.638 1.00 52.00 H new ATOM 0 HA ALA A 89 15.570 -6.800 -1.229 1.00 74.14 H new ATOM 0 HB1 ALA A 89 15.882 -4.366 -1.459 1.00 65.43 H new ATOM 0 HB2 ALA A 89 17.403 -5.194 -1.048 1.00 65.43 H new ATOM 0 HB3 ALA A 89 17.110 -4.649 -2.716 1.00 65.43 H new ATOM 686 N PRO A 90 14.054 -7.244 -3.341 1.00 62.24 N ATOM 687 CA PRO A 90 12.981 -7.215 -4.328 1.00 4.52 C ATOM 688 C PRO A 90 11.910 -6.198 -3.975 1.00 41.32 C ATOM 689 O PRO A 90 11.628 -5.954 -2.802 1.00 4.14 O ATOM 690 CB PRO A 90 12.411 -8.632 -4.297 1.00 51.30 C ATOM 691 CG PRO A 90 12.802 -9.187 -2.970 1.00 40.20 C ATOM 692 CD PRO A 90 14.088 -8.510 -2.588 1.00 42.54 C ATOM 0 HA PRO A 90 13.344 -6.921 -5.313 1.00 4.52 H new ATOM 0 HB2 PRO A 90 11.327 -8.622 -4.415 1.00 51.30 H new ATOM 0 HB3 PRO A 90 12.815 -9.236 -5.110 1.00 51.30 H new ATOM 0 HG2 PRO A 90 12.028 -8.997 -2.227 1.00 40.20 H new ATOM 0 HG3 PRO A 90 12.934 -10.268 -3.025 1.00 40.20 H new ATOM 0 HD2 PRO A 90 14.145 -8.335 -1.514 1.00 42.54 H new ATOM 0 HD3 PRO A 90 14.954 -9.114 -2.859 1.00 42.54 H new ATOM 700 N LEU A 91 11.328 -5.597 -4.991 1.00 2.33 N ATOM 701 CA LEU A 91 10.308 -4.594 -4.792 1.00 4.41 C ATOM 702 C LEU A 91 8.925 -5.214 -4.947 1.00 31.34 C ATOM 703 O LEU A 91 8.666 -5.975 -5.880 1.00 24.22 O ATOM 704 CB LEU A 91 10.490 -3.454 -5.792 1.00 14.14 C ATOM 705 CG LEU A 91 9.545 -2.270 -5.619 1.00 41.44 C ATOM 706 CD1 LEU A 91 9.982 -1.398 -4.455 1.00 22.01 C ATOM 707 CD2 LEU A 91 9.480 -1.469 -6.900 1.00 41.14 C ATOM 0 H LEU A 91 11.547 -5.789 -5.969 1.00 2.33 H new ATOM 0 HA LEU A 91 10.401 -4.193 -3.783 1.00 4.41 H new ATOM 0 HB2 LEU A 91 11.515 -3.091 -5.720 1.00 14.14 H new ATOM 0 HB3 LEU A 91 10.363 -3.853 -6.798 1.00 14.14 H new ATOM 0 HG LEU A 91 8.547 -2.648 -5.395 1.00 41.44 H new ATOM 0 HD11 LEU A 91 9.294 -0.559 -4.350 1.00 22.01 H new ATOM 0 HD12 LEU A 91 9.979 -1.987 -3.538 1.00 22.01 H new ATOM 0 HD13 LEU A 91 10.988 -1.021 -4.640 1.00 22.01 H new ATOM 0 HD21 LEU A 91 8.803 -0.625 -6.768 1.00 41.14 H new ATOM 0 HD22 LEU A 91 10.475 -1.100 -7.149 1.00 41.14 H new ATOM 0 HD23 LEU A 91 9.115 -2.104 -7.708 1.00 41.14 H new ATOM 719 N PHE A 92 8.054 -4.890 -4.021 1.00 24.43 N ATOM 720 CA PHE A 92 6.702 -5.415 -4.014 1.00 35.32 C ATOM 721 C PHE A 92 5.731 -4.284 -4.284 1.00 74.23 C ATOM 722 O PHE A 92 5.921 -3.172 -3.794 1.00 32.13 O ATOM 723 CB PHE A 92 6.400 -6.087 -2.668 1.00 14.33 C ATOM 724 CG PHE A 92 7.149 -7.374 -2.462 1.00 21.02 C ATOM 725 CD1 PHE A 92 8.527 -7.378 -2.346 1.00 13.24 C ATOM 726 CD2 PHE A 92 6.469 -8.576 -2.377 1.00 70.22 C ATOM 727 CE1 PHE A 92 9.215 -8.559 -2.150 1.00 71.32 C ATOM 728 CE2 PHE A 92 7.152 -9.761 -2.183 1.00 15.34 C ATOM 729 CZ PHE A 92 8.528 -9.752 -2.070 1.00 32.43 C ATOM 0 H PHE A 92 8.259 -4.255 -3.249 1.00 24.43 H new ATOM 0 HA PHE A 92 6.596 -6.169 -4.794 1.00 35.32 H new ATOM 0 HB2 PHE A 92 6.649 -5.397 -1.862 1.00 14.33 H new ATOM 0 HB3 PHE A 92 5.330 -6.283 -2.600 1.00 14.33 H new ATOM 0 HD1 PHE A 92 9.071 -6.447 -2.409 1.00 13.24 H new ATOM 0 HD2 PHE A 92 5.393 -8.588 -2.463 1.00 70.22 H new ATOM 0 HE1 PHE A 92 10.291 -8.548 -2.059 1.00 71.32 H new ATOM 0 HE2 PHE A 92 6.610 -10.693 -2.120 1.00 15.34 H new ATOM 0 HZ PHE A 92 9.065 -10.677 -1.919 1.00 32.43 H new ATOM 739 N THR A 93 4.708 -4.555 -5.074 1.00 21.25 N ATOM 740 CA THR A 93 3.777 -3.527 -5.475 1.00 10.21 C ATOM 741 C THR A 93 2.377 -3.860 -4.984 1.00 33.10 C ATOM 742 O THR A 93 1.670 -4.682 -5.575 1.00 72.15 O ATOM 743 CB THR A 93 3.783 -3.355 -7.004 1.00 74.22 C ATOM 744 OG1 THR A 93 5.137 -3.257 -7.465 1.00 11.42 O ATOM 745 CG2 THR A 93 3.019 -2.108 -7.415 1.00 12.13 C ATOM 0 H THR A 93 4.504 -5.481 -5.449 1.00 21.25 H new ATOM 0 HA THR A 93 4.090 -2.586 -5.023 1.00 10.21 H new ATOM 0 HB THR A 93 3.295 -4.221 -7.451 1.00 74.22 H new ATOM 0 HG1 THR A 93 5.144 -3.149 -8.439 1.00 11.42 H new ATOM 0 HG21 THR A 93 3.039 -2.010 -8.500 1.00 12.13 H new ATOM 0 HG22 THR A 93 1.986 -2.186 -7.077 1.00 12.13 H new ATOM 0 HG23 THR A 93 3.483 -1.231 -6.963 1.00 12.13 H new ATOM 753 N ILE A 94 2.007 -3.243 -3.878 1.00 3.11 N ATOM 754 CA ILE A 94 0.708 -3.450 -3.272 1.00 14.42 C ATOM 755 C ILE A 94 -0.243 -2.342 -3.694 1.00 75.12 C ATOM 756 O ILE A 94 0.070 -1.157 -3.564 1.00 5.34 O ATOM 757 CB ILE A 94 0.813 -3.475 -1.730 1.00 24.12 C ATOM 758 CG1 ILE A 94 1.601 -4.705 -1.263 1.00 23.35 C ATOM 759 CG2 ILE A 94 -0.566 -3.446 -1.087 1.00 73.30 C ATOM 760 CD1 ILE A 94 0.785 -5.978 -1.180 1.00 73.22 C ATOM 0 H ILE A 94 2.600 -2.583 -3.375 1.00 3.11 H new ATOM 0 HA ILE A 94 0.326 -4.413 -3.611 1.00 14.42 H new ATOM 0 HB ILE A 94 1.350 -2.580 -1.414 1.00 24.12 H new ATOM 0 HG12 ILE A 94 2.435 -4.867 -1.945 1.00 23.35 H new ATOM 0 HG13 ILE A 94 2.027 -4.497 -0.282 1.00 23.35 H new ATOM 0 HG21 ILE A 94 -0.462 -3.464 -0.002 1.00 73.30 H new ATOM 0 HG22 ILE A 94 -1.088 -2.537 -1.386 1.00 73.30 H new ATOM 0 HG23 ILE A 94 -1.137 -4.316 -1.412 1.00 73.30 H new ATOM 0 HD11 ILE A 94 1.421 -6.796 -0.842 1.00 73.22 H new ATOM 0 HD12 ILE A 94 -0.034 -5.840 -0.474 1.00 73.22 H new ATOM 0 HD13 ILE A 94 0.380 -6.216 -2.164 1.00 73.22 H new ATOM 772 N SER A 95 -1.377 -2.731 -4.229 1.00 31.54 N ATOM 773 CA SER A 95 -2.416 -1.789 -4.569 1.00 21.00 C ATOM 774 C SER A 95 -3.498 -1.812 -3.509 1.00 15.11 C ATOM 775 O SER A 95 -4.001 -2.875 -3.139 1.00 33.53 O ATOM 776 CB SER A 95 -2.998 -2.117 -5.941 1.00 11.44 C ATOM 777 OG SER A 95 -2.871 -3.494 -6.240 1.00 25.50 O ATOM 0 H SER A 95 -1.604 -3.703 -4.439 1.00 31.54 H new ATOM 0 HA SER A 95 -1.990 -0.787 -4.610 1.00 21.00 H new ATOM 0 HB2 SER A 95 -4.050 -1.833 -5.969 1.00 11.44 H new ATOM 0 HB3 SER A 95 -2.488 -1.529 -6.704 1.00 11.44 H new ATOM 0 HG SER A 95 -3.390 -3.703 -7.044 1.00 25.50 H new ATOM 783 N VAL A 96 -3.835 -0.647 -2.998 1.00 72.23 N ATOM 784 CA VAL A 96 -4.889 -0.546 -2.018 1.00 60.31 C ATOM 785 C VAL A 96 -6.005 0.332 -2.547 1.00 30.23 C ATOM 786 O VAL A 96 -5.783 1.470 -2.963 1.00 32.42 O ATOM 787 CB VAL A 96 -4.397 -0.005 -0.657 1.00 34.05 C ATOM 788 CG1 VAL A 96 -3.732 1.356 -0.804 1.00 64.31 C ATOM 789 CG2 VAL A 96 -5.562 0.068 0.321 1.00 61.20 C ATOM 0 H VAL A 96 -3.395 0.239 -3.245 1.00 72.23 H new ATOM 0 HA VAL A 96 -5.257 -1.557 -1.845 1.00 60.31 H new ATOM 0 HB VAL A 96 -3.646 -0.693 -0.268 1.00 34.05 H new ATOM 0 HG11 VAL A 96 -3.399 1.705 0.173 1.00 64.31 H new ATOM 0 HG12 VAL A 96 -2.874 1.272 -1.471 1.00 64.31 H new ATOM 0 HG13 VAL A 96 -4.446 2.067 -1.219 1.00 64.31 H new ATOM 0 HG21 VAL A 96 -5.209 0.450 1.279 1.00 61.20 H new ATOM 0 HG22 VAL A 96 -6.329 0.734 -0.075 1.00 61.20 H new ATOM 0 HG23 VAL A 96 -5.983 -0.928 0.460 1.00 61.20 H new ATOM 799 N GLU A 97 -7.198 -0.212 -2.558 1.00 74.30 N ATOM 800 CA GLU A 97 -8.350 0.536 -2.996 1.00 74.42 C ATOM 801 C GLU A 97 -9.078 1.091 -1.787 1.00 31.12 C ATOM 802 O GLU A 97 -9.526 0.340 -0.925 1.00 61.34 O ATOM 803 CB GLU A 97 -9.267 -0.353 -3.816 1.00 73.15 C ATOM 804 CG GLU A 97 -10.219 0.422 -4.708 1.00 0.13 C ATOM 805 CD GLU A 97 -11.044 -0.481 -5.592 1.00 32.33 C ATOM 806 OE1 GLU A 97 -10.594 -0.804 -6.711 1.00 73.14 O ATOM 807 OE2 GLU A 97 -12.149 -0.882 -5.173 1.00 22.21 O ATOM 0 H GLU A 97 -7.396 -1.170 -2.269 1.00 74.30 H new ATOM 0 HA GLU A 97 -8.030 1.366 -3.626 1.00 74.42 H new ATOM 0 HB2 GLU A 97 -8.661 -1.016 -4.433 1.00 73.15 H new ATOM 0 HB3 GLU A 97 -9.846 -0.985 -3.142 1.00 73.15 H new ATOM 0 HG2 GLU A 97 -10.883 1.025 -4.089 1.00 0.13 H new ATOM 0 HG3 GLU A 97 -9.649 1.112 -5.330 1.00 0.13 H new ATOM 814 N VAL A 98 -9.164 2.407 -1.719 1.00 51.22 N ATOM 815 CA VAL A 98 -9.782 3.075 -0.589 1.00 71.24 C ATOM 816 C VAL A 98 -10.941 3.939 -1.063 1.00 30.02 C ATOM 817 O VAL A 98 -10.754 4.884 -1.830 1.00 5.40 O ATOM 818 CB VAL A 98 -8.775 3.945 0.193 1.00 45.13 C ATOM 819 CG1 VAL A 98 -9.392 4.417 1.500 1.00 63.11 C ATOM 820 CG2 VAL A 98 -7.485 3.182 0.456 1.00 41.23 C ATOM 0 H VAL A 98 -8.811 3.038 -2.439 1.00 51.22 H new ATOM 0 HA VAL A 98 -10.147 2.300 0.085 1.00 71.24 H new ATOM 0 HB VAL A 98 -8.532 4.817 -0.414 1.00 45.13 H new ATOM 0 HG11 VAL A 98 -8.672 5.030 2.042 1.00 63.11 H new ATOM 0 HG12 VAL A 98 -10.284 5.007 1.289 1.00 63.11 H new ATOM 0 HG13 VAL A 98 -9.663 3.553 2.107 1.00 63.11 H new ATOM 0 HG21 VAL A 98 -6.793 3.817 1.008 1.00 41.23 H new ATOM 0 HG22 VAL A 98 -7.703 2.289 1.041 1.00 41.23 H new ATOM 0 HG23 VAL A 98 -7.034 2.893 -0.493 1.00 41.23 H new ATOM 830 N ASP A 99 -12.136 3.573 -0.616 1.00 72.21 N ATOM 831 CA ASP A 99 -13.393 4.225 -1.007 1.00 51.40 C ATOM 832 C ASP A 99 -13.648 4.138 -2.518 1.00 74.40 C ATOM 833 O ASP A 99 -14.633 4.676 -3.026 1.00 11.21 O ATOM 834 CB ASP A 99 -13.420 5.685 -0.549 1.00 73.30 C ATOM 835 CG ASP A 99 -14.813 6.274 -0.612 1.00 13.04 C ATOM 836 OD1 ASP A 99 -15.687 5.819 0.161 1.00 23.01 O ATOM 837 OD2 ASP A 99 -15.045 7.199 -1.418 1.00 51.24 O ATOM 0 H ASP A 99 -12.268 2.803 0.039 1.00 72.21 H new ATOM 0 HA ASP A 99 -14.196 3.683 -0.506 1.00 51.40 H new ATOM 0 HB2 ASP A 99 -13.044 5.752 0.472 1.00 73.30 H new ATOM 0 HB3 ASP A 99 -12.749 6.274 -1.175 1.00 73.30 H new ATOM 842 N GLY A 100 -12.781 3.433 -3.226 1.00 44.41 N ATOM 843 CA GLY A 100 -12.899 3.339 -4.665 1.00 31.43 C ATOM 844 C GLY A 100 -11.650 3.826 -5.371 1.00 71.21 C ATOM 845 O GLY A 100 -11.394 3.459 -6.518 1.00 71.34 O ATOM 0 H GLY A 100 -11.994 2.922 -2.827 1.00 44.41 H new ATOM 0 HA2 GLY A 100 -13.094 2.304 -4.946 1.00 31.43 H new ATOM 0 HA3 GLY A 100 -13.755 3.926 -4.997 1.00 31.43 H new ATOM 849 N GLN A 101 -10.866 4.654 -4.689 1.00 35.30 N ATOM 850 CA GLN A 101 -9.619 5.154 -5.251 1.00 3.34 C ATOM 851 C GLN A 101 -8.536 4.098 -5.085 1.00 14.31 C ATOM 852 O GLN A 101 -8.362 3.557 -3.997 1.00 30.21 O ATOM 853 CB GLN A 101 -9.180 6.437 -4.544 1.00 51.34 C ATOM 854 CG GLN A 101 -8.277 7.328 -5.385 1.00 13.40 C ATOM 855 CD GLN A 101 -9.022 8.010 -6.516 1.00 2.54 C ATOM 856 OE1 GLN A 101 -9.565 9.102 -6.344 1.00 24.01 O ATOM 857 NE2 GLN A 101 -9.041 7.385 -7.678 1.00 33.42 N ATOM 0 H GLN A 101 -11.072 4.992 -3.749 1.00 35.30 H new ATOM 0 HA GLN A 101 -9.776 5.373 -6.307 1.00 3.34 H new ATOM 0 HB2 GLN A 101 -10.066 7.003 -4.256 1.00 51.34 H new ATOM 0 HB3 GLN A 101 -8.658 6.173 -3.624 1.00 51.34 H new ATOM 0 HG2 GLN A 101 -7.822 8.085 -4.746 1.00 13.40 H new ATOM 0 HG3 GLN A 101 -7.465 6.730 -5.798 1.00 13.40 H new ATOM 0 HE21 GLN A 101 -8.579 6.481 -7.779 1.00 33.42 H new ATOM 0 HE22 GLN A 101 -9.518 7.806 -8.476 1.00 33.42 H new ATOM 866 N LYS A 102 -7.812 3.798 -6.148 1.00 35.13 N ATOM 867 CA LYS A 102 -6.788 2.771 -6.077 1.00 34.42 C ATOM 868 C LYS A 102 -5.412 3.411 -5.934 1.00 43.01 C ATOM 869 O LYS A 102 -4.927 4.084 -6.843 1.00 1.02 O ATOM 870 CB LYS A 102 -6.852 1.855 -7.308 1.00 31.40 C ATOM 871 CG LYS A 102 -6.187 0.502 -7.098 1.00 21.42 C ATOM 872 CD LYS A 102 -4.689 0.540 -7.363 1.00 2.02 C ATOM 873 CE LYS A 102 -4.373 0.495 -8.852 1.00 32.53 C ATOM 874 NZ LYS A 102 -2.911 0.380 -9.110 1.00 44.41 N ATOM 0 H LYS A 102 -7.911 4.244 -7.060 1.00 35.13 H new ATOM 0 HA LYS A 102 -6.969 2.154 -5.197 1.00 34.42 H new ATOM 0 HB2 LYS A 102 -7.896 1.699 -7.580 1.00 31.40 H new ATOM 0 HB3 LYS A 102 -6.375 2.358 -8.149 1.00 31.40 H new ATOM 0 HG2 LYS A 102 -6.363 0.169 -6.075 1.00 21.42 H new ATOM 0 HG3 LYS A 102 -6.650 -0.233 -7.756 1.00 21.42 H new ATOM 0 HD2 LYS A 102 -4.267 1.447 -6.930 1.00 2.02 H new ATOM 0 HD3 LYS A 102 -4.211 -0.304 -6.865 1.00 2.02 H new ATOM 0 HE2 LYS A 102 -4.889 -0.351 -9.306 1.00 32.53 H new ATOM 0 HE3 LYS A 102 -4.756 1.396 -9.331 1.00 32.53 H new ATOM 0 HZ1 LYS A 102 -2.729 0.489 -10.128 1.00 44.41 H new ATOM 0 HZ2 LYS A 102 -2.407 1.124 -8.586 1.00 44.41 H new ATOM 0 HZ3 LYS A 102 -2.575 -0.553 -8.796 1.00 44.41 H new ATOM 888 N TYR A 103 -4.808 3.218 -4.772 1.00 34.11 N ATOM 889 CA TYR A 103 -3.490 3.757 -4.482 1.00 73.22 C ATOM 890 C TYR A 103 -2.444 2.662 -4.631 1.00 13.44 C ATOM 891 O TYR A 103 -2.770 1.477 -4.557 1.00 23.41 O ATOM 892 CB TYR A 103 -3.448 4.328 -3.063 1.00 41.33 C ATOM 893 CG TYR A 103 -4.508 5.372 -2.796 1.00 75.25 C ATOM 894 CD1 TYR A 103 -5.789 5.005 -2.396 1.00 53.31 C ATOM 895 CD2 TYR A 103 -4.227 6.721 -2.943 1.00 24.04 C ATOM 896 CE1 TYR A 103 -6.757 5.959 -2.147 1.00 42.01 C ATOM 897 CE2 TYR A 103 -5.189 7.677 -2.697 1.00 23.33 C ATOM 898 CZ TYR A 103 -6.452 7.293 -2.299 1.00 64.32 C ATOM 899 OH TYR A 103 -7.408 8.246 -2.045 1.00 2.14 O ATOM 0 H TYR A 103 -5.217 2.684 -4.005 1.00 34.11 H new ATOM 0 HA TYR A 103 -3.275 4.560 -5.187 1.00 73.22 H new ATOM 0 HB2 TYR A 103 -3.566 3.513 -2.349 1.00 41.33 H new ATOM 0 HB3 TYR A 103 -2.466 4.767 -2.886 1.00 41.33 H new ATOM 0 HD1 TYR A 103 -6.030 3.959 -2.278 1.00 53.31 H new ATOM 0 HD2 TYR A 103 -3.240 7.028 -3.255 1.00 24.04 H new ATOM 0 HE1 TYR A 103 -7.747 5.660 -1.835 1.00 42.01 H new ATOM 0 HE2 TYR A 103 -4.954 8.724 -2.816 1.00 23.33 H new ATOM 0 HH TYR A 103 -7.016 9.138 -2.148 1.00 2.14 H new ATOM 909 N LEU A 104 -1.197 3.053 -4.839 1.00 11.10 N ATOM 910 CA LEU A 104 -0.131 2.090 -5.035 1.00 61.55 C ATOM 911 C LEU A 104 0.979 2.297 -4.014 1.00 51.13 C ATOM 912 O LEU A 104 1.234 3.421 -3.575 1.00 2.20 O ATOM 913 CB LEU A 104 0.436 2.213 -6.450 1.00 33.11 C ATOM 914 CG LEU A 104 1.083 0.947 -7.002 1.00 32.44 C ATOM 915 CD1 LEU A 104 0.064 -0.176 -7.048 1.00 34.52 C ATOM 916 CD2 LEU A 104 1.659 1.202 -8.385 1.00 30.43 C ATOM 0 H LEU A 104 -0.901 4.028 -4.876 1.00 11.10 H new ATOM 0 HA LEU A 104 -0.545 1.091 -4.900 1.00 61.55 H new ATOM 0 HB2 LEU A 104 -0.368 2.514 -7.122 1.00 33.11 H new ATOM 0 HB3 LEU A 104 1.175 3.014 -6.460 1.00 33.11 H new ATOM 0 HG LEU A 104 1.900 0.653 -6.343 1.00 32.44 H new ATOM 0 HD11 LEU A 104 0.533 -1.077 -7.443 1.00 34.52 H new ATOM 0 HD12 LEU A 104 -0.307 -0.372 -6.042 1.00 34.52 H new ATOM 0 HD13 LEU A 104 -0.767 0.113 -7.692 1.00 34.52 H new ATOM 0 HD21 LEU A 104 2.116 0.288 -8.763 1.00 30.43 H new ATOM 0 HD22 LEU A 104 0.862 1.514 -9.059 1.00 30.43 H new ATOM 0 HD23 LEU A 104 2.413 1.987 -8.326 1.00 30.43 H new ATOM 928 N GLY A 105 1.621 1.209 -3.629 1.00 54.34 N ATOM 929 CA GLY A 105 2.747 1.287 -2.726 1.00 35.25 C ATOM 930 C GLY A 105 3.798 0.256 -3.053 1.00 1.30 C ATOM 931 O GLY A 105 3.479 -0.914 -3.274 1.00 61.40 O ATOM 0 H GLY A 105 1.380 0.264 -3.929 1.00 54.34 H new ATOM 0 HA2 GLY A 105 3.186 2.283 -2.778 1.00 35.25 H new ATOM 0 HA3 GLY A 105 2.403 1.143 -1.702 1.00 35.25 H new ATOM 935 N GLN A 106 5.049 0.683 -3.101 1.00 43.24 N ATOM 936 CA GLN A 106 6.131 -0.206 -3.482 1.00 61.32 C ATOM 937 C GLN A 106 7.193 -0.269 -2.393 1.00 2.21 C ATOM 938 O GLN A 106 7.818 0.737 -2.058 1.00 61.21 O ATOM 939 CB GLN A 106 6.751 0.247 -4.800 1.00 63.24 C ATOM 940 CG GLN A 106 5.738 0.391 -5.924 1.00 33.24 C ATOM 941 CD GLN A 106 6.395 0.405 -7.282 1.00 73.23 C ATOM 942 OE1 GLN A 106 6.797 1.454 -7.782 1.00 60.15 O ATOM 943 NE2 GLN A 106 6.481 -0.760 -7.896 1.00 5.23 N ATOM 0 H GLN A 106 5.339 1.636 -2.882 1.00 43.24 H new ATOM 0 HA GLN A 106 5.718 -1.206 -3.613 1.00 61.32 H new ATOM 0 HB2 GLN A 106 7.253 1.203 -4.648 1.00 63.24 H new ATOM 0 HB3 GLN A 106 7.515 -0.470 -5.099 1.00 63.24 H new ATOM 0 HG2 GLN A 106 5.024 -0.431 -5.876 1.00 33.24 H new ATOM 0 HG3 GLN A 106 5.172 1.313 -5.786 1.00 33.24 H new ATOM 0 HE21 GLN A 106 6.133 -1.604 -7.440 1.00 5.23 H new ATOM 0 HE22 GLN A 106 6.895 -0.817 -8.826 1.00 5.23 H new ATOM 952 N GLY A 107 7.390 -1.456 -1.843 1.00 54.11 N ATOM 953 CA GLY A 107 8.359 -1.638 -0.779 1.00 63.15 C ATOM 954 C GLY A 107 9.243 -2.840 -1.028 1.00 45.11 C ATOM 955 O GLY A 107 9.134 -3.474 -2.068 1.00 62.30 O ATOM 0 H GLY A 107 6.893 -2.304 -2.116 1.00 54.11 H new ATOM 0 HA2 GLY A 107 8.976 -0.744 -0.692 1.00 63.15 H new ATOM 0 HA3 GLY A 107 7.838 -1.760 0.171 1.00 63.15 H new ATOM 959 N ARG A 108 10.102 -3.169 -0.073 1.00 23.23 N ATOM 960 CA ARG A 108 11.047 -4.275 -0.244 1.00 32.32 C ATOM 961 C ARG A 108 10.445 -5.597 0.224 1.00 64.03 C ATOM 962 O ARG A 108 11.121 -6.626 0.259 1.00 32.44 O ATOM 963 CB ARG A 108 12.341 -3.984 0.516 1.00 75.44 C ATOM 964 CG ARG A 108 13.024 -2.708 0.059 1.00 51.55 C ATOM 965 CD ARG A 108 13.385 -2.772 -1.416 1.00 50.22 C ATOM 966 NE ARG A 108 13.828 -1.475 -1.925 1.00 11.13 N ATOM 967 CZ ARG A 108 14.483 -1.306 -3.072 1.00 12.44 C ATOM 968 NH1 ARG A 108 14.785 -2.355 -3.832 1.00 12.52 N ATOM 969 NH2 ARG A 108 14.838 -0.087 -3.461 1.00 23.33 N ATOM 0 H ARG A 108 10.168 -2.691 0.826 1.00 23.23 H new ATOM 0 HA ARG A 108 11.270 -4.366 -1.307 1.00 32.32 H new ATOM 0 HB2 ARG A 108 12.121 -3.910 1.581 1.00 75.44 H new ATOM 0 HB3 ARG A 108 13.027 -4.822 0.389 1.00 75.44 H new ATOM 0 HG2 ARG A 108 12.367 -1.857 0.238 1.00 51.55 H new ATOM 0 HG3 ARG A 108 13.926 -2.544 0.649 1.00 51.55 H new ATOM 0 HD2 ARG A 108 14.174 -3.509 -1.565 1.00 50.22 H new ATOM 0 HD3 ARG A 108 12.520 -3.110 -1.987 1.00 50.22 H new ATOM 0 HE ARG A 108 13.622 -0.647 -1.366 1.00 11.13 H new ATOM 0 HH11 ARG A 108 14.515 -3.293 -3.537 1.00 12.52 H new ATOM 0 HH12 ARG A 108 15.287 -2.221 -4.710 1.00 12.52 H new ATOM 0 HH21 ARG A 108 14.609 0.720 -2.881 1.00 23.33 H new ATOM 0 HH22 ARG A 108 15.340 0.042 -4.340 1.00 23.33 H new ATOM 983 N SER A 109 9.169 -5.555 0.575 1.00 73.30 N ATOM 984 CA SER A 109 8.431 -6.723 1.035 1.00 34.14 C ATOM 985 C SER A 109 6.943 -6.412 0.986 1.00 21.23 C ATOM 986 O SER A 109 6.563 -5.253 0.794 1.00 15.01 O ATOM 987 CB SER A 109 8.837 -7.111 2.464 1.00 61.42 C ATOM 988 OG SER A 109 10.191 -7.527 2.529 1.00 5.50 O ATOM 0 H SER A 109 8.611 -4.702 0.549 1.00 73.30 H new ATOM 0 HA SER A 109 8.663 -7.566 0.384 1.00 34.14 H new ATOM 0 HB2 SER A 109 8.685 -6.261 3.129 1.00 61.42 H new ATOM 0 HB3 SER A 109 8.192 -7.914 2.820 1.00 61.42 H new ATOM 0 HG SER A 109 10.564 -7.571 1.624 1.00 5.50 H new ATOM 994 N LYS A 110 6.110 -7.435 1.162 1.00 30.25 N ATOM 995 CA LYS A 110 4.660 -7.259 1.160 1.00 64.31 C ATOM 996 C LYS A 110 4.254 -6.301 2.276 1.00 64.15 C ATOM 997 O LYS A 110 3.369 -5.462 2.110 1.00 12.43 O ATOM 998 CB LYS A 110 3.969 -8.612 1.349 1.00 21.41 C ATOM 999 CG LYS A 110 4.247 -9.579 0.216 1.00 43.45 C ATOM 1000 CD LYS A 110 3.742 -10.978 0.520 1.00 52.24 C ATOM 1001 CE LYS A 110 4.019 -11.906 -0.647 1.00 43.21 C ATOM 1002 NZ LYS A 110 3.703 -13.326 -0.333 1.00 73.53 N ATOM 0 H LYS A 110 6.416 -8.397 1.308 1.00 30.25 H new ATOM 0 HA LYS A 110 4.352 -6.838 0.203 1.00 64.31 H new ATOM 0 HB2 LYS A 110 4.300 -9.055 2.288 1.00 21.41 H new ATOM 0 HB3 LYS A 110 2.893 -8.457 1.432 1.00 21.41 H new ATOM 0 HG2 LYS A 110 3.774 -9.214 -0.696 1.00 43.45 H new ATOM 0 HG3 LYS A 110 5.320 -9.615 0.026 1.00 43.45 H new ATOM 0 HD2 LYS A 110 4.227 -11.359 1.419 1.00 52.24 H new ATOM 0 HD3 LYS A 110 2.672 -10.949 0.723 1.00 52.24 H new ATOM 0 HE2 LYS A 110 3.431 -11.588 -1.508 1.00 43.21 H new ATOM 0 HE3 LYS A 110 5.068 -11.825 -0.931 1.00 43.21 H new ATOM 0 HZ1 LYS A 110 3.909 -13.919 -1.162 1.00 73.53 H new ATOM 0 HZ2 LYS A 110 4.283 -13.641 0.471 1.00 73.53 H new ATOM 0 HZ3 LYS A 110 2.696 -13.412 -0.088 1.00 73.53 H new ATOM 1016 N LYS A 111 4.937 -6.435 3.408 1.00 72.34 N ATOM 1017 CA LYS A 111 4.724 -5.576 4.568 1.00 4.42 C ATOM 1018 C LYS A 111 4.986 -4.111 4.225 1.00 3.45 C ATOM 1019 O LYS A 111 4.130 -3.250 4.431 1.00 13.10 O ATOM 1020 CB LYS A 111 5.656 -6.021 5.698 1.00 65.30 C ATOM 1021 CG LYS A 111 5.824 -5.007 6.817 1.00 53.00 C ATOM 1022 CD LYS A 111 7.045 -5.336 7.662 1.00 52.21 C ATOM 1023 CE LYS A 111 7.428 -4.180 8.566 1.00 51.14 C ATOM 1024 NZ LYS A 111 6.484 -4.009 9.704 1.00 33.13 N ATOM 0 H LYS A 111 5.656 -7.145 3.548 1.00 72.34 H new ATOM 0 HA LYS A 111 3.685 -5.666 4.884 1.00 4.42 H new ATOM 0 HB2 LYS A 111 5.274 -6.950 6.122 1.00 65.30 H new ATOM 0 HB3 LYS A 111 6.636 -6.243 5.276 1.00 65.30 H new ATOM 0 HG2 LYS A 111 5.926 -4.007 6.396 1.00 53.00 H new ATOM 0 HG3 LYS A 111 4.933 -4.999 7.444 1.00 53.00 H new ATOM 0 HD2 LYS A 111 6.842 -6.220 8.267 1.00 52.21 H new ATOM 0 HD3 LYS A 111 7.883 -5.582 7.010 1.00 52.21 H new ATOM 0 HE2 LYS A 111 8.433 -4.344 8.954 1.00 51.14 H new ATOM 0 HE3 LYS A 111 7.458 -3.260 7.982 1.00 51.14 H new ATOM 0 HZ1 LYS A 111 6.790 -3.207 10.291 1.00 33.13 H new ATOM 0 HZ2 LYS A 111 5.528 -3.825 9.338 1.00 33.13 H new ATOM 0 HZ3 LYS A 111 6.474 -4.875 10.280 1.00 33.13 H new ATOM 1038 N VAL A 112 6.174 -3.845 3.693 1.00 31.02 N ATOM 1039 CA VAL A 112 6.598 -2.485 3.389 1.00 73.43 C ATOM 1040 C VAL A 112 5.736 -1.881 2.287 1.00 55.30 C ATOM 1041 O VAL A 112 5.320 -0.730 2.376 1.00 1.30 O ATOM 1042 CB VAL A 112 8.081 -2.438 2.961 1.00 43.24 C ATOM 1043 CG1 VAL A 112 8.547 -1.001 2.767 1.00 71.14 C ATOM 1044 CG2 VAL A 112 8.958 -3.147 3.979 1.00 75.34 C ATOM 0 H VAL A 112 6.864 -4.560 3.462 1.00 31.02 H new ATOM 0 HA VAL A 112 6.479 -1.901 4.301 1.00 73.43 H new ATOM 0 HB VAL A 112 8.171 -2.957 2.007 1.00 43.24 H new ATOM 0 HG11 VAL A 112 9.595 -0.996 2.466 1.00 71.14 H new ATOM 0 HG12 VAL A 112 7.945 -0.524 1.994 1.00 71.14 H new ATOM 0 HG13 VAL A 112 8.436 -0.453 3.703 1.00 71.14 H new ATOM 0 HG21 VAL A 112 9.998 -3.102 3.657 1.00 75.34 H new ATOM 0 HG22 VAL A 112 8.856 -2.660 4.949 1.00 75.34 H new ATOM 0 HG23 VAL A 112 8.649 -4.189 4.062 1.00 75.34 H new ATOM 1054 N ALA A 113 5.458 -2.674 1.257 1.00 44.45 N ATOM 1055 CA ALA A 113 4.663 -2.215 0.128 1.00 35.53 C ATOM 1056 C ALA A 113 3.255 -1.836 0.568 1.00 3.23 C ATOM 1057 O ALA A 113 2.691 -0.847 0.100 1.00 12.21 O ATOM 1058 CB ALA A 113 4.615 -3.285 -0.947 1.00 34.12 C ATOM 0 H ALA A 113 5.774 -3.641 1.183 1.00 44.45 H new ATOM 0 HA ALA A 113 5.136 -1.324 -0.284 1.00 35.53 H new ATOM 0 HB1 ALA A 113 4.017 -2.930 -1.787 1.00 34.12 H new ATOM 0 HB2 ALA A 113 5.627 -3.504 -1.288 1.00 34.12 H new ATOM 0 HB3 ALA A 113 4.166 -4.191 -0.539 1.00 34.12 H new ATOM 1064 N ARG A 114 2.702 -2.628 1.480 1.00 1.31 N ATOM 1065 CA ARG A 114 1.375 -2.374 2.029 1.00 53.20 C ATOM 1066 C ARG A 114 1.355 -1.025 2.751 1.00 14.31 C ATOM 1067 O ARG A 114 0.403 -0.252 2.628 1.00 22.22 O ATOM 1068 CB ARG A 114 0.998 -3.508 2.987 1.00 34.40 C ATOM 1069 CG ARG A 114 -0.452 -3.500 3.430 1.00 1.31 C ATOM 1070 CD ARG A 114 -0.722 -4.604 4.436 1.00 53.30 C ATOM 1071 NE ARG A 114 -2.145 -4.934 4.544 1.00 12.13 N ATOM 1072 CZ ARG A 114 -2.700 -5.497 5.618 1.00 62.42 C ATOM 1073 NH1 ARG A 114 -1.974 -5.691 6.712 1.00 10.43 N ATOM 1074 NH2 ARG A 114 -3.979 -5.852 5.597 1.00 12.31 N ATOM 0 H ARG A 114 3.157 -3.459 1.858 1.00 1.31 H new ATOM 0 HA ARG A 114 0.645 -2.337 1.220 1.00 53.20 H new ATOM 0 HB2 ARG A 114 1.212 -4.461 2.504 1.00 34.40 H new ATOM 0 HB3 ARG A 114 1.635 -3.448 3.870 1.00 34.40 H new ATOM 0 HG2 ARG A 114 -0.695 -2.534 3.872 1.00 1.31 H new ATOM 0 HG3 ARG A 114 -1.101 -3.627 2.563 1.00 1.31 H new ATOM 0 HD2 ARG A 114 -0.167 -5.497 4.147 1.00 53.30 H new ATOM 0 HD3 ARG A 114 -0.349 -4.299 5.414 1.00 53.30 H new ATOM 0 HE ARG A 114 -2.748 -4.720 3.750 1.00 12.13 H new ATOM 0 HH11 ARG A 114 -0.994 -5.410 6.730 1.00 10.43 H new ATOM 0 HH12 ARG A 114 -2.396 -6.121 7.535 1.00 10.43 H new ATOM 0 HH21 ARG A 114 -4.538 -5.694 4.759 1.00 12.31 H new ATOM 0 HH22 ARG A 114 -4.402 -6.283 6.419 1.00 12.31 H new ATOM 1088 N ILE A 115 2.423 -0.752 3.490 1.00 70.43 N ATOM 1089 CA ILE A 115 2.586 0.517 4.194 1.00 23.44 C ATOM 1090 C ILE A 115 2.755 1.677 3.209 1.00 35.04 C ATOM 1091 O ILE A 115 2.071 2.696 3.317 1.00 45.42 O ATOM 1092 CB ILE A 115 3.791 0.455 5.159 1.00 11.43 C ATOM 1093 CG1 ILE A 115 3.471 -0.496 6.318 1.00 53.34 C ATOM 1094 CG2 ILE A 115 4.156 1.841 5.681 1.00 13.33 C ATOM 1095 CD1 ILE A 115 4.660 -0.804 7.199 1.00 22.30 C ATOM 0 H ILE A 115 3.199 -1.401 3.619 1.00 70.43 H new ATOM 0 HA ILE A 115 1.681 0.693 4.776 1.00 23.44 H new ATOM 0 HB ILE A 115 4.655 0.076 4.613 1.00 11.43 H new ATOM 0 HG12 ILE A 115 2.682 -0.057 6.929 1.00 53.34 H new ATOM 0 HG13 ILE A 115 3.079 -1.429 5.913 1.00 53.34 H new ATOM 0 HG21 ILE A 115 5.007 1.763 6.357 1.00 13.33 H new ATOM 0 HG22 ILE A 115 4.416 2.488 4.844 1.00 13.33 H new ATOM 0 HG23 ILE A 115 3.306 2.264 6.216 1.00 13.33 H new ATOM 0 HD11 ILE A 115 4.356 -1.482 7.996 1.00 22.30 H new ATOM 0 HD12 ILE A 115 5.443 -1.272 6.603 1.00 22.30 H new ATOM 0 HD13 ILE A 115 5.039 0.120 7.634 1.00 22.30 H new ATOM 1107 N GLU A 116 3.654 1.516 2.245 1.00 12.33 N ATOM 1108 CA GLU A 116 3.882 2.540 1.229 1.00 21.21 C ATOM 1109 C GLU A 116 2.593 2.866 0.473 1.00 24.31 C ATOM 1110 O GLU A 116 2.355 4.015 0.100 1.00 61.02 O ATOM 1111 CB GLU A 116 4.966 2.067 0.261 1.00 22.23 C ATOM 1112 CG GLU A 116 6.335 1.944 0.909 1.00 72.13 C ATOM 1113 CD GLU A 116 7.118 3.244 0.888 1.00 24.25 C ATOM 1114 OE1 GLU A 116 6.632 4.256 1.435 1.00 31.30 O ATOM 1115 OE2 GLU A 116 8.229 3.259 0.313 1.00 65.12 O ATOM 0 H GLU A 116 4.238 0.686 2.144 1.00 12.33 H new ATOM 0 HA GLU A 116 4.214 3.453 1.724 1.00 21.21 H new ATOM 0 HB2 GLU A 116 4.678 1.100 -0.152 1.00 22.23 H new ATOM 0 HB3 GLU A 116 5.028 2.765 -0.574 1.00 22.23 H new ATOM 0 HG2 GLU A 116 6.214 1.615 1.941 1.00 72.13 H new ATOM 0 HG3 GLU A 116 6.907 1.173 0.393 1.00 72.13 H new ATOM 1122 N ALA A 117 1.763 1.850 0.265 1.00 14.03 N ATOM 1123 CA ALA A 117 0.477 2.030 -0.401 1.00 1.13 C ATOM 1124 C ALA A 117 -0.446 2.904 0.435 1.00 30.01 C ATOM 1125 O ALA A 117 -1.071 3.839 -0.072 1.00 2.21 O ATOM 1126 CB ALA A 117 -0.173 0.681 -0.672 1.00 51.21 C ATOM 0 H ALA A 117 1.958 0.890 0.549 1.00 14.03 H new ATOM 0 HA ALA A 117 0.653 2.531 -1.353 1.00 1.13 H new ATOM 0 HB1 ALA A 117 -1.131 0.832 -1.169 1.00 51.21 H new ATOM 0 HB2 ALA A 117 0.478 0.086 -1.312 1.00 51.21 H new ATOM 0 HB3 ALA A 117 -0.332 0.158 0.271 1.00 51.21 H new ATOM 1132 N ALA A 118 -0.514 2.603 1.723 1.00 24.40 N ATOM 1133 CA ALA A 118 -1.361 3.347 2.639 1.00 4.01 C ATOM 1134 C ALA A 118 -0.850 4.771 2.833 1.00 13.34 C ATOM 1135 O ALA A 118 -1.630 5.690 3.077 1.00 42.31 O ATOM 1136 CB ALA A 118 -1.446 2.628 3.969 1.00 3.01 C ATOM 0 H ALA A 118 0.011 1.844 2.158 1.00 24.40 H new ATOM 0 HA ALA A 118 -2.359 3.409 2.205 1.00 4.01 H new ATOM 0 HB1 ALA A 118 -2.083 3.194 4.648 1.00 3.01 H new ATOM 0 HB2 ALA A 118 -1.868 1.634 3.819 1.00 3.01 H new ATOM 0 HB3 ALA A 118 -0.448 2.538 4.398 1.00 3.01 H new ATOM 1142 N ALA A 119 0.461 4.946 2.714 1.00 73.42 N ATOM 1143 CA ALA A 119 1.073 6.263 2.836 1.00 14.20 C ATOM 1144 C ALA A 119 0.533 7.201 1.762 1.00 42.24 C ATOM 1145 O ALA A 119 0.229 8.367 2.028 1.00 20.03 O ATOM 1146 CB ALA A 119 2.587 6.157 2.737 1.00 72.12 C ATOM 0 H ALA A 119 1.122 4.190 2.533 1.00 73.42 H new ATOM 0 HA ALA A 119 0.819 6.673 3.813 1.00 14.20 H new ATOM 0 HB1 ALA A 119 3.028 7.149 2.830 1.00 72.12 H new ATOM 0 HB2 ALA A 119 2.960 5.518 3.537 1.00 72.12 H new ATOM 0 HB3 ALA A 119 2.859 5.728 1.773 1.00 72.12 H new ATOM 1152 N THR A 120 0.406 6.673 0.551 1.00 44.23 N ATOM 1153 CA THR A 120 -0.146 7.427 -0.564 1.00 73.51 C ATOM 1154 C THR A 120 -1.605 7.793 -0.285 1.00 42.20 C ATOM 1155 O THR A 120 -2.039 8.923 -0.531 1.00 61.22 O ATOM 1156 CB THR A 120 -0.065 6.606 -1.869 1.00 21.23 C ATOM 1157 OG1 THR A 120 1.258 6.073 -2.033 1.00 61.40 O ATOM 1158 CG2 THR A 120 -0.422 7.464 -3.078 1.00 74.54 C ATOM 0 H THR A 120 0.680 5.719 0.317 1.00 44.23 H new ATOM 0 HA THR A 120 0.440 8.338 -0.680 1.00 73.51 H new ATOM 0 HB THR A 120 -0.783 5.789 -1.799 1.00 21.23 H new ATOM 0 HG1 THR A 120 1.211 5.228 -2.527 1.00 61.40 H new ATOM 0 HG21 THR A 120 -0.357 6.861 -3.984 1.00 74.54 H new ATOM 0 HG22 THR A 120 -1.438 7.844 -2.967 1.00 74.54 H new ATOM 0 HG23 THR A 120 0.273 8.301 -3.148 1.00 74.54 H new ATOM 1166 N ALA A 121 -2.348 6.832 0.252 1.00 13.34 N ATOM 1167 CA ALA A 121 -3.753 7.035 0.574 1.00 54.52 C ATOM 1168 C ALA A 121 -3.923 8.137 1.612 1.00 12.25 C ATOM 1169 O ALA A 121 -4.720 9.052 1.423 1.00 5.13 O ATOM 1170 CB ALA A 121 -4.374 5.740 1.070 1.00 11.10 C ATOM 0 H ALA A 121 -1.997 5.900 0.474 1.00 13.34 H new ATOM 0 HA ALA A 121 -4.267 7.345 -0.335 1.00 54.52 H new ATOM 0 HB1 ALA A 121 -5.425 5.908 1.307 1.00 11.10 H new ATOM 0 HB2 ALA A 121 -4.294 4.978 0.295 1.00 11.10 H new ATOM 0 HB3 ALA A 121 -3.850 5.404 1.965 1.00 11.10 H new ATOM 1176 N LEU A 122 -3.149 8.057 2.694 1.00 15.44 N ATOM 1177 CA LEU A 122 -3.246 9.024 3.786 1.00 2.11 C ATOM 1178 C LEU A 122 -3.087 10.450 3.279 1.00 13.11 C ATOM 1179 O LEU A 122 -3.901 11.318 3.588 1.00 1.23 O ATOM 1180 CB LEU A 122 -2.186 8.759 4.859 1.00 31.24 C ATOM 1181 CG LEU A 122 -2.255 7.399 5.552 1.00 31.02 C ATOM 1182 CD1 LEU A 122 -1.246 7.340 6.687 1.00 71.00 C ATOM 1183 CD2 LEU A 122 -3.659 7.127 6.073 1.00 31.00 C ATOM 0 H LEU A 122 -2.447 7.331 2.837 1.00 15.44 H new ATOM 0 HA LEU A 122 -4.238 8.906 4.222 1.00 2.11 H new ATOM 0 HB2 LEU A 122 -1.202 8.861 4.401 1.00 31.24 H new ATOM 0 HB3 LEU A 122 -2.266 9.536 5.619 1.00 31.24 H new ATOM 0 HG LEU A 122 -2.010 6.627 4.822 1.00 31.02 H new ATOM 0 HD11 LEU A 122 -1.303 6.367 7.174 1.00 71.00 H new ATOM 0 HD12 LEU A 122 -0.242 7.488 6.289 1.00 71.00 H new ATOM 0 HD13 LEU A 122 -1.468 8.123 7.412 1.00 71.00 H new ATOM 0 HD21 LEU A 122 -3.683 6.153 6.562 1.00 31.00 H new ATOM 0 HD22 LEU A 122 -3.937 7.900 6.789 1.00 31.00 H new ATOM 0 HD23 LEU A 122 -4.363 7.133 5.241 1.00 31.00 H new ATOM 1195 N ARG A 123 -2.050 10.677 2.477 1.00 41.14 N ATOM 1196 CA ARG A 123 -1.733 12.017 1.997 1.00 22.25 C ATOM 1197 C ARG A 123 -2.768 12.497 0.982 1.00 4.02 C ATOM 1198 O ARG A 123 -2.830 13.682 0.652 1.00 64.31 O ATOM 1199 CB ARG A 123 -0.331 12.049 1.385 1.00 33.14 C ATOM 1200 CG ARG A 123 -0.232 11.373 0.031 1.00 33.04 C ATOM 1201 CD ARG A 123 1.192 11.385 -0.491 1.00 2.21 C ATOM 1202 NE ARG A 123 1.271 10.868 -1.851 1.00 55.45 N ATOM 1203 CZ ARG A 123 2.406 10.580 -2.480 1.00 13.43 C ATOM 1204 NH1 ARG A 123 3.576 10.736 -1.866 1.00 32.33 N ATOM 1205 NH2 ARG A 123 2.363 10.136 -3.729 1.00 13.52 N ATOM 0 H ARG A 123 -1.416 9.950 2.146 1.00 41.14 H new ATOM 0 HA ARG A 123 -1.758 12.694 2.851 1.00 22.25 H new ATOM 0 HB2 ARG A 123 -0.013 13.087 1.285 1.00 33.14 H new ATOM 0 HB3 ARG A 123 0.365 11.567 2.072 1.00 33.14 H new ATOM 0 HG2 ARG A 123 -0.584 10.344 0.110 1.00 33.04 H new ATOM 0 HG3 ARG A 123 -0.886 11.880 -0.679 1.00 33.04 H new ATOM 0 HD2 ARG A 123 1.581 12.403 -0.465 1.00 2.21 H new ATOM 0 HD3 ARG A 123 1.825 10.786 0.164 1.00 2.21 H new ATOM 0 HE ARG A 123 0.397 10.717 -2.354 1.00 55.45 H new ATOM 0 HH11 ARG A 123 3.606 11.079 -0.906 1.00 32.33 H new ATOM 0 HH12 ARG A 123 4.443 10.513 -2.355 1.00 32.33 H new ATOM 0 HH21 ARG A 123 1.465 10.018 -4.198 1.00 13.52 H new ATOM 0 HH22 ARG A 123 3.228 9.912 -4.221 1.00 13.52 H new ATOM 1219 N SER A 124 -3.574 11.570 0.482 1.00 40.23 N ATOM 1220 CA SER A 124 -4.657 11.912 -0.424 1.00 3.04 C ATOM 1221 C SER A 124 -5.870 12.409 0.363 1.00 62.23 C ATOM 1222 O SER A 124 -6.675 13.194 -0.145 1.00 3.05 O ATOM 1223 CB SER A 124 -5.028 10.699 -1.281 1.00 44.32 C ATOM 1224 OG SER A 124 -6.005 11.023 -2.256 1.00 11.13 O ATOM 0 H SER A 124 -3.496 10.574 0.690 1.00 40.23 H new ATOM 0 HA SER A 124 -4.326 12.714 -1.084 1.00 3.04 H new ATOM 0 HB2 SER A 124 -4.135 10.316 -1.775 1.00 44.32 H new ATOM 0 HB3 SER A 124 -5.405 9.902 -0.640 1.00 44.32 H new ATOM 0 HG SER A 124 -5.789 10.571 -3.098 1.00 11.13 H new ATOM 1230 N PHE A 125 -5.990 11.967 1.612 1.00 42.21 N ATOM 1231 CA PHE A 125 -7.080 12.408 2.476 1.00 4.13 C ATOM 1232 C PHE A 125 -6.694 13.691 3.203 1.00 4.22 C ATOM 1233 O PHE A 125 -7.390 14.703 3.107 1.00 71.32 O ATOM 1234 CB PHE A 125 -7.453 11.331 3.503 1.00 44.30 C ATOM 1235 CG PHE A 125 -8.014 10.069 2.905 1.00 41.13 C ATOM 1236 CD1 PHE A 125 -9.288 10.044 2.350 1.00 15.21 C ATOM 1237 CD2 PHE A 125 -7.270 8.904 2.911 1.00 21.10 C ATOM 1238 CE1 PHE A 125 -9.803 8.875 1.817 1.00 3.02 C ATOM 1239 CE2 PHE A 125 -7.779 7.738 2.376 1.00 11.15 C ATOM 1240 CZ PHE A 125 -9.042 7.725 1.830 1.00 42.44 C ATOM 0 H PHE A 125 -5.347 11.305 2.047 1.00 42.21 H new ATOM 0 HA PHE A 125 -7.947 12.594 1.842 1.00 4.13 H new ATOM 0 HB2 PHE A 125 -6.567 11.080 4.086 1.00 44.30 H new ATOM 0 HB3 PHE A 125 -8.184 11.746 4.197 1.00 44.30 H new ATOM 0 HD1 PHE A 125 -9.882 10.946 2.334 1.00 15.21 H new ATOM 0 HD2 PHE A 125 -6.279 8.906 3.339 1.00 21.10 H new ATOM 0 HE1 PHE A 125 -10.796 8.864 1.393 1.00 3.02 H new ATOM 0 HE2 PHE A 125 -7.186 6.836 2.386 1.00 11.15 H new ATOM 0 HZ PHE A 125 -9.438 6.812 1.411 1.00 42.44 H new ATOM 1250 N ILE A 126 -5.572 13.647 3.913 1.00 63.45 N ATOM 1251 CA ILE A 126 -5.087 14.798 4.668 1.00 50.15 C ATOM 1252 C ILE A 126 -3.634 15.087 4.309 1.00 0.45 C ATOM 1253 O ILE A 126 -2.998 14.303 3.610 1.00 74.32 O ATOM 1254 CB ILE A 126 -5.204 14.611 6.205 1.00 5.44 C ATOM 1255 CG1 ILE A 126 -4.334 13.443 6.710 1.00 0.42 C ATOM 1256 CG2 ILE A 126 -6.660 14.414 6.611 1.00 54.35 C ATOM 1257 CD1 ILE A 126 -4.910 12.061 6.470 1.00 43.42 C ATOM 0 H ILE A 126 -4.977 12.821 3.982 1.00 63.45 H new ATOM 0 HA ILE A 126 -5.724 15.638 4.391 1.00 50.15 H new ATOM 0 HB ILE A 126 -4.830 15.521 6.675 1.00 5.44 H new ATOM 0 HG12 ILE A 126 -3.358 13.502 6.227 1.00 0.42 H new ATOM 0 HG13 ILE A 126 -4.168 13.570 7.780 1.00 0.42 H new ATOM 0 HG21 ILE A 126 -6.722 14.285 7.692 1.00 54.35 H new ATOM 0 HG22 ILE A 126 -7.241 15.288 6.316 1.00 54.35 H new ATOM 0 HG23 ILE A 126 -7.059 13.529 6.116 1.00 54.35 H new ATOM 0 HD11 ILE A 126 -4.225 11.308 6.860 1.00 43.42 H new ATOM 0 HD12 ILE A 126 -5.871 11.974 6.977 1.00 43.42 H new ATOM 0 HD13 ILE A 126 -5.049 11.905 5.400 1.00 43.42 H new