USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 103 TYR OH : rot 180:sc= 0.0338 USER MOD Set 1.2: A 124 SER OG : rot -152:sc= 0.0334 USER MOD Set 2.1: A 93 THR OG1 : rot 80:sc= 0.822 USER MOD Set 2.2: A 106 GLN : amide:sc= 1.13 X(o=1.9,f=1.9) USER MOD Single : A 64 ASN : amide:sc= -3.65! C(o=-3.6!,f=-1.1!) USER MOD Single : A 65 THR OG1 : rot 178:sc= -0.125 USER MOD Single : A 68 MET CE :methyl 144:sc= -0.456 (180deg=-1.48!) USER MOD Single : A 70 ASN : amide:sc= 0.701 K(o=0.7,f=-0.0034) USER MOD Single : A 74 HIS : no HD1:sc= -0.235 X(o=-0.24,f=-0.081) USER MOD Single : A 78 TYR OH : rot -175:sc= -3.3 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.697 K(o=-0.7,f=-1.6) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= -0.0215 X(o=-0.021,f=-0.5) USER MOD Single : A 95 SER OG : rot -170:sc= -0.0099 USER MOD Single : A 101 GLN : amide:sc= -1.55! K(o=-1.5!,f=-1) USER MOD Single : A 102 LYS NZ :NH3+ 154:sc= 0.891 (180deg=0.58) USER MOD Single : A 109 SER OG : rot -10:sc= 0.883 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00794) USER MOD Single : A 120 THR OG1 : rot 149:sc= 0.158 USER MOD ----------------------------------------------------------------- ATOM 279 N ASN A 64 2.337 1.920 11.399 1.00 2.23 N ATOM 280 CA ASN A 64 2.264 1.806 9.952 1.00 50.12 C ATOM 281 C ASN A 64 1.076 2.586 9.423 1.00 20.44 C ATOM 282 O ASN A 64 0.044 2.709 10.084 1.00 35.44 O ATOM 283 CB ASN A 64 2.180 0.338 9.513 1.00 54.25 C ATOM 284 CG ASN A 64 1.057 -0.438 10.186 1.00 31.14 C ATOM 285 OD1 ASN A 64 0.703 -0.185 11.335 1.00 42.52 O ATOM 286 ND2 ASN A 64 0.494 -1.398 9.474 1.00 2.23 N ATOM 0 HA ASN A 64 3.178 2.228 9.534 1.00 50.12 H new ATOM 0 HB2 ASN A 64 2.041 0.298 8.433 1.00 54.25 H new ATOM 0 HB3 ASN A 64 3.129 -0.152 9.730 1.00 54.25 H new ATOM 0 HD21 ASN A 64 -0.259 -1.956 9.876 1.00 2.23 H new ATOM 0 HD22 ASN A 64 0.813 -1.581 8.523 1.00 2.23 H new ATOM 293 N THR A 65 1.241 3.117 8.227 1.00 43.15 N ATOM 294 CA THR A 65 0.213 3.898 7.563 1.00 60.52 C ATOM 295 C THR A 65 -1.060 3.074 7.366 1.00 44.12 C ATOM 296 O THR A 65 -2.165 3.613 7.309 1.00 34.02 O ATOM 297 CB THR A 65 0.748 4.363 6.210 1.00 12.34 C ATOM 298 OG1 THR A 65 1.263 3.227 5.513 1.00 14.44 O ATOM 299 CG2 THR A 65 1.854 5.385 6.400 1.00 52.44 C ATOM 0 H THR A 65 2.099 3.018 7.684 1.00 43.15 H new ATOM 0 HA THR A 65 -0.039 4.758 8.184 1.00 60.52 H new ATOM 0 HB THR A 65 -0.057 4.827 5.640 1.00 12.34 H new ATOM 0 HG1 THR A 65 1.585 3.504 4.630 1.00 14.44 H new ATOM 0 HG21 THR A 65 2.224 5.706 5.426 1.00 52.44 H new ATOM 0 HG22 THR A 65 1.464 6.247 6.942 1.00 52.44 H new ATOM 0 HG23 THR A 65 2.669 4.937 6.968 1.00 52.44 H new ATOM 307 N VAL A 66 -0.877 1.762 7.272 1.00 70.33 N ATOM 308 CA VAL A 66 -1.981 0.812 7.165 1.00 13.54 C ATOM 309 C VAL A 66 -2.923 0.948 8.359 1.00 21.14 C ATOM 310 O VAL A 66 -4.145 0.881 8.221 1.00 40.20 O ATOM 311 CB VAL A 66 -1.446 -0.633 7.106 1.00 71.13 C ATOM 312 CG1 VAL A 66 -2.570 -1.629 6.849 1.00 10.45 C ATOM 313 CG2 VAL A 66 -0.353 -0.750 6.051 1.00 31.40 C ATOM 0 H VAL A 66 0.044 1.324 7.268 1.00 70.33 H new ATOM 0 HA VAL A 66 -2.527 1.034 6.248 1.00 13.54 H new ATOM 0 HB VAL A 66 -1.013 -0.877 8.076 1.00 71.13 H new ATOM 0 HG11 VAL A 66 -2.160 -2.638 6.813 1.00 10.45 H new ATOM 0 HG12 VAL A 66 -3.304 -1.564 7.652 1.00 10.45 H new ATOM 0 HG13 VAL A 66 -3.050 -1.398 5.898 1.00 10.45 H new ATOM 0 HG21 VAL A 66 0.015 -1.775 6.021 1.00 31.40 H new ATOM 0 HG22 VAL A 66 -0.758 -0.481 5.076 1.00 31.40 H new ATOM 0 HG23 VAL A 66 0.467 -0.077 6.301 1.00 31.40 H new ATOM 323 N ALA A 67 -2.345 1.160 9.533 1.00 20.40 N ATOM 324 CA ALA A 67 -3.123 1.334 10.746 1.00 23.53 C ATOM 325 C ALA A 67 -3.872 2.660 10.709 1.00 41.11 C ATOM 326 O ALA A 67 -5.025 2.747 11.132 1.00 70.40 O ATOM 327 CB ALA A 67 -2.215 1.258 11.963 1.00 4.53 C ATOM 0 H ALA A 67 -1.336 1.215 9.669 1.00 20.40 H new ATOM 0 HA ALA A 67 -3.858 0.532 10.814 1.00 23.53 H new ATOM 0 HB1 ALA A 67 -2.808 1.390 12.868 1.00 4.53 H new ATOM 0 HB2 ALA A 67 -1.723 0.286 11.990 1.00 4.53 H new ATOM 0 HB3 ALA A 67 -1.462 2.044 11.905 1.00 4.53 H new ATOM 333 N MET A 68 -3.215 3.687 10.171 1.00 1.35 N ATOM 334 CA MET A 68 -3.825 5.008 10.058 1.00 52.35 C ATOM 335 C MET A 68 -5.005 4.951 9.100 1.00 12.52 C ATOM 336 O MET A 68 -6.017 5.614 9.303 1.00 74.34 O ATOM 337 CB MET A 68 -2.818 6.044 9.552 1.00 25.23 C ATOM 338 CG MET A 68 -1.425 5.892 10.129 1.00 11.24 C ATOM 339 SD MET A 68 -0.378 7.322 9.805 1.00 60.33 S ATOM 340 CE MET A 68 -1.338 8.617 10.578 1.00 22.23 C ATOM 0 H MET A 68 -2.264 3.629 9.808 1.00 1.35 H new ATOM 0 HA MET A 68 -4.162 5.307 11.051 1.00 52.35 H new ATOM 0 HB2 MET A 68 -2.758 5.975 8.466 1.00 25.23 H new ATOM 0 HB3 MET A 68 -3.190 7.041 9.788 1.00 25.23 H new ATOM 0 HG2 MET A 68 -1.497 5.736 11.205 1.00 11.24 H new ATOM 0 HG3 MET A 68 -0.957 5.002 9.709 1.00 11.24 H new ATOM 0 HE1 MET A 68 -0.667 9.343 11.036 1.00 22.23 H new ATOM 0 HE2 MET A 68 -1.951 9.113 9.826 1.00 22.23 H new ATOM 0 HE3 MET A 68 -1.982 8.185 11.344 1.00 22.23 H new ATOM 350 N LEU A 69 -4.865 4.143 8.054 1.00 50.33 N ATOM 351 CA LEU A 69 -5.922 3.970 7.068 1.00 63.33 C ATOM 352 C LEU A 69 -7.167 3.366 7.701 1.00 62.54 C ATOM 353 O LEU A 69 -8.289 3.719 7.342 1.00 64.44 O ATOM 354 CB LEU A 69 -5.443 3.085 5.920 1.00 20.45 C ATOM 355 CG LEU A 69 -5.324 3.785 4.568 1.00 70.23 C ATOM 356 CD1 LEU A 69 -4.935 2.788 3.493 1.00 71.03 C ATOM 357 CD2 LEU A 69 -6.626 4.479 4.214 1.00 1.31 C ATOM 0 H LEU A 69 -4.025 3.596 7.868 1.00 50.33 H new ATOM 0 HA LEU A 69 -6.176 4.955 6.676 1.00 63.33 H new ATOM 0 HB2 LEU A 69 -4.470 2.670 6.183 1.00 20.45 H new ATOM 0 HB3 LEU A 69 -6.131 2.246 5.818 1.00 20.45 H new ATOM 0 HG LEU A 69 -4.542 4.542 4.633 1.00 70.23 H new ATOM 0 HD11 LEU A 69 -4.854 3.300 2.534 1.00 71.03 H new ATOM 0 HD12 LEU A 69 -3.976 2.336 3.746 1.00 71.03 H new ATOM 0 HD13 LEU A 69 -5.696 2.010 3.426 1.00 71.03 H new ATOM 0 HD21 LEU A 69 -6.524 4.973 3.248 1.00 1.31 H new ATOM 0 HD22 LEU A 69 -7.428 3.743 4.162 1.00 1.31 H new ATOM 0 HD23 LEU A 69 -6.862 5.220 4.977 1.00 1.31 H new ATOM 369 N ASN A 70 -6.962 2.478 8.665 1.00 60.04 N ATOM 370 CA ASN A 70 -8.072 1.836 9.361 1.00 31.13 C ATOM 371 C ASN A 70 -8.791 2.843 10.246 1.00 15.42 C ATOM 372 O ASN A 70 -9.969 2.688 10.564 1.00 52.33 O ATOM 373 CB ASN A 70 -7.577 0.660 10.207 1.00 42.31 C ATOM 374 CG ASN A 70 -7.431 -0.623 9.410 1.00 73.53 C ATOM 375 OD1 ASN A 70 -8.369 -1.419 9.321 1.00 22.23 O ATOM 376 ND2 ASN A 70 -6.263 -0.839 8.826 1.00 72.25 N ATOM 0 H ASN A 70 -6.038 2.185 8.983 1.00 60.04 H new ATOM 0 HA ASN A 70 -8.768 1.456 8.613 1.00 31.13 H new ATOM 0 HB2 ASN A 70 -6.615 0.918 10.650 1.00 42.31 H new ATOM 0 HB3 ASN A 70 -8.272 0.493 11.030 1.00 42.31 H new ATOM 0 HD21 ASN A 70 -6.115 -1.687 8.279 1.00 72.25 H new ATOM 0 HD22 ASN A 70 -5.511 -0.157 8.922 1.00 72.25 H new ATOM 383 N GLU A 71 -8.065 3.876 10.630 1.00 55.31 N ATOM 384 CA GLU A 71 -8.615 4.950 11.436 1.00 53.03 C ATOM 385 C GLU A 71 -9.349 5.955 10.564 1.00 60.43 C ATOM 386 O GLU A 71 -10.258 6.642 11.025 1.00 55.11 O ATOM 387 CB GLU A 71 -7.487 5.638 12.196 1.00 35.22 C ATOM 388 CG GLU A 71 -6.748 4.699 13.128 1.00 4.33 C ATOM 389 CD GLU A 71 -7.497 4.451 14.424 1.00 54.14 C ATOM 390 OE1 GLU A 71 -8.724 4.210 14.376 1.00 50.31 O ATOM 391 OE2 GLU A 71 -6.857 4.480 15.496 1.00 52.32 O ATOM 0 H GLU A 71 -7.080 3.994 10.393 1.00 55.31 H new ATOM 0 HA GLU A 71 -9.330 4.531 12.145 1.00 53.03 H new ATOM 0 HB2 GLU A 71 -6.782 6.064 11.483 1.00 35.22 H new ATOM 0 HB3 GLU A 71 -7.897 6.467 12.773 1.00 35.22 H new ATOM 0 HG2 GLU A 71 -6.581 3.748 12.622 1.00 4.33 H new ATOM 0 HG3 GLU A 71 -5.767 5.116 13.354 1.00 4.33 H new ATOM 398 N LEU A 72 -8.955 6.035 9.301 1.00 30.21 N ATOM 399 CA LEU A 72 -9.544 6.994 8.382 1.00 50.33 C ATOM 400 C LEU A 72 -10.751 6.409 7.656 1.00 71.13 C ATOM 401 O LEU A 72 -11.876 6.863 7.851 1.00 54.11 O ATOM 402 CB LEU A 72 -8.508 7.469 7.359 1.00 62.22 C ATOM 403 CG LEU A 72 -7.314 8.227 7.939 1.00 13.41 C ATOM 404 CD1 LEU A 72 -6.376 8.660 6.826 1.00 55.32 C ATOM 405 CD2 LEU A 72 -7.784 9.431 8.741 1.00 50.51 C ATOM 0 H LEU A 72 -8.230 5.447 8.891 1.00 30.21 H new ATOM 0 HA LEU A 72 -9.881 7.844 8.975 1.00 50.33 H new ATOM 0 HB2 LEU A 72 -8.136 6.601 6.814 1.00 62.22 H new ATOM 0 HB3 LEU A 72 -9.007 8.111 6.633 1.00 62.22 H new ATOM 0 HG LEU A 72 -6.772 7.561 8.610 1.00 13.41 H new ATOM 0 HD11 LEU A 72 -5.530 9.199 7.252 1.00 55.32 H new ATOM 0 HD12 LEU A 72 -6.015 7.781 6.292 1.00 55.32 H new ATOM 0 HD13 LEU A 72 -6.909 9.311 6.134 1.00 55.32 H new ATOM 0 HD21 LEU A 72 -6.920 9.958 9.146 1.00 50.51 H new ATOM 0 HD22 LEU A 72 -8.348 10.102 8.093 1.00 50.51 H new ATOM 0 HD23 LEU A 72 -8.422 9.097 9.559 1.00 50.51 H new ATOM 417 N ARG A 73 -10.521 5.400 6.825 1.00 32.32 N ATOM 418 CA ARG A 73 -11.564 4.874 5.967 1.00 31.55 C ATOM 419 C ARG A 73 -11.441 3.361 5.837 1.00 74.13 C ATOM 420 O ARG A 73 -10.434 2.857 5.344 1.00 45.20 O ATOM 421 CB ARG A 73 -11.451 5.519 4.584 1.00 52.03 C ATOM 422 CG ARG A 73 -12.571 5.163 3.628 1.00 33.10 C ATOM 423 CD ARG A 73 -13.902 5.755 4.059 1.00 74.43 C ATOM 424 NE ARG A 73 -14.834 5.840 2.937 1.00 64.20 N ATOM 425 CZ ARG A 73 -16.111 5.466 2.975 1.00 41.52 C ATOM 426 NH1 ARG A 73 -16.650 4.997 4.092 1.00 31.33 N ATOM 427 NH2 ARG A 73 -16.850 5.588 1.882 1.00 41.45 N ATOM 0 H ARG A 73 -9.619 4.932 6.730 1.00 32.32 H new ATOM 0 HA ARG A 73 -12.534 5.105 6.408 1.00 31.55 H new ATOM 0 HB2 ARG A 73 -11.424 6.602 4.704 1.00 52.03 H new ATOM 0 HB3 ARG A 73 -10.502 5.224 4.137 1.00 52.03 H new ATOM 0 HG2 ARG A 73 -12.322 5.522 2.629 1.00 33.10 H new ATOM 0 HG3 ARG A 73 -12.661 4.079 3.564 1.00 33.10 H new ATOM 0 HD2 ARG A 73 -14.336 5.142 4.849 1.00 74.43 H new ATOM 0 HD3 ARG A 73 -13.742 6.749 4.478 1.00 74.43 H new ATOM 0 HE ARG A 73 -14.479 6.215 2.057 1.00 64.20 H new ATOM 0 HH11 ARG A 73 -16.085 4.919 4.937 1.00 31.33 H new ATOM 0 HH12 ARG A 73 -17.630 4.714 4.106 1.00 31.33 H new ATOM 0 HH21 ARG A 73 -16.439 5.964 1.028 1.00 41.45 H new ATOM 0 HH22 ARG A 73 -17.830 5.306 1.895 1.00 41.45 H new ATOM 441 N HIS A 74 -12.459 2.645 6.295 1.00 21.24 N ATOM 442 CA HIS A 74 -12.513 1.202 6.105 1.00 62.11 C ATOM 443 C HIS A 74 -12.806 0.887 4.644 1.00 20.31 C ATOM 444 O HIS A 74 -13.292 1.745 3.902 1.00 74.12 O ATOM 445 CB HIS A 74 -13.558 0.549 7.023 1.00 31.53 C ATOM 446 CG HIS A 74 -14.938 1.129 6.915 1.00 61.24 C ATOM 447 ND1 HIS A 74 -15.557 1.811 7.935 1.00 51.14 N ATOM 448 CD2 HIS A 74 -15.824 1.109 5.886 1.00 12.13 C ATOM 449 CE1 HIS A 74 -16.771 2.179 7.509 1.00 75.34 C ATOM 450 NE2 HIS A 74 -16.983 1.778 6.271 1.00 0.14 N ATOM 0 H HIS A 74 -13.255 3.037 6.798 1.00 21.24 H new ATOM 0 HA HIS A 74 -11.542 0.785 6.374 1.00 62.11 H new ATOM 0 HB2 HIS A 74 -13.607 -0.516 6.795 1.00 31.53 H new ATOM 0 HB3 HIS A 74 -13.221 0.638 8.056 1.00 31.53 H new ATOM 0 HD2 HIS A 74 -15.657 0.648 4.924 1.00 12.13 H new ATOM 0 HE1 HIS A 74 -17.484 2.732 8.102 1.00 75.34 H new ATOM 0 HE2 HIS A 74 -17.822 1.927 5.711 1.00 0.14 H new ATOM 458 N GLY A 75 -12.517 -0.334 4.229 1.00 63.52 N ATOM 459 CA GLY A 75 -12.644 -0.669 2.836 1.00 44.45 C ATOM 460 C GLY A 75 -11.349 -0.411 2.112 1.00 1.13 C ATOM 461 O GLY A 75 -11.332 0.179 1.034 1.00 71.31 O ATOM 0 H GLY A 75 -12.199 -1.093 4.831 1.00 63.52 H new ATOM 0 HA2 GLY A 75 -12.923 -1.717 2.732 1.00 44.45 H new ATOM 0 HA3 GLY A 75 -13.443 -0.080 2.386 1.00 44.45 H new ATOM 465 N LEU A 76 -10.262 -0.827 2.745 1.00 42.14 N ATOM 466 CA LEU A 76 -8.927 -0.673 2.197 1.00 0.43 C ATOM 467 C LEU A 76 -8.369 -2.034 1.799 1.00 74.34 C ATOM 468 O LEU A 76 -7.820 -2.768 2.621 1.00 73.12 O ATOM 469 CB LEU A 76 -7.996 0.027 3.205 1.00 55.30 C ATOM 470 CG LEU A 76 -7.924 -0.589 4.615 1.00 75.13 C ATOM 471 CD1 LEU A 76 -6.649 -0.161 5.315 1.00 60.21 C ATOM 472 CD2 LEU A 76 -9.123 -0.178 5.455 1.00 3.52 C ATOM 0 H LEU A 76 -10.284 -1.283 3.657 1.00 42.14 H new ATOM 0 HA LEU A 76 -8.985 -0.045 1.308 1.00 0.43 H new ATOM 0 HB2 LEU A 76 -6.989 0.041 2.787 1.00 55.30 H new ATOM 0 HB3 LEU A 76 -8.316 1.065 3.302 1.00 55.30 H new ATOM 0 HG LEU A 76 -7.930 -1.673 4.503 1.00 75.13 H new ATOM 0 HD11 LEU A 76 -6.614 -0.605 6.310 1.00 60.21 H new ATOM 0 HD12 LEU A 76 -5.787 -0.495 4.738 1.00 60.21 H new ATOM 0 HD13 LEU A 76 -6.628 0.925 5.401 1.00 60.21 H new ATOM 0 HD21 LEU A 76 -9.045 -0.628 6.445 1.00 3.52 H new ATOM 0 HD22 LEU A 76 -9.146 0.908 5.550 1.00 3.52 H new ATOM 0 HD23 LEU A 76 -10.039 -0.519 4.973 1.00 3.52 H new ATOM 484 N ILE A 77 -8.536 -2.381 0.538 1.00 20.44 N ATOM 485 CA ILE A 77 -8.126 -3.687 0.051 1.00 1.41 C ATOM 486 C ILE A 77 -6.733 -3.621 -0.562 1.00 1.55 C ATOM 487 O ILE A 77 -6.541 -3.018 -1.619 1.00 55.32 O ATOM 488 CB ILE A 77 -9.117 -4.245 -0.997 1.00 31.41 C ATOM 489 CG1 ILE A 77 -10.545 -4.292 -0.437 1.00 4.20 C ATOM 490 CG2 ILE A 77 -8.688 -5.631 -1.456 1.00 23.23 C ATOM 491 CD1 ILE A 77 -11.321 -3.002 -0.613 1.00 30.12 C ATOM 0 H ILE A 77 -8.953 -1.777 -0.170 1.00 20.44 H new ATOM 0 HA ILE A 77 -8.116 -4.358 0.910 1.00 1.41 H new ATOM 0 HB ILE A 77 -9.108 -3.573 -1.855 1.00 31.41 H new ATOM 0 HG12 ILE A 77 -11.089 -5.100 -0.926 1.00 4.20 H new ATOM 0 HG13 ILE A 77 -10.500 -4.534 0.625 1.00 4.20 H new ATOM 0 HG21 ILE A 77 -9.398 -6.006 -2.193 1.00 23.23 H new ATOM 0 HG22 ILE A 77 -7.696 -5.575 -1.904 1.00 23.23 H new ATOM 0 HG23 ILE A 77 -8.663 -6.306 -0.600 1.00 23.23 H new ATOM 0 HD11 ILE A 77 -12.319 -3.118 -0.191 1.00 30.12 H new ATOM 0 HD12 ILE A 77 -10.802 -2.192 -0.100 1.00 30.12 H new ATOM 0 HD13 ILE A 77 -11.400 -2.767 -1.674 1.00 30.12 H new ATOM 503 N TYR A 78 -5.765 -4.226 0.118 1.00 2.35 N ATOM 504 CA TYR A 78 -4.402 -4.308 -0.392 1.00 64.22 C ATOM 505 C TYR A 78 -4.230 -5.563 -1.231 1.00 35.11 C ATOM 506 O TYR A 78 -4.572 -6.662 -0.791 1.00 40.15 O ATOM 507 CB TYR A 78 -3.382 -4.343 0.748 1.00 52.13 C ATOM 508 CG TYR A 78 -3.413 -3.147 1.667 1.00 44.25 C ATOM 509 CD1 TYR A 78 -2.633 -2.028 1.408 1.00 5.01 C ATOM 510 CD2 TYR A 78 -4.204 -3.145 2.806 1.00 63.44 C ATOM 511 CE1 TYR A 78 -2.638 -0.943 2.261 1.00 45.41 C ATOM 512 CE2 TYR A 78 -4.218 -2.064 3.661 1.00 32.13 C ATOM 513 CZ TYR A 78 -3.435 -0.966 3.383 1.00 35.05 C ATOM 514 OH TYR A 78 -3.440 0.106 4.239 1.00 3.12 O ATOM 0 H TYR A 78 -5.900 -4.668 1.027 1.00 2.35 H new ATOM 0 HA TYR A 78 -4.228 -3.420 -1.000 1.00 64.22 H new ATOM 0 HB2 TYR A 78 -3.552 -5.242 1.340 1.00 52.13 H new ATOM 0 HB3 TYR A 78 -2.383 -4.428 0.320 1.00 52.13 H new ATOM 0 HD1 TYR A 78 -2.012 -2.006 0.525 1.00 5.01 H new ATOM 0 HD2 TYR A 78 -4.819 -4.005 3.027 1.00 63.44 H new ATOM 0 HE1 TYR A 78 -2.021 -0.082 2.050 1.00 45.41 H new ATOM 0 HE2 TYR A 78 -4.840 -2.078 4.544 1.00 32.13 H new ATOM 0 HH TYR A 78 -3.994 -0.102 5.020 1.00 3.12 H new ATOM 524 N LYS A 79 -3.699 -5.400 -2.428 1.00 24.22 N ATOM 525 CA LYS A 79 -3.400 -6.535 -3.288 1.00 34.22 C ATOM 526 C LYS A 79 -2.067 -6.322 -3.998 1.00 4.10 C ATOM 527 O LYS A 79 -1.716 -5.197 -4.345 1.00 12.31 O ATOM 528 CB LYS A 79 -4.532 -6.749 -4.305 1.00 33.33 C ATOM 529 CG LYS A 79 -4.773 -5.562 -5.227 1.00 34.44 C ATOM 530 CD LYS A 79 -6.014 -5.753 -6.091 1.00 1.14 C ATOM 531 CE LYS A 79 -7.282 -5.810 -5.252 1.00 45.33 C ATOM 532 NZ LYS A 79 -8.497 -5.963 -6.095 1.00 20.12 N ATOM 0 H LYS A 79 -3.465 -4.492 -2.830 1.00 24.22 H new ATOM 0 HA LYS A 79 -3.322 -7.431 -2.672 1.00 34.22 H new ATOM 0 HB2 LYS A 79 -4.300 -7.625 -4.911 1.00 33.33 H new ATOM 0 HB3 LYS A 79 -5.453 -6.969 -3.766 1.00 33.33 H new ATOM 0 HG2 LYS A 79 -4.882 -4.656 -4.631 1.00 34.44 H new ATOM 0 HG3 LYS A 79 -3.903 -5.419 -5.868 1.00 34.44 H new ATOM 0 HD2 LYS A 79 -6.088 -4.934 -6.807 1.00 1.14 H new ATOM 0 HD3 LYS A 79 -5.918 -6.673 -6.668 1.00 1.14 H new ATOM 0 HE2 LYS A 79 -7.218 -6.644 -4.553 1.00 45.33 H new ATOM 0 HE3 LYS A 79 -7.365 -4.901 -4.657 1.00 45.33 H new ATOM 0 HZ1 LYS A 79 -9.340 -5.998 -5.486 1.00 20.12 H new ATOM 0 HZ2 LYS A 79 -8.573 -5.155 -6.745 1.00 20.12 H new ATOM 0 HZ3 LYS A 79 -8.430 -6.844 -6.644 1.00 20.12 H new ATOM 546 N LEU A 80 -1.311 -7.390 -4.183 1.00 24.14 N ATOM 547 CA LEU A 80 -0.045 -7.300 -4.892 1.00 34.04 C ATOM 548 C LEU A 80 -0.301 -7.350 -6.390 1.00 22.50 C ATOM 549 O LEU A 80 -0.850 -8.331 -6.899 1.00 35.22 O ATOM 550 CB LEU A 80 0.890 -8.442 -4.484 1.00 1.41 C ATOM 551 CG LEU A 80 2.290 -8.392 -5.104 1.00 4.45 C ATOM 552 CD1 LEU A 80 3.079 -7.217 -4.548 1.00 41.25 C ATOM 553 CD2 LEU A 80 3.028 -9.699 -4.859 1.00 72.13 C ATOM 0 H LEU A 80 -1.549 -8.326 -3.854 1.00 24.14 H new ATOM 0 HA LEU A 80 0.436 -6.357 -4.633 1.00 34.04 H new ATOM 0 HB2 LEU A 80 0.990 -8.438 -3.399 1.00 1.41 H new ATOM 0 HB3 LEU A 80 0.423 -9.388 -4.757 1.00 1.41 H new ATOM 0 HG LEU A 80 2.186 -8.254 -6.180 1.00 4.45 H new ATOM 0 HD11 LEU A 80 4.071 -7.198 -5.000 1.00 41.25 H new ATOM 0 HD12 LEU A 80 2.558 -6.288 -4.777 1.00 41.25 H new ATOM 0 HD13 LEU A 80 3.175 -7.322 -3.467 1.00 41.25 H new ATOM 0 HD21 LEU A 80 4.021 -9.646 -5.306 1.00 72.13 H new ATOM 0 HD22 LEU A 80 3.122 -9.868 -3.786 1.00 72.13 H new ATOM 0 HD23 LEU A 80 2.471 -10.521 -5.309 1.00 72.13 H new ATOM 565 N GLU A 81 0.072 -6.294 -7.095 1.00 11.04 N ATOM 566 CA GLU A 81 -0.164 -6.257 -8.527 1.00 63.14 C ATOM 567 C GLU A 81 1.121 -6.456 -9.322 1.00 15.40 C ATOM 568 O GLU A 81 1.095 -7.008 -10.421 1.00 61.22 O ATOM 569 CB GLU A 81 -0.874 -4.968 -8.951 1.00 70.25 C ATOM 570 CG GLU A 81 -0.168 -3.674 -8.582 1.00 5.34 C ATOM 571 CD GLU A 81 -0.782 -2.493 -9.314 1.00 73.23 C ATOM 572 OE1 GLU A 81 -1.837 -1.996 -8.873 1.00 15.45 O ATOM 573 OE2 GLU A 81 -0.244 -2.089 -10.363 1.00 22.43 O ATOM 0 H GLU A 81 0.530 -5.468 -6.709 1.00 11.04 H new ATOM 0 HA GLU A 81 -0.825 -7.093 -8.756 1.00 63.14 H new ATOM 0 HB2 GLU A 81 -1.012 -4.990 -10.032 1.00 70.25 H new ATOM 0 HB3 GLU A 81 -1.868 -4.958 -8.503 1.00 70.25 H new ATOM 0 HG2 GLU A 81 -0.233 -3.514 -7.506 1.00 5.34 H new ATOM 0 HG3 GLU A 81 0.891 -3.750 -8.829 1.00 5.34 H new ATOM 580 N SER A 82 2.241 -6.025 -8.766 1.00 0.51 N ATOM 581 CA SER A 82 3.522 -6.165 -9.442 1.00 74.34 C ATOM 582 C SER A 82 4.613 -6.563 -8.449 1.00 74.55 C ATOM 583 O SER A 82 4.576 -6.170 -7.282 1.00 54.35 O ATOM 584 CB SER A 82 3.901 -4.858 -10.152 1.00 50.32 C ATOM 585 OG SER A 82 2.919 -4.474 -11.107 1.00 44.35 O ATOM 0 H SER A 82 2.290 -5.576 -7.851 1.00 0.51 H new ATOM 0 HA SER A 82 3.430 -6.953 -10.189 1.00 74.34 H new ATOM 0 HB2 SER A 82 4.021 -4.065 -9.414 1.00 50.32 H new ATOM 0 HB3 SER A 82 4.864 -4.980 -10.649 1.00 50.32 H new ATOM 0 HG SER A 82 3.192 -3.637 -11.538 1.00 44.35 H new ATOM 591 N GLN A 83 5.566 -7.361 -8.911 1.00 45.51 N ATOM 592 CA GLN A 83 6.682 -7.786 -8.077 1.00 31.25 C ATOM 593 C GLN A 83 7.928 -7.977 -8.940 1.00 43.43 C ATOM 594 O GLN A 83 7.907 -8.731 -9.914 1.00 14.00 O ATOM 595 CB GLN A 83 6.320 -9.085 -7.338 1.00 15.40 C ATOM 596 CG GLN A 83 7.257 -9.435 -6.189 1.00 73.23 C ATOM 597 CD GLN A 83 8.589 -10.009 -6.635 1.00 1.21 C ATOM 598 OE1 GLN A 83 8.680 -10.699 -7.652 1.00 43.23 O ATOM 599 NE2 GLN A 83 9.632 -9.716 -5.879 1.00 5.21 N ATOM 0 H GLN A 83 5.588 -7.728 -9.862 1.00 45.51 H new ATOM 0 HA GLN A 83 6.893 -7.018 -7.333 1.00 31.25 H new ATOM 0 HB2 GLN A 83 5.305 -8.998 -6.950 1.00 15.40 H new ATOM 0 HB3 GLN A 83 6.318 -9.908 -8.053 1.00 15.40 H new ATOM 0 HG2 GLN A 83 7.439 -8.539 -5.596 1.00 73.23 H new ATOM 0 HG3 GLN A 83 6.763 -10.155 -5.536 1.00 73.23 H new ATOM 0 HE21 GLN A 83 9.512 -9.141 -5.045 1.00 5.21 H new ATOM 0 HE22 GLN A 83 10.557 -10.065 -6.129 1.00 5.21 H new ATOM 608 N THR A 84 9.004 -7.284 -8.581 1.00 4.45 N ATOM 609 CA THR A 84 10.259 -7.351 -9.320 1.00 11.44 C ATOM 610 C THR A 84 11.449 -7.270 -8.364 1.00 51.34 C ATOM 611 O THR A 84 11.283 -7.402 -7.152 1.00 41.20 O ATOM 612 CB THR A 84 10.357 -6.208 -10.354 1.00 3.11 C ATOM 613 OG1 THR A 84 10.015 -4.958 -9.740 1.00 25.53 O ATOM 614 CG2 THR A 84 9.445 -6.461 -11.542 1.00 34.15 C ATOM 0 H THR A 84 9.030 -6.663 -7.773 1.00 4.45 H new ATOM 0 HA THR A 84 10.280 -8.305 -9.846 1.00 11.44 H new ATOM 0 HB THR A 84 11.385 -6.168 -10.714 1.00 3.11 H new ATOM 0 HG1 THR A 84 10.082 -4.239 -10.403 1.00 25.53 H new ATOM 0 HG21 THR A 84 9.536 -5.639 -12.252 1.00 34.15 H new ATOM 0 HG22 THR A 84 9.731 -7.394 -12.028 1.00 34.15 H new ATOM 0 HG23 THR A 84 8.413 -6.532 -11.200 1.00 34.15 H new ATOM 622 N GLY A 85 12.644 -7.076 -8.909 1.00 31.40 N ATOM 623 CA GLY A 85 13.819 -6.884 -8.081 1.00 1.34 C ATOM 624 C GLY A 85 14.557 -8.176 -7.789 1.00 1.21 C ATOM 625 O GLY A 85 14.152 -9.248 -8.250 1.00 60.24 O ATOM 0 H GLY A 85 12.820 -7.048 -9.913 1.00 31.40 H new ATOM 0 HA2 GLY A 85 14.497 -6.189 -8.577 1.00 1.34 H new ATOM 0 HA3 GLY A 85 13.522 -6.421 -7.140 1.00 1.34 H new ATOM 629 N PRO A 86 15.659 -8.092 -7.029 1.00 64.03 N ATOM 630 CA PRO A 86 16.445 -9.258 -6.610 1.00 63.43 C ATOM 631 C PRO A 86 15.718 -10.104 -5.568 1.00 63.52 C ATOM 632 O PRO A 86 14.508 -9.996 -5.406 1.00 45.13 O ATOM 633 CB PRO A 86 17.709 -8.635 -6.014 1.00 12.23 C ATOM 634 CG PRO A 86 17.293 -7.282 -5.567 1.00 52.52 C ATOM 635 CD PRO A 86 16.235 -6.831 -6.532 1.00 3.13 C ATOM 0 HA PRO A 86 16.641 -9.940 -7.438 1.00 63.43 H new ATOM 0 HB2 PRO A 86 18.087 -9.228 -5.181 1.00 12.23 H new ATOM 0 HB3 PRO A 86 18.508 -8.579 -6.753 1.00 12.23 H new ATOM 0 HG2 PRO A 86 16.905 -7.310 -4.549 1.00 52.52 H new ATOM 0 HG3 PRO A 86 18.139 -6.595 -5.567 1.00 52.52 H new ATOM 0 HD2 PRO A 86 15.483 -6.212 -6.042 1.00 3.13 H new ATOM 0 HD3 PRO A 86 16.658 -6.237 -7.342 1.00 3.13 H new ATOM 643 N VAL A 87 16.447 -10.970 -4.880 1.00 50.53 N ATOM 644 CA VAL A 87 15.848 -11.770 -3.820 1.00 51.11 C ATOM 645 C VAL A 87 16.244 -11.237 -2.452 1.00 13.03 C ATOM 646 O VAL A 87 15.534 -11.437 -1.466 1.00 13.25 O ATOM 647 CB VAL A 87 16.228 -13.263 -3.931 1.00 20.20 C ATOM 648 CG1 VAL A 87 15.711 -13.840 -5.237 1.00 0.44 C ATOM 649 CG2 VAL A 87 17.733 -13.461 -3.815 1.00 72.51 C ATOM 0 H VAL A 87 17.442 -11.136 -5.033 1.00 50.53 H new ATOM 0 HA VAL A 87 14.767 -11.691 -3.938 1.00 51.11 H new ATOM 0 HB VAL A 87 15.760 -13.794 -3.102 1.00 20.20 H new ATOM 0 HG11 VAL A 87 15.985 -14.893 -5.303 1.00 0.44 H new ATOM 0 HG12 VAL A 87 14.626 -13.745 -5.273 1.00 0.44 H new ATOM 0 HG13 VAL A 87 16.150 -13.297 -6.074 1.00 0.44 H new ATOM 0 HG21 VAL A 87 17.968 -14.522 -3.897 1.00 72.51 H new ATOM 0 HG22 VAL A 87 18.234 -12.916 -4.614 1.00 72.51 H new ATOM 0 HG23 VAL A 87 18.076 -13.087 -2.850 1.00 72.51 H new ATOM 659 N HIS A 88 17.370 -10.538 -2.401 1.00 31.40 N ATOM 660 CA HIS A 88 17.854 -9.974 -1.149 1.00 53.11 C ATOM 661 C HIS A 88 17.173 -8.637 -0.865 1.00 45.21 C ATOM 662 O HIS A 88 17.042 -8.231 0.288 1.00 51.33 O ATOM 663 CB HIS A 88 19.383 -9.804 -1.185 1.00 52.14 C ATOM 664 CG HIS A 88 19.870 -8.764 -2.151 1.00 44.33 C ATOM 665 ND1 HIS A 88 20.143 -9.007 -3.479 1.00 35.33 N ATOM 666 CD2 HIS A 88 20.127 -7.447 -1.954 1.00 25.03 C ATOM 667 CE1 HIS A 88 20.544 -7.856 -4.035 1.00 62.32 C ATOM 668 NE2 HIS A 88 20.554 -6.878 -3.148 1.00 13.32 N ATOM 0 H HIS A 88 17.963 -10.349 -3.209 1.00 31.40 H new ATOM 0 HA HIS A 88 17.605 -10.665 -0.344 1.00 53.11 H new ATOM 0 HB2 HIS A 88 19.731 -9.544 -0.185 1.00 52.14 H new ATOM 0 HB3 HIS A 88 19.837 -10.761 -1.442 1.00 52.14 H new ATOM 0 HD2 HIS A 88 20.017 -6.923 -1.016 1.00 25.03 H new ATOM 0 HE1 HIS A 88 20.822 -7.743 -5.072 1.00 62.32 H new ATOM 0 HE2 HIS A 88 20.820 -5.906 -3.306 1.00 13.32 H new ATOM 676 N ALA A 89 16.736 -7.959 -1.922 1.00 73.25 N ATOM 677 CA ALA A 89 16.054 -6.675 -1.770 1.00 71.21 C ATOM 678 C ALA A 89 15.165 -6.394 -2.972 1.00 73.24 C ATOM 679 O ALA A 89 15.464 -5.522 -3.788 1.00 33.33 O ATOM 680 CB ALA A 89 17.059 -5.546 -1.568 1.00 61.43 C ATOM 0 H ALA A 89 16.840 -8.273 -2.887 1.00 73.25 H new ATOM 0 HA ALA A 89 15.423 -6.729 -0.883 1.00 71.21 H new ATOM 0 HB1 ALA A 89 16.527 -4.601 -1.457 1.00 61.43 H new ATOM 0 HB2 ALA A 89 17.647 -5.739 -0.671 1.00 61.43 H new ATOM 0 HB3 ALA A 89 17.722 -5.490 -2.431 1.00 61.43 H new ATOM 686 N PRO A 90 14.063 -7.142 -3.102 1.00 32.05 N ATOM 687 CA PRO A 90 13.162 -7.026 -4.241 1.00 4.40 C ATOM 688 C PRO A 90 12.259 -5.810 -4.137 1.00 63.01 C ATOM 689 O PRO A 90 12.304 -5.064 -3.157 1.00 32.23 O ATOM 690 CB PRO A 90 12.317 -8.306 -4.184 1.00 54.14 C ATOM 691 CG PRO A 90 12.798 -9.089 -3.000 1.00 54.24 C ATOM 692 CD PRO A 90 13.589 -8.144 -2.142 1.00 14.11 C ATOM 0 HA PRO A 90 13.715 -6.908 -5.173 1.00 4.40 H new ATOM 0 HB2 PRO A 90 11.258 -8.066 -4.085 1.00 54.14 H new ATOM 0 HB3 PRO A 90 12.429 -8.884 -5.101 1.00 54.14 H new ATOM 0 HG2 PRO A 90 11.957 -9.503 -2.444 1.00 54.24 H new ATOM 0 HG3 PRO A 90 13.415 -9.930 -3.318 1.00 54.24 H new ATOM 0 HD2 PRO A 90 12.973 -7.696 -1.362 1.00 14.11 H new ATOM 0 HD3 PRO A 90 14.417 -8.648 -1.644 1.00 14.11 H new ATOM 700 N LEU A 91 11.436 -5.618 -5.148 1.00 71.30 N ATOM 701 CA LEU A 91 10.456 -4.556 -5.129 1.00 43.42 C ATOM 702 C LEU A 91 9.061 -5.133 -5.284 1.00 64.04 C ATOM 703 O LEU A 91 8.796 -5.939 -6.176 1.00 20.21 O ATOM 704 CB LEU A 91 10.708 -3.533 -6.228 1.00 43.40 C ATOM 705 CG LEU A 91 9.797 -2.309 -6.156 1.00 51.54 C ATOM 706 CD1 LEU A 91 10.238 -1.374 -5.040 1.00 72.00 C ATOM 707 CD2 LEU A 91 9.762 -1.585 -7.484 1.00 62.23 C ATOM 0 H LEU A 91 11.428 -6.187 -5.995 1.00 71.30 H new ATOM 0 HA LEU A 91 10.543 -4.048 -4.169 1.00 43.42 H new ATOM 0 HB2 LEU A 91 11.746 -3.205 -6.174 1.00 43.40 H new ATOM 0 HB3 LEU A 91 10.576 -4.015 -7.197 1.00 43.40 H new ATOM 0 HG LEU A 91 8.786 -2.651 -5.932 1.00 51.54 H new ATOM 0 HD11 LEU A 91 9.575 -0.509 -5.007 1.00 72.00 H new ATOM 0 HD12 LEU A 91 10.196 -1.900 -4.086 1.00 72.00 H new ATOM 0 HD13 LEU A 91 11.259 -1.042 -5.226 1.00 72.00 H new ATOM 0 HD21 LEU A 91 9.107 -0.717 -7.408 1.00 62.23 H new ATOM 0 HD22 LEU A 91 10.768 -1.258 -7.747 1.00 62.23 H new ATOM 0 HD23 LEU A 91 9.386 -2.257 -8.255 1.00 62.23 H new ATOM 719 N PHE A 92 8.181 -4.712 -4.409 1.00 63.13 N ATOM 720 CA PHE A 92 6.813 -5.181 -4.397 1.00 55.20 C ATOM 721 C PHE A 92 5.881 -4.007 -4.637 1.00 22.42 C ATOM 722 O PHE A 92 6.096 -2.925 -4.094 1.00 33.43 O ATOM 723 CB PHE A 92 6.500 -5.847 -3.054 1.00 52.51 C ATOM 724 CG PHE A 92 7.226 -7.147 -2.842 1.00 73.20 C ATOM 725 CD1 PHE A 92 8.595 -7.170 -2.638 1.00 33.23 C ATOM 726 CD2 PHE A 92 6.533 -8.344 -2.830 1.00 52.11 C ATOM 727 CE1 PHE A 92 9.261 -8.362 -2.434 1.00 54.35 C ATOM 728 CE2 PHE A 92 7.193 -9.543 -2.627 1.00 44.12 C ATOM 729 CZ PHE A 92 8.559 -9.551 -2.427 1.00 10.24 C ATOM 0 H PHE A 92 8.393 -4.031 -3.680 1.00 63.13 H new ATOM 0 HA PHE A 92 6.671 -5.918 -5.187 1.00 55.20 H new ATOM 0 HB2 PHE A 92 6.759 -5.160 -2.248 1.00 52.51 H new ATOM 0 HB3 PHE A 92 5.427 -6.025 -2.988 1.00 52.51 H new ATOM 0 HD1 PHE A 92 9.149 -6.243 -2.638 1.00 33.23 H new ATOM 0 HD2 PHE A 92 5.464 -8.343 -2.981 1.00 52.11 H new ATOM 0 HE1 PHE A 92 10.330 -8.364 -2.280 1.00 54.35 H new ATOM 0 HE2 PHE A 92 6.641 -10.471 -2.625 1.00 44.12 H new ATOM 0 HZ PHE A 92 9.077 -10.485 -2.266 1.00 10.24 H new ATOM 739 N THR A 93 4.870 -4.209 -5.458 1.00 11.22 N ATOM 740 CA THR A 93 3.939 -3.152 -5.781 1.00 4.21 C ATOM 741 C THR A 93 2.543 -3.519 -5.302 1.00 40.22 C ATOM 742 O THR A 93 1.859 -4.353 -5.904 1.00 33.22 O ATOM 743 CB THR A 93 3.929 -2.888 -7.291 1.00 35.24 C ATOM 744 OG1 THR A 93 5.280 -2.852 -7.771 1.00 12.54 O ATOM 745 CG2 THR A 93 3.241 -1.570 -7.608 1.00 45.45 C ATOM 0 H THR A 93 4.674 -5.100 -5.914 1.00 11.22 H new ATOM 0 HA THR A 93 4.258 -2.242 -5.273 1.00 4.21 H new ATOM 0 HB THR A 93 3.377 -3.689 -7.783 1.00 35.24 H new ATOM 0 HG1 THR A 93 5.610 -3.767 -7.887 1.00 12.54 H new ATOM 0 HG21 THR A 93 3.247 -1.406 -8.686 1.00 45.45 H new ATOM 0 HG22 THR A 93 2.211 -1.602 -7.252 1.00 45.45 H new ATOM 0 HG23 THR A 93 3.770 -0.755 -7.114 1.00 45.45 H new ATOM 753 N ILE A 94 2.147 -2.916 -4.201 1.00 51.04 N ATOM 754 CA ILE A 94 0.858 -3.181 -3.593 1.00 73.42 C ATOM 755 C ILE A 94 -0.128 -2.101 -3.989 1.00 21.13 C ATOM 756 O ILE A 94 0.156 -0.908 -3.867 1.00 20.33 O ATOM 757 CB ILE A 94 0.971 -3.237 -2.049 1.00 12.35 C ATOM 758 CG1 ILE A 94 1.790 -4.460 -1.622 1.00 62.11 C ATOM 759 CG2 ILE A 94 -0.406 -3.252 -1.393 1.00 12.01 C ATOM 760 CD1 ILE A 94 1.008 -5.756 -1.582 1.00 3.41 C ATOM 0 H ILE A 94 2.709 -2.227 -3.701 1.00 51.04 H new ATOM 0 HA ILE A 94 0.507 -4.150 -3.949 1.00 73.42 H new ATOM 0 HB ILE A 94 1.486 -2.337 -1.713 1.00 12.35 H new ATOM 0 HG12 ILE A 94 2.629 -4.577 -2.308 1.00 62.11 H new ATOM 0 HG13 ILE A 94 2.210 -4.273 -0.634 1.00 62.11 H new ATOM 0 HG21 ILE A 94 -0.293 -3.292 -0.310 1.00 12.01 H new ATOM 0 HG22 ILE A 94 -0.950 -2.348 -1.668 1.00 12.01 H new ATOM 0 HG23 ILE A 94 -0.961 -4.127 -1.732 1.00 12.01 H new ATOM 0 HD11 ILE A 94 1.665 -6.568 -1.270 1.00 3.41 H new ATOM 0 HD12 ILE A 94 0.185 -5.663 -0.873 1.00 3.41 H new ATOM 0 HD13 ILE A 94 0.610 -5.972 -2.574 1.00 3.41 H new ATOM 772 N SER A 95 -1.261 -2.521 -4.497 1.00 3.41 N ATOM 773 CA SER A 95 -2.336 -1.613 -4.800 1.00 62.34 C ATOM 774 C SER A 95 -3.394 -1.691 -3.720 1.00 20.41 C ATOM 775 O SER A 95 -3.953 -2.758 -3.463 1.00 63.34 O ATOM 776 CB SER A 95 -2.934 -1.948 -6.161 1.00 61.14 C ATOM 777 OG SER A 95 -2.739 -3.311 -6.491 1.00 21.40 O ATOM 0 H SER A 95 -1.462 -3.498 -4.711 1.00 3.41 H new ATOM 0 HA SER A 95 -1.947 -0.595 -4.835 1.00 62.34 H new ATOM 0 HB2 SER A 95 -4.000 -1.722 -6.157 1.00 61.14 H new ATOM 0 HB3 SER A 95 -2.478 -1.318 -6.925 1.00 61.14 H new ATOM 0 HG SER A 95 -2.989 -3.460 -7.427 1.00 21.40 H new ATOM 783 N VAL A 96 -3.652 -0.578 -3.065 1.00 34.43 N ATOM 784 CA VAL A 96 -4.692 -0.544 -2.064 1.00 74.11 C ATOM 785 C VAL A 96 -5.875 0.254 -2.570 1.00 3.24 C ATOM 786 O VAL A 96 -5.738 1.400 -3.002 1.00 60.40 O ATOM 787 CB VAL A 96 -4.219 0.021 -0.709 1.00 44.44 C ATOM 788 CG1 VAL A 96 -3.720 1.453 -0.836 1.00 33.43 C ATOM 789 CG2 VAL A 96 -5.345 -0.077 0.310 1.00 44.31 C ATOM 0 H VAL A 96 -3.161 0.305 -3.207 1.00 34.43 H new ATOM 0 HA VAL A 96 -4.984 -1.579 -1.887 1.00 74.11 H new ATOM 0 HB VAL A 96 -3.375 -0.578 -0.366 1.00 44.44 H new ATOM 0 HG11 VAL A 96 -3.396 1.813 0.140 1.00 33.43 H new ATOM 0 HG12 VAL A 96 -2.881 1.486 -1.531 1.00 33.43 H new ATOM 0 HG13 VAL A 96 -4.525 2.087 -1.208 1.00 33.43 H new ATOM 0 HG21 VAL A 96 -5.007 0.323 1.266 1.00 44.31 H new ATOM 0 HG22 VAL A 96 -6.203 0.496 -0.040 1.00 44.31 H new ATOM 0 HG23 VAL A 96 -5.633 -1.121 0.435 1.00 44.31 H new ATOM 799 N GLU A 97 -7.026 -0.369 -2.548 1.00 52.33 N ATOM 800 CA GLU A 97 -8.240 0.291 -2.950 1.00 52.51 C ATOM 801 C GLU A 97 -9.009 0.711 -1.711 1.00 4.24 C ATOM 802 O GLU A 97 -9.502 -0.132 -0.965 1.00 2.12 O ATOM 803 CB GLU A 97 -9.074 -0.638 -3.812 1.00 72.21 C ATOM 804 CG GLU A 97 -10.095 0.081 -4.673 1.00 53.54 C ATOM 805 CD GLU A 97 -10.641 -0.804 -5.773 1.00 31.31 C ATOM 806 OE1 GLU A 97 -11.558 -1.603 -5.505 1.00 2.25 O ATOM 807 OE2 GLU A 97 -10.150 -0.711 -6.916 1.00 40.23 O ATOM 0 H GLU A 97 -7.147 -1.338 -2.254 1.00 52.33 H new ATOM 0 HA GLU A 97 -8.002 1.177 -3.539 1.00 52.51 H new ATOM 0 HB2 GLU A 97 -8.410 -1.215 -4.456 1.00 72.21 H new ATOM 0 HB3 GLU A 97 -9.591 -1.350 -3.168 1.00 72.21 H new ATOM 0 HG2 GLU A 97 -10.917 0.427 -4.046 1.00 53.54 H new ATOM 0 HG3 GLU A 97 -9.636 0.966 -5.115 1.00 53.54 H new ATOM 814 N VAL A 98 -9.072 2.011 -1.484 1.00 31.14 N ATOM 815 CA VAL A 98 -9.702 2.562 -0.293 1.00 41.51 C ATOM 816 C VAL A 98 -10.804 3.526 -0.688 1.00 62.31 C ATOM 817 O VAL A 98 -10.581 4.407 -1.519 1.00 55.04 O ATOM 818 CB VAL A 98 -8.697 3.326 0.595 1.00 31.14 C ATOM 819 CG1 VAL A 98 -9.322 3.650 1.942 1.00 20.44 C ATOM 820 CG2 VAL A 98 -7.409 2.542 0.771 1.00 2.04 C ATOM 0 H VAL A 98 -8.690 2.714 -2.117 1.00 31.14 H new ATOM 0 HA VAL A 98 -10.102 1.719 0.271 1.00 41.51 H new ATOM 0 HB VAL A 98 -8.446 4.261 0.095 1.00 31.14 H new ATOM 0 HG11 VAL A 98 -8.601 4.189 2.557 1.00 20.44 H new ATOM 0 HG12 VAL A 98 -10.207 4.269 1.793 1.00 20.44 H new ATOM 0 HG13 VAL A 98 -9.607 2.725 2.443 1.00 20.44 H new ATOM 0 HG21 VAL A 98 -6.722 3.107 1.401 1.00 2.04 H new ATOM 0 HG22 VAL A 98 -7.628 1.583 1.241 1.00 2.04 H new ATOM 0 HG23 VAL A 98 -6.951 2.372 -0.203 1.00 2.04 H new ATOM 830 N ASP A 99 -11.993 3.341 -0.112 1.00 52.41 N ATOM 831 CA ASP A 99 -13.153 4.202 -0.388 1.00 42.50 C ATOM 832 C ASP A 99 -13.648 4.051 -1.833 1.00 51.14 C ATOM 833 O ASP A 99 -14.749 4.478 -2.181 1.00 52.34 O ATOM 834 CB ASP A 99 -12.807 5.668 -0.082 1.00 2.11 C ATOM 835 CG ASP A 99 -13.922 6.634 -0.425 1.00 32.31 C ATOM 836 OD1 ASP A 99 -14.926 6.677 0.316 1.00 41.25 O ATOM 837 OD2 ASP A 99 -13.798 7.355 -1.437 1.00 54.55 O ATOM 0 H ASP A 99 -12.183 2.594 0.557 1.00 52.41 H new ATOM 0 HA ASP A 99 -13.966 3.884 0.265 1.00 42.50 H new ATOM 0 HB2 ASP A 99 -12.567 5.763 0.977 1.00 2.11 H new ATOM 0 HB3 ASP A 99 -11.912 5.946 -0.638 1.00 2.11 H new ATOM 842 N GLY A 100 -12.854 3.392 -2.651 1.00 35.13 N ATOM 843 CA GLY A 100 -13.146 3.298 -4.064 1.00 33.32 C ATOM 844 C GLY A 100 -12.044 3.915 -4.901 1.00 14.31 C ATOM 845 O GLY A 100 -12.152 4.008 -6.123 1.00 74.33 O ATOM 0 H GLY A 100 -12.001 2.914 -2.360 1.00 35.13 H new ATOM 0 HA2 GLY A 100 -13.273 2.252 -4.342 1.00 33.32 H new ATOM 0 HA3 GLY A 100 -14.090 3.800 -4.276 1.00 33.32 H new ATOM 849 N GLN A 101 -10.992 4.361 -4.231 1.00 61.03 N ATOM 850 CA GLN A 101 -9.821 4.900 -4.900 1.00 24.20 C ATOM 851 C GLN A 101 -8.636 3.969 -4.739 1.00 64.05 C ATOM 852 O GLN A 101 -8.394 3.440 -3.657 1.00 15.11 O ATOM 853 CB GLN A 101 -9.489 6.292 -4.364 1.00 74.51 C ATOM 854 CG GLN A 101 -10.349 7.376 -4.986 1.00 21.45 C ATOM 855 CD GLN A 101 -10.216 7.418 -6.500 1.00 10.21 C ATOM 856 OE1 GLN A 101 -9.395 8.155 -7.043 1.00 54.24 O ATOM 857 NE2 GLN A 101 -10.995 6.595 -7.189 1.00 70.01 N ATOM 0 H GLN A 101 -10.927 4.359 -3.213 1.00 61.03 H new ATOM 0 HA GLN A 101 -10.045 4.986 -5.963 1.00 24.20 H new ATOM 0 HB2 GLN A 101 -9.623 6.303 -3.282 1.00 74.51 H new ATOM 0 HB3 GLN A 101 -8.439 6.511 -4.557 1.00 74.51 H new ATOM 0 HG2 GLN A 101 -11.392 7.207 -4.719 1.00 21.45 H new ATOM 0 HG3 GLN A 101 -10.067 8.344 -4.571 1.00 21.45 H new ATOM 0 HE21 GLN A 101 -11.664 5.999 -6.702 1.00 70.01 H new ATOM 0 HE22 GLN A 101 -10.925 6.558 -8.206 1.00 70.01 H new ATOM 866 N LYS A 102 -7.901 3.770 -5.817 1.00 11.51 N ATOM 867 CA LYS A 102 -6.793 2.838 -5.808 1.00 42.44 C ATOM 868 C LYS A 102 -5.478 3.591 -5.698 1.00 2.43 C ATOM 869 O LYS A 102 -5.125 4.389 -6.568 1.00 60.51 O ATOM 870 CB LYS A 102 -6.819 1.970 -7.069 1.00 73.13 C ATOM 871 CG LYS A 102 -6.032 0.670 -6.939 1.00 3.43 C ATOM 872 CD LYS A 102 -4.524 0.900 -6.981 1.00 65.43 C ATOM 873 CE LYS A 102 -4.011 1.100 -8.400 1.00 21.02 C ATOM 874 NZ LYS A 102 -4.006 -0.168 -9.181 1.00 51.12 N ATOM 0 H LYS A 102 -8.052 4.242 -6.709 1.00 11.51 H new ATOM 0 HA LYS A 102 -6.888 2.183 -4.942 1.00 42.44 H new ATOM 0 HB2 LYS A 102 -7.854 1.734 -7.315 1.00 73.13 H new ATOM 0 HB3 LYS A 102 -6.417 2.545 -7.903 1.00 73.13 H new ATOM 0 HG2 LYS A 102 -6.297 0.180 -6.002 1.00 3.43 H new ATOM 0 HG3 LYS A 102 -6.317 -0.007 -7.745 1.00 3.43 H new ATOM 0 HD2 LYS A 102 -4.275 1.775 -6.380 1.00 65.43 H new ATOM 0 HD3 LYS A 102 -4.016 0.048 -6.530 1.00 65.43 H new ATOM 0 HE2 LYS A 102 -4.634 1.836 -8.909 1.00 21.02 H new ATOM 0 HE3 LYS A 102 -3.000 1.507 -8.365 1.00 21.02 H new ATOM 0 HZ1 LYS A 102 -4.086 0.049 -10.195 1.00 51.12 H new ATOM 0 HZ2 LYS A 102 -3.118 -0.681 -9.005 1.00 51.12 H new ATOM 0 HZ3 LYS A 102 -4.811 -0.759 -8.889 1.00 51.12 H new ATOM 888 N TYR A 103 -4.769 3.338 -4.615 1.00 74.13 N ATOM 889 CA TYR A 103 -3.475 3.950 -4.379 1.00 53.33 C ATOM 890 C TYR A 103 -2.383 2.907 -4.539 1.00 13.31 C ATOM 891 O TYR A 103 -2.603 1.725 -4.266 1.00 22.51 O ATOM 892 CB TYR A 103 -3.427 4.553 -2.978 1.00 22.21 C ATOM 893 CG TYR A 103 -4.590 5.470 -2.691 1.00 52.40 C ATOM 894 CD1 TYR A 103 -4.534 6.816 -3.015 1.00 13.43 C ATOM 895 CD2 TYR A 103 -5.749 4.984 -2.099 1.00 55.12 C ATOM 896 CE1 TYR A 103 -5.601 7.654 -2.759 1.00 70.31 C ATOM 897 CE2 TYR A 103 -6.820 5.812 -1.844 1.00 62.34 C ATOM 898 CZ TYR A 103 -6.741 7.150 -2.171 1.00 31.32 C ATOM 899 OH TYR A 103 -7.806 7.980 -1.913 1.00 45.31 O ATOM 0 H TYR A 103 -5.072 2.704 -3.876 1.00 74.13 H new ATOM 0 HA TYR A 103 -3.317 4.747 -5.105 1.00 53.33 H new ATOM 0 HB2 TYR A 103 -3.415 3.749 -2.242 1.00 22.21 H new ATOM 0 HB3 TYR A 103 -2.496 5.107 -2.859 1.00 22.21 H new ATOM 0 HD1 TYR A 103 -3.642 7.216 -3.475 1.00 13.43 H new ATOM 0 HD2 TYR A 103 -5.811 3.939 -1.834 1.00 55.12 H new ATOM 0 HE1 TYR A 103 -5.542 8.701 -3.019 1.00 70.31 H new ATOM 0 HE2 TYR A 103 -7.717 5.416 -1.391 1.00 62.34 H new ATOM 0 HH TYR A 103 -8.529 7.465 -1.498 1.00 45.31 H new ATOM 909 N LEU A 104 -1.214 3.332 -4.981 1.00 2.13 N ATOM 910 CA LEU A 104 -0.135 2.402 -5.254 1.00 41.14 C ATOM 911 C LEU A 104 1.029 2.632 -4.300 1.00 54.52 C ATOM 912 O LEU A 104 1.273 3.759 -3.863 1.00 21.31 O ATOM 913 CB LEU A 104 0.338 2.553 -6.701 1.00 41.32 C ATOM 914 CG LEU A 104 1.043 1.329 -7.282 1.00 42.42 C ATOM 915 CD1 LEU A 104 0.088 0.149 -7.316 1.00 54.54 C ATOM 916 CD2 LEU A 104 1.582 1.626 -8.674 1.00 4.31 C ATOM 0 H LEU A 104 -0.988 4.311 -5.158 1.00 2.13 H new ATOM 0 HA LEU A 104 -0.510 1.389 -5.105 1.00 41.14 H new ATOM 0 HB2 LEU A 104 -0.523 2.788 -7.326 1.00 41.32 H new ATOM 0 HB3 LEU A 104 1.015 3.405 -6.759 1.00 41.32 H new ATOM 0 HG LEU A 104 1.889 1.077 -6.643 1.00 42.42 H new ATOM 0 HD11 LEU A 104 0.598 -0.720 -7.732 1.00 54.54 H new ATOM 0 HD12 LEU A 104 -0.247 -0.077 -6.304 1.00 54.54 H new ATOM 0 HD13 LEU A 104 -0.773 0.396 -7.937 1.00 54.54 H new ATOM 0 HD21 LEU A 104 2.080 0.740 -9.068 1.00 4.31 H new ATOM 0 HD22 LEU A 104 0.758 1.902 -9.332 1.00 4.31 H new ATOM 0 HD23 LEU A 104 2.295 2.449 -8.620 1.00 4.31 H new ATOM 928 N GLY A 105 1.729 1.558 -3.968 1.00 75.23 N ATOM 929 CA GLY A 105 2.897 1.662 -3.123 1.00 34.54 C ATOM 930 C GLY A 105 3.929 0.617 -3.473 1.00 62.23 C ATOM 931 O GLY A 105 3.588 -0.542 -3.719 1.00 14.43 O ATOM 0 H GLY A 105 1.506 0.610 -4.272 1.00 75.23 H new ATOM 0 HA2 GLY A 105 3.334 2.655 -3.226 1.00 34.54 H new ATOM 0 HA3 GLY A 105 2.603 1.549 -2.079 1.00 34.54 H new ATOM 935 N GLN A 106 5.188 1.015 -3.509 1.00 75.40 N ATOM 936 CA GLN A 106 6.251 0.102 -3.879 1.00 53.41 C ATOM 937 C GLN A 106 7.273 0.004 -2.757 1.00 11.03 C ATOM 938 O GLN A 106 7.848 1.007 -2.340 1.00 4.13 O ATOM 939 CB GLN A 106 6.928 0.548 -5.172 1.00 3.43 C ATOM 940 CG GLN A 106 5.954 0.800 -6.311 1.00 53.25 C ATOM 941 CD GLN A 106 6.623 0.723 -7.664 1.00 40.14 C ATOM 942 OE1 GLN A 106 7.169 1.708 -8.161 1.00 34.34 O ATOM 943 NE2 GLN A 106 6.560 -0.444 -8.281 1.00 52.31 N ATOM 0 H GLN A 106 5.497 1.961 -3.287 1.00 75.40 H new ATOM 0 HA GLN A 106 5.813 -0.882 -4.046 1.00 53.41 H new ATOM 0 HB2 GLN A 106 7.494 1.459 -4.981 1.00 3.43 H new ATOM 0 HB3 GLN A 106 7.644 -0.214 -5.479 1.00 3.43 H new ATOM 0 HG2 GLN A 106 5.147 0.069 -6.265 1.00 53.25 H new ATOM 0 HG3 GLN A 106 5.500 1.783 -6.188 1.00 53.25 H new ATOM 0 HE21 GLN A 106 6.097 -1.234 -7.832 1.00 52.31 H new ATOM 0 HE22 GLN A 106 6.974 -0.554 -9.207 1.00 52.31 H new ATOM 952 N GLY A 107 7.495 -1.207 -2.278 1.00 51.43 N ATOM 953 CA GLY A 107 8.399 -1.412 -1.166 1.00 31.43 C ATOM 954 C GLY A 107 9.296 -2.608 -1.387 1.00 71.34 C ATOM 955 O GLY A 107 9.162 -3.301 -2.389 1.00 63.33 O ATOM 0 H GLY A 107 7.064 -2.057 -2.640 1.00 51.43 H new ATOM 0 HA2 GLY A 107 9.010 -0.520 -1.025 1.00 31.43 H new ATOM 0 HA3 GLY A 107 7.824 -1.553 -0.251 1.00 31.43 H new ATOM 959 N ARG A 108 10.196 -2.863 -0.448 1.00 65.14 N ATOM 960 CA ARG A 108 11.169 -3.948 -0.590 1.00 45.43 C ATOM 961 C ARG A 108 10.569 -5.283 -0.157 1.00 20.30 C ATOM 962 O ARG A 108 11.241 -6.315 -0.156 1.00 13.33 O ATOM 963 CB ARG A 108 12.420 -3.642 0.240 1.00 31.12 C ATOM 964 CG ARG A 108 12.954 -2.237 0.025 1.00 62.13 C ATOM 965 CD ARG A 108 13.328 -1.990 -1.428 1.00 12.03 C ATOM 966 NE ARG A 108 13.468 -0.561 -1.708 1.00 1.52 N ATOM 967 CZ ARG A 108 14.532 -0.015 -2.288 1.00 42.03 C ATOM 968 NH1 ARG A 108 15.564 -0.773 -2.639 1.00 64.14 N ATOM 969 NH2 ARG A 108 14.561 1.291 -2.523 1.00 51.44 N ATOM 0 H ARG A 108 10.276 -2.336 0.422 1.00 65.14 H new ATOM 0 HA ARG A 108 11.444 -4.023 -1.642 1.00 45.43 H new ATOM 0 HB2 ARG A 108 12.189 -3.778 1.297 1.00 31.12 H new ATOM 0 HB3 ARG A 108 13.199 -4.362 -0.011 1.00 31.12 H new ATOM 0 HG2 ARG A 108 12.202 -1.511 0.335 1.00 62.13 H new ATOM 0 HG3 ARG A 108 13.828 -2.080 0.657 1.00 62.13 H new ATOM 0 HD2 ARG A 108 14.264 -2.500 -1.656 1.00 12.03 H new ATOM 0 HD3 ARG A 108 12.565 -2.417 -2.079 1.00 12.03 H new ATOM 0 HE ARG A 108 12.700 0.055 -1.441 1.00 1.52 H new ATOM 0 HH11 ARG A 108 15.542 -1.778 -2.464 1.00 64.14 H new ATOM 0 HH12 ARG A 108 16.379 -0.351 -3.084 1.00 64.14 H new ATOM 0 HH21 ARG A 108 13.767 1.875 -2.259 1.00 51.44 H new ATOM 0 HH22 ARG A 108 15.377 1.711 -2.968 1.00 51.44 H new ATOM 983 N SER A 109 9.295 -5.251 0.201 1.00 31.44 N ATOM 984 CA SER A 109 8.574 -6.424 0.669 1.00 24.33 C ATOM 985 C SER A 109 7.080 -6.138 0.599 1.00 64.43 C ATOM 986 O SER A 109 6.688 -4.974 0.472 1.00 61.33 O ATOM 987 CB SER A 109 8.979 -6.777 2.107 1.00 50.23 C ATOM 988 OG SER A 109 10.355 -7.111 2.197 1.00 60.23 O ATOM 0 H SER A 109 8.728 -4.404 0.175 1.00 31.44 H new ATOM 0 HA SER A 109 8.821 -7.276 0.035 1.00 24.33 H new ATOM 0 HB2 SER A 109 8.766 -5.933 2.763 1.00 50.23 H new ATOM 0 HB3 SER A 109 8.377 -7.615 2.459 1.00 50.23 H new ATOM 0 HG SER A 109 10.730 -7.198 1.296 1.00 60.23 H new ATOM 994 N LYS A 110 6.253 -7.178 0.678 1.00 23.52 N ATOM 995 CA LYS A 110 4.803 -6.997 0.635 1.00 74.14 C ATOM 996 C LYS A 110 4.355 -6.095 1.773 1.00 41.13 C ATOM 997 O LYS A 110 3.494 -5.239 1.600 1.00 25.44 O ATOM 998 CB LYS A 110 4.075 -8.337 0.735 1.00 22.02 C ATOM 999 CG LYS A 110 4.401 -9.290 -0.395 1.00 13.22 C ATOM 1000 CD LYS A 110 3.424 -10.450 -0.454 1.00 55.11 C ATOM 1001 CE LYS A 110 3.774 -11.396 -1.586 1.00 45.40 C ATOM 1002 NZ LYS A 110 2.708 -12.400 -1.825 1.00 54.23 N ATOM 0 H LYS A 110 6.558 -8.147 0.771 1.00 23.52 H new ATOM 0 HA LYS A 110 4.553 -6.536 -0.321 1.00 74.14 H new ATOM 0 HB2 LYS A 110 4.331 -8.810 1.683 1.00 22.02 H new ATOM 0 HB3 LYS A 110 3.000 -8.157 0.748 1.00 22.02 H new ATOM 0 HG2 LYS A 110 4.382 -8.751 -1.342 1.00 13.22 H new ATOM 0 HG3 LYS A 110 5.413 -9.674 -0.266 1.00 13.22 H new ATOM 0 HD2 LYS A 110 3.437 -10.990 0.493 1.00 55.11 H new ATOM 0 HD3 LYS A 110 2.411 -10.071 -0.592 1.00 55.11 H new ATOM 0 HE2 LYS A 110 3.942 -10.823 -2.498 1.00 45.40 H new ATOM 0 HE3 LYS A 110 4.708 -11.908 -1.354 1.00 45.40 H new ATOM 0 HZ1 LYS A 110 2.989 -13.026 -2.607 1.00 54.23 H new ATOM 0 HZ2 LYS A 110 2.564 -12.965 -0.964 1.00 54.23 H new ATOM 0 HZ3 LYS A 110 1.822 -11.914 -2.072 1.00 54.23 H new ATOM 1016 N LYS A 111 4.970 -6.295 2.934 1.00 51.43 N ATOM 1017 CA LYS A 111 4.673 -5.521 4.123 1.00 21.31 C ATOM 1018 C LYS A 111 4.993 -4.043 3.904 1.00 74.41 C ATOM 1019 O LYS A 111 4.162 -3.173 4.162 1.00 60.41 O ATOM 1020 CB LYS A 111 5.494 -6.082 5.280 1.00 23.32 C ATOM 1021 CG LYS A 111 5.422 -5.271 6.551 1.00 65.45 C ATOM 1022 CD LYS A 111 6.437 -5.767 7.560 1.00 44.21 C ATOM 1023 CE LYS A 111 6.520 -4.832 8.739 1.00 41.32 C ATOM 1024 NZ LYS A 111 5.276 -4.854 9.551 1.00 3.15 N ATOM 0 H LYS A 111 5.691 -7.003 3.072 1.00 51.43 H new ATOM 0 HA LYS A 111 3.610 -5.594 4.352 1.00 21.31 H new ATOM 0 HB2 LYS A 111 5.154 -7.096 5.491 1.00 23.32 H new ATOM 0 HB3 LYS A 111 6.536 -6.153 4.968 1.00 23.32 H new ATOM 0 HG2 LYS A 111 5.606 -4.220 6.329 1.00 65.45 H new ATOM 0 HG3 LYS A 111 4.419 -5.336 6.974 1.00 65.45 H new ATOM 0 HD2 LYS A 111 6.161 -6.765 7.900 1.00 44.21 H new ATOM 0 HD3 LYS A 111 7.415 -5.851 7.087 1.00 44.21 H new ATOM 0 HE2 LYS A 111 7.367 -5.111 9.365 1.00 41.32 H new ATOM 0 HE3 LYS A 111 6.705 -3.818 8.386 1.00 41.32 H new ATOM 0 HZ1 LYS A 111 5.392 -4.237 10.380 1.00 3.15 H new ATOM 0 HZ2 LYS A 111 4.479 -4.515 8.975 1.00 3.15 H new ATOM 0 HZ3 LYS A 111 5.085 -5.826 9.867 1.00 3.15 H new ATOM 1038 N VAL A 112 6.203 -3.777 3.426 1.00 63.12 N ATOM 1039 CA VAL A 112 6.649 -2.414 3.155 1.00 11.33 C ATOM 1040 C VAL A 112 5.778 -1.752 2.091 1.00 45.33 C ATOM 1041 O VAL A 112 5.328 -0.625 2.267 1.00 41.31 O ATOM 1042 CB VAL A 112 8.123 -2.390 2.698 1.00 13.21 C ATOM 1043 CG1 VAL A 112 8.607 -0.961 2.495 1.00 53.21 C ATOM 1044 CG2 VAL A 112 9.008 -3.120 3.697 1.00 64.45 C ATOM 0 H VAL A 112 6.898 -4.493 3.216 1.00 63.12 H new ATOM 0 HA VAL A 112 6.558 -1.855 4.086 1.00 11.33 H new ATOM 0 HB VAL A 112 8.188 -2.908 1.741 1.00 13.21 H new ATOM 0 HG11 VAL A 112 9.648 -0.972 2.173 1.00 53.21 H new ATOM 0 HG12 VAL A 112 7.997 -0.475 1.734 1.00 53.21 H new ATOM 0 HG13 VAL A 112 8.523 -0.412 3.433 1.00 53.21 H new ATOM 0 HG21 VAL A 112 10.043 -3.091 3.356 1.00 64.45 H new ATOM 0 HG22 VAL A 112 8.934 -2.636 4.671 1.00 64.45 H new ATOM 0 HG23 VAL A 112 8.683 -4.157 3.782 1.00 64.45 H new ATOM 1054 N ALA A 113 5.529 -2.467 1.000 1.00 21.50 N ATOM 1055 CA ALA A 113 4.731 -1.937 -0.100 1.00 21.42 C ATOM 1056 C ALA A 113 3.301 -1.658 0.344 1.00 63.50 C ATOM 1057 O ALA A 113 2.673 -0.703 -0.111 1.00 25.22 O ATOM 1058 CB ALA A 113 4.749 -2.905 -1.270 1.00 21.31 C ATOM 0 H ALA A 113 5.869 -3.417 0.853 1.00 21.50 H new ATOM 0 HA ALA A 113 5.170 -0.992 -0.418 1.00 21.42 H new ATOM 0 HB1 ALA A 113 4.150 -2.500 -2.086 1.00 21.31 H new ATOM 0 HB2 ALA A 113 5.775 -3.047 -1.609 1.00 21.31 H new ATOM 0 HB3 ALA A 113 4.334 -3.863 -0.956 1.00 21.31 H new ATOM 1064 N ARG A 114 2.798 -2.498 1.238 1.00 72.42 N ATOM 1065 CA ARG A 114 1.474 -2.315 1.811 1.00 23.01 C ATOM 1066 C ARG A 114 1.422 -0.987 2.571 1.00 75.51 C ATOM 1067 O ARG A 114 0.450 -0.239 2.479 1.00 2.10 O ATOM 1068 CB ARG A 114 1.152 -3.494 2.738 1.00 15.31 C ATOM 1069 CG ARG A 114 -0.288 -3.550 3.212 1.00 3.14 C ATOM 1070 CD ARG A 114 -0.491 -4.672 4.220 1.00 33.40 C ATOM 1071 NE ARG A 114 -1.897 -4.863 4.582 1.00 4.31 N ATOM 1072 CZ ARG A 114 -2.303 -5.482 5.694 1.00 53.31 C ATOM 1073 NH1 ARG A 114 -1.413 -5.926 6.574 1.00 45.34 N ATOM 1074 NH2 ARG A 114 -3.601 -5.648 5.929 1.00 35.30 N ATOM 0 H ARG A 114 3.293 -3.320 1.584 1.00 72.42 H new ATOM 0 HA ARG A 114 0.726 -2.285 1.018 1.00 23.01 H new ATOM 0 HB2 ARG A 114 1.386 -4.423 2.217 1.00 15.31 H new ATOM 0 HB3 ARG A 114 1.806 -3.443 3.609 1.00 15.31 H new ATOM 0 HG2 ARG A 114 -0.562 -2.597 3.664 1.00 3.14 H new ATOM 0 HG3 ARG A 114 -0.949 -3.700 2.359 1.00 3.14 H new ATOM 0 HD2 ARG A 114 -0.098 -5.601 3.807 1.00 33.40 H new ATOM 0 HD3 ARG A 114 0.085 -4.454 5.120 1.00 33.40 H new ATOM 0 HE ARG A 114 -2.609 -4.502 3.947 1.00 4.31 H new ATOM 0 HH11 ARG A 114 -0.416 -5.795 6.402 1.00 45.34 H new ATOM 0 HH12 ARG A 114 -1.726 -6.398 7.422 1.00 45.34 H new ATOM 0 HH21 ARG A 114 -4.289 -5.302 5.260 1.00 35.30 H new ATOM 0 HH22 ARG A 114 -3.909 -6.121 6.779 1.00 35.30 H new ATOM 1088 N ILE A 115 2.496 -0.704 3.302 1.00 73.05 N ATOM 1089 CA ILE A 115 2.659 0.569 3.997 1.00 12.01 C ATOM 1090 C ILE A 115 2.768 1.730 3.002 1.00 62.12 C ATOM 1091 O ILE A 115 2.067 2.736 3.129 1.00 44.21 O ATOM 1092 CB ILE A 115 3.903 0.525 4.913 1.00 42.42 C ATOM 1093 CG1 ILE A 115 3.625 -0.399 6.107 1.00 74.25 C ATOM 1094 CG2 ILE A 115 4.297 1.922 5.383 1.00 64.44 C ATOM 1095 CD1 ILE A 115 4.832 -0.659 6.982 1.00 52.11 C ATOM 0 H ILE A 115 3.276 -1.349 3.429 1.00 73.05 H new ATOM 0 HA ILE A 115 1.775 0.735 4.613 1.00 12.01 H new ATOM 0 HB ILE A 115 4.744 0.130 4.343 1.00 42.42 H new ATOM 0 HG12 ILE A 115 2.836 0.041 6.717 1.00 74.25 H new ATOM 0 HG13 ILE A 115 3.247 -1.351 5.735 1.00 74.25 H new ATOM 0 HG21 ILE A 115 5.175 1.856 6.025 1.00 64.44 H new ATOM 0 HG22 ILE A 115 4.526 2.546 4.519 1.00 64.44 H new ATOM 0 HG23 ILE A 115 3.472 2.364 5.941 1.00 64.44 H new ATOM 0 HD11 ILE A 115 4.551 -1.320 7.802 1.00 52.11 H new ATOM 0 HD12 ILE A 115 5.617 -1.129 6.389 1.00 52.11 H new ATOM 0 HD13 ILE A 115 5.199 0.285 7.386 1.00 52.11 H new ATOM 1107 N GLU A 116 3.632 1.580 2.005 1.00 53.34 N ATOM 1108 CA GLU A 116 3.819 2.599 0.977 1.00 12.41 C ATOM 1109 C GLU A 116 2.499 2.952 0.292 1.00 41.41 C ATOM 1110 O GLU A 116 2.199 4.128 0.073 1.00 42.42 O ATOM 1111 CB GLU A 116 4.824 2.092 -0.048 1.00 70.31 C ATOM 1112 CG GLU A 116 6.200 1.857 0.539 1.00 21.40 C ATOM 1113 CD GLU A 116 6.959 3.147 0.769 1.00 20.11 C ATOM 1114 OE1 GLU A 116 7.143 3.913 -0.202 1.00 24.42 O ATOM 1115 OE2 GLU A 116 7.381 3.400 1.913 1.00 71.12 O ATOM 0 H GLU A 116 4.219 0.755 1.886 1.00 53.34 H new ATOM 0 HA GLU A 116 4.195 3.506 1.450 1.00 12.41 H new ATOM 0 HB2 GLU A 116 4.456 1.162 -0.480 1.00 70.31 H new ATOM 0 HB3 GLU A 116 4.900 2.813 -0.862 1.00 70.31 H new ATOM 0 HG2 GLU A 116 6.102 1.323 1.484 1.00 21.40 H new ATOM 0 HG3 GLU A 116 6.773 1.216 -0.131 1.00 21.40 H new ATOM 1122 N ALA A 117 1.714 1.933 -0.032 1.00 43.02 N ATOM 1123 CA ALA A 117 0.423 2.135 -0.676 1.00 73.13 C ATOM 1124 C ALA A 117 -0.522 2.912 0.229 1.00 33.21 C ATOM 1125 O ALA A 117 -1.214 3.833 -0.212 1.00 1.51 O ATOM 1126 CB ALA A 117 -0.193 0.798 -1.060 1.00 42.52 C ATOM 0 H ALA A 117 1.950 0.956 0.141 1.00 43.02 H new ATOM 0 HA ALA A 117 0.584 2.720 -1.581 1.00 73.13 H new ATOM 0 HB1 ALA A 117 -1.157 0.966 -1.540 1.00 42.52 H new ATOM 0 HB2 ALA A 117 0.470 0.277 -1.750 1.00 42.52 H new ATOM 0 HB3 ALA A 117 -0.334 0.192 -0.165 1.00 42.52 H new ATOM 1132 N ALA A 118 -0.529 2.543 1.504 1.00 51.22 N ATOM 1133 CA ALA A 118 -1.389 3.185 2.482 1.00 44.21 C ATOM 1134 C ALA A 118 -0.995 4.643 2.682 1.00 2.43 C ATOM 1135 O ALA A 118 -1.847 5.490 2.942 1.00 13.45 O ATOM 1136 CB ALA A 118 -1.334 2.438 3.804 1.00 72.41 C ATOM 0 H ALA A 118 0.056 1.798 1.883 1.00 51.22 H new ATOM 0 HA ALA A 118 -2.411 3.158 2.104 1.00 44.21 H new ATOM 0 HB1 ALA A 118 -1.984 2.931 4.528 1.00 72.41 H new ATOM 0 HB2 ALA A 118 -1.669 1.411 3.656 1.00 72.41 H new ATOM 0 HB3 ALA A 118 -0.310 2.436 4.178 1.00 72.41 H new ATOM 1142 N ALA A 119 0.298 4.926 2.554 1.00 22.43 N ATOM 1143 CA ALA A 119 0.805 6.287 2.698 1.00 31.53 C ATOM 1144 C ALA A 119 0.159 7.221 1.678 1.00 45.25 C ATOM 1145 O ALA A 119 -0.225 8.347 2.005 1.00 51.15 O ATOM 1146 CB ALA A 119 2.318 6.304 2.545 1.00 73.45 C ATOM 0 H ALA A 119 1.015 4.230 2.350 1.00 22.43 H new ATOM 0 HA ALA A 119 0.547 6.643 3.695 1.00 31.53 H new ATOM 0 HB1 ALA A 119 2.683 7.325 2.655 1.00 73.45 H new ATOM 0 HB2 ALA A 119 2.768 5.673 3.311 1.00 73.45 H new ATOM 0 HB3 ALA A 119 2.588 5.926 1.559 1.00 73.45 H new ATOM 1152 N THR A 120 0.034 6.738 0.449 1.00 14.52 N ATOM 1153 CA THR A 120 -0.600 7.498 -0.616 1.00 22.43 C ATOM 1154 C THR A 120 -2.082 7.722 -0.313 1.00 2.40 C ATOM 1155 O THR A 120 -2.616 8.810 -0.535 1.00 34.21 O ATOM 1156 CB THR A 120 -0.451 6.777 -1.970 1.00 2.00 C ATOM 1157 OG1 THR A 120 0.918 6.401 -2.167 1.00 20.25 O ATOM 1158 CG2 THR A 120 -0.898 7.669 -3.117 1.00 21.34 C ATOM 0 H THR A 120 0.367 5.816 0.165 1.00 14.52 H new ATOM 0 HA THR A 120 -0.100 8.465 -0.676 1.00 22.43 H new ATOM 0 HB THR A 120 -1.083 5.889 -1.955 1.00 2.00 H new ATOM 0 HG1 THR A 120 0.958 5.577 -2.696 1.00 20.25 H new ATOM 0 HG21 THR A 120 -0.782 7.135 -4.060 1.00 21.34 H new ATOM 0 HG22 THR A 120 -1.945 7.940 -2.980 1.00 21.34 H new ATOM 0 HG23 THR A 120 -0.288 8.572 -3.134 1.00 21.34 H new ATOM 1166 N ALA A 121 -2.735 6.690 0.209 1.00 45.41 N ATOM 1167 CA ALA A 121 -4.138 6.789 0.587 1.00 5.50 C ATOM 1168 C ALA A 121 -4.328 7.866 1.648 1.00 44.04 C ATOM 1169 O ALA A 121 -5.158 8.762 1.492 1.00 53.14 O ATOM 1170 CB ALA A 121 -4.645 5.452 1.097 1.00 40.14 C ATOM 0 H ALA A 121 -2.315 5.776 0.380 1.00 45.41 H new ATOM 0 HA ALA A 121 -4.715 7.065 -0.296 1.00 5.50 H new ATOM 0 HB1 ALA A 121 -5.695 5.543 1.375 1.00 40.14 H new ATOM 0 HB2 ALA A 121 -4.541 4.701 0.314 1.00 40.14 H new ATOM 0 HB3 ALA A 121 -4.064 5.151 1.968 1.00 40.14 H new ATOM 1176 N LEU A 122 -3.528 7.778 2.712 1.00 12.45 N ATOM 1177 CA LEU A 122 -3.604 8.716 3.829 1.00 75.33 C ATOM 1178 C LEU A 122 -3.583 10.158 3.345 1.00 52.02 C ATOM 1179 O LEU A 122 -4.465 10.947 3.677 1.00 33.31 O ATOM 1180 CB LEU A 122 -2.431 8.520 4.795 1.00 42.23 C ATOM 1181 CG LEU A 122 -2.320 7.148 5.460 1.00 44.42 C ATOM 1182 CD1 LEU A 122 -1.218 7.172 6.499 1.00 15.43 C ATOM 1183 CD2 LEU A 122 -3.642 6.740 6.083 1.00 41.14 C ATOM 0 H LEU A 122 -2.814 7.058 2.822 1.00 12.45 H new ATOM 0 HA LEU A 122 -4.545 8.515 4.341 1.00 75.33 H new ATOM 0 HB2 LEU A 122 -1.506 8.712 4.252 1.00 42.23 H new ATOM 0 HB3 LEU A 122 -2.504 9.274 5.578 1.00 42.23 H new ATOM 0 HG LEU A 122 -2.071 6.407 4.700 1.00 44.42 H new ATOM 0 HD11 LEU A 122 -1.142 6.193 6.971 1.00 15.43 H new ATOM 0 HD12 LEU A 122 -0.271 7.418 6.019 1.00 15.43 H new ATOM 0 HD13 LEU A 122 -1.447 7.922 7.256 1.00 15.43 H new ATOM 0 HD21 LEU A 122 -3.537 5.761 6.550 1.00 41.14 H new ATOM 0 HD22 LEU A 122 -3.930 7.472 6.837 1.00 41.14 H new ATOM 0 HD23 LEU A 122 -4.409 6.694 5.310 1.00 41.14 H new ATOM 1195 N ARG A 123 -2.580 10.486 2.542 1.00 12.14 N ATOM 1196 CA ARG A 123 -2.362 11.859 2.114 1.00 1.31 C ATOM 1197 C ARG A 123 -3.468 12.345 1.181 1.00 21.42 C ATOM 1198 O ARG A 123 -3.631 13.544 0.981 1.00 73.30 O ATOM 1199 CB ARG A 123 -0.991 12.006 1.452 1.00 73.35 C ATOM 1200 CG ARG A 123 -0.837 11.245 0.149 1.00 41.21 C ATOM 1201 CD ARG A 123 0.552 11.444 -0.436 1.00 45.40 C ATOM 1202 NE ARG A 123 0.838 12.858 -0.671 1.00 11.32 N ATOM 1203 CZ ARG A 123 1.917 13.494 -0.211 1.00 30.43 C ATOM 1204 NH1 ARG A 123 2.854 12.842 0.468 1.00 2.42 N ATOM 1205 NH2 ARG A 123 2.054 14.791 -0.435 1.00 43.42 N ATOM 0 H ARG A 123 -1.903 9.817 2.174 1.00 12.14 H new ATOM 0 HA ARG A 123 -2.388 12.488 3.004 1.00 1.31 H new ATOM 0 HB2 ARG A 123 -0.803 13.063 1.265 1.00 73.35 H new ATOM 0 HB3 ARG A 123 -0.226 11.665 2.150 1.00 73.35 H new ATOM 0 HG2 ARG A 123 -1.015 10.183 0.320 1.00 41.21 H new ATOM 0 HG3 ARG A 123 -1.588 11.583 -0.565 1.00 41.21 H new ATOM 0 HD2 ARG A 123 1.297 11.029 0.243 1.00 45.40 H new ATOM 0 HD3 ARG A 123 0.635 10.894 -1.374 1.00 45.40 H new ATOM 0 HE ARG A 123 0.168 13.394 -1.223 1.00 11.32 H new ATOM 0 HH11 ARG A 123 2.754 11.842 0.644 1.00 2.42 H new ATOM 0 HH12 ARG A 123 3.674 13.341 0.814 1.00 2.42 H new ATOM 0 HH21 ARG A 123 1.338 15.297 -0.956 1.00 43.42 H new ATOM 0 HH22 ARG A 123 2.876 15.285 -0.087 1.00 43.42 H new ATOM 1219 N SER A 124 -4.225 11.419 0.610 1.00 75.32 N ATOM 1220 CA SER A 124 -5.349 11.794 -0.232 1.00 63.03 C ATOM 1221 C SER A 124 -6.513 12.279 0.629 1.00 44.40 C ATOM 1222 O SER A 124 -7.293 13.140 0.212 1.00 35.01 O ATOM 1223 CB SER A 124 -5.784 10.612 -1.100 1.00 15.13 C ATOM 1224 OG SER A 124 -6.788 10.988 -2.029 1.00 11.23 O ATOM 0 H SER A 124 -4.083 10.414 0.713 1.00 75.32 H new ATOM 0 HA SER A 124 -5.037 12.607 -0.888 1.00 63.03 H new ATOM 0 HB2 SER A 124 -4.921 10.217 -1.636 1.00 15.13 H new ATOM 0 HB3 SER A 124 -6.158 9.811 -0.463 1.00 15.13 H new ATOM 0 HG SER A 124 -7.346 10.211 -2.240 1.00 11.23 H new ATOM 1230 N PHE A 125 -6.610 11.737 1.840 1.00 54.23 N ATOM 1231 CA PHE A 125 -7.697 12.091 2.749 1.00 33.31 C ATOM 1232 C PHE A 125 -7.427 13.421 3.437 1.00 11.12 C ATOM 1233 O PHE A 125 -8.235 14.344 3.356 1.00 0.13 O ATOM 1234 CB PHE A 125 -7.909 11.002 3.802 1.00 54.11 C ATOM 1235 CG PHE A 125 -8.351 9.692 3.225 1.00 22.43 C ATOM 1236 CD1 PHE A 125 -9.602 9.561 2.645 1.00 72.25 C ATOM 1237 CD2 PHE A 125 -7.518 8.591 3.267 1.00 51.11 C ATOM 1238 CE1 PHE A 125 -10.011 8.354 2.115 1.00 73.30 C ATOM 1239 CE2 PHE A 125 -7.920 7.382 2.739 1.00 52.31 C ATOM 1240 CZ PHE A 125 -9.167 7.263 2.164 1.00 5.43 C ATOM 0 H PHE A 125 -5.952 11.053 2.214 1.00 54.23 H new ATOM 0 HA PHE A 125 -8.603 12.184 2.150 1.00 33.31 H new ATOM 0 HB2 PHE A 125 -6.980 10.853 4.352 1.00 54.11 H new ATOM 0 HB3 PHE A 125 -8.654 11.343 4.521 1.00 54.11 H new ATOM 0 HD1 PHE A 125 -10.265 10.413 2.607 1.00 72.25 H new ATOM 0 HD2 PHE A 125 -6.541 8.678 3.718 1.00 51.11 H new ATOM 0 HE1 PHE A 125 -10.988 8.264 1.664 1.00 73.30 H new ATOM 0 HE2 PHE A 125 -7.258 6.529 2.776 1.00 52.31 H new ATOM 0 HZ PHE A 125 -9.484 6.316 1.752 1.00 5.43 H new ATOM 1250 N ILE A 126 -6.297 13.517 4.122 1.00 33.23 N ATOM 1251 CA ILE A 126 -5.941 14.753 4.797 1.00 34.13 C ATOM 1252 C ILE A 126 -4.739 15.386 4.115 1.00 72.41 C ATOM 1253 O ILE A 126 -3.742 14.721 3.828 1.00 60.21 O ATOM 1254 CB ILE A 126 -5.666 14.588 6.320 1.00 23.21 C ATOM 1255 CG1 ILE A 126 -4.389 13.776 6.607 1.00 61.40 C ATOM 1256 CG2 ILE A 126 -6.866 13.951 7.007 1.00 13.43 C ATOM 1257 CD1 ILE A 126 -4.539 12.278 6.445 1.00 73.42 C ATOM 0 H ILE A 126 -5.619 12.762 4.224 1.00 33.23 H new ATOM 0 HA ILE A 126 -6.811 15.404 4.718 1.00 34.13 H new ATOM 0 HB ILE A 126 -5.504 15.587 6.726 1.00 23.21 H new ATOM 0 HG12 ILE A 126 -3.598 14.122 5.941 1.00 61.40 H new ATOM 0 HG13 ILE A 126 -4.063 13.986 7.626 1.00 61.40 H new ATOM 0 HG21 ILE A 126 -6.660 13.841 8.072 1.00 13.43 H new ATOM 0 HG22 ILE A 126 -7.742 14.585 6.870 1.00 13.43 H new ATOM 0 HG23 ILE A 126 -7.056 12.970 6.572 1.00 13.43 H new ATOM 0 HD11 ILE A 126 -3.590 11.791 6.668 1.00 73.42 H new ATOM 0 HD12 ILE A 126 -5.304 11.913 7.130 1.00 73.42 H new ATOM 0 HD13 ILE A 126 -4.832 12.050 5.420 1.00 73.42 H new