USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 492 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 Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.694 K(o=0.69,f=-3.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 38 CYS SG : rot -98:sc= -0.406 USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= -0.216 (180deg=-0.346) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.904 USER MOD Single : A 47 THR OG1 : rot -72:sc= 0.129 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 177:sc= 0.326 (180deg=0.325) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ -170:sc= -0.0144 (180deg=-0.141) USER MOD Single : A 63 GLN : amide:sc= -0.0127 K(o=-0.013,f=-0.76) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 13 -3.679 7.276 8.607 1.00 73.22 N ATOM 209 CA CYS A 13 -3.715 5.809 8.709 1.00 4.14 C ATOM 210 C CYS A 13 -4.633 5.404 9.873 1.00 61.13 C ATOM 211 O CYS A 13 -4.459 5.885 11.002 1.00 33.51 O ATOM 212 CB CYS A 13 -2.294 5.245 8.922 1.00 30.55 C ATOM 213 SG CYS A 13 -2.242 3.452 9.248 1.00 2.24 S ATOM 0 HA CYS A 13 -4.106 5.395 7.780 1.00 4.14 H new ATOM 0 HB2 CYS A 13 -1.694 5.460 8.038 1.00 30.55 H new ATOM 0 HB3 CYS A 13 -1.829 5.768 9.757 1.00 30.55 H new ATOM 218 N SER A 14 -5.619 4.540 9.581 1.00 60.55 N ATOM 219 CA SER A 14 -6.592 4.058 10.577 1.00 4.31 C ATOM 220 C SER A 14 -6.089 2.728 11.186 1.00 20.50 C ATOM 221 O SER A 14 -6.201 1.676 10.551 1.00 34.03 O ATOM 222 CB SER A 14 -7.988 3.890 9.910 1.00 31.33 C ATOM 223 OG SER A 14 -8.980 3.550 10.861 1.00 3.10 O ATOM 0 H SER A 14 -5.765 4.155 8.648 1.00 60.55 H new ATOM 0 HA SER A 14 -6.692 4.785 11.383 1.00 4.31 H new ATOM 0 HB2 SER A 14 -8.266 4.817 9.408 1.00 31.33 H new ATOM 0 HB3 SER A 14 -7.936 3.116 9.144 1.00 31.33 H new ATOM 0 HG SER A 14 -9.845 3.453 10.411 1.00 3.10 H new ATOM 229 N GLY A 15 -5.484 2.811 12.396 1.00 13.04 N ATOM 230 CA GLY A 15 -4.976 1.629 13.123 1.00 4.00 C ATOM 231 C GLY A 15 -3.838 0.915 12.390 1.00 12.31 C ATOM 232 O GLY A 15 -3.030 1.566 11.712 1.00 0.31 O ATOM 0 H GLY A 15 -5.337 3.692 12.889 1.00 13.04 H new ATOM 0 HA2 GLY A 15 -4.627 1.938 14.108 1.00 4.00 H new ATOM 0 HA3 GLY A 15 -5.795 0.927 13.280 1.00 4.00 H new ATOM 236 N VAL A 16 -3.759 -0.424 12.560 1.00 22.21 N ATOM 237 CA VAL A 16 -2.817 -1.294 11.817 1.00 32.11 C ATOM 238 C VAL A 16 -3.613 -2.466 11.212 1.00 71.14 C ATOM 239 O VAL A 16 -4.367 -3.133 11.927 1.00 11.22 O ATOM 240 CB VAL A 16 -1.652 -1.877 12.719 1.00 70.54 C ATOM 241 CG1 VAL A 16 -0.660 -2.726 11.879 1.00 62.34 C ATOM 242 CG2 VAL A 16 -0.905 -0.756 13.478 1.00 45.21 C ATOM 0 H VAL A 16 -4.348 -0.934 13.218 1.00 22.21 H new ATOM 0 HA VAL A 16 -2.345 -0.681 11.050 1.00 32.11 H new ATOM 0 HB VAL A 16 -2.114 -2.530 13.459 1.00 70.54 H new ATOM 0 HG11 VAL A 16 0.127 -3.112 12.526 1.00 62.34 H new ATOM 0 HG12 VAL A 16 -1.192 -3.559 11.419 1.00 62.34 H new ATOM 0 HG13 VAL A 16 -0.218 -2.104 11.101 1.00 62.34 H new ATOM 0 HG21 VAL A 16 -0.113 -1.193 14.086 1.00 45.21 H new ATOM 0 HG22 VAL A 16 -0.469 -0.059 12.762 1.00 45.21 H new ATOM 0 HG23 VAL A 16 -1.605 -0.224 14.122 1.00 45.21 H new ATOM 252 N ILE A 17 -3.441 -2.710 9.900 1.00 43.53 N ATOM 253 CA ILE A 17 -4.022 -3.896 9.232 1.00 71.43 C ATOM 254 C ILE A 17 -2.921 -4.961 9.030 1.00 1.03 C ATOM 255 O ILE A 17 -1.889 -4.706 8.396 1.00 61.41 O ATOM 256 CB ILE A 17 -4.757 -3.558 7.860 1.00 51.31 C ATOM 257 CG1 ILE A 17 -3.817 -2.863 6.816 1.00 71.13 C ATOM 258 CG2 ILE A 17 -6.016 -2.692 8.120 1.00 22.50 C ATOM 259 CD1 ILE A 17 -4.423 -2.673 5.427 1.00 61.10 C ATOM 0 H ILE A 17 -2.905 -2.104 9.279 1.00 43.53 H new ATOM 0 HA ILE A 17 -4.801 -4.288 9.886 1.00 71.43 H new ATOM 0 HB ILE A 17 -5.057 -4.510 7.422 1.00 51.31 H new ATOM 0 HG12 ILE A 17 -3.525 -1.887 7.205 1.00 71.13 H new ATOM 0 HG13 ILE A 17 -2.906 -3.453 6.721 1.00 71.13 H new ATOM 0 HG21 ILE A 17 -6.507 -2.470 7.172 1.00 22.50 H new ATOM 0 HG22 ILE A 17 -6.705 -3.236 8.766 1.00 22.50 H new ATOM 0 HG23 ILE A 17 -5.723 -1.760 8.604 1.00 22.50 H new ATOM 0 HD11 ILE A 17 -3.697 -2.185 4.777 1.00 61.10 H new ATOM 0 HD12 ILE A 17 -4.688 -3.644 5.010 1.00 61.10 H new ATOM 0 HD13 ILE A 17 -5.317 -2.054 5.502 1.00 61.10 H new ATOM 271 N SER A 18 -3.126 -6.138 9.643 1.00 74.44 N ATOM 272 CA SER A 18 -2.247 -7.312 9.473 1.00 72.33 C ATOM 273 C SER A 18 -2.826 -8.284 8.422 1.00 41.40 C ATOM 274 O SER A 18 -2.291 -9.384 8.223 1.00 31.25 O ATOM 275 CB SER A 18 -2.062 -8.007 10.843 1.00 52.31 C ATOM 276 OG SER A 18 -3.315 -8.294 11.452 1.00 34.31 O ATOM 0 H SER A 18 -3.910 -6.305 10.274 1.00 74.44 H new ATOM 0 HA SER A 18 -1.273 -6.987 9.107 1.00 72.33 H new ATOM 0 HB2 SER A 18 -1.500 -8.931 10.711 1.00 52.31 H new ATOM 0 HB3 SER A 18 -1.474 -7.367 11.501 1.00 52.31 H new ATOM 0 HG SER A 18 -3.166 -8.734 12.315 1.00 34.31 H new ATOM 282 N THR A 19 -3.925 -7.861 7.763 1.00 10.25 N ATOM 283 CA THR A 19 -4.581 -8.621 6.700 1.00 64.31 C ATOM 284 C THR A 19 -3.786 -8.481 5.394 1.00 33.11 C ATOM 285 O THR A 19 -3.479 -7.356 4.970 1.00 20.41 O ATOM 286 CB THR A 19 -6.044 -8.100 6.489 1.00 63.25 C ATOM 287 OG1 THR A 19 -6.744 -8.118 7.747 1.00 11.34 O ATOM 288 CG2 THR A 19 -6.836 -8.927 5.455 1.00 44.21 C ATOM 0 H THR A 19 -4.380 -6.970 7.963 1.00 10.25 H new ATOM 0 HA THR A 19 -4.618 -9.672 6.988 1.00 64.31 H new ATOM 0 HB THR A 19 -5.968 -7.085 6.099 1.00 63.25 H new ATOM 0 HG1 THR A 19 -7.659 -7.791 7.617 1.00 11.34 H new ATOM 0 HG21 THR A 19 -7.841 -8.517 5.354 1.00 44.21 H new ATOM 0 HG22 THR A 19 -6.329 -8.887 4.491 1.00 44.21 H new ATOM 0 HG23 THR A 19 -6.899 -9.963 5.789 1.00 44.21 H new ATOM 296 N VAL A 20 -3.448 -9.626 4.771 1.00 30.20 N ATOM 297 CA VAL A 20 -2.830 -9.640 3.439 1.00 71.52 C ATOM 298 C VAL A 20 -3.932 -9.315 2.422 1.00 51.10 C ATOM 299 O VAL A 20 -4.877 -10.100 2.237 1.00 55.43 O ATOM 300 CB VAL A 20 -2.131 -11.018 3.108 1.00 52.12 C ATOM 301 CG1 VAL A 20 -1.618 -11.068 1.644 1.00 53.43 C ATOM 302 CG2 VAL A 20 -0.974 -11.293 4.101 1.00 51.11 C ATOM 0 H VAL A 20 -3.594 -10.552 5.172 1.00 30.20 H new ATOM 0 HA VAL A 20 -2.034 -8.897 3.399 1.00 71.52 H new ATOM 0 HB VAL A 20 -2.881 -11.801 3.218 1.00 52.12 H new ATOM 0 HG11 VAL A 20 -1.144 -12.032 1.457 1.00 53.43 H new ATOM 0 HG12 VAL A 20 -2.457 -10.937 0.960 1.00 53.43 H new ATOM 0 HG13 VAL A 20 -0.893 -10.270 1.485 1.00 53.43 H new ATOM 0 HG21 VAL A 20 -0.504 -12.246 3.858 1.00 51.11 H new ATOM 0 HG22 VAL A 20 -0.235 -10.495 4.028 1.00 51.11 H new ATOM 0 HG23 VAL A 20 -1.368 -11.331 5.117 1.00 51.11 H new ATOM 312 N VAL A 21 -3.817 -8.132 1.820 1.00 22.31 N ATOM 313 CA VAL A 21 -4.820 -7.597 0.891 1.00 63.14 C ATOM 314 C VAL A 21 -4.615 -8.235 -0.487 1.00 75.22 C ATOM 315 O VAL A 21 -3.464 -8.424 -0.915 1.00 15.52 O ATOM 316 CB VAL A 21 -4.719 -6.027 0.794 1.00 21.11 C ATOM 317 CG1 VAL A 21 -5.870 -5.428 -0.051 1.00 40.04 C ATOM 318 CG2 VAL A 21 -4.666 -5.392 2.205 1.00 74.24 C ATOM 0 H VAL A 21 -3.021 -7.511 1.962 1.00 22.31 H new ATOM 0 HA VAL A 21 -5.816 -7.840 1.262 1.00 63.14 H new ATOM 0 HB VAL A 21 -3.788 -5.787 0.280 1.00 21.11 H new ATOM 0 HG11 VAL A 21 -5.764 -4.344 -0.093 1.00 40.04 H new ATOM 0 HG12 VAL A 21 -5.831 -5.836 -1.061 1.00 40.04 H new ATOM 0 HG13 VAL A 21 -6.827 -5.682 0.406 1.00 40.04 H new ATOM 0 HG21 VAL A 21 -4.596 -4.308 2.114 1.00 74.24 H new ATOM 0 HG22 VAL A 21 -5.570 -5.653 2.755 1.00 74.24 H new ATOM 0 HG23 VAL A 21 -3.794 -5.768 2.741 1.00 74.24 H new ATOM 328 N GLY A 22 -5.733 -8.585 -1.152 1.00 54.44 N ATOM 329 CA GLY A 22 -5.700 -9.249 -2.450 1.00 3.03 C ATOM 330 C GLY A 22 -4.986 -8.422 -3.509 1.00 0.23 C ATOM 331 O GLY A 22 -5.353 -7.266 -3.734 1.00 15.12 O ATOM 0 H GLY A 22 -6.674 -8.413 -0.799 1.00 54.44 H new ATOM 0 HA2 GLY A 22 -5.201 -10.213 -2.349 1.00 3.03 H new ATOM 0 HA3 GLY A 22 -6.720 -9.451 -2.778 1.00 3.03 H new ATOM 335 N LEU A 23 -3.964 -9.019 -4.144 1.00 33.23 N ATOM 336 CA LEU A 23 -3.159 -8.360 -5.194 1.00 24.20 C ATOM 337 C LEU A 23 -4.086 -7.916 -6.354 1.00 43.23 C ATOM 338 O LEU A 23 -3.890 -6.852 -6.949 1.00 72.04 O ATOM 339 CB LEU A 23 -2.023 -9.340 -5.655 1.00 54.13 C ATOM 340 CG LEU A 23 -0.775 -8.737 -6.415 1.00 34.33 C ATOM 341 CD1 LEU A 23 0.414 -9.735 -6.431 1.00 54.24 C ATOM 342 CD2 LEU A 23 -1.122 -8.305 -7.858 1.00 13.41 C ATOM 0 H LEU A 23 -3.669 -9.975 -3.945 1.00 33.23 H new ATOM 0 HA LEU A 23 -2.678 -7.459 -4.813 1.00 24.20 H new ATOM 0 HB2 LEU A 23 -1.654 -9.860 -4.771 1.00 54.13 H new ATOM 0 HB3 LEU A 23 -2.475 -10.092 -6.302 1.00 54.13 H new ATOM 0 HG LEU A 23 -0.478 -7.846 -5.861 1.00 34.33 H new ATOM 0 HD11 LEU A 23 1.256 -9.290 -6.961 1.00 54.24 H new ATOM 0 HD12 LEU A 23 0.710 -9.965 -5.407 1.00 54.24 H new ATOM 0 HD13 LEU A 23 0.112 -10.653 -6.936 1.00 54.24 H new ATOM 0 HD21 LEU A 23 -0.233 -7.897 -8.339 1.00 13.41 H new ATOM 0 HD22 LEU A 23 -1.476 -9.169 -8.421 1.00 13.41 H new ATOM 0 HD23 LEU A 23 -1.902 -7.544 -7.832 1.00 13.41 H new ATOM 354 N ASN A 24 -5.133 -8.729 -6.605 1.00 44.12 N ATOM 355 CA ASN A 24 -6.155 -8.455 -7.628 1.00 11.32 C ATOM 356 C ASN A 24 -6.991 -7.202 -7.279 1.00 54.12 C ATOM 357 O ASN A 24 -7.409 -6.465 -8.174 1.00 74.14 O ATOM 358 CB ASN A 24 -7.079 -9.690 -7.790 1.00 13.50 C ATOM 359 CG ASN A 24 -8.094 -9.556 -8.934 1.00 41.33 C ATOM 360 OD1 ASN A 24 -7.818 -9.919 -10.077 1.00 14.31 O ATOM 361 ND2 ASN A 24 -9.256 -8.999 -8.652 1.00 22.54 N ATOM 0 H ASN A 24 -5.291 -9.600 -6.098 1.00 44.12 H new ATOM 0 HA ASN A 24 -5.645 -8.256 -8.570 1.00 11.32 H new ATOM 0 HB2 ASN A 24 -6.464 -10.573 -7.964 1.00 13.50 H new ATOM 0 HB3 ASN A 24 -7.617 -9.855 -6.856 1.00 13.50 H new ATOM 0 HD21 ASN A 24 -9.948 -8.861 -9.389 1.00 22.54 H new ATOM 0 HD22 ASN A 24 -9.463 -8.706 -7.697 1.00 22.54 H new ATOM 368 N ILE A 25 -7.242 -6.956 -5.966 1.00 63.33 N ATOM 369 CA ILE A 25 -8.069 -5.799 -5.537 1.00 43.42 C ATOM 370 C ILE A 25 -7.211 -4.548 -5.248 1.00 31.03 C ATOM 371 O ILE A 25 -7.751 -3.524 -4.837 1.00 3.53 O ATOM 372 CB ILE A 25 -9.039 -6.120 -4.323 1.00 14.35 C ATOM 373 CG1 ILE A 25 -8.265 -6.341 -2.986 1.00 25.33 C ATOM 374 CG2 ILE A 25 -9.938 -7.337 -4.655 1.00 70.42 C ATOM 375 CD1 ILE A 25 -9.144 -6.554 -1.754 1.00 54.10 C ATOM 0 H ILE A 25 -6.891 -7.531 -5.200 1.00 63.33 H new ATOM 0 HA ILE A 25 -8.712 -5.579 -6.389 1.00 43.42 H new ATOM 0 HB ILE A 25 -9.674 -5.246 -4.175 1.00 14.35 H new ATOM 0 HG12 ILE A 25 -7.612 -7.206 -3.101 1.00 25.33 H new ATOM 0 HG13 ILE A 25 -7.622 -5.478 -2.810 1.00 25.33 H new ATOM 0 HG21 ILE A 25 -10.597 -7.543 -3.812 1.00 70.42 H new ATOM 0 HG22 ILE A 25 -10.537 -7.116 -5.538 1.00 70.42 H new ATOM 0 HG23 ILE A 25 -9.313 -8.209 -4.849 1.00 70.42 H new ATOM 0 HD11 ILE A 25 -8.513 -6.698 -0.877 1.00 54.10 H new ATOM 0 HD12 ILE A 25 -9.779 -5.681 -1.604 1.00 54.10 H new ATOM 0 HD13 ILE A 25 -9.768 -7.435 -1.900 1.00 54.10 H new ATOM 387 N ILE A 26 -5.882 -4.632 -5.485 1.00 33.52 N ATOM 388 CA ILE A 26 -5.000 -3.442 -5.485 1.00 10.23 C ATOM 389 C ILE A 26 -5.167 -2.708 -6.830 1.00 15.50 C ATOM 390 O ILE A 26 -5.147 -3.345 -7.893 1.00 5.05 O ATOM 391 CB ILE A 26 -3.468 -3.806 -5.291 1.00 11.32 C ATOM 392 CG1 ILE A 26 -3.225 -4.725 -4.041 1.00 53.24 C ATOM 393 CG2 ILE A 26 -2.595 -2.517 -5.213 1.00 2.21 C ATOM 394 CD1 ILE A 26 -3.582 -4.135 -2.693 1.00 65.33 C ATOM 0 H ILE A 26 -5.398 -5.509 -5.678 1.00 33.52 H new ATOM 0 HA ILE A 26 -5.294 -2.817 -4.642 1.00 10.23 H new ATOM 0 HB ILE A 26 -3.164 -4.377 -6.168 1.00 11.32 H new ATOM 0 HG12 ILE A 26 -3.798 -5.643 -4.175 1.00 53.24 H new ATOM 0 HG13 ILE A 26 -2.172 -5.006 -4.023 1.00 53.24 H new ATOM 0 HG21 ILE A 26 -1.549 -2.793 -5.080 1.00 2.21 H new ATOM 0 HG22 ILE A 26 -2.705 -1.947 -6.135 1.00 2.21 H new ATOM 0 HG23 ILE A 26 -2.920 -1.908 -4.369 1.00 2.21 H new ATOM 0 HD11 ILE A 26 -3.370 -4.863 -1.910 1.00 65.33 H new ATOM 0 HD12 ILE A 26 -2.991 -3.235 -2.522 1.00 65.33 H new ATOM 0 HD13 ILE A 26 -4.642 -3.882 -2.676 1.00 65.33 H new ATOM 406 N ASP A 27 -5.349 -1.384 -6.771 1.00 43.41 N ATOM 407 CA ASP A 27 -5.429 -0.522 -7.972 1.00 13.32 C ATOM 408 C ASP A 27 -4.098 0.216 -8.175 1.00 50.32 C ATOM 409 O ASP A 27 -3.462 0.091 -9.229 1.00 51.55 O ATOM 410 CB ASP A 27 -6.613 0.473 -7.826 1.00 41.13 C ATOM 411 CG ASP A 27 -6.627 1.632 -8.845 1.00 63.13 C ATOM 412 OD1 ASP A 27 -6.682 2.808 -8.425 1.00 13.41 O ATOM 413 OD2 ASP A 27 -6.615 1.370 -10.071 1.00 72.33 O ATOM 0 H ASP A 27 -5.446 -0.873 -5.893 1.00 43.41 H new ATOM 0 HA ASP A 27 -5.610 -1.137 -8.854 1.00 13.32 H new ATOM 0 HB2 ASP A 27 -7.547 -0.082 -7.918 1.00 41.13 H new ATOM 0 HB3 ASP A 27 -6.591 0.894 -6.821 1.00 41.13 H new ATOM 418 N ARG A 28 -3.668 0.956 -7.139 1.00 34.32 N ATOM 419 CA ARG A 28 -2.427 1.753 -7.172 1.00 72.04 C ATOM 420 C ARG A 28 -1.740 1.758 -5.798 1.00 62.35 C ATOM 421 O ARG A 28 -2.385 1.567 -4.762 1.00 64.21 O ATOM 422 CB ARG A 28 -2.709 3.214 -7.639 1.00 70.24 C ATOM 423 CG ARG A 28 -2.847 3.413 -9.170 1.00 64.21 C ATOM 424 CD ARG A 28 -3.082 4.887 -9.547 1.00 32.12 C ATOM 425 NE ARG A 28 -2.070 5.771 -8.929 1.00 43.21 N ATOM 426 CZ ARG A 28 -2.330 6.807 -8.106 1.00 21.02 C ATOM 427 NH1 ARG A 28 -3.583 7.131 -7.779 1.00 30.10 N ATOM 428 NH2 ARG A 28 -1.327 7.493 -7.575 1.00 53.25 N ATOM 0 H ARG A 28 -4.171 1.019 -6.254 1.00 34.32 H new ATOM 0 HA ARG A 28 -1.756 1.286 -7.893 1.00 72.04 H new ATOM 0 HB2 ARG A 28 -3.627 3.558 -7.162 1.00 70.24 H new ATOM 0 HB3 ARG A 28 -1.903 3.853 -7.279 1.00 70.24 H new ATOM 0 HG2 ARG A 28 -1.945 3.053 -9.664 1.00 64.21 H new ATOM 0 HG3 ARG A 28 -3.675 2.809 -9.540 1.00 64.21 H new ATOM 0 HD2 ARG A 28 -3.049 4.996 -10.631 1.00 32.12 H new ATOM 0 HD3 ARG A 28 -4.078 5.192 -9.226 1.00 32.12 H new ATOM 0 HE ARG A 28 -1.091 5.581 -9.144 1.00 43.21 H new ATOM 0 HH11 ARG A 28 -4.364 6.591 -8.153 1.00 30.10 H new ATOM 0 HH12 ARG A 28 -3.760 7.918 -7.155 1.00 30.10 H new ATOM 0 HH21 ARG A 28 -0.363 7.236 -7.790 1.00 53.25 H new ATOM 0 HH22 ARG A 28 -1.519 8.277 -6.952 1.00 53.25 H new ATOM 442 N ILE A 29 -0.417 1.996 -5.833 1.00 23.01 N ATOM 443 CA ILE A 29 0.445 2.114 -4.648 1.00 62.40 C ATOM 444 C ILE A 29 0.955 3.566 -4.571 1.00 32.12 C ATOM 445 O ILE A 29 1.708 4.000 -5.452 1.00 54.14 O ATOM 446 CB ILE A 29 1.675 1.121 -4.760 1.00 4.23 C ATOM 447 CG1 ILE A 29 1.186 -0.350 -4.971 1.00 74.41 C ATOM 448 CG2 ILE A 29 2.606 1.223 -3.527 1.00 51.21 C ATOM 449 CD1 ILE A 29 2.290 -1.343 -5.305 1.00 15.40 C ATOM 0 H ILE A 29 0.093 2.114 -6.708 1.00 23.01 H new ATOM 0 HA ILE A 29 -0.120 1.859 -3.751 1.00 62.40 H new ATOM 0 HB ILE A 29 2.256 1.417 -5.633 1.00 4.23 H new ATOM 0 HG12 ILE A 29 0.677 -0.683 -4.066 1.00 74.41 H new ATOM 0 HG13 ILE A 29 0.449 -0.362 -5.774 1.00 74.41 H new ATOM 0 HG21 ILE A 29 3.437 0.527 -3.640 1.00 51.21 H new ATOM 0 HG22 ILE A 29 2.992 2.239 -3.445 1.00 51.21 H new ATOM 0 HG23 ILE A 29 2.045 0.974 -2.626 1.00 51.21 H new ATOM 0 HD11 ILE A 29 1.859 -2.336 -5.434 1.00 15.40 H new ATOM 0 HD12 ILE A 29 2.785 -1.040 -6.227 1.00 15.40 H new ATOM 0 HD13 ILE A 29 3.017 -1.365 -4.493 1.00 15.40 H new ATOM 461 N GLN A 30 0.509 4.322 -3.558 1.00 72.04 N ATOM 462 CA GLN A 30 0.952 5.714 -3.336 1.00 14.03 C ATOM 463 C GLN A 30 1.957 5.735 -2.168 1.00 11.33 C ATOM 464 O GLN A 30 1.670 5.216 -1.091 1.00 63.24 O ATOM 465 CB GLN A 30 -0.268 6.635 -3.034 1.00 34.55 C ATOM 466 CG GLN A 30 0.094 8.124 -2.828 1.00 44.33 C ATOM 467 CD GLN A 30 -1.108 9.032 -2.566 1.00 54.00 C ATOM 468 OE1 GLN A 30 -2.103 8.622 -1.974 1.00 22.11 O ATOM 469 NE2 GLN A 30 -1.027 10.278 -3.006 1.00 15.05 N ATOM 0 H GLN A 30 -0.167 3.991 -2.869 1.00 72.04 H new ATOM 0 HA GLN A 30 1.436 6.093 -4.236 1.00 14.03 H new ATOM 0 HB2 GLN A 30 -0.980 6.557 -3.856 1.00 34.55 H new ATOM 0 HB3 GLN A 30 -0.772 6.269 -2.140 1.00 34.55 H new ATOM 0 HG2 GLN A 30 0.786 8.205 -1.990 1.00 44.33 H new ATOM 0 HG3 GLN A 30 0.621 8.484 -3.712 1.00 44.33 H new ATOM 0 HE21 GLN A 30 -0.189 10.593 -3.495 1.00 15.05 H new ATOM 0 HE22 GLN A 30 -1.803 10.923 -2.856 1.00 15.05 H new ATOM 478 N VAL A 31 3.132 6.333 -2.400 1.00 62.43 N ATOM 479 CA VAL A 31 4.215 6.408 -1.402 1.00 5.40 C ATOM 480 C VAL A 31 4.221 7.810 -0.756 1.00 41.24 C ATOM 481 O VAL A 31 4.343 8.822 -1.455 1.00 43.30 O ATOM 482 CB VAL A 31 5.622 6.097 -2.058 1.00 44.40 C ATOM 483 CG1 VAL A 31 6.775 6.244 -1.036 1.00 25.30 C ATOM 484 CG2 VAL A 31 5.632 4.686 -2.708 1.00 41.24 C ATOM 0 H VAL A 31 3.363 6.781 -3.287 1.00 62.43 H new ATOM 0 HA VAL A 31 4.035 5.655 -0.635 1.00 5.40 H new ATOM 0 HB VAL A 31 5.786 6.835 -2.843 1.00 44.40 H new ATOM 0 HG11 VAL A 31 7.724 6.022 -1.524 1.00 25.30 H new ATOM 0 HG12 VAL A 31 6.793 7.264 -0.653 1.00 25.30 H new ATOM 0 HG13 VAL A 31 6.620 5.549 -0.211 1.00 25.30 H new ATOM 0 HG21 VAL A 31 6.610 4.497 -3.152 1.00 41.24 H new ATOM 0 HG22 VAL A 31 5.427 3.933 -1.947 1.00 41.24 H new ATOM 0 HG23 VAL A 31 4.867 4.637 -3.482 1.00 41.24 H new ATOM 494 N THR A 32 4.047 7.850 0.580 1.00 20.14 N ATOM 495 CA THR A 32 4.124 9.084 1.377 1.00 32.43 C ATOM 496 C THR A 32 5.554 9.214 1.944 1.00 55.33 C ATOM 497 O THR A 32 5.938 8.402 2.786 1.00 64.05 O ATOM 498 CB THR A 32 3.075 9.056 2.539 1.00 65.22 C ATOM 499 OG1 THR A 32 1.784 8.725 2.006 1.00 71.11 O ATOM 500 CG2 THR A 32 3.008 10.396 3.311 1.00 24.45 C ATOM 0 H THR A 32 3.848 7.019 1.137 1.00 20.14 H new ATOM 0 HA THR A 32 3.897 9.943 0.746 1.00 32.43 H new ATOM 0 HB THR A 32 3.392 8.297 3.254 1.00 65.22 H new ATOM 0 HG1 THR A 32 1.126 8.705 2.732 1.00 71.11 H new ATOM 0 HG21 THR A 32 2.265 10.322 4.105 1.00 24.45 H new ATOM 0 HG22 THR A 32 3.983 10.615 3.746 1.00 24.45 H new ATOM 0 HG23 THR A 32 2.728 11.197 2.626 1.00 24.45 H new ATOM 508 N PRO A 33 6.377 10.204 1.456 1.00 35.24 N ATOM 509 CA PRO A 33 7.772 10.408 1.940 1.00 52.20 C ATOM 510 C PRO A 33 7.827 10.945 3.397 1.00 14.31 C ATOM 511 O PRO A 33 6.859 11.565 3.864 1.00 2.30 O ATOM 512 CB PRO A 33 8.365 11.438 0.919 1.00 71.32 C ATOM 513 CG PRO A 33 7.391 11.466 -0.228 1.00 13.51 C ATOM 514 CD PRO A 33 6.043 11.191 0.391 1.00 23.12 C ATOM 0 HA PRO A 33 8.334 9.475 1.982 1.00 52.20 H new ATOM 0 HB2 PRO A 33 8.469 12.424 1.371 1.00 71.32 H new ATOM 0 HB3 PRO A 33 9.357 11.134 0.585 1.00 71.32 H new ATOM 0 HG2 PRO A 33 7.403 12.433 -0.731 1.00 13.51 H new ATOM 0 HG3 PRO A 33 7.642 10.714 -0.976 1.00 13.51 H new ATOM 0 HD2 PRO A 33 5.592 12.095 0.801 1.00 23.12 H new ATOM 0 HD3 PRO A 33 5.338 10.784 -0.334 1.00 23.12 H new ATOM 522 N PRO A 34 8.964 10.726 4.141 1.00 72.40 N ATOM 523 CA PRO A 34 9.125 11.250 5.513 1.00 5.23 C ATOM 524 C PRO A 34 9.533 12.745 5.520 1.00 44.31 C ATOM 525 O PRO A 34 9.943 13.297 4.486 1.00 5.21 O ATOM 526 CB PRO A 34 10.225 10.340 6.101 1.00 30.34 C ATOM 527 CG PRO A 34 11.088 9.978 4.931 1.00 75.51 C ATOM 528 CD PRO A 34 10.176 9.965 3.710 1.00 30.51 C ATOM 0 HA PRO A 34 8.202 11.228 6.092 1.00 5.23 H new ATOM 0 HB2 PRO A 34 10.798 10.858 6.870 1.00 30.34 H new ATOM 0 HB3 PRO A 34 9.797 9.452 6.567 1.00 30.34 H new ATOM 0 HG2 PRO A 34 11.895 10.700 4.805 1.00 75.51 H new ATOM 0 HG3 PRO A 34 11.553 9.003 5.079 1.00 75.51 H new ATOM 0 HD2 PRO A 34 10.655 10.435 2.851 1.00 30.51 H new ATOM 0 HD3 PRO A 34 9.922 8.947 3.415 1.00 30.51 H new ATOM 536 N GLY A 35 9.409 13.396 6.692 1.00 51.13 N ATOM 537 CA GLY A 35 9.647 14.838 6.826 1.00 64.15 C ATOM 538 C GLY A 35 8.415 15.669 6.463 1.00 5.12 C ATOM 539 O GLY A 35 7.994 16.535 7.239 1.00 12.24 O ATOM 0 H GLY A 35 9.143 12.938 7.564 1.00 51.13 H new ATOM 0 HA2 GLY A 35 9.943 15.061 7.851 1.00 64.15 H new ATOM 0 HA3 GLY A 35 10.479 15.127 6.184 1.00 64.15 H new ATOM 543 N ASN A 36 7.848 15.402 5.269 1.00 75.12 N ATOM 544 CA ASN A 36 6.683 16.132 4.727 1.00 22.31 C ATOM 545 C ASN A 36 5.381 15.676 5.415 1.00 41.10 C ATOM 546 O ASN A 36 4.670 14.798 4.908 1.00 62.13 O ATOM 547 CB ASN A 36 6.600 15.950 3.180 1.00 71.45 C ATOM 548 CG ASN A 36 7.816 16.508 2.433 1.00 15.22 C ATOM 549 OD1 ASN A 36 8.446 17.472 2.872 1.00 45.40 O ATOM 550 ND2 ASN A 36 8.141 15.927 1.288 1.00 12.41 N ATOM 0 H ASN A 36 8.188 14.668 4.648 1.00 75.12 H new ATOM 0 HA ASN A 36 6.811 17.194 4.936 1.00 22.31 H new ATOM 0 HB2 ASN A 36 6.499 14.889 2.952 1.00 71.45 H new ATOM 0 HB3 ASN A 36 5.700 16.442 2.812 1.00 71.45 H new ATOM 0 HD21 ASN A 36 8.931 16.276 0.745 1.00 12.41 H new ATOM 0 HD22 ASN A 36 7.601 15.130 0.949 1.00 12.41 H new ATOM 557 N GLY A 37 5.134 16.227 6.623 1.00 12.13 N ATOM 558 CA GLY A 37 3.910 15.959 7.396 1.00 15.21 C ATOM 559 C GLY A 37 3.901 14.621 8.131 1.00 43.00 C ATOM 560 O GLY A 37 3.084 14.417 9.025 1.00 31.32 O ATOM 0 H GLY A 37 5.778 16.868 7.086 1.00 12.13 H new ATOM 0 HA2 GLY A 37 3.773 16.759 8.124 1.00 15.21 H new ATOM 0 HA3 GLY A 37 3.055 15.993 6.721 1.00 15.21 H new ATOM 564 N CYS A 38 4.815 13.712 7.772 1.00 1.43 N ATOM 565 CA CYS A 38 4.850 12.352 8.324 1.00 10.05 C ATOM 566 C CYS A 38 6.292 12.022 8.762 1.00 11.23 C ATOM 567 O CYS A 38 7.220 12.276 7.999 1.00 1.11 O ATOM 568 CB CYS A 38 4.348 11.341 7.267 1.00 1.25 C ATOM 569 SG CYS A 38 3.926 9.715 7.965 1.00 23.34 S ATOM 0 H CYS A 38 5.551 13.898 7.091 1.00 1.43 H new ATOM 0 HA CYS A 38 4.194 12.286 9.192 1.00 10.05 H new ATOM 0 HB2 CYS A 38 3.470 11.753 6.769 1.00 1.25 H new ATOM 0 HB3 CYS A 38 5.116 11.212 6.504 1.00 1.25 H new ATOM 0 HG CYS A 38 4.920 8.896 7.789 1.00 23.34 H new ATOM 574 N PRO A 39 6.516 11.456 9.999 1.00 3.32 N ATOM 575 CA PRO A 39 7.876 11.114 10.490 1.00 14.43 C ATOM 576 C PRO A 39 8.389 9.754 9.949 1.00 54.20 C ATOM 577 O PRO A 39 9.471 9.293 10.339 1.00 1.30 O ATOM 578 CB PRO A 39 7.672 11.092 12.022 1.00 51.14 C ATOM 579 CG PRO A 39 6.261 10.608 12.212 1.00 33.33 C ATOM 580 CD PRO A 39 5.472 11.105 11.008 1.00 74.10 C ATOM 0 HA PRO A 39 8.639 11.818 10.158 1.00 14.43 H new ATOM 0 HB2 PRO A 39 8.387 10.428 12.507 1.00 51.14 H new ATOM 0 HB3 PRO A 39 7.813 12.083 12.455 1.00 51.14 H new ATOM 0 HG2 PRO A 39 6.228 9.520 12.276 1.00 33.33 H new ATOM 0 HG3 PRO A 39 5.839 10.995 13.140 1.00 33.33 H new ATOM 0 HD2 PRO A 39 4.797 10.337 10.631 1.00 74.10 H new ATOM 0 HD3 PRO A 39 4.860 11.970 11.264 1.00 74.10 H new ATOM 588 N LYS A 40 7.612 9.138 9.037 1.00 45.24 N ATOM 589 CA LYS A 40 7.920 7.830 8.426 1.00 54.25 C ATOM 590 C LYS A 40 7.457 7.827 6.951 1.00 41.43 C ATOM 591 O LYS A 40 6.635 8.660 6.546 1.00 33.00 O ATOM 592 CB LYS A 40 7.194 6.697 9.216 1.00 12.24 C ATOM 593 CG LYS A 40 7.510 5.250 8.747 1.00 33.31 C ATOM 594 CD LYS A 40 8.929 4.753 9.128 1.00 71.23 C ATOM 595 CE LYS A 40 8.979 4.027 10.488 1.00 15.33 C ATOM 596 NZ LYS A 40 8.505 4.867 11.623 1.00 1.22 N ATOM 0 H LYS A 40 6.739 9.542 8.699 1.00 45.24 H new ATOM 0 HA LYS A 40 8.995 7.655 8.463 1.00 54.25 H new ATOM 0 HB2 LYS A 40 7.458 6.785 10.270 1.00 12.24 H new ATOM 0 HB3 LYS A 40 6.118 6.858 9.143 1.00 12.24 H new ATOM 0 HG2 LYS A 40 6.772 4.572 9.176 1.00 33.31 H new ATOM 0 HG3 LYS A 40 7.398 5.199 7.664 1.00 33.31 H new ATOM 0 HD2 LYS A 40 9.291 4.079 8.351 1.00 71.23 H new ATOM 0 HD3 LYS A 40 9.609 5.604 9.154 1.00 71.23 H new ATOM 0 HE2 LYS A 40 8.369 3.125 10.433 1.00 15.33 H new ATOM 0 HE3 LYS A 40 10.003 3.708 10.684 1.00 15.33 H new ATOM 0 HZ1 LYS A 40 8.674 4.367 12.519 1.00 1.22 H new ATOM 0 HZ2 LYS A 40 9.022 5.769 11.627 1.00 1.22 H new ATOM 0 HZ3 LYS A 40 7.487 5.052 11.516 1.00 1.22 H new ATOM 610 N THR A 41 8.025 6.908 6.149 1.00 5.10 N ATOM 611 CA THR A 41 7.518 6.602 4.814 1.00 35.21 C ATOM 612 C THR A 41 6.322 5.641 4.960 1.00 70.02 C ATOM 613 O THR A 41 6.484 4.502 5.417 1.00 34.35 O ATOM 614 CB THR A 41 8.624 5.949 3.930 1.00 15.01 C ATOM 615 OG1 THR A 41 9.806 6.766 3.962 1.00 4.50 O ATOM 616 CG2 THR A 41 8.172 5.757 2.461 1.00 60.10 C ATOM 0 H THR A 41 8.845 6.363 6.414 1.00 5.10 H new ATOM 0 HA THR A 41 7.207 7.525 4.324 1.00 35.21 H new ATOM 0 HB THR A 41 8.829 4.961 4.341 1.00 15.01 H new ATOM 0 HG1 THR A 41 10.502 6.356 3.408 1.00 4.50 H new ATOM 0 HG21 THR A 41 8.979 5.299 1.889 1.00 60.10 H new ATOM 0 HG22 THR A 41 7.294 5.111 2.432 1.00 60.10 H new ATOM 0 HG23 THR A 41 7.924 6.726 2.027 1.00 60.10 H new ATOM 624 N GLU A 42 5.136 6.123 4.587 1.00 61.32 N ATOM 625 CA GLU A 42 3.867 5.374 4.704 1.00 64.21 C ATOM 626 C GLU A 42 3.372 4.971 3.307 1.00 12.13 C ATOM 627 O GLU A 42 3.089 5.840 2.479 1.00 43.23 O ATOM 628 CB GLU A 42 2.796 6.261 5.411 1.00 21.42 C ATOM 629 CG GLU A 42 3.115 6.641 6.875 1.00 1.22 C ATOM 630 CD GLU A 42 3.131 5.442 7.851 1.00 11.51 C ATOM 631 OE1 GLU A 42 4.125 5.262 8.590 1.00 42.14 O ATOM 632 OE2 GLU A 42 2.144 4.675 7.887 1.00 10.35 O ATOM 0 H GLU A 42 5.019 7.055 4.189 1.00 61.32 H new ATOM 0 HA GLU A 42 4.033 4.474 5.297 1.00 64.21 H new ATOM 0 HB2 GLU A 42 2.669 7.177 4.835 1.00 21.42 H new ATOM 0 HB3 GLU A 42 1.841 5.736 5.389 1.00 21.42 H new ATOM 0 HG2 GLU A 42 4.086 7.135 6.907 1.00 1.22 H new ATOM 0 HG3 GLU A 42 2.378 7.366 7.220 1.00 1.22 H new ATOM 639 N VAL A 43 3.279 3.655 3.033 1.00 32.42 N ATOM 640 CA VAL A 43 2.693 3.165 1.772 1.00 35.14 C ATOM 641 C VAL A 43 1.161 3.163 1.908 1.00 72.15 C ATOM 642 O VAL A 43 0.574 2.288 2.559 1.00 14.22 O ATOM 643 CB VAL A 43 3.215 1.731 1.368 1.00 63.05 C ATOM 644 CG1 VAL A 43 2.480 1.192 0.115 1.00 22.41 C ATOM 645 CG2 VAL A 43 4.742 1.744 1.137 1.00 64.21 C ATOM 0 H VAL A 43 3.599 2.919 3.662 1.00 32.42 H new ATOM 0 HA VAL A 43 3.005 3.837 0.972 1.00 35.14 H new ATOM 0 HB VAL A 43 2.998 1.059 2.198 1.00 63.05 H new ATOM 0 HG11 VAL A 43 2.864 0.203 -0.135 1.00 22.41 H new ATOM 0 HG12 VAL A 43 1.412 1.125 0.321 1.00 22.41 H new ATOM 0 HG13 VAL A 43 2.646 1.868 -0.723 1.00 22.41 H new ATOM 0 HG21 VAL A 43 5.077 0.744 0.860 1.00 64.21 H new ATOM 0 HG22 VAL A 43 4.983 2.442 0.336 1.00 64.21 H new ATOM 0 HG23 VAL A 43 5.246 2.054 2.052 1.00 64.21 H new ATOM 655 N VAL A 44 0.540 4.183 1.308 1.00 62.53 N ATOM 656 CA VAL A 44 -0.910 4.332 1.237 1.00 52.34 C ATOM 657 C VAL A 44 -1.388 3.677 -0.068 1.00 30.23 C ATOM 658 O VAL A 44 -1.145 4.197 -1.157 1.00 74.51 O ATOM 659 CB VAL A 44 -1.304 5.866 1.264 1.00 0.14 C ATOM 660 CG1 VAL A 44 -2.827 6.079 1.122 1.00 42.31 C ATOM 661 CG2 VAL A 44 -0.761 6.549 2.546 1.00 10.43 C ATOM 0 H VAL A 44 1.045 4.942 0.850 1.00 62.53 H new ATOM 0 HA VAL A 44 -1.384 3.851 2.093 1.00 52.34 H new ATOM 0 HB VAL A 44 -0.837 6.336 0.399 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.049 7.146 1.146 1.00 42.31 H new ATOM 0 HG12 VAL A 44 -3.166 5.659 0.175 1.00 42.31 H new ATOM 0 HG13 VAL A 44 -3.342 5.583 1.945 1.00 42.31 H new ATOM 0 HG21 VAL A 44 -1.043 7.602 2.544 1.00 10.43 H new ATOM 0 HG22 VAL A 44 -1.183 6.062 3.425 1.00 10.43 H new ATOM 0 HG23 VAL A 44 0.325 6.464 2.571 1.00 10.43 H new ATOM 671 N ILE A 45 -2.060 2.530 0.042 1.00 70.42 N ATOM 672 CA ILE A 45 -2.579 1.806 -1.124 1.00 13.34 C ATOM 673 C ILE A 45 -4.044 2.213 -1.360 1.00 12.21 C ATOM 674 O ILE A 45 -4.818 2.375 -0.410 1.00 21.41 O ATOM 675 CB ILE A 45 -2.476 0.242 -0.942 1.00 45.10 C ATOM 676 CG1 ILE A 45 -0.992 -0.196 -0.766 1.00 20.13 C ATOM 677 CG2 ILE A 45 -3.148 -0.513 -2.113 1.00 12.40 C ATOM 678 CD1 ILE A 45 -0.779 -1.692 -0.603 1.00 51.44 C ATOM 0 H ILE A 45 -2.260 2.078 0.934 1.00 70.42 H new ATOM 0 HA ILE A 45 -1.970 2.072 -1.988 1.00 13.34 H new ATOM 0 HB ILE A 45 -3.018 -0.023 -0.034 1.00 45.10 H new ATOM 0 HG12 ILE A 45 -0.423 0.145 -1.631 1.00 20.13 H new ATOM 0 HG13 ILE A 45 -0.580 0.312 0.106 1.00 20.13 H new ATOM 0 HG21 ILE A 45 -3.057 -1.587 -1.953 1.00 12.40 H new ATOM 0 HG22 ILE A 45 -4.202 -0.241 -2.164 1.00 12.40 H new ATOM 0 HG23 ILE A 45 -2.659 -0.243 -3.049 1.00 12.40 H new ATOM 0 HD11 ILE A 45 0.285 -1.898 -0.487 1.00 51.44 H new ATOM 0 HD12 ILE A 45 -1.314 -2.042 0.280 1.00 51.44 H new ATOM 0 HD13 ILE A 45 -1.155 -2.211 -1.485 1.00 51.44 H new ATOM 690 N TRP A 46 -4.391 2.415 -2.632 1.00 4.23 N ATOM 691 CA TRP A 46 -5.763 2.628 -3.087 1.00 40.43 C ATOM 692 C TRP A 46 -6.226 1.334 -3.752 1.00 60.24 C ATOM 693 O TRP A 46 -5.581 0.859 -4.700 1.00 70.32 O ATOM 694 CB TRP A 46 -5.806 3.814 -4.081 1.00 61.14 C ATOM 695 CG TRP A 46 -5.462 5.134 -3.433 1.00 51.25 C ATOM 696 CD1 TRP A 46 -4.213 5.583 -3.090 1.00 32.45 C ATOM 697 CD2 TRP A 46 -6.374 6.183 -3.082 1.00 23.54 C ATOM 698 NE1 TRP A 46 -4.307 6.819 -2.507 1.00 61.44 N ATOM 699 CE2 TRP A 46 -5.614 7.220 -2.511 1.00 3.30 C ATOM 700 CE3 TRP A 46 -7.763 6.341 -3.191 1.00 44.52 C ATOM 701 CZ2 TRP A 46 -6.192 8.396 -2.047 1.00 53.13 C ATOM 702 CZ3 TRP A 46 -8.337 7.517 -2.740 1.00 53.12 C ATOM 703 CH2 TRP A 46 -7.550 8.533 -2.178 1.00 4.54 C ATOM 0 H TRP A 46 -3.709 2.435 -3.391 1.00 4.23 H new ATOM 0 HA TRP A 46 -6.423 2.875 -2.255 1.00 40.43 H new ATOM 0 HB2 TRP A 46 -5.110 3.623 -4.898 1.00 61.14 H new ATOM 0 HB3 TRP A 46 -6.802 3.878 -4.520 1.00 61.14 H new ATOM 0 HD1 TRP A 46 -3.292 5.043 -3.255 1.00 32.45 H new ATOM 0 HE1 TRP A 46 -3.526 7.355 -2.130 1.00 61.44 H new ATOM 0 HE3 TRP A 46 -8.374 5.560 -3.619 1.00 44.52 H new ATOM 0 HZ2 TRP A 46 -5.592 9.175 -1.599 1.00 53.13 H new ATOM 0 HZ3 TRP A 46 -9.405 7.654 -2.822 1.00 53.12 H new ATOM 0 HH2 TRP A 46 -8.024 9.443 -1.841 1.00 4.54 H new ATOM 714 N THR A 47 -7.295 0.732 -3.214 1.00 32.44 N ATOM 715 CA THR A 47 -7.899 -0.471 -3.800 1.00 24.24 C ATOM 716 C THR A 47 -8.750 -0.094 -5.037 1.00 74.44 C ATOM 717 O THR A 47 -8.993 1.092 -5.299 1.00 31.14 O ATOM 718 CB THR A 47 -8.773 -1.223 -2.738 1.00 32.23 C ATOM 719 OG1 THR A 47 -9.718 -0.313 -2.158 1.00 13.31 O ATOM 720 CG2 THR A 47 -7.911 -1.844 -1.620 1.00 41.12 C ATOM 0 H THR A 47 -7.761 1.061 -2.369 1.00 32.44 H new ATOM 0 HA THR A 47 -7.100 -1.141 -4.119 1.00 24.24 H new ATOM 0 HB THR A 47 -9.293 -2.032 -3.251 1.00 32.23 H new ATOM 0 HG1 THR A 47 -9.249 0.314 -1.569 1.00 13.31 H new ATOM 0 HG21 THR A 47 -8.556 -2.356 -0.905 1.00 41.12 H new ATOM 0 HG22 THR A 47 -7.212 -2.559 -2.054 1.00 41.12 H new ATOM 0 HG23 THR A 47 -7.356 -1.057 -1.109 1.00 41.12 H new ATOM 728 N LYS A 48 -9.167 -1.114 -5.809 1.00 23.33 N ATOM 729 CA LYS A 48 -10.106 -0.940 -6.944 1.00 31.05 C ATOM 730 C LYS A 48 -11.550 -0.679 -6.443 1.00 54.43 C ATOM 731 O LYS A 48 -12.439 -0.317 -7.219 1.00 51.44 O ATOM 732 CB LYS A 48 -10.036 -2.173 -7.893 1.00 22.05 C ATOM 733 CG LYS A 48 -10.557 -3.507 -7.306 1.00 11.42 C ATOM 734 CD LYS A 48 -10.436 -4.692 -8.303 1.00 15.53 C ATOM 735 CE LYS A 48 -11.202 -4.455 -9.615 1.00 1.11 C ATOM 736 NZ LYS A 48 -11.039 -5.592 -10.564 1.00 13.11 N ATOM 0 H LYS A 48 -8.867 -2.079 -5.669 1.00 23.33 H new ATOM 0 HA LYS A 48 -9.805 -0.060 -7.513 1.00 31.05 H new ATOM 0 HB2 LYS A 48 -10.607 -1.947 -8.794 1.00 22.05 H new ATOM 0 HB3 LYS A 48 -8.999 -2.313 -8.199 1.00 22.05 H new ATOM 0 HG2 LYS A 48 -9.999 -3.742 -6.400 1.00 11.42 H new ATOM 0 HG3 LYS A 48 -11.601 -3.388 -7.016 1.00 11.42 H new ATOM 0 HD2 LYS A 48 -9.384 -4.863 -8.529 1.00 15.53 H new ATOM 0 HD3 LYS A 48 -10.811 -5.599 -7.828 1.00 15.53 H new ATOM 0 HE2 LYS A 48 -12.260 -4.312 -9.397 1.00 1.11 H new ATOM 0 HE3 LYS A 48 -10.846 -3.537 -10.083 1.00 1.11 H new ATOM 0 HZ1 LYS A 48 -11.570 -5.395 -11.436 1.00 13.11 H new ATOM 0 HZ2 LYS A 48 -10.031 -5.712 -10.792 1.00 13.11 H new ATOM 0 HZ3 LYS A 48 -11.402 -6.463 -10.127 1.00 13.11 H new ATOM 750 N MET A 49 -11.748 -0.880 -5.127 1.00 5.41 N ATOM 751 CA MET A 49 -12.957 -0.466 -4.389 1.00 53.54 C ATOM 752 C MET A 49 -12.853 1.031 -3.990 1.00 44.11 C ATOM 753 O MET A 49 -13.799 1.593 -3.433 1.00 0.21 O ATOM 754 CB MET A 49 -13.117 -1.371 -3.131 1.00 44.53 C ATOM 755 CG MET A 49 -13.247 -2.869 -3.453 1.00 35.23 C ATOM 756 SD MET A 49 -13.223 -3.915 -1.978 1.00 4.22 S ATOM 757 CE MET A 49 -13.344 -5.554 -2.704 1.00 53.52 C ATOM 0 H MET A 49 -11.059 -1.344 -4.535 1.00 5.41 H new ATOM 0 HA MET A 49 -13.837 -0.581 -5.022 1.00 53.54 H new ATOM 0 HB2 MET A 49 -12.257 -1.223 -2.478 1.00 44.53 H new ATOM 0 HB3 MET A 49 -13.998 -1.051 -2.575 1.00 44.53 H new ATOM 0 HG2 MET A 49 -14.176 -3.039 -3.997 1.00 35.23 H new ATOM 0 HG3 MET A 49 -12.433 -3.165 -4.114 1.00 35.23 H new ATOM 0 HE1 MET A 49 -13.341 -6.304 -1.913 1.00 53.52 H new ATOM 0 HE2 MET A 49 -14.270 -5.632 -3.274 1.00 53.52 H new ATOM 0 HE3 MET A 49 -12.495 -5.722 -3.367 1.00 53.52 H new ATOM 767 N LYS A 50 -11.668 1.632 -4.277 1.00 62.00 N ATOM 768 CA LYS A 50 -11.311 3.044 -3.993 1.00 20.34 C ATOM 769 C LYS A 50 -11.211 3.327 -2.484 1.00 61.44 C ATOM 770 O LYS A 50 -11.225 4.488 -2.055 1.00 2.14 O ATOM 771 CB LYS A 50 -12.246 4.048 -4.742 1.00 42.10 C ATOM 772 CG LYS A 50 -12.194 3.927 -6.284 1.00 40.41 C ATOM 773 CD LYS A 50 -10.763 4.120 -6.853 1.00 34.33 C ATOM 774 CE LYS A 50 -10.695 3.964 -8.381 1.00 62.53 C ATOM 775 NZ LYS A 50 -9.299 4.116 -8.901 1.00 33.03 N ATOM 0 H LYS A 50 -10.907 1.125 -4.730 1.00 62.00 H new ATOM 0 HA LYS A 50 -10.311 3.206 -4.394 1.00 20.34 H new ATOM 0 HB2 LYS A 50 -13.272 3.890 -4.410 1.00 42.10 H new ATOM 0 HB3 LYS A 50 -11.972 5.064 -4.458 1.00 42.10 H new ATOM 0 HG2 LYS A 50 -12.569 2.947 -6.580 1.00 40.41 H new ATOM 0 HG3 LYS A 50 -12.859 4.670 -6.725 1.00 40.41 H new ATOM 0 HD2 LYS A 50 -10.400 5.110 -6.578 1.00 34.33 H new ATOM 0 HD3 LYS A 50 -10.093 3.395 -6.390 1.00 34.33 H new ATOM 0 HE2 LYS A 50 -11.082 2.985 -8.663 1.00 62.53 H new ATOM 0 HE3 LYS A 50 -11.339 4.708 -8.850 1.00 62.53 H new ATOM 0 HZ1 LYS A 50 -9.292 3.953 -9.928 1.00 33.03 H new ATOM 0 HZ2 LYS A 50 -8.957 5.077 -8.700 1.00 33.03 H new ATOM 0 HZ3 LYS A 50 -8.678 3.423 -8.436 1.00 33.03 H new ATOM 789 N LYS A 51 -11.059 2.244 -1.693 1.00 41.13 N ATOM 790 CA LYS A 51 -10.824 2.339 -0.252 1.00 11.15 C ATOM 791 C LYS A 51 -9.347 2.676 0.017 1.00 31.23 C ATOM 792 O LYS A 51 -8.433 2.077 -0.583 1.00 25.42 O ATOM 793 CB LYS A 51 -11.229 1.027 0.481 1.00 40.34 C ATOM 794 CG LYS A 51 -10.925 1.027 2.008 1.00 64.42 C ATOM 795 CD LYS A 51 -11.554 -0.171 2.760 1.00 74.45 C ATOM 796 CE LYS A 51 -13.090 -0.093 2.799 1.00 51.11 C ATOM 797 NZ LYS A 51 -13.694 -1.270 3.483 1.00 2.32 N ATOM 0 H LYS A 51 -11.097 1.286 -2.042 1.00 41.13 H new ATOM 0 HA LYS A 51 -11.450 3.139 0.142 1.00 11.15 H new ATOM 0 HB2 LYS A 51 -12.296 0.857 0.335 1.00 40.34 H new ATOM 0 HB3 LYS A 51 -10.706 0.190 0.018 1.00 40.34 H new ATOM 0 HG2 LYS A 51 -9.845 1.013 2.156 1.00 64.42 H new ATOM 0 HG3 LYS A 51 -11.294 1.955 2.445 1.00 64.42 H new ATOM 0 HD2 LYS A 51 -11.252 -1.100 2.277 1.00 74.45 H new ATOM 0 HD3 LYS A 51 -11.168 -0.201 3.779 1.00 74.45 H new ATOM 0 HE2 LYS A 51 -13.393 0.819 3.313 1.00 51.11 H new ATOM 0 HE3 LYS A 51 -13.475 -0.029 1.781 1.00 51.11 H new ATOM 0 HZ1 LYS A 51 -14.730 -1.176 3.486 1.00 2.32 H new ATOM 0 HZ2 LYS A 51 -13.427 -2.139 2.979 1.00 2.32 H new ATOM 0 HZ3 LYS A 51 -13.348 -1.318 4.462 1.00 2.32 H new ATOM 811 N VAL A 52 -9.155 3.648 0.918 1.00 75.54 N ATOM 812 CA VAL A 52 -7.844 4.110 1.381 1.00 65.41 C ATOM 813 C VAL A 52 -7.371 3.180 2.510 1.00 75.31 C ATOM 814 O VAL A 52 -8.041 3.069 3.544 1.00 34.23 O ATOM 815 CB VAL A 52 -7.936 5.601 1.908 1.00 2.42 C ATOM 816 CG1 VAL A 52 -6.579 6.104 2.450 1.00 73.12 C ATOM 817 CG2 VAL A 52 -8.469 6.545 0.805 1.00 43.32 C ATOM 0 H VAL A 52 -9.929 4.147 1.356 1.00 75.54 H new ATOM 0 HA VAL A 52 -7.134 4.087 0.554 1.00 65.41 H new ATOM 0 HB VAL A 52 -8.642 5.607 2.738 1.00 2.42 H new ATOM 0 HG11 VAL A 52 -6.685 7.130 2.801 1.00 73.12 H new ATOM 0 HG12 VAL A 52 -6.259 5.469 3.276 1.00 73.12 H new ATOM 0 HG13 VAL A 52 -5.834 6.068 1.655 1.00 73.12 H new ATOM 0 HG21 VAL A 52 -8.523 7.563 1.192 1.00 43.32 H new ATOM 0 HG22 VAL A 52 -7.797 6.518 -0.053 1.00 43.32 H new ATOM 0 HG23 VAL A 52 -9.463 6.221 0.498 1.00 43.32 H new ATOM 827 N ILE A 53 -6.246 2.488 2.291 1.00 1.33 N ATOM 828 CA ILE A 53 -5.610 1.633 3.312 1.00 2.44 C ATOM 829 C ILE A 53 -4.137 2.036 3.472 1.00 42.41 C ATOM 830 O ILE A 53 -3.504 2.499 2.521 1.00 44.03 O ATOM 831 CB ILE A 53 -5.712 0.085 2.989 1.00 41.04 C ATOM 832 CG1 ILE A 53 -5.218 -0.228 1.546 1.00 23.12 C ATOM 833 CG2 ILE A 53 -7.149 -0.443 3.209 1.00 1.45 C ATOM 834 CD1 ILE A 53 -5.097 -1.703 1.214 1.00 62.45 C ATOM 0 H ILE A 53 -5.747 2.502 1.401 1.00 1.33 H new ATOM 0 HA ILE A 53 -6.155 1.792 4.242 1.00 2.44 H new ATOM 0 HB ILE A 53 -5.055 -0.436 3.686 1.00 41.04 H new ATOM 0 HG12 ILE A 53 -5.904 0.234 0.836 1.00 23.12 H new ATOM 0 HG13 ILE A 53 -4.245 0.242 1.401 1.00 23.12 H new ATOM 0 HG21 ILE A 53 -7.185 -1.508 2.979 1.00 1.45 H new ATOM 0 HG22 ILE A 53 -7.439 -0.287 4.248 1.00 1.45 H new ATOM 0 HG23 ILE A 53 -7.838 0.093 2.556 1.00 1.45 H new ATOM 0 HD11 ILE A 53 -4.746 -1.818 0.188 1.00 62.45 H new ATOM 0 HD12 ILE A 53 -4.387 -2.172 1.895 1.00 62.45 H new ATOM 0 HD13 ILE A 53 -6.071 -2.181 1.320 1.00 62.45 H new ATOM 846 N CYS A 54 -3.628 1.883 4.694 1.00 43.53 N ATOM 847 CA CYS A 54 -2.219 2.118 5.038 1.00 15.15 C ATOM 848 C CYS A 54 -1.578 0.764 5.386 1.00 1.40 C ATOM 849 O CYS A 54 -2.166 -0.016 6.141 1.00 5.32 O ATOM 850 CB CYS A 54 -2.142 3.105 6.229 1.00 12.41 C ATOM 851 SG CYS A 54 -3.189 2.634 7.649 1.00 41.23 S ATOM 0 H CYS A 54 -4.192 1.587 5.491 1.00 43.53 H new ATOM 0 HA CYS A 54 -1.678 2.561 4.202 1.00 15.15 H new ATOM 0 HB2 CYS A 54 -1.107 3.177 6.562 1.00 12.41 H new ATOM 0 HB3 CYS A 54 -2.437 4.097 5.886 1.00 12.41 H new ATOM 856 N VAL A 55 -0.407 0.464 4.796 1.00 14.02 N ATOM 857 CA VAL A 55 0.313 -0.815 5.017 1.00 34.22 C ATOM 858 C VAL A 55 1.798 -0.543 5.344 1.00 1.11 C ATOM 859 O VAL A 55 2.296 0.575 5.140 1.00 1.25 O ATOM 860 CB VAL A 55 0.218 -1.786 3.768 1.00 72.20 C ATOM 861 CG1 VAL A 55 -1.247 -2.093 3.380 1.00 71.40 C ATOM 862 CG2 VAL A 55 1.006 -1.234 2.561 1.00 12.32 C ATOM 0 H VAL A 55 0.071 1.096 4.153 1.00 14.02 H new ATOM 0 HA VAL A 55 -0.171 -1.309 5.860 1.00 34.22 H new ATOM 0 HB VAL A 55 0.678 -2.728 4.067 1.00 72.20 H new ATOM 0 HG11 VAL A 55 -1.263 -2.762 2.519 1.00 71.40 H new ATOM 0 HG12 VAL A 55 -1.753 -2.570 4.219 1.00 71.40 H new ATOM 0 HG13 VAL A 55 -1.759 -1.164 3.127 1.00 71.40 H new ATOM 0 HG21 VAL A 55 0.919 -1.925 1.723 1.00 12.32 H new ATOM 0 HG22 VAL A 55 0.600 -0.264 2.275 1.00 12.32 H new ATOM 0 HG23 VAL A 55 2.056 -1.123 2.832 1.00 12.32 H new ATOM 872 N ASN A 56 2.485 -1.577 5.855 1.00 12.42 N ATOM 873 CA ASN A 56 3.935 -1.532 6.123 1.00 74.01 C ATOM 874 C ASN A 56 4.722 -1.618 4.787 1.00 44.41 C ATOM 875 O ASN A 56 4.374 -2.440 3.933 1.00 3.22 O ATOM 876 CB ASN A 56 4.342 -2.701 7.064 1.00 3.45 C ATOM 877 CG ASN A 56 3.563 -2.703 8.388 1.00 71.23 C ATOM 878 OD1 ASN A 56 2.509 -3.331 8.500 1.00 32.41 O ATOM 879 ND2 ASN A 56 4.062 -1.998 9.392 1.00 2.02 N ATOM 0 H ASN A 56 2.052 -2.469 6.095 1.00 12.42 H new ATOM 0 HA ASN A 56 4.176 -0.589 6.614 1.00 74.01 H new ATOM 0 HB2 ASN A 56 4.177 -3.648 6.550 1.00 3.45 H new ATOM 0 HB3 ASN A 56 5.409 -2.635 7.276 1.00 3.45 H new ATOM 0 HD21 ASN A 56 3.572 -1.966 10.286 1.00 2.02 H new ATOM 0 HD22 ASN A 56 4.937 -1.487 9.271 1.00 2.02 H new ATOM 886 N PRO A 57 5.793 -0.769 4.574 1.00 64.12 N ATOM 887 CA PRO A 57 6.627 -0.815 3.336 1.00 55.22 C ATOM 888 C PRO A 57 7.389 -2.154 3.174 1.00 24.24 C ATOM 889 O PRO A 57 7.670 -2.599 2.055 1.00 63.42 O ATOM 890 CB PRO A 57 7.614 0.381 3.506 1.00 71.13 C ATOM 891 CG PRO A 57 7.028 1.237 4.596 1.00 34.33 C ATOM 892 CD PRO A 57 6.261 0.297 5.497 1.00 21.53 C ATOM 0 HA PRO A 57 6.016 -0.743 2.436 1.00 55.22 H new ATOM 0 HB2 PRO A 57 8.611 0.032 3.775 1.00 71.13 H new ATOM 0 HB3 PRO A 57 7.713 0.943 2.577 1.00 71.13 H new ATOM 0 HG2 PRO A 57 7.812 1.755 5.149 1.00 34.33 H new ATOM 0 HG3 PRO A 57 6.372 2.002 4.181 1.00 34.33 H new ATOM 0 HD2 PRO A 57 6.894 -0.107 6.287 1.00 21.53 H new ATOM 0 HD3 PRO A 57 5.426 0.801 5.984 1.00 21.53 H new ATOM 900 N ARG A 58 7.709 -2.785 4.321 1.00 64.11 N ATOM 901 CA ARG A 58 8.475 -4.042 4.376 1.00 41.52 C ATOM 902 C ARG A 58 7.565 -5.287 4.297 1.00 42.24 C ATOM 903 O ARG A 58 8.066 -6.410 4.426 1.00 24.42 O ATOM 904 CB ARG A 58 9.325 -4.084 5.675 1.00 50.31 C ATOM 905 CG ARG A 58 10.362 -2.946 5.811 1.00 53.13 C ATOM 906 CD ARG A 58 11.177 -3.049 7.115 1.00 60.34 C ATOM 907 NE ARG A 58 10.329 -2.964 8.318 1.00 42.41 N ATOM 908 CZ ARG A 58 10.759 -3.098 9.589 1.00 44.54 C ATOM 909 NH1 ARG A 58 12.042 -3.344 9.866 1.00 53.51 N ATOM 910 NH2 ARG A 58 9.886 -2.991 10.584 1.00 25.43 N ATOM 0 H ARG A 58 7.441 -2.433 5.240 1.00 64.11 H new ATOM 0 HA ARG A 58 9.130 -4.065 3.505 1.00 41.52 H new ATOM 0 HB2 ARG A 58 8.653 -4.048 6.533 1.00 50.31 H new ATOM 0 HB3 ARG A 58 9.848 -5.039 5.719 1.00 50.31 H new ATOM 0 HG2 ARG A 58 11.040 -2.972 4.958 1.00 53.13 H new ATOM 0 HG3 ARG A 58 9.849 -1.985 5.781 1.00 53.13 H new ATOM 0 HD2 ARG A 58 11.723 -3.992 7.125 1.00 60.34 H new ATOM 0 HD3 ARG A 58 11.919 -2.251 7.140 1.00 60.34 H new ATOM 0 HE ARG A 58 9.334 -2.789 8.177 1.00 42.41 H new ATOM 0 HH11 ARG A 58 12.719 -3.434 9.108 1.00 53.51 H new ATOM 0 HH12 ARG A 58 12.345 -3.442 10.835 1.00 53.51 H new ATOM 0 HH21 ARG A 58 8.903 -2.809 10.382 1.00 25.43 H new ATOM 0 HH22 ARG A 58 10.199 -3.090 11.550 1.00 25.43 H new ATOM 924 N ALA A 59 6.238 -5.092 4.096 1.00 43.32 N ATOM 925 CA ALA A 59 5.283 -6.210 3.945 1.00 31.51 C ATOM 926 C ALA A 59 5.691 -7.090 2.739 1.00 1.22 C ATOM 927 O ALA A 59 5.778 -6.597 1.617 1.00 72.41 O ATOM 928 CB ALA A 59 3.839 -5.686 3.803 1.00 64.31 C ATOM 0 H ALA A 59 5.808 -4.169 4.035 1.00 43.32 H new ATOM 0 HA ALA A 59 5.314 -6.826 4.844 1.00 31.51 H new ATOM 0 HB1 ALA A 59 3.156 -6.528 3.693 1.00 64.31 H new ATOM 0 HB2 ALA A 59 3.571 -5.114 4.691 1.00 64.31 H new ATOM 0 HB3 ALA A 59 3.769 -5.045 2.924 1.00 64.31 H new ATOM 934 N LYS A 60 5.959 -8.379 3.012 1.00 54.21 N ATOM 935 CA LYS A 60 6.573 -9.329 2.046 1.00 13.32 C ATOM 936 C LYS A 60 5.749 -9.490 0.747 1.00 2.32 C ATOM 937 O LYS A 60 6.319 -9.595 -0.346 1.00 32.23 O ATOM 938 CB LYS A 60 6.807 -10.699 2.748 1.00 21.34 C ATOM 939 CG LYS A 60 5.538 -11.313 3.375 1.00 21.13 C ATOM 940 CD LYS A 60 5.823 -12.607 4.168 1.00 40.10 C ATOM 941 CE LYS A 60 4.567 -13.158 4.860 1.00 22.32 C ATOM 942 NZ LYS A 60 4.009 -12.211 5.873 1.00 12.42 N ATOM 0 H LYS A 60 5.756 -8.803 3.917 1.00 54.21 H new ATOM 0 HA LYS A 60 7.531 -8.913 1.732 1.00 13.32 H new ATOM 0 HB2 LYS A 60 7.216 -11.401 2.022 1.00 21.34 H new ATOM 0 HB3 LYS A 60 7.559 -10.572 3.527 1.00 21.34 H new ATOM 0 HG2 LYS A 60 5.076 -10.581 4.038 1.00 21.13 H new ATOM 0 HG3 LYS A 60 4.817 -11.528 2.586 1.00 21.13 H new ATOM 0 HD2 LYS A 60 6.224 -13.363 3.493 1.00 40.10 H new ATOM 0 HD3 LYS A 60 6.590 -12.410 4.917 1.00 40.10 H new ATOM 0 HE2 LYS A 60 3.806 -13.371 4.109 1.00 22.32 H new ATOM 0 HE3 LYS A 60 4.809 -14.103 5.346 1.00 22.32 H new ATOM 0 HZ1 LYS A 60 3.272 -12.691 6.428 1.00 12.42 H new ATOM 0 HZ2 LYS A 60 4.769 -11.894 6.508 1.00 12.42 H new ATOM 0 HZ3 LYS A 60 3.597 -11.388 5.389 1.00 12.42 H new ATOM 956 N TRP A 61 4.407 -9.468 0.875 1.00 55.31 N ATOM 957 CA TRP A 61 3.482 -9.572 -0.273 1.00 55.03 C ATOM 958 C TRP A 61 3.556 -8.313 -1.162 1.00 14.11 C ATOM 959 O TRP A 61 3.371 -8.388 -2.383 1.00 62.20 O ATOM 960 CB TRP A 61 2.030 -9.822 0.223 1.00 15.44 C ATOM 961 CG TRP A 61 1.437 -8.732 1.104 1.00 4.15 C ATOM 962 CD1 TRP A 61 1.559 -8.609 2.463 1.00 74.23 C ATOM 963 CD2 TRP A 61 0.618 -7.624 0.679 1.00 52.45 C ATOM 964 NE1 TRP A 61 0.879 -7.500 2.898 1.00 21.04 N ATOM 965 CE2 TRP A 61 0.298 -6.878 1.825 1.00 43.12 C ATOM 966 CE3 TRP A 61 0.125 -7.196 -0.562 1.00 21.43 C ATOM 967 CZ2 TRP A 61 -0.492 -5.732 1.774 1.00 32.03 C ATOM 968 CZ3 TRP A 61 -0.644 -6.047 -0.615 1.00 24.03 C ATOM 969 CH2 TRP A 61 -0.948 -5.328 0.548 1.00 54.11 C ATOM 0 H TRP A 61 3.934 -9.378 1.774 1.00 55.31 H new ATOM 0 HA TRP A 61 3.787 -10.423 -0.882 1.00 55.03 H new ATOM 0 HB2 TRP A 61 1.386 -9.951 -0.647 1.00 15.44 H new ATOM 0 HB3 TRP A 61 2.011 -10.761 0.776 1.00 15.44 H new ATOM 0 HD1 TRP A 61 2.110 -9.286 3.099 1.00 74.23 H new ATOM 0 HE1 TRP A 61 0.816 -7.188 3.867 1.00 21.04 H new ATOM 0 HE3 TRP A 61 0.342 -7.754 -1.461 1.00 21.43 H new ATOM 0 HZ2 TRP A 61 -0.736 -5.181 2.670 1.00 32.03 H new ATOM 0 HZ3 TRP A 61 -1.016 -5.699 -1.568 1.00 24.03 H new ATOM 0 HH2 TRP A 61 -1.554 -4.437 0.476 1.00 54.11 H new ATOM 980 N LEU A 62 3.837 -7.166 -0.519 1.00 23.42 N ATOM 981 CA LEU A 62 3.979 -5.863 -1.183 1.00 34.14 C ATOM 982 C LEU A 62 5.311 -5.785 -1.961 1.00 73.43 C ATOM 983 O LEU A 62 5.349 -5.230 -3.051 1.00 44.53 O ATOM 984 CB LEU A 62 3.924 -4.732 -0.126 1.00 70.44 C ATOM 985 CG LEU A 62 4.090 -3.270 -0.656 1.00 32.33 C ATOM 986 CD1 LEU A 62 2.912 -2.854 -1.559 1.00 52.42 C ATOM 987 CD2 LEU A 62 4.306 -2.276 0.500 1.00 64.54 C ATOM 0 H LEU A 62 3.973 -7.120 0.491 1.00 23.42 H new ATOM 0 HA LEU A 62 3.159 -5.744 -1.891 1.00 34.14 H new ATOM 0 HB2 LEU A 62 2.969 -4.799 0.395 1.00 70.44 H new ATOM 0 HB3 LEU A 62 4.704 -4.917 0.612 1.00 70.44 H new ATOM 0 HG LEU A 62 4.987 -3.246 -1.275 1.00 32.33 H new ATOM 0 HD11 LEU A 62 3.064 -1.832 -1.907 1.00 52.42 H new ATOM 0 HD12 LEU A 62 2.856 -3.525 -2.416 1.00 52.42 H new ATOM 0 HD13 LEU A 62 1.982 -2.910 -0.993 1.00 52.42 H new ATOM 0 HD21 LEU A 62 4.418 -1.269 0.098 1.00 64.54 H new ATOM 0 HD22 LEU A 62 3.447 -2.306 1.171 1.00 64.54 H new ATOM 0 HD23 LEU A 62 5.206 -2.549 1.051 1.00 64.54 H new ATOM 999 N GLN A 63 6.385 -6.374 -1.384 1.00 1.24 N ATOM 1000 CA GLN A 63 7.769 -6.287 -1.924 1.00 34.42 C ATOM 1001 C GLN A 63 7.874 -6.812 -3.379 1.00 12.13 C ATOM 1002 O GLN A 63 8.528 -6.193 -4.232 1.00 23.13 O ATOM 1003 CB GLN A 63 8.755 -7.051 -0.994 1.00 42.52 C ATOM 1004 CG GLN A 63 8.880 -6.463 0.434 1.00 53.13 C ATOM 1005 CD GLN A 63 9.818 -7.259 1.356 1.00 35.15 C ATOM 1006 OE1 GLN A 63 9.977 -8.472 1.213 1.00 44.21 O ATOM 1007 NE2 GLN A 63 10.427 -6.589 2.322 1.00 70.42 N ATOM 0 H GLN A 63 6.319 -6.925 -0.528 1.00 1.24 H new ATOM 0 HA GLN A 63 8.041 -5.232 -1.950 1.00 34.42 H new ATOM 0 HB2 GLN A 63 8.432 -8.089 -0.918 1.00 42.52 H new ATOM 0 HB3 GLN A 63 9.741 -7.057 -1.458 1.00 42.52 H new ATOM 0 HG2 GLN A 63 9.241 -5.437 0.363 1.00 53.13 H new ATOM 0 HG3 GLN A 63 7.890 -6.422 0.887 1.00 53.13 H new ATOM 0 HE21 GLN A 63 10.278 -5.585 2.418 1.00 70.42 H new ATOM 0 HE22 GLN A 63 11.045 -7.077 2.970 1.00 70.42 H new ATOM 1016 N ARG A 64 7.203 -7.945 -3.649 1.00 31.35 N ATOM 1017 CA ARG A 64 7.170 -8.551 -5.002 1.00 61.32 C ATOM 1018 C ARG A 64 6.313 -7.715 -5.974 1.00 64.14 C ATOM 1019 O ARG A 64 6.557 -7.706 -7.182 1.00 25.21 O ATOM 1020 CB ARG A 64 6.674 -10.023 -4.956 1.00 72.14 C ATOM 1021 CG ARG A 64 5.187 -10.234 -4.560 1.00 32.50 C ATOM 1022 CD ARG A 64 4.799 -11.724 -4.534 1.00 42.24 C ATOM 1023 NE ARG A 64 3.403 -11.943 -4.127 1.00 24.52 N ATOM 1024 CZ ARG A 64 2.858 -13.148 -3.876 1.00 20.53 C ATOM 1025 NH1 ARG A 64 3.576 -14.268 -3.983 1.00 41.14 N ATOM 1026 NH2 ARG A 64 1.593 -13.235 -3.529 1.00 2.04 N ATOM 0 H ARG A 64 6.673 -8.465 -2.949 1.00 31.35 H new ATOM 0 HA ARG A 64 8.194 -8.555 -5.376 1.00 61.32 H new ATOM 0 HB2 ARG A 64 6.834 -10.469 -5.938 1.00 72.14 H new ATOM 0 HB3 ARG A 64 7.298 -10.573 -4.251 1.00 72.14 H new ATOM 0 HG2 ARG A 64 5.009 -9.796 -3.578 1.00 32.50 H new ATOM 0 HG3 ARG A 64 4.546 -9.705 -5.266 1.00 32.50 H new ATOM 0 HD2 ARG A 64 4.955 -12.153 -5.524 1.00 42.24 H new ATOM 0 HD3 ARG A 64 5.460 -12.255 -3.849 1.00 42.24 H new ATOM 0 HE ARG A 64 2.805 -11.123 -4.028 1.00 24.52 H new ATOM 0 HH11 ARG A 64 4.557 -14.221 -4.259 1.00 41.14 H new ATOM 0 HH12 ARG A 64 3.144 -15.171 -3.788 1.00 41.14 H new ATOM 0 HH21 ARG A 64 1.026 -12.390 -3.450 1.00 2.04 H new ATOM 0 HH22 ARG A 64 1.178 -14.147 -3.338 1.00 2.04 H new ATOM 1040 N LEU A 65 5.327 -6.998 -5.418 1.00 73.02 N ATOM 1041 CA LEU A 65 4.439 -6.105 -6.184 1.00 12.11 C ATOM 1042 C LEU A 65 5.167 -4.771 -6.499 1.00 10.23 C ATOM 1043 O LEU A 65 4.877 -4.114 -7.508 1.00 23.24 O ATOM 1044 CB LEU A 65 3.123 -5.900 -5.381 1.00 33.05 C ATOM 1045 CG LEU A 65 1.987 -5.043 -6.035 1.00 63.11 C ATOM 1046 CD1 LEU A 65 1.597 -5.552 -7.440 1.00 31.31 C ATOM 1047 CD2 LEU A 65 0.752 -4.983 -5.103 1.00 71.13 C ATOM 0 H LEU A 65 5.120 -7.019 -4.419 1.00 73.02 H new ATOM 0 HA LEU A 65 4.179 -6.550 -7.145 1.00 12.11 H new ATOM 0 HB2 LEU A 65 2.712 -6.884 -5.158 1.00 33.05 H new ATOM 0 HB3 LEU A 65 3.382 -5.439 -4.428 1.00 33.05 H new ATOM 0 HG LEU A 65 2.378 -4.034 -6.167 1.00 63.11 H new ATOM 0 HD11 LEU A 65 0.806 -4.923 -7.848 1.00 31.31 H new ATOM 0 HD12 LEU A 65 2.467 -5.512 -8.096 1.00 31.31 H new ATOM 0 HD13 LEU A 65 1.243 -6.580 -7.369 1.00 31.31 H new ATOM 0 HD21 LEU A 65 -0.029 -4.384 -5.572 1.00 71.13 H new ATOM 0 HD22 LEU A 65 0.379 -5.992 -4.928 1.00 71.13 H new ATOM 0 HD23 LEU A 65 1.035 -4.531 -4.153 1.00 71.13 H new ATOM 1059 N LEU A 66 6.153 -4.413 -5.645 1.00 20.03 N ATOM 1060 CA LEU A 66 7.072 -3.279 -5.881 1.00 10.40 C ATOM 1061 C LEU A 66 8.147 -3.677 -6.918 1.00 54.31 C ATOM 1062 O LEU A 66 8.685 -2.824 -7.630 1.00 70.13 O ATOM 1063 CB LEU A 66 7.746 -2.825 -4.548 1.00 75.21 C ATOM 1064 CG LEU A 66 6.791 -2.341 -3.403 1.00 35.21 C ATOM 1065 CD1 LEU A 66 7.576 -1.974 -2.121 1.00 54.12 C ATOM 1066 CD2 LEU A 66 5.898 -1.164 -3.858 1.00 3.20 C ATOM 0 H LEU A 66 6.333 -4.905 -4.770 1.00 20.03 H new ATOM 0 HA LEU A 66 6.495 -2.441 -6.272 1.00 10.40 H new ATOM 0 HB2 LEU A 66 8.339 -3.656 -4.167 1.00 75.21 H new ATOM 0 HB3 LEU A 66 8.440 -2.016 -4.776 1.00 75.21 H new ATOM 0 HG LEU A 66 6.136 -3.179 -3.165 1.00 35.21 H new ATOM 0 HD11 LEU A 66 6.880 -1.643 -1.350 1.00 54.12 H new ATOM 0 HD12 LEU A 66 8.122 -2.848 -1.766 1.00 54.12 H new ATOM 0 HD13 LEU A 66 8.280 -1.172 -2.343 1.00 54.12 H new ATOM 0 HD21 LEU A 66 5.251 -0.859 -3.035 1.00 3.20 H new ATOM 0 HD22 LEU A 66 6.526 -0.325 -4.156 1.00 3.20 H new ATOM 0 HD23 LEU A 66 5.286 -1.477 -4.704 1.00 3.20 H new ATOM 1078 N ARG A 67 8.474 -4.986 -6.973 1.00 64.14 N ATOM 1079 CA ARG A 67 9.335 -5.548 -8.036 1.00 11.40 C ATOM 1080 C ARG A 67 8.554 -5.652 -9.370 1.00 45.31 C ATOM 1081 O ARG A 67 9.143 -5.531 -10.450 1.00 62.01 O ATOM 1082 CB ARG A 67 9.888 -6.946 -7.626 1.00 31.50 C ATOM 1083 CG ARG A 67 10.846 -7.574 -8.671 1.00 73.11 C ATOM 1084 CD ARG A 67 11.244 -9.028 -8.364 1.00 25.43 C ATOM 1085 NE ARG A 67 11.995 -9.622 -9.487 1.00 11.43 N ATOM 1086 CZ ARG A 67 12.399 -10.903 -9.570 1.00 41.43 C ATOM 1087 NH1 ARG A 67 12.138 -11.776 -8.597 1.00 11.02 N ATOM 1088 NH2 ARG A 67 13.059 -11.309 -10.644 1.00 45.44 N ATOM 0 H ARG A 67 8.154 -5.675 -6.292 1.00 64.14 H new ATOM 0 HA ARG A 67 10.180 -4.873 -8.176 1.00 11.40 H new ATOM 0 HB2 ARG A 67 10.413 -6.853 -6.675 1.00 31.50 H new ATOM 0 HB3 ARG A 67 9.050 -7.624 -7.462 1.00 31.50 H new ATOM 0 HG2 ARG A 67 10.371 -7.538 -9.651 1.00 73.11 H new ATOM 0 HG3 ARG A 67 11.749 -6.966 -8.732 1.00 73.11 H new ATOM 0 HD2 ARG A 67 11.852 -9.059 -7.460 1.00 25.43 H new ATOM 0 HD3 ARG A 67 10.350 -9.619 -8.167 1.00 25.43 H new ATOM 0 HE ARG A 67 12.228 -9.009 -10.268 1.00 11.43 H new ATOM 0 HH11 ARG A 67 11.623 -11.478 -7.769 1.00 11.02 H new ATOM 0 HH12 ARG A 67 12.454 -12.742 -8.681 1.00 11.02 H new ATOM 0 HH21 ARG A 67 13.257 -10.653 -11.399 1.00 45.44 H new ATOM 0 HH22 ARG A 67 13.369 -12.278 -10.716 1.00 45.44 H new ATOM 1102 N HIS A 68 7.224 -5.875 -9.274 1.00 32.11 N ATOM 1103 CA HIS A 68 6.333 -6.004 -10.455 1.00 52.43 C ATOM 1104 C HIS A 68 6.302 -4.704 -11.285 1.00 12.03 C ATOM 1105 O HIS A 68 6.256 -4.747 -12.522 1.00 3.14 O ATOM 1106 CB HIS A 68 4.894 -6.379 -10.016 1.00 70.44 C ATOM 1107 CG HIS A 68 3.930 -6.570 -11.157 1.00 12.30 C ATOM 1108 ND1 HIS A 68 3.102 -5.566 -11.627 1.00 13.21 N ATOM 1109 CD2 HIS A 68 3.685 -7.643 -11.948 1.00 35.22 C ATOM 1110 CE1 HIS A 68 2.390 -6.022 -12.637 1.00 52.23 C ATOM 1111 NE2 HIS A 68 2.730 -7.271 -12.859 1.00 24.12 N ATOM 0 H HIS A 68 6.738 -5.971 -8.382 1.00 32.11 H new ATOM 0 HA HIS A 68 6.736 -6.800 -11.081 1.00 52.43 H new ATOM 0 HB2 HIS A 68 4.933 -7.297 -9.430 1.00 70.44 H new ATOM 0 HB3 HIS A 68 4.512 -5.598 -9.359 1.00 70.44 H new ATOM 0 HD2 HIS A 68 4.155 -8.612 -11.874 1.00 35.22 H new ATOM 0 HE1 HIS A 68 1.650 -5.462 -13.190 1.00 52.23 H new ATOM 0 HE2 HIS A 68 2.346 -7.868 -13.591 1.00 24.12 H new ATOM 1120 N VAL A 69 6.337 -3.551 -10.584 1.00 30.12 N ATOM 1121 CA VAL A 69 6.295 -2.221 -11.236 1.00 54.42 C ATOM 1122 C VAL A 69 7.660 -1.875 -11.888 1.00 20.52 C ATOM 1123 O VAL A 69 7.757 -0.939 -12.683 1.00 44.43 O ATOM 1124 CB VAL A 69 5.827 -1.066 -10.253 1.00 60.35 C ATOM 1125 CG1 VAL A 69 4.483 -1.408 -9.562 1.00 54.13 C ATOM 1126 CG2 VAL A 69 6.902 -0.694 -9.215 1.00 24.23 C ATOM 0 H VAL A 69 6.394 -3.512 -9.566 1.00 30.12 H new ATOM 0 HA VAL A 69 5.542 -2.286 -12.021 1.00 54.42 H new ATOM 0 HB VAL A 69 5.671 -0.186 -10.877 1.00 60.35 H new ATOM 0 HG11 VAL A 69 4.198 -0.592 -8.898 1.00 54.13 H new ATOM 0 HG12 VAL A 69 3.710 -1.548 -10.318 1.00 54.13 H new ATOM 0 HG13 VAL A 69 4.594 -2.325 -8.983 1.00 54.13 H new ATOM 0 HG21 VAL A 69 6.526 0.101 -8.571 1.00 24.23 H new ATOM 0 HG22 VAL A 69 7.142 -1.569 -8.610 1.00 24.23 H new ATOM 0 HG23 VAL A 69 7.800 -0.350 -9.728 1.00 24.23 H new ATOM 1136 N GLN A 70 8.701 -2.661 -11.555 1.00 61.05 N ATOM 1137 CA GLN A 70 10.056 -2.502 -12.112 1.00 11.11 C ATOM 1138 C GLN A 70 10.194 -3.338 -13.408 1.00 4.11 C ATOM 1139 O GLN A 70 10.173 -4.574 -13.363 1.00 15.50 O ATOM 1140 CB GLN A 70 11.117 -2.941 -11.061 1.00 21.31 C ATOM 1141 CG GLN A 70 12.585 -2.755 -11.500 1.00 60.21 C ATOM 1142 CD GLN A 70 13.594 -3.237 -10.449 1.00 70.13 C ATOM 1143 OE1 GLN A 70 14.009 -4.398 -10.457 1.00 3.22 O ATOM 1144 NE2 GLN A 70 13.992 -2.355 -9.539 1.00 71.33 N ATOM 0 H GLN A 70 8.624 -3.429 -10.888 1.00 61.05 H new ATOM 0 HA GLN A 70 10.224 -1.453 -12.356 1.00 11.11 H new ATOM 0 HB2 GLN A 70 10.953 -2.376 -10.144 1.00 21.31 H new ATOM 0 HB3 GLN A 70 10.956 -3.992 -10.821 1.00 21.31 H new ATOM 0 HG2 GLN A 70 12.751 -3.298 -12.430 1.00 60.21 H new ATOM 0 HG3 GLN A 70 12.764 -1.701 -11.710 1.00 60.21 H new ATOM 0 HE21 GLN A 70 13.630 -1.402 -9.560 1.00 71.33 H new ATOM 0 HE22 GLN A 70 14.660 -2.631 -8.819 1.00 71.33 H new