USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 311 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 51 SER OG : rot 180:sc= 0.754 USER MOD Set 1.2: A 54 SER OG : rot 103:sc= 0.808 USER MOD Set 2.1: A 25 ASN : amide:sc= 1.06 K(o=1.2,f=-3.2!) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.117 K(o=1.2,f=-4.9) USER MOD Single : A 19 MET CE :methyl 157:sc= -0.125 (180deg=-0.753) USER MOD Single : A 30 HIS : no HD1:sc= -0.024 X(o=-0.024,f=-0.38) USER MOD Single : A 31 SER OG : rot 41:sc= 0.0969 USER MOD Single : A 35 THR OG1 : rot -96:sc= 0.452 USER MOD Single : A 55 CYS SG : rot 67:sc= 0.607 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.237 -23.581 -21.200 1.00 22.32 N ATOM 240 CA GLY A 18 9.239 -22.954 -20.366 1.00 55.12 C ATOM 241 C GLY A 18 9.956 -23.964 -19.493 1.00 21.01 C ATOM 242 O GLY A 18 9.314 -24.764 -18.813 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.964 -22.437 -20.995 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.768 -22.199 -19.737 1.00 55.12 H new ATOM 246 N MET A 19 11.285 -23.954 -19.532 1.00 71.05 N ATOM 247 CA MET A 19 12.074 -24.805 -18.649 1.00 33.54 C ATOM 248 C MET A 19 12.010 -24.256 -17.229 1.00 63.41 C ATOM 249 O MET A 19 12.264 -23.069 -17.005 1.00 61.02 O ATOM 250 CB MET A 19 13.533 -24.891 -19.122 1.00 64.03 C ATOM 251 CG MET A 19 13.685 -25.417 -20.543 1.00 15.00 C ATOM 252 SD MET A 19 15.409 -25.583 -21.055 1.00 45.42 S ATOM 253 CE MET A 19 15.976 -26.874 -19.951 1.00 24.42 C ATOM 0 H MET A 19 11.835 -23.370 -20.162 1.00 71.05 H new ATOM 0 HA MET A 19 11.658 -25.812 -18.670 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.985 -23.901 -19.060 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.088 -25.538 -18.443 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.194 -26.387 -20.620 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.171 -24.745 -21.230 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.846 -27.368 -20.385 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.248 -26.437 -18.990 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.180 -27.604 -19.805 1.00 24.42 H new ATOM 263 N PHE A 20 11.651 -25.112 -16.279 1.00 61.25 N ATOM 264 CA PHE A 20 11.510 -24.710 -14.883 1.00 32.04 C ATOM 265 C PHE A 20 12.308 -25.663 -13.996 1.00 71.52 C ATOM 266 O PHE A 20 12.657 -26.765 -14.425 1.00 70.12 O ATOM 267 CB PHE A 20 10.029 -24.726 -14.456 1.00 3.13 C ATOM 268 CG PHE A 20 9.074 -24.057 -15.422 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.360 -22.815 -15.974 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.884 -24.675 -15.774 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.482 -22.210 -16.855 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.004 -24.071 -16.651 1.00 71.41 C ATOM 273 CZ PHE A 20 7.305 -22.840 -17.191 1.00 15.24 C ATOM 0 H PHE A 20 11.451 -26.097 -16.452 1.00 61.25 H new ATOM 0 HA PHE A 20 11.891 -23.695 -14.773 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.717 -25.762 -14.320 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.942 -24.237 -13.486 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.281 -22.315 -15.712 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.642 -25.641 -15.357 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.719 -21.245 -17.278 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.080 -24.564 -16.913 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.618 -22.369 -17.878 1.00 15.24 H new ATOM 283 N PHE A 21 12.596 -25.246 -12.767 1.00 10.12 N ATOM 284 CA PHE A 21 13.317 -26.093 -11.813 1.00 12.01 C ATOM 285 C PHE A 21 12.391 -26.529 -10.682 1.00 31.14 C ATOM 286 O PHE A 21 11.455 -25.810 -10.328 1.00 62.34 O ATOM 287 CB PHE A 21 14.564 -25.382 -11.238 1.00 11.41 C ATOM 288 CG PHE A 21 14.638 -23.899 -11.497 1.00 11.11 C ATOM 289 CD1 PHE A 21 15.005 -23.422 -12.745 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.360 -22.987 -10.492 1.00 14.31 C ATOM 291 CE1 PHE A 21 15.092 -22.071 -12.988 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.448 -21.627 -10.729 1.00 22.23 C ATOM 293 CZ PHE A 21 14.813 -21.168 -11.980 1.00 73.54 C ATOM 0 H PHE A 21 12.343 -24.327 -12.405 1.00 10.12 H new ATOM 0 HA PHE A 21 13.660 -26.974 -12.355 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.592 -25.548 -10.161 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.454 -25.852 -11.656 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.226 -24.121 -13.538 1.00 12.25 H new ATOM 0 HD2 PHE A 21 14.072 -23.341 -9.513 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.378 -21.716 -13.967 1.00 70.43 H new ATOM 0 HE2 PHE A 21 14.232 -20.925 -9.937 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.880 -20.107 -12.169 1.00 73.54 H new ATOM 303 N VAL A 22 12.660 -27.703 -10.108 1.00 32.43 N ATOM 304 CA VAL A 22 11.856 -28.224 -9.006 1.00 52.22 C ATOM 305 C VAL A 22 12.576 -27.937 -7.697 1.00 31.51 C ATOM 306 O VAL A 22 13.753 -28.275 -7.549 1.00 75.34 O ATOM 307 CB VAL A 22 11.583 -29.750 -9.136 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.717 -30.245 -7.979 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.934 -30.069 -10.480 1.00 1.01 C ATOM 0 H VAL A 22 13.430 -28.310 -10.390 1.00 32.43 H new ATOM 0 HA VAL A 22 10.887 -27.726 -9.031 1.00 52.22 H new ATOM 0 HB VAL A 22 12.538 -30.274 -9.090 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.538 -31.315 -8.090 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.230 -30.059 -7.035 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.764 -29.716 -7.985 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.752 -31.141 -10.551 1.00 1.01 H new ATOM 0 HG22 VAL A 22 9.988 -29.534 -10.563 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.598 -29.760 -11.287 1.00 1.01 H new ATOM 319 N LEU A 23 11.884 -27.289 -6.765 1.00 13.42 N ATOM 320 CA LEU A 23 12.489 -26.869 -5.501 1.00 60.42 C ATOM 321 C LEU A 23 11.844 -27.585 -4.323 1.00 65.53 C ATOM 322 O LEU A 23 10.816 -28.258 -4.469 1.00 63.14 O ATOM 323 CB LEU A 23 12.346 -25.352 -5.290 1.00 73.02 C ATOM 324 CG LEU A 23 13.069 -24.451 -6.306 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.420 -24.540 -7.677 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.107 -23.006 -5.817 1.00 32.23 C ATOM 0 H LEU A 23 10.899 -27.041 -6.860 1.00 13.42 H new ATOM 0 HA LEU A 23 13.546 -27.129 -5.555 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.285 -25.103 -5.306 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.715 -25.109 -4.294 1.00 73.02 H new ATOM 0 HG LEU A 23 14.095 -24.807 -6.398 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.952 -23.893 -8.374 1.00 65.11 H new ATOM 0 HD12 LEU A 23 12.462 -25.569 -8.033 1.00 65.11 H new ATOM 0 HD13 LEU A 23 11.380 -24.222 -7.608 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.623 -22.387 -6.551 1.00 32.23 H new ATOM 0 HD22 LEU A 23 12.089 -22.640 -5.685 1.00 32.23 H new ATOM 0 HD23 LEU A 23 13.636 -22.958 -4.865 1.00 32.23 H new ATOM 338 N ILE A 24 12.456 -27.425 -3.156 1.00 4.03 N ATOM 339 CA ILE A 24 11.895 -27.917 -1.909 1.00 14.44 C ATOM 340 C ILE A 24 12.208 -26.945 -0.777 1.00 20.22 C ATOM 341 O ILE A 24 13.316 -26.414 -0.687 1.00 63.42 O ATOM 342 CB ILE A 24 12.431 -29.326 -1.532 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.674 -29.882 -0.312 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.935 -29.286 -1.251 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.210 -31.206 0.189 1.00 72.04 C ATOM 0 H ILE A 24 13.353 -26.951 -3.050 1.00 4.03 H new ATOM 0 HA ILE A 24 10.818 -27.997 -2.055 1.00 14.44 H new ATOM 0 HB ILE A 24 12.262 -29.988 -2.381 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.721 -29.152 0.496 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.622 -30.002 -0.572 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.283 -30.285 -0.990 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.462 -28.939 -2.140 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.132 -28.605 -0.423 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.626 -31.533 1.049 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.137 -31.951 -0.603 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.253 -31.089 0.482 1.00 72.04 H new ATOM 357 N ASN A 25 11.217 -26.682 0.056 1.00 75.55 N ATOM 358 CA ASN A 25 11.430 -25.934 1.285 1.00 14.42 C ATOM 359 C ASN A 25 11.656 -26.916 2.417 1.00 33.01 C ATOM 360 O ASN A 25 11.129 -28.035 2.382 1.00 70.04 O ATOM 361 CB ASN A 25 10.228 -25.048 1.608 1.00 41.24 C ATOM 362 CG ASN A 25 10.446 -24.156 2.820 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.570 -23.791 3.149 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.364 -23.802 3.489 1.00 44.54 N ATOM 0 H ASN A 25 10.252 -26.976 -0.096 1.00 75.55 H new ATOM 0 HA ASN A 25 12.299 -25.288 1.159 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.002 -24.425 0.743 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.357 -25.679 1.782 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.446 -23.204 4.311 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.447 -24.126 3.183 1.00 44.54 H new ATOM 371 N ASP A 26 12.375 -26.469 3.436 1.00 0.51 N ATOM 372 CA ASP A 26 12.833 -27.339 4.532 1.00 41.45 C ATOM 373 C ASP A 26 11.659 -27.905 5.316 1.00 23.42 C ATOM 374 O ASP A 26 11.816 -28.794 6.156 1.00 60.33 O ATOM 375 CB ASP A 26 13.799 -26.594 5.462 1.00 15.32 C ATOM 376 CG ASP A 26 15.168 -26.405 4.826 1.00 11.14 C ATOM 377 OD1 ASP A 26 16.026 -27.298 4.980 1.00 61.30 O ATOM 378 OD2 ASP A 26 15.384 -25.374 4.152 1.00 61.45 O ATOM 0 H ASP A 26 12.662 -25.495 3.535 1.00 0.51 H new ATOM 0 HA ASP A 26 13.371 -28.175 4.084 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.380 -25.621 5.716 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.905 -27.149 6.394 1.00 15.32 H new ATOM 383 N GLU A 27 10.478 -27.389 5.022 1.00 22.54 N ATOM 384 CA GLU A 27 9.230 -27.962 5.505 1.00 61.02 C ATOM 385 C GLU A 27 8.838 -29.156 4.624 1.00 61.13 C ATOM 386 O GLU A 27 7.686 -29.592 4.624 1.00 71.33 O ATOM 387 CB GLU A 27 8.143 -26.880 5.482 1.00 25.02 C ATOM 388 CG GLU A 27 8.468 -25.669 6.353 1.00 4.32 C ATOM 389 CD GLU A 27 7.483 -24.519 6.172 1.00 34.53 C ATOM 390 OE1 GLU A 27 6.271 -24.728 6.384 1.00 73.21 O ATOM 391 OE2 GLU A 27 7.921 -23.396 5.831 1.00 24.01 O ATOM 0 H GLU A 27 10.356 -26.560 4.441 1.00 22.54 H new ATOM 0 HA GLU A 27 9.349 -28.319 6.528 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.994 -26.548 4.454 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.201 -27.315 5.816 1.00 25.02 H new ATOM 0 HG2 GLU A 27 8.474 -25.973 7.400 1.00 4.32 H new ATOM 0 HG3 GLU A 27 9.473 -25.319 6.117 1.00 4.32 H new ATOM 398 N GLU A 28 9.822 -29.675 3.879 1.00 74.33 N ATOM 399 CA GLU A 28 9.635 -30.796 2.964 1.00 5.20 C ATOM 400 C GLU A 28 8.598 -30.439 1.905 1.00 42.14 C ATOM 401 O GLU A 28 7.902 -31.301 1.373 1.00 30.30 O ATOM 402 CB GLU A 28 9.244 -32.065 3.736 1.00 11.13 C ATOM 403 CG GLU A 28 10.249 -32.434 4.825 1.00 44.12 C ATOM 404 CD GLU A 28 9.928 -33.746 5.520 1.00 45.01 C ATOM 405 OE1 GLU A 28 8.761 -33.955 5.903 1.00 33.23 O ATOM 406 OE2 GLU A 28 10.853 -34.564 5.716 1.00 15.51 O ATOM 0 H GLU A 28 10.778 -29.321 3.898 1.00 74.33 H new ATOM 0 HA GLU A 28 10.577 -31.002 2.456 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.263 -31.921 4.188 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.153 -32.896 3.036 1.00 11.13 H new ATOM 0 HG2 GLU A 28 11.244 -32.498 4.385 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.280 -31.636 5.567 1.00 44.12 H new ATOM 413 N GLN A 29 8.543 -29.156 1.567 1.00 64.21 N ATOM 414 CA GLN A 29 7.544 -28.659 0.629 1.00 51.25 C ATOM 415 C GLN A 29 8.103 -28.679 -0.786 1.00 33.51 C ATOM 416 O GLN A 29 9.059 -27.975 -1.087 1.00 74.21 O ATOM 417 CB GLN A 29 7.114 -27.236 1.008 1.00 71.23 C ATOM 418 CG GLN A 29 6.464 -27.139 2.384 1.00 15.21 C ATOM 419 CD GLN A 29 6.182 -25.706 2.810 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.881 -24.777 2.408 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.169 -25.520 3.643 1.00 41.25 N ATOM 0 H GLN A 29 9.177 -28.443 1.927 1.00 64.21 H new ATOM 0 HA GLN A 29 6.670 -29.308 0.674 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.986 -26.583 0.981 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.415 -26.865 0.258 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.530 -27.701 2.379 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.115 -27.610 3.121 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.612 -26.316 3.954 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.946 -24.581 3.973 1.00 41.25 H new ATOM 430 N HIS A 30 7.499 -29.483 -1.647 1.00 71.42 N ATOM 431 CA HIS A 30 7.963 -29.629 -3.024 1.00 42.33 C ATOM 432 C HIS A 30 7.153 -28.715 -3.941 1.00 72.03 C ATOM 433 O HIS A 30 5.933 -28.625 -3.804 1.00 21.01 O ATOM 434 CB HIS A 30 7.837 -31.095 -3.469 1.00 50.11 C ATOM 435 CG HIS A 30 8.590 -32.057 -2.593 1.00 63.33 C ATOM 436 ND1 HIS A 30 7.995 -32.793 -1.586 1.00 62.20 N ATOM 437 CD2 HIS A 30 9.901 -32.407 -2.580 1.00 60.32 C ATOM 438 CE1 HIS A 30 8.905 -33.548 -0.996 1.00 74.33 C ATOM 439 NE2 HIS A 30 10.067 -33.331 -1.580 1.00 40.22 N ATOM 0 H HIS A 30 6.682 -30.049 -1.418 1.00 71.42 H new ATOM 0 HA HIS A 30 9.013 -29.341 -3.084 1.00 42.33 H new ATOM 0 HB2 HIS A 30 6.783 -31.374 -3.478 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.200 -31.188 -4.492 1.00 50.11 H new ATOM 0 HD2 HIS A 30 10.671 -32.028 -3.236 1.00 60.32 H new ATOM 0 HE1 HIS A 30 8.727 -34.227 -0.175 1.00 74.33 H new ATOM 0 HE2 HIS A 30 10.948 -33.779 -1.328 1.00 40.22 H new ATOM 448 N SER A 31 7.830 -28.037 -4.868 1.00 35.33 N ATOM 449 CA SER A 31 7.175 -27.074 -5.746 1.00 44.32 C ATOM 450 C SER A 31 8.000 -26.870 -7.017 1.00 41.34 C ATOM 451 O SER A 31 9.045 -27.501 -7.201 1.00 42.53 O ATOM 452 CB SER A 31 6.968 -25.739 -5.007 1.00 53.22 C ATOM 453 OG SER A 31 6.194 -24.825 -5.774 1.00 51.33 O ATOM 0 H SER A 31 8.832 -28.139 -5.028 1.00 35.33 H new ATOM 0 HA SER A 31 6.198 -27.463 -6.033 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.473 -25.924 -4.054 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.937 -25.294 -4.781 1.00 53.22 H new ATOM 0 HG SER A 31 5.460 -25.305 -6.211 1.00 51.33 H new ATOM 459 N LEU A 32 7.529 -25.980 -7.878 1.00 3.13 N ATOM 460 CA LEU A 32 8.132 -25.752 -9.186 1.00 2.12 C ATOM 461 C LEU A 32 8.268 -24.252 -9.441 1.00 23.13 C ATOM 462 O LEU A 32 7.286 -23.515 -9.346 1.00 0.03 O ATOM 463 CB LEU A 32 7.250 -26.409 -10.259 1.00 20.23 C ATOM 464 CG LEU A 32 7.764 -26.324 -11.706 1.00 74.50 C ATOM 465 CD1 LEU A 32 9.090 -27.063 -11.844 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.729 -26.880 -12.688 1.00 54.31 C ATOM 0 H LEU A 32 6.716 -25.393 -7.690 1.00 3.13 H new ATOM 0 HA LEU A 32 9.128 -26.193 -9.221 1.00 2.12 H new ATOM 0 HB2 LEU A 32 7.123 -27.461 -10.002 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.262 -25.950 -10.219 1.00 20.23 H new ATOM 0 HG LEU A 32 7.927 -25.274 -11.949 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.440 -26.993 -12.874 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.828 -26.614 -11.179 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.952 -28.111 -11.578 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.117 -26.809 -13.704 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.526 -27.924 -12.450 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.807 -26.304 -12.610 1.00 54.31 H new ATOM 478 N TRP A 33 9.484 -23.805 -9.749 1.00 3.12 N ATOM 479 CA TRP A 33 9.753 -22.381 -9.953 1.00 32.24 C ATOM 480 C TRP A 33 10.260 -22.133 -11.378 1.00 54.31 C ATOM 481 O TRP A 33 11.094 -22.890 -11.885 1.00 25.10 O ATOM 482 CB TRP A 33 10.783 -21.892 -8.925 1.00 63.34 C ATOM 483 CG TRP A 33 10.728 -20.415 -8.673 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.638 -19.478 -9.064 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.696 -19.706 -7.977 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.237 -18.235 -8.648 1.00 2.11 N ATOM 487 CE2 TRP A 33 10.051 -18.347 -7.981 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.505 -20.090 -7.348 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.264 -17.369 -7.383 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.724 -19.115 -6.755 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.107 -17.768 -6.776 1.00 1.12 C ATOM 0 H TRP A 33 10.299 -24.407 -9.863 1.00 3.12 H new ATOM 0 HA TRP A 33 8.827 -21.823 -9.816 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.622 -22.418 -7.984 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.782 -22.156 -9.271 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.541 -19.685 -9.619 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.744 -17.365 -8.811 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.203 -21.127 -7.327 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.557 -16.330 -7.398 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.803 -19.397 -6.267 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.475 -17.030 -6.303 1.00 1.12 H new ATOM 502 N PRO A 34 9.757 -21.077 -12.050 1.00 25.13 N ATOM 503 CA PRO A 34 10.133 -20.763 -13.434 1.00 42.25 C ATOM 504 C PRO A 34 11.485 -20.055 -13.553 1.00 14.23 C ATOM 505 O PRO A 34 11.926 -19.366 -12.631 1.00 50.31 O ATOM 506 CB PRO A 34 9.001 -19.836 -13.885 1.00 31.40 C ATOM 507 CG PRO A 34 8.618 -19.109 -12.643 1.00 22.21 C ATOM 508 CD PRO A 34 8.768 -20.108 -11.521 1.00 51.42 C ATOM 0 HA PRO A 34 10.251 -21.664 -14.036 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.333 -19.149 -14.664 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.162 -20.399 -14.293 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.259 -18.242 -12.483 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.594 -18.741 -12.705 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.121 -19.633 -10.606 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.820 -20.591 -11.284 1.00 51.42 H new ATOM 516 N THR A 35 12.115 -20.220 -14.715 1.00 20.31 N ATOM 517 CA THR A 35 13.392 -19.579 -15.028 1.00 14.53 C ATOM 518 C THR A 35 13.263 -18.055 -15.009 1.00 24.53 C ATOM 519 O THR A 35 14.201 -17.338 -14.657 1.00 70.21 O ATOM 520 CB THR A 35 13.883 -20.030 -16.427 1.00 2.34 C ATOM 521 OG1 THR A 35 12.757 -20.126 -17.319 1.00 13.41 O ATOM 522 CG2 THR A 35 14.610 -21.370 -16.371 1.00 20.12 C ATOM 0 H THR A 35 11.753 -20.804 -15.469 1.00 20.31 H new ATOM 0 HA THR A 35 14.112 -19.879 -14.267 1.00 14.53 H new ATOM 0 HB THR A 35 14.591 -19.286 -16.791 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.443 -21.054 -17.351 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.937 -21.649 -17.373 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.477 -21.286 -15.716 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.936 -22.134 -15.984 1.00 20.12 H new ATOM 530 N PHE A 36 12.080 -17.578 -15.379 1.00 54.32 N ATOM 531 CA PHE A 36 11.807 -16.148 -15.507 1.00 23.33 C ATOM 532 C PHE A 36 11.823 -15.438 -14.149 1.00 20.31 C ATOM 533 O PHE A 36 11.898 -14.208 -14.086 1.00 11.01 O ATOM 534 CB PHE A 36 10.447 -15.952 -16.189 1.00 71.31 C ATOM 535 CG PHE A 36 10.273 -16.807 -17.423 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.016 -16.556 -18.565 1.00 72.31 C ATOM 537 CD2 PHE A 36 9.369 -17.861 -17.440 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.864 -17.335 -19.696 1.00 4.13 C ATOM 539 CE2 PHE A 36 9.213 -18.643 -18.568 1.00 35.02 C ATOM 540 CZ PHE A 36 9.961 -18.380 -19.698 1.00 61.34 C ATOM 0 H PHE A 36 11.280 -18.172 -15.600 1.00 54.32 H new ATOM 0 HA PHE A 36 12.597 -15.704 -16.113 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.654 -16.185 -15.478 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.332 -14.903 -16.462 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.724 -15.740 -18.571 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.780 -18.072 -16.560 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.451 -17.127 -20.578 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.506 -19.460 -18.566 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.840 -18.990 -20.581 1.00 61.34 H new ATOM 550 N ALA A 37 11.770 -16.211 -13.068 1.00 31.31 N ATOM 551 CA ALA A 37 11.727 -15.648 -11.719 1.00 2.32 C ATOM 552 C ALA A 37 12.950 -16.075 -10.908 1.00 65.11 C ATOM 553 O ALA A 37 13.588 -17.083 -11.215 1.00 71.31 O ATOM 554 CB ALA A 37 10.442 -16.070 -11.014 1.00 32.12 C ATOM 0 H ALA A 37 11.756 -17.230 -13.098 1.00 31.31 H new ATOM 0 HA ALA A 37 11.742 -14.561 -11.800 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.421 -15.645 -10.011 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.582 -15.710 -11.579 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.403 -17.157 -10.948 1.00 32.12 H new ATOM 560 N ASP A 38 13.270 -15.301 -9.875 1.00 62.40 N ATOM 561 CA ASP A 38 14.406 -15.603 -9.000 1.00 71.51 C ATOM 562 C ASP A 38 13.997 -16.563 -7.893 1.00 32.04 C ATOM 563 O ASP A 38 12.850 -16.546 -7.440 1.00 55.21 O ATOM 564 CB ASP A 38 14.985 -14.317 -8.394 1.00 73.44 C ATOM 565 CG ASP A 38 15.859 -13.552 -9.374 1.00 11.53 C ATOM 566 OD1 ASP A 38 15.310 -12.852 -10.250 1.00 12.15 O ATOM 567 OD2 ASP A 38 17.102 -13.664 -9.280 1.00 71.03 O ATOM 0 H ASP A 38 12.758 -14.456 -9.620 1.00 62.40 H new ATOM 0 HA ASP A 38 15.176 -16.080 -9.607 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.168 -13.675 -8.064 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.571 -14.568 -7.510 1.00 73.44 H new ATOM 572 N VAL A 39 14.945 -17.389 -7.462 1.00 54.22 N ATOM 573 CA VAL A 39 14.697 -18.410 -6.447 1.00 43.22 C ATOM 574 C VAL A 39 14.280 -17.775 -5.114 1.00 15.13 C ATOM 575 O VAL A 39 14.999 -16.931 -4.571 1.00 15.20 O ATOM 576 CB VAL A 39 15.957 -19.291 -6.231 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.709 -20.351 -5.157 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.391 -19.943 -7.544 1.00 12.12 C ATOM 0 H VAL A 39 15.905 -17.371 -7.805 1.00 54.22 H new ATOM 0 HA VAL A 39 13.881 -19.037 -6.807 1.00 43.22 H new ATOM 0 HB VAL A 39 16.764 -18.645 -5.885 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.608 -20.954 -5.026 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.459 -19.863 -4.215 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.883 -20.993 -5.463 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.276 -20.556 -7.371 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.584 -20.570 -7.923 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.624 -19.169 -8.275 1.00 12.12 H new ATOM 588 N PRO A 40 13.109 -18.169 -4.571 1.00 15.15 N ATOM 589 CA PRO A 40 12.614 -17.643 -3.296 1.00 14.42 C ATOM 590 C PRO A 40 13.399 -18.192 -2.099 1.00 75.04 C ATOM 591 O PRO A 40 13.630 -19.404 -1.990 1.00 54.23 O ATOM 592 CB PRO A 40 11.151 -18.108 -3.263 1.00 2.52 C ATOM 593 CG PRO A 40 11.118 -19.337 -4.109 1.00 3.34 C ATOM 594 CD PRO A 40 12.174 -19.150 -5.167 1.00 13.40 C ATOM 0 HA PRO A 40 12.723 -16.561 -3.224 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.827 -18.321 -2.244 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.484 -17.341 -3.655 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.319 -20.226 -3.511 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.135 -19.472 -4.560 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.676 -20.089 -5.400 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.745 -18.778 -6.098 1.00 13.40 H new ATOM 602 N ALA A 41 13.807 -17.290 -1.205 1.00 33.41 N ATOM 603 CA ALA A 41 14.585 -17.661 -0.026 1.00 52.11 C ATOM 604 C ALA A 41 13.869 -18.740 0.785 1.00 43.14 C ATOM 605 O ALA A 41 12.690 -18.600 1.117 1.00 23.12 O ATOM 606 CB ALA A 41 14.853 -16.433 0.837 1.00 52.40 C ATOM 0 H ALA A 41 13.609 -16.292 -1.278 1.00 33.41 H new ATOM 0 HA ALA A 41 15.539 -18.069 -0.360 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.434 -16.723 1.713 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.412 -15.697 0.259 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.906 -16.000 1.157 1.00 52.40 H new ATOM 612 N GLY A 42 14.586 -19.815 1.084 1.00 10.21 N ATOM 613 CA GLY A 42 14.014 -20.928 1.823 1.00 25.41 C ATOM 614 C GLY A 42 13.762 -22.119 0.926 1.00 61.12 C ATOM 615 O GLY A 42 13.794 -23.265 1.373 1.00 34.40 O ATOM 0 H GLY A 42 15.565 -19.938 0.825 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.688 -21.215 2.630 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.078 -20.616 2.286 1.00 25.41 H new ATOM 619 N TRP A 43 13.527 -21.845 -0.352 1.00 42.44 N ATOM 620 CA TRP A 43 13.274 -22.899 -1.324 1.00 35.33 C ATOM 621 C TRP A 43 14.563 -23.240 -2.065 1.00 5.14 C ATOM 622 O TRP A 43 15.110 -22.410 -2.792 1.00 44.43 O ATOM 623 CB TRP A 43 12.183 -22.468 -2.310 1.00 0.31 C ATOM 624 CG TRP A 43 10.859 -22.204 -1.655 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.477 -21.068 -0.996 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.742 -23.096 -1.595 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.190 -21.200 -0.539 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.719 -22.437 -0.889 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.509 -24.390 -2.070 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.482 -23.028 -0.649 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.280 -24.975 -1.830 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.281 -24.295 -1.125 1.00 1.41 C ATOM 0 H TRP A 43 13.507 -20.901 -0.738 1.00 42.44 H new ATOM 0 HA TRP A 43 12.925 -23.788 -0.799 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.509 -21.567 -2.830 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.058 -23.244 -3.065 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.097 -20.195 -0.856 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.669 -20.492 -0.022 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.275 -24.923 -2.614 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.708 -22.505 -0.106 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.088 -25.974 -2.193 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.332 -24.780 -0.953 1.00 1.41 H new ATOM 643 N ARG A 44 15.052 -24.456 -1.857 1.00 11.32 N ATOM 644 CA ARG A 44 16.294 -24.905 -2.478 1.00 5.43 C ATOM 645 C ARG A 44 15.989 -25.758 -3.712 1.00 3.31 C ATOM 646 O ARG A 44 15.073 -26.583 -3.698 1.00 13.14 O ATOM 647 CB ARG A 44 17.138 -25.693 -1.461 1.00 25.21 C ATOM 648 CG ARG A 44 16.521 -27.019 -1.024 1.00 12.21 C ATOM 649 CD ARG A 44 17.313 -27.669 0.104 1.00 42.25 C ATOM 650 NE ARG A 44 17.193 -26.932 1.366 1.00 33.10 N ATOM 651 CZ ARG A 44 18.166 -26.832 2.275 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.359 -27.368 2.048 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.950 -26.202 3.417 1.00 70.20 N ATOM 0 H ARG A 44 14.606 -25.153 -1.260 1.00 11.32 H new ATOM 0 HA ARG A 44 16.867 -24.035 -2.798 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.119 -25.888 -1.894 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.297 -25.072 -0.580 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.495 -26.852 -0.698 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.478 -27.698 -1.876 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.963 -28.691 0.248 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.364 -27.729 -0.181 1.00 42.25 H new ATOM 0 HE ARG A 44 16.308 -26.465 1.562 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.538 -27.861 1.173 1.00 51.22 H new ATOM 0 HH12 ARG A 44 20.096 -27.287 2.748 1.00 51.22 H new ATOM 0 HH21 ARG A 44 17.037 -25.790 3.607 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.697 -26.128 4.108 1.00 70.20 H new ATOM 667 N VAL A 45 16.752 -25.543 -4.780 1.00 33.52 N ATOM 668 CA VAL A 45 16.541 -26.247 -6.044 1.00 3.11 C ATOM 669 C VAL A 45 17.012 -27.703 -5.939 1.00 0.20 C ATOM 670 O VAL A 45 18.159 -27.970 -5.560 1.00 14.01 O ATOM 671 CB VAL A 45 17.295 -25.544 -7.204 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.069 -26.276 -8.525 1.00 31.31 C ATOM 673 CG2 VAL A 45 16.874 -24.079 -7.314 1.00 40.23 C ATOM 0 H VAL A 45 17.528 -24.882 -4.796 1.00 33.52 H new ATOM 0 HA VAL A 45 15.472 -26.230 -6.256 1.00 3.11 H new ATOM 0 HB VAL A 45 18.362 -25.575 -6.982 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.608 -25.763 -9.322 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.434 -27.300 -8.441 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.004 -26.288 -8.757 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.415 -23.606 -8.133 1.00 40.23 H new ATOM 0 HG22 VAL A 45 15.802 -24.022 -7.505 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.104 -23.563 -6.382 1.00 40.23 H new ATOM 683 N VAL A 46 16.120 -28.638 -6.257 1.00 33.24 N ATOM 684 CA VAL A 46 16.444 -30.068 -6.240 1.00 13.35 C ATOM 685 C VAL A 46 16.655 -30.577 -7.662 1.00 21.32 C ATOM 686 O VAL A 46 17.441 -31.494 -7.900 1.00 22.43 O ATOM 687 CB VAL A 46 15.327 -30.898 -5.552 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.836 -30.188 -4.301 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.161 -31.184 -6.501 1.00 11.10 C ATOM 0 H VAL A 46 15.160 -28.432 -6.532 1.00 33.24 H new ATOM 0 HA VAL A 46 17.363 -30.190 -5.666 1.00 13.35 H new ATOM 0 HB VAL A 46 15.758 -31.858 -5.269 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.053 -30.782 -3.829 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.665 -30.062 -3.605 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.437 -29.210 -4.571 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.402 -31.767 -5.979 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.727 -30.243 -6.839 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.522 -31.746 -7.362 1.00 11.10 H new ATOM 699 N PHE A 47 15.935 -29.980 -8.601 1.00 63.21 N ATOM 700 CA PHE A 47 16.047 -30.326 -10.012 1.00 72.55 C ATOM 701 C PHE A 47 16.246 -29.042 -10.800 1.00 11.21 C ATOM 702 O PHE A 47 15.434 -28.124 -10.683 1.00 10.30 O ATOM 703 CB PHE A 47 14.778 -31.058 -10.486 1.00 21.25 C ATOM 704 CG PHE A 47 14.967 -31.914 -11.721 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.490 -31.384 -12.894 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.621 -33.258 -11.699 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.660 -32.177 -14.015 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.789 -34.052 -12.817 1.00 61.52 C ATOM 709 CZ PHE A 47 15.310 -33.511 -13.977 1.00 51.14 C ATOM 0 H PHE A 47 15.257 -29.243 -8.407 1.00 63.21 H new ATOM 0 HA PHE A 47 16.894 -30.994 -10.168 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.414 -31.689 -9.675 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.002 -30.319 -10.687 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.767 -30.341 -12.931 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.215 -33.689 -10.796 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.067 -31.751 -14.920 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.513 -35.096 -12.784 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.443 -34.131 -14.851 1.00 51.14 H new ATOM 719 N GLY A 48 17.324 -28.975 -11.577 1.00 65.51 N ATOM 720 CA GLY A 48 17.650 -27.762 -12.312 1.00 3.32 C ATOM 721 C GLY A 48 16.679 -27.471 -13.442 1.00 73.14 C ATOM 722 O GLY A 48 15.664 -28.156 -13.591 1.00 32.53 O ATOM 0 H GLY A 48 17.982 -29.743 -11.712 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.659 -26.918 -11.622 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.657 -27.851 -12.720 1.00 3.32 H new ATOM 726 N GLU A 49 17.008 -26.463 -14.248 1.00 43.12 N ATOM 727 CA GLU A 49 16.163 -26.045 -15.364 1.00 43.14 C ATOM 728 C GLU A 49 15.877 -27.235 -16.285 1.00 60.45 C ATOM 729 O GLU A 49 16.789 -27.773 -16.917 1.00 2.22 O ATOM 730 CB GLU A 49 16.860 -24.928 -16.158 1.00 51.44 C ATOM 731 CG GLU A 49 17.341 -23.757 -15.305 1.00 44.04 C ATOM 732 CD GLU A 49 18.287 -22.834 -16.059 1.00 14.21 C ATOM 733 OE1 GLU A 49 19.492 -23.156 -16.149 1.00 63.23 O ATOM 734 OE2 GLU A 49 17.839 -21.785 -16.566 1.00 54.24 O ATOM 0 H GLU A 49 17.863 -25.916 -14.147 1.00 43.12 H new ATOM 0 HA GLU A 49 15.219 -25.669 -14.969 1.00 43.14 H new ATOM 0 HB2 GLU A 49 17.714 -25.352 -16.686 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.171 -24.552 -16.915 1.00 51.44 H new ATOM 0 HG2 GLU A 49 16.479 -23.185 -14.960 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.844 -24.141 -14.418 1.00 44.04 H new ATOM 741 N ALA A 50 14.620 -27.660 -16.334 1.00 15.04 N ATOM 742 CA ALA A 50 14.215 -28.795 -17.160 1.00 15.21 C ATOM 743 C ALA A 50 12.857 -28.538 -17.802 1.00 3.12 C ATOM 744 O ALA A 50 12.138 -27.621 -17.406 1.00 24.11 O ATOM 745 CB ALA A 50 14.172 -30.070 -16.324 1.00 15.15 C ATOM 0 H ALA A 50 13.857 -27.233 -15.808 1.00 15.04 H new ATOM 0 HA ALA A 50 14.951 -28.921 -17.954 1.00 15.21 H new ATOM 0 HB1 ALA A 50 13.869 -30.907 -16.953 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.161 -30.267 -15.910 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.456 -29.948 -15.511 1.00 15.15 H new ATOM 751 N SER A 51 12.518 -29.346 -18.798 1.00 24.24 N ATOM 752 CA SER A 51 11.239 -29.235 -19.486 1.00 52.43 C ATOM 753 C SER A 51 10.080 -29.580 -18.542 1.00 62.51 C ATOM 754 O SER A 51 10.241 -30.388 -17.624 1.00 55.12 O ATOM 755 CB SER A 51 11.250 -30.147 -20.719 1.00 22.31 C ATOM 756 OG SER A 51 11.848 -31.399 -20.423 1.00 22.35 O ATOM 0 H SER A 51 13.118 -30.092 -19.150 1.00 24.24 H new ATOM 0 HA SER A 51 11.090 -28.206 -19.812 1.00 52.43 H new ATOM 0 HB2 SER A 51 10.230 -30.302 -21.070 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.795 -29.662 -21.529 1.00 22.31 H new ATOM 0 HG SER A 51 11.841 -31.963 -21.225 1.00 22.35 H new ATOM 762 N ARG A 52 8.918 -28.972 -18.790 1.00 22.34 N ATOM 763 CA ARG A 52 7.744 -29.118 -17.922 1.00 33.32 C ATOM 764 C ARG A 52 7.478 -30.586 -17.576 1.00 54.14 C ATOM 765 O ARG A 52 7.318 -30.930 -16.406 1.00 52.31 O ATOM 766 CB ARG A 52 6.516 -28.511 -18.619 1.00 3.52 C ATOM 767 CG ARG A 52 5.241 -28.476 -17.773 1.00 42.23 C ATOM 768 CD ARG A 52 5.330 -27.456 -16.640 1.00 23.53 C ATOM 769 NE ARG A 52 4.029 -27.243 -15.994 1.00 22.00 N ATOM 770 CZ ARG A 52 3.680 -26.124 -15.350 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.554 -25.140 -15.187 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.459 -25.987 -14.852 1.00 1.50 N ATOM 0 H ARG A 52 8.763 -28.366 -19.596 1.00 22.34 H new ATOM 0 HA ARG A 52 7.941 -28.589 -16.989 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.758 -27.494 -18.926 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.315 -29.079 -19.527 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.390 -28.235 -18.410 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.057 -29.466 -17.355 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.052 -27.798 -15.899 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.700 -26.509 -17.032 1.00 23.53 H new ATOM 0 HE ARG A 52 3.346 -27.999 -16.039 1.00 22.00 H new ATOM 0 HH11 ARG A 52 5.501 -25.233 -15.554 1.00 61.40 H new ATOM 0 HH12 ARG A 52 4.279 -24.290 -14.695 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.777 -26.738 -14.959 1.00 1.50 H new ATOM 0 HH22 ARG A 52 2.201 -25.130 -14.362 1.00 1.50 H new ATOM 786 N ALA A 53 7.450 -31.441 -18.597 1.00 30.50 N ATOM 787 CA ALA A 53 7.161 -32.865 -18.415 1.00 22.15 C ATOM 788 C ALA A 53 8.097 -33.504 -17.384 1.00 62.54 C ATOM 789 O ALA A 53 7.653 -34.235 -16.494 1.00 54.12 O ATOM 790 CB ALA A 53 7.263 -33.595 -19.751 1.00 32.44 C ATOM 0 H ALA A 53 7.625 -31.171 -19.565 1.00 30.50 H new ATOM 0 HA ALA A 53 6.143 -32.954 -18.035 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.046 -34.653 -19.605 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.545 -33.171 -20.453 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.271 -33.483 -20.151 1.00 32.44 H new ATOM 796 N SER A 54 9.387 -33.203 -17.501 1.00 73.43 N ATOM 797 CA SER A 54 10.400 -33.755 -16.605 1.00 14.52 C ATOM 798 C SER A 54 10.104 -33.356 -15.158 1.00 44.42 C ATOM 799 O SER A 54 10.069 -34.196 -14.247 1.00 24.13 O ATOM 800 CB SER A 54 11.783 -33.236 -17.022 1.00 35.32 C ATOM 801 OG SER A 54 11.950 -33.323 -18.430 1.00 32.13 O ATOM 0 H SER A 54 9.758 -32.575 -18.214 1.00 73.43 H new ATOM 0 HA SER A 54 10.384 -34.843 -16.673 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.900 -32.201 -16.700 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.560 -33.815 -16.522 1.00 35.32 H new ATOM 0 HG SER A 54 11.844 -32.434 -18.828 1.00 32.13 H new ATOM 807 N CYS A 55 9.872 -32.061 -14.973 1.00 64.42 N ATOM 808 CA CYS A 55 9.580 -31.495 -13.666 1.00 0.12 C ATOM 809 C CYS A 55 8.349 -32.167 -13.055 1.00 61.34 C ATOM 810 O CYS A 55 8.354 -32.561 -11.885 1.00 2.11 O ATOM 811 CB CYS A 55 9.351 -29.986 -13.806 1.00 24.25 C ATOM 812 SG CYS A 55 10.667 -29.124 -14.703 1.00 34.22 S ATOM 0 H CYS A 55 9.882 -31.375 -15.728 1.00 64.42 H new ATOM 0 HA CYS A 55 10.426 -31.670 -13.002 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.404 -29.818 -14.320 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.256 -29.549 -12.812 1.00 24.25 H new ATOM 0 HG CYS A 55 10.668 -29.507 -15.945 1.00 34.22 H new ATOM 818 N VAL A 56 7.311 -32.317 -13.877 1.00 30.54 N ATOM 819 CA VAL A 56 6.059 -32.930 -13.448 1.00 40.14 C ATOM 820 C VAL A 56 6.295 -34.354 -12.956 1.00 14.44 C ATOM 821 O VAL A 56 5.827 -34.728 -11.881 1.00 25.45 O ATOM 822 CB VAL A 56 5.018 -32.939 -14.597 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.763 -33.715 -14.199 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.659 -31.511 -15.000 1.00 22.04 C ATOM 0 H VAL A 56 7.316 -32.019 -14.852 1.00 30.54 H new ATOM 0 HA VAL A 56 5.665 -32.331 -12.627 1.00 40.14 H new ATOM 0 HB VAL A 56 5.465 -33.443 -15.454 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.051 -33.704 -15.025 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.031 -34.745 -13.965 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.310 -33.250 -13.323 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.927 -31.534 -15.808 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.237 -30.986 -14.143 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.556 -30.992 -15.338 1.00 22.04 H new ATOM 834 N GLU A 57 7.036 -35.136 -13.741 1.00 20.53 N ATOM 835 CA GLU A 57 7.333 -36.521 -13.383 1.00 63.13 C ATOM 836 C GLU A 57 8.077 -36.589 -12.050 1.00 50.11 C ATOM 837 O GLU A 57 7.727 -37.383 -11.173 1.00 23.30 O ATOM 838 CB GLU A 57 8.166 -37.209 -14.475 1.00 41.24 C ATOM 839 CG GLU A 57 8.497 -38.665 -14.153 1.00 22.23 C ATOM 840 CD GLU A 57 9.357 -39.335 -15.213 1.00 72.21 C ATOM 841 OE1 GLU A 57 10.595 -39.148 -15.191 1.00 2.33 O ATOM 842 OE2 GLU A 57 8.805 -40.066 -16.062 1.00 62.23 O ATOM 0 H GLU A 57 7.441 -34.834 -14.627 1.00 20.53 H new ATOM 0 HA GLU A 57 6.382 -37.045 -13.287 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.622 -37.167 -15.418 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.094 -36.655 -14.618 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.014 -38.709 -13.194 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.569 -39.225 -14.041 1.00 22.23 H new ATOM 849 N TYR A 58 9.098 -35.745 -11.894 1.00 31.40 N ATOM 850 CA TYR A 58 9.908 -35.755 -10.678 1.00 21.01 C ATOM 851 C TYR A 58 9.030 -35.507 -9.451 1.00 34.14 C ATOM 852 O TYR A 58 9.025 -36.303 -8.506 1.00 14.54 O ATOM 853 CB TYR A 58 11.030 -34.708 -10.747 1.00 21.12 C ATOM 854 CG TYR A 58 11.973 -34.755 -9.554 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.068 -35.616 -9.542 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.763 -33.951 -8.439 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.924 -35.669 -8.456 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.613 -34.002 -7.350 1.00 50.22 C ATOM 859 CZ TYR A 58 13.693 -34.861 -7.364 1.00 32.20 C ATOM 860 OH TYR A 58 14.540 -34.914 -6.279 1.00 3.54 O ATOM 0 H TYR A 58 9.381 -35.053 -12.588 1.00 31.40 H new ATOM 0 HA TYR A 58 10.369 -36.739 -10.592 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.604 -34.861 -11.661 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.586 -33.714 -10.812 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.252 -36.253 -10.395 1.00 72.45 H new ATOM 0 HD2 TYR A 58 10.921 -33.275 -8.424 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.770 -36.341 -8.464 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.433 -33.372 -6.492 1.00 50.22 H new ATOM 0 HH TYR A 58 14.236 -34.280 -5.596 1.00 3.54 H new ATOM 870 N VAL A 59 8.301 -34.393 -9.468 1.00 73.44 N ATOM 871 CA VAL A 59 7.366 -34.062 -8.392 1.00 43.10 C ATOM 872 C VAL A 59 6.358 -35.196 -8.165 1.00 65.21 C ATOM 873 O VAL A 59 6.117 -35.594 -7.024 1.00 73.20 O ATOM 874 CB VAL A 59 6.599 -32.746 -8.690 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.654 -32.392 -7.543 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.572 -31.600 -8.960 1.00 61.22 C ATOM 0 H VAL A 59 8.339 -33.702 -10.217 1.00 73.44 H new ATOM 0 HA VAL A 59 7.960 -33.926 -7.488 1.00 43.10 H new ATOM 0 HB VAL A 59 5.999 -32.903 -9.586 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.129 -31.466 -7.777 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.930 -33.195 -7.407 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.228 -32.262 -6.626 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.012 -30.688 -9.166 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.205 -31.447 -8.086 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.194 -31.846 -9.820 1.00 61.22 H new