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 25 ASN : amide:sc= 0.783 K(o=1.6,f=-3.4!) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.787 K(o=1.6,f=-5.6) USER MOD Single : A 19 MET CE :methyl 130:sc= -0.961 (180deg=-1.3) USER MOD Single : A 30 HIS : no HD1:sc= -0.074 K(o=-0.074,f=-1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00227 USER MOD Single : A 51 SER OG : rot 180:sc= -0.039 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot -132:sc= -0.0741 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 7.981 -24.511 -21.653 1.00 22.32 N ATOM 240 CA GLY A 18 8.827 -23.748 -20.755 1.00 55.12 C ATOM 241 C GLY A 18 9.682 -24.643 -19.880 1.00 21.01 C ATOM 242 O GLY A 18 9.236 -25.710 -19.453 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.471 -23.088 -21.337 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.205 -23.112 -20.125 1.00 55.12 H new ATOM 246 N MET A 19 10.916 -24.222 -19.630 1.00 71.05 N ATOM 247 CA MET A 19 11.814 -24.957 -18.744 1.00 33.54 C ATOM 248 C MET A 19 11.761 -24.351 -17.343 1.00 63.41 C ATOM 249 O MET A 19 11.921 -23.140 -17.177 1.00 61.02 O ATOM 250 CB MET A 19 13.251 -24.933 -19.289 1.00 64.03 C ATOM 251 CG MET A 19 13.367 -25.488 -20.703 1.00 15.00 C ATOM 252 SD MET A 19 15.068 -25.547 -21.313 1.00 45.42 S ATOM 253 CE MET A 19 15.790 -26.771 -20.221 1.00 24.42 C ATOM 0 H MET A 19 11.319 -23.374 -20.029 1.00 71.05 H new ATOM 0 HA MET A 19 11.490 -25.997 -18.694 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.620 -23.907 -19.277 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.894 -25.511 -18.625 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.945 -26.493 -20.727 1.00 15.00 H new ATOM 0 HG3 MET A 19 12.768 -24.875 -21.376 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.316 -27.521 -20.812 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.492 -26.285 -19.543 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.002 -27.253 -19.643 1.00 24.42 H new ATOM 263 N PHE A 20 11.521 -25.193 -16.343 1.00 61.25 N ATOM 264 CA PHE A 20 11.375 -24.739 -14.962 1.00 32.04 C ATOM 265 C PHE A 20 12.279 -25.566 -14.052 1.00 71.52 C ATOM 266 O PHE A 20 12.618 -26.697 -14.384 1.00 70.12 O ATOM 267 CB PHE A 20 9.915 -24.888 -14.499 1.00 3.13 C ATOM 268 CG PHE A 20 8.882 -24.657 -15.580 1.00 61.03 C ATOM 269 CD1 PHE A 20 8.745 -23.416 -16.184 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.047 -25.692 -15.992 1.00 44.04 C ATOM 271 CE1 PHE A 20 7.801 -23.212 -17.175 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.103 -25.490 -16.980 1.00 71.41 C ATOM 273 CZ PHE A 20 6.979 -24.249 -17.571 1.00 15.24 C ATOM 0 H PHE A 20 11.423 -26.201 -16.464 1.00 61.25 H new ATOM 0 HA PHE A 20 11.659 -23.688 -14.909 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.778 -25.890 -14.092 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.733 -24.186 -13.685 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.382 -22.600 -15.877 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.138 -26.665 -15.533 1.00 44.04 H new ATOM 0 HE1 PHE A 20 7.707 -22.241 -17.639 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.462 -26.303 -17.290 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.240 -24.089 -18.342 1.00 15.24 H new ATOM 283 N PHE A 21 12.673 -24.999 -12.918 1.00 10.12 N ATOM 284 CA PHE A 21 13.471 -25.729 -11.930 1.00 12.01 C ATOM 285 C PHE A 21 12.597 -26.126 -10.746 1.00 31.14 C ATOM 286 O PHE A 21 11.711 -25.369 -10.341 1.00 62.34 O ATOM 287 CB PHE A 21 14.693 -24.909 -11.454 1.00 11.41 C ATOM 288 CG PHE A 21 14.571 -23.418 -11.645 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.774 -22.862 -12.898 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.267 -22.575 -10.585 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.678 -21.505 -13.093 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.173 -21.209 -10.776 1.00 22.23 C ATOM 293 CZ PHE A 21 14.375 -20.673 -12.032 1.00 73.54 C ATOM 0 H PHE A 21 12.455 -24.037 -12.656 1.00 10.12 H new ATOM 0 HA PHE A 21 13.855 -26.629 -12.410 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.859 -25.113 -10.396 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.577 -25.258 -11.988 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.011 -23.504 -13.733 1.00 12.25 H new ATOM 0 HD2 PHE A 21 14.102 -22.990 -9.602 1.00 14.31 H new ATOM 0 HE1 PHE A 21 14.839 -21.088 -14.076 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.942 -20.562 -9.943 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.296 -19.607 -12.185 1.00 73.54 H new ATOM 303 N VAL A 22 12.848 -27.313 -10.198 1.00 32.43 N ATOM 304 CA VAL A 22 12.072 -27.816 -9.080 1.00 52.22 C ATOM 305 C VAL A 22 12.796 -27.498 -7.782 1.00 31.51 C ATOM 306 O VAL A 22 13.997 -27.777 -7.641 1.00 75.34 O ATOM 307 CB VAL A 22 11.812 -29.343 -9.183 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.978 -29.831 -8.001 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.135 -29.689 -10.508 1.00 1.01 C ATOM 0 H VAL A 22 13.586 -27.942 -10.515 1.00 32.43 H new ATOM 0 HA VAL A 22 11.100 -27.323 -9.100 1.00 52.22 H new ATOM 0 HB VAL A 22 12.774 -29.855 -9.152 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.808 -30.904 -8.094 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.510 -29.627 -7.072 1.00 24.52 H new ATOM 0 HG13 VAL A 22 10.020 -29.311 -7.992 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.962 -30.764 -10.559 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.182 -29.165 -10.577 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.777 -29.385 -11.335 1.00 1.01 H new ATOM 319 N LEU A 23 12.063 -26.895 -6.855 1.00 13.42 N ATOM 320 CA LEU A 23 12.600 -26.476 -5.570 1.00 60.42 C ATOM 321 C LEU A 23 11.941 -27.282 -4.456 1.00 65.53 C ATOM 322 O LEU A 23 10.922 -27.942 -4.682 1.00 63.14 O ATOM 323 CB LEU A 23 12.314 -24.985 -5.349 1.00 73.02 C ATOM 324 CG LEU A 23 12.695 -24.062 -6.512 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.198 -22.645 -6.255 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.197 -24.069 -6.744 1.00 32.23 C ATOM 0 H LEU A 23 11.073 -26.682 -6.976 1.00 13.42 H new ATOM 0 HA LEU A 23 13.677 -26.645 -5.560 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.250 -24.863 -5.144 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.850 -24.658 -4.458 1.00 73.02 H new ATOM 0 HG LEU A 23 12.213 -24.439 -7.414 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.478 -22.004 -7.091 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.113 -22.653 -6.151 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.647 -22.262 -5.339 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.440 -23.406 -7.574 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.706 -23.724 -5.844 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.524 -25.082 -6.980 1.00 32.23 H new ATOM 338 N ILE A 24 12.504 -27.212 -3.255 1.00 4.03 N ATOM 339 CA ILE A 24 11.904 -27.858 -2.093 1.00 14.44 C ATOM 340 C ILE A 24 12.270 -27.105 -0.817 1.00 20.22 C ATOM 341 O ILE A 24 13.349 -26.509 -0.723 1.00 63.42 O ATOM 342 CB ILE A 24 12.355 -29.341 -1.952 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.412 -30.116 -1.014 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.792 -29.427 -1.439 1.00 63.03 C ATOM 345 CD1 ILE A 24 11.852 -31.540 -0.761 1.00 72.04 C ATOM 0 H ILE A 24 13.373 -26.715 -3.060 1.00 4.03 H new ATOM 0 HA ILE A 24 10.824 -27.839 -2.242 1.00 14.44 H new ATOM 0 HB ILE A 24 12.311 -29.796 -2.941 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.346 -29.590 -0.062 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.410 -30.124 -1.444 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.084 -30.473 -1.349 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.459 -28.923 -2.139 1.00 63.03 H new ATOM 0 HG23 ILE A 24 13.859 -28.946 -0.463 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.142 -32.027 -0.092 1.00 72.04 H new ATOM 0 HD12 ILE A 24 11.891 -32.082 -1.706 1.00 72.04 H new ATOM 0 HD13 ILE A 24 12.841 -31.539 -0.302 1.00 72.04 H new ATOM 357 N ASN A 25 11.362 -27.111 0.149 1.00 75.55 N ATOM 358 CA ASN A 25 11.659 -26.619 1.489 1.00 14.42 C ATOM 359 C ASN A 25 11.676 -27.799 2.451 1.00 33.01 C ATOM 360 O ASN A 25 11.019 -28.820 2.200 1.00 70.04 O ATOM 361 CB ASN A 25 10.634 -25.577 1.948 1.00 41.24 C ATOM 362 CG ASN A 25 10.984 -24.981 3.302 1.00 20.01 C ATOM 363 OD1 ASN A 25 12.157 -24.864 3.662 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.973 -24.614 4.066 1.00 44.54 N ATOM 0 H ASN A 25 10.408 -27.453 0.029 1.00 75.55 H new ATOM 0 HA ASN A 25 12.633 -26.130 1.475 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.573 -24.780 1.207 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.648 -26.039 2.001 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.149 -24.218 4.989 1.00 44.54 H new ATOM 0 HD22 ASN A 25 9.015 -24.726 3.733 1.00 44.54 H new ATOM 371 N ASP A 26 12.394 -27.636 3.556 1.00 0.51 N ATOM 372 CA ASP A 26 12.719 -28.738 4.468 1.00 41.45 C ATOM 373 C ASP A 26 11.478 -29.435 5.031 1.00 23.42 C ATOM 374 O ASP A 26 11.570 -30.546 5.547 1.00 60.33 O ATOM 375 CB ASP A 26 13.629 -28.233 5.593 1.00 15.32 C ATOM 376 CG ASP A 26 14.970 -27.756 5.055 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.816 -28.609 4.712 1.00 61.45 O ATOM 378 OD2 ASP A 26 15.181 -26.526 4.945 1.00 61.30 O ATOM 0 H ASP A 26 12.771 -26.735 3.850 1.00 0.51 H new ATOM 0 HA ASP A 26 13.249 -29.494 3.888 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.137 -27.417 6.121 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.790 -29.031 6.318 1.00 15.32 H new ATOM 383 N GLU A 27 10.320 -28.792 4.926 1.00 22.54 N ATOM 384 CA GLU A 27 9.043 -29.439 5.245 1.00 61.02 C ATOM 385 C GLU A 27 8.543 -30.238 4.040 1.00 61.13 C ATOM 386 O GLU A 27 7.338 -30.352 3.816 1.00 71.33 O ATOM 387 CB GLU A 27 7.996 -28.390 5.653 1.00 25.02 C ATOM 388 CG GLU A 27 8.228 -27.761 7.024 1.00 4.32 C ATOM 389 CD GLU A 27 9.580 -27.082 7.154 1.00 34.53 C ATOM 390 OE1 GLU A 27 9.903 -26.220 6.310 1.00 24.01 O ATOM 391 OE2 GLU A 27 10.326 -27.402 8.105 1.00 73.21 O ATOM 0 H GLU A 27 10.235 -27.822 4.622 1.00 22.54 H new ATOM 0 HA GLU A 27 9.198 -30.119 6.082 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.982 -27.599 4.903 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.011 -28.856 5.644 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.443 -27.031 7.218 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.142 -28.533 7.789 1.00 4.32 H new ATOM 398 N GLU A 28 9.485 -30.809 3.283 1.00 74.33 N ATOM 399 CA GLU A 28 9.184 -31.557 2.065 1.00 5.20 C ATOM 400 C GLU A 28 8.247 -30.764 1.155 1.00 42.14 C ATOM 401 O GLU A 28 7.466 -31.338 0.389 1.00 30.30 O ATOM 402 CB GLU A 28 8.581 -32.922 2.420 1.00 11.13 C ATOM 403 CG GLU A 28 9.399 -33.701 3.446 1.00 44.12 C ATOM 404 CD GLU A 28 10.844 -33.921 3.019 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.124 -34.923 2.329 1.00 15.51 O ATOM 406 OE2 GLU A 28 11.714 -33.102 3.387 1.00 33.23 O ATOM 0 H GLU A 28 10.480 -30.764 3.501 1.00 74.33 H new ATOM 0 HA GLU A 28 10.113 -31.721 1.519 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.573 -32.775 2.807 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.490 -33.518 1.512 1.00 11.13 H new ATOM 0 HG2 GLU A 28 9.385 -33.165 4.395 1.00 44.12 H new ATOM 0 HG3 GLU A 28 8.927 -34.668 3.619 1.00 44.12 H new ATOM 413 N GLN A 29 8.348 -29.437 1.218 1.00 64.21 N ATOM 414 CA GLN A 29 7.454 -28.581 0.443 1.00 51.25 C ATOM 415 C GLN A 29 7.924 -28.524 -1.005 1.00 33.51 C ATOM 416 O GLN A 29 9.010 -28.029 -1.291 1.00 74.21 O ATOM 417 CB GLN A 29 7.386 -27.164 1.027 1.00 71.23 C ATOM 418 CG GLN A 29 6.884 -27.101 2.468 1.00 15.21 C ATOM 419 CD GLN A 29 6.785 -25.677 3.001 1.00 15.23 C ATOM 420 OE1 GLN A 29 7.540 -24.791 2.597 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.864 -25.448 3.922 1.00 41.25 N ATOM 0 H GLN A 29 9.030 -28.938 1.789 1.00 64.21 H new ATOM 0 HA GLN A 29 6.453 -29.009 0.488 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.379 -26.717 0.981 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.733 -26.556 0.400 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.904 -27.574 2.527 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.555 -27.676 3.106 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.255 -26.205 4.234 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.762 -24.515 4.321 1.00 41.25 H new ATOM 430 N HIS A 30 7.095 -29.024 -1.908 1.00 71.42 N ATOM 431 CA HIS A 30 7.438 -29.092 -3.328 1.00 42.33 C ATOM 432 C HIS A 30 7.039 -27.800 -4.032 1.00 72.03 C ATOM 433 O HIS A 30 5.957 -27.267 -3.787 1.00 21.01 O ATOM 434 CB HIS A 30 6.734 -30.292 -3.981 1.00 50.11 C ATOM 435 CG HIS A 30 5.241 -30.282 -3.803 1.00 63.33 C ATOM 436 ND1 HIS A 30 4.615 -30.838 -2.704 1.00 62.20 N ATOM 437 CD2 HIS A 30 4.249 -29.780 -4.581 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.308 -30.677 -2.816 1.00 74.33 C ATOM 439 NE2 HIS A 30 3.063 -30.040 -3.943 1.00 40.22 N ATOM 0 H HIS A 30 6.171 -29.393 -1.684 1.00 71.42 H new ATOM 0 HA HIS A 30 8.516 -29.220 -3.423 1.00 42.33 H new ATOM 0 HB2 HIS A 30 6.965 -30.303 -5.046 1.00 50.11 H new ATOM 0 HB3 HIS A 30 7.136 -31.213 -3.558 1.00 50.11 H new ATOM 0 HD2 HIS A 30 4.371 -29.271 -5.526 1.00 60.32 H new ATOM 0 HE1 HIS A 30 2.567 -31.011 -2.105 1.00 74.33 H new ATOM 0 HE2 HIS A 30 2.138 -29.781 -4.287 1.00 40.22 H new ATOM 448 N SER A 31 7.909 -27.304 -4.905 1.00 35.33 N ATOM 449 CA SER A 31 7.636 -26.087 -5.660 1.00 44.32 C ATOM 450 C SER A 31 8.232 -26.196 -7.061 1.00 41.34 C ATOM 451 O SER A 31 9.186 -26.946 -7.283 1.00 42.53 O ATOM 452 CB SER A 31 8.206 -24.865 -4.928 1.00 53.22 C ATOM 453 OG SER A 31 7.834 -23.657 -5.572 1.00 51.33 O ATOM 0 H SER A 31 8.814 -27.729 -5.108 1.00 35.33 H new ATOM 0 HA SER A 31 6.557 -25.962 -5.748 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.848 -24.856 -3.899 1.00 53.22 H new ATOM 0 HB3 SER A 31 9.293 -24.938 -4.887 1.00 53.22 H new ATOM 0 HG SER A 31 8.210 -22.896 -5.082 1.00 51.33 H new ATOM 459 N LEU A 32 7.659 -25.450 -7.995 1.00 3.13 N ATOM 460 CA LEU A 32 8.117 -25.435 -9.377 1.00 2.12 C ATOM 461 C LEU A 32 8.251 -23.984 -9.829 1.00 23.13 C ATOM 462 O LEU A 32 7.255 -23.260 -9.913 1.00 0.03 O ATOM 463 CB LEU A 32 7.130 -26.210 -10.276 1.00 20.23 C ATOM 464 CG LEU A 32 7.738 -27.388 -11.057 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.686 -28.050 -11.948 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.937 -26.924 -11.878 1.00 54.31 C ATOM 0 H LEU A 32 6.863 -24.838 -7.816 1.00 3.13 H new ATOM 0 HA LEU A 32 9.087 -25.926 -9.456 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.318 -26.588 -9.655 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.688 -25.513 -10.988 1.00 20.23 H new ATOM 0 HG LEU A 32 8.085 -28.132 -10.340 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.139 -28.880 -12.490 1.00 31.30 H new ATOM 0 HD12 LEU A 32 5.869 -28.423 -11.331 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.300 -27.320 -12.659 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.354 -27.771 -12.424 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.619 -26.158 -12.585 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.696 -26.512 -11.213 1.00 54.31 H new ATOM 478 N TRP A 33 9.478 -23.567 -10.121 1.00 3.12 N ATOM 479 CA TRP A 33 9.777 -22.161 -10.361 1.00 32.24 C ATOM 480 C TRP A 33 10.270 -21.948 -11.794 1.00 54.31 C ATOM 481 O TRP A 33 11.191 -22.634 -12.247 1.00 25.10 O ATOM 482 CB TRP A 33 10.834 -21.695 -9.347 1.00 63.34 C ATOM 483 CG TRP A 33 10.728 -20.250 -8.966 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.607 -19.253 -9.266 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.675 -19.645 -8.203 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.178 -18.067 -8.721 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.989 -18.281 -8.069 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.501 -20.128 -7.615 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.167 -17.392 -7.376 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.685 -19.248 -6.932 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.020 -17.893 -6.815 1.00 1.12 C ATOM 0 H TRP A 33 10.285 -24.186 -10.197 1.00 3.12 H new ATOM 0 HA TRP A 33 8.869 -21.571 -10.235 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.750 -22.303 -8.446 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.825 -21.877 -9.763 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.509 -19.377 -9.847 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.664 -17.173 -8.790 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.237 -21.172 -7.694 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.424 -16.347 -7.285 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.773 -19.611 -6.481 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.362 -17.230 -6.273 1.00 1.12 H new ATOM 502 N PRO A 34 9.659 -21.001 -12.533 1.00 25.13 N ATOM 503 CA PRO A 34 10.036 -20.717 -13.920 1.00 42.25 C ATOM 504 C PRO A 34 11.331 -19.907 -14.016 1.00 14.23 C ATOM 505 O PRO A 34 11.714 -19.204 -13.077 1.00 50.31 O ATOM 506 CB PRO A 34 8.844 -19.905 -14.440 1.00 31.40 C ATOM 507 CG PRO A 34 8.329 -19.193 -13.235 1.00 22.21 C ATOM 508 CD PRO A 34 8.555 -20.130 -12.071 1.00 51.42 C ATOM 0 HA PRO A 34 10.234 -21.624 -14.491 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.149 -19.203 -15.216 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.082 -20.551 -14.876 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.854 -18.250 -13.085 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.271 -18.955 -13.345 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.825 -19.586 -11.166 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.659 -20.707 -11.841 1.00 51.42 H new ATOM 516 N THR A 35 11.983 -19.994 -15.174 1.00 20.31 N ATOM 517 CA THR A 35 13.245 -19.297 -15.429 1.00 14.53 C ATOM 518 C THR A 35 13.084 -17.774 -15.358 1.00 24.53 C ATOM 519 O THR A 35 14.067 -17.038 -15.276 1.00 70.21 O ATOM 520 CB THR A 35 13.789 -19.693 -16.821 1.00 2.34 C ATOM 521 OG1 THR A 35 12.753 -19.542 -17.803 1.00 13.41 O ATOM 522 CG2 THR A 35 14.293 -21.133 -16.831 1.00 20.12 C ATOM 0 H THR A 35 11.652 -20.550 -15.963 1.00 20.31 H new ATOM 0 HA THR A 35 13.948 -19.596 -14.652 1.00 14.53 H new ATOM 0 HB THR A 35 14.627 -19.037 -17.057 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.099 -19.792 -18.685 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.669 -21.380 -17.824 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.096 -21.243 -16.102 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.475 -21.806 -16.575 1.00 20.12 H new ATOM 530 N PHE A 36 11.835 -17.317 -15.376 1.00 54.32 N ATOM 531 CA PHE A 36 11.521 -15.892 -15.405 1.00 23.33 C ATOM 532 C PHE A 36 11.652 -15.249 -14.019 1.00 20.31 C ATOM 533 O PHE A 36 11.419 -14.048 -13.863 1.00 11.01 O ATOM 534 CB PHE A 36 10.095 -15.696 -15.937 1.00 71.31 C ATOM 535 CG PHE A 36 9.820 -16.473 -17.200 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.547 -16.225 -18.353 1.00 72.31 C ATOM 537 CD2 PHE A 36 8.836 -17.451 -17.230 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.302 -16.938 -19.510 1.00 4.13 C ATOM 539 CE2 PHE A 36 8.586 -18.167 -18.385 1.00 35.02 C ATOM 540 CZ PHE A 36 9.319 -17.908 -19.527 1.00 61.34 C ATOM 0 H PHE A 36 11.014 -17.922 -15.371 1.00 54.32 H new ATOM 0 HA PHE A 36 12.238 -15.402 -16.063 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.383 -15.999 -15.169 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.927 -14.636 -16.127 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.314 -15.465 -18.347 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.259 -17.655 -16.340 1.00 21.12 H new ATOM 0 HE1 PHE A 36 10.879 -16.737 -20.401 1.00 4.13 H new ATOM 0 HE2 PHE A 36 7.819 -18.927 -18.395 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.124 -18.464 -20.432 1.00 61.34 H new ATOM 550 N ALA A 37 12.023 -16.041 -13.014 1.00 31.31 N ATOM 551 CA ALA A 37 12.138 -15.539 -11.646 1.00 2.32 C ATOM 552 C ALA A 37 13.320 -16.177 -10.919 1.00 65.11 C ATOM 553 O ALA A 37 13.852 -17.203 -11.354 1.00 71.31 O ATOM 554 CB ALA A 37 10.842 -15.791 -10.881 1.00 32.12 C ATOM 0 H ALA A 37 12.248 -17.030 -13.121 1.00 31.31 H new ATOM 0 HA ALA A 37 12.317 -14.465 -11.694 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.941 -15.413 -9.864 1.00 32.12 H new ATOM 0 HB2 ALA A 37 10.019 -15.279 -11.380 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.639 -16.862 -10.852 1.00 32.12 H new ATOM 560 N ASP A 38 13.727 -15.560 -9.812 1.00 62.40 N ATOM 561 CA ASP A 38 14.835 -16.067 -9.004 1.00 71.51 C ATOM 562 C ASP A 38 14.304 -16.954 -7.888 1.00 32.04 C ATOM 563 O ASP A 38 13.173 -16.775 -7.429 1.00 55.21 O ATOM 564 CB ASP A 38 15.649 -14.912 -8.407 1.00 73.44 C ATOM 565 CG ASP A 38 16.279 -14.024 -9.468 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.360 -14.374 -9.986 1.00 71.03 O ATOM 567 OD2 ASP A 38 15.698 -12.965 -9.790 1.00 12.15 O ATOM 0 H ASP A 38 13.304 -14.704 -9.452 1.00 62.40 H new ATOM 0 HA ASP A 38 15.488 -16.653 -9.650 1.00 71.51 H new ATOM 0 HB2 ASP A 38 15.001 -14.308 -7.772 1.00 73.44 H new ATOM 0 HB3 ASP A 38 16.433 -15.318 -7.768 1.00 73.44 H new ATOM 572 N VAL A 39 15.130 -17.902 -7.454 1.00 54.22 N ATOM 573 CA VAL A 39 14.754 -18.864 -6.421 1.00 43.22 C ATOM 574 C VAL A 39 14.350 -18.158 -5.119 1.00 15.13 C ATOM 575 O VAL A 39 15.122 -17.365 -4.573 1.00 15.20 O ATOM 576 CB VAL A 39 15.926 -19.837 -6.135 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.552 -20.854 -5.057 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.368 -20.537 -7.420 1.00 12.12 C ATOM 0 H VAL A 39 16.079 -18.025 -7.808 1.00 54.22 H new ATOM 0 HA VAL A 39 13.896 -19.425 -6.793 1.00 43.22 H new ATOM 0 HB VAL A 39 16.765 -19.253 -5.758 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.395 -21.522 -4.879 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.303 -20.331 -4.134 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.692 -21.435 -5.388 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.192 -21.216 -7.200 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.532 -21.102 -7.832 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.696 -19.793 -8.146 1.00 12.12 H new ATOM 588 N PRO A 40 13.126 -18.427 -4.615 1.00 15.15 N ATOM 589 CA PRO A 40 12.629 -17.823 -3.374 1.00 14.42 C ATOM 590 C PRO A 40 13.432 -18.260 -2.144 1.00 75.04 C ATOM 591 O PRO A 40 13.662 -19.457 -1.919 1.00 54.23 O ATOM 592 CB PRO A 40 11.172 -18.302 -3.285 1.00 2.52 C ATOM 593 CG PRO A 40 11.098 -19.512 -4.155 1.00 3.34 C ATOM 594 CD PRO A 40 12.135 -19.329 -5.230 1.00 13.40 C ATOM 0 HA PRO A 40 12.721 -16.737 -3.390 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.899 -18.540 -2.257 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.483 -17.530 -3.627 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.292 -20.417 -3.579 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.104 -19.618 -4.589 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.584 -20.279 -5.518 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.704 -18.894 -6.132 1.00 13.40 H new ATOM 602 N ALA A 41 13.852 -17.270 -1.356 1.00 33.41 N ATOM 603 CA ALA A 41 14.652 -17.506 -0.159 1.00 52.11 C ATOM 604 C ALA A 41 14.012 -18.570 0.731 1.00 43.14 C ATOM 605 O ALA A 41 12.826 -18.482 1.072 1.00 23.12 O ATOM 606 CB ALA A 41 14.836 -16.203 0.614 1.00 52.40 C ATOM 0 H ALA A 41 13.647 -16.286 -1.530 1.00 33.41 H new ATOM 0 HA ALA A 41 15.630 -17.874 -0.469 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.434 -16.390 1.506 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.344 -15.474 -0.017 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.861 -15.813 0.907 1.00 52.40 H new ATOM 612 N GLY A 42 14.800 -19.570 1.099 1.00 10.21 N ATOM 613 CA GLY A 42 14.311 -20.651 1.932 1.00 25.41 C ATOM 614 C GLY A 42 14.173 -21.945 1.156 1.00 61.12 C ATOM 615 O GLY A 42 14.295 -23.035 1.725 1.00 34.40 O ATOM 0 H GLY A 42 15.781 -19.652 0.832 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.993 -20.801 2.769 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.344 -20.376 2.353 1.00 25.41 H new ATOM 619 N TRP A 43 13.937 -21.829 -0.152 1.00 42.44 N ATOM 620 CA TRP A 43 13.742 -22.997 -1.003 1.00 35.33 C ATOM 621 C TRP A 43 15.058 -23.385 -1.675 1.00 5.14 C ATOM 622 O TRP A 43 15.790 -22.520 -2.161 1.00 44.43 O ATOM 623 CB TRP A 43 12.670 -22.703 -2.061 1.00 0.31 C ATOM 624 CG TRP A 43 11.350 -22.284 -1.474 1.00 11.10 C ATOM 625 CD1 TRP A 43 11.039 -21.060 -0.950 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.168 -23.084 -1.354 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.738 -21.050 -0.517 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.182 -22.278 -0.752 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.844 -24.399 -1.699 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.898 -22.745 -0.486 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.569 -24.861 -1.434 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.609 -24.036 -0.835 1.00 1.41 C ATOM 0 H TRP A 43 13.877 -20.937 -0.642 1.00 42.44 H new ATOM 0 HA TRP A 43 13.407 -23.831 -0.387 1.00 35.33 H new ATOM 0 HB2 TRP A 43 13.030 -21.916 -2.724 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.521 -23.592 -2.673 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.719 -20.223 -0.886 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.262 -20.256 -0.089 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.577 -25.042 -2.164 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.157 -22.112 -0.021 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.308 -25.876 -1.693 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.620 -24.427 -0.645 1.00 1.41 H new ATOM 643 N ARG A 44 15.362 -24.678 -1.686 1.00 11.32 N ATOM 644 CA ARG A 44 16.586 -25.178 -2.309 1.00 5.43 C ATOM 645 C ARG A 44 16.254 -25.802 -3.662 1.00 3.31 C ATOM 646 O ARG A 44 15.208 -26.440 -3.817 1.00 13.14 O ATOM 647 CB ARG A 44 17.291 -26.197 -1.392 1.00 25.21 C ATOM 648 CG ARG A 44 16.600 -27.563 -1.292 1.00 12.21 C ATOM 649 CD ARG A 44 17.316 -28.498 -0.318 1.00 42.25 C ATOM 650 NE ARG A 44 17.068 -28.148 1.087 1.00 33.10 N ATOM 651 CZ ARG A 44 17.922 -27.471 1.859 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.069 -27.026 1.359 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.628 -27.240 3.131 1.00 70.20 N ATOM 0 H ARG A 44 14.777 -25.402 -1.270 1.00 11.32 H new ATOM 0 HA ARG A 44 17.271 -24.344 -2.463 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.308 -26.346 -1.754 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.368 -25.771 -0.392 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.568 -27.424 -0.969 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.566 -28.025 -2.279 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.989 -29.522 -0.497 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.388 -28.467 -0.512 1.00 42.25 H new ATOM 0 HE ARG A 44 16.183 -28.442 1.501 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.301 -27.201 0.381 1.00 51.22 H new ATOM 0 HH12 ARG A 44 19.718 -26.509 1.953 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.749 -27.579 3.521 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.281 -26.723 3.720 1.00 70.20 H new ATOM 667 N VAL A 45 17.137 -25.609 -4.639 1.00 33.52 N ATOM 668 CA VAL A 45 16.921 -26.130 -5.986 1.00 3.11 C ATOM 669 C VAL A 45 17.266 -27.612 -6.049 1.00 0.20 C ATOM 670 O VAL A 45 18.431 -27.989 -5.920 1.00 14.01 O ATOM 671 CB VAL A 45 17.773 -25.386 -7.042 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.428 -25.887 -8.445 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.588 -23.873 -6.940 1.00 40.23 C ATOM 0 H VAL A 45 18.010 -25.095 -4.522 1.00 33.52 H new ATOM 0 HA VAL A 45 15.866 -25.975 -6.213 1.00 3.11 H new ATOM 0 HB VAL A 45 18.824 -25.599 -6.845 1.00 42.52 H new ATOM 0 HG11 VAL A 45 18.033 -25.357 -9.180 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.632 -26.956 -8.510 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.372 -25.706 -8.646 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.200 -23.380 -7.695 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.540 -23.623 -7.102 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.892 -23.535 -5.949 1.00 40.23 H new ATOM 683 N VAL A 46 16.260 -28.450 -6.246 1.00 33.24 N ATOM 684 CA VAL A 46 16.473 -29.889 -6.324 1.00 13.35 C ATOM 685 C VAL A 46 16.728 -30.308 -7.763 1.00 21.32 C ATOM 686 O VAL A 46 17.475 -31.250 -8.024 1.00 22.43 O ATOM 687 CB VAL A 46 15.260 -30.674 -5.761 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.776 -30.030 -4.475 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.117 -30.756 -6.770 1.00 11.10 C ATOM 0 H VAL A 46 15.288 -28.160 -6.355 1.00 33.24 H new ATOM 0 HA VAL A 46 17.346 -30.125 -5.716 1.00 13.35 H new ATOM 0 HB VAL A 46 15.591 -31.692 -5.556 1.00 43.02 H new ATOM 0 HG11 VAL A 46 13.924 -30.588 -4.087 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.580 -30.037 -3.739 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.476 -29.001 -4.674 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.288 -31.314 -6.336 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.784 -29.750 -7.025 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.463 -31.263 -7.671 1.00 11.10 H new ATOM 699 N PHE A 47 16.106 -29.596 -8.694 1.00 63.21 N ATOM 700 CA PHE A 47 16.225 -29.914 -10.111 1.00 72.55 C ATOM 701 C PHE A 47 16.376 -28.619 -10.902 1.00 11.21 C ATOM 702 O PHE A 47 15.575 -27.704 -10.737 1.00 10.30 O ATOM 703 CB PHE A 47 14.974 -30.695 -10.562 1.00 21.25 C ATOM 704 CG PHE A 47 15.088 -31.417 -11.889 1.00 31.24 C ATOM 705 CD1 PHE A 47 16.224 -31.315 -12.683 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.037 -32.209 -12.335 1.00 35.11 C ATOM 707 CE1 PHE A 47 16.305 -31.986 -13.889 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.117 -32.881 -13.541 1.00 61.52 C ATOM 709 CZ PHE A 47 15.252 -32.770 -14.318 1.00 51.14 C ATOM 0 H PHE A 47 15.512 -28.792 -8.492 1.00 63.21 H new ATOM 0 HA PHE A 47 17.103 -30.535 -10.289 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.729 -31.427 -9.792 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.136 -30.000 -10.619 1.00 21.25 H new ATOM 0 HD1 PHE A 47 17.052 -30.705 -12.354 1.00 33.42 H new ATOM 0 HD2 PHE A 47 13.146 -32.301 -11.732 1.00 35.11 H new ATOM 0 HE1 PHE A 47 17.193 -31.897 -14.497 1.00 40.53 H new ATOM 0 HE2 PHE A 47 13.292 -33.492 -13.875 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.317 -33.295 -15.260 1.00 51.14 H new ATOM 719 N GLY A 48 17.417 -28.544 -11.728 1.00 65.51 N ATOM 720 CA GLY A 48 17.651 -27.361 -12.540 1.00 3.32 C ATOM 721 C GLY A 48 16.591 -27.180 -13.608 1.00 73.14 C ATOM 722 O GLY A 48 15.737 -28.051 -13.792 1.00 32.53 O ATOM 0 H GLY A 48 18.106 -29.286 -11.850 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.672 -26.480 -11.898 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.631 -27.434 -13.012 1.00 3.32 H new ATOM 726 N GLU A 49 16.653 -26.058 -14.322 1.00 43.12 N ATOM 727 CA GLU A 49 15.655 -25.746 -15.346 1.00 43.14 C ATOM 728 C GLU A 49 15.549 -26.869 -16.386 1.00 60.45 C ATOM 729 O GLU A 49 16.468 -27.103 -17.168 1.00 2.22 O ATOM 730 CB GLU A 49 15.924 -24.377 -16.017 1.00 51.44 C ATOM 731 CG GLU A 49 17.391 -23.929 -16.070 1.00 44.04 C ATOM 732 CD GLU A 49 18.274 -24.795 -16.956 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.112 -24.739 -18.192 1.00 63.23 O ATOM 734 OE2 GLU A 49 19.142 -25.521 -16.421 1.00 54.24 O ATOM 0 H GLU A 49 17.380 -25.351 -14.212 1.00 43.12 H new ATOM 0 HA GLU A 49 14.691 -25.671 -14.842 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.539 -24.413 -17.036 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.352 -23.616 -15.486 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.433 -22.900 -16.428 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.797 -23.931 -15.058 1.00 44.04 H new ATOM 741 N ALA A 50 14.417 -27.565 -16.368 1.00 15.04 N ATOM 742 CA ALA A 50 14.145 -28.661 -17.293 1.00 15.21 C ATOM 743 C ALA A 50 12.706 -28.564 -17.794 1.00 3.12 C ATOM 744 O ALA A 50 11.904 -27.812 -17.235 1.00 24.11 O ATOM 745 CB ALA A 50 14.392 -30.004 -16.610 1.00 15.15 C ATOM 0 H ALA A 50 13.659 -27.385 -15.709 1.00 15.04 H new ATOM 0 HA ALA A 50 14.819 -28.587 -18.147 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.185 -30.812 -17.311 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.431 -30.062 -16.286 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.736 -30.098 -15.744 1.00 15.15 H new ATOM 751 N SER A 51 12.378 -29.309 -18.844 1.00 24.24 N ATOM 752 CA SER A 51 11.045 -29.250 -19.438 1.00 52.43 C ATOM 753 C SER A 51 9.973 -29.702 -18.438 1.00 62.51 C ATOM 754 O SER A 51 10.283 -30.325 -17.414 1.00 55.12 O ATOM 755 CB SER A 51 10.983 -30.105 -20.709 1.00 22.31 C ATOM 756 OG SER A 51 9.757 -29.911 -21.395 1.00 22.35 O ATOM 0 H SER A 51 13.015 -29.961 -19.302 1.00 24.24 H new ATOM 0 HA SER A 51 10.843 -28.213 -19.705 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.815 -29.848 -21.365 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.095 -31.158 -20.449 1.00 22.31 H new ATOM 0 HG SER A 51 9.743 -30.466 -22.203 1.00 22.35 H new ATOM 762 N ARG A 52 8.716 -29.387 -18.753 1.00 22.34 N ATOM 763 CA ARG A 52 7.581 -29.662 -17.868 1.00 33.32 C ATOM 764 C ARG A 52 7.573 -31.114 -17.382 1.00 54.14 C ATOM 765 O ARG A 52 7.508 -31.367 -16.180 1.00 52.31 O ATOM 766 CB ARG A 52 6.261 -29.352 -18.591 1.00 3.52 C ATOM 767 CG ARG A 52 5.012 -29.787 -17.823 1.00 42.23 C ATOM 768 CD ARG A 52 4.762 -28.933 -16.580 1.00 23.53 C ATOM 769 NE ARG A 52 3.940 -27.756 -16.870 1.00 22.00 N ATOM 770 CZ ARG A 52 3.614 -26.827 -15.968 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.128 -26.867 -14.747 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.777 -25.854 -16.288 1.00 1.50 N ATOM 0 H ARG A 52 8.455 -28.934 -19.629 1.00 22.34 H new ATOM 0 HA ARG A 52 7.684 -29.018 -16.995 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.205 -28.280 -18.778 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.267 -29.845 -19.563 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.145 -29.727 -18.481 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.116 -30.831 -17.528 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.270 -29.539 -15.819 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.717 -28.613 -16.164 1.00 23.53 H new ATOM 0 HE ARG A 52 3.594 -27.638 -17.822 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.777 -27.611 -14.491 1.00 61.40 H new ATOM 0 HH12 ARG A 52 3.874 -26.154 -14.063 1.00 61.40 H new ATOM 0 HH21 ARG A 52 2.379 -25.812 -17.226 1.00 1.50 H new ATOM 0 HH22 ARG A 52 2.530 -25.146 -15.597 1.00 1.50 H new ATOM 786 N ALA A 53 7.651 -32.056 -18.321 1.00 30.50 N ATOM 787 CA ALA A 53 7.505 -33.480 -18.006 1.00 22.15 C ATOM 788 C ALA A 53 8.547 -33.941 -16.990 1.00 62.54 C ATOM 789 O ALA A 53 8.203 -34.566 -15.984 1.00 54.12 O ATOM 790 CB ALA A 53 7.589 -34.317 -19.277 1.00 32.44 C ATOM 0 H ALA A 53 7.815 -31.860 -19.309 1.00 30.50 H new ATOM 0 HA ALA A 53 6.522 -33.621 -17.556 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.479 -35.372 -19.026 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.793 -34.022 -19.960 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.555 -34.157 -19.755 1.00 32.44 H new ATOM 796 N SER A 54 9.812 -33.614 -17.251 1.00 73.43 N ATOM 797 CA SER A 54 10.904 -33.990 -16.357 1.00 14.52 C ATOM 798 C SER A 54 10.625 -33.484 -14.942 1.00 44.42 C ATOM 799 O SER A 54 10.731 -34.225 -13.960 1.00 24.13 O ATOM 800 CB SER A 54 12.227 -33.404 -16.870 1.00 35.32 C ATOM 801 OG SER A 54 12.405 -33.671 -18.252 1.00 32.13 O ATOM 0 H SER A 54 10.105 -33.089 -18.075 1.00 73.43 H new ATOM 0 HA SER A 54 10.981 -35.077 -16.334 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.241 -32.327 -16.700 1.00 35.32 H new ATOM 0 HB3 SER A 54 13.058 -33.827 -16.305 1.00 35.32 H new ATOM 0 HG SER A 54 13.254 -33.285 -18.553 1.00 32.13 H new ATOM 807 N CYS A 55 10.237 -32.216 -14.863 1.00 64.42 N ATOM 808 CA CYS A 55 9.950 -31.568 -13.596 1.00 0.12 C ATOM 809 C CYS A 55 8.787 -32.255 -12.879 1.00 61.34 C ATOM 810 O CYS A 55 8.894 -32.597 -11.704 1.00 2.11 O ATOM 811 CB CYS A 55 9.639 -30.088 -13.832 1.00 24.25 C ATOM 812 SG CYS A 55 11.003 -29.163 -14.573 1.00 34.22 S ATOM 0 H CYS A 55 10.114 -31.612 -15.676 1.00 64.42 H new ATOM 0 HA CYS A 55 10.828 -31.650 -12.956 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.765 -30.009 -14.479 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.374 -29.626 -12.881 1.00 24.25 H new ATOM 0 HG CYS A 55 11.187 -28.058 -13.913 1.00 34.22 H new ATOM 818 N VAL A 56 7.690 -32.476 -13.598 1.00 30.54 N ATOM 819 CA VAL A 56 6.497 -33.092 -13.018 1.00 40.14 C ATOM 820 C VAL A 56 6.814 -34.482 -12.475 1.00 14.44 C ATOM 821 O VAL A 56 6.415 -34.831 -11.360 1.00 25.45 O ATOM 822 CB VAL A 56 5.342 -33.190 -14.045 1.00 40.34 C ATOM 823 CG1 VAL A 56 4.151 -33.950 -13.464 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.913 -31.802 -14.505 1.00 22.04 C ATOM 0 H VAL A 56 7.601 -32.238 -14.586 1.00 30.54 H new ATOM 0 HA VAL A 56 6.174 -32.449 -12.200 1.00 40.14 H new ATOM 0 HB VAL A 56 5.709 -33.745 -14.908 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.356 -34.003 -14.207 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.461 -34.959 -13.192 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.785 -33.431 -12.578 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.101 -31.893 -15.226 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.573 -31.223 -13.646 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.758 -31.296 -14.972 1.00 22.04 H new ATOM 834 N GLU A 57 7.551 -35.261 -13.258 1.00 20.53 N ATOM 835 CA GLU A 57 7.920 -36.612 -12.865 1.00 63.13 C ATOM 836 C GLU A 57 8.760 -36.575 -11.592 1.00 50.11 C ATOM 837 O GLU A 57 8.499 -37.309 -10.636 1.00 23.30 O ATOM 838 CB GLU A 57 8.708 -37.297 -13.988 1.00 41.24 C ATOM 839 CG GLU A 57 9.095 -38.741 -13.683 1.00 22.23 C ATOM 840 CD GLU A 57 10.000 -39.340 -14.743 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.501 -39.678 -15.837 1.00 62.23 O ATOM 842 OE2 GLU A 57 11.220 -39.467 -14.492 1.00 2.33 O ATOM 0 H GLU A 57 7.905 -34.977 -14.172 1.00 20.53 H new ATOM 0 HA GLU A 57 7.009 -37.181 -12.676 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.112 -37.276 -14.901 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.613 -36.723 -14.185 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.597 -38.782 -12.717 1.00 22.23 H new ATOM 0 HG3 GLU A 57 8.192 -39.345 -13.599 1.00 22.23 H new ATOM 849 N TYR A 58 9.757 -35.695 -11.590 1.00 31.40 N ATOM 850 CA TYR A 58 10.673 -35.569 -10.463 1.00 21.01 C ATOM 851 C TYR A 58 9.909 -35.167 -9.197 1.00 34.14 C ATOM 852 O TYR A 58 10.113 -35.745 -8.128 1.00 14.54 O ATOM 853 CB TYR A 58 11.764 -34.542 -10.795 1.00 21.12 C ATOM 854 CG TYR A 58 12.964 -34.589 -9.866 1.00 75.13 C ATOM 855 CD1 TYR A 58 14.054 -35.408 -10.146 1.00 72.45 C ATOM 856 CD2 TYR A 58 13.008 -33.816 -8.713 1.00 60.21 C ATOM 857 CE1 TYR A 58 15.152 -35.450 -9.306 1.00 61.43 C ATOM 858 CE2 TYR A 58 14.101 -33.853 -7.872 1.00 50.22 C ATOM 859 CZ TYR A 58 15.171 -34.671 -8.168 1.00 32.20 C ATOM 860 OH TYR A 58 16.263 -34.704 -7.328 1.00 3.54 O ATOM 0 H TYR A 58 9.951 -35.056 -12.361 1.00 31.40 H new ATOM 0 HA TYR A 58 11.147 -36.533 -10.277 1.00 21.01 H new ATOM 0 HB2 TYR A 58 12.103 -34.706 -11.818 1.00 21.12 H new ATOM 0 HB3 TYR A 58 11.330 -33.543 -10.760 1.00 21.12 H new ATOM 0 HD1 TYR A 58 14.042 -36.021 -11.035 1.00 72.45 H new ATOM 0 HD2 TYR A 58 12.173 -33.175 -8.471 1.00 60.21 H new ATOM 0 HE1 TYR A 58 15.990 -36.090 -9.540 1.00 61.43 H new ATOM 0 HE2 TYR A 58 14.119 -33.241 -6.982 1.00 50.22 H new ATOM 0 HH TYR A 58 16.114 -34.096 -6.574 1.00 3.54 H new ATOM 870 N VAL A 59 9.025 -34.178 -9.333 1.00 73.44 N ATOM 871 CA VAL A 59 8.168 -33.743 -8.230 1.00 43.10 C ATOM 872 C VAL A 59 7.302 -34.893 -7.704 1.00 65.21 C ATOM 873 O VAL A 59 7.131 -35.042 -6.490 1.00 73.20 O ATOM 874 CB VAL A 59 7.243 -32.567 -8.655 1.00 52.21 C ATOM 875 CG1 VAL A 59 6.280 -32.183 -7.528 1.00 2.35 C ATOM 876 CG2 VAL A 59 8.065 -31.356 -9.087 1.00 61.22 C ATOM 0 H VAL A 59 8.884 -33.661 -10.201 1.00 73.44 H new ATOM 0 HA VAL A 59 8.834 -33.405 -7.436 1.00 43.10 H new ATOM 0 HB VAL A 59 6.652 -32.905 -9.506 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.647 -31.358 -7.856 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.657 -33.040 -7.274 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.850 -31.876 -6.651 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.395 -30.547 -9.379 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.691 -31.027 -8.258 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.696 -31.628 -9.933 1.00 61.22 H new