USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=8 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 30 HIS : no HE2:sc= 0.369 K(o=0.92,f=-0.87) USER MOD Set 1.2: A 58 TYR OH : rot -145:sc= 0.548 USER MOD Set 2.1: A 19 MET CE :methyl 168:sc= -0.81 (180deg=-1.04) USER MOD Set 2.2: A 51 SER OG : rot 180:sc= -0.196 USER MOD Set 3.1: A 25 ASN : amide:sc= 1.03 K(o=1.8,f=-2.6!) USER MOD Set 3.2: A 29 GLN : amide:sc= 0.782 K(o=1.8,f=-4.7) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0933 USER MOD Single : A 35 THR OG1 : rot -91:sc= 0.00868 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 67:sc= 0.643 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.582 -23.564 -21.443 1.00 22.32 N ATOM 240 CA GLY A 18 9.355 -22.968 -20.370 1.00 55.12 C ATOM 241 C GLY A 18 10.107 -24.013 -19.570 1.00 21.01 C ATOM 242 O GLY A 18 9.513 -24.986 -19.105 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.062 -22.251 -20.787 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.690 -22.413 -19.708 1.00 55.12 H new ATOM 246 N MET A 19 11.414 -23.820 -19.414 1.00 71.05 N ATOM 247 CA MET A 19 12.234 -24.733 -18.626 1.00 33.54 C ATOM 248 C MET A 19 12.110 -24.354 -17.154 1.00 63.41 C ATOM 249 O MET A 19 12.306 -23.189 -16.793 1.00 61.02 O ATOM 250 CB MET A 19 13.702 -24.670 -19.073 1.00 64.03 C ATOM 251 CG MET A 19 13.888 -24.714 -20.588 1.00 15.00 C ATOM 252 SD MET A 19 13.371 -26.276 -21.333 1.00 45.42 S ATOM 253 CE MET A 19 14.666 -27.373 -20.759 1.00 24.42 C ATOM 0 H MET A 19 11.927 -23.039 -19.823 1.00 71.05 H new ATOM 0 HA MET A 19 11.885 -25.755 -18.775 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.150 -23.754 -18.688 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.244 -25.503 -18.625 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.321 -23.900 -21.039 1.00 15.00 H new ATOM 0 HG3 MET A 19 14.938 -24.539 -20.822 1.00 15.00 H new ATOM 0 HE1 MET A 19 14.380 -28.407 -20.953 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.593 -27.148 -21.286 1.00 24.42 H new ATOM 0 HE3 MET A 19 14.814 -27.232 -19.688 1.00 24.42 H new ATOM 263 N PHE A 20 11.778 -25.320 -16.307 1.00 61.25 N ATOM 264 CA PHE A 20 11.488 -25.038 -14.903 1.00 32.04 C ATOM 265 C PHE A 20 12.444 -25.800 -13.989 1.00 71.52 C ATOM 266 O PHE A 20 13.027 -26.807 -14.390 1.00 70.12 O ATOM 267 CB PHE A 20 10.038 -25.428 -14.560 1.00 3.13 C ATOM 268 CG PHE A 20 8.981 -24.856 -15.483 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.070 -23.557 -15.965 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.891 -25.628 -15.868 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.098 -23.041 -16.806 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.919 -25.115 -16.705 1.00 71.41 C ATOM 273 CZ PHE A 20 7.022 -23.821 -17.174 1.00 15.24 C ATOM 0 H PHE A 20 11.702 -26.304 -16.565 1.00 61.25 H new ATOM 0 HA PHE A 20 11.620 -23.968 -14.745 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.958 -26.515 -14.572 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.823 -25.104 -13.542 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.909 -22.940 -15.680 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.803 -26.642 -15.508 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.183 -22.029 -17.173 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.077 -25.727 -16.993 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.262 -23.420 -17.828 1.00 15.24 H new ATOM 283 N PHE A 21 12.606 -25.308 -12.766 1.00 10.12 N ATOM 284 CA PHE A 21 13.356 -26.023 -11.736 1.00 12.01 C ATOM 285 C PHE A 21 12.431 -26.403 -10.587 1.00 31.14 C ATOM 286 O PHE A 21 11.463 -25.694 -10.302 1.00 62.34 O ATOM 287 CB PHE A 21 14.548 -25.203 -11.209 1.00 11.41 C ATOM 288 CG PHE A 21 14.408 -23.712 -11.336 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.832 -23.072 -12.486 1.00 12.25 C ATOM 290 CD2 PHE A 21 13.879 -22.950 -10.304 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.727 -21.702 -12.610 1.00 70.43 C ATOM 292 CE2 PHE A 21 13.774 -21.579 -10.423 1.00 22.23 C ATOM 293 CZ PHE A 21 14.199 -20.953 -11.577 1.00 73.54 C ATOM 0 H PHE A 21 12.226 -24.412 -12.461 1.00 10.12 H new ATOM 0 HA PHE A 21 13.761 -26.926 -12.194 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.701 -25.449 -10.158 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.446 -25.514 -11.743 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.250 -23.651 -13.296 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.546 -23.435 -9.398 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.058 -21.215 -13.515 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.359 -20.997 -9.614 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.119 -19.880 -11.672 1.00 73.54 H new ATOM 303 N VAL A 22 12.724 -27.518 -9.928 1.00 32.43 N ATOM 304 CA VAL A 22 11.917 -27.975 -8.810 1.00 52.22 C ATOM 305 C VAL A 22 12.679 -27.721 -7.513 1.00 31.51 C ATOM 306 O VAL A 22 13.860 -28.073 -7.397 1.00 75.34 O ATOM 307 CB VAL A 22 11.542 -29.476 -8.926 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.537 -29.857 -7.838 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.988 -29.798 -10.319 1.00 1.01 C ATOM 0 H VAL A 22 13.516 -28.121 -10.151 1.00 32.43 H new ATOM 0 HA VAL A 22 10.982 -27.416 -8.817 1.00 52.22 H new ATOM 0 HB VAL A 22 12.446 -30.068 -8.784 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.283 -30.913 -7.931 1.00 24.52 H new ATOM 0 HG12 VAL A 22 10.976 -29.675 -6.857 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.635 -29.255 -7.949 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.733 -30.856 -10.373 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.096 -29.200 -10.503 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.741 -29.567 -11.072 1.00 1.01 H new ATOM 319 N LEU A 23 12.004 -27.091 -6.559 1.00 13.42 N ATOM 320 CA LEU A 23 12.628 -26.641 -5.315 1.00 60.42 C ATOM 321 C LEU A 23 12.182 -27.508 -4.137 1.00 65.53 C ATOM 322 O LEU A 23 11.301 -28.363 -4.283 1.00 63.14 O ATOM 323 CB LEU A 23 12.234 -25.180 -5.043 1.00 73.02 C ATOM 324 CG LEU A 23 12.423 -24.214 -6.223 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.848 -22.838 -5.895 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.891 -24.104 -6.608 1.00 32.23 C ATOM 0 H LEU A 23 11.009 -26.876 -6.623 1.00 13.42 H new ATOM 0 HA LEU A 23 13.709 -26.725 -5.422 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.188 -25.155 -4.739 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.820 -24.815 -4.199 1.00 73.02 H new ATOM 0 HG LEU A 23 11.879 -24.617 -7.077 1.00 31.12 H new ATOM 0 HD11 LEU A 23 11.993 -22.171 -6.745 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.783 -22.930 -5.684 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.357 -22.430 -5.022 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.997 -23.414 -7.445 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.463 -23.733 -5.758 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.266 -25.086 -6.897 1.00 32.23 H new ATOM 338 N ILE A 24 12.785 -27.275 -2.971 1.00 4.03 N ATOM 339 CA ILE A 24 12.344 -27.912 -1.733 1.00 14.44 C ATOM 340 C ILE A 24 12.564 -26.990 -0.537 1.00 20.22 C ATOM 341 O ILE A 24 13.493 -26.169 -0.526 1.00 63.42 O ATOM 342 CB ILE A 24 13.067 -29.260 -1.452 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.346 -30.032 -0.328 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.527 -29.024 -1.076 1.00 63.03 C ATOM 345 CD1 ILE A 24 13.074 -31.279 0.133 1.00 72.04 C ATOM 0 H ILE A 24 13.582 -26.648 -2.859 1.00 4.03 H new ATOM 0 HA ILE A 24 11.282 -28.114 -1.869 1.00 14.44 H new ATOM 0 HB ILE A 24 13.039 -29.857 -2.363 1.00 41.31 H new ATOM 0 HG12 ILE A 24 12.210 -29.367 0.525 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.351 -30.312 -0.675 1.00 51.34 H new ATOM 0 HG21 ILE A 24 15.012 -29.981 -0.884 1.00 63.03 H new ATOM 0 HG22 ILE A 24 15.036 -28.517 -1.895 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.577 -28.406 -0.180 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.501 -31.763 0.924 1.00 72.04 H new ATOM 0 HD12 ILE A 24 13.186 -31.966 -0.706 1.00 72.04 H new ATOM 0 HD13 ILE A 24 14.059 -31.006 0.513 1.00 72.04 H new ATOM 357 N ASN A 25 11.683 -27.125 0.447 1.00 75.55 N ATOM 358 CA ASN A 25 11.847 -26.500 1.755 1.00 14.42 C ATOM 359 C ASN A 25 11.938 -27.605 2.804 1.00 33.01 C ATOM 360 O ASN A 25 11.379 -28.694 2.601 1.00 70.04 O ATOM 361 CB ASN A 25 10.667 -25.574 2.074 1.00 41.24 C ATOM 362 CG ASN A 25 10.843 -24.824 3.382 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.959 -24.511 3.793 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.736 -24.535 4.049 1.00 44.54 N ATOM 0 H ASN A 25 10.828 -27.675 0.360 1.00 75.55 H new ATOM 0 HA ASN A 25 12.754 -25.895 1.756 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.545 -24.856 1.263 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.751 -26.163 2.119 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.791 -24.036 4.937 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.828 -24.812 3.675 1.00 44.54 H new ATOM 371 N ASP A 26 12.582 -27.295 3.931 1.00 0.51 N ATOM 372 CA ASP A 26 12.986 -28.299 4.938 1.00 41.45 C ATOM 373 C ASP A 26 11.842 -29.234 5.319 1.00 23.42 C ATOM 374 O ASP A 26 12.064 -30.396 5.664 1.00 60.33 O ATOM 375 CB ASP A 26 13.522 -27.618 6.205 1.00 15.32 C ATOM 376 CG ASP A 26 14.760 -26.774 5.945 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.856 -27.351 5.774 1.00 61.30 O ATOM 378 OD2 ASP A 26 14.643 -25.532 5.918 1.00 61.45 O ATOM 0 H ASP A 26 12.842 -26.340 4.179 1.00 0.51 H new ATOM 0 HA ASP A 26 13.774 -28.895 4.478 1.00 41.45 H new ATOM 0 HB2 ASP A 26 12.741 -26.987 6.630 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.757 -28.379 6.949 1.00 15.32 H new ATOM 383 N GLU A 27 10.624 -28.725 5.252 1.00 22.54 N ATOM 384 CA GLU A 27 9.430 -29.518 5.520 1.00 61.02 C ATOM 385 C GLU A 27 9.117 -30.455 4.339 1.00 61.13 C ATOM 386 O GLU A 27 7.956 -30.794 4.098 1.00 71.33 O ATOM 387 CB GLU A 27 8.236 -28.588 5.787 1.00 25.02 C ATOM 388 CG GLU A 27 8.413 -27.644 6.976 1.00 4.32 C ATOM 389 CD GLU A 27 9.086 -26.329 6.606 1.00 34.53 C ATOM 390 OE1 GLU A 27 10.322 -26.304 6.454 1.00 73.21 O ATOM 391 OE2 GLU A 27 8.374 -25.311 6.466 1.00 24.01 O ATOM 0 H GLU A 27 10.432 -27.753 5.011 1.00 22.54 H new ATOM 0 HA GLU A 27 9.613 -30.131 6.402 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.050 -27.993 4.893 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.348 -29.198 5.954 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.437 -27.434 7.413 1.00 4.32 H new ATOM 0 HG3 GLU A 27 9.005 -28.144 7.743 1.00 4.32 H new ATOM 398 N GLU A 28 10.168 -30.900 3.639 1.00 74.33 N ATOM 399 CA GLU A 28 10.045 -31.716 2.433 1.00 5.20 C ATOM 400 C GLU A 28 9.067 -31.108 1.433 1.00 42.14 C ATOM 401 O GLU A 28 8.500 -31.812 0.589 1.00 30.30 O ATOM 402 CB GLU A 28 9.645 -33.146 2.807 1.00 11.13 C ATOM 403 CG GLU A 28 10.691 -33.843 3.666 1.00 44.12 C ATOM 404 CD GLU A 28 12.050 -33.918 2.983 1.00 45.01 C ATOM 405 OE1 GLU A 28 12.204 -34.710 2.027 1.00 15.51 O ATOM 406 OE2 GLU A 28 12.969 -33.176 3.390 1.00 33.23 O ATOM 0 H GLU A 28 11.134 -30.700 3.899 1.00 74.33 H new ATOM 0 HA GLU A 28 11.017 -31.744 1.941 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.696 -33.125 3.343 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.484 -33.724 1.897 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.792 -33.312 4.612 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.350 -34.851 3.902 1.00 44.12 H new ATOM 413 N GLN A 29 8.921 -29.787 1.486 1.00 64.21 N ATOM 414 CA GLN A 29 7.959 -29.104 0.629 1.00 51.25 C ATOM 415 C GLN A 29 8.552 -28.931 -0.761 1.00 33.51 C ATOM 416 O GLN A 29 9.546 -28.236 -0.926 1.00 74.21 O ATOM 417 CB GLN A 29 7.575 -27.739 1.216 1.00 71.23 C ATOM 418 CG GLN A 29 6.810 -27.820 2.535 1.00 15.21 C ATOM 419 CD GLN A 29 6.511 -26.450 3.123 1.00 15.23 C ATOM 420 OE1 GLN A 29 7.267 -25.500 2.926 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.413 -26.341 3.858 1.00 41.25 N ATOM 0 H GLN A 29 9.450 -29.174 2.106 1.00 64.21 H new ATOM 0 HA GLN A 29 7.055 -29.709 0.565 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.482 -27.154 1.370 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.967 -27.201 0.489 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.874 -28.355 2.375 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.390 -28.400 3.252 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.811 -27.152 3.999 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.170 -25.446 4.283 1.00 41.25 H new ATOM 430 N HIS A 30 7.940 -29.563 -1.751 1.00 71.42 N ATOM 431 CA HIS A 30 8.421 -29.490 -3.128 1.00 42.33 C ATOM 432 C HIS A 30 7.487 -28.622 -3.960 1.00 72.03 C ATOM 433 O HIS A 30 6.274 -28.623 -3.741 1.00 21.01 O ATOM 434 CB HIS A 30 8.537 -30.898 -3.733 1.00 50.11 C ATOM 435 CG HIS A 30 9.679 -31.705 -3.179 1.00 63.33 C ATOM 436 ND1 HIS A 30 9.588 -32.476 -2.035 1.00 62.20 N ATOM 437 CD2 HIS A 30 10.944 -31.872 -3.638 1.00 60.32 C ATOM 438 CE1 HIS A 30 10.744 -33.080 -1.823 1.00 74.33 C ATOM 439 NE2 HIS A 30 11.579 -32.730 -2.779 1.00 40.22 N ATOM 0 H HIS A 30 7.105 -30.136 -1.628 1.00 71.42 H new ATOM 0 HA HIS A 30 9.413 -29.037 -3.131 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.606 -31.436 -3.558 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.656 -30.811 -4.813 1.00 50.11 H new ATOM 0 HD1 HIS A 30 8.759 -32.565 -1.447 1.00 62.20 H new ATOM 0 HD2 HIS A 30 11.372 -31.414 -4.517 1.00 60.32 H new ATOM 0 HE1 HIS A 30 10.966 -33.748 -1.004 1.00 74.33 H new ATOM 448 N SER A 31 8.055 -27.894 -4.914 1.00 35.33 N ATOM 449 CA SER A 31 7.303 -26.953 -5.725 1.00 44.32 C ATOM 450 C SER A 31 8.037 -26.732 -7.039 1.00 41.34 C ATOM 451 O SER A 31 9.176 -27.180 -7.200 1.00 42.53 O ATOM 452 CB SER A 31 7.125 -25.623 -4.974 1.00 53.22 C ATOM 453 OG SER A 31 6.314 -24.719 -5.703 1.00 51.33 O ATOM 0 H SER A 31 9.048 -27.941 -5.144 1.00 35.33 H new ATOM 0 HA SER A 31 6.312 -27.359 -5.930 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.675 -25.812 -3.999 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.101 -25.173 -4.793 1.00 53.22 H new ATOM 0 HG SER A 31 6.219 -23.885 -5.198 1.00 51.33 H new ATOM 459 N LEU A 32 7.398 -26.034 -7.960 1.00 3.13 N ATOM 460 CA LEU A 32 7.939 -25.839 -9.294 1.00 2.12 C ATOM 461 C LEU A 32 8.049 -24.349 -9.590 1.00 23.13 C ATOM 462 O LEU A 32 7.094 -23.598 -9.390 1.00 0.03 O ATOM 463 CB LEU A 32 7.040 -26.544 -10.315 1.00 20.23 C ATOM 464 CG LEU A 32 7.562 -26.555 -11.760 1.00 74.50 C ATOM 465 CD1 LEU A 32 8.915 -27.250 -11.836 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.555 -27.227 -12.694 1.00 54.31 C ATOM 0 H LEU A 32 6.494 -25.588 -7.806 1.00 3.13 H new ATOM 0 HA LEU A 32 8.938 -26.271 -9.359 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.893 -27.575 -9.993 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.062 -26.064 -10.304 1.00 20.23 H new ATOM 0 HG LEU A 32 7.690 -25.522 -12.085 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.268 -27.248 -12.867 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.631 -26.722 -11.206 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.816 -28.278 -11.489 1.00 31.30 H new ATOM 0 HD21 LEU A 32 6.945 -27.224 -13.712 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.390 -28.255 -12.372 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.612 -26.682 -12.665 1.00 54.31 H new ATOM 478 N TRP A 33 9.218 -23.924 -10.058 1.00 3.12 N ATOM 479 CA TRP A 33 9.496 -22.508 -10.265 1.00 32.24 C ATOM 480 C TRP A 33 10.070 -22.276 -11.666 1.00 54.31 C ATOM 481 O TRP A 33 10.939 -23.028 -12.116 1.00 25.10 O ATOM 482 CB TRP A 33 10.483 -22.019 -9.196 1.00 63.34 C ATOM 483 CG TRP A 33 10.320 -20.569 -8.851 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.106 -19.528 -9.257 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.295 -20.000 -8.029 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.636 -18.352 -8.730 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.524 -18.613 -7.975 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.205 -20.531 -7.333 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.704 -17.749 -7.252 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.390 -19.674 -6.615 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.643 -18.297 -6.579 1.00 1.12 C ATOM 0 H TRP A 33 9.991 -24.543 -10.302 1.00 3.12 H new ATOM 0 HA TRP A 33 8.567 -21.945 -10.179 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.354 -22.616 -8.293 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.501 -22.189 -9.547 1.00 63.34 H new ATOM 0 HD1 TRP A 33 11.970 -19.618 -9.898 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.049 -17.431 -8.877 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.003 -21.592 -7.355 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 8.897 -16.687 -7.223 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.545 -20.073 -6.074 1.00 3.41 H new ATOM 0 HH2 TRP A 33 6.989 -17.654 -6.009 1.00 1.12 H new ATOM 502 N PRO A 34 9.583 -21.242 -12.384 1.00 25.13 N ATOM 503 CA PRO A 34 10.050 -20.932 -13.733 1.00 42.25 C ATOM 504 C PRO A 34 11.336 -20.101 -13.737 1.00 14.23 C ATOM 505 O PRO A 34 11.607 -19.346 -12.801 1.00 50.31 O ATOM 506 CB PRO A 34 8.881 -20.130 -14.312 1.00 31.40 C ATOM 507 CG PRO A 34 8.334 -19.392 -13.139 1.00 22.21 C ATOM 508 CD PRO A 34 8.527 -20.301 -11.944 1.00 51.42 C ATOM 0 HA PRO A 34 10.305 -21.827 -14.301 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.214 -19.447 -15.093 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.131 -20.783 -14.758 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.855 -18.445 -12.997 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.280 -19.157 -13.284 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.833 -19.741 -11.060 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.606 -20.825 -11.687 1.00 51.42 H new ATOM 516 N THR A 35 12.104 -20.227 -14.818 1.00 20.31 N ATOM 517 CA THR A 35 13.354 -19.487 -14.990 1.00 14.53 C ATOM 518 C THR A 35 13.106 -17.978 -15.078 1.00 24.53 C ATOM 519 O THR A 35 14.037 -17.175 -14.989 1.00 70.21 O ATOM 520 CB THR A 35 14.078 -19.955 -16.275 1.00 2.34 C ATOM 521 OG1 THR A 35 13.136 -20.020 -17.355 1.00 13.41 O ATOM 522 CG2 THR A 35 14.734 -21.321 -16.088 1.00 20.12 C ATOM 0 H THR A 35 11.878 -20.844 -15.598 1.00 20.31 H new ATOM 0 HA THR A 35 13.976 -19.687 -14.117 1.00 14.53 H new ATOM 0 HB THR A 35 14.864 -19.234 -16.501 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.751 -20.920 -17.400 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.232 -21.615 -17.012 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.466 -21.266 -15.283 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.972 -22.059 -15.836 1.00 20.12 H new ATOM 530 N PHE A 36 11.842 -17.605 -15.250 1.00 54.32 N ATOM 531 CA PHE A 36 11.460 -16.211 -15.456 1.00 23.33 C ATOM 532 C PHE A 36 11.358 -15.451 -14.132 1.00 20.31 C ATOM 533 O PHE A 36 11.187 -14.229 -14.124 1.00 11.01 O ATOM 534 CB PHE A 36 10.121 -16.150 -16.201 1.00 71.31 C ATOM 535 CG PHE A 36 10.070 -17.038 -17.423 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.809 -16.733 -18.554 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.287 -18.186 -17.432 1.00 72.31 C ATOM 538 CE1 PHE A 36 10.768 -17.548 -19.670 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.244 -19.005 -18.545 1.00 4.13 C ATOM 540 CZ PHE A 36 9.985 -18.686 -19.665 1.00 61.34 C ATOM 0 H PHE A 36 11.057 -18.256 -15.251 1.00 54.32 H new ATOM 0 HA PHE A 36 12.237 -15.732 -16.052 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.321 -16.438 -15.519 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.928 -15.120 -16.502 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.426 -15.846 -18.564 1.00 21.12 H new ATOM 0 HD2 PHE A 36 8.705 -18.442 -16.559 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.348 -17.295 -20.545 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.631 -19.894 -18.538 1.00 4.13 H new ATOM 0 HZ PHE A 36 9.953 -19.325 -20.535 1.00 61.34 H new ATOM 550 N ALA A 37 11.480 -16.166 -13.015 1.00 31.31 N ATOM 551 CA ALA A 37 11.325 -15.558 -11.693 1.00 2.32 C ATOM 552 C ALA A 37 12.486 -15.924 -10.772 1.00 65.11 C ATOM 553 O ALA A 37 13.188 -16.912 -11.000 1.00 71.31 O ATOM 554 CB ALA A 37 9.996 -15.988 -11.073 1.00 32.12 C ATOM 0 H ALA A 37 11.685 -17.165 -12.998 1.00 31.31 H new ATOM 0 HA ALA A 37 11.329 -14.475 -11.815 1.00 2.32 H new ATOM 0 HB1 ALA A 37 9.889 -15.531 -10.089 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.175 -15.667 -11.714 1.00 32.12 H new ATOM 0 HB3 ALA A 37 9.975 -17.073 -10.973 1.00 32.12 H new ATOM 560 N ASP A 38 12.675 -15.114 -9.729 1.00 62.40 N ATOM 561 CA ASP A 38 13.721 -15.348 -8.728 1.00 71.51 C ATOM 562 C ASP A 38 13.329 -16.498 -7.811 1.00 32.04 C ATOM 563 O ASP A 38 12.160 -16.625 -7.436 1.00 55.21 O ATOM 564 CB ASP A 38 13.962 -14.090 -7.873 1.00 73.44 C ATOM 565 CG ASP A 38 14.616 -12.955 -8.639 1.00 11.53 C ATOM 566 OD1 ASP A 38 13.899 -12.232 -9.370 1.00 71.03 O ATOM 567 OD2 ASP A 38 15.842 -12.759 -8.496 1.00 12.15 O ATOM 0 H ASP A 38 12.112 -14.282 -9.553 1.00 62.40 H new ATOM 0 HA ASP A 38 14.638 -15.597 -9.263 1.00 71.51 H new ATOM 0 HB2 ASP A 38 13.009 -13.745 -7.471 1.00 73.44 H new ATOM 0 HB3 ASP A 38 14.590 -14.353 -7.022 1.00 73.44 H new ATOM 572 N VAL A 39 14.307 -17.323 -7.444 1.00 54.22 N ATOM 573 CA VAL A 39 14.078 -18.437 -6.530 1.00 43.22 C ATOM 574 C VAL A 39 13.770 -17.908 -5.124 1.00 15.13 C ATOM 575 O VAL A 39 14.569 -17.158 -4.554 1.00 15.20 O ATOM 576 CB VAL A 39 15.308 -19.386 -6.468 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.047 -20.561 -5.522 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.676 -19.888 -7.867 1.00 12.12 C ATOM 0 H VAL A 39 15.270 -17.239 -7.768 1.00 54.22 H new ATOM 0 HA VAL A 39 13.227 -19.004 -6.906 1.00 43.22 H new ATOM 0 HB VAL A 39 16.152 -18.819 -6.075 1.00 24.11 H new ATOM 0 HG11 VAL A 39 15.923 -21.209 -5.497 1.00 4.21 H new ATOM 0 HG12 VAL A 39 14.846 -20.183 -4.519 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.186 -21.128 -5.875 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.539 -20.550 -7.801 1.00 12.12 H new ATOM 0 HG22 VAL A 39 14.833 -20.432 -8.292 1.00 12.12 H new ATOM 0 HG23 VAL A 39 15.919 -19.039 -8.506 1.00 12.12 H new ATOM 588 N PRO A 40 12.613 -18.290 -4.547 1.00 15.15 N ATOM 589 CA PRO A 40 12.194 -17.804 -3.229 1.00 14.42 C ATOM 590 C PRO A 40 13.149 -18.260 -2.128 1.00 75.04 C ATOM 591 O PRO A 40 13.437 -19.458 -1.992 1.00 54.23 O ATOM 592 CB PRO A 40 10.788 -18.402 -3.040 1.00 2.52 C ATOM 593 CG PRO A 40 10.728 -19.565 -3.973 1.00 3.34 C ATOM 594 CD PRO A 40 11.635 -19.229 -5.129 1.00 13.40 C ATOM 0 HA PRO A 40 12.196 -16.716 -3.170 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.629 -18.716 -2.008 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.014 -17.670 -3.273 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.054 -20.479 -3.476 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.708 -19.735 -4.316 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.123 -20.119 -5.527 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.083 -18.773 -5.951 1.00 13.40 H new ATOM 602 N ALA A 41 13.655 -17.299 -1.360 1.00 33.41 N ATOM 603 CA ALA A 41 14.595 -17.579 -0.284 1.00 52.11 C ATOM 604 C ALA A 41 14.022 -18.623 0.671 1.00 43.14 C ATOM 605 O ALA A 41 12.897 -18.485 1.154 1.00 23.12 O ATOM 606 CB ALA A 41 14.936 -16.295 0.459 1.00 52.40 C ATOM 0 H ALA A 41 13.425 -16.311 -1.467 1.00 33.41 H new ATOM 0 HA ALA A 41 15.511 -17.984 -0.715 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.640 -16.515 1.262 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.386 -15.583 -0.233 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.027 -15.866 0.881 1.00 52.40 H new ATOM 612 N GLY A 42 14.803 -19.667 0.929 1.00 10.21 N ATOM 613 CA GLY A 42 14.355 -20.762 1.771 1.00 25.41 C ATOM 614 C GLY A 42 14.119 -22.024 0.968 1.00 61.12 C ATOM 615 O GLY A 42 14.241 -23.132 1.489 1.00 34.40 O ATOM 0 H GLY A 42 15.750 -19.775 0.565 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.099 -20.956 2.543 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.434 -20.477 2.280 1.00 25.41 H new ATOM 619 N TRP A 43 13.788 -21.857 -0.311 1.00 42.44 N ATOM 620 CA TRP A 43 13.551 -22.986 -1.202 1.00 35.33 C ATOM 621 C TRP A 43 14.796 -23.252 -2.040 1.00 5.14 C ATOM 622 O TRP A 43 15.209 -22.399 -2.829 1.00 44.43 O ATOM 623 CB TRP A 43 12.349 -22.700 -2.113 1.00 0.31 C ATOM 624 CG TRP A 43 11.063 -22.512 -1.364 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.699 -21.431 -0.610 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.966 -23.430 -1.303 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.446 -21.627 -0.081 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.976 -22.846 -0.492 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.725 -24.692 -1.856 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.766 -23.480 -0.219 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.523 -25.319 -1.585 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.557 -24.713 -0.774 1.00 1.41 C ATOM 0 H TRP A 43 13.678 -20.945 -0.753 1.00 42.44 H new ATOM 0 HA TRP A 43 13.330 -23.870 -0.604 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.553 -21.804 -2.700 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.233 -23.523 -2.818 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.307 -20.552 -0.453 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.947 -20.971 0.520 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.464 -25.168 -2.483 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.020 -23.015 0.408 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.326 -26.294 -2.007 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.628 -25.229 -0.582 1.00 1.41 H new ATOM 643 N ARG A 44 15.407 -24.421 -1.860 1.00 11.32 N ATOM 644 CA ARG A 44 16.620 -24.767 -2.603 1.00 5.43 C ATOM 645 C ARG A 44 16.264 -25.578 -3.840 1.00 3.31 C ATOM 646 O ARG A 44 15.319 -26.369 -3.822 1.00 13.14 O ATOM 647 CB ARG A 44 17.622 -25.545 -1.730 1.00 25.21 C ATOM 648 CG ARG A 44 17.127 -26.912 -1.264 1.00 12.21 C ATOM 649 CD ARG A 44 18.245 -27.737 -0.633 1.00 42.25 C ATOM 650 NE ARG A 44 19.286 -28.086 -1.607 1.00 33.10 N ATOM 651 CZ ARG A 44 20.504 -28.527 -1.281 1.00 75.23 C ATOM 652 NH1 ARG A 44 20.841 -28.699 -0.007 1.00 51.22 N ATOM 653 NH2 ARG A 44 21.379 -28.813 -2.237 1.00 70.20 N ATOM 0 H ARG A 44 15.087 -25.141 -1.212 1.00 11.32 H new ATOM 0 HA ARG A 44 17.098 -23.836 -2.907 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.546 -25.679 -2.292 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.866 -24.943 -0.855 1.00 25.21 H new ATOM 0 HG2 ARG A 44 16.321 -26.780 -0.542 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.709 -27.455 -2.112 1.00 12.21 H new ATOM 0 HD2 ARG A 44 18.690 -27.176 0.189 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.827 -28.649 -0.207 1.00 42.25 H new ATOM 0 HE ARG A 44 19.065 -27.985 -2.598 1.00 33.10 H new ATOM 0 HH11 ARG A 44 20.167 -28.494 0.731 1.00 51.22 H new ATOM 0 HH12 ARG A 44 21.773 -29.036 0.233 1.00 51.22 H new ATOM 0 HH21 ARG A 44 21.120 -28.696 -3.217 1.00 70.20 H new ATOM 0 HH22 ARG A 44 22.310 -29.150 -1.992 1.00 70.20 H new ATOM 667 N VAL A 45 17.023 -25.376 -4.908 1.00 33.52 N ATOM 668 CA VAL A 45 16.776 -26.056 -6.170 1.00 3.11 C ATOM 669 C VAL A 45 17.264 -27.501 -6.100 1.00 0.20 C ATOM 670 O VAL A 45 18.465 -27.751 -5.978 1.00 14.01 O ATOM 671 CB VAL A 45 17.492 -25.347 -7.344 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.102 -25.986 -8.673 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.191 -23.851 -7.355 1.00 40.23 C ATOM 0 H VAL A 45 17.821 -24.741 -4.924 1.00 33.52 H new ATOM 0 HA VAL A 45 15.700 -26.033 -6.345 1.00 3.11 H new ATOM 0 HB VAL A 45 18.566 -25.468 -7.204 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.615 -25.474 -9.487 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.387 -27.038 -8.669 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.024 -25.903 -8.814 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.709 -23.382 -8.192 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.117 -23.697 -7.460 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.532 -23.404 -6.421 1.00 40.23 H new ATOM 683 N VAL A 46 16.334 -28.445 -6.160 1.00 33.24 N ATOM 684 CA VAL A 46 16.678 -29.865 -6.145 1.00 13.35 C ATOM 685 C VAL A 46 16.834 -30.368 -7.573 1.00 21.32 C ATOM 686 O VAL A 46 17.645 -31.251 -7.856 1.00 22.43 O ATOM 687 CB VAL A 46 15.598 -30.701 -5.416 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.171 -30.000 -4.141 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.388 -30.961 -6.310 1.00 11.10 C ATOM 0 H VAL A 46 15.334 -28.255 -6.220 1.00 33.24 H new ATOM 0 HA VAL A 46 17.618 -29.980 -5.605 1.00 13.35 H new ATOM 0 HB VAL A 46 16.035 -31.667 -5.166 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.411 -30.596 -3.635 1.00 54.42 H new ATOM 0 HG12 VAL A 46 16.034 -29.880 -3.485 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.761 -29.020 -4.384 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.652 -31.550 -5.764 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.944 -30.011 -6.607 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.703 -31.508 -7.199 1.00 11.10 H new ATOM 699 N PHE A 47 16.047 -29.783 -8.466 1.00 63.21 N ATOM 700 CA PHE A 47 16.059 -30.148 -9.869 1.00 72.55 C ATOM 701 C PHE A 47 16.308 -28.887 -10.682 1.00 11.21 C ATOM 702 O PHE A 47 15.439 -28.022 -10.747 1.00 10.30 O ATOM 703 CB PHE A 47 14.711 -30.784 -10.257 1.00 21.25 C ATOM 704 CG PHE A 47 14.788 -31.773 -11.390 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.155 -31.371 -12.664 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.494 -33.111 -11.172 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.229 -32.286 -13.697 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.566 -34.027 -12.201 1.00 61.52 C ATOM 709 CZ PHE A 47 14.935 -33.615 -13.465 1.00 51.14 C ATOM 0 H PHE A 47 15.384 -29.043 -8.235 1.00 63.21 H new ATOM 0 HA PHE A 47 16.845 -30.877 -10.067 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.295 -31.285 -9.383 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.015 -29.991 -10.531 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.385 -30.333 -12.852 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.205 -33.440 -10.185 1.00 35.11 H new ATOM 0 HE1 PHE A 47 15.517 -31.961 -14.686 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.334 -35.066 -12.017 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.994 -34.331 -14.272 1.00 51.14 H new ATOM 719 N GLY A 48 17.503 -28.772 -11.258 1.00 65.51 N ATOM 720 CA GLY A 48 17.864 -27.579 -12.014 1.00 3.32 C ATOM 721 C GLY A 48 16.944 -27.339 -13.191 1.00 73.14 C ATOM 722 O GLY A 48 16.084 -28.174 -13.489 1.00 32.53 O ATOM 0 H GLY A 48 18.231 -29.485 -11.215 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.837 -26.712 -11.354 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.889 -27.676 -12.372 1.00 3.32 H new ATOM 726 N GLU A 49 17.137 -26.212 -13.879 1.00 43.12 N ATOM 727 CA GLU A 49 16.273 -25.846 -14.997 1.00 43.14 C ATOM 728 C GLU A 49 16.239 -26.978 -16.027 1.00 60.45 C ATOM 729 O GLU A 49 17.271 -27.393 -16.560 1.00 2.22 O ATOM 730 CB GLU A 49 16.702 -24.495 -15.618 1.00 51.44 C ATOM 731 CG GLU A 49 18.203 -24.325 -15.883 1.00 44.04 C ATOM 732 CD GLU A 49 18.684 -24.993 -17.164 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.075 -24.760 -18.230 1.00 54.24 O ATOM 734 OE2 GLU A 49 19.690 -25.734 -17.118 1.00 63.23 O ATOM 0 H GLU A 49 17.880 -25.542 -13.681 1.00 43.12 H new ATOM 0 HA GLU A 49 15.257 -25.705 -14.627 1.00 43.14 H new ATOM 0 HB2 GLU A 49 16.170 -24.365 -16.560 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.377 -23.693 -14.955 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.435 -23.261 -15.931 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.759 -24.735 -15.040 1.00 44.04 H new ATOM 741 N ALA A 50 15.049 -27.509 -16.254 1.00 15.04 N ATOM 742 CA ALA A 50 14.870 -28.686 -17.086 1.00 15.21 C ATOM 743 C ALA A 50 13.508 -28.667 -17.760 1.00 3.12 C ATOM 744 O ALA A 50 12.645 -27.853 -17.414 1.00 24.11 O ATOM 745 CB ALA A 50 15.032 -29.951 -16.254 1.00 15.15 C ATOM 0 H ALA A 50 14.182 -27.137 -15.867 1.00 15.04 H new ATOM 0 HA ALA A 50 15.635 -28.677 -17.862 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.895 -30.825 -16.891 1.00 15.15 H new ATOM 0 HB2 ALA A 50 16.030 -29.973 -15.816 1.00 15.15 H new ATOM 0 HB3 ALA A 50 14.287 -29.961 -15.459 1.00 15.15 H new ATOM 751 N SER A 51 13.350 -29.544 -18.743 1.00 24.24 N ATOM 752 CA SER A 51 12.108 -29.673 -19.490 1.00 52.43 C ATOM 753 C SER A 51 10.921 -29.951 -18.567 1.00 62.51 C ATOM 754 O SER A 51 11.055 -30.620 -17.536 1.00 55.12 O ATOM 755 CB SER A 51 12.251 -30.796 -20.522 1.00 22.31 C ATOM 756 OG SER A 51 13.397 -30.592 -21.334 1.00 22.35 O ATOM 0 H SER A 51 14.082 -30.187 -19.045 1.00 24.24 H new ATOM 0 HA SER A 51 11.913 -28.728 -19.997 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.327 -31.757 -20.012 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.359 -30.837 -21.147 1.00 22.31 H new ATOM 0 HG SER A 51 13.471 -31.321 -21.985 1.00 22.35 H new ATOM 762 N ARG A 52 9.764 -29.445 -18.977 1.00 22.34 N ATOM 763 CA ARG A 52 8.513 -29.575 -18.237 1.00 33.32 C ATOM 764 C ARG A 52 8.280 -31.013 -17.770 1.00 54.14 C ATOM 765 O ARG A 52 8.007 -31.249 -16.598 1.00 52.31 O ATOM 766 CB ARG A 52 7.366 -29.119 -19.154 1.00 3.52 C ATOM 767 CG ARG A 52 5.960 -29.360 -18.613 1.00 42.23 C ATOM 768 CD ARG A 52 5.595 -28.402 -17.489 1.00 23.53 C ATOM 769 NE ARG A 52 4.194 -28.560 -17.096 1.00 22.00 N ATOM 770 CZ ARG A 52 3.273 -27.598 -17.174 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.600 -26.388 -17.613 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.019 -27.856 -16.823 1.00 1.50 N ATOM 0 H ARG A 52 9.666 -28.924 -19.848 1.00 22.34 H new ATOM 0 HA ARG A 52 8.559 -28.954 -17.343 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.483 -28.053 -19.352 1.00 3.52 H new ATOM 0 HB3 ARG A 52 7.462 -29.633 -20.110 1.00 3.52 H new ATOM 0 HG2 ARG A 52 5.239 -29.255 -19.424 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.885 -30.385 -18.251 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.240 -28.583 -16.629 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.772 -27.376 -17.810 1.00 23.53 H new ATOM 0 HE ARG A 52 3.901 -29.469 -16.737 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.560 -26.189 -17.893 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.891 -25.657 -17.670 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.762 -28.787 -16.495 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.312 -27.123 -16.881 1.00 1.50 H new ATOM 786 N ALA A 53 8.405 -31.967 -18.692 1.00 30.50 N ATOM 787 CA ALA A 53 8.124 -33.373 -18.392 1.00 22.15 C ATOM 788 C ALA A 53 8.975 -33.893 -17.230 1.00 62.54 C ATOM 789 O ALA A 53 8.468 -34.586 -16.347 1.00 54.12 O ATOM 790 CB ALA A 53 8.336 -34.228 -19.639 1.00 32.44 C ATOM 0 H ALA A 53 8.699 -31.793 -19.653 1.00 30.50 H new ATOM 0 HA ALA A 53 7.081 -33.444 -18.083 1.00 22.15 H new ATOM 0 HB1 ALA A 53 8.124 -35.271 -19.405 1.00 32.44 H new ATOM 0 HB2 ALA A 53 7.666 -33.890 -20.430 1.00 32.44 H new ATOM 0 HB3 ALA A 53 9.369 -34.133 -19.974 1.00 32.44 H new ATOM 796 N SER A 54 10.261 -33.553 -17.232 1.00 73.43 N ATOM 797 CA SER A 54 11.172 -33.977 -16.170 1.00 14.52 C ATOM 798 C SER A 54 10.723 -33.400 -14.828 1.00 44.42 C ATOM 799 O SER A 54 10.547 -34.128 -13.837 1.00 24.13 O ATOM 800 CB SER A 54 12.599 -33.517 -16.492 1.00 35.32 C ATOM 801 OG SER A 54 12.993 -33.954 -17.780 1.00 32.13 O ATOM 0 H SER A 54 10.697 -32.984 -17.958 1.00 73.43 H new ATOM 0 HA SER A 54 11.157 -35.065 -16.105 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.655 -32.430 -16.440 1.00 35.32 H new ATOM 0 HB3 SER A 54 13.289 -33.908 -15.744 1.00 35.32 H new ATOM 0 HG SER A 54 13.905 -33.648 -17.964 1.00 32.13 H new ATOM 807 N CYS A 55 10.513 -32.088 -14.817 1.00 64.42 N ATOM 808 CA CYS A 55 10.088 -31.379 -13.622 1.00 0.12 C ATOM 809 C CYS A 55 8.785 -31.972 -13.086 1.00 61.34 C ATOM 810 O CYS A 55 8.657 -32.225 -11.893 1.00 2.11 O ATOM 811 CB CYS A 55 9.908 -29.894 -13.946 1.00 24.25 C ATOM 812 SG CYS A 55 11.297 -29.172 -14.848 1.00 34.22 S ATOM 0 H CYS A 55 10.633 -31.490 -15.635 1.00 64.42 H new ATOM 0 HA CYS A 55 10.852 -31.485 -12.852 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.999 -29.767 -14.535 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.765 -29.343 -13.016 1.00 24.25 H new ATOM 0 HG CYS A 55 11.365 -29.699 -16.034 1.00 34.22 H new ATOM 818 N VAL A 56 7.832 -32.218 -13.984 1.00 30.54 N ATOM 819 CA VAL A 56 6.534 -32.769 -13.604 1.00 40.14 C ATOM 820 C VAL A 56 6.689 -34.169 -13.016 1.00 14.44 C ATOM 821 O VAL A 56 6.046 -34.504 -12.023 1.00 25.45 O ATOM 822 CB VAL A 56 5.558 -32.815 -14.808 1.00 40.34 C ATOM 823 CG1 VAL A 56 4.256 -33.525 -14.436 1.00 63.11 C ATOM 824 CG2 VAL A 56 5.268 -31.404 -15.307 1.00 22.04 C ATOM 0 H VAL A 56 7.936 -32.043 -14.983 1.00 30.54 H new ATOM 0 HA VAL A 56 6.114 -32.107 -12.847 1.00 40.14 H new ATOM 0 HB VAL A 56 6.034 -33.382 -15.608 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.591 -33.542 -15.300 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.475 -34.547 -14.126 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.773 -32.993 -13.617 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.582 -31.451 -16.152 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.817 -30.820 -14.505 1.00 22.04 H new ATOM 0 HG23 VAL A 56 6.198 -30.931 -15.621 1.00 22.04 H new ATOM 834 N GLU A 57 7.553 -34.973 -13.629 1.00 20.53 N ATOM 835 CA GLU A 57 7.795 -36.341 -13.173 1.00 63.13 C ATOM 836 C GLU A 57 8.350 -36.342 -11.755 1.00 50.11 C ATOM 837 O GLU A 57 7.935 -37.147 -10.915 1.00 23.30 O ATOM 838 CB GLU A 57 8.759 -37.063 -14.126 1.00 41.24 C ATOM 839 CG GLU A 57 9.023 -38.520 -13.754 1.00 22.23 C ATOM 840 CD GLU A 57 9.946 -39.221 -14.738 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.460 -39.671 -15.796 1.00 62.23 O ATOM 842 OE2 GLU A 57 11.158 -39.330 -14.459 1.00 2.33 O ATOM 0 H GLU A 57 8.100 -34.701 -14.446 1.00 20.53 H new ATOM 0 HA GLU A 57 6.845 -36.875 -13.172 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.352 -37.025 -15.136 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.707 -36.525 -14.144 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.463 -38.562 -12.757 1.00 22.23 H new ATOM 0 HG3 GLU A 57 8.075 -39.056 -13.707 1.00 22.23 H new ATOM 849 N TYR A 58 9.283 -35.437 -11.480 1.00 31.40 N ATOM 850 CA TYR A 58 9.835 -35.334 -10.134 1.00 21.01 C ATOM 851 C TYR A 58 8.793 -34.763 -9.164 1.00 34.14 C ATOM 852 O TYR A 58 8.620 -35.270 -8.054 1.00 14.54 O ATOM 853 CB TYR A 58 11.108 -34.482 -10.117 1.00 21.12 C ATOM 854 CG TYR A 58 11.733 -34.392 -8.736 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.566 -35.397 -8.250 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.468 -33.312 -7.912 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.115 -35.319 -6.983 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.007 -33.229 -6.646 1.00 50.22 C ATOM 859 CZ TYR A 58 12.831 -34.232 -6.185 1.00 32.20 C ATOM 860 OH TYR A 58 13.359 -34.146 -4.916 1.00 3.54 O ATOM 0 H TYR A 58 9.667 -34.776 -12.156 1.00 31.40 H new ATOM 0 HA TYR A 58 10.101 -36.339 -9.807 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.833 -34.905 -10.813 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.874 -33.478 -10.472 1.00 21.12 H new ATOM 0 HD1 TYR A 58 12.787 -36.251 -8.873 1.00 72.45 H new ATOM 0 HD2 TYR A 58 10.827 -32.519 -8.268 1.00 60.21 H new ATOM 0 HE1 TYR A 58 13.762 -36.105 -6.621 1.00 61.43 H new ATOM 0 HE2 TYR A 58 11.784 -32.380 -6.017 1.00 50.22 H new ATOM 0 HH TYR A 58 12.711 -33.715 -4.321 1.00 3.54 H new ATOM 870 N VAL A 59 8.103 -33.704 -9.585 1.00 73.44 N ATOM 871 CA VAL A 59 7.045 -33.097 -8.775 1.00 43.10 C ATOM 872 C VAL A 59 5.942 -34.114 -8.458 1.00 65.21 C ATOM 873 O VAL A 59 5.338 -34.064 -7.389 1.00 73.20 O ATOM 874 CB VAL A 59 6.427 -31.849 -9.469 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.190 -31.348 -8.715 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.469 -30.734 -9.583 1.00 61.22 C ATOM 0 H VAL A 59 8.257 -33.247 -10.484 1.00 73.44 H new ATOM 0 HA VAL A 59 7.508 -32.773 -7.843 1.00 43.10 H new ATOM 0 HB VAL A 59 6.113 -32.143 -10.470 1.00 52.21 H new ATOM 0 HG11 VAL A 59 4.782 -30.475 -9.225 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.438 -32.136 -8.686 1.00 2.35 H new ATOM 0 HG13 VAL A 59 5.470 -31.076 -7.697 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.023 -29.867 -10.070 1.00 61.22 H new ATOM 0 HG22 VAL A 59 7.812 -30.454 -8.587 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.315 -31.086 -10.173 1.00 61.22 H new