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 54 SER OG : rot -17:sc= 0.559 USER MOD Set 1.2: A 55 CYS SG : rot -120:sc= 0.998 USER MOD Single : A 19 MET CE :methyl 141:sc= -0.326 (180deg=-1.55) USER MOD Single : A 25 ASN : amide:sc= -0.27 K(o=-0.27,f=-8.9!) USER MOD Single : A 29 GLN : amide:sc= 0.247 X(o=0.25,f=-0.031) USER MOD Single : A 30 HIS : no HD1:sc= -0.168 K(o=-0.17,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc=-0.00199 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00676 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.340 -23.585 -21.543 1.00 22.32 N ATOM 240 CA GLY A 18 9.445 -23.053 -20.767 1.00 55.12 C ATOM 241 C GLY A 18 10.042 -24.107 -19.854 1.00 21.01 C ATOM 242 O GLY A 18 9.374 -25.088 -19.513 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.215 -22.675 -21.440 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.099 -22.208 -20.172 1.00 55.12 H new ATOM 246 N MET A 19 11.300 -23.915 -19.468 1.00 71.05 N ATOM 247 CA MET A 19 11.992 -24.853 -18.588 1.00 33.54 C ATOM 248 C MET A 19 11.928 -24.351 -17.147 1.00 63.41 C ATOM 249 O MET A 19 12.232 -23.186 -16.877 1.00 61.02 O ATOM 250 CB MET A 19 13.455 -25.024 -19.030 1.00 64.03 C ATOM 251 CG MET A 19 13.615 -25.328 -20.515 1.00 15.00 C ATOM 252 SD MET A 19 15.325 -25.675 -20.980 1.00 45.42 S ATOM 253 CE MET A 19 15.573 -27.263 -20.185 1.00 24.42 C ATOM 0 H MET A 19 11.864 -23.114 -19.752 1.00 71.05 H new ATOM 0 HA MET A 19 11.500 -25.824 -18.648 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.006 -24.114 -18.793 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.908 -25.830 -18.452 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.992 -26.184 -20.775 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.251 -24.481 -21.096 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.166 -27.907 -20.835 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.098 -27.119 -19.240 1.00 24.42 H new ATOM 0 HE3 MET A 19 14.606 -27.730 -19.996 1.00 24.42 H new ATOM 263 N PHE A 20 11.520 -25.223 -16.231 1.00 61.25 N ATOM 264 CA PHE A 20 11.349 -24.849 -14.829 1.00 32.04 C ATOM 265 C PHE A 20 12.242 -25.704 -13.934 1.00 71.52 C ATOM 266 O PHE A 20 12.698 -26.769 -14.344 1.00 70.12 O ATOM 267 CB PHE A 20 9.886 -25.036 -14.393 1.00 3.13 C ATOM 268 CG PHE A 20 8.853 -24.437 -15.321 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.050 -23.198 -15.913 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.680 -25.123 -15.596 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.096 -22.656 -16.756 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.724 -24.586 -16.434 1.00 71.41 C ATOM 273 CZ PHE A 20 6.934 -23.352 -17.015 1.00 15.24 C ATOM 0 H PHE A 20 11.300 -26.198 -16.434 1.00 61.25 H new ATOM 0 HA PHE A 20 11.628 -23.800 -14.729 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.687 -26.103 -14.295 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.760 -24.596 -13.404 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.959 -22.650 -15.714 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.512 -26.091 -15.148 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.261 -21.690 -17.210 1.00 24.51 H new ATOM 0 HE2 PHE A 20 5.813 -25.131 -16.635 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.188 -22.931 -17.673 1.00 15.24 H new ATOM 283 N PHE A 21 12.478 -25.238 -12.712 1.00 10.12 N ATOM 284 CA PHE A 21 13.228 -26.006 -11.721 1.00 12.01 C ATOM 285 C PHE A 21 12.332 -26.382 -10.546 1.00 31.14 C ATOM 286 O PHE A 21 11.386 -25.662 -10.216 1.00 62.34 O ATOM 287 CB PHE A 21 14.475 -25.240 -11.227 1.00 11.41 C ATOM 288 CG PHE A 21 14.403 -23.744 -11.374 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.853 -23.138 -12.536 1.00 12.25 C ATOM 290 CD2 PHE A 21 13.909 -22.945 -10.355 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.808 -21.767 -12.681 1.00 70.43 C ATOM 292 CE2 PHE A 21 13.864 -21.571 -10.494 1.00 22.23 C ATOM 293 CZ PHE A 21 14.315 -20.982 -11.658 1.00 73.54 C ATOM 0 H PHE A 21 12.159 -24.327 -12.382 1.00 10.12 H new ATOM 0 HA PHE A 21 13.574 -26.919 -12.206 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.637 -25.479 -10.176 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.345 -25.602 -11.774 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.244 -23.747 -13.338 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.555 -23.401 -9.442 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.158 -21.308 -13.594 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.477 -20.959 -9.693 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.282 -19.908 -11.768 1.00 73.54 H new ATOM 303 N VAL A 22 12.627 -27.520 -9.921 1.00 32.43 N ATOM 304 CA VAL A 22 11.849 -28.002 -8.794 1.00 52.22 C ATOM 305 C VAL A 22 12.569 -27.642 -7.505 1.00 31.51 C ATOM 306 O VAL A 22 13.750 -27.976 -7.339 1.00 75.34 O ATOM 307 CB VAL A 22 11.633 -29.536 -8.854 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.747 -30.006 -7.702 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.044 -29.951 -10.200 1.00 1.01 C ATOM 0 H VAL A 22 13.405 -28.125 -10.182 1.00 32.43 H new ATOM 0 HA VAL A 22 10.868 -27.528 -8.831 1.00 52.22 H new ATOM 0 HB VAL A 22 12.605 -30.018 -8.750 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.610 -31.085 -7.765 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.221 -29.756 -6.753 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.777 -29.513 -7.764 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.902 -31.032 -10.217 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.084 -29.456 -10.345 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.725 -29.662 -11.000 1.00 1.01 H new ATOM 319 N LEU A 23 11.863 -26.952 -6.617 1.00 13.42 N ATOM 320 CA LEU A 23 12.433 -26.480 -5.357 1.00 60.42 C ATOM 321 C LEU A 23 11.858 -27.275 -4.188 1.00 65.53 C ATOM 322 O LEU A 23 10.878 -28.013 -4.349 1.00 63.14 O ATOM 323 CB LEU A 23 12.106 -24.994 -5.151 1.00 73.02 C ATOM 324 CG LEU A 23 12.445 -24.068 -6.327 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.976 -22.645 -6.050 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.933 -24.090 -6.625 1.00 32.23 C ATOM 0 H LEU A 23 10.882 -26.704 -6.748 1.00 13.42 H new ATOM 0 HA LEU A 23 13.514 -26.617 -5.399 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.042 -24.902 -4.935 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.642 -24.642 -4.269 1.00 73.02 H new ATOM 0 HG LEU A 23 11.917 -24.438 -7.206 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.227 -22.008 -6.898 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.896 -22.640 -5.900 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.468 -22.268 -5.154 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.146 -23.426 -7.462 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.485 -23.755 -5.747 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.238 -25.105 -6.880 1.00 32.23 H new ATOM 338 N ILE A 24 12.456 -27.104 -3.014 1.00 4.03 N ATOM 339 CA ILE A 24 11.936 -27.699 -1.790 1.00 14.44 C ATOM 340 C ILE A 24 12.215 -26.790 -0.594 1.00 20.22 C ATOM 341 O ILE A 24 13.209 -26.056 -0.574 1.00 63.42 O ATOM 342 CB ILE A 24 12.553 -29.096 -1.499 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.757 -29.823 -0.401 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.019 -28.966 -1.090 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.382 -31.132 0.036 1.00 72.04 C ATOM 0 H ILE A 24 13.306 -26.555 -2.885 1.00 4.03 H new ATOM 0 HA ILE A 24 10.863 -27.819 -1.939 1.00 14.44 H new ATOM 0 HB ILE A 24 12.500 -29.685 -2.414 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.666 -29.167 0.465 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.747 -30.015 -0.763 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.430 -29.956 -0.891 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.581 -28.495 -1.896 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.093 -28.355 -0.190 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.767 -31.588 0.812 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.448 -31.806 -0.818 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.381 -30.945 0.429 1.00 72.04 H new ATOM 357 N ASN A 25 11.320 -26.828 0.382 1.00 75.55 N ATOM 358 CA ASN A 25 11.560 -26.225 1.686 1.00 14.42 C ATOM 359 C ASN A 25 11.609 -27.357 2.707 1.00 33.01 C ATOM 360 O ASN A 25 10.930 -28.372 2.530 1.00 70.04 O ATOM 361 CB ASN A 25 10.460 -25.212 2.043 1.00 41.24 C ATOM 362 CG ASN A 25 10.859 -24.278 3.180 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.670 -24.625 4.038 1.00 54.42 O ATOM 364 ND2 ASN A 25 10.284 -23.088 3.195 1.00 44.54 N ATOM 0 H ASN A 25 10.408 -27.277 0.293 1.00 75.55 H new ATOM 0 HA ASN A 25 12.500 -25.674 1.679 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.219 -24.619 1.161 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.554 -25.750 2.323 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.508 -22.423 3.935 1.00 44.54 H new ATOM 0 HD22 ASN A 25 9.616 -22.835 2.467 1.00 44.54 H new ATOM 371 N ASP A 26 12.380 -27.166 3.772 1.00 0.51 N ATOM 372 CA ASP A 26 12.732 -28.246 4.706 1.00 41.45 C ATOM 373 C ASP A 26 11.514 -28.981 5.266 1.00 23.42 C ATOM 374 O ASP A 26 11.637 -30.103 5.755 1.00 60.33 O ATOM 375 CB ASP A 26 13.597 -27.700 5.846 1.00 15.32 C ATOM 376 CG ASP A 26 14.962 -27.247 5.360 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.887 -28.088 5.289 1.00 61.45 O ATOM 378 OD2 ASP A 26 15.115 -26.047 5.034 1.00 61.30 O ATOM 0 H ASP A 26 12.782 -26.261 4.018 1.00 0.51 H new ATOM 0 HA ASP A 26 13.299 -28.980 4.134 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.085 -26.863 6.320 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.721 -28.470 6.607 1.00 15.32 H new ATOM 383 N GLU A 27 10.338 -28.372 5.184 1.00 22.54 N ATOM 384 CA GLU A 27 9.102 -29.049 5.578 1.00 61.02 C ATOM 385 C GLU A 27 8.613 -29.954 4.436 1.00 61.13 C ATOM 386 O GLU A 27 7.411 -30.213 4.305 1.00 71.33 O ATOM 387 CB GLU A 27 8.007 -28.031 5.942 1.00 25.02 C ATOM 388 CG GLU A 27 8.389 -27.055 7.052 1.00 4.32 C ATOM 389 CD GLU A 27 9.359 -25.983 6.580 1.00 34.53 C ATOM 390 OE1 GLU A 27 8.952 -25.127 5.763 1.00 73.21 O ATOM 391 OE2 GLU A 27 10.523 -25.981 7.029 1.00 24.01 O ATOM 0 H GLU A 27 10.211 -27.416 4.851 1.00 22.54 H new ATOM 0 HA GLU A 27 9.312 -29.657 6.458 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.748 -27.462 5.049 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.112 -28.573 6.246 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.488 -26.579 7.439 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.837 -27.607 7.878 1.00 4.32 H new ATOM 398 N GLU A 28 9.564 -30.452 3.637 1.00 74.33 N ATOM 399 CA GLU A 28 9.280 -31.236 2.438 1.00 5.20 C ATOM 400 C GLU A 28 8.253 -30.540 1.548 1.00 42.14 C ATOM 401 O GLU A 28 7.432 -31.184 0.890 1.00 30.30 O ATOM 402 CB GLU A 28 8.838 -32.650 2.823 1.00 11.13 C ATOM 403 CG GLU A 28 9.877 -33.378 3.669 1.00 44.12 C ATOM 404 CD GLU A 28 11.264 -33.370 3.040 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.483 -34.105 2.053 1.00 33.23 O ATOM 406 OE2 GLU A 28 12.143 -32.629 3.534 1.00 15.51 O ATOM 0 H GLU A 28 10.560 -30.319 3.810 1.00 74.33 H new ATOM 0 HA GLU A 28 10.196 -31.318 1.853 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.899 -32.596 3.374 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.644 -33.225 1.918 1.00 11.13 H new ATOM 0 HG2 GLU A 28 9.927 -32.913 4.653 1.00 44.12 H new ATOM 0 HG3 GLU A 28 9.558 -34.409 3.820 1.00 44.12 H new ATOM 413 N GLN A 29 8.329 -29.212 1.512 1.00 64.21 N ATOM 414 CA GLN A 29 7.445 -28.421 0.670 1.00 51.25 C ATOM 415 C GLN A 29 8.018 -28.363 -0.737 1.00 33.51 C ATOM 416 O GLN A 29 9.093 -27.812 -0.943 1.00 74.21 O ATOM 417 CB GLN A 29 7.301 -27.000 1.234 1.00 71.23 C ATOM 418 CG GLN A 29 6.709 -26.949 2.633 1.00 15.21 C ATOM 419 CD GLN A 29 5.282 -27.467 2.691 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.329 -26.710 2.509 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.123 -28.758 2.947 1.00 41.25 N ATOM 0 H GLN A 29 8.995 -28.664 2.057 1.00 64.21 H new ATOM 0 HA GLN A 29 6.459 -28.886 0.647 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.282 -26.524 1.248 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.672 -26.415 0.563 1.00 71.23 H new ATOM 0 HG2 GLN A 29 7.331 -27.538 3.307 1.00 15.21 H new ATOM 0 HG3 GLN A 29 6.732 -25.921 2.994 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.938 -29.353 3.092 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.185 -29.156 2.999 1.00 41.25 H new ATOM 430 N HIS A 30 7.301 -28.922 -1.700 1.00 71.42 N ATOM 431 CA HIS A 30 7.770 -28.960 -3.083 1.00 42.33 C ATOM 432 C HIS A 30 6.981 -27.976 -3.933 1.00 72.03 C ATOM 433 O HIS A 30 5.780 -27.799 -3.730 1.00 21.01 O ATOM 434 CB HIS A 30 7.663 -30.379 -3.663 1.00 50.11 C ATOM 435 CG HIS A 30 6.291 -30.986 -3.569 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.218 -30.555 -4.319 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.826 -32.005 -2.807 1.00 60.32 C ATOM 438 CE1 HIS A 30 4.157 -31.282 -4.024 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.499 -32.170 -3.112 1.00 40.22 N ATOM 0 H HIS A 30 6.390 -29.357 -1.552 1.00 71.42 H new ATOM 0 HA HIS A 30 8.821 -28.671 -3.095 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.965 -30.354 -4.710 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.370 -31.025 -3.142 1.00 50.11 H new ATOM 0 HD2 HIS A 30 6.395 -32.581 -2.092 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.174 -31.169 -4.457 1.00 74.33 H new ATOM 0 HE2 HIS A 30 3.878 -32.866 -2.700 1.00 40.22 H new ATOM 448 N SER A 31 7.660 -27.352 -4.884 1.00 35.33 N ATOM 449 CA SER A 31 7.050 -26.352 -5.743 1.00 44.32 C ATOM 450 C SER A 31 7.815 -26.285 -7.058 1.00 41.34 C ATOM 451 O SER A 31 8.950 -26.765 -7.148 1.00 42.53 O ATOM 452 CB SER A 31 7.051 -24.983 -5.046 1.00 53.22 C ATOM 453 OG SER A 31 6.348 -24.014 -5.805 1.00 51.33 O ATOM 0 H SER A 31 8.646 -27.525 -5.080 1.00 35.33 H new ATOM 0 HA SER A 31 6.015 -26.629 -5.946 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.596 -25.075 -4.060 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.078 -24.652 -4.893 1.00 53.22 H new ATOM 0 HG SER A 31 6.365 -23.155 -5.334 1.00 51.33 H new ATOM 459 N LEU A 32 7.197 -25.693 -8.068 1.00 3.13 N ATOM 460 CA LEU A 32 7.796 -25.605 -9.391 1.00 2.12 C ATOM 461 C LEU A 32 7.978 -24.141 -9.781 1.00 23.13 C ATOM 462 O LEU A 32 7.003 -23.398 -9.914 1.00 0.03 O ATOM 463 CB LEU A 32 6.913 -26.343 -10.404 1.00 20.23 C ATOM 464 CG LEU A 32 7.498 -26.475 -11.817 1.00 74.50 C ATOM 465 CD1 LEU A 32 8.850 -27.179 -11.772 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.534 -27.221 -12.738 1.00 54.31 C ATOM 0 H LEU A 32 6.275 -25.264 -7.996 1.00 3.13 H new ATOM 0 HA LEU A 32 8.778 -26.077 -9.383 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.707 -27.342 -10.020 1.00 20.23 H new ATOM 0 HB3 LEU A 32 5.957 -25.824 -10.472 1.00 20.23 H new ATOM 0 HG LEU A 32 7.644 -25.473 -12.220 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.250 -27.264 -12.782 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.540 -26.603 -11.156 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.728 -28.175 -11.345 1.00 31.30 H new ATOM 0 HD21 LEU A 32 6.971 -27.302 -13.733 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.350 -28.219 -12.340 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.592 -26.675 -12.798 1.00 54.31 H new ATOM 478 N TRP A 33 9.229 -23.732 -9.966 1.00 3.12 N ATOM 479 CA TRP A 33 9.560 -22.327 -10.169 1.00 32.24 C ATOM 480 C TRP A 33 10.108 -22.112 -11.583 1.00 54.31 C ATOM 481 O TRP A 33 10.927 -22.901 -12.060 1.00 25.10 O ATOM 482 CB TRP A 33 10.593 -21.892 -9.120 1.00 63.34 C ATOM 483 CG TRP A 33 10.523 -20.436 -8.761 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.444 -19.470 -9.049 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.468 -19.783 -8.045 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.031 -18.262 -8.546 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.820 -18.426 -7.929 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.260 -20.216 -7.488 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.009 -17.499 -7.282 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.454 -19.295 -6.847 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.831 -17.949 -6.746 1.00 1.12 C ATOM 0 H TRP A 33 10.034 -24.358 -9.979 1.00 3.12 H new ATOM 0 HA TRP A 33 8.660 -21.722 -10.056 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.451 -22.486 -8.217 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.592 -22.116 -9.494 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.363 -19.633 -9.593 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.544 -17.383 -8.620 1.00 2.11 H new ATOM 0 HE3 TRP A 33 7.963 -21.252 -7.558 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.298 -16.461 -7.205 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.518 -19.618 -6.416 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.181 -17.253 -6.236 1.00 1.12 H new ATOM 502 N PRO A 34 9.655 -21.051 -12.278 1.00 25.13 N ATOM 503 CA PRO A 34 10.075 -20.761 -13.649 1.00 42.25 C ATOM 504 C PRO A 34 11.389 -19.981 -13.718 1.00 14.23 C ATOM 505 O PRO A 34 11.740 -19.245 -12.794 1.00 50.31 O ATOM 506 CB PRO A 34 8.914 -19.918 -14.175 1.00 31.40 C ATOM 507 CG PRO A 34 8.456 -19.150 -12.979 1.00 22.21 C ATOM 508 CD PRO A 34 8.687 -20.047 -11.784 1.00 51.42 C ATOM 0 HA PRO A 34 10.272 -21.666 -14.223 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.234 -19.254 -14.978 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.117 -20.543 -14.578 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.013 -18.218 -12.879 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.403 -18.884 -13.068 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.086 -19.490 -10.937 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.761 -20.515 -11.450 1.00 51.42 H new ATOM 516 N THR A 35 12.095 -20.132 -14.836 1.00 20.31 N ATOM 517 CA THR A 35 13.356 -19.432 -15.068 1.00 14.53 C ATOM 518 C THR A 35 13.144 -17.917 -15.148 1.00 24.53 C ATOM 519 O THR A 35 14.096 -17.139 -15.065 1.00 70.21 O ATOM 520 CB THR A 35 14.021 -19.929 -16.374 1.00 2.34 C ATOM 521 OG1 THR A 35 13.052 -19.950 -17.432 1.00 13.41 O ATOM 522 CG2 THR A 35 14.615 -21.323 -16.201 1.00 20.12 C ATOM 0 H THR A 35 11.811 -20.740 -15.604 1.00 20.31 H new ATOM 0 HA THR A 35 14.011 -19.648 -14.224 1.00 14.53 H new ATOM 0 HB THR A 35 14.830 -19.242 -16.623 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.476 -20.264 -18.258 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.074 -21.642 -17.137 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.370 -21.302 -15.415 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.826 -22.023 -15.927 1.00 20.12 H new ATOM 530 N PHE A 36 11.884 -17.510 -15.309 1.00 54.32 N ATOM 531 CA PHE A 36 11.520 -16.097 -15.398 1.00 23.33 C ATOM 532 C PHE A 36 11.469 -15.451 -14.011 1.00 20.31 C ATOM 533 O PHE A 36 11.161 -14.265 -13.881 1.00 11.01 O ATOM 534 CB PHE A 36 10.160 -15.954 -16.097 1.00 71.31 C ATOM 535 CG PHE A 36 10.094 -16.653 -17.432 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.015 -16.360 -18.426 1.00 72.31 C ATOM 537 CD2 PHE A 36 9.113 -17.601 -17.692 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.962 -16.996 -19.651 1.00 4.13 C ATOM 539 CE2 PHE A 36 9.054 -18.240 -18.916 1.00 35.02 C ATOM 540 CZ PHE A 36 9.980 -17.936 -19.897 1.00 61.34 C ATOM 0 H PHE A 36 11.091 -18.148 -15.381 1.00 54.32 H new ATOM 0 HA PHE A 36 12.284 -15.582 -15.981 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.382 -16.355 -15.447 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.943 -14.895 -16.239 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.784 -15.625 -18.240 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.388 -17.842 -16.929 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.687 -16.759 -20.415 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.286 -18.975 -19.106 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.936 -18.433 -20.855 1.00 61.34 H new ATOM 550 N ALA A 37 11.768 -16.236 -12.978 1.00 31.31 N ATOM 551 CA ALA A 37 11.758 -15.747 -11.604 1.00 2.32 C ATOM 552 C ALA A 37 12.968 -16.281 -10.839 1.00 65.11 C ATOM 553 O ALA A 37 13.498 -17.344 -11.164 1.00 71.31 O ATOM 554 CB ALA A 37 10.461 -16.150 -10.911 1.00 32.12 C ATOM 0 H ALA A 37 12.022 -17.220 -13.070 1.00 31.31 H new ATOM 0 HA ALA A 37 11.817 -14.659 -11.619 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.466 -15.779 -9.886 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.614 -15.723 -11.448 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.375 -17.237 -10.903 1.00 32.12 H new ATOM 560 N ASP A 38 13.403 -15.535 -9.829 1.00 62.40 N ATOM 561 CA ASP A 38 14.551 -15.929 -9.013 1.00 71.51 C ATOM 562 C ASP A 38 14.100 -16.875 -7.906 1.00 32.04 C ATOM 563 O ASP A 38 12.975 -16.764 -7.410 1.00 55.21 O ATOM 564 CB ASP A 38 15.230 -14.694 -8.399 1.00 73.44 C ATOM 565 CG ASP A 38 15.650 -13.668 -9.440 1.00 11.53 C ATOM 566 OD1 ASP A 38 16.731 -13.825 -10.044 1.00 71.03 O ATOM 567 OD2 ASP A 38 14.899 -12.689 -9.655 1.00 12.15 O ATOM 0 H ASP A 38 12.977 -14.650 -9.553 1.00 62.40 H new ATOM 0 HA ASP A 38 15.271 -16.439 -9.653 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.547 -14.226 -7.690 1.00 73.44 H new ATOM 0 HB3 ASP A 38 16.107 -15.011 -7.835 1.00 73.44 H new ATOM 572 N VAL A 39 14.981 -17.789 -7.517 1.00 54.22 N ATOM 573 CA VAL A 39 14.669 -18.786 -6.496 1.00 43.22 C ATOM 574 C VAL A 39 14.382 -18.109 -5.151 1.00 15.13 C ATOM 575 O VAL A 39 15.239 -17.402 -4.612 1.00 15.20 O ATOM 576 CB VAL A 39 15.829 -19.803 -6.330 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.485 -20.861 -5.282 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.169 -20.456 -7.671 1.00 12.12 C ATOM 0 H VAL A 39 15.925 -17.861 -7.896 1.00 54.22 H new ATOM 0 HA VAL A 39 13.780 -19.324 -6.824 1.00 43.22 H new ATOM 0 HB VAL A 39 16.708 -19.260 -5.981 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.315 -21.561 -5.186 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.305 -20.377 -4.322 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.589 -21.400 -5.590 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.985 -21.166 -7.534 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.293 -20.980 -8.053 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.472 -19.688 -8.383 1.00 12.12 H new ATOM 588 N PRO A 40 13.167 -18.307 -4.600 1.00 15.15 N ATOM 589 CA PRO A 40 12.752 -17.670 -3.344 1.00 14.42 C ATOM 590 C PRO A 40 13.555 -18.168 -2.139 1.00 75.04 C ATOM 591 O PRO A 40 13.689 -19.379 -1.920 1.00 54.23 O ATOM 592 CB PRO A 40 11.273 -18.058 -3.210 1.00 2.52 C ATOM 593 CG PRO A 40 11.128 -19.301 -4.020 1.00 3.34 C ATOM 594 CD PRO A 40 12.104 -19.166 -5.157 1.00 13.40 C ATOM 0 HA PRO A 40 12.919 -16.593 -3.364 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.003 -18.231 -2.168 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.622 -17.267 -3.581 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.345 -20.185 -3.421 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.109 -19.410 -4.391 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.493 -20.135 -5.469 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.640 -18.713 -6.033 1.00 13.40 H new ATOM 602 N ALA A 41 14.079 -17.223 -1.360 1.00 33.41 N ATOM 603 CA ALA A 41 14.871 -17.545 -0.179 1.00 52.11 C ATOM 604 C ALA A 41 14.090 -18.459 0.759 1.00 43.14 C ATOM 605 O ALA A 41 12.944 -18.163 1.118 1.00 23.12 O ATOM 606 CB ALA A 41 15.284 -16.272 0.542 1.00 52.40 C ATOM 0 H ALA A 41 13.967 -16.223 -1.529 1.00 33.41 H new ATOM 0 HA ALA A 41 15.770 -18.071 -0.500 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.875 -16.527 1.422 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.880 -15.652 -0.128 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.394 -15.723 0.849 1.00 52.40 H new ATOM 612 N GLY A 42 14.717 -19.562 1.150 1.00 10.21 N ATOM 613 CA GLY A 42 14.053 -20.564 1.964 1.00 25.41 C ATOM 614 C GLY A 42 13.789 -21.832 1.177 1.00 61.12 C ATOM 615 O GLY A 42 13.589 -22.903 1.754 1.00 34.40 O ATOM 0 H GLY A 42 15.685 -19.782 0.915 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.669 -20.795 2.833 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.111 -20.164 2.339 1.00 25.41 H new ATOM 619 N TRP A 43 13.799 -21.712 -0.151 1.00 42.44 N ATOM 620 CA TRP A 43 13.591 -22.854 -1.037 1.00 35.33 C ATOM 621 C TRP A 43 14.885 -23.176 -1.779 1.00 5.14 C ATOM 622 O TRP A 43 15.526 -22.279 -2.327 1.00 44.43 O ATOM 623 CB TRP A 43 12.470 -22.547 -2.040 1.00 0.31 C ATOM 624 CG TRP A 43 11.151 -22.242 -1.389 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.822 -21.113 -0.694 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.984 -23.074 -1.377 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.528 -21.194 -0.248 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.991 -22.386 -0.653 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.682 -24.332 -1.906 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.719 -22.914 -0.448 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.419 -24.854 -1.700 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.450 -24.145 -0.975 1.00 1.41 C ATOM 0 H TRP A 43 13.950 -20.828 -0.638 1.00 42.44 H new ATOM 0 HA TRP A 43 13.299 -23.718 -0.440 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.767 -21.698 -2.656 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.348 -23.399 -2.709 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.485 -20.278 -0.521 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.044 -20.481 0.298 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.422 -24.886 -2.465 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.971 -22.369 0.109 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.174 -25.825 -2.104 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.472 -24.581 -0.831 1.00 1.41 H new ATOM 643 N ARG A 44 15.282 -24.448 -1.775 1.00 11.32 N ATOM 644 CA ARG A 44 16.490 -24.887 -2.479 1.00 5.43 C ATOM 645 C ARG A 44 16.118 -25.694 -3.717 1.00 3.31 C ATOM 646 O ARG A 44 15.126 -26.427 -3.715 1.00 13.14 O ATOM 647 CB ARG A 44 17.398 -25.709 -1.550 1.00 25.21 C ATOM 648 CG ARG A 44 16.769 -26.998 -1.027 1.00 12.21 C ATOM 649 CD ARG A 44 17.681 -27.707 -0.030 1.00 42.25 C ATOM 650 NE ARG A 44 18.859 -28.303 -0.671 1.00 33.10 N ATOM 651 CZ ARG A 44 20.125 -27.984 -0.375 1.00 75.23 C ATOM 652 NH1 ARG A 44 20.396 -26.994 0.472 1.00 51.22 N ATOM 653 NH2 ARG A 44 21.125 -28.642 -0.941 1.00 70.20 N ATOM 0 H ARG A 44 14.784 -25.196 -1.291 1.00 11.32 H new ATOM 0 HA ARG A 44 17.043 -24.002 -2.794 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.314 -25.958 -2.086 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.684 -25.089 -0.701 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.816 -26.770 -0.550 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.556 -27.664 -1.863 1.00 12.21 H new ATOM 0 HD2 ARG A 44 18.006 -26.996 0.730 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.117 -28.486 0.483 1.00 42.25 H new ATOM 0 HE ARG A 44 18.702 -29.008 -1.391 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.635 -26.469 0.903 1.00 51.22 H new ATOM 0 HH12 ARG A 44 21.365 -26.760 0.690 1.00 51.22 H new ATOM 0 HH21 ARG A 44 20.931 -29.393 -1.603 1.00 70.20 H new ATOM 0 HH22 ARG A 44 22.089 -28.398 -0.715 1.00 70.20 H new ATOM 667 N VAL A 45 16.913 -25.542 -4.772 1.00 33.52 N ATOM 668 CA VAL A 45 16.653 -26.215 -6.037 1.00 3.11 C ATOM 669 C VAL A 45 17.029 -27.695 -5.948 1.00 0.20 C ATOM 670 O VAL A 45 18.204 -28.033 -5.799 1.00 14.01 O ATOM 671 CB VAL A 45 17.452 -25.569 -7.196 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.052 -26.192 -8.531 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.261 -24.054 -7.226 1.00 40.23 C ATOM 0 H VAL A 45 17.747 -24.955 -4.774 1.00 33.52 H new ATOM 0 HA VAL A 45 15.587 -26.115 -6.239 1.00 3.11 H new ATOM 0 HB VAL A 45 18.511 -25.765 -7.025 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.623 -25.727 -9.335 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.260 -27.262 -8.510 1.00 31.31 H new ATOM 0 HG13 VAL A 45 15.987 -26.033 -8.702 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.835 -23.631 -8.051 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.205 -23.823 -7.363 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.607 -23.625 -6.286 1.00 40.23 H new ATOM 683 N VAL A 46 16.033 -28.568 -6.028 1.00 33.24 N ATOM 684 CA VAL A 46 16.271 -30.007 -6.011 1.00 13.35 C ATOM 685 C VAL A 46 16.483 -30.517 -7.430 1.00 21.32 C ATOM 686 O VAL A 46 17.244 -31.459 -7.658 1.00 22.43 O ATOM 687 CB VAL A 46 15.097 -30.774 -5.353 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.653 -30.058 -4.094 1.00 54.42 C ATOM 689 CG2 VAL A 46 13.920 -30.947 -6.311 1.00 11.10 C ATOM 0 H VAL A 46 15.051 -28.305 -6.105 1.00 33.24 H new ATOM 0 HA VAL A 46 17.167 -30.186 -5.417 1.00 13.35 H new ATOM 0 HB VAL A 46 15.454 -31.771 -5.095 1.00 43.02 H new ATOM 0 HG11 VAL A 46 13.827 -30.603 -3.637 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.486 -30.006 -3.392 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.326 -29.049 -4.345 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.119 -31.490 -5.809 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.556 -29.967 -6.621 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.244 -31.507 -7.188 1.00 11.10 H new ATOM 699 N PHE A 47 15.804 -29.883 -8.380 1.00 63.21 N ATOM 700 CA PHE A 47 15.919 -30.248 -9.787 1.00 72.55 C ATOM 701 C PHE A 47 16.156 -28.985 -10.602 1.00 11.21 C ATOM 702 O PHE A 47 15.351 -28.056 -10.542 1.00 10.30 O ATOM 703 CB PHE A 47 14.639 -30.965 -10.257 1.00 21.25 C ATOM 704 CG PHE A 47 14.829 -31.863 -11.461 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.229 -31.345 -12.686 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.615 -33.229 -11.360 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.409 -32.173 -13.779 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.795 -34.059 -12.450 1.00 61.52 C ATOM 709 CZ PHE A 47 15.192 -33.530 -13.660 1.00 51.14 C ATOM 0 H PHE A 47 15.165 -29.109 -8.199 1.00 63.21 H new ATOM 0 HA PHE A 47 16.757 -30.931 -9.925 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.248 -31.562 -9.433 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.884 -30.215 -10.494 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.401 -30.284 -12.786 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.303 -33.650 -10.416 1.00 35.11 H new ATOM 0 HE1 PHE A 47 15.720 -31.757 -14.726 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.625 -35.121 -12.354 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.333 -34.177 -14.513 1.00 51.14 H new ATOM 719 N GLY A 48 17.267 -28.942 -11.332 1.00 65.51 N ATOM 720 CA GLY A 48 17.607 -27.771 -12.124 1.00 3.32 C ATOM 721 C GLY A 48 16.601 -27.496 -13.224 1.00 73.14 C ATOM 722 O GLY A 48 15.682 -28.288 -13.446 1.00 32.53 O ATOM 0 H GLY A 48 17.943 -29.703 -11.390 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.671 -26.901 -11.470 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.593 -27.910 -12.566 1.00 3.32 H new ATOM 726 N GLU A 49 16.776 -26.371 -13.911 1.00 43.12 N ATOM 727 CA GLU A 49 15.893 -25.987 -15.009 1.00 43.14 C ATOM 728 C GLU A 49 15.815 -27.095 -16.063 1.00 60.45 C ATOM 729 O GLU A 49 16.815 -27.434 -16.708 1.00 2.22 O ATOM 730 CB GLU A 49 16.365 -24.666 -15.640 1.00 51.44 C ATOM 731 CG GLU A 49 17.864 -24.618 -15.925 1.00 44.04 C ATOM 732 CD GLU A 49 18.275 -23.427 -16.774 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.564 -22.349 -16.211 1.00 54.24 O ATOM 734 OE2 GLU A 49 18.321 -23.567 -18.015 1.00 63.23 O ATOM 0 H GLU A 49 17.526 -25.705 -13.725 1.00 43.12 H new ATOM 0 HA GLU A 49 14.891 -25.838 -14.605 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.823 -24.505 -16.572 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.105 -23.843 -14.974 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.406 -24.586 -14.980 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.160 -25.536 -16.432 1.00 44.04 H new ATOM 741 N ALA A 50 14.627 -27.667 -16.209 1.00 15.04 N ATOM 742 CA ALA A 50 14.371 -28.746 -17.157 1.00 15.21 C ATOM 743 C ALA A 50 12.994 -28.568 -17.790 1.00 3.12 C ATOM 744 O ALA A 50 12.197 -27.746 -17.329 1.00 24.11 O ATOM 745 CB ALA A 50 14.470 -30.101 -16.460 1.00 15.15 C ATOM 0 H ALA A 50 13.806 -27.394 -15.669 1.00 15.04 H new ATOM 0 HA ALA A 50 15.124 -28.711 -17.944 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.276 -30.896 -17.180 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.470 -30.224 -16.044 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.734 -30.152 -15.657 1.00 15.15 H new ATOM 751 N SER A 51 12.732 -29.307 -18.864 1.00 24.24 N ATOM 752 CA SER A 51 11.436 -29.268 -19.529 1.00 52.43 C ATOM 753 C SER A 51 10.316 -29.597 -18.530 1.00 62.51 C ATOM 754 O SER A 51 10.457 -30.495 -17.705 1.00 55.12 O ATOM 755 CB SER A 51 11.435 -30.250 -20.705 1.00 22.31 C ATOM 756 OG SER A 51 12.471 -29.939 -21.624 1.00 22.35 O ATOM 0 H SER A 51 13.404 -29.943 -19.293 1.00 24.24 H new ATOM 0 HA SER A 51 11.254 -28.265 -19.915 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.565 -31.267 -20.335 1.00 22.31 H new ATOM 0 HB3 SER A 51 10.471 -30.216 -21.212 1.00 22.31 H new ATOM 0 HG SER A 51 12.453 -30.579 -22.366 1.00 22.35 H new ATOM 762 N ARG A 52 9.201 -28.873 -18.627 1.00 22.34 N ATOM 763 CA ARG A 52 8.130 -28.936 -17.624 1.00 33.32 C ATOM 764 C ARG A 52 7.747 -30.378 -17.262 1.00 54.14 C ATOM 765 O ARG A 52 7.400 -30.664 -16.116 1.00 52.31 O ATOM 766 CB ARG A 52 6.891 -28.182 -18.139 1.00 3.52 C ATOM 767 CG ARG A 52 5.884 -27.817 -17.102 1.00 42.23 C ATOM 768 CD ARG A 52 4.857 -28.879 -16.925 1.00 23.53 C ATOM 769 NE ARG A 52 4.328 -29.405 -18.192 1.00 22.00 N ATOM 770 CZ ARG A 52 4.023 -30.691 -18.413 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.251 -31.609 -17.478 1.00 61.40 N ATOM 772 NH2 ARG A 52 3.489 -31.056 -19.571 1.00 1.50 N ATOM 0 H ARG A 52 9.012 -28.230 -19.396 1.00 22.34 H new ATOM 0 HA ARG A 52 8.507 -28.464 -16.717 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.223 -27.270 -18.635 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.402 -28.796 -18.895 1.00 3.52 H new ATOM 0 HG2 ARG A 52 6.389 -27.639 -16.153 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.396 -26.884 -17.383 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.290 -29.700 -16.353 1.00 23.53 H new ATOM 0 HD3 ARG A 52 4.032 -28.480 -16.335 1.00 23.53 H new ATOM 0 HE ARG A 52 4.183 -28.745 -18.956 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.661 -31.336 -16.585 1.00 61.40 H new ATOM 0 HH12 ARG A 52 4.016 -32.586 -17.654 1.00 61.40 H new ATOM 0 HH21 ARG A 52 3.311 -30.358 -20.293 1.00 1.50 H new ATOM 0 HH22 ARG A 52 3.257 -32.035 -19.740 1.00 1.50 H new ATOM 786 N ALA A 53 7.806 -31.277 -18.239 1.00 30.50 N ATOM 787 CA ALA A 53 7.386 -32.662 -18.031 1.00 22.15 C ATOM 788 C ALA A 53 8.312 -33.398 -17.063 1.00 62.54 C ATOM 789 O ALA A 53 7.842 -34.120 -16.184 1.00 54.12 O ATOM 790 CB ALA A 53 7.317 -33.395 -19.361 1.00 32.44 C ATOM 0 H ALA A 53 8.139 -31.074 -19.181 1.00 30.50 H new ATOM 0 HA ALA A 53 6.393 -32.643 -17.581 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.003 -34.425 -19.193 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.598 -32.899 -20.013 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.300 -33.387 -19.832 1.00 32.44 H new ATOM 796 N SER A 54 9.623 -33.206 -17.216 1.00 73.43 N ATOM 797 CA SER A 54 10.595 -33.860 -16.342 1.00 14.52 C ATOM 798 C SER A 54 10.421 -33.341 -14.917 1.00 44.42 C ATOM 799 O SER A 54 10.440 -34.109 -13.946 1.00 24.13 O ATOM 800 CB SER A 54 12.022 -33.599 -16.844 1.00 35.32 C ATOM 801 OG SER A 54 12.242 -32.217 -17.039 1.00 32.13 O ATOM 0 H SER A 54 10.033 -32.607 -17.932 1.00 73.43 H new ATOM 0 HA SER A 54 10.426 -34.937 -16.352 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.742 -33.988 -16.124 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.186 -34.133 -17.780 1.00 35.32 H new ATOM 0 HG SER A 54 11.381 -31.752 -17.083 1.00 32.13 H new ATOM 807 N CYS A 55 10.228 -32.030 -14.815 1.00 64.42 N ATOM 808 CA CYS A 55 9.970 -31.376 -13.543 1.00 0.12 C ATOM 809 C CYS A 55 8.760 -32.006 -12.850 1.00 61.34 C ATOM 810 O CYS A 55 8.843 -32.438 -11.699 1.00 2.11 O ATOM 811 CB CYS A 55 9.720 -29.885 -13.775 1.00 24.25 C ATOM 812 SG CYS A 55 10.962 -29.082 -14.814 1.00 34.22 S ATOM 0 H CYS A 55 10.247 -31.394 -15.612 1.00 64.42 H new ATOM 0 HA CYS A 55 10.841 -31.503 -12.900 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.740 -29.759 -14.235 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.686 -29.379 -12.810 1.00 24.25 H new ATOM 0 HG CYS A 55 11.541 -28.131 -14.142 1.00 34.22 H new ATOM 818 N VAL A 56 7.641 -32.071 -13.571 1.00 30.54 N ATOM 819 CA VAL A 56 6.401 -32.616 -13.025 1.00 40.14 C ATOM 820 C VAL A 56 6.567 -34.088 -12.652 1.00 14.44 C ATOM 821 O VAL A 56 6.088 -34.524 -11.608 1.00 25.45 O ATOM 822 CB VAL A 56 5.220 -32.453 -14.013 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.981 -33.210 -13.527 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.901 -30.974 -14.217 1.00 22.04 C ATOM 0 H VAL A 56 7.569 -31.752 -14.537 1.00 30.54 H new ATOM 0 HA VAL A 56 6.172 -32.047 -12.124 1.00 40.14 H new ATOM 0 HB VAL A 56 5.517 -32.883 -14.970 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.169 -33.076 -14.242 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.215 -34.271 -13.438 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.676 -32.823 -12.555 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.069 -30.874 -14.914 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.630 -30.525 -13.261 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.776 -30.465 -14.622 1.00 22.04 H new ATOM 834 N GLU A 57 7.256 -34.837 -13.506 1.00 20.53 N ATOM 835 CA GLU A 57 7.500 -36.256 -13.266 1.00 63.13 C ATOM 836 C GLU A 57 8.242 -36.446 -11.944 1.00 50.11 C ATOM 837 O GLU A 57 7.901 -37.325 -11.149 1.00 23.30 O ATOM 838 CB GLU A 57 8.304 -36.864 -14.425 1.00 41.24 C ATOM 839 CG GLU A 57 8.474 -38.376 -14.329 1.00 22.23 C ATOM 840 CD GLU A 57 9.225 -38.955 -15.516 1.00 72.21 C ATOM 841 OE1 GLU A 57 8.608 -39.140 -16.586 1.00 62.23 O ATOM 842 OE2 GLU A 57 10.438 -39.226 -15.388 1.00 2.33 O ATOM 0 H GLU A 57 7.657 -34.484 -14.375 1.00 20.53 H new ATOM 0 HA GLU A 57 6.541 -36.771 -13.205 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.808 -36.622 -15.365 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.289 -36.398 -14.455 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.009 -38.620 -13.411 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.492 -38.845 -14.261 1.00 22.23 H new ATOM 849 N TYR A 58 9.241 -35.597 -11.707 1.00 31.40 N ATOM 850 CA TYR A 58 10.010 -35.649 -10.466 1.00 21.01 C ATOM 851 C TYR A 58 9.127 -35.291 -9.264 1.00 34.14 C ATOM 852 O TYR A 58 9.031 -36.060 -8.306 1.00 14.54 O ATOM 853 CB TYR A 58 11.217 -34.705 -10.539 1.00 21.12 C ATOM 854 CG TYR A 58 12.080 -34.740 -9.292 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.069 -35.706 -9.129 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.893 -33.819 -8.267 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.846 -35.748 -7.988 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.664 -33.859 -7.126 1.00 50.22 C ATOM 859 CZ TYR A 58 13.638 -34.822 -6.990 1.00 32.20 C ATOM 860 OH TYR A 58 14.404 -34.861 -5.848 1.00 3.54 O ATOM 0 H TYR A 58 9.536 -34.867 -12.356 1.00 31.40 H new ATOM 0 HA TYR A 58 10.373 -36.668 -10.335 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.827 -34.971 -11.402 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.864 -33.686 -10.700 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.232 -36.436 -9.909 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.131 -33.060 -8.367 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.612 -36.502 -7.879 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.504 -33.136 -6.340 1.00 50.22 H new ATOM 0 HH TYR A 58 14.130 -34.138 -5.246 1.00 3.54 H new ATOM 870 N VAL A 59 8.475 -34.126 -9.330 1.00 73.44 N ATOM 871 CA VAL A 59 7.591 -33.662 -8.253 1.00 43.10 C ATOM 872 C VAL A 59 6.546 -34.722 -7.912 1.00 65.21 C ATOM 873 O VAL A 59 6.279 -34.995 -6.739 1.00 73.20 O ATOM 874 CB VAL A 59 6.850 -32.353 -8.640 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.924 -31.901 -7.509 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.840 -31.249 -9.000 1.00 61.22 C ATOM 0 H VAL A 59 8.542 -33.484 -10.120 1.00 73.44 H new ATOM 0 HA VAL A 59 8.228 -33.472 -7.389 1.00 43.10 H new ATOM 0 HB VAL A 59 6.241 -32.559 -9.520 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.415 -30.982 -7.801 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.186 -32.678 -7.311 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.511 -31.720 -6.609 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.294 -30.344 -9.267 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.485 -31.045 -8.145 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.449 -31.568 -9.846 1.00 61.22 H new