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 25 ASN : amide:sc= 1.12 K(o=1.9,f=-3.2!) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.816 K(o=1.9,f=-5.9!) USER MOD Single : A 19 MET CE :methyl 158:sc= -2.23 (180deg=-2.98) USER MOD Single : A 30 HIS : no HE2:sc= -0.474 K(o=-0.47,f=-2.6!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0783 USER MOD Single : A 35 THR OG1 : rot -91:sc= 0.0783 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot -131:sc= 0.135 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.950 -24.306 -21.878 1.00 22.32 N ATOM 240 CA GLY A 18 9.792 -23.510 -21.008 1.00 55.12 C ATOM 241 C GLY A 18 10.476 -24.368 -19.964 1.00 21.01 C ATOM 242 O GLY A 18 9.887 -25.325 -19.457 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.543 -22.990 -21.602 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.190 -22.746 -20.516 1.00 55.12 H new ATOM 246 N MET A 19 11.723 -24.047 -19.646 1.00 71.05 N ATOM 247 CA MET A 19 12.469 -24.812 -18.656 1.00 33.54 C ATOM 248 C MET A 19 12.219 -24.227 -17.268 1.00 63.41 C ATOM 249 O MET A 19 12.378 -23.021 -17.052 1.00 61.02 O ATOM 250 CB MET A 19 13.970 -24.794 -18.982 1.00 64.03 C ATOM 251 CG MET A 19 14.298 -25.153 -20.430 1.00 15.00 C ATOM 252 SD MET A 19 14.188 -26.921 -20.777 1.00 45.42 S ATOM 253 CE MET A 19 15.692 -27.507 -20.001 1.00 24.42 C ATOM 0 H MET A 19 12.237 -23.267 -20.056 1.00 71.05 H new ATOM 0 HA MET A 19 12.130 -25.848 -18.675 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.366 -23.802 -18.766 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.483 -25.492 -18.321 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.617 -24.618 -21.092 1.00 15.00 H new ATOM 0 HG3 MET A 19 15.305 -24.807 -20.662 1.00 15.00 H new ATOM 0 HE1 MET A 19 15.596 -28.570 -19.778 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.534 -27.352 -20.676 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.863 -26.956 -19.076 1.00 24.42 H new ATOM 263 N PHE A 20 11.814 -25.083 -16.336 1.00 61.25 N ATOM 264 CA PHE A 20 11.510 -24.669 -14.968 1.00 32.04 C ATOM 265 C PHE A 20 12.246 -25.583 -13.984 1.00 71.52 C ATOM 266 O PHE A 20 12.472 -26.756 -14.280 1.00 70.12 O ATOM 267 CB PHE A 20 9.994 -24.746 -14.697 1.00 3.13 C ATOM 268 CG PHE A 20 9.113 -24.402 -15.878 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.160 -23.148 -16.467 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.228 -25.342 -16.392 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.347 -22.840 -17.544 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.413 -25.037 -17.465 1.00 71.41 C ATOM 273 CZ PHE A 20 7.474 -23.785 -18.041 1.00 15.24 C ATOM 0 H PHE A 20 11.687 -26.081 -16.505 1.00 61.25 H new ATOM 0 HA PHE A 20 11.837 -23.637 -14.837 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.751 -25.755 -14.364 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.753 -24.072 -13.875 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.839 -22.402 -16.081 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.177 -26.325 -15.947 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.396 -21.860 -17.995 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.729 -25.778 -17.852 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.839 -23.545 -18.881 1.00 15.24 H new ATOM 283 N PHE A 21 12.604 -25.055 -12.822 1.00 10.12 N ATOM 284 CA PHE A 21 13.323 -25.835 -11.808 1.00 12.01 C ATOM 285 C PHE A 21 12.412 -26.182 -10.632 1.00 31.14 C ATOM 286 O PHE A 21 11.523 -25.408 -10.278 1.00 62.34 O ATOM 287 CB PHE A 21 14.585 -25.091 -11.320 1.00 11.41 C ATOM 288 CG PHE A 21 14.544 -23.595 -11.482 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.931 -23.015 -12.680 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.136 -22.770 -10.444 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.911 -21.647 -12.841 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.116 -21.397 -10.600 1.00 22.23 C ATOM 293 CZ PHE A 21 14.505 -20.835 -11.801 1.00 73.54 C ATOM 0 H PHE A 21 12.411 -24.090 -12.552 1.00 10.12 H new ATOM 0 HA PHE A 21 13.642 -26.766 -12.276 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.741 -25.323 -10.266 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.448 -25.477 -11.862 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.252 -23.643 -13.497 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.831 -23.205 -9.504 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.213 -21.210 -13.781 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.797 -20.764 -9.785 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.491 -19.762 -11.926 1.00 73.54 H new ATOM 303 N VAL A 22 12.640 -27.352 -10.034 1.00 32.43 N ATOM 304 CA VAL A 22 11.850 -27.806 -8.899 1.00 52.22 C ATOM 305 C VAL A 22 12.603 -27.497 -7.608 1.00 31.51 C ATOM 306 O VAL A 22 13.774 -27.880 -7.455 1.00 75.34 O ATOM 307 CB VAL A 22 11.530 -29.328 -8.972 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.673 -29.756 -7.780 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.845 -29.677 -10.295 1.00 1.01 C ATOM 0 H VAL A 22 13.371 -28.003 -10.322 1.00 32.43 H new ATOM 0 HA VAL A 22 10.898 -27.275 -8.921 1.00 52.22 H new ATOM 0 HB VAL A 22 12.470 -29.878 -8.927 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.460 -30.823 -7.849 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.210 -29.553 -6.854 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.737 -29.198 -7.786 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.631 -30.745 -10.323 1.00 1.01 H new ATOM 0 HG22 VAL A 22 9.913 -29.118 -10.381 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.502 -29.416 -11.125 1.00 1.01 H new ATOM 319 N LEU A 23 11.929 -26.790 -6.702 1.00 13.42 N ATOM 320 CA LEU A 23 12.524 -26.341 -5.443 1.00 60.42 C ATOM 321 C LEU A 23 11.945 -27.133 -4.273 1.00 65.53 C ATOM 322 O LEU A 23 10.960 -27.860 -4.436 1.00 63.14 O ATOM 323 CB LEU A 23 12.234 -24.846 -5.231 1.00 73.02 C ATOM 324 CG LEU A 23 12.592 -23.923 -6.407 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.146 -22.490 -6.128 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.084 -23.969 -6.702 1.00 32.23 C ATOM 0 H LEU A 23 10.955 -26.512 -6.820 1.00 13.42 H new ATOM 0 HA LEU A 23 13.601 -26.503 -5.491 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.173 -24.728 -5.011 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.781 -24.510 -4.350 1.00 73.02 H new ATOM 0 HG LEU A 23 12.060 -24.283 -7.288 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.410 -21.856 -6.974 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.066 -22.467 -5.980 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.643 -22.123 -5.230 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.310 -23.307 -7.538 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.639 -23.644 -5.822 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.373 -24.988 -6.958 1.00 32.23 H new ATOM 338 N ILE A 24 12.551 -26.984 -3.096 1.00 4.03 N ATOM 339 CA ILE A 24 12.030 -27.607 -1.883 1.00 14.44 C ATOM 340 C ILE A 24 12.330 -26.756 -0.650 1.00 20.22 C ATOM 341 O ILE A 24 13.317 -26.011 -0.613 1.00 63.42 O ATOM 342 CB ILE A 24 12.615 -29.027 -1.658 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.797 -29.794 -0.603 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.083 -28.949 -1.235 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.369 -31.152 -0.255 1.00 72.04 C ATOM 0 H ILE A 24 13.402 -26.438 -2.958 1.00 4.03 H new ATOM 0 HA ILE A 24 10.952 -27.687 -2.023 1.00 14.44 H new ATOM 0 HB ILE A 24 12.555 -29.568 -2.603 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.736 -29.192 0.304 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.778 -29.922 -0.969 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.472 -29.956 -1.083 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.660 -28.451 -2.014 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.164 -28.385 -0.306 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.739 -31.631 0.494 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.404 -31.772 -1.151 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.377 -31.031 0.142 1.00 72.04 H new ATOM 357 N ASN A 25 11.452 -26.867 0.344 1.00 75.55 N ATOM 358 CA ASN A 25 11.690 -26.331 1.678 1.00 14.42 C ATOM 359 C ASN A 25 11.654 -27.488 2.674 1.00 33.01 C ATOM 360 O ASN A 25 10.956 -28.483 2.443 1.00 70.04 O ATOM 361 CB ASN A 25 10.638 -25.282 2.054 1.00 41.24 C ATOM 362 CG ASN A 25 10.933 -24.619 3.386 1.00 20.01 C ATOM 363 OD1 ASN A 25 12.090 -24.507 3.795 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.895 -24.172 4.072 1.00 44.54 N ATOM 0 H ASN A 25 10.551 -27.334 0.244 1.00 75.55 H new ATOM 0 HA ASN A 25 12.663 -25.840 1.698 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.593 -24.521 1.275 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.657 -25.754 2.096 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.037 -23.716 4.973 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.952 -24.283 3.700 1.00 44.54 H new ATOM 371 N ASP A 26 12.351 -27.317 3.798 1.00 0.51 N ATOM 372 CA ASP A 26 12.667 -28.417 4.730 1.00 41.45 C ATOM 373 C ASP A 26 11.436 -29.205 5.171 1.00 23.42 C ATOM 374 O ASP A 26 11.550 -30.366 5.563 1.00 60.33 O ATOM 375 CB ASP A 26 13.419 -27.887 5.957 1.00 15.32 C ATOM 376 CG ASP A 26 14.823 -27.419 5.614 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.677 -28.277 5.295 1.00 61.30 O ATOM 378 OD2 ASP A 26 15.084 -26.197 5.654 1.00 61.45 O ATOM 0 H ASP A 26 12.716 -26.412 4.095 1.00 0.51 H new ATOM 0 HA ASP A 26 13.305 -29.109 4.180 1.00 41.45 H new ATOM 0 HB2 ASP A 26 12.859 -27.060 6.394 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.474 -28.670 6.713 1.00 15.32 H new ATOM 383 N GLU A 27 10.264 -28.587 5.099 1.00 22.54 N ATOM 384 CA GLU A 27 9.002 -29.278 5.368 1.00 61.02 C ATOM 385 C GLU A 27 8.611 -30.184 4.187 1.00 61.13 C ATOM 386 O GLU A 27 7.452 -30.576 4.051 1.00 71.33 O ATOM 387 CB GLU A 27 7.888 -28.254 5.648 1.00 25.02 C ATOM 388 CG GLU A 27 8.077 -27.442 6.933 1.00 4.32 C ATOM 389 CD GLU A 27 9.072 -26.296 6.791 1.00 34.53 C ATOM 390 OE1 GLU A 27 10.287 -26.519 6.973 1.00 24.01 O ATOM 391 OE2 GLU A 27 8.634 -25.156 6.516 1.00 73.21 O ATOM 0 H GLU A 27 10.157 -27.602 4.855 1.00 22.54 H new ATOM 0 HA GLU A 27 9.135 -29.906 6.249 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.825 -27.566 4.805 1.00 25.02 H new ATOM 0 HB3 GLU A 27 6.935 -28.780 5.703 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.113 -27.039 7.243 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.414 -28.108 7.727 1.00 4.32 H new ATOM 398 N GLU A 28 9.600 -30.523 3.355 1.00 74.33 N ATOM 399 CA GLU A 28 9.393 -31.290 2.132 1.00 5.20 C ATOM 400 C GLU A 28 8.441 -30.560 1.201 1.00 42.14 C ATOM 401 O GLU A 28 7.789 -31.170 0.348 1.00 30.30 O ATOM 402 CB GLU A 28 8.890 -32.713 2.420 1.00 11.13 C ATOM 403 CG GLU A 28 9.912 -33.587 3.149 1.00 44.12 C ATOM 404 CD GLU A 28 9.767 -35.070 2.832 1.00 45.01 C ATOM 405 OE1 GLU A 28 8.727 -35.472 2.265 1.00 15.51 O ATOM 406 OE2 GLU A 28 10.705 -35.838 3.137 1.00 33.23 O ATOM 0 H GLU A 28 10.574 -30.268 3.517 1.00 74.33 H new ATOM 0 HA GLU A 28 10.361 -31.386 1.640 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.981 -32.654 3.019 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.620 -33.192 1.479 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.917 -33.261 2.880 1.00 44.12 H new ATOM 0 HG3 GLU A 28 9.806 -33.440 4.224 1.00 44.12 H new ATOM 413 N GLN A 29 8.404 -29.238 1.332 1.00 64.21 N ATOM 414 CA GLN A 29 7.532 -28.432 0.493 1.00 51.25 C ATOM 415 C GLN A 29 8.166 -28.324 -0.883 1.00 33.51 C ATOM 416 O GLN A 29 9.237 -27.751 -1.024 1.00 74.21 O ATOM 417 CB GLN A 29 7.324 -27.042 1.107 1.00 71.23 C ATOM 418 CG GLN A 29 6.609 -27.064 2.457 1.00 15.21 C ATOM 419 CD GLN A 29 6.504 -25.686 3.091 1.00 15.23 C ATOM 420 OE1 GLN A 29 7.366 -24.833 2.890 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.452 -25.463 3.865 1.00 41.25 N ATOM 0 H GLN A 29 8.961 -28.709 2.003 1.00 64.21 H new ATOM 0 HA GLN A 29 6.552 -28.902 0.414 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.294 -26.560 1.228 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.749 -26.431 0.412 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.608 -27.476 2.326 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.142 -27.731 3.135 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.758 -26.197 4.007 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.336 -24.557 4.319 1.00 41.25 H new ATOM 430 N HIS A 30 7.502 -28.869 -1.888 1.00 71.42 N ATOM 431 CA HIS A 30 8.068 -28.947 -3.230 1.00 42.33 C ATOM 432 C HIS A 30 7.142 -28.276 -4.229 1.00 72.03 C ATOM 433 O HIS A 30 5.919 -28.377 -4.114 1.00 21.01 O ATOM 434 CB HIS A 30 8.339 -30.413 -3.616 1.00 50.11 C ATOM 435 CG HIS A 30 7.194 -31.350 -3.356 1.00 63.33 C ATOM 436 ND1 HIS A 30 7.046 -32.050 -2.174 1.00 62.20 N ATOM 437 CD2 HIS A 30 6.146 -31.715 -4.136 1.00 60.32 C ATOM 438 CE1 HIS A 30 5.964 -32.803 -2.240 1.00 74.33 C ATOM 439 NE2 HIS A 30 5.399 -32.620 -3.418 1.00 40.22 N ATOM 0 H HIS A 30 6.566 -29.266 -1.802 1.00 71.42 H new ATOM 0 HA HIS A 30 9.021 -28.418 -3.243 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.592 -30.455 -4.675 1.00 50.11 H new ATOM 0 HB3 HIS A 30 9.211 -30.765 -3.065 1.00 50.11 H new ATOM 0 HD1 HIS A 30 7.676 -31.994 -1.374 1.00 62.20 H new ATOM 0 HD2 HIS A 30 5.937 -31.361 -5.135 1.00 60.32 H new ATOM 0 HE1 HIS A 30 5.602 -33.458 -1.461 1.00 74.33 H new ATOM 448 N SER A 31 7.731 -27.607 -5.210 1.00 35.33 N ATOM 449 CA SER A 31 6.993 -26.788 -6.148 1.00 44.32 C ATOM 450 C SER A 31 7.873 -26.516 -7.358 1.00 41.34 C ATOM 451 O SER A 31 9.064 -26.851 -7.359 1.00 42.53 O ATOM 452 CB SER A 31 6.564 -25.469 -5.483 1.00 53.22 C ATOM 453 OG SER A 31 5.747 -24.688 -6.345 1.00 51.33 O ATOM 0 H SER A 31 8.738 -27.620 -5.374 1.00 35.33 H new ATOM 0 HA SER A 31 6.091 -27.312 -6.465 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.020 -25.685 -4.563 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.449 -24.897 -5.204 1.00 53.22 H new ATOM 0 HG SER A 31 5.491 -23.858 -5.890 1.00 51.33 H new ATOM 459 N LEU A 32 7.291 -25.900 -8.372 1.00 3.13 N ATOM 460 CA LEU A 32 7.974 -25.676 -9.633 1.00 2.12 C ATOM 461 C LEU A 32 8.089 -24.180 -9.912 1.00 23.13 C ATOM 462 O LEU A 32 7.116 -23.434 -9.762 1.00 0.03 O ATOM 463 CB LEU A 32 7.208 -26.400 -10.740 1.00 20.23 C ATOM 464 CG LEU A 32 7.863 -26.382 -12.129 1.00 74.50 C ATOM 465 CD1 LEU A 32 9.247 -27.019 -12.075 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.977 -27.090 -13.154 1.00 54.31 C ATOM 0 H LEU A 32 6.336 -25.543 -8.345 1.00 3.13 H new ATOM 0 HA LEU A 32 8.988 -26.074 -9.590 1.00 2.12 H new ATOM 0 HB2 LEU A 32 7.067 -27.438 -10.439 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.217 -25.954 -10.821 1.00 20.23 H new ATOM 0 HG LEU A 32 7.977 -25.344 -12.442 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.696 -26.998 -13.068 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.876 -26.463 -11.380 1.00 31.30 H new ATOM 0 HD13 LEU A 32 9.159 -28.052 -11.739 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.460 -27.066 -14.131 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.825 -28.126 -12.850 1.00 54.31 H new ATOM 0 HD23 LEU A 32 6.013 -26.584 -13.213 1.00 54.31 H new ATOM 478 N TRP A 33 9.280 -23.750 -10.316 1.00 3.12 N ATOM 479 CA TRP A 33 9.590 -22.331 -10.455 1.00 32.24 C ATOM 480 C TRP A 33 10.194 -22.058 -11.838 1.00 54.31 C ATOM 481 O TRP A 33 11.113 -22.760 -12.263 1.00 25.10 O ATOM 482 CB TRP A 33 10.574 -21.929 -9.347 1.00 63.34 C ATOM 483 CG TRP A 33 10.503 -20.485 -8.953 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.337 -19.479 -9.347 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.543 -19.890 -8.070 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.960 -18.299 -8.753 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.860 -18.524 -7.970 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.447 -20.381 -7.354 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.121 -17.643 -7.181 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.713 -19.507 -6.573 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.053 -18.150 -6.491 1.00 1.12 C ATOM 0 H TRP A 33 10.053 -24.371 -10.555 1.00 3.12 H new ATOM 0 HA TRP A 33 8.679 -21.741 -10.361 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.383 -22.543 -8.467 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.588 -22.154 -9.679 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.170 -19.594 -10.025 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.425 -17.400 -8.876 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.178 -21.425 -7.410 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.382 -16.597 -7.117 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.864 -19.876 -6.017 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.461 -17.492 -5.872 1.00 1.12 H new ATOM 502 N PRO A 34 9.680 -21.046 -12.564 1.00 25.13 N ATOM 503 CA PRO A 34 10.133 -20.740 -13.926 1.00 42.25 C ATOM 504 C PRO A 34 11.429 -19.927 -13.956 1.00 14.23 C ATOM 505 O PRO A 34 11.735 -19.184 -13.022 1.00 50.31 O ATOM 506 CB PRO A 34 8.966 -19.924 -14.488 1.00 31.40 C ATOM 507 CG PRO A 34 8.439 -19.188 -13.304 1.00 22.21 C ATOM 508 CD PRO A 34 8.617 -20.114 -12.121 1.00 51.42 C ATOM 0 HA PRO A 34 10.368 -21.639 -14.495 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.297 -19.239 -15.269 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.205 -20.567 -14.930 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.981 -18.254 -13.153 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.389 -18.929 -13.442 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.911 -19.567 -11.225 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.694 -20.643 -11.883 1.00 51.42 H new ATOM 516 N THR A 35 12.171 -20.062 -15.052 1.00 20.31 N ATOM 517 CA THR A 35 13.432 -19.343 -15.242 1.00 14.53 C ATOM 518 C THR A 35 13.214 -17.827 -15.296 1.00 24.53 C ATOM 519 O THR A 35 14.140 -17.043 -15.073 1.00 70.21 O ATOM 520 CB THR A 35 14.126 -19.813 -16.542 1.00 2.34 C ATOM 521 OG1 THR A 35 13.152 -19.938 -17.589 1.00 13.41 O ATOM 522 CG2 THR A 35 14.838 -21.148 -16.343 1.00 20.12 C ATOM 0 H THR A 35 11.918 -20.670 -15.831 1.00 20.31 H new ATOM 0 HA THR A 35 14.069 -19.566 -14.386 1.00 14.53 H new ATOM 0 HB THR A 35 14.874 -19.068 -16.815 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.798 -20.852 -17.599 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.315 -21.449 -17.276 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.595 -21.044 -15.566 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.113 -21.906 -16.045 1.00 20.12 H new ATOM 530 N PHE A 36 11.979 -17.427 -15.583 1.00 54.32 N ATOM 531 CA PHE A 36 11.616 -16.015 -15.683 1.00 23.33 C ATOM 532 C PHE A 36 11.485 -15.378 -14.294 1.00 20.31 C ATOM 533 O PHE A 36 11.217 -14.178 -14.177 1.00 11.01 O ATOM 534 CB PHE A 36 10.293 -15.872 -16.449 1.00 71.31 C ATOM 535 CG PHE A 36 10.288 -16.591 -17.777 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.062 -16.130 -18.832 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.518 -17.731 -17.966 1.00 72.31 C ATOM 538 CE1 PHE A 36 11.069 -16.788 -20.047 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.521 -18.393 -19.181 1.00 4.13 C ATOM 540 CZ PHE A 36 10.298 -17.921 -20.221 1.00 61.34 C ATOM 0 H PHE A 36 11.204 -18.068 -15.752 1.00 54.32 H new ATOM 0 HA PHE A 36 12.408 -15.496 -16.222 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.481 -16.258 -15.832 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.091 -14.814 -16.616 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.667 -15.245 -18.702 1.00 21.12 H new ATOM 0 HD2 PHE A 36 8.910 -18.105 -17.156 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.676 -16.417 -20.859 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.917 -19.278 -19.316 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.303 -18.437 -21.170 1.00 61.34 H new ATOM 550 N ALA A 37 11.665 -16.184 -13.248 1.00 31.31 N ATOM 551 CA ALA A 37 11.540 -15.712 -11.873 1.00 2.32 C ATOM 552 C ALA A 37 12.800 -16.036 -11.080 1.00 65.11 C ATOM 553 O ALA A 37 13.598 -16.881 -11.487 1.00 71.31 O ATOM 554 CB ALA A 37 10.312 -16.334 -11.213 1.00 32.12 C ATOM 0 H ALA A 37 11.899 -17.173 -13.330 1.00 31.31 H new ATOM 0 HA ALA A 37 11.416 -14.629 -11.885 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.229 -15.975 -10.187 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.418 -16.053 -11.770 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.411 -17.419 -11.210 1.00 32.12 H new ATOM 560 N ASP A 38 12.974 -15.350 -9.956 1.00 62.40 N ATOM 561 CA ASP A 38 14.131 -15.557 -9.082 1.00 71.51 C ATOM 562 C ASP A 38 13.777 -16.517 -7.954 1.00 32.04 C ATOM 563 O ASP A 38 12.617 -16.610 -7.550 1.00 55.21 O ATOM 564 CB ASP A 38 14.612 -14.218 -8.508 1.00 73.44 C ATOM 565 CG ASP A 38 15.788 -14.359 -7.551 1.00 11.53 C ATOM 566 OD1 ASP A 38 16.811 -14.968 -7.936 1.00 71.03 O ATOM 567 OD2 ASP A 38 15.707 -13.837 -6.416 1.00 12.15 O ATOM 0 H ASP A 38 12.324 -14.638 -9.623 1.00 62.40 H new ATOM 0 HA ASP A 38 14.937 -15.994 -9.671 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.898 -13.561 -9.329 1.00 73.44 H new ATOM 0 HB3 ASP A 38 13.785 -13.736 -7.987 1.00 73.44 H new ATOM 572 N VAL A 39 14.783 -17.219 -7.451 1.00 54.22 N ATOM 573 CA VAL A 39 14.583 -18.245 -6.426 1.00 43.22 C ATOM 574 C VAL A 39 14.352 -17.607 -5.050 1.00 15.13 C ATOM 575 O VAL A 39 15.168 -16.803 -4.591 1.00 15.20 O ATOM 576 CB VAL A 39 15.798 -19.210 -6.349 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.578 -20.293 -5.291 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.078 -19.837 -7.716 1.00 12.12 C ATOM 0 H VAL A 39 15.755 -17.098 -7.736 1.00 54.22 H new ATOM 0 HA VAL A 39 13.699 -18.815 -6.710 1.00 43.22 H new ATOM 0 HB VAL A 39 16.670 -18.627 -6.054 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.445 -20.953 -5.260 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.443 -19.826 -4.315 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.690 -20.872 -5.543 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.933 -20.509 -7.640 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.203 -20.398 -8.045 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.298 -19.051 -8.439 1.00 12.12 H new ATOM 588 N PRO A 40 13.229 -17.946 -4.380 1.00 15.15 N ATOM 589 CA PRO A 40 12.917 -17.424 -3.043 1.00 14.42 C ATOM 590 C PRO A 40 13.896 -17.941 -1.984 1.00 75.04 C ATOM 591 O PRO A 40 14.100 -19.154 -1.840 1.00 54.23 O ATOM 592 CB PRO A 40 11.490 -17.933 -2.778 1.00 2.52 C ATOM 593 CG PRO A 40 11.342 -19.132 -3.651 1.00 3.34 C ATOM 594 CD PRO A 40 12.178 -18.860 -4.875 1.00 13.40 C ATOM 0 HA PRO A 40 12.998 -16.338 -2.993 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.351 -18.189 -1.728 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.748 -17.173 -3.022 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.682 -20.032 -3.139 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.298 -19.293 -3.919 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.603 -19.777 -5.282 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.589 -18.401 -5.669 1.00 13.40 H new ATOM 602 N ALA A 41 14.494 -17.009 -1.245 1.00 33.41 N ATOM 603 CA ALA A 41 15.495 -17.346 -0.243 1.00 52.11 C ATOM 604 C ALA A 41 14.925 -18.326 0.778 1.00 43.14 C ATOM 605 O ALA A 41 13.856 -18.097 1.349 1.00 23.12 O ATOM 606 CB ALA A 41 16.000 -16.081 0.446 1.00 52.40 C ATOM 0 H ALA A 41 14.299 -16.011 -1.324 1.00 33.41 H new ATOM 0 HA ALA A 41 16.336 -17.827 -0.741 1.00 52.11 H new ATOM 0 HB1 ALA A 41 16.748 -16.347 1.193 1.00 52.40 H new ATOM 0 HB2 ALA A 41 16.447 -15.417 -0.294 1.00 52.40 H new ATOM 0 HB3 ALA A 41 15.166 -15.574 0.932 1.00 52.40 H new ATOM 612 N GLY A 42 15.644 -19.417 0.998 1.00 10.21 N ATOM 613 CA GLY A 42 15.186 -20.460 1.896 1.00 25.41 C ATOM 614 C GLY A 42 14.795 -21.712 1.140 1.00 61.12 C ATOM 615 O GLY A 42 14.903 -22.824 1.668 1.00 34.40 O ATOM 0 H GLY A 42 16.549 -19.601 0.564 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.973 -20.697 2.611 1.00 25.41 H new ATOM 0 HA3 GLY A 42 14.332 -20.099 2.469 1.00 25.41 H new ATOM 619 N TRP A 43 14.367 -21.538 -0.113 1.00 42.44 N ATOM 620 CA TRP A 43 13.990 -22.667 -0.961 1.00 35.33 C ATOM 621 C TRP A 43 15.188 -23.092 -1.801 1.00 5.14 C ATOM 622 O TRP A 43 15.830 -22.257 -2.443 1.00 44.43 O ATOM 623 CB TRP A 43 12.806 -22.294 -1.866 1.00 0.31 C ATOM 624 CG TRP A 43 11.570 -21.925 -1.096 1.00 11.10 C ATOM 625 CD1 TRP A 43 11.375 -20.794 -0.360 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.363 -22.688 -0.985 1.00 4.32 C ATOM 627 NE1 TRP A 43 10.127 -20.808 0.207 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.483 -21.958 -0.163 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.938 -23.918 -1.502 1.00 65.54 C ATOM 630 CZ2 TRP A 43 8.208 -22.416 0.157 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.671 -24.371 -1.185 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.819 -23.621 -0.361 1.00 1.41 C ATOM 0 H TRP A 43 14.274 -20.626 -0.561 1.00 42.44 H new ATOM 0 HA TRP A 43 13.681 -23.499 -0.328 1.00 35.33 H new ATOM 0 HB2 TRP A 43 13.093 -21.458 -2.504 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.580 -23.133 -2.524 1.00 0.31 H new ATOM 0 HD1 TRP A 43 12.099 -20.002 -0.241 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.741 -20.079 0.807 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.588 -24.502 -2.137 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.550 -21.841 0.791 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.332 -25.318 -1.578 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.835 -24.003 -0.131 1.00 1.41 H new ATOM 643 N ARG A 44 15.497 -24.383 -1.788 1.00 11.32 N ATOM 644 CA ARG A 44 16.669 -24.892 -2.494 1.00 5.43 C ATOM 645 C ARG A 44 16.250 -25.674 -3.736 1.00 3.31 C ATOM 646 O ARG A 44 15.244 -26.389 -3.725 1.00 13.14 O ATOM 647 CB ARG A 44 17.525 -25.757 -1.555 1.00 25.21 C ATOM 648 CG ARG A 44 16.848 -27.046 -1.093 1.00 12.21 C ATOM 649 CD ARG A 44 17.549 -27.653 0.114 1.00 42.25 C ATOM 650 NE ARG A 44 17.481 -26.762 1.275 1.00 33.10 N ATOM 651 CZ ARG A 44 17.030 -27.120 2.477 1.00 75.23 C ATOM 652 NH1 ARG A 44 16.650 -28.372 2.712 1.00 51.22 N ATOM 653 NH2 ARG A 44 16.969 -26.221 3.448 1.00 70.20 N ATOM 0 H ARG A 44 14.955 -25.095 -1.299 1.00 11.32 H new ATOM 0 HA ARG A 44 17.275 -24.047 -2.821 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.455 -26.011 -2.063 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.791 -25.166 -0.678 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.807 -26.840 -0.843 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.843 -27.767 -1.911 1.00 12.21 H new ATOM 0 HD2 ARG A 44 17.089 -28.610 0.360 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.592 -27.854 -0.132 1.00 42.25 H new ATOM 0 HE ARG A 44 17.801 -25.801 1.155 1.00 33.10 H new ATOM 0 HH11 ARG A 44 16.702 -29.069 1.969 1.00 51.22 H new ATOM 0 HH12 ARG A 44 16.306 -28.636 3.635 1.00 51.22 H new ATOM 0 HH21 ARG A 44 17.266 -25.261 3.274 1.00 70.20 H new ATOM 0 HH22 ARG A 44 16.625 -26.489 4.370 1.00 70.20 H new ATOM 667 N VAL A 45 17.023 -25.518 -4.807 1.00 33.52 N ATOM 668 CA VAL A 45 16.740 -26.169 -6.081 1.00 3.11 C ATOM 669 C VAL A 45 17.073 -27.656 -6.001 1.00 0.20 C ATOM 670 O VAL A 45 18.235 -28.024 -5.820 1.00 14.01 O ATOM 671 CB VAL A 45 17.567 -25.542 -7.234 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.146 -26.122 -8.584 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.446 -24.022 -7.234 1.00 40.23 C ATOM 0 H VAL A 45 17.862 -24.938 -4.816 1.00 33.52 H new ATOM 0 HA VAL A 45 15.679 -26.030 -6.286 1.00 3.11 H new ATOM 0 HB VAL A 45 18.615 -25.794 -7.069 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.740 -25.667 -9.377 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.307 -27.200 -8.583 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.090 -25.913 -8.756 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.036 -23.610 -8.053 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.401 -23.740 -7.362 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.815 -23.628 -6.287 1.00 40.23 H new ATOM 683 N VAL A 46 16.062 -28.505 -6.121 1.00 33.24 N ATOM 684 CA VAL A 46 16.274 -29.951 -6.133 1.00 13.35 C ATOM 685 C VAL A 46 16.529 -30.417 -7.553 1.00 21.32 C ATOM 686 O VAL A 46 17.323 -31.326 -7.793 1.00 22.43 O ATOM 687 CB VAL A 46 15.067 -30.733 -5.543 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.582 -30.064 -4.275 1.00 54.42 C ATOM 689 CG2 VAL A 46 13.919 -30.868 -6.543 1.00 11.10 C ATOM 0 H VAL A 46 15.087 -28.221 -6.212 1.00 33.24 H new ATOM 0 HA VAL A 46 17.139 -30.157 -5.503 1.00 13.35 H new ATOM 0 HB VAL A 46 15.414 -31.740 -5.313 1.00 43.02 H new ATOM 0 HG11 VAL A 46 13.736 -30.620 -3.871 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.388 -30.046 -3.542 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.271 -29.043 -4.498 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.100 -31.422 -6.084 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.570 -29.877 -6.832 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.267 -31.402 -7.427 1.00 11.10 H new ATOM 699 N PHE A 47 15.851 -29.771 -8.492 1.00 63.21 N ATOM 700 CA PHE A 47 15.958 -30.121 -9.899 1.00 72.55 C ATOM 701 C PHE A 47 16.162 -28.853 -10.716 1.00 11.21 C ATOM 702 O PHE A 47 15.360 -27.924 -10.625 1.00 10.30 O ATOM 703 CB PHE A 47 14.684 -30.865 -10.338 1.00 21.25 C ATOM 704 CG PHE A 47 14.750 -31.525 -11.698 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.898 -31.474 -12.484 1.00 33.42 C ATOM 706 CD2 PHE A 47 13.646 -32.205 -12.187 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.935 -32.084 -13.722 1.00 40.53 C ATOM 708 CE2 PHE A 47 13.680 -32.817 -13.425 1.00 61.52 C ATOM 709 CZ PHE A 47 14.825 -32.757 -14.194 1.00 51.14 C ATOM 0 H PHE A 47 15.216 -28.996 -8.301 1.00 63.21 H new ATOM 0 HA PHE A 47 16.812 -30.778 -10.061 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.456 -31.628 -9.594 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.853 -30.159 -10.336 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.770 -30.951 -12.121 1.00 33.42 H new ATOM 0 HD2 PHE A 47 12.746 -32.257 -11.592 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.832 -32.035 -14.321 1.00 40.53 H new ATOM 0 HE2 PHE A 47 12.811 -33.343 -13.791 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.853 -33.235 -15.162 1.00 51.14 H new ATOM 719 N GLY A 48 17.249 -28.818 -11.487 1.00 65.51 N ATOM 720 CA GLY A 48 17.559 -27.661 -12.309 1.00 3.32 C ATOM 721 C GLY A 48 16.504 -27.398 -13.367 1.00 73.14 C ATOM 722 O GLY A 48 15.559 -28.176 -13.517 1.00 32.53 O ATOM 0 H GLY A 48 17.925 -29.579 -11.556 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.656 -26.782 -11.671 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.524 -27.812 -12.793 1.00 3.32 H new ATOM 726 N GLU A 49 16.668 -26.300 -14.102 1.00 43.12 N ATOM 727 CA GLU A 49 15.716 -25.909 -15.128 1.00 43.14 C ATOM 728 C GLU A 49 15.545 -27.024 -16.168 1.00 60.45 C ATOM 729 O GLU A 49 16.472 -27.343 -16.920 1.00 2.22 O ATOM 730 CB GLU A 49 16.142 -24.587 -15.794 1.00 51.44 C ATOM 731 CG GLU A 49 17.538 -24.586 -16.419 1.00 44.04 C ATOM 732 CD GLU A 49 18.672 -24.491 -15.404 1.00 14.21 C ATOM 733 OE1 GLU A 49 19.139 -25.539 -14.916 1.00 54.24 O ATOM 734 OE2 GLU A 49 19.117 -23.364 -15.108 1.00 63.23 O ATOM 0 H GLU A 49 17.459 -25.664 -14.001 1.00 43.12 H new ATOM 0 HA GLU A 49 14.749 -25.747 -14.652 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.416 -24.340 -16.568 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.096 -23.793 -15.049 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.663 -25.497 -17.004 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.614 -23.749 -17.113 1.00 44.04 H new ATOM 741 N ALA A 50 14.362 -27.624 -16.182 1.00 15.04 N ATOM 742 CA ALA A 50 14.039 -28.710 -17.103 1.00 15.21 C ATOM 743 C ALA A 50 12.637 -28.523 -17.674 1.00 3.12 C ATOM 744 O ALA A 50 11.859 -27.715 -17.175 1.00 24.11 O ATOM 745 CB ALA A 50 14.152 -30.056 -16.393 1.00 15.15 C ATOM 0 H ALA A 50 13.598 -27.373 -15.555 1.00 15.04 H new ATOM 0 HA ALA A 50 14.752 -28.692 -17.927 1.00 15.21 H new ATOM 0 HB1 ALA A 50 13.909 -30.857 -17.091 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.170 -30.190 -16.027 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.458 -30.084 -15.553 1.00 15.15 H new ATOM 751 N SER A 51 12.336 -29.262 -18.733 1.00 24.24 N ATOM 752 CA SER A 51 11.024 -29.210 -19.369 1.00 52.43 C ATOM 753 C SER A 51 9.916 -29.593 -18.379 1.00 62.51 C ATOM 754 O SER A 51 10.151 -30.338 -17.418 1.00 55.12 O ATOM 755 CB SER A 51 10.994 -30.145 -20.587 1.00 22.31 C ATOM 756 OG SER A 51 9.727 -30.121 -21.230 1.00 22.35 O ATOM 0 H SER A 51 12.988 -29.911 -19.174 1.00 24.24 H new ATOM 0 HA SER A 51 10.844 -28.187 -19.699 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.768 -29.848 -21.294 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.224 -31.163 -20.272 1.00 22.31 H new ATOM 0 HG SER A 51 9.740 -30.725 -22.002 1.00 22.35 H new ATOM 762 N ARG A 52 8.709 -29.094 -18.647 1.00 22.34 N ATOM 763 CA ARG A 52 7.537 -29.338 -17.805 1.00 33.32 C ATOM 764 C ARG A 52 7.395 -30.819 -17.453 1.00 54.14 C ATOM 765 O ARG A 52 7.220 -31.168 -16.287 1.00 52.31 O ATOM 766 CB ARG A 52 6.278 -28.848 -18.543 1.00 3.52 C ATOM 767 CG ARG A 52 4.949 -29.241 -17.896 1.00 42.23 C ATOM 768 CD ARG A 52 4.656 -28.466 -16.614 1.00 23.53 C ATOM 769 NE ARG A 52 3.335 -28.815 -16.070 1.00 22.00 N ATOM 770 CZ ARG A 52 2.377 -27.929 -15.779 1.00 21.21 C ATOM 771 NH1 ARG A 52 2.600 -26.627 -15.908 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.193 -28.351 -15.346 1.00 1.50 N ATOM 0 H ARG A 52 8.516 -28.506 -19.458 1.00 22.34 H new ATOM 0 HA ARG A 52 7.662 -28.790 -16.871 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.320 -27.761 -18.618 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.298 -29.238 -19.560 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.141 -29.073 -18.608 1.00 42.23 H new ATOM 0 HG3 ARG A 52 4.961 -30.308 -17.674 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.426 -28.681 -15.873 1.00 23.53 H new ATOM 0 HD3 ARG A 52 4.698 -27.396 -16.816 1.00 23.53 H new ATOM 0 HE ARG A 52 3.136 -29.801 -15.903 1.00 22.00 H new ATOM 0 HH11 ARG A 52 3.508 -26.295 -16.232 1.00 61.40 H new ATOM 0 HH12 ARG A 52 1.863 -25.959 -15.684 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.016 -29.350 -15.236 1.00 1.50 H new ATOM 0 HH22 ARG A 52 0.461 -27.676 -15.124 1.00 1.50 H new ATOM 786 N ALA A 53 7.493 -31.680 -18.463 1.00 30.50 N ATOM 787 CA ALA A 53 7.290 -33.119 -18.276 1.00 22.15 C ATOM 788 C ALA A 53 8.274 -33.701 -17.263 1.00 62.54 C ATOM 789 O ALA A 53 7.877 -34.424 -16.348 1.00 54.12 O ATOM 790 CB ALA A 53 7.403 -33.844 -19.613 1.00 32.44 C ATOM 0 H ALA A 53 7.712 -31.408 -19.421 1.00 30.50 H new ATOM 0 HA ALA A 53 6.287 -33.266 -17.877 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.250 -34.913 -19.461 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.646 -33.463 -20.299 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.393 -33.675 -20.036 1.00 32.44 H new ATOM 796 N SER A 54 9.553 -33.373 -17.423 1.00 73.43 N ATOM 797 CA SER A 54 10.595 -33.869 -16.528 1.00 14.52 C ATOM 798 C SER A 54 10.337 -33.407 -15.091 1.00 44.42 C ATOM 799 O SER A 54 10.412 -34.197 -14.142 1.00 24.13 O ATOM 800 CB SER A 54 11.963 -33.375 -17.014 1.00 35.32 C ATOM 801 OG SER A 54 12.153 -33.679 -18.388 1.00 32.13 O ATOM 0 H SER A 54 9.894 -32.764 -18.167 1.00 73.43 H new ATOM 0 HA SER A 54 10.584 -34.959 -16.538 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.040 -32.298 -16.862 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.753 -33.838 -16.422 1.00 35.32 H new ATOM 0 HG SER A 54 13.031 -33.353 -18.677 1.00 32.13 H new ATOM 807 N CYS A 55 10.008 -32.127 -14.946 1.00 64.42 N ATOM 808 CA CYS A 55 9.736 -31.539 -13.644 1.00 0.12 C ATOM 809 C CYS A 55 8.518 -32.198 -12.993 1.00 61.34 C ATOM 810 O CYS A 55 8.538 -32.514 -11.804 1.00 2.11 O ATOM 811 CB CYS A 55 9.511 -30.035 -13.796 1.00 24.25 C ATOM 812 SG CYS A 55 10.853 -29.186 -14.657 1.00 34.22 S ATOM 0 H CYS A 55 9.923 -31.474 -15.725 1.00 64.42 H new ATOM 0 HA CYS A 55 10.596 -31.709 -12.996 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.580 -29.868 -14.338 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.388 -29.593 -12.807 1.00 24.25 H new ATOM 0 HG CYS A 55 11.209 -28.137 -13.977 1.00 34.22 H new ATOM 818 N VAL A 56 7.470 -32.423 -13.789 1.00 30.54 N ATOM 819 CA VAL A 56 6.252 -33.062 -13.301 1.00 40.14 C ATOM 820 C VAL A 56 6.551 -34.480 -12.828 1.00 14.44 C ATOM 821 O VAL A 56 6.087 -34.901 -11.771 1.00 25.45 O ATOM 822 CB VAL A 56 5.141 -33.095 -14.385 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.947 -33.937 -13.930 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.695 -31.675 -14.736 1.00 22.04 C ATOM 0 H VAL A 56 7.444 -32.170 -14.777 1.00 30.54 H new ATOM 0 HA VAL A 56 5.887 -32.467 -12.464 1.00 40.14 H new ATOM 0 HB VAL A 56 5.557 -33.561 -15.278 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.186 -33.941 -14.710 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.274 -34.959 -13.738 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.529 -33.512 -13.017 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.916 -31.716 -15.497 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.305 -31.185 -13.844 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.546 -31.110 -15.118 1.00 22.04 H new ATOM 834 N GLU A 57 7.343 -35.200 -13.619 1.00 20.53 N ATOM 835 CA GLU A 57 7.734 -36.569 -13.296 1.00 63.13 C ATOM 836 C GLU A 57 8.475 -36.608 -11.958 1.00 50.11 C ATOM 837 O GLU A 57 8.181 -37.434 -11.090 1.00 23.30 O ATOM 838 CB GLU A 57 8.627 -37.131 -14.409 1.00 41.24 C ATOM 839 CG GLU A 57 8.905 -38.625 -14.285 1.00 22.23 C ATOM 840 CD GLU A 57 7.656 -39.479 -14.433 1.00 72.21 C ATOM 841 OE1 GLU A 57 7.010 -39.410 -15.502 1.00 2.33 O ATOM 842 OE2 GLU A 57 7.325 -40.238 -13.500 1.00 62.23 O ATOM 0 H GLU A 57 7.730 -34.853 -14.497 1.00 20.53 H new ATOM 0 HA GLU A 57 6.837 -37.182 -13.215 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.154 -36.938 -15.372 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.575 -36.594 -14.406 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.630 -38.918 -15.045 1.00 22.23 H new ATOM 0 HG3 GLU A 57 9.361 -38.824 -13.315 1.00 22.23 H new ATOM 849 N TYR A 58 9.423 -35.690 -11.802 1.00 31.40 N ATOM 850 CA TYR A 58 10.245 -35.615 -10.598 1.00 21.01 C ATOM 851 C TYR A 58 9.372 -35.324 -9.369 1.00 34.14 C ATOM 852 O TYR A 58 9.397 -36.064 -8.379 1.00 14.54 O ATOM 853 CB TYR A 58 11.314 -34.526 -10.777 1.00 21.12 C ATOM 854 CG TYR A 58 12.499 -34.646 -9.835 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.570 -35.483 -10.142 1.00 72.45 C ATOM 856 CD2 TYR A 58 12.554 -33.921 -8.651 1.00 60.21 C ATOM 857 CE1 TYR A 58 14.656 -35.593 -9.295 1.00 61.43 C ATOM 858 CE2 TYR A 58 13.640 -34.026 -7.802 1.00 50.22 C ATOM 859 CZ TYR A 58 14.686 -34.864 -8.126 1.00 32.20 C ATOM 860 OH TYR A 58 15.772 -34.966 -7.283 1.00 3.54 O ATOM 0 H TYR A 58 9.643 -34.981 -12.501 1.00 31.40 H new ATOM 0 HA TYR A 58 10.739 -36.574 -10.439 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.678 -34.557 -11.804 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.849 -33.551 -10.633 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.551 -36.055 -11.058 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.736 -33.266 -8.390 1.00 60.21 H new ATOM 0 HE1 TYR A 58 15.477 -36.247 -9.548 1.00 61.43 H new ATOM 0 HE2 TYR A 58 13.669 -33.453 -6.887 1.00 50.22 H new ATOM 0 HH TYR A 58 15.637 -34.387 -6.504 1.00 3.54 H new ATOM 870 N VAL A 59 8.600 -34.237 -9.445 1.00 73.44 N ATOM 871 CA VAL A 59 7.666 -33.862 -8.381 1.00 43.10 C ATOM 872 C VAL A 59 6.686 -34.998 -8.068 1.00 65.21 C ATOM 873 O VAL A 59 6.380 -35.259 -6.903 1.00 73.20 O ATOM 874 CB VAL A 59 6.858 -32.590 -8.759 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.833 -32.242 -7.680 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.792 -31.411 -9.004 1.00 61.22 C ATOM 0 H VAL A 59 8.604 -33.597 -10.239 1.00 73.44 H new ATOM 0 HA VAL A 59 8.269 -33.656 -7.497 1.00 43.10 H new ATOM 0 HB VAL A 59 6.317 -32.804 -9.681 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.284 -31.347 -7.974 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.136 -33.072 -7.559 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.346 -32.058 -6.736 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.205 -30.531 -9.267 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.366 -31.208 -8.100 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.474 -31.650 -9.820 1.00 61.22 H new