USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= -0.831 X(o=-0.91,f=-0.46) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.0827 K(o=-0.91,f=-1.9) USER MOD Single : A 19 MET CE :methyl 161:sc= -1.5 (180deg=-2.29!) USER MOD Single : A 30 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-3.2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.013 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 -123:sc= 0.672 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.521 -24.195 -21.723 1.00 22.32 N ATOM 240 CA GLY A 18 9.607 -23.540 -21.020 1.00 55.12 C ATOM 241 C GLY A 18 10.326 -24.480 -20.074 1.00 21.01 C ATOM 242 O GLY A 18 9.749 -25.471 -19.622 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.318 -23.142 -21.744 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.215 -22.692 -20.459 1.00 55.12 H new ATOM 246 N MET A 19 11.580 -24.166 -19.768 1.00 71.05 N ATOM 247 CA MET A 19 12.376 -24.973 -18.850 1.00 33.54 C ATOM 248 C MET A 19 12.226 -24.410 -17.441 1.00 63.41 C ATOM 249 O MET A 19 12.440 -23.215 -17.222 1.00 61.02 O ATOM 250 CB MET A 19 13.854 -24.952 -19.275 1.00 64.03 C ATOM 251 CG MET A 19 14.082 -25.331 -20.736 1.00 15.00 C ATOM 252 SD MET A 19 13.952 -27.107 -21.035 1.00 45.42 S ATOM 253 CE MET A 19 15.523 -27.676 -20.387 1.00 24.42 C ATOM 0 H MET A 19 12.069 -23.354 -20.144 1.00 71.05 H new ATOM 0 HA MET A 19 12.027 -26.005 -18.870 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.258 -23.955 -19.101 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.414 -25.638 -18.640 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.355 -24.810 -21.358 1.00 15.00 H new ATOM 0 HG3 MET A 19 15.070 -24.988 -21.044 1.00 15.00 H new ATOM 0 HE1 MET A 19 15.467 -28.746 -20.185 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.309 -27.485 -21.118 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.750 -27.144 -19.463 1.00 24.42 H new ATOM 263 N PHE A 20 11.858 -25.260 -16.487 1.00 61.25 N ATOM 264 CA PHE A 20 11.629 -24.823 -15.108 1.00 32.04 C ATOM 265 C PHE A 20 12.362 -25.741 -14.140 1.00 71.52 C ATOM 266 O PHE A 20 12.593 -26.911 -14.443 1.00 70.12 O ATOM 267 CB PHE A 20 10.128 -24.826 -14.761 1.00 3.13 C ATOM 268 CG PHE A 20 9.221 -24.276 -15.838 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.447 -23.029 -16.406 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.140 -25.019 -16.285 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.614 -22.540 -17.394 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.306 -24.533 -17.270 1.00 71.41 C ATOM 273 CZ PHE A 20 7.543 -23.293 -17.826 1.00 15.24 C ATOM 0 H PHE A 20 11.711 -26.258 -16.641 1.00 61.25 H new ATOM 0 HA PHE A 20 12.008 -23.805 -15.017 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.824 -25.849 -14.539 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.980 -24.245 -13.851 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.284 -22.434 -16.071 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.948 -25.992 -15.856 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.802 -21.569 -17.827 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.467 -25.124 -17.606 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.891 -22.913 -18.598 1.00 15.24 H new ATOM 283 N PHE A 21 12.711 -25.215 -12.975 1.00 10.12 N ATOM 284 CA PHE A 21 13.391 -26.000 -11.947 1.00 12.01 C ATOM 285 C PHE A 21 12.430 -26.340 -10.820 1.00 31.14 C ATOM 286 O PHE A 21 11.452 -25.629 -10.595 1.00 62.34 O ATOM 287 CB PHE A 21 14.625 -25.257 -11.394 1.00 11.41 C ATOM 288 CG PHE A 21 14.582 -23.760 -11.541 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.961 -23.170 -12.735 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.178 -22.946 -10.492 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.937 -21.800 -12.885 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.156 -21.573 -10.636 1.00 22.23 C ATOM 293 CZ PHE A 21 14.536 -20.998 -11.834 1.00 73.54 C ATOM 0 H PHE A 21 12.535 -24.245 -12.714 1.00 10.12 H new ATOM 0 HA PHE A 21 13.738 -26.925 -12.408 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.734 -25.501 -10.337 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.514 -25.632 -11.901 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.279 -23.791 -13.559 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.878 -23.391 -9.555 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.231 -21.354 -13.823 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.842 -20.949 -9.813 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.519 -19.924 -11.948 1.00 73.54 H new ATOM 303 N VAL A 22 12.707 -27.430 -10.114 1.00 32.43 N ATOM 304 CA VAL A 22 11.886 -27.825 -8.981 1.00 52.22 C ATOM 305 C VAL A 22 12.658 -27.558 -7.701 1.00 31.51 C ATOM 306 O VAL A 22 13.793 -28.030 -7.537 1.00 75.34 O ATOM 307 CB VAL A 22 11.452 -29.315 -9.036 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.538 -29.651 -7.859 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.766 -29.625 -10.364 1.00 1.01 C ATOM 0 H VAL A 22 13.492 -28.053 -10.307 1.00 32.43 H new ATOM 0 HA VAL A 22 10.970 -27.234 -9.014 1.00 52.22 H new ATOM 0 HB VAL A 22 12.344 -29.938 -8.962 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.244 -30.699 -7.914 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.068 -29.472 -6.924 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.649 -29.022 -7.898 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.469 -30.674 -10.384 1.00 1.01 H new ATOM 0 HG22 VAL A 22 9.883 -28.996 -10.473 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.456 -29.427 -11.185 1.00 1.01 H new ATOM 319 N LEU A 23 12.050 -26.771 -6.826 1.00 13.42 N ATOM 320 CA LEU A 23 12.664 -26.378 -5.567 1.00 60.42 C ATOM 321 C LEU A 23 12.118 -27.227 -4.425 1.00 65.53 C ATOM 322 O LEU A 23 11.173 -28.002 -4.611 1.00 63.14 O ATOM 323 CB LEU A 23 12.372 -24.899 -5.285 1.00 73.02 C ATOM 324 CG LEU A 23 12.678 -23.932 -6.440 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.234 -22.514 -6.096 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.156 -23.954 -6.792 1.00 32.23 C ATOM 0 H LEU A 23 11.116 -26.387 -6.969 1.00 13.42 H new ATOM 0 HA LEU A 23 13.741 -26.530 -5.642 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.320 -24.799 -5.019 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.951 -24.592 -4.414 1.00 73.02 H new ATOM 0 HG LEU A 23 12.114 -24.266 -7.311 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.462 -21.849 -6.929 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.161 -22.505 -5.907 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.762 -22.173 -5.205 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.345 -23.261 -7.612 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.742 -23.656 -5.922 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.443 -24.961 -7.095 1.00 32.23 H new ATOM 338 N ILE A 24 12.709 -27.072 -3.248 1.00 4.03 N ATOM 339 CA ILE A 24 12.223 -27.744 -2.056 1.00 14.44 C ATOM 340 C ILE A 24 12.401 -26.851 -0.836 1.00 20.22 C ATOM 341 O ILE A 24 13.428 -26.177 -0.690 1.00 63.42 O ATOM 342 CB ILE A 24 12.958 -29.090 -1.820 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.225 -29.947 -0.778 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.405 -28.856 -1.386 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.900 -31.279 -0.522 1.00 72.04 C ATOM 0 H ILE A 24 13.528 -26.484 -3.096 1.00 4.03 H new ATOM 0 HA ILE A 24 11.164 -27.952 -2.208 1.00 14.44 H new ATOM 0 HB ILE A 24 12.963 -29.630 -2.767 1.00 41.31 H new ATOM 0 HG12 ILE A 24 12.161 -29.393 0.159 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.203 -30.123 -1.115 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.897 -29.816 -1.227 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.933 -28.302 -2.162 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.419 -28.284 -0.458 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.333 -31.837 0.224 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.941 -31.851 -1.449 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.913 -31.109 -0.156 1.00 72.04 H new ATOM 357 N ASN A 25 11.381 -26.811 0.012 1.00 75.55 N ATOM 358 CA ASN A 25 11.515 -26.218 1.335 1.00 14.42 C ATOM 359 C ASN A 25 11.707 -27.344 2.334 1.00 33.01 C ATOM 360 O ASN A 25 11.203 -28.455 2.126 1.00 70.04 O ATOM 361 CB ASN A 25 10.297 -25.369 1.714 1.00 41.24 C ATOM 362 CG ASN A 25 10.474 -24.652 3.046 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.140 -23.621 3.128 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.841 -25.167 4.089 1.00 44.54 N ATOM 0 H ASN A 25 10.453 -27.182 -0.193 1.00 75.55 H new ATOM 0 HA ASN A 25 12.373 -25.546 1.338 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.114 -24.633 0.931 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.415 -26.008 1.764 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.897 -24.707 4.998 1.00 44.54 H new ATOM 0 HD22 ASN A 25 9.298 -26.024 3.984 1.00 44.54 H new ATOM 371 N ASP A 26 12.378 -27.038 3.436 1.00 0.51 N ATOM 372 CA ASP A 26 12.904 -28.053 4.356 1.00 41.45 C ATOM 373 C ASP A 26 11.810 -28.921 4.976 1.00 23.42 C ATOM 374 O ASP A 26 12.103 -29.877 5.698 1.00 60.33 O ATOM 375 CB ASP A 26 13.755 -27.392 5.447 1.00 15.32 C ATOM 376 CG ASP A 26 15.074 -26.872 4.897 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.961 -27.697 4.600 1.00 61.45 O ATOM 378 OD2 ASP A 26 15.227 -25.641 4.738 1.00 61.30 O ATOM 0 H ASP A 26 12.576 -26.080 3.723 1.00 0.51 H new ATOM 0 HA ASP A 26 13.530 -28.722 3.765 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.198 -26.569 5.894 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.951 -28.112 6.241 1.00 15.32 H new ATOM 383 N GLU A 27 10.558 -28.598 4.682 1.00 22.54 N ATOM 384 CA GLU A 27 9.432 -29.445 5.058 1.00 61.02 C ATOM 385 C GLU A 27 9.138 -30.438 3.924 1.00 61.13 C ATOM 386 O GLU A 27 8.024 -30.950 3.808 1.00 71.33 O ATOM 387 CB GLU A 27 8.195 -28.581 5.346 1.00 25.02 C ATOM 388 CG GLU A 27 8.439 -27.444 6.336 1.00 4.32 C ATOM 389 CD GLU A 27 9.032 -27.914 7.657 1.00 34.53 C ATOM 390 OE1 GLU A 27 8.398 -28.742 8.342 1.00 73.21 O ATOM 391 OE2 GLU A 27 10.130 -27.438 8.029 1.00 24.01 O ATOM 0 H GLU A 27 10.294 -27.750 4.181 1.00 22.54 H new ATOM 0 HA GLU A 27 9.683 -30.000 5.962 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.835 -28.159 4.408 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.402 -29.220 5.733 1.00 25.02 H new ATOM 0 HG2 GLU A 27 9.111 -26.715 5.883 1.00 4.32 H new ATOM 0 HG3 GLU A 27 7.497 -26.932 6.530 1.00 4.32 H new ATOM 398 N GLU A 28 10.172 -30.716 3.116 1.00 74.33 N ATOM 399 CA GLU A 28 10.069 -31.547 1.912 1.00 5.20 C ATOM 400 C GLU A 28 9.022 -31.004 0.943 1.00 42.14 C ATOM 401 O GLU A 28 8.459 -31.748 0.134 1.00 30.30 O ATOM 402 CB GLU A 28 9.770 -32.996 2.290 1.00 11.13 C ATOM 403 CG GLU A 28 10.754 -33.561 3.304 1.00 44.12 C ATOM 404 CD GLU A 28 12.162 -33.777 2.764 1.00 45.01 C ATOM 405 OE1 GLU A 28 12.866 -32.776 2.509 1.00 33.23 O ATOM 406 OE2 GLU A 28 12.580 -34.951 2.637 1.00 15.51 O ATOM 0 H GLU A 28 11.115 -30.364 3.285 1.00 74.33 H new ATOM 0 HA GLU A 28 11.030 -31.516 1.398 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.761 -33.059 2.697 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.790 -33.612 1.391 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.805 -32.885 4.157 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.370 -34.512 3.673 1.00 44.12 H new ATOM 413 N GLN A 29 8.815 -29.692 0.988 1.00 64.21 N ATOM 414 CA GLN A 29 7.804 -29.045 0.153 1.00 51.25 C ATOM 415 C GLN A 29 8.313 -28.886 -1.275 1.00 33.51 C ATOM 416 O GLN A 29 9.294 -28.187 -1.513 1.00 74.21 O ATOM 417 CB GLN A 29 7.432 -27.671 0.723 1.00 71.23 C ATOM 418 CG GLN A 29 6.658 -27.727 2.035 1.00 15.21 C ATOM 419 CD GLN A 29 6.467 -26.355 2.659 1.00 15.23 C ATOM 420 OE1 GLN A 29 7.288 -25.909 3.459 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.401 -25.666 2.278 1.00 41.25 N ATOM 0 H GLN A 29 9.333 -29.054 1.593 1.00 64.21 H new ATOM 0 HA GLN A 29 6.916 -29.678 0.146 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.344 -27.095 0.877 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.836 -27.133 -0.015 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.683 -28.181 1.858 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.187 -28.371 2.737 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.743 -26.071 1.612 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.238 -24.731 2.651 1.00 41.25 H new ATOM 430 N HIS A 30 7.643 -29.545 -2.216 1.00 71.42 N ATOM 431 CA HIS A 30 7.988 -29.430 -3.632 1.00 42.33 C ATOM 432 C HIS A 30 7.304 -28.212 -4.238 1.00 72.03 C ATOM 433 O HIS A 30 6.244 -27.797 -3.767 1.00 21.01 O ATOM 434 CB HIS A 30 7.585 -30.702 -4.403 1.00 50.11 C ATOM 435 CG HIS A 30 6.121 -31.057 -4.328 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.106 -30.178 -4.638 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.509 -32.220 -3.994 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.942 -30.785 -4.501 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.155 -32.027 -4.114 1.00 40.22 N ATOM 0 H HIS A 30 6.857 -30.166 -2.024 1.00 71.42 H new ATOM 0 HA HIS A 30 9.069 -29.311 -3.712 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.859 -30.576 -5.450 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.167 -31.540 -4.020 1.00 50.11 H new ATOM 0 HD2 HIS A 30 5.998 -33.133 -3.689 1.00 60.32 H new ATOM 0 HE1 HIS A 30 2.975 -30.338 -4.677 1.00 74.33 H new ATOM 0 HE2 HIS A 30 3.435 -32.727 -3.934 1.00 40.22 H new ATOM 448 N SER A 31 7.903 -27.650 -5.279 1.00 35.33 N ATOM 449 CA SER A 31 7.338 -26.499 -5.964 1.00 44.32 C ATOM 450 C SER A 31 8.053 -26.292 -7.295 1.00 41.34 C ATOM 451 O SER A 31 9.281 -26.391 -7.369 1.00 42.53 O ATOM 452 CB SER A 31 7.460 -25.239 -5.095 1.00 53.22 C ATOM 453 OG SER A 31 6.720 -24.162 -5.642 1.00 51.33 O ATOM 0 H SER A 31 8.787 -27.977 -5.669 1.00 35.33 H new ATOM 0 HA SER A 31 6.280 -26.685 -6.150 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.103 -25.454 -4.088 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.509 -24.955 -5.008 1.00 53.22 H new ATOM 0 HG SER A 31 6.815 -23.374 -5.067 1.00 51.33 H new ATOM 459 N LEU A 32 7.283 -26.033 -8.346 1.00 3.13 N ATOM 460 CA LEU A 32 7.841 -25.795 -9.670 1.00 2.12 C ATOM 461 C LEU A 32 8.038 -24.296 -9.895 1.00 23.13 C ATOM 462 O LEU A 32 7.088 -23.516 -9.807 1.00 0.03 O ATOM 463 CB LEU A 32 6.923 -26.387 -10.748 1.00 20.23 C ATOM 464 CG LEU A 32 7.464 -26.307 -12.183 1.00 74.50 C ATOM 465 CD1 LEU A 32 8.822 -26.996 -12.283 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.466 -26.919 -13.167 1.00 54.31 C ATOM 0 H LEU A 32 6.265 -25.983 -8.305 1.00 3.13 H new ATOM 0 HA LEU A 32 8.812 -26.286 -9.738 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.733 -27.433 -10.506 1.00 20.23 H new ATOM 0 HB3 LEU A 32 5.964 -25.871 -10.709 1.00 20.23 H new ATOM 0 HG LEU A 32 7.598 -25.257 -12.445 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.189 -26.929 -13.307 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.528 -26.508 -11.612 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.720 -28.044 -12.002 1.00 31.30 H new ATOM 0 HD21 LEU A 32 6.866 -26.854 -14.179 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.297 -27.965 -12.911 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.523 -26.375 -13.114 1.00 54.31 H new ATOM 478 N TRP A 33 9.274 -23.905 -10.190 1.00 3.12 N ATOM 479 CA TRP A 33 9.631 -22.498 -10.324 1.00 32.24 C ATOM 480 C TRP A 33 10.231 -22.234 -11.711 1.00 54.31 C ATOM 481 O TRP A 33 11.146 -22.941 -12.143 1.00 25.10 O ATOM 482 CB TRP A 33 10.627 -22.117 -9.222 1.00 63.34 C ATOM 483 CG TRP A 33 10.577 -20.668 -8.842 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.467 -19.694 -9.188 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.576 -20.029 -8.040 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.085 -18.494 -8.646 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.927 -18.672 -7.938 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.416 -20.474 -7.396 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.164 -17.754 -7.221 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.657 -19.564 -6.685 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.035 -18.216 -6.601 1.00 1.12 C ATOM 0 H TRP A 33 10.050 -24.549 -10.342 1.00 3.12 H new ATOM 0 HA TRP A 33 8.736 -21.885 -10.219 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.427 -22.723 -8.338 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.636 -22.362 -9.555 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.344 -19.846 -9.799 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.584 -17.611 -8.753 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.119 -21.511 -7.454 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.453 -16.715 -7.157 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.759 -19.896 -6.186 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.423 -17.529 -6.036 1.00 1.12 H new ATOM 502 N PRO A 34 9.716 -21.220 -12.434 1.00 25.13 N ATOM 503 CA PRO A 34 10.172 -20.902 -13.790 1.00 42.25 C ATOM 504 C PRO A 34 11.484 -20.109 -13.808 1.00 14.23 C ATOM 505 O PRO A 34 11.814 -19.405 -12.850 1.00 50.31 O ATOM 506 CB PRO A 34 9.020 -20.057 -14.341 1.00 31.40 C ATOM 507 CG PRO A 34 8.486 -19.345 -13.145 1.00 22.21 C ATOM 508 CD PRO A 34 8.645 -20.301 -11.987 1.00 51.42 C ATOM 0 HA PRO A 34 10.390 -21.797 -14.372 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.367 -19.356 -15.100 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.257 -20.680 -14.808 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.033 -18.420 -12.965 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.440 -19.074 -13.287 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.922 -19.778 -11.072 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.719 -20.837 -11.780 1.00 51.42 H new ATOM 516 N THR A 35 12.208 -20.217 -14.921 1.00 20.31 N ATOM 517 CA THR A 35 13.469 -19.500 -15.116 1.00 14.53 C ATOM 518 C THR A 35 13.259 -17.983 -15.089 1.00 24.53 C ATOM 519 O THR A 35 14.193 -17.215 -14.858 1.00 70.21 O ATOM 520 CB THR A 35 14.114 -19.902 -16.466 1.00 2.34 C ATOM 521 OG1 THR A 35 13.114 -19.890 -17.496 1.00 13.41 O ATOM 522 CG2 THR A 35 14.751 -21.288 -16.395 1.00 20.12 C ATOM 0 H THR A 35 11.939 -20.802 -15.712 1.00 20.31 H new ATOM 0 HA THR A 35 14.132 -19.774 -14.296 1.00 14.53 H new ATOM 0 HB THR A 35 14.899 -19.180 -16.692 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.522 -20.143 -18.351 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.193 -21.535 -17.360 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.526 -21.293 -15.629 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.989 -22.026 -16.145 1.00 20.12 H new ATOM 530 N PHE A 36 12.021 -17.567 -15.326 1.00 54.32 N ATOM 531 CA PHE A 36 11.668 -16.151 -15.408 1.00 23.33 C ATOM 532 C PHE A 36 11.555 -15.515 -14.017 1.00 20.31 C ATOM 533 O PHE A 36 11.367 -14.301 -13.891 1.00 11.01 O ATOM 534 CB PHE A 36 10.341 -16.012 -16.163 1.00 71.31 C ATOM 535 CG PHE A 36 10.268 -16.882 -17.398 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.086 -16.628 -18.488 1.00 72.31 C ATOM 537 CD2 PHE A 36 9.388 -17.957 -17.463 1.00 21.12 C ATOM 538 CE1 PHE A 36 11.028 -17.422 -19.617 1.00 4.13 C ATOM 539 CE2 PHE A 36 9.328 -18.753 -18.592 1.00 35.02 C ATOM 540 CZ PHE A 36 10.148 -18.483 -19.671 1.00 61.34 C ATOM 0 H PHE A 36 11.233 -18.199 -15.467 1.00 54.32 H new ATOM 0 HA PHE A 36 12.460 -15.625 -15.942 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.520 -16.271 -15.494 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.201 -14.970 -16.451 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.777 -15.799 -18.454 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.745 -18.172 -16.623 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.672 -17.212 -20.458 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.641 -19.585 -18.631 1.00 35.02 H new ATOM 0 HZ PHE A 36 10.100 -19.102 -20.555 1.00 61.34 H new ATOM 550 N ALA A 37 11.672 -16.332 -12.974 1.00 31.31 N ATOM 551 CA ALA A 37 11.518 -15.858 -11.598 1.00 2.32 C ATOM 552 C ALA A 37 12.776 -16.126 -10.772 1.00 65.11 C ATOM 553 O ALA A 37 13.714 -16.770 -11.241 1.00 71.31 O ATOM 554 CB ALA A 37 10.298 -16.509 -10.954 1.00 32.12 C ATOM 0 H ALA A 37 11.874 -17.329 -13.054 1.00 31.31 H new ATOM 0 HA ALA A 37 11.368 -14.779 -11.624 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.192 -16.150 -9.930 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.405 -16.251 -11.523 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.424 -17.592 -10.948 1.00 32.12 H new ATOM 560 N ASP A 38 12.795 -15.615 -9.541 1.00 62.40 N ATOM 561 CA ASP A 38 13.938 -15.793 -8.640 1.00 71.51 C ATOM 562 C ASP A 38 13.630 -16.849 -7.590 1.00 32.04 C ATOM 563 O ASP A 38 12.519 -16.890 -7.059 1.00 55.21 O ATOM 564 CB ASP A 38 14.292 -14.477 -7.935 1.00 73.44 C ATOM 565 CG ASP A 38 14.712 -13.389 -8.900 1.00 11.53 C ATOM 566 OD1 ASP A 38 15.884 -13.391 -9.332 1.00 12.15 O ATOM 567 OD2 ASP A 38 13.874 -12.525 -9.231 1.00 71.03 O ATOM 0 H ASP A 38 12.029 -15.072 -9.142 1.00 62.40 H new ATOM 0 HA ASP A 38 14.786 -16.114 -9.244 1.00 71.51 H new ATOM 0 HB2 ASP A 38 13.431 -14.135 -7.361 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.098 -14.657 -7.224 1.00 73.44 H new ATOM 572 N VAL A 39 14.618 -17.685 -7.288 1.00 54.22 N ATOM 573 CA VAL A 39 14.477 -18.718 -6.264 1.00 43.22 C ATOM 574 C VAL A 39 14.257 -18.071 -4.890 1.00 15.13 C ATOM 575 O VAL A 39 15.135 -17.360 -4.395 1.00 15.20 O ATOM 576 CB VAL A 39 15.732 -19.631 -6.212 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.586 -20.712 -5.141 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.002 -20.256 -7.579 1.00 12.12 C ATOM 0 H VAL A 39 15.532 -17.668 -7.741 1.00 54.22 H new ATOM 0 HA VAL A 39 13.614 -19.331 -6.523 1.00 43.22 H new ATOM 0 HB VAL A 39 16.587 -19.010 -5.944 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.480 -21.335 -5.129 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.457 -20.243 -4.166 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.716 -21.330 -5.364 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.885 -20.892 -7.520 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.143 -20.855 -7.881 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.170 -19.468 -8.313 1.00 12.12 H new ATOM 588 N PRO A 40 13.078 -18.289 -4.271 1.00 15.15 N ATOM 589 CA PRO A 40 12.742 -17.683 -2.974 1.00 14.42 C ATOM 590 C PRO A 40 13.606 -18.230 -1.834 1.00 75.04 C ATOM 591 O PRO A 40 13.845 -19.442 -1.738 1.00 54.23 O ATOM 592 CB PRO A 40 11.261 -18.050 -2.772 1.00 2.52 C ATOM 593 CG PRO A 40 11.054 -19.271 -3.604 1.00 3.34 C ATOM 594 CD PRO A 40 11.979 -19.134 -4.784 1.00 13.40 C ATOM 0 HA PRO A 40 12.923 -16.608 -2.967 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.041 -18.245 -1.722 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.606 -17.239 -3.090 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.279 -20.173 -3.035 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.017 -19.350 -3.929 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.344 -20.104 -5.122 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.479 -18.668 -5.633 1.00 13.40 H new ATOM 602 N ALA A 41 14.069 -17.322 -0.974 1.00 33.41 N ATOM 603 CA ALA A 41 14.928 -17.681 0.149 1.00 52.11 C ATOM 604 C ALA A 41 14.266 -18.749 1.018 1.00 43.14 C ATOM 605 O ALA A 41 13.113 -18.604 1.432 1.00 23.12 O ATOM 606 CB ALA A 41 15.264 -16.445 0.976 1.00 52.40 C ATOM 0 H ALA A 41 13.860 -16.326 -1.037 1.00 33.41 H new ATOM 0 HA ALA A 41 15.856 -18.095 -0.246 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.906 -16.729 1.810 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.783 -15.719 0.350 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.344 -16.003 1.359 1.00 52.40 H new ATOM 612 N GLY A 42 15.005 -19.821 1.276 1.00 10.21 N ATOM 613 CA GLY A 42 14.480 -20.937 2.040 1.00 25.41 C ATOM 614 C GLY A 42 14.245 -22.145 1.161 1.00 61.12 C ATOM 615 O GLY A 42 14.330 -23.288 1.618 1.00 34.40 O ATOM 0 H GLY A 42 15.970 -19.938 0.966 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.178 -21.195 2.837 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.545 -20.645 2.518 1.00 25.41 H new ATOM 619 N TRP A 43 13.971 -21.890 -0.116 1.00 42.44 N ATOM 620 CA TRP A 43 13.762 -22.952 -1.090 1.00 35.33 C ATOM 621 C TRP A 43 15.050 -23.192 -1.870 1.00 5.14 C ATOM 622 O TRP A 43 15.681 -22.243 -2.344 1.00 44.43 O ATOM 623 CB TRP A 43 12.625 -22.580 -2.053 1.00 0.31 C ATOM 624 CG TRP A 43 11.297 -22.381 -1.375 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.919 -21.317 -0.601 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.169 -23.266 -1.418 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.629 -21.488 -0.163 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.147 -22.675 -0.651 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.924 -24.499 -2.031 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.903 -23.274 -0.480 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.688 -25.092 -1.862 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.690 -24.478 -1.091 1.00 1.41 C ATOM 0 H TRP A 43 13.889 -20.949 -0.500 1.00 42.44 H new ATOM 0 HA TRP A 43 13.484 -23.865 -0.563 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.893 -21.665 -2.581 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.526 -23.364 -2.803 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.544 -20.467 -0.369 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.113 -20.837 0.429 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.687 -24.979 -2.626 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.133 -22.804 0.114 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.487 -26.044 -2.331 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.734 -24.967 -0.978 1.00 1.41 H new ATOM 643 N ARG A 44 15.456 -24.450 -1.984 1.00 11.32 N ATOM 644 CA ARG A 44 16.670 -24.798 -2.722 1.00 5.43 C ATOM 645 C ARG A 44 16.314 -25.622 -3.956 1.00 3.31 C ATOM 646 O ARG A 44 15.355 -26.400 -3.942 1.00 13.14 O ATOM 647 CB ARG A 44 17.654 -25.555 -1.814 1.00 25.21 C ATOM 648 CG ARG A 44 17.149 -26.911 -1.335 1.00 12.21 C ATOM 649 CD ARG A 44 18.087 -27.537 -0.308 1.00 42.25 C ATOM 650 NE ARG A 44 17.635 -28.868 0.115 1.00 33.10 N ATOM 651 CZ ARG A 44 16.939 -29.108 1.233 1.00 75.23 C ATOM 652 NH1 ARG A 44 16.552 -28.103 2.008 1.00 51.22 N ATOM 653 NH2 ARG A 44 16.619 -30.354 1.563 1.00 70.20 N ATOM 0 H ARG A 44 14.966 -25.247 -1.577 1.00 11.32 H new ATOM 0 HA ARG A 44 17.159 -23.881 -3.052 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.590 -25.699 -2.353 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.878 -24.936 -0.945 1.00 25.21 H new ATOM 0 HG2 ARG A 44 16.157 -26.795 -0.898 1.00 12.21 H new ATOM 0 HG3 ARG A 44 17.045 -27.582 -2.188 1.00 12.21 H new ATOM 0 HD2 ARG A 44 19.089 -27.613 -0.731 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.157 -26.885 0.563 1.00 42.25 H new ATOM 0 HE ARG A 44 17.866 -29.662 -0.482 1.00 33.10 H new ATOM 0 HH11 ARG A 44 16.785 -27.143 1.753 1.00 51.22 H new ATOM 0 HH12 ARG A 44 16.022 -28.290 2.859 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.904 -31.129 0.964 1.00 70.20 H new ATOM 0 HH22 ARG A 44 16.089 -30.536 2.415 1.00 70.20 H new ATOM 667 N VAL A 45 17.077 -25.424 -5.026 1.00 33.52 N ATOM 668 CA VAL A 45 16.841 -26.113 -6.288 1.00 3.11 C ATOM 669 C VAL A 45 17.252 -27.579 -6.182 1.00 0.20 C ATOM 670 O VAL A 45 18.424 -27.882 -5.949 1.00 14.01 O ATOM 671 CB VAL A 45 17.643 -25.466 -7.446 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.287 -26.133 -8.772 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.407 -23.959 -7.513 1.00 40.23 C ATOM 0 H VAL A 45 17.872 -24.785 -5.042 1.00 33.52 H new ATOM 0 HA VAL A 45 15.775 -26.034 -6.500 1.00 3.11 H new ATOM 0 HB VAL A 45 18.704 -25.622 -7.252 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.857 -25.669 -9.577 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.528 -27.195 -8.721 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.221 -26.012 -8.966 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.984 -23.537 -8.336 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.347 -23.764 -7.675 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.721 -23.499 -6.576 1.00 40.23 H new ATOM 683 N VAL A 46 16.294 -28.484 -6.335 1.00 33.24 N ATOM 684 CA VAL A 46 16.590 -29.917 -6.353 1.00 13.35 C ATOM 685 C VAL A 46 16.715 -30.393 -7.792 1.00 21.32 C ATOM 686 O VAL A 46 17.542 -31.249 -8.113 1.00 22.43 O ATOM 687 CB VAL A 46 15.490 -30.742 -5.634 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.099 -30.064 -4.338 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.259 -30.947 -6.516 1.00 11.10 C ATOM 0 H VAL A 46 15.306 -28.255 -6.448 1.00 33.24 H new ATOM 0 HA VAL A 46 17.529 -30.069 -5.820 1.00 13.35 H new ATOM 0 HB VAL A 46 15.904 -31.727 -5.419 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.326 -30.650 -3.840 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.972 -29.988 -3.689 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.717 -29.066 -4.551 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.515 -31.529 -5.973 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.837 -29.978 -6.783 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.546 -31.480 -7.423 1.00 11.10 H new ATOM 699 N PHE A 47 15.900 -29.808 -8.658 1.00 63.21 N ATOM 700 CA PHE A 47 15.846 -30.201 -10.059 1.00 72.55 C ATOM 701 C PHE A 47 16.151 -28.984 -10.915 1.00 11.21 C ATOM 702 O PHE A 47 15.452 -27.979 -10.815 1.00 10.30 O ATOM 703 CB PHE A 47 14.449 -30.761 -10.386 1.00 21.25 C ATOM 704 CG PHE A 47 14.424 -31.754 -11.520 1.00 31.24 C ATOM 705 CD1 PHE A 47 14.743 -31.372 -12.816 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.083 -33.076 -11.283 1.00 35.11 C ATOM 707 CE1 PHE A 47 14.720 -32.291 -13.849 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.057 -33.996 -12.312 1.00 61.52 C ATOM 709 CZ PHE A 47 14.377 -33.603 -13.595 1.00 51.14 C ATOM 0 H PHE A 47 15.261 -29.052 -8.412 1.00 63.21 H new ATOM 0 HA PHE A 47 16.582 -30.979 -10.264 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.044 -31.238 -9.493 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.787 -29.931 -10.632 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.012 -30.346 -13.020 1.00 33.42 H new ATOM 0 HD2 PHE A 47 13.834 -33.391 -10.280 1.00 35.11 H new ATOM 0 HE1 PHE A 47 14.970 -31.982 -14.853 1.00 40.53 H new ATOM 0 HE2 PHE A 47 13.786 -35.022 -12.113 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.359 -34.322 -14.400 1.00 51.14 H new ATOM 719 N GLY A 48 17.205 -29.067 -11.725 1.00 65.51 N ATOM 720 CA GLY A 48 17.602 -27.949 -12.565 1.00 3.32 C ATOM 721 C GLY A 48 16.549 -27.600 -13.598 1.00 73.14 C ATOM 722 O GLY A 48 15.612 -28.371 -13.817 1.00 32.53 O ATOM 0 H GLY A 48 17.794 -29.895 -11.814 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.795 -27.078 -11.939 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.537 -28.192 -13.071 1.00 3.32 H new ATOM 726 N GLU A 49 16.698 -26.434 -14.230 1.00 43.12 N ATOM 727 CA GLU A 49 15.757 -25.991 -15.252 1.00 43.14 C ATOM 728 C GLU A 49 15.632 -27.047 -16.354 1.00 60.45 C ATOM 729 O GLU A 49 16.571 -27.294 -17.111 1.00 2.22 O ATOM 730 CB GLU A 49 16.181 -24.629 -15.828 1.00 51.44 C ATOM 731 CG GLU A 49 17.633 -24.554 -16.280 1.00 44.04 C ATOM 732 CD GLU A 49 17.996 -23.184 -16.832 1.00 14.21 C ATOM 733 OE1 GLU A 49 17.739 -22.934 -18.027 1.00 54.24 O ATOM 734 OE2 GLU A 49 18.532 -22.351 -16.069 1.00 63.23 O ATOM 0 H GLU A 49 17.462 -25.782 -14.050 1.00 43.12 H new ATOM 0 HA GLU A 49 14.777 -25.865 -14.793 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.538 -24.392 -16.676 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.009 -23.861 -15.073 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.286 -24.789 -15.439 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.813 -25.310 -17.044 1.00 44.04 H new ATOM 741 N ALA A 50 14.467 -27.675 -16.413 1.00 15.04 N ATOM 742 CA ALA A 50 14.222 -28.790 -17.323 1.00 15.21 C ATOM 743 C ALA A 50 12.807 -28.737 -17.884 1.00 3.12 C ATOM 744 O ALA A 50 11.971 -27.963 -17.411 1.00 24.11 O ATOM 745 CB ALA A 50 14.459 -30.114 -16.610 1.00 15.15 C ATOM 0 H ALA A 50 13.665 -27.428 -15.834 1.00 15.04 H new ATOM 0 HA ALA A 50 14.920 -28.708 -18.156 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.273 -30.937 -17.300 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.490 -30.160 -16.261 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.784 -30.195 -15.758 1.00 15.15 H new ATOM 751 N SER A 51 12.562 -29.538 -18.917 1.00 24.24 N ATOM 752 CA SER A 51 11.251 -29.607 -19.554 1.00 52.43 C ATOM 753 C SER A 51 10.155 -29.916 -18.528 1.00 62.51 C ATOM 754 O SER A 51 10.371 -30.680 -17.579 1.00 55.12 O ATOM 755 CB SER A 51 11.254 -30.669 -20.660 1.00 22.31 C ATOM 756 OG SER A 51 10.009 -30.707 -21.336 1.00 22.35 O ATOM 0 H SER A 51 13.261 -30.153 -19.333 1.00 24.24 H new ATOM 0 HA SER A 51 11.038 -28.634 -19.996 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.051 -30.455 -21.372 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.467 -31.647 -20.228 1.00 22.31 H new ATOM 0 HG SER A 51 10.038 -31.391 -22.037 1.00 22.35 H new ATOM 762 N ARG A 52 8.978 -29.332 -18.755 1.00 22.34 N ATOM 763 CA ARG A 52 7.843 -29.428 -17.836 1.00 33.32 C ATOM 764 C ARG A 52 7.591 -30.870 -17.389 1.00 54.14 C ATOM 765 O ARG A 52 7.364 -31.131 -16.206 1.00 52.31 O ATOM 766 CB ARG A 52 6.582 -28.877 -18.519 1.00 3.52 C ATOM 767 CG ARG A 52 5.360 -28.783 -17.608 1.00 42.23 C ATOM 768 CD ARG A 52 5.532 -27.718 -16.532 1.00 23.53 C ATOM 769 NE ARG A 52 4.319 -27.549 -15.730 1.00 22.00 N ATOM 770 CZ ARG A 52 3.533 -26.471 -15.779 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.808 -25.474 -16.612 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.467 -26.401 -14.999 1.00 1.50 N ATOM 0 H ARG A 52 8.784 -28.775 -19.587 1.00 22.34 H new ATOM 0 HA ARG A 52 8.081 -28.840 -16.950 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.802 -27.885 -18.915 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.337 -29.513 -19.370 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.478 -28.555 -18.207 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.184 -29.750 -17.137 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.362 -27.991 -15.881 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.793 -26.769 -17.000 1.00 23.53 H new ATOM 0 HE ARG A 52 4.058 -28.302 -15.094 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.625 -25.528 -17.221 1.00 61.40 H new ATOM 0 HH12 ARG A 52 3.202 -24.654 -16.643 1.00 61.40 H new ATOM 0 HH21 ARG A 52 2.249 -27.169 -14.364 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.863 -25.579 -15.033 1.00 1.50 H new ATOM 786 N ALA A 53 7.643 -31.797 -18.340 1.00 30.50 N ATOM 787 CA ALA A 53 7.310 -33.196 -18.079 1.00 22.15 C ATOM 788 C ALA A 53 8.240 -33.815 -17.036 1.00 62.54 C ATOM 789 O ALA A 53 7.788 -34.520 -16.135 1.00 54.12 O ATOM 790 CB ALA A 53 7.351 -33.996 -19.374 1.00 32.44 C ATOM 0 H ALA A 53 7.914 -31.604 -19.304 1.00 30.50 H new ATOM 0 HA ALA A 53 6.299 -33.227 -17.673 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.101 -35.037 -19.167 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.630 -33.583 -20.080 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.351 -33.942 -19.804 1.00 32.44 H new ATOM 796 N SER A 54 9.535 -33.540 -17.156 1.00 73.43 N ATOM 797 CA SER A 54 10.522 -34.071 -16.220 1.00 14.52 C ATOM 798 C SER A 54 10.257 -33.526 -14.815 1.00 44.42 C ATOM 799 O SER A 54 10.264 -34.265 -13.820 1.00 24.13 O ATOM 800 CB SER A 54 11.932 -33.696 -16.688 1.00 35.32 C ATOM 801 OG SER A 54 12.138 -34.100 -18.032 1.00 32.13 O ATOM 0 H SER A 54 9.926 -32.952 -17.892 1.00 73.43 H new ATOM 0 HA SER A 54 10.442 -35.158 -16.188 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.075 -32.619 -16.601 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.673 -34.169 -16.043 1.00 35.32 H new ATOM 0 HG SER A 54 13.043 -33.851 -18.314 1.00 32.13 H new ATOM 807 N CYS A 55 9.994 -32.227 -14.755 1.00 64.42 N ATOM 808 CA CYS A 55 9.705 -31.551 -13.502 1.00 0.12 C ATOM 809 C CYS A 55 8.479 -32.173 -12.831 1.00 61.34 C ATOM 810 O CYS A 55 8.514 -32.501 -11.644 1.00 2.11 O ATOM 811 CB CYS A 55 9.473 -30.063 -13.766 1.00 24.25 C ATOM 812 SG CYS A 55 10.762 -29.300 -14.774 1.00 34.22 S ATOM 0 H CYS A 55 9.976 -31.616 -15.572 1.00 64.42 H new ATOM 0 HA CYS A 55 10.555 -31.665 -12.830 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.511 -29.936 -14.263 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.410 -29.539 -12.813 1.00 24.25 H new ATOM 0 HG CYS A 55 11.276 -28.293 -14.132 1.00 34.22 H new ATOM 818 N VAL A 56 7.410 -32.348 -13.608 1.00 30.54 N ATOM 819 CA VAL A 56 6.185 -32.975 -13.117 1.00 40.14 C ATOM 820 C VAL A 56 6.472 -34.402 -12.661 1.00 14.44 C ATOM 821 O VAL A 56 5.974 -34.850 -11.627 1.00 25.45 O ATOM 822 CB VAL A 56 5.077 -32.991 -14.206 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.836 -33.738 -13.713 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.718 -31.566 -14.631 1.00 22.04 C ATOM 0 H VAL A 56 7.369 -32.062 -14.586 1.00 30.54 H new ATOM 0 HA VAL A 56 5.827 -32.385 -12.274 1.00 40.14 H new ATOM 0 HB VAL A 56 5.465 -33.521 -15.076 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.075 -33.735 -14.494 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.103 -34.767 -13.471 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.444 -33.245 -12.823 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.940 -31.599 -15.394 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.355 -31.009 -13.767 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.602 -31.073 -15.035 1.00 22.04 H new ATOM 834 N GLU A 57 7.296 -35.097 -13.438 1.00 20.53 N ATOM 835 CA GLU A 57 7.693 -36.468 -13.136 1.00 63.13 C ATOM 836 C GLU A 57 8.318 -36.551 -11.742 1.00 50.11 C ATOM 837 O GLU A 57 8.013 -37.463 -10.967 1.00 23.30 O ATOM 838 CB GLU A 57 8.675 -36.963 -14.206 1.00 41.24 C ATOM 839 CG GLU A 57 9.153 -38.397 -14.012 1.00 22.23 C ATOM 840 CD GLU A 57 10.051 -38.865 -15.144 1.00 72.21 C ATOM 841 OE1 GLU A 57 11.261 -38.557 -15.117 1.00 2.33 O ATOM 842 OE2 GLU A 57 9.547 -39.534 -16.073 1.00 62.23 O ATOM 0 H GLU A 57 7.707 -34.726 -14.295 1.00 20.53 H new ATOM 0 HA GLU A 57 6.811 -37.108 -13.144 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.199 -36.881 -15.183 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.542 -36.303 -14.218 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.693 -38.473 -13.068 1.00 22.23 H new ATOM 0 HG3 GLU A 57 8.290 -39.058 -13.939 1.00 22.23 H new ATOM 849 N TYR A 58 9.185 -35.593 -11.423 1.00 31.40 N ATOM 850 CA TYR A 58 9.795 -35.534 -10.095 1.00 21.01 C ATOM 851 C TYR A 58 8.774 -35.128 -9.027 1.00 34.14 C ATOM 852 O TYR A 58 8.627 -35.805 -8.007 1.00 14.54 O ATOM 853 CB TYR A 58 10.979 -34.562 -10.068 1.00 21.12 C ATOM 854 CG TYR A 58 11.491 -34.326 -8.659 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.191 -35.315 -7.971 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.228 -33.135 -7.998 1.00 60.21 C ATOM 857 CE1 TYR A 58 12.621 -35.112 -6.672 1.00 61.43 C ATOM 858 CE2 TYR A 58 11.646 -32.933 -6.700 1.00 50.22 C ATOM 859 CZ TYR A 58 12.342 -33.920 -6.041 1.00 32.20 C ATOM 860 OH TYR A 58 12.741 -33.717 -4.738 1.00 3.54 O ATOM 0 H TYR A 58 9.480 -34.852 -12.059 1.00 31.40 H new ATOM 0 HA TYR A 58 10.158 -36.537 -9.869 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.786 -34.957 -10.685 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.677 -33.611 -10.508 1.00 21.12 H new ATOM 0 HD1 TYR A 58 12.401 -36.255 -8.460 1.00 72.45 H new ATOM 0 HD2 TYR A 58 10.687 -32.353 -8.509 1.00 60.21 H new ATOM 0 HE1 TYR A 58 13.172 -35.884 -6.156 1.00 61.43 H new ATOM 0 HE2 TYR A 58 11.427 -32.001 -6.201 1.00 50.22 H new ATOM 0 HH TYR A 58 12.465 -32.823 -4.447 1.00 3.54 H new ATOM 870 N VAL A 59 8.088 -34.010 -9.254 1.00 73.44 N ATOM 871 CA VAL A 59 7.090 -33.506 -8.303 1.00 43.10 C ATOM 872 C VAL A 59 6.067 -34.591 -7.949 1.00 65.21 C ATOM 873 O VAL A 59 5.573 -34.651 -6.821 1.00 73.20 O ATOM 874 CB VAL A 59 6.358 -32.256 -8.862 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.244 -31.788 -7.923 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.351 -31.124 -9.117 1.00 61.22 C ATOM 0 H VAL A 59 8.202 -33.433 -10.087 1.00 73.44 H new ATOM 0 HA VAL A 59 7.625 -33.219 -7.398 1.00 43.10 H new ATOM 0 HB VAL A 59 5.896 -32.540 -9.808 1.00 52.21 H new ATOM 0 HG11 VAL A 59 4.755 -30.911 -8.348 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.513 -32.587 -7.799 1.00 2.35 H new ATOM 0 HG13 VAL A 59 5.670 -31.532 -6.953 1.00 2.35 H new ATOM 0 HG21 VAL A 59 6.821 -30.256 -9.509 1.00 61.22 H new ATOM 0 HG22 VAL A 59 7.845 -30.856 -8.183 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.097 -31.451 -9.842 1.00 61.22 H new