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 51 SER OG : rot 32:sc= 0.701 USER MOD Set 1.2: A 54 SER OG : rot 20:sc= 1.33 USER MOD Set 1.3: A 55 CYS SG : rot 82:sc= 0.394 USER MOD Single : A 19 MET CE :methyl -119:sc= -0.62 (180deg=-1.41) USER MOD Single : A 25 ASN : amide:sc= 0.596 K(o=0.6,f=-2.2!) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 30 HIS : no HE2:sc= -0.0281 X(o=-0.028,f=-0.16) USER MOD Single : A 31 SER OG : rot -101:sc= 0.111 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.176 -23.182 -21.229 1.00 22.32 N ATOM 240 CA GLY A 18 9.215 -22.656 -20.364 1.00 55.12 C ATOM 241 C GLY A 18 9.874 -23.744 -19.542 1.00 21.01 C ATOM 242 O GLY A 18 9.196 -24.635 -19.024 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.969 -22.151 -20.968 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.787 -21.907 -19.698 1.00 55.12 H new ATOM 246 N MET A 19 11.198 -23.691 -19.429 1.00 71.05 N ATOM 247 CA MET A 19 11.929 -24.652 -18.611 1.00 33.54 C ATOM 248 C MET A 19 11.867 -24.224 -17.150 1.00 63.41 C ATOM 249 O MET A 19 12.190 -23.079 -16.814 1.00 61.02 O ATOM 250 CB MET A 19 13.391 -24.770 -19.070 1.00 64.03 C ATOM 251 CG MET A 19 13.541 -25.198 -20.524 1.00 15.00 C ATOM 252 SD MET A 19 15.263 -25.435 -21.015 1.00 45.42 S ATOM 253 CE MET A 19 15.707 -26.875 -20.044 1.00 24.42 C ATOM 0 H MET A 19 11.784 -22.996 -19.891 1.00 71.05 H new ATOM 0 HA MET A 19 11.464 -25.632 -18.724 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.886 -23.809 -18.930 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.906 -25.489 -18.433 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.993 -26.127 -20.682 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.086 -24.445 -21.168 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.522 -26.620 -19.367 1.00 24.42 H new ATOM 0 HE2 MET A 19 14.844 -27.204 -19.466 1.00 24.42 H new ATOM 0 HE3 MET A 19 16.026 -27.678 -20.709 1.00 24.42 H new ATOM 263 N PHE A 20 11.453 -25.141 -16.285 1.00 61.25 N ATOM 264 CA PHE A 20 11.247 -24.831 -14.873 1.00 32.04 C ATOM 265 C PHE A 20 12.172 -25.677 -14.006 1.00 71.52 C ATOM 266 O PHE A 20 12.560 -26.778 -14.396 1.00 70.12 O ATOM 267 CB PHE A 20 9.790 -25.108 -14.471 1.00 3.13 C ATOM 268 CG PHE A 20 8.747 -24.538 -15.406 1.00 61.03 C ATOM 269 CD1 PHE A 20 8.779 -23.205 -15.782 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.731 -25.342 -15.902 1.00 44.04 C ATOM 271 CE1 PHE A 20 7.821 -22.684 -16.629 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.769 -24.825 -16.745 1.00 71.41 C ATOM 273 CZ PHE A 20 6.814 -23.495 -17.110 1.00 15.24 C ATOM 0 H PHE A 20 11.252 -26.109 -16.536 1.00 61.25 H new ATOM 0 HA PHE A 20 11.470 -23.775 -14.721 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.646 -26.186 -14.406 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.621 -24.703 -13.473 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.564 -22.565 -15.408 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.693 -26.385 -15.625 1.00 44.04 H new ATOM 0 HE1 PHE A 20 7.860 -21.643 -16.914 1.00 24.51 H new ATOM 0 HE2 PHE A 20 5.981 -25.461 -17.119 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.062 -23.090 -17.771 1.00 15.24 H new ATOM 283 N PHE A 21 12.531 -25.162 -12.836 1.00 10.12 N ATOM 284 CA PHE A 21 13.286 -25.941 -11.855 1.00 12.01 C ATOM 285 C PHE A 21 12.385 -26.331 -10.695 1.00 31.14 C ATOM 286 O PHE A 21 11.460 -25.596 -10.342 1.00 62.34 O ATOM 287 CB PHE A 21 14.524 -25.183 -11.335 1.00 11.41 C ATOM 288 CG PHE A 21 14.468 -23.685 -11.463 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.870 -23.068 -12.635 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.038 -22.896 -10.406 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.840 -21.697 -12.754 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.008 -21.521 -10.521 1.00 22.23 C ATOM 293 CZ PHE A 21 14.410 -20.920 -11.695 1.00 73.54 C ATOM 0 H PHE A 21 12.313 -24.210 -12.541 1.00 10.12 H new ATOM 0 HA PHE A 21 13.644 -26.839 -12.358 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.668 -25.435 -10.284 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.401 -25.543 -11.872 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.211 -23.669 -13.465 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.724 -23.362 -9.484 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.153 -21.228 -13.675 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.670 -20.916 -9.692 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.389 -19.844 -11.787 1.00 73.54 H new ATOM 303 N VAL A 22 12.664 -27.487 -10.102 1.00 32.43 N ATOM 304 CA VAL A 22 11.881 -27.981 -8.983 1.00 52.22 C ATOM 305 C VAL A 22 12.608 -27.650 -7.690 1.00 31.51 C ATOM 306 O VAL A 22 13.782 -28.015 -7.515 1.00 75.34 O ATOM 307 CB VAL A 22 11.621 -29.510 -9.072 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.770 -29.989 -7.895 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.963 -29.871 -10.406 1.00 1.01 C ATOM 0 H VAL A 22 13.431 -28.099 -10.382 1.00 32.43 H new ATOM 0 HA VAL A 22 10.907 -27.493 -9.009 1.00 52.22 H new ATOM 0 HB VAL A 22 12.582 -30.021 -9.020 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.602 -31.063 -7.981 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.289 -29.776 -6.960 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.812 -29.470 -7.904 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.790 -30.946 -10.447 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.012 -29.347 -10.496 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.618 -29.577 -11.226 1.00 1.01 H new ATOM 319 N LEU A 23 11.913 -26.940 -6.809 1.00 13.42 N ATOM 320 CA LEU A 23 12.489 -26.452 -5.565 1.00 60.42 C ATOM 321 C LEU A 23 12.030 -27.306 -4.389 1.00 65.53 C ATOM 322 O LEU A 23 11.138 -28.148 -4.533 1.00 63.14 O ATOM 323 CB LEU A 23 12.061 -24.998 -5.330 1.00 73.02 C ATOM 324 CG LEU A 23 12.337 -24.033 -6.491 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.776 -22.646 -6.180 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.826 -23.961 -6.792 1.00 32.23 C ATOM 0 H LEU A 23 10.933 -26.687 -6.939 1.00 13.42 H new ATOM 0 HA LEU A 23 13.575 -26.510 -5.643 1.00 60.42 H new ATOM 0 HB2 LEU A 23 10.993 -24.982 -5.113 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.572 -24.626 -4.442 1.00 73.02 H new ATOM 0 HG LEU A 23 11.833 -24.413 -7.380 1.00 31.12 H new ATOM 0 HD11 LEU A 23 11.981 -21.975 -7.014 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.699 -22.715 -6.026 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.247 -22.257 -5.277 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.997 -23.271 -7.618 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.359 -23.609 -5.909 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.190 -24.951 -7.065 1.00 32.23 H new ATOM 338 N ILE A 24 12.618 -27.062 -3.221 1.00 4.03 N ATOM 339 CA ILE A 24 12.252 -27.786 -2.012 1.00 14.44 C ATOM 340 C ILE A 24 12.504 -26.937 -0.767 1.00 20.22 C ATOM 341 O ILE A 24 13.237 -25.943 -0.809 1.00 63.42 O ATOM 342 CB ILE A 24 13.054 -29.110 -1.869 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.378 -30.067 -0.870 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.490 -28.821 -1.429 1.00 63.03 C ATOM 345 CD1 ILE A 24 13.228 -31.268 -0.516 1.00 72.04 C ATOM 0 H ILE A 24 13.352 -26.366 -3.088 1.00 4.03 H new ATOM 0 HA ILE A 24 11.190 -28.015 -2.099 1.00 14.44 H new ATOM 0 HB ILE A 24 13.073 -29.594 -2.845 1.00 41.31 H new ATOM 0 HG12 ILE A 24 12.140 -29.519 0.042 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.434 -30.412 -1.291 1.00 51.34 H new ATOM 0 HG21 ILE A 24 15.037 -29.759 -1.334 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.978 -28.190 -2.172 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.480 -28.308 -0.467 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.690 -31.899 0.192 1.00 72.04 H new ATOM 0 HD12 ILE A 24 13.445 -31.839 -1.419 1.00 72.04 H new ATOM 0 HD13 ILE A 24 14.162 -30.933 -0.065 1.00 72.04 H new ATOM 357 N ASN A 25 11.871 -27.342 0.325 1.00 75.55 N ATOM 358 CA ASN A 25 12.194 -26.863 1.664 1.00 14.42 C ATOM 359 C ASN A 25 12.337 -28.078 2.570 1.00 33.01 C ATOM 360 O ASN A 25 11.716 -29.118 2.305 1.00 70.04 O ATOM 361 CB ASN A 25 11.107 -25.933 2.210 1.00 41.24 C ATOM 362 CG ASN A 25 11.460 -25.357 3.571 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.147 -25.944 4.607 1.00 54.42 O ATOM 364 ND2 ASN A 25 12.114 -24.207 3.581 1.00 44.54 N ATOM 0 H ASN A 25 11.110 -28.020 0.307 1.00 75.55 H new ATOM 0 HA ASN A 25 13.120 -26.289 1.627 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.944 -25.117 1.505 1.00 41.24 H new ATOM 0 HB3 ASN A 25 10.168 -26.482 2.284 1.00 41.24 H new ATOM 0 HD21 ASN A 25 12.376 -23.777 4.468 1.00 44.54 H new ATOM 0 HD22 ASN A 25 12.356 -23.750 2.702 1.00 44.54 H new ATOM 371 N ASP A 26 13.099 -27.921 3.652 1.00 0.51 N ATOM 372 CA ASP A 26 13.515 -29.046 4.511 1.00 41.45 C ATOM 373 C ASP A 26 12.322 -29.850 5.017 1.00 23.42 C ATOM 374 O ASP A 26 12.467 -30.991 5.461 1.00 60.33 O ATOM 375 CB ASP A 26 14.348 -28.551 5.700 1.00 15.32 C ATOM 376 CG ASP A 26 15.705 -28.019 5.278 1.00 11.14 C ATOM 377 OD1 ASP A 26 16.623 -28.836 5.027 1.00 61.30 O ATOM 378 OD2 ASP A 26 15.865 -26.784 5.177 1.00 61.45 O ATOM 0 H ASP A 26 13.448 -27.015 3.963 1.00 0.51 H new ATOM 0 HA ASP A 26 14.128 -29.703 3.894 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.800 -27.766 6.222 1.00 15.32 H new ATOM 0 HB3 ASP A 26 14.486 -29.368 6.408 1.00 15.32 H new ATOM 383 N GLU A 27 11.146 -29.253 4.940 1.00 22.54 N ATOM 384 CA GLU A 27 9.899 -29.935 5.259 1.00 61.02 C ATOM 385 C GLU A 27 9.440 -30.801 4.077 1.00 61.13 C ATOM 386 O GLU A 27 8.254 -31.119 3.954 1.00 71.33 O ATOM 387 CB GLU A 27 8.834 -28.891 5.604 1.00 25.02 C ATOM 388 CG GLU A 27 9.177 -28.045 6.826 1.00 4.32 C ATOM 389 CD GLU A 27 9.338 -28.882 8.088 1.00 34.53 C ATOM 390 OE1 GLU A 27 8.317 -29.218 8.716 1.00 24.01 O ATOM 391 OE2 GLU A 27 10.486 -29.213 8.455 1.00 73.21 O ATOM 0 H GLU A 27 11.026 -28.281 4.655 1.00 22.54 H new ATOM 0 HA GLU A 27 10.054 -30.592 6.115 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.691 -28.233 4.746 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.885 -29.397 5.779 1.00 25.02 H new ATOM 0 HG2 GLU A 27 10.100 -27.497 6.637 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.393 -27.304 6.983 1.00 4.32 H new ATOM 398 N GLU A 28 10.400 -31.208 3.235 1.00 74.33 N ATOM 399 CA GLU A 28 10.123 -31.922 1.991 1.00 5.20 C ATOM 400 C GLU A 28 9.076 -31.181 1.169 1.00 42.14 C ATOM 401 O GLU A 28 8.322 -31.780 0.395 1.00 30.30 O ATOM 402 CB GLU A 28 9.692 -33.356 2.299 1.00 11.13 C ATOM 403 CG GLU A 28 10.784 -34.165 2.987 1.00 44.12 C ATOM 404 CD GLU A 28 12.007 -34.378 2.105 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.950 -35.235 1.198 1.00 33.23 O ATOM 406 OE2 GLU A 28 13.037 -33.700 2.319 1.00 15.51 O ATOM 0 H GLU A 28 11.393 -31.048 3.403 1.00 74.33 H new ATOM 0 HA GLU A 28 11.033 -31.965 1.392 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.806 -33.336 2.934 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.408 -33.853 1.371 1.00 11.13 H new ATOM 0 HG2 GLU A 28 11.086 -33.655 3.902 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.381 -35.134 3.281 1.00 44.12 H new ATOM 413 N GLN A 29 9.069 -29.860 1.316 1.00 64.21 N ATOM 414 CA GLN A 29 8.092 -29.021 0.650 1.00 51.25 C ATOM 415 C GLN A 29 8.576 -28.735 -0.766 1.00 33.51 C ATOM 416 O GLN A 29 9.597 -28.089 -0.941 1.00 74.21 O ATOM 417 CB GLN A 29 7.914 -27.714 1.440 1.00 71.23 C ATOM 418 CG GLN A 29 6.577 -27.039 1.203 1.00 15.21 C ATOM 419 CD GLN A 29 6.398 -25.765 2.017 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.970 -25.615 3.097 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.588 -24.845 1.512 1.00 41.25 N ATOM 0 H GLN A 29 9.735 -29.350 1.895 1.00 64.21 H new ATOM 0 HA GLN A 29 7.128 -29.527 0.602 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.022 -27.925 2.504 1.00 71.23 H new ATOM 0 HB3 GLN A 29 8.713 -27.024 1.169 1.00 71.23 H new ATOM 0 HG2 GLN A 29 6.479 -26.803 0.143 1.00 15.21 H new ATOM 0 HG3 GLN A 29 5.776 -27.736 1.450 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.132 -25.005 0.614 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.421 -23.977 2.022 1.00 41.25 H new ATOM 430 N HIS A 30 7.838 -29.199 -1.768 1.00 71.42 N ATOM 431 CA HIS A 30 8.290 -29.114 -3.162 1.00 42.33 C ATOM 432 C HIS A 30 7.393 -28.197 -3.992 1.00 72.03 C ATOM 433 O HIS A 30 6.175 -28.167 -3.805 1.00 21.01 O ATOM 434 CB HIS A 30 8.356 -30.516 -3.797 1.00 50.11 C ATOM 435 CG HIS A 30 7.202 -31.414 -3.439 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.895 -31.177 -3.825 1.00 62.20 N ATOM 437 CD2 HIS A 30 7.170 -32.559 -2.713 1.00 60.32 C ATOM 438 CE1 HIS A 30 5.118 -32.137 -3.353 1.00 74.33 C ATOM 439 NE2 HIS A 30 5.866 -32.987 -2.676 1.00 40.22 N ATOM 0 H HIS A 30 6.925 -29.638 -1.647 1.00 71.42 H new ATOM 0 HA HIS A 30 9.291 -28.682 -3.155 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.395 -30.409 -4.881 1.00 50.11 H new ATOM 0 HB3 HIS A 30 9.284 -30.998 -3.490 1.00 50.11 H new ATOM 0 HD1 HIS A 30 5.580 -30.386 -4.386 1.00 62.20 H new ATOM 0 HD2 HIS A 30 8.015 -33.045 -2.249 1.00 60.32 H new ATOM 0 HE1 HIS A 30 4.050 -32.213 -3.497 1.00 74.33 H new ATOM 448 N SER A 31 8.012 -27.470 -4.921 1.00 35.33 N ATOM 449 CA SER A 31 7.309 -26.516 -5.777 1.00 44.32 C ATOM 450 C SER A 31 8.046 -26.385 -7.110 1.00 41.34 C ATOM 451 O SER A 31 9.055 -27.060 -7.336 1.00 42.53 O ATOM 452 CB SER A 31 7.201 -25.149 -5.082 1.00 53.22 C ATOM 453 OG SER A 31 6.452 -24.231 -5.862 1.00 51.33 O ATOM 0 H SER A 31 9.014 -27.526 -5.101 1.00 35.33 H new ATOM 0 HA SER A 31 6.299 -26.881 -5.964 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.729 -25.271 -4.107 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.199 -24.749 -4.905 1.00 53.22 H new ATOM 0 HG SER A 31 7.063 -23.624 -6.330 1.00 51.33 H new ATOM 459 N LEU A 32 7.550 -25.512 -7.980 1.00 3.13 N ATOM 460 CA LEU A 32 8.094 -25.362 -9.326 1.00 2.12 C ATOM 461 C LEU A 32 8.259 -23.877 -9.660 1.00 23.13 C ATOM 462 O LEU A 32 7.357 -23.075 -9.399 1.00 0.03 O ATOM 463 CB LEU A 32 7.155 -26.048 -10.330 1.00 20.23 C ATOM 464 CG LEU A 32 7.709 -26.220 -11.753 1.00 74.50 C ATOM 465 CD1 LEU A 32 8.948 -27.115 -11.744 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.640 -26.789 -12.683 1.00 54.31 C ATOM 0 H LEU A 32 6.766 -24.893 -7.775 1.00 3.13 H new ATOM 0 HA LEU A 32 9.075 -25.833 -9.383 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.894 -27.032 -9.941 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.231 -25.472 -10.387 1.00 20.23 H new ATOM 0 HG LEU A 32 7.999 -25.238 -12.127 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.325 -27.224 -12.761 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.718 -26.664 -11.118 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.686 -28.096 -11.347 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.053 -26.903 -13.685 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.315 -27.761 -12.312 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.788 -26.110 -12.717 1.00 54.31 H new ATOM 478 N TRP A 33 9.406 -23.511 -10.234 1.00 3.12 N ATOM 479 CA TRP A 33 9.737 -22.100 -10.458 1.00 32.24 C ATOM 480 C TRP A 33 10.328 -21.888 -11.858 1.00 54.31 C ATOM 481 O TRP A 33 11.125 -22.707 -12.325 1.00 25.10 O ATOM 482 CB TRP A 33 10.738 -21.639 -9.387 1.00 63.34 C ATOM 483 CG TRP A 33 10.665 -20.173 -9.073 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.585 -19.214 -9.391 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.609 -19.497 -8.381 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.168 -17.991 -8.931 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.959 -18.136 -8.309 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.400 -19.912 -7.812 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.149 -17.189 -7.691 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.596 -18.970 -7.199 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.972 -17.622 -7.143 1.00 1.12 C ATOM 0 H TRP A 33 10.119 -24.167 -10.551 1.00 3.12 H new ATOM 0 HA TRP A 33 8.823 -21.510 -10.387 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.562 -22.205 -8.472 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.748 -21.879 -9.721 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.506 -19.393 -9.926 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.678 -17.114 -9.036 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.101 -20.949 -7.851 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.438 -16.150 -7.645 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.661 -19.279 -6.755 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.320 -16.910 -6.658 1.00 1.12 H new ATOM 502 N PRO A 34 9.943 -20.794 -12.552 1.00 25.13 N ATOM 503 CA PRO A 34 10.446 -20.490 -13.895 1.00 42.25 C ATOM 504 C PRO A 34 11.792 -19.762 -13.883 1.00 14.23 C ATOM 505 O PRO A 34 12.119 -19.042 -12.938 1.00 50.31 O ATOM 506 CB PRO A 34 9.347 -19.590 -14.464 1.00 31.40 C ATOM 507 CG PRO A 34 8.847 -18.834 -13.278 1.00 22.21 C ATOM 508 CD PRO A 34 8.970 -19.773 -12.096 1.00 51.42 C ATOM 0 HA PRO A 34 10.637 -21.392 -14.476 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.737 -18.919 -15.229 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.553 -20.175 -14.928 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.432 -17.929 -13.118 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.812 -18.523 -13.422 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.325 -19.252 -11.207 1.00 51.42 H new ATOM 0 HD3 PRO A 34 8.010 -20.222 -11.841 1.00 51.42 H new ATOM 516 N THR A 35 12.552 -19.946 -14.960 1.00 20.31 N ATOM 517 CA THR A 35 13.880 -19.351 -15.108 1.00 14.53 C ATOM 518 C THR A 35 13.818 -17.823 -15.110 1.00 24.53 C ATOM 519 O THR A 35 14.769 -17.145 -14.712 1.00 70.21 O ATOM 520 CB THR A 35 14.543 -19.846 -16.414 1.00 2.34 C ATOM 521 OG1 THR A 35 13.651 -19.639 -17.521 1.00 13.41 O ATOM 522 CG2 THR A 35 14.899 -21.324 -16.326 1.00 20.12 C ATOM 0 H THR A 35 12.264 -20.513 -15.757 1.00 20.31 H new ATOM 0 HA THR A 35 14.477 -19.664 -14.252 1.00 14.53 H new ATOM 0 HB THR A 35 15.461 -19.277 -16.562 1.00 2.34 H new ATOM 0 HG1 THR A 35 14.076 -19.952 -18.347 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.363 -21.643 -17.259 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.595 -21.482 -15.502 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.994 -21.907 -16.154 1.00 20.12 H new ATOM 530 N PHE A 36 12.677 -17.302 -15.540 1.00 54.32 N ATOM 531 CA PHE A 36 12.462 -15.864 -15.664 1.00 23.33 C ATOM 532 C PHE A 36 12.434 -15.185 -14.292 1.00 20.31 C ATOM 533 O PHE A 36 12.507 -13.959 -14.198 1.00 11.01 O ATOM 534 CB PHE A 36 11.143 -15.613 -16.408 1.00 71.31 C ATOM 535 CG PHE A 36 11.010 -16.423 -17.674 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.642 -16.019 -18.837 1.00 21.12 C ATOM 537 CD2 PHE A 36 10.266 -17.595 -17.693 1.00 72.31 C ATOM 538 CE1 PHE A 36 11.533 -16.762 -19.997 1.00 35.02 C ATOM 539 CE2 PHE A 36 10.155 -18.343 -18.850 1.00 4.13 C ATOM 540 CZ PHE A 36 10.789 -17.924 -20.003 1.00 61.34 C ATOM 0 H PHE A 36 11.872 -17.865 -15.814 1.00 54.32 H new ATOM 0 HA PHE A 36 13.291 -15.435 -16.227 1.00 23.33 H new ATOM 0 HB2 PHE A 36 10.310 -15.847 -15.746 1.00 71.31 H new ATOM 0 HB3 PHE A 36 11.068 -14.554 -16.653 1.00 71.31 H new ATOM 0 HD1 PHE A 36 12.228 -15.112 -18.838 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.768 -17.926 -16.793 1.00 72.31 H new ATOM 0 HE1 PHE A 36 12.030 -16.433 -20.898 1.00 35.02 H new ATOM 0 HE2 PHE A 36 9.574 -19.253 -18.852 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.703 -18.506 -20.909 1.00 61.34 H new ATOM 550 N ALA A 37 12.332 -15.983 -13.230 1.00 31.31 N ATOM 551 CA ALA A 37 12.290 -15.457 -11.867 1.00 2.32 C ATOM 552 C ALA A 37 13.334 -16.149 -10.996 1.00 65.11 C ATOM 553 O ALA A 37 13.725 -17.285 -11.269 1.00 71.31 O ATOM 554 CB ALA A 37 10.893 -15.632 -11.276 1.00 32.12 C ATOM 0 H ALA A 37 12.277 -17.000 -13.288 1.00 31.31 H new ATOM 0 HA ALA A 37 12.522 -14.392 -11.896 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.875 -15.236 -10.261 1.00 32.12 H new ATOM 0 HB2 ALA A 37 10.169 -15.094 -11.888 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.636 -16.691 -11.257 1.00 32.12 H new ATOM 560 N ASP A 38 13.786 -15.463 -9.950 1.00 62.40 N ATOM 561 CA ASP A 38 14.783 -16.018 -9.034 1.00 71.51 C ATOM 562 C ASP A 38 14.111 -16.801 -7.914 1.00 32.04 C ATOM 563 O ASP A 38 12.973 -16.506 -7.535 1.00 55.21 O ATOM 564 CB ASP A 38 15.669 -14.913 -8.444 1.00 73.44 C ATOM 565 CG ASP A 38 16.607 -14.308 -9.477 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.599 -14.973 -9.848 1.00 71.03 O ATOM 567 OD2 ASP A 38 16.364 -13.164 -9.919 1.00 12.15 O ATOM 0 H ASP A 38 13.478 -14.520 -9.714 1.00 62.40 H new ATOM 0 HA ASP A 38 15.415 -16.697 -9.607 1.00 71.51 H new ATOM 0 HB2 ASP A 38 15.037 -14.128 -8.027 1.00 73.44 H new ATOM 0 HB3 ASP A 38 16.255 -15.322 -7.621 1.00 73.44 H new ATOM 572 N VAL A 39 14.832 -17.786 -7.382 1.00 54.22 N ATOM 573 CA VAL A 39 14.312 -18.678 -6.343 1.00 43.22 C ATOM 574 C VAL A 39 13.812 -17.887 -5.124 1.00 15.13 C ATOM 575 O VAL A 39 14.536 -17.043 -4.588 1.00 15.20 O ATOM 576 CB VAL A 39 15.401 -19.686 -5.893 1.00 24.11 C ATOM 577 CG1 VAL A 39 14.882 -20.615 -4.793 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.910 -20.485 -7.091 1.00 12.12 C ATOM 0 H VAL A 39 15.793 -17.990 -7.658 1.00 54.22 H new ATOM 0 HA VAL A 39 13.471 -19.222 -6.773 1.00 43.22 H new ATOM 0 HB VAL A 39 16.234 -19.121 -5.474 1.00 24.11 H new ATOM 0 HG11 VAL A 39 15.670 -21.309 -4.501 1.00 4.21 H new ATOM 0 HG12 VAL A 39 14.581 -20.023 -3.929 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.025 -21.176 -5.165 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.674 -21.189 -6.761 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.082 -21.033 -7.541 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.338 -19.804 -7.827 1.00 12.12 H new ATOM 588 N PRO A 40 12.563 -18.142 -4.679 1.00 15.15 N ATOM 589 CA PRO A 40 11.964 -17.436 -3.539 1.00 14.42 C ATOM 590 C PRO A 40 12.606 -17.826 -2.203 1.00 75.04 C ATOM 591 O PRO A 40 12.962 -18.994 -1.977 1.00 54.23 O ATOM 592 CB PRO A 40 10.489 -17.857 -3.589 1.00 2.52 C ATOM 593 CG PRO A 40 10.492 -19.176 -4.280 1.00 3.34 C ATOM 594 CD PRO A 40 11.636 -19.135 -5.258 1.00 13.40 C ATOM 0 HA PRO A 40 12.108 -16.358 -3.606 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.066 -17.936 -2.587 1.00 2.52 H new ATOM 0 HB3 PRO A 40 9.888 -17.128 -4.132 1.00 2.52 H new ATOM 0 HG2 PRO A 40 10.619 -19.989 -3.566 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.546 -19.348 -4.794 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.109 -20.111 -5.360 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.302 -18.837 -6.252 1.00 13.40 H new ATOM 602 N ALA A 41 12.745 -16.832 -1.327 1.00 33.41 N ATOM 603 CA ALA A 41 13.367 -17.015 -0.020 1.00 52.11 C ATOM 604 C ALA A 41 12.748 -18.194 0.730 1.00 43.14 C ATOM 605 O ALA A 41 11.523 -18.306 0.836 1.00 23.12 O ATOM 606 CB ALA A 41 13.243 -15.738 0.802 1.00 52.40 C ATOM 0 H ALA A 41 12.429 -15.879 -1.505 1.00 33.41 H new ATOM 0 HA ALA A 41 14.423 -17.237 -0.175 1.00 52.11 H new ATOM 0 HB1 ALA A 41 13.710 -15.885 1.776 1.00 52.40 H new ATOM 0 HB2 ALA A 41 13.740 -14.920 0.281 1.00 52.40 H new ATOM 0 HB3 ALA A 41 12.189 -15.494 0.938 1.00 52.40 H new ATOM 612 N GLY A 42 13.605 -19.073 1.237 1.00 10.21 N ATOM 613 CA GLY A 42 13.149 -20.246 1.954 1.00 25.41 C ATOM 614 C GLY A 42 13.254 -21.506 1.120 1.00 61.12 C ATOM 615 O GLY A 42 13.424 -22.601 1.662 1.00 34.40 O ATOM 0 H GLY A 42 14.619 -18.991 1.162 1.00 10.21 H new ATOM 0 HA2 GLY A 42 13.738 -20.365 2.864 1.00 25.41 H new ATOM 0 HA3 GLY A 42 12.113 -20.102 2.261 1.00 25.41 H new ATOM 619 N TRP A 43 13.172 -21.357 -0.201 1.00 42.44 N ATOM 620 CA TRP A 43 13.201 -22.508 -1.101 1.00 35.33 C ATOM 621 C TRP A 43 14.600 -22.711 -1.678 1.00 5.14 C ATOM 622 O TRP A 43 15.404 -21.777 -1.715 1.00 44.43 O ATOM 623 CB TRP A 43 12.187 -22.312 -2.234 1.00 0.31 C ATOM 624 CG TRP A 43 10.773 -22.151 -1.750 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.185 -21.004 -1.293 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.770 -23.174 -1.671 1.00 4.32 C ATOM 627 NE1 TRP A 43 8.878 -21.249 -0.949 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.601 -22.572 -1.168 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.747 -24.539 -1.978 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.424 -23.285 -0.969 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.578 -25.244 -1.779 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.431 -24.617 -1.280 1.00 1.41 C ATOM 0 H TRP A 43 13.085 -20.455 -0.670 1.00 42.44 H new ATOM 0 HA TRP A 43 12.934 -23.398 -0.531 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.467 -21.432 -2.814 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.237 -23.167 -2.908 1.00 0.31 H new ATOM 0 HD1 TRP A 43 10.677 -20.046 -1.214 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.220 -20.558 -0.589 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.628 -25.031 -2.363 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.537 -22.805 -0.583 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.548 -26.298 -2.012 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.531 -25.197 -1.137 1.00 1.41 H new ATOM 643 N ARG A 44 14.891 -23.937 -2.106 1.00 11.32 N ATOM 644 CA ARG A 44 16.166 -24.256 -2.753 1.00 5.43 C ATOM 645 C ARG A 44 15.938 -25.182 -3.938 1.00 3.31 C ATOM 646 O ARG A 44 15.002 -25.980 -3.936 1.00 13.14 O ATOM 647 CB ARG A 44 17.132 -24.904 -1.753 1.00 25.21 C ATOM 648 CG ARG A 44 16.720 -26.297 -1.282 1.00 12.21 C ATOM 649 CD ARG A 44 17.569 -26.759 -0.107 1.00 42.25 C ATOM 650 NE ARG A 44 17.453 -25.848 1.033 1.00 33.10 N ATOM 651 CZ ARG A 44 17.222 -26.244 2.284 1.00 75.23 C ATOM 652 NH1 ARG A 44 17.112 -27.533 2.570 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.099 -25.346 3.250 1.00 70.20 N ATOM 0 H ARG A 44 14.258 -24.732 -2.017 1.00 11.32 H new ATOM 0 HA ARG A 44 16.611 -23.328 -3.112 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.119 -24.967 -2.210 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.224 -24.253 -0.883 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.669 -26.289 -0.993 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.819 -27.005 -2.105 1.00 12.21 H new ATOM 0 HD2 ARG A 44 17.261 -27.760 0.194 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.612 -26.826 -0.415 1.00 42.25 H new ATOM 0 HE ARG A 44 17.555 -24.848 0.859 1.00 33.10 H new ATOM 0 HH11 ARG A 44 17.204 -28.229 1.830 1.00 51.22 H new ATOM 0 HH12 ARG A 44 16.935 -27.829 3.530 1.00 51.22 H new ATOM 0 HH21 ARG A 44 17.181 -24.352 3.036 1.00 70.20 H new ATOM 0 HH22 ARG A 44 16.922 -25.648 4.208 1.00 70.20 H new ATOM 667 N VAL A 45 16.791 -25.072 -4.947 1.00 33.52 N ATOM 668 CA VAL A 45 16.654 -25.869 -6.160 1.00 3.11 C ATOM 669 C VAL A 45 17.117 -27.305 -5.921 1.00 0.20 C ATOM 670 O VAL A 45 18.164 -27.532 -5.314 1.00 14.01 O ATOM 671 CB VAL A 45 17.479 -25.276 -7.330 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.272 -26.099 -8.601 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.118 -23.813 -7.570 1.00 40.23 C ATOM 0 H VAL A 45 17.589 -24.436 -4.950 1.00 33.52 H new ATOM 0 HA VAL A 45 15.597 -25.857 -6.426 1.00 3.11 H new ATOM 0 HB VAL A 45 18.533 -25.320 -7.057 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.859 -25.669 -9.413 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.593 -27.126 -8.426 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.216 -26.090 -8.872 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.712 -23.423 -8.396 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.059 -23.735 -7.816 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.325 -23.235 -6.670 1.00 40.23 H new ATOM 683 N VAL A 46 16.323 -28.264 -6.378 1.00 33.24 N ATOM 684 CA VAL A 46 16.717 -29.671 -6.359 1.00 13.35 C ATOM 685 C VAL A 46 16.895 -30.156 -7.786 1.00 21.32 C ATOM 686 O VAL A 46 17.837 -30.885 -8.102 1.00 22.43 O ATOM 687 CB VAL A 46 15.672 -30.560 -5.635 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.207 -29.882 -4.365 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.476 -30.904 -6.525 1.00 11.10 C ATOM 0 H VAL A 46 15.396 -28.094 -6.769 1.00 33.24 H new ATOM 0 HA VAL A 46 17.654 -29.751 -5.807 1.00 13.35 H new ATOM 0 HB VAL A 46 16.163 -31.501 -5.388 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.474 -30.513 -3.863 1.00 54.42 H new ATOM 0 HG12 VAL A 46 16.060 -29.721 -3.705 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.752 -28.922 -4.610 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.776 -31.527 -5.969 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.977 -29.986 -6.835 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.822 -31.444 -7.406 1.00 11.10 H new ATOM 699 N PHE A 47 15.992 -29.706 -8.650 1.00 63.21 N ATOM 700 CA PHE A 47 16.004 -30.092 -10.053 1.00 72.55 C ATOM 701 C PHE A 47 16.199 -28.834 -10.890 1.00 11.21 C ATOM 702 O PHE A 47 15.410 -27.901 -10.774 1.00 10.30 O ATOM 703 CB PHE A 47 14.677 -30.786 -10.410 1.00 21.25 C ATOM 704 CG PHE A 47 14.765 -31.755 -11.562 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.102 -31.323 -12.836 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.504 -33.104 -11.364 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.177 -32.217 -13.887 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.576 -34.001 -12.412 1.00 61.52 C ATOM 709 CZ PHE A 47 14.913 -33.556 -13.676 1.00 51.14 C ATOM 0 H PHE A 47 15.237 -29.068 -8.399 1.00 63.21 H new ATOM 0 HA PHE A 47 16.815 -30.792 -10.253 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.313 -31.319 -9.531 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.936 -30.023 -10.650 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.308 -30.277 -13.009 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.241 -33.457 -10.378 1.00 35.11 H new ATOM 0 HE1 PHE A 47 15.442 -31.868 -14.874 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.369 -35.048 -12.244 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.970 -34.254 -14.498 1.00 51.14 H new ATOM 719 N GLY A 48 17.254 -28.804 -11.701 1.00 65.51 N ATOM 720 CA GLY A 48 17.570 -27.614 -12.483 1.00 3.32 C ATOM 721 C GLY A 48 16.529 -27.318 -13.545 1.00 73.14 C ATOM 722 O GLY A 48 15.561 -28.068 -13.693 1.00 32.53 O ATOM 0 H GLY A 48 17.899 -29.583 -11.833 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.655 -26.757 -11.815 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.542 -27.745 -12.959 1.00 3.32 H new ATOM 726 N GLU A 49 16.721 -26.222 -14.282 1.00 43.12 N ATOM 727 CA GLU A 49 15.796 -25.856 -15.350 1.00 43.14 C ATOM 728 C GLU A 49 15.645 -27.008 -16.342 1.00 60.45 C ATOM 729 O GLU A 49 16.582 -27.365 -17.053 1.00 2.22 O ATOM 730 CB GLU A 49 16.215 -24.547 -16.063 1.00 51.44 C ATOM 731 CG GLU A 49 17.706 -24.213 -16.017 1.00 44.04 C ATOM 732 CD GLU A 49 18.593 -25.238 -16.709 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.640 -25.251 -17.959 1.00 63.23 O ATOM 734 OE2 GLU A 49 19.263 -26.023 -16.003 1.00 54.24 O ATOM 0 H GLU A 49 17.503 -25.579 -14.159 1.00 43.12 H new ATOM 0 HA GLU A 49 14.825 -25.664 -14.894 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.908 -24.610 -17.107 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.663 -23.720 -15.617 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.864 -23.239 -16.481 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.016 -24.124 -14.976 1.00 44.04 H new ATOM 741 N ALA A 50 14.461 -27.602 -16.351 1.00 15.04 N ATOM 742 CA ALA A 50 14.161 -28.744 -17.202 1.00 15.21 C ATOM 743 C ALA A 50 12.788 -28.590 -17.833 1.00 3.12 C ATOM 744 O ALA A 50 12.002 -27.720 -17.445 1.00 24.11 O ATOM 745 CB ALA A 50 14.236 -30.043 -16.405 1.00 15.15 C ATOM 0 H ALA A 50 13.679 -27.305 -15.767 1.00 15.04 H new ATOM 0 HA ALA A 50 14.906 -28.784 -17.996 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.009 -30.885 -17.059 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.240 -30.162 -15.996 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.514 -30.012 -15.589 1.00 15.15 H new ATOM 751 N SER A 51 12.525 -29.422 -18.828 1.00 24.24 N ATOM 752 CA SER A 51 11.235 -29.464 -19.496 1.00 52.43 C ATOM 753 C SER A 51 10.107 -29.769 -18.501 1.00 62.51 C ATOM 754 O SER A 51 10.339 -30.349 -17.437 1.00 55.12 O ATOM 755 CB SER A 51 11.290 -30.513 -20.614 1.00 22.31 C ATOM 756 OG SER A 51 11.999 -31.670 -20.190 1.00 22.35 O ATOM 0 H SER A 51 13.203 -30.089 -19.196 1.00 24.24 H new ATOM 0 HA SER A 51 11.019 -28.488 -19.930 1.00 52.43 H new ATOM 0 HB2 SER A 51 10.278 -30.790 -20.909 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.773 -30.088 -21.494 1.00 22.31 H new ATOM 0 HG SER A 51 11.866 -31.801 -19.228 1.00 22.35 H new ATOM 762 N ARG A 52 8.892 -29.377 -18.864 1.00 22.34 N ATOM 763 CA ARG A 52 7.724 -29.528 -17.997 1.00 33.32 C ATOM 764 C ARG A 52 7.567 -30.971 -17.509 1.00 54.14 C ATOM 765 O ARG A 52 7.466 -31.214 -16.308 1.00 52.31 O ATOM 766 CB ARG A 52 6.463 -29.090 -18.762 1.00 3.52 C ATOM 767 CG ARG A 52 5.173 -29.142 -17.946 1.00 42.23 C ATOM 768 CD ARG A 52 5.096 -28.025 -16.911 1.00 23.53 C ATOM 769 NE ARG A 52 3.860 -28.096 -16.124 1.00 22.00 N ATOM 770 CZ ARG A 52 3.039 -27.064 -15.900 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.278 -25.881 -16.456 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.967 -27.227 -15.130 1.00 1.50 N ATOM 0 H ARG A 52 8.686 -28.946 -19.765 1.00 22.34 H new ATOM 0 HA ARG A 52 7.864 -28.897 -17.119 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.608 -28.072 -19.123 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.348 -29.726 -19.640 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.318 -29.071 -18.618 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.103 -30.106 -17.442 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.956 -28.088 -16.244 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.152 -27.059 -17.413 1.00 23.53 H new ATOM 0 HE ARG A 52 3.609 -28.997 -15.718 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.092 -25.755 -17.058 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.648 -25.098 -16.281 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.773 -28.137 -14.712 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.339 -26.442 -14.957 1.00 1.50 H new ATOM 786 N ALA A 53 7.569 -31.919 -18.444 1.00 30.50 N ATOM 787 CA ALA A 53 7.298 -33.323 -18.123 1.00 22.15 C ATOM 788 C ALA A 53 8.271 -33.874 -17.075 1.00 62.54 C ATOM 789 O ALA A 53 7.849 -34.537 -16.123 1.00 54.12 O ATOM 790 CB ALA A 53 7.330 -34.178 -19.386 1.00 32.44 C ATOM 0 H ALA A 53 7.755 -31.743 -19.431 1.00 30.50 H new ATOM 0 HA ALA A 53 6.298 -33.368 -17.691 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.127 -35.217 -19.127 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.573 -33.823 -20.085 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.314 -34.105 -19.850 1.00 32.44 H new ATOM 796 N SER A 54 9.565 -33.603 -17.250 1.00 73.43 N ATOM 797 CA SER A 54 10.587 -34.044 -16.296 1.00 14.52 C ATOM 798 C SER A 54 10.308 -33.475 -14.899 1.00 44.42 C ATOM 799 O SER A 54 10.291 -34.208 -13.897 1.00 24.13 O ATOM 800 CB SER A 54 11.979 -33.616 -16.795 1.00 35.32 C ATOM 801 OG SER A 54 11.942 -32.308 -17.347 1.00 32.13 O ATOM 0 H SER A 54 9.932 -33.079 -18.045 1.00 73.43 H new ATOM 0 HA SER A 54 10.558 -35.131 -16.222 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.690 -33.646 -15.970 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.333 -34.322 -17.547 1.00 35.32 H new ATOM 0 HG SER A 54 11.146 -31.838 -17.021 1.00 32.13 H new ATOM 807 N CYS A 55 10.057 -32.171 -14.852 1.00 64.42 N ATOM 808 CA CYS A 55 9.782 -31.474 -13.602 1.00 0.12 C ATOM 809 C CYS A 55 8.553 -32.071 -12.915 1.00 61.34 C ATOM 810 O CYS A 55 8.588 -32.394 -11.724 1.00 2.11 O ATOM 811 CB CYS A 55 9.572 -29.983 -13.885 1.00 24.25 C ATOM 812 SG CYS A 55 10.927 -29.224 -14.811 1.00 34.22 S ATOM 0 H CYS A 55 10.039 -31.570 -15.676 1.00 64.42 H new ATOM 0 HA CYS A 55 10.633 -31.592 -12.931 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.645 -29.855 -14.444 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.450 -29.456 -12.939 1.00 24.25 H new ATOM 0 HG CYS A 55 10.782 -29.477 -16.078 1.00 34.22 H new ATOM 818 N VAL A 56 7.482 -32.247 -13.689 1.00 30.54 N ATOM 819 CA VAL A 56 6.233 -32.804 -13.180 1.00 40.14 C ATOM 820 C VAL A 56 6.443 -34.232 -12.686 1.00 14.44 C ATOM 821 O VAL A 56 5.886 -34.630 -11.665 1.00 25.45 O ATOM 822 CB VAL A 56 5.122 -32.785 -14.262 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.832 -33.424 -13.747 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.866 -31.357 -14.736 1.00 22.04 C ATOM 0 H VAL A 56 7.457 -32.008 -14.680 1.00 30.54 H new ATOM 0 HA VAL A 56 5.913 -32.179 -12.346 1.00 40.14 H new ATOM 0 HB VAL A 56 5.468 -33.377 -15.110 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.074 -33.395 -14.530 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.025 -34.460 -13.468 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.476 -32.874 -12.876 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.084 -31.360 -15.495 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.550 -30.745 -13.892 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.782 -30.945 -15.160 1.00 22.04 H new ATOM 834 N GLU A 57 7.265 -34.988 -13.408 1.00 20.53 N ATOM 835 CA GLU A 57 7.528 -36.380 -13.062 1.00 63.13 C ATOM 836 C GLU A 57 8.234 -36.467 -11.712 1.00 50.11 C ATOM 837 O GLU A 57 7.881 -37.298 -10.871 1.00 23.30 O ATOM 838 CB GLU A 57 8.363 -37.058 -14.157 1.00 41.24 C ATOM 839 CG GLU A 57 8.558 -38.559 -13.951 1.00 22.23 C ATOM 840 CD GLU A 57 9.159 -39.239 -15.170 1.00 72.21 C ATOM 841 OE1 GLU A 57 8.420 -39.461 -16.153 1.00 62.23 O ATOM 842 OE2 GLU A 57 10.369 -39.545 -15.165 1.00 2.33 O ATOM 0 H GLU A 57 7.760 -34.659 -14.237 1.00 20.53 H new ATOM 0 HA GLU A 57 6.576 -36.905 -12.986 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.881 -36.894 -15.121 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.341 -36.578 -14.203 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.206 -38.723 -13.090 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.597 -39.019 -13.719 1.00 22.23 H new ATOM 849 N TYR A 58 9.217 -35.590 -11.500 1.00 31.40 N ATOM 850 CA TYR A 58 9.939 -35.562 -10.229 1.00 21.01 C ATOM 851 C TYR A 58 8.984 -35.225 -9.081 1.00 34.14 C ATOM 852 O TYR A 58 8.884 -35.971 -8.103 1.00 14.54 O ATOM 853 CB TYR A 58 11.096 -34.549 -10.269 1.00 21.12 C ATOM 854 CG TYR A 58 11.881 -34.487 -8.964 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.921 -35.379 -8.711 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.570 -33.551 -7.979 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.625 -35.337 -7.521 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.266 -33.509 -6.788 1.00 50.22 C ATOM 859 CZ TYR A 58 13.291 -34.401 -6.563 1.00 32.20 C ATOM 860 OH TYR A 58 13.983 -34.357 -5.372 1.00 3.54 O ATOM 0 H TYR A 58 9.528 -34.899 -12.183 1.00 31.40 H new ATOM 0 HA TYR A 58 10.361 -36.553 -10.061 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.773 -34.812 -11.081 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.697 -33.560 -10.494 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.182 -36.116 -9.457 1.00 72.45 H new ATOM 0 HD2 TYR A 58 10.770 -32.846 -8.151 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.432 -36.033 -7.342 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.008 -32.779 -6.035 1.00 50.22 H new ATOM 0 HH TYR A 58 13.622 -33.640 -4.810 1.00 3.54 H new ATOM 870 N VAL A 59 8.289 -34.093 -9.211 1.00 73.44 N ATOM 871 CA VAL A 59 7.325 -33.651 -8.203 1.00 43.10 C ATOM 872 C VAL A 59 6.288 -34.739 -7.909 1.00 65.21 C ATOM 873 O VAL A 59 5.965 -34.996 -6.749 1.00 73.20 O ATOM 874 CB VAL A 59 6.591 -32.359 -8.649 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.578 -31.910 -7.594 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.591 -31.242 -8.944 1.00 61.22 C ATOM 0 H VAL A 59 8.377 -33.464 -10.009 1.00 73.44 H new ATOM 0 HA VAL A 59 7.893 -33.443 -7.296 1.00 43.10 H new ATOM 0 HB VAL A 59 6.046 -32.583 -9.566 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.078 -31.002 -7.933 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.839 -32.696 -7.442 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.095 -31.711 -6.655 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.054 -30.346 -9.255 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.170 -31.025 -8.046 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.264 -31.557 -9.742 1.00 61.22 H new