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= 1.02 K(o=1.7,f=-3.1!) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.696 K(o=1.7,f=-4.7) USER MOD Single : A 19 MET CE :methyl 141:sc= -0.0923 (180deg=-0.973) USER MOD Single : A 30 HIS : no HD1:sc= -0.391 K(o=-0.39,f=-1.6) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0572 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0093 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 -137:sc= 0.835 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.406 -24.487 -21.663 1.00 22.32 N ATOM 240 CA GLY A 18 9.335 -23.747 -20.836 1.00 55.12 C ATOM 241 C GLY A 18 10.069 -24.656 -19.870 1.00 21.01 C ATOM 242 O GLY A 18 9.473 -25.577 -19.305 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.056 -23.231 -21.470 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.796 -22.981 -20.278 1.00 55.12 H new ATOM 246 N MET A 19 11.363 -24.416 -19.687 1.00 71.05 N ATOM 247 CA MET A 19 12.161 -25.209 -18.761 1.00 33.54 C ATOM 248 C MET A 19 12.121 -24.566 -17.384 1.00 63.41 C ATOM 249 O MET A 19 12.393 -23.372 -17.246 1.00 61.02 O ATOM 250 CB MET A 19 13.612 -25.329 -19.250 1.00 64.03 C ATOM 251 CG MET A 19 13.724 -25.734 -20.712 1.00 15.00 C ATOM 252 SD MET A 19 15.407 -26.176 -21.195 1.00 45.42 S ATOM 253 CE MET A 19 15.630 -27.706 -20.287 1.00 24.42 C ATOM 0 H MET A 19 11.880 -23.680 -20.167 1.00 71.05 H new ATOM 0 HA MET A 19 11.742 -26.214 -18.707 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.117 -24.374 -19.105 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.135 -26.062 -18.636 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.064 -26.581 -20.900 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.376 -24.913 -21.338 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.182 -28.417 -20.902 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.188 -27.508 -19.372 1.00 24.42 H new ATOM 0 HE3 MET A 19 14.656 -28.125 -20.035 1.00 24.42 H new ATOM 263 N PHE A 20 11.771 -25.350 -16.369 1.00 61.25 N ATOM 264 CA PHE A 20 11.631 -24.831 -15.006 1.00 32.04 C ATOM 265 C PHE A 20 12.442 -25.700 -14.041 1.00 71.52 C ATOM 266 O PHE A 20 12.794 -26.831 -14.370 1.00 70.12 O ATOM 267 CB PHE A 20 10.153 -24.815 -14.571 1.00 3.13 C ATOM 268 CG PHE A 20 9.165 -24.301 -15.606 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.440 -23.192 -16.398 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.951 -24.945 -15.780 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.524 -22.747 -17.338 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.038 -24.500 -16.713 1.00 71.41 C ATOM 273 CZ PHE A 20 7.324 -23.403 -17.494 1.00 15.24 C ATOM 0 H PHE A 20 11.578 -26.347 -16.461 1.00 61.25 H new ATOM 0 HA PHE A 20 12.006 -23.808 -14.986 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.865 -25.829 -14.293 1.00 3.13 H new ATOM 0 HB3 PHE A 20 10.064 -24.201 -13.675 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.379 -22.671 -16.279 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.716 -25.809 -15.176 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.752 -21.885 -17.948 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.095 -25.014 -16.831 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.609 -23.058 -18.227 1.00 15.24 H new ATOM 283 N PHE A 21 12.735 -25.175 -12.854 1.00 10.12 N ATOM 284 CA PHE A 21 13.498 -25.919 -11.847 1.00 12.01 C ATOM 285 C PHE A 21 12.611 -26.306 -10.668 1.00 31.14 C ATOM 286 O PHE A 21 11.687 -25.575 -10.312 1.00 62.34 O ATOM 287 CB PHE A 21 14.719 -25.111 -11.363 1.00 11.41 C ATOM 288 CG PHE A 21 14.622 -23.621 -11.582 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.980 -23.072 -12.804 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.191 -22.772 -10.570 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.908 -21.711 -13.017 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.119 -21.408 -10.777 1.00 22.23 C ATOM 293 CZ PHE A 21 14.479 -20.878 -12.001 1.00 73.54 C ATOM 0 H PHE A 21 12.457 -24.238 -12.563 1.00 10.12 H new ATOM 0 HA PHE A 21 13.862 -26.833 -12.317 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.862 -25.299 -10.299 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.608 -25.482 -11.874 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.320 -23.719 -13.600 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.909 -23.183 -9.612 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.186 -21.297 -13.975 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.782 -20.757 -9.984 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.425 -19.812 -12.164 1.00 73.54 H new ATOM 303 N VAL A 22 12.896 -27.459 -10.064 1.00 32.43 N ATOM 304 CA VAL A 22 12.108 -27.955 -8.945 1.00 52.22 C ATOM 305 C VAL A 22 12.791 -27.575 -7.641 1.00 31.51 C ATOM 306 O VAL A 22 13.996 -27.816 -7.467 1.00 75.34 O ATOM 307 CB VAL A 22 11.906 -29.495 -9.005 1.00 44.01 C ATOM 308 CG1 VAL A 22 11.103 -29.984 -7.802 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.229 -29.899 -10.314 1.00 1.01 C ATOM 0 H VAL A 22 13.670 -28.066 -10.335 1.00 32.43 H new ATOM 0 HA VAL A 22 11.121 -27.496 -9.003 1.00 52.22 H new ATOM 0 HB VAL A 22 12.887 -29.970 -8.970 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.974 -31.064 -7.865 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.635 -29.735 -6.884 1.00 24.52 H new ATOM 0 HG13 VAL A 22 10.125 -29.502 -7.797 1.00 24.52 H new ATOM 0 HG21 VAL A 22 11.097 -30.981 -10.336 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.256 -29.413 -10.386 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.851 -29.592 -11.155 1.00 1.01 H new ATOM 319 N LEU A 23 12.023 -26.972 -6.738 1.00 13.42 N ATOM 320 CA LEU A 23 12.543 -26.472 -5.470 1.00 60.42 C ATOM 321 C LEU A 23 11.964 -27.276 -4.306 1.00 65.53 C ATOM 322 O LEU A 23 11.029 -28.063 -4.488 1.00 63.14 O ATOM 323 CB LEU A 23 12.165 -24.995 -5.294 1.00 73.02 C ATOM 324 CG LEU A 23 12.497 -24.068 -6.476 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.984 -22.653 -6.213 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.991 -24.050 -6.758 1.00 32.23 C ATOM 0 H LEU A 23 11.023 -26.816 -6.865 1.00 13.42 H new ATOM 0 HA LEU A 23 13.628 -26.576 -5.478 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.094 -24.935 -5.101 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.671 -24.614 -4.406 1.00 73.02 H new ATOM 0 HG LEU A 23 11.993 -24.460 -7.359 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.229 -22.014 -7.061 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.903 -22.677 -6.078 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.454 -22.257 -5.313 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.195 -23.386 -7.598 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.523 -23.693 -5.876 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.327 -25.058 -7.002 1.00 32.23 H new ATOM 338 N ILE A 24 12.509 -27.063 -3.110 1.00 4.03 N ATOM 339 CA ILE A 24 11.975 -27.683 -1.899 1.00 14.44 C ATOM 340 C ILE A 24 12.171 -26.768 -0.691 1.00 20.22 C ATOM 341 O ILE A 24 13.135 -25.992 -0.636 1.00 63.42 O ATOM 342 CB ILE A 24 12.644 -29.052 -1.595 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.872 -29.807 -0.498 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.100 -28.860 -1.175 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.526 -31.107 -0.071 1.00 72.04 C ATOM 0 H ILE A 24 13.321 -26.465 -2.953 1.00 4.03 H new ATOM 0 HA ILE A 24 10.913 -27.846 -2.080 1.00 14.44 H new ATOM 0 HB ILE A 24 12.620 -29.647 -2.508 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.771 -29.159 0.373 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.865 -30.019 -0.856 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.550 -29.831 -0.967 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.649 -28.371 -1.979 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.142 -28.241 -0.279 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.923 -31.580 0.704 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.603 -31.775 -0.929 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.523 -30.902 0.319 1.00 72.04 H new ATOM 357 N ASN A 25 11.237 -26.849 0.253 1.00 75.55 N ATOM 358 CA ASN A 25 11.385 -26.215 1.561 1.00 14.42 C ATOM 359 C ASN A 25 11.329 -27.301 2.635 1.00 33.01 C ATOM 360 O ASN A 25 10.709 -28.353 2.419 1.00 70.04 O ATOM 361 CB ASN A 25 10.296 -25.159 1.798 1.00 41.24 C ATOM 362 CG ASN A 25 10.482 -24.399 3.102 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.602 -24.232 3.588 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.388 -23.931 3.677 1.00 44.54 N ATOM 0 H ASN A 25 10.359 -27.354 0.134 1.00 75.55 H new ATOM 0 HA ASN A 25 12.344 -25.698 1.604 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.296 -24.452 0.968 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.320 -25.645 1.803 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.454 -23.412 4.553 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.477 -24.089 3.245 1.00 44.54 H new ATOM 371 N ASP A 26 11.933 -27.020 3.791 1.00 0.51 N ATOM 372 CA ASP A 26 12.252 -28.043 4.798 1.00 41.45 C ATOM 373 C ASP A 26 11.060 -28.935 5.153 1.00 23.42 C ATOM 374 O ASP A 26 11.238 -30.119 5.452 1.00 60.33 O ATOM 375 CB ASP A 26 12.833 -27.409 6.070 1.00 15.32 C ATOM 376 CG ASP A 26 13.288 -28.458 7.078 1.00 11.14 C ATOM 377 OD1 ASP A 26 14.258 -29.192 6.786 1.00 61.30 O ATOM 378 OD2 ASP A 26 12.672 -28.570 8.156 1.00 61.45 O ATOM 0 H ASP A 26 12.216 -26.077 4.059 1.00 0.51 H new ATOM 0 HA ASP A 26 13.005 -28.684 4.340 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.677 -26.772 5.804 1.00 15.32 H new ATOM 0 HB3 ASP A 26 12.082 -26.767 6.530 1.00 15.32 H new ATOM 383 N GLU A 27 9.848 -28.396 5.089 1.00 22.54 N ATOM 384 CA GLU A 27 8.637 -29.191 5.343 1.00 61.02 C ATOM 385 C GLU A 27 8.326 -30.116 4.162 1.00 61.13 C ATOM 386 O GLU A 27 7.167 -30.469 3.936 1.00 71.33 O ATOM 387 CB GLU A 27 7.427 -28.281 5.603 1.00 25.02 C ATOM 388 CG GLU A 27 7.618 -27.263 6.723 1.00 4.32 C ATOM 389 CD GLU A 27 8.358 -26.017 6.266 1.00 34.53 C ATOM 390 OE1 GLU A 27 7.704 -25.107 5.721 1.00 24.01 O ATOM 391 OE2 GLU A 27 9.591 -25.940 6.449 1.00 73.21 O ATOM 0 H GLU A 27 9.671 -27.417 4.865 1.00 22.54 H new ATOM 0 HA GLU A 27 8.828 -29.796 6.229 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.188 -27.747 4.683 1.00 25.02 H new ATOM 0 HB3 GLU A 27 6.566 -28.905 5.842 1.00 25.02 H new ATOM 0 HG2 GLU A 27 6.643 -26.977 7.118 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.169 -27.728 7.540 1.00 4.32 H new ATOM 398 N GLU A 28 9.368 -30.537 3.447 1.00 74.33 N ATOM 399 CA GLU A 28 9.220 -31.293 2.218 1.00 5.20 C ATOM 400 C GLU A 28 8.250 -30.612 1.268 1.00 42.14 C ATOM 401 O GLU A 28 7.565 -31.271 0.485 1.00 30.30 O ATOM 402 CB GLU A 28 8.780 -32.722 2.536 1.00 11.13 C ATOM 403 CG GLU A 28 9.859 -33.517 3.249 1.00 44.12 C ATOM 404 CD GLU A 28 11.106 -33.708 2.390 1.00 45.01 C ATOM 405 OE1 GLU A 28 10.971 -34.099 1.205 1.00 15.51 O ATOM 406 OE2 GLU A 28 12.223 -33.450 2.887 1.00 33.23 O ATOM 0 H GLU A 28 10.338 -30.360 3.709 1.00 74.33 H new ATOM 0 HA GLU A 28 10.186 -31.334 1.714 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.884 -32.693 3.156 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.510 -33.230 1.610 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.132 -33.006 4.172 1.00 44.12 H new ATOM 0 HG3 GLU A 28 9.462 -34.492 3.530 1.00 44.12 H new ATOM 413 N GLN A 29 8.218 -29.284 1.307 1.00 64.21 N ATOM 414 CA GLN A 29 7.370 -28.553 0.383 1.00 51.25 C ATOM 415 C GLN A 29 8.001 -28.645 -0.992 1.00 33.51 C ATOM 416 O GLN A 29 9.104 -28.155 -1.208 1.00 74.21 O ATOM 417 CB GLN A 29 7.209 -27.089 0.810 1.00 71.23 C ATOM 418 CG GLN A 29 6.560 -26.917 2.179 1.00 15.21 C ATOM 419 CD GLN A 29 6.298 -25.462 2.535 1.00 15.23 C ATOM 420 OE1 GLN A 29 7.017 -24.562 2.103 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.264 -25.221 3.327 1.00 41.25 N ATOM 0 H GLN A 29 8.756 -28.707 1.953 1.00 64.21 H new ATOM 0 HA GLN A 29 6.371 -28.989 0.374 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.190 -26.613 0.820 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.609 -26.567 0.065 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.618 -27.465 2.200 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.204 -27.361 2.938 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.690 -25.993 3.666 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.042 -24.263 3.598 1.00 41.25 H new ATOM 430 N HIS A 30 7.307 -29.291 -1.914 1.00 71.42 N ATOM 431 CA HIS A 30 7.837 -29.526 -3.247 1.00 42.33 C ATOM 432 C HIS A 30 7.095 -28.640 -4.236 1.00 72.03 C ATOM 433 O HIS A 30 5.865 -28.588 -4.216 1.00 21.01 O ATOM 434 CB HIS A 30 7.684 -31.011 -3.619 1.00 50.11 C ATOM 435 CG HIS A 30 8.242 -31.958 -2.584 1.00 63.33 C ATOM 436 ND1 HIS A 30 7.479 -32.912 -1.938 1.00 62.20 N ATOM 437 CD2 HIS A 30 9.498 -32.097 -2.093 1.00 60.32 C ATOM 438 CE1 HIS A 30 8.242 -33.590 -1.097 1.00 74.33 C ATOM 439 NE2 HIS A 30 9.472 -33.117 -1.168 1.00 40.22 N ATOM 0 H HIS A 30 6.370 -29.664 -1.763 1.00 71.42 H new ATOM 0 HA HIS A 30 8.898 -29.279 -3.275 1.00 42.33 H new ATOM 0 HB2 HIS A 30 6.627 -31.232 -3.768 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.184 -31.191 -4.570 1.00 50.11 H new ATOM 0 HD2 HIS A 30 10.362 -31.514 -2.376 1.00 60.32 H new ATOM 0 HE1 HIS A 30 7.913 -34.397 -0.458 1.00 74.33 H new ATOM 0 HE2 HIS A 30 10.270 -33.451 -0.628 1.00 40.22 H new ATOM 448 N SER A 31 7.834 -27.946 -5.093 1.00 35.33 N ATOM 449 CA SER A 31 7.237 -26.972 -5.994 1.00 44.32 C ATOM 450 C SER A 31 8.095 -26.793 -7.242 1.00 41.34 C ATOM 451 O SER A 31 9.173 -27.386 -7.367 1.00 42.53 O ATOM 452 CB SER A 31 7.054 -25.629 -5.270 1.00 53.22 C ATOM 453 OG SER A 31 6.376 -24.686 -6.084 1.00 51.33 O ATOM 0 H SER A 31 8.846 -28.040 -5.182 1.00 35.33 H new ATOM 0 HA SER A 31 6.260 -27.340 -6.305 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.493 -25.785 -4.348 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.029 -25.232 -4.987 1.00 53.22 H new ATOM 0 HG SER A 31 6.274 -23.844 -5.594 1.00 51.33 H new ATOM 459 N LEU A 32 7.613 -25.954 -8.145 1.00 3.13 N ATOM 460 CA LEU A 32 8.235 -25.749 -9.441 1.00 2.12 C ATOM 461 C LEU A 32 8.328 -24.254 -9.730 1.00 23.13 C ATOM 462 O LEU A 32 7.371 -23.515 -9.492 1.00 0.03 O ATOM 463 CB LEU A 32 7.404 -26.461 -10.514 1.00 20.23 C ATOM 464 CG LEU A 32 7.983 -26.435 -11.935 1.00 74.50 C ATOM 465 CD1 LEU A 32 9.378 -27.052 -11.951 1.00 31.30 C ATOM 466 CD2 LEU A 32 7.054 -27.163 -12.906 1.00 54.31 C ATOM 0 H LEU A 32 6.774 -25.393 -7.997 1.00 3.13 H new ATOM 0 HA LEU A 32 9.243 -26.164 -9.444 1.00 2.12 H new ATOM 0 HB2 LEU A 32 7.273 -27.501 -10.214 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.412 -26.009 -10.538 1.00 20.23 H new ATOM 0 HG LEU A 32 8.065 -25.397 -12.259 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.776 -27.026 -12.966 1.00 31.30 H new ATOM 0 HD12 LEU A 32 10.034 -26.486 -11.290 1.00 31.30 H new ATOM 0 HD13 LEU A 32 9.323 -28.085 -11.609 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.481 -27.134 -13.909 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.938 -28.200 -12.590 1.00 54.31 H new ATOM 0 HD23 LEU A 32 6.080 -26.675 -12.912 1.00 54.31 H new ATOM 478 N TRP A 33 9.472 -23.812 -10.239 1.00 3.12 N ATOM 479 CA TRP A 33 9.722 -22.390 -10.441 1.00 32.24 C ATOM 480 C TRP A 33 10.276 -22.139 -11.848 1.00 54.31 C ATOM 481 O TRP A 33 11.203 -22.826 -12.284 1.00 25.10 O ATOM 482 CB TRP A 33 10.709 -21.895 -9.373 1.00 63.34 C ATOM 483 CG TRP A 33 10.551 -20.446 -9.025 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.351 -19.411 -9.407 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.519 -19.879 -8.210 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.881 -18.235 -8.877 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.759 -18.497 -8.138 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.415 -20.407 -7.532 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.936 -17.633 -7.418 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.599 -19.550 -6.819 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.865 -18.176 -6.766 1.00 1.12 C ATOM 0 H TRP A 33 10.242 -24.419 -10.520 1.00 3.12 H new ATOM 0 HA TRP A 33 8.786 -21.840 -10.346 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.581 -22.492 -8.470 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.726 -22.065 -9.726 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.226 -19.502 -10.034 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.300 -17.315 -9.012 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.204 -21.466 -7.565 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.137 -16.573 -7.377 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.742 -19.946 -6.294 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.210 -17.532 -6.198 1.00 1.12 H new ATOM 502 N PRO A 34 9.711 -21.160 -12.583 1.00 25.13 N ATOM 503 CA PRO A 34 10.123 -20.868 -13.961 1.00 42.25 C ATOM 504 C PRO A 34 11.427 -20.071 -14.042 1.00 14.23 C ATOM 505 O PRO A 34 11.783 -19.342 -13.115 1.00 50.31 O ATOM 506 CB PRO A 34 8.950 -20.041 -14.496 1.00 31.40 C ATOM 507 CG PRO A 34 8.437 -19.318 -13.298 1.00 22.21 C ATOM 508 CD PRO A 34 8.623 -20.263 -12.133 1.00 51.42 C ATOM 0 HA PRO A 34 10.328 -21.777 -14.527 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.273 -19.347 -15.272 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.182 -20.677 -14.937 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.984 -18.389 -13.139 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.387 -19.052 -13.422 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.895 -19.729 -11.223 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.710 -20.817 -11.917 1.00 51.42 H new ATOM 516 N THR A 35 12.113 -20.195 -15.178 1.00 20.31 N ATOM 517 CA THR A 35 13.369 -19.486 -15.429 1.00 14.53 C ATOM 518 C THR A 35 13.153 -17.969 -15.476 1.00 24.53 C ATOM 519 O THR A 35 14.107 -17.189 -15.432 1.00 70.21 O ATOM 520 CB THR A 35 13.994 -19.959 -16.765 1.00 2.34 C ATOM 521 OG1 THR A 35 12.988 -19.963 -17.789 1.00 13.41 O ATOM 522 CG2 THR A 35 14.595 -21.357 -16.642 1.00 20.12 C ATOM 0 H THR A 35 11.814 -20.790 -15.951 1.00 20.31 H new ATOM 0 HA THR A 35 14.047 -19.714 -14.607 1.00 14.53 H new ATOM 0 HB THR A 35 14.796 -19.267 -17.024 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.383 -20.261 -18.635 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.024 -21.654 -17.599 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.375 -21.352 -15.881 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.816 -22.064 -16.358 1.00 20.12 H new ATOM 530 N PHE A 36 11.889 -17.563 -15.578 1.00 54.32 N ATOM 531 CA PHE A 36 11.524 -16.155 -15.670 1.00 23.33 C ATOM 532 C PHE A 36 11.599 -15.462 -14.307 1.00 20.31 C ATOM 533 O PHE A 36 11.662 -14.232 -14.234 1.00 11.01 O ATOM 534 CB PHE A 36 10.105 -16.027 -16.242 1.00 71.31 C ATOM 535 CG PHE A 36 9.920 -16.734 -17.565 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.579 -16.286 -18.699 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.101 -17.850 -17.671 1.00 72.31 C ATOM 538 CE1 PHE A 36 10.422 -16.932 -19.914 1.00 35.02 C ATOM 539 CE2 PHE A 36 8.941 -18.500 -18.882 1.00 4.13 C ATOM 540 CZ PHE A 36 9.602 -18.040 -20.005 1.00 61.34 C ATOM 0 H PHE A 36 11.093 -18.200 -15.599 1.00 54.32 H new ATOM 0 HA PHE A 36 12.237 -15.664 -16.333 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.394 -16.431 -15.521 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.867 -14.971 -16.368 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.223 -15.422 -18.634 1.00 21.12 H new ATOM 0 HD2 PHE A 36 8.582 -18.215 -16.797 1.00 72.31 H new ATOM 0 HE1 PHE A 36 10.940 -16.570 -20.790 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.300 -19.366 -18.950 1.00 4.13 H new ATOM 0 HZ PHE A 36 9.478 -18.545 -20.951 1.00 61.34 H new ATOM 550 N ALA A 37 11.606 -16.249 -13.233 1.00 31.31 N ATOM 551 CA ALA A 37 11.567 -15.702 -11.876 1.00 2.32 C ATOM 552 C ALA A 37 12.815 -16.095 -11.085 1.00 65.11 C ATOM 553 O ALA A 37 13.665 -16.840 -11.580 1.00 71.31 O ATOM 554 CB ALA A 37 10.300 -16.168 -11.162 1.00 32.12 C ATOM 0 H ALA A 37 11.638 -17.268 -13.275 1.00 31.31 H new ATOM 0 HA ALA A 37 11.552 -14.614 -11.943 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.279 -15.757 -10.153 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.425 -15.824 -11.713 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.291 -17.257 -11.110 1.00 32.12 H new ATOM 560 N ASP A 38 12.928 -15.565 -9.866 1.00 62.40 N ATOM 561 CA ASP A 38 14.060 -15.853 -8.978 1.00 71.51 C ATOM 562 C ASP A 38 13.630 -16.760 -7.835 1.00 32.04 C ATOM 563 O ASP A 38 12.468 -16.740 -7.423 1.00 55.21 O ATOM 564 CB ASP A 38 14.647 -14.554 -8.412 1.00 73.44 C ATOM 565 CG ASP A 38 15.830 -14.798 -7.484 1.00 11.53 C ATOM 566 OD1 ASP A 38 16.812 -15.435 -7.919 1.00 12.15 O ATOM 567 OD2 ASP A 38 15.794 -14.335 -6.325 1.00 71.03 O ATOM 0 H ASP A 38 12.241 -14.926 -9.466 1.00 62.40 H new ATOM 0 HA ASP A 38 14.825 -16.362 -9.565 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.963 -13.914 -9.236 1.00 73.44 H new ATOM 0 HB3 ASP A 38 13.870 -14.015 -7.869 1.00 73.44 H new ATOM 572 N VAL A 39 14.578 -17.530 -7.317 1.00 54.22 N ATOM 573 CA VAL A 39 14.304 -18.501 -6.261 1.00 43.22 C ATOM 574 C VAL A 39 13.910 -17.793 -4.958 1.00 15.13 C ATOM 575 O VAL A 39 14.662 -16.957 -4.449 1.00 15.20 O ATOM 576 CB VAL A 39 15.537 -19.408 -6.008 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.236 -20.456 -4.938 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.995 -20.078 -7.305 1.00 12.12 C ATOM 0 H VAL A 39 15.554 -17.501 -7.613 1.00 54.22 H new ATOM 0 HA VAL A 39 13.472 -19.122 -6.593 1.00 43.22 H new ATOM 0 HB VAL A 39 16.348 -18.777 -5.645 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.117 -21.078 -4.780 1.00 4.21 H new ATOM 0 HG12 VAL A 39 14.972 -19.958 -4.005 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.404 -21.081 -5.264 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.861 -20.709 -7.103 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.186 -20.689 -7.704 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.265 -19.314 -8.034 1.00 12.12 H new ATOM 588 N PRO A 40 12.719 -18.108 -4.410 1.00 15.15 N ATOM 589 CA PRO A 40 12.236 -17.500 -3.168 1.00 14.42 C ATOM 590 C PRO A 40 13.068 -17.934 -1.959 1.00 75.04 C ATOM 591 O PRO A 40 13.360 -19.125 -1.782 1.00 54.23 O ATOM 592 CB PRO A 40 10.788 -18.004 -3.052 1.00 2.52 C ATOM 593 CG PRO A 40 10.755 -19.264 -3.850 1.00 3.34 C ATOM 594 CD PRO A 40 11.748 -19.074 -4.966 1.00 13.40 C ATOM 0 HA PRO A 40 12.308 -16.413 -3.187 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.516 -18.187 -2.013 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.082 -17.271 -3.442 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.020 -20.123 -3.234 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.756 -19.450 -4.244 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.229 -20.013 -5.238 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.270 -18.688 -5.866 1.00 13.40 H new ATOM 602 N ALA A 41 13.444 -16.958 -1.134 1.00 33.41 N ATOM 603 CA ALA A 41 14.263 -17.209 0.046 1.00 52.11 C ATOM 604 C ALA A 41 13.659 -18.314 0.908 1.00 43.14 C ATOM 605 O ALA A 41 12.473 -18.269 1.255 1.00 23.12 O ATOM 606 CB ALA A 41 14.426 -15.928 0.856 1.00 52.40 C ATOM 0 H ALA A 41 13.191 -15.979 -1.265 1.00 33.41 H new ATOM 0 HA ALA A 41 15.246 -17.542 -0.286 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.039 -16.129 1.734 1.00 52.40 H new ATOM 0 HB2 ALA A 41 14.909 -15.168 0.242 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.446 -15.570 1.172 1.00 52.40 H new ATOM 612 N GLY A 42 14.478 -19.306 1.244 1.00 10.21 N ATOM 613 CA GLY A 42 14.021 -20.432 2.037 1.00 25.41 C ATOM 614 C GLY A 42 13.904 -21.695 1.210 1.00 61.12 C ATOM 615 O GLY A 42 14.062 -22.802 1.729 1.00 34.40 O ATOM 0 H GLY A 42 15.462 -19.349 0.977 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.714 -20.601 2.861 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.053 -20.196 2.478 1.00 25.41 H new ATOM 619 N TRP A 43 13.648 -21.531 -0.086 1.00 42.44 N ATOM 620 CA TRP A 43 13.515 -22.665 -0.996 1.00 35.33 C ATOM 621 C TRP A 43 14.841 -22.945 -1.689 1.00 5.14 C ATOM 622 O TRP A 43 15.503 -22.018 -2.163 1.00 44.43 O ATOM 623 CB TRP A 43 12.435 -22.382 -2.047 1.00 0.31 C ATOM 624 CG TRP A 43 11.067 -22.188 -1.469 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.625 -21.118 -0.744 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.955 -23.085 -1.575 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.313 -21.299 -0.388 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.877 -22.497 -0.887 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.768 -24.329 -2.183 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.632 -23.110 -0.791 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.530 -24.935 -2.088 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.475 -24.326 -1.398 1.00 1.41 C ATOM 0 H TRP A 43 13.528 -20.621 -0.530 1.00 42.44 H new ATOM 0 HA TRP A 43 13.225 -23.540 -0.414 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.712 -21.490 -2.608 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.406 -23.209 -2.757 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.222 -20.255 -0.488 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.753 -20.646 0.160 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.576 -24.808 -2.717 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.818 -22.643 -0.256 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.373 -25.896 -2.555 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.519 -24.826 -1.344 1.00 1.41 H new ATOM 643 N ARG A 44 15.233 -24.212 -1.741 1.00 11.32 N ATOM 644 CA ARG A 44 16.462 -24.604 -2.430 1.00 5.43 C ATOM 645 C ARG A 44 16.130 -25.369 -3.702 1.00 3.31 C ATOM 646 O ARG A 44 15.105 -26.049 -3.774 1.00 13.14 O ATOM 647 CB ARG A 44 17.360 -25.460 -1.525 1.00 25.21 C ATOM 648 CG ARG A 44 16.783 -26.833 -1.183 1.00 12.21 C ATOM 649 CD ARG A 44 17.840 -27.762 -0.595 1.00 42.25 C ATOM 650 NE ARG A 44 18.899 -28.062 -1.567 1.00 33.10 N ATOM 651 CZ ARG A 44 19.697 -29.130 -1.505 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.585 -29.990 -0.500 1.00 51.22 N ATOM 653 NH2 ARG A 44 20.610 -29.332 -2.450 1.00 70.20 N ATOM 0 H ARG A 44 14.721 -24.986 -1.317 1.00 11.32 H new ATOM 0 HA ARG A 44 17.006 -23.695 -2.687 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.325 -25.596 -2.014 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.546 -24.916 -0.599 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.965 -26.717 -0.472 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.362 -27.284 -2.081 1.00 12.21 H new ATOM 0 HD2 ARG A 44 18.278 -27.301 0.290 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.369 -28.690 -0.271 1.00 42.25 H new ATOM 0 HE ARG A 44 19.034 -27.411 -2.341 1.00 33.10 H new ATOM 0 HH11 ARG A 44 18.887 -29.836 0.228 1.00 51.22 H new ATOM 0 HH12 ARG A 44 20.197 -30.805 -0.456 1.00 51.22 H new ATOM 0 HH21 ARG A 44 20.700 -28.671 -3.222 1.00 70.20 H new ATOM 0 HH22 ARG A 44 21.220 -30.148 -2.403 1.00 70.20 H new ATOM 667 N VAL A 45 17.003 -25.260 -4.692 1.00 33.52 N ATOM 668 CA VAL A 45 16.799 -25.913 -5.977 1.00 3.11 C ATOM 669 C VAL A 45 17.230 -27.379 -5.908 1.00 0.20 C ATOM 670 O VAL A 45 18.412 -27.677 -5.718 1.00 14.01 O ATOM 671 CB VAL A 45 17.607 -25.216 -7.098 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.270 -25.828 -8.455 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.369 -23.706 -7.101 1.00 40.23 C ATOM 0 H VAL A 45 17.867 -24.721 -4.629 1.00 33.52 H new ATOM 0 HA VAL A 45 15.735 -25.846 -6.206 1.00 3.11 H new ATOM 0 HB VAL A 45 18.667 -25.377 -6.901 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.846 -25.327 -9.233 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.517 -26.890 -8.447 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.206 -25.705 -8.655 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.951 -23.247 -7.900 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.310 -23.505 -7.262 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.676 -23.287 -6.143 1.00 40.23 H new ATOM 683 N VAL A 46 16.275 -28.289 -6.052 1.00 33.24 N ATOM 684 CA VAL A 46 16.573 -29.718 -6.034 1.00 13.35 C ATOM 685 C VAL A 46 16.857 -30.209 -7.447 1.00 21.32 C ATOM 686 O VAL A 46 17.656 -31.124 -7.656 1.00 22.43 O ATOM 687 CB VAL A 46 15.411 -30.542 -5.425 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.862 -29.850 -4.193 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.301 -30.796 -6.439 1.00 11.10 C ATOM 0 H VAL A 46 15.289 -28.065 -6.182 1.00 33.24 H new ATOM 0 HA VAL A 46 17.453 -29.861 -5.407 1.00 13.35 H new ATOM 0 HB VAL A 46 15.813 -31.513 -5.135 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.046 -30.441 -3.777 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.653 -29.749 -3.450 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.492 -28.862 -4.465 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.506 -31.377 -5.971 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.899 -29.844 -6.785 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.703 -31.349 -7.288 1.00 11.10 H new ATOM 699 N PHE A 47 16.195 -29.586 -8.415 1.00 63.21 N ATOM 700 CA PHE A 47 16.358 -29.954 -9.816 1.00 72.55 C ATOM 701 C PHE A 47 16.507 -28.686 -10.645 1.00 11.21 C ATOM 702 O PHE A 47 15.663 -27.796 -10.561 1.00 10.30 O ATOM 703 CB PHE A 47 15.141 -30.773 -10.295 1.00 21.25 C ATOM 704 CG PHE A 47 15.422 -31.696 -11.463 1.00 31.24 C ATOM 705 CD1 PHE A 47 16.038 -31.229 -12.618 1.00 33.42 C ATOM 706 CD2 PHE A 47 15.071 -33.037 -11.394 1.00 35.11 C ATOM 707 CE1 PHE A 47 16.297 -32.081 -13.676 1.00 40.53 C ATOM 708 CE2 PHE A 47 15.330 -33.892 -12.448 1.00 61.52 C ATOM 709 CZ PHE A 47 15.942 -33.413 -13.591 1.00 51.14 C ATOM 0 H PHE A 47 15.539 -28.822 -8.254 1.00 63.21 H new ATOM 0 HA PHE A 47 17.249 -30.570 -9.934 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.769 -31.367 -9.461 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.344 -30.084 -10.577 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.318 -30.188 -12.690 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.589 -33.417 -10.505 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.776 -31.705 -14.568 1.00 40.53 H new ATOM 0 HE2 PHE A 47 15.054 -34.934 -12.379 1.00 61.52 H new ATOM 0 HZ PHE A 47 16.142 -34.080 -14.417 1.00 51.14 H new ATOM 719 N GLY A 48 17.584 -28.601 -11.421 1.00 65.51 N ATOM 720 CA GLY A 48 17.818 -27.440 -12.266 1.00 3.32 C ATOM 721 C GLY A 48 16.776 -27.304 -13.359 1.00 73.14 C ATOM 722 O GLY A 48 15.901 -28.163 -13.496 1.00 32.53 O ATOM 0 H GLY A 48 18.304 -29.321 -11.480 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.816 -26.540 -11.651 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.807 -27.516 -12.718 1.00 3.32 H new ATOM 726 N GLU A 49 16.865 -26.222 -14.135 1.00 43.12 N ATOM 727 CA GLU A 49 15.917 -25.971 -15.218 1.00 43.14 C ATOM 728 C GLU A 49 15.857 -27.153 -16.192 1.00 60.45 C ATOM 729 O GLU A 49 16.815 -27.439 -16.918 1.00 2.22 O ATOM 730 CB GLU A 49 16.266 -24.666 -15.952 1.00 51.44 C ATOM 731 CG GLU A 49 17.727 -24.554 -16.372 1.00 44.04 C ATOM 732 CD GLU A 49 18.037 -23.249 -17.084 1.00 14.21 C ATOM 733 OE1 GLU A 49 17.887 -23.192 -18.325 1.00 63.23 O ATOM 734 OE2 GLU A 49 18.437 -22.274 -16.409 1.00 54.24 O ATOM 0 H GLU A 49 17.585 -25.506 -14.032 1.00 43.12 H new ATOM 0 HA GLU A 49 14.926 -25.860 -14.778 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.638 -24.582 -16.839 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.020 -23.823 -15.307 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.361 -24.641 -15.490 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.977 -25.388 -17.028 1.00 44.04 H new ATOM 741 N ALA A 50 14.722 -27.839 -16.180 1.00 15.04 N ATOM 742 CA ALA A 50 14.483 -28.998 -17.032 1.00 15.21 C ATOM 743 C ALA A 50 13.133 -28.859 -17.723 1.00 3.12 C ATOM 744 O ALA A 50 12.334 -27.988 -17.364 1.00 24.11 O ATOM 745 CB ALA A 50 14.530 -30.288 -16.214 1.00 15.15 C ATOM 0 H ALA A 50 13.935 -27.606 -15.575 1.00 15.04 H new ATOM 0 HA ALA A 50 15.268 -29.046 -17.787 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.349 -31.141 -16.869 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.511 -30.389 -15.749 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.763 -30.256 -15.440 1.00 15.15 H new ATOM 751 N SER A 51 12.898 -29.694 -18.730 1.00 24.24 N ATOM 752 CA SER A 51 11.617 -29.717 -19.421 1.00 52.43 C ATOM 753 C SER A 51 10.480 -29.897 -18.409 1.00 62.51 C ATOM 754 O SER A 51 10.548 -30.769 -17.534 1.00 55.12 O ATOM 755 CB SER A 51 11.604 -30.847 -20.452 1.00 22.31 C ATOM 756 OG SER A 51 12.665 -30.698 -21.381 1.00 22.35 O ATOM 0 H SER A 51 13.580 -30.364 -19.085 1.00 24.24 H new ATOM 0 HA SER A 51 11.471 -28.770 -19.940 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.692 -31.808 -19.945 1.00 22.31 H new ATOM 0 HB3 SER A 51 10.651 -30.851 -20.981 1.00 22.31 H new ATOM 0 HG SER A 51 12.638 -31.432 -22.029 1.00 22.35 H new ATOM 762 N ARG A 52 9.443 -29.071 -18.548 1.00 22.34 N ATOM 763 CA ARG A 52 8.342 -29.002 -17.584 1.00 33.32 C ATOM 764 C ARG A 52 7.825 -30.400 -17.224 1.00 54.14 C ATOM 765 O ARG A 52 7.513 -30.671 -16.064 1.00 52.31 O ATOM 766 CB ARG A 52 7.216 -28.123 -18.165 1.00 3.52 C ATOM 767 CG ARG A 52 6.172 -27.645 -17.147 1.00 42.23 C ATOM 768 CD ARG A 52 5.077 -28.668 -16.895 1.00 23.53 C ATOM 769 NE ARG A 52 4.062 -28.160 -15.968 1.00 22.00 N ATOM 770 CZ ARG A 52 2.968 -27.495 -16.345 1.00 21.21 C ATOM 771 NH1 ARG A 52 2.760 -27.212 -17.625 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.089 -27.100 -15.436 1.00 1.50 N ATOM 0 H ARG A 52 9.342 -28.429 -19.334 1.00 22.34 H new ATOM 0 HA ARG A 52 8.707 -28.553 -16.660 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.665 -27.250 -18.638 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.706 -28.684 -18.949 1.00 3.52 H new ATOM 0 HG2 ARG A 52 6.670 -27.414 -16.205 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.721 -26.719 -17.504 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.605 -28.936 -17.840 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.517 -29.579 -16.489 1.00 23.53 H new ATOM 0 HE ARG A 52 4.200 -28.325 -14.971 1.00 22.00 H new ATOM 0 HH11 ARG A 52 3.439 -27.503 -18.329 1.00 61.40 H new ATOM 0 HH12 ARG A 52 1.921 -26.703 -17.905 1.00 61.40 H new ATOM 0 HH21 ARG A 52 2.249 -27.304 -14.450 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.252 -26.592 -15.723 1.00 1.50 H new ATOM 786 N ALA A 53 7.760 -31.288 -18.212 1.00 30.50 N ATOM 787 CA ALA A 53 7.289 -32.654 -17.989 1.00 22.15 C ATOM 788 C ALA A 53 8.186 -33.398 -16.999 1.00 62.54 C ATOM 789 O ALA A 53 7.695 -34.015 -16.054 1.00 54.12 O ATOM 790 CB ALA A 53 7.204 -33.409 -19.313 1.00 32.44 C ATOM 0 H ALA A 53 8.027 -31.087 -19.176 1.00 30.50 H new ATOM 0 HA ALA A 53 6.291 -32.599 -17.553 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.852 -34.424 -19.131 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.509 -32.898 -19.979 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.190 -33.445 -19.776 1.00 32.44 H new ATOM 796 N SER A 54 9.502 -33.319 -17.204 1.00 73.43 N ATOM 797 CA SER A 54 10.457 -33.991 -16.324 1.00 14.52 C ATOM 798 C SER A 54 10.303 -33.457 -14.904 1.00 44.42 C ATOM 799 O SER A 54 10.363 -34.205 -13.923 1.00 24.13 O ATOM 800 CB SER A 54 11.896 -33.762 -16.810 1.00 35.32 C ATOM 801 OG SER A 54 12.819 -34.573 -16.098 1.00 32.13 O ATOM 0 H SER A 54 9.929 -32.798 -17.970 1.00 73.43 H new ATOM 0 HA SER A 54 10.253 -35.062 -16.338 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.961 -33.983 -17.875 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.161 -32.712 -16.686 1.00 35.32 H new ATOM 0 HG SER A 54 13.726 -34.406 -16.431 1.00 32.13 H new ATOM 807 N CYS A 55 10.099 -32.149 -14.819 1.00 64.42 N ATOM 808 CA CYS A 55 9.932 -31.465 -13.548 1.00 0.12 C ATOM 809 C CYS A 55 8.689 -31.972 -12.819 1.00 61.34 C ATOM 810 O CYS A 55 8.742 -32.288 -11.628 1.00 2.11 O ATOM 811 CB CYS A 55 9.834 -29.958 -13.795 1.00 24.25 C ATOM 812 SG CYS A 55 11.217 -29.289 -14.743 1.00 34.22 S ATOM 0 H CYS A 55 10.045 -31.534 -15.631 1.00 64.42 H new ATOM 0 HA CYS A 55 10.795 -31.671 -12.915 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.905 -29.745 -14.324 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.780 -29.444 -12.835 1.00 24.25 H new ATOM 0 HG CYS A 55 11.605 -28.168 -14.212 1.00 34.22 H new ATOM 818 N VAL A 56 7.576 -32.065 -13.547 1.00 30.54 N ATOM 819 CA VAL A 56 6.322 -32.525 -12.970 1.00 40.14 C ATOM 820 C VAL A 56 6.444 -33.976 -12.525 1.00 14.44 C ATOM 821 O VAL A 56 5.983 -34.339 -11.445 1.00 25.45 O ATOM 822 CB VAL A 56 5.142 -32.381 -13.960 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.863 -32.983 -13.376 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.928 -30.911 -14.319 1.00 22.04 C ATOM 0 H VAL A 56 7.522 -31.827 -14.537 1.00 30.54 H new ATOM 0 HA VAL A 56 6.114 -31.894 -12.106 1.00 40.14 H new ATOM 0 HB VAL A 56 5.389 -32.930 -14.869 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.048 -32.869 -14.091 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.020 -34.042 -13.170 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.608 -32.467 -12.450 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.095 -30.824 -15.016 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.705 -30.344 -13.415 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.831 -30.514 -14.782 1.00 22.04 H new ATOM 834 N GLU A 57 7.078 -34.794 -13.360 1.00 20.53 N ATOM 835 CA GLU A 57 7.316 -36.196 -13.030 1.00 63.13 C ATOM 836 C GLU A 57 8.083 -36.319 -11.715 1.00 50.11 C ATOM 837 O GLU A 57 7.701 -37.095 -10.835 1.00 23.30 O ATOM 838 CB GLU A 57 8.085 -36.906 -14.161 1.00 41.24 C ATOM 839 CG GLU A 57 7.210 -37.799 -15.034 1.00 22.23 C ATOM 840 CD GLU A 57 6.090 -37.046 -15.740 1.00 72.21 C ATOM 841 OE1 GLU A 57 6.323 -36.531 -16.856 1.00 62.23 O ATOM 842 OE2 GLU A 57 4.970 -36.972 -15.189 1.00 2.33 O ATOM 0 H GLU A 57 7.437 -34.510 -14.272 1.00 20.53 H new ATOM 0 HA GLU A 57 6.346 -36.681 -12.915 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.563 -36.155 -14.790 1.00 41.24 H new ATOM 0 HB3 GLU A 57 8.881 -37.509 -13.724 1.00 41.24 H new ATOM 0 HG2 GLU A 57 7.835 -38.289 -15.781 1.00 22.23 H new ATOM 0 HG3 GLU A 57 6.776 -38.585 -14.416 1.00 22.23 H new ATOM 849 N TYR A 58 9.159 -35.545 -11.587 1.00 31.40 N ATOM 850 CA TYR A 58 9.987 -35.584 -10.386 1.00 21.01 C ATOM 851 C TYR A 58 9.164 -35.201 -9.153 1.00 34.14 C ATOM 852 O TYR A 58 9.085 -35.967 -8.185 1.00 14.54 O ATOM 853 CB TYR A 58 11.200 -34.650 -10.529 1.00 21.12 C ATOM 854 CG TYR A 58 12.055 -34.577 -9.276 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.088 -35.482 -9.059 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.814 -33.614 -8.303 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.858 -35.423 -7.912 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.575 -33.553 -7.155 1.00 50.22 C ATOM 859 CZ TYR A 58 13.594 -34.458 -6.962 1.00 32.20 C ATOM 860 OH TYR A 58 14.353 -34.394 -5.816 1.00 3.54 O ATOM 0 H TYR A 58 9.476 -34.886 -12.298 1.00 31.40 H new ATOM 0 HA TYR A 58 10.351 -36.603 -10.258 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.816 -34.991 -11.361 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.851 -33.649 -10.781 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.292 -36.243 -9.798 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.016 -32.901 -8.449 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.662 -36.128 -7.761 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.372 -32.798 -6.410 1.00 50.22 H new ATOM 0 HH TYR A 58 14.035 -33.657 -5.254 1.00 3.54 H new ATOM 870 N VAL A 59 8.564 -34.011 -9.191 1.00 73.44 N ATOM 871 CA VAL A 59 7.730 -33.528 -8.089 1.00 43.10 C ATOM 872 C VAL A 59 6.656 -34.551 -7.730 1.00 65.21 C ATOM 873 O VAL A 59 6.543 -34.962 -6.581 1.00 73.20 O ATOM 874 CB VAL A 59 7.038 -32.183 -8.427 1.00 52.21 C ATOM 875 CG1 VAL A 59 6.169 -31.699 -7.262 1.00 2.35 C ATOM 876 CG2 VAL A 59 8.063 -31.122 -8.810 1.00 61.22 C ATOM 0 H VAL A 59 8.640 -33.362 -9.974 1.00 73.44 H new ATOM 0 HA VAL A 59 8.399 -33.375 -7.242 1.00 43.10 H new ATOM 0 HB VAL A 59 6.387 -32.353 -9.285 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.697 -30.754 -7.529 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.400 -32.441 -7.049 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.791 -31.557 -6.378 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.551 -30.188 -9.042 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.749 -30.962 -7.978 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.623 -31.456 -9.684 1.00 61.22 H new