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 Single : A 19 MET CE :methyl 158:sc= -1.89 (180deg=-2.66!) USER MOD Single : A 25 ASN : amide:sc= 0.445 K(o=0.44,f=-3.1!) USER MOD Single : A 29 GLN : amide:sc= -0.99 K(o=-0.99,f=-5!) USER MOD Single : A 30 HIS : no HE2:sc= -0.679 K(o=-0.68,f=-3.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -93:sc= 0.18 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 -149:sc= -0.111 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.890 -24.378 -21.961 1.00 22.32 N ATOM 240 CA GLY A 18 9.779 -23.610 -21.118 1.00 55.12 C ATOM 241 C GLY A 18 10.481 -24.488 -20.102 1.00 21.01 C ATOM 242 O GLY A 18 9.899 -25.455 -19.603 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.520 -23.104 -21.736 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.212 -22.836 -20.601 1.00 55.12 H new ATOM 246 N MET A 19 11.733 -24.169 -19.807 1.00 71.05 N ATOM 247 CA MET A 19 12.505 -24.932 -18.836 1.00 33.54 C ATOM 248 C MET A 19 12.293 -24.342 -17.441 1.00 63.41 C ATOM 249 O MET A 19 12.459 -23.133 -17.238 1.00 61.02 O ATOM 250 CB MET A 19 13.999 -24.908 -19.204 1.00 64.03 C ATOM 251 CG MET A 19 14.285 -25.266 -20.662 1.00 15.00 C ATOM 252 SD MET A 19 14.171 -27.036 -20.993 1.00 45.42 S ATOM 253 CE MET A 19 15.698 -27.620 -20.257 1.00 24.42 C ATOM 0 H MET A 19 12.236 -23.387 -20.226 1.00 71.05 H new ATOM 0 HA MET A 19 12.167 -25.968 -18.843 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.397 -23.914 -19.000 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.533 -25.605 -18.558 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.581 -24.736 -21.304 1.00 15.00 H new ATOM 0 HG3 MET A 19 15.283 -24.917 -20.926 1.00 15.00 H new ATOM 0 HE1 MET A 19 15.608 -28.681 -20.026 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.520 -27.470 -20.957 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.896 -27.065 -19.340 1.00 24.42 H new ATOM 263 N PHE A 20 11.916 -25.190 -16.489 1.00 61.25 N ATOM 264 CA PHE A 20 11.650 -24.764 -15.116 1.00 32.04 C ATOM 265 C PHE A 20 12.389 -25.692 -14.153 1.00 71.52 C ATOM 266 O PHE A 20 12.669 -26.835 -14.497 1.00 70.12 O ATOM 267 CB PHE A 20 10.140 -24.807 -14.810 1.00 3.13 C ATOM 268 CG PHE A 20 9.247 -24.443 -15.975 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.294 -23.180 -16.553 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.361 -25.375 -16.496 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.475 -22.860 -17.621 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.543 -25.057 -17.561 1.00 71.41 C ATOM 273 CZ PHE A 20 7.600 -23.800 -18.124 1.00 15.24 C ATOM 0 H PHE A 20 11.786 -26.190 -16.645 1.00 61.25 H new ATOM 0 HA PHE A 20 11.998 -23.738 -14.994 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.881 -25.810 -14.471 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.931 -24.127 -13.984 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.978 -22.440 -16.164 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.311 -26.363 -16.062 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.521 -21.875 -18.061 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.858 -25.794 -17.954 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.960 -23.552 -18.958 1.00 15.24 H new ATOM 283 N PHE A 21 12.701 -25.208 -12.958 1.00 10.12 N ATOM 284 CA PHE A 21 13.411 -26.022 -11.964 1.00 12.01 C ATOM 285 C PHE A 21 12.483 -26.449 -10.833 1.00 31.14 C ATOM 286 O PHE A 21 11.463 -25.808 -10.577 1.00 62.34 O ATOM 287 CB PHE A 21 14.640 -25.282 -11.396 1.00 11.41 C ATOM 288 CG PHE A 21 14.594 -23.784 -11.523 1.00 11.11 C ATOM 289 CD1 PHE A 21 15.050 -23.172 -12.676 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.115 -22.992 -10.492 1.00 14.31 C ATOM 291 CE1 PHE A 21 15.032 -21.802 -12.805 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.095 -21.616 -10.613 1.00 22.23 C ATOM 293 CZ PHE A 21 14.555 -21.019 -11.771 1.00 73.54 C ATOM 0 H PHE A 21 12.478 -24.262 -12.649 1.00 10.12 H new ATOM 0 HA PHE A 21 13.762 -26.917 -12.478 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.745 -25.539 -10.342 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.532 -25.648 -11.904 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.426 -23.778 -13.487 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.754 -23.455 -9.585 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.390 -21.339 -13.713 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.720 -21.008 -9.803 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.542 -19.943 -11.868 1.00 73.54 H new ATOM 303 N VAL A 22 12.852 -27.531 -10.149 1.00 32.43 N ATOM 304 CA VAL A 22 12.065 -28.056 -9.043 1.00 52.22 C ATOM 305 C VAL A 22 12.763 -27.718 -7.738 1.00 31.51 C ATOM 306 O VAL A 22 13.962 -27.993 -7.586 1.00 75.34 O ATOM 307 CB VAL A 22 11.875 -29.592 -9.145 1.00 44.01 C ATOM 308 CG1 VAL A 22 11.068 -30.126 -7.962 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.212 -29.964 -10.468 1.00 1.01 C ATOM 0 H VAL A 22 13.700 -28.063 -10.347 1.00 32.43 H new ATOM 0 HA VAL A 22 11.077 -27.598 -9.081 1.00 52.22 H new ATOM 0 HB VAL A 22 12.860 -30.058 -9.113 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.950 -31.205 -8.059 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.592 -29.901 -7.033 1.00 24.52 H new ATOM 0 HG13 VAL A 22 10.086 -29.654 -7.949 1.00 24.52 H new ATOM 0 HG21 VAL A 22 11.087 -31.046 -10.521 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.236 -29.482 -10.534 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.838 -29.630 -11.295 1.00 1.01 H new ATOM 319 N LEU A 23 12.017 -27.118 -6.817 1.00 13.42 N ATOM 320 CA LEU A 23 12.564 -26.654 -5.543 1.00 60.42 C ATOM 321 C LEU A 23 12.033 -27.505 -4.389 1.00 65.53 C ATOM 322 O LEU A 23 11.155 -28.354 -4.583 1.00 63.14 O ATOM 323 CB LEU A 23 12.171 -25.188 -5.302 1.00 73.02 C ATOM 324 CG LEU A 23 12.459 -24.214 -6.456 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.955 -22.814 -6.114 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.941 -24.177 -6.791 1.00 32.23 C ATOM 0 H LEU A 23 11.019 -26.939 -6.930 1.00 13.42 H new ATOM 0 HA LEU A 23 13.649 -26.743 -5.588 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.105 -25.151 -5.079 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.695 -24.833 -4.414 1.00 73.02 H new ATOM 0 HG LEU A 23 11.925 -24.573 -7.336 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.168 -22.138 -6.942 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.880 -22.847 -5.939 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.458 -22.456 -5.216 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.111 -23.479 -7.611 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.504 -23.853 -5.916 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.272 -25.172 -7.087 1.00 32.23 H new ATOM 338 N ILE A 24 12.557 -27.262 -3.191 1.00 4.03 N ATOM 339 CA ILE A 24 12.057 -27.902 -1.981 1.00 14.44 C ATOM 340 C ILE A 24 12.206 -26.965 -0.787 1.00 20.22 C ATOM 341 O ILE A 24 13.135 -26.153 -0.737 1.00 63.42 O ATOM 342 CB ILE A 24 12.804 -29.230 -1.663 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.056 -30.021 -0.574 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.243 -28.955 -1.224 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.781 -31.267 -0.104 1.00 72.04 C ATOM 0 H ILE A 24 13.334 -26.621 -3.033 1.00 4.03 H new ATOM 0 HA ILE A 24 11.006 -28.131 -2.160 1.00 14.44 H new ATOM 0 HB ILE A 24 12.833 -29.829 -2.574 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.886 -29.368 0.282 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.076 -30.307 -0.956 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.744 -29.899 -1.007 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.774 -28.437 -2.022 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.238 -28.333 -0.329 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.188 -31.766 0.662 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.927 -31.943 -0.947 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.750 -30.989 0.311 1.00 72.04 H new ATOM 357 N ASN A 25 11.274 -27.063 0.153 1.00 75.55 N ATOM 358 CA ASN A 25 11.433 -26.436 1.459 1.00 14.42 C ATOM 359 C ASN A 25 11.511 -27.530 2.510 1.00 33.01 C ATOM 360 O ASN A 25 10.965 -28.625 2.308 1.00 70.04 O ATOM 361 CB ASN A 25 10.276 -25.482 1.784 1.00 41.24 C ATOM 362 CG ASN A 25 10.514 -24.696 3.070 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.657 -24.435 3.448 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.445 -24.327 3.757 1.00 44.54 N ATOM 0 H ASN A 25 10.398 -27.572 0.035 1.00 75.55 H new ATOM 0 HA ASN A 25 12.346 -25.841 1.450 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.139 -24.786 0.956 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.352 -26.053 1.876 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.553 -23.809 4.629 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.513 -24.560 3.414 1.00 44.54 H new ATOM 371 N ASP A 26 12.142 -27.209 3.639 1.00 0.51 N ATOM 372 CA ASP A 26 12.417 -28.180 4.710 1.00 41.45 C ATOM 373 C ASP A 26 11.144 -28.908 5.146 1.00 23.42 C ATOM 374 O ASP A 26 11.199 -29.958 5.777 1.00 60.33 O ATOM 375 CB ASP A 26 13.062 -27.476 5.911 1.00 15.32 C ATOM 376 CG ASP A 26 13.369 -28.429 7.063 1.00 11.14 C ATOM 377 OD1 ASP A 26 14.402 -29.134 7.005 1.00 61.30 O ATOM 378 OD2 ASP A 26 12.584 -28.463 8.038 1.00 61.45 O ATOM 0 H ASP A 26 12.479 -26.268 3.842 1.00 0.51 H new ATOM 0 HA ASP A 26 13.110 -28.924 4.317 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.985 -26.993 5.590 1.00 15.32 H new ATOM 0 HB3 ASP A 26 12.396 -26.689 6.265 1.00 15.32 H new ATOM 383 N GLU A 27 9.999 -28.352 4.779 1.00 22.54 N ATOM 384 CA GLU A 27 8.707 -28.990 5.012 1.00 61.02 C ATOM 385 C GLU A 27 8.485 -30.144 4.019 1.00 61.13 C ATOM 386 O GLU A 27 7.350 -30.575 3.815 1.00 71.33 O ATOM 387 CB GLU A 27 7.586 -27.952 4.845 1.00 25.02 C ATOM 388 CG GLU A 27 7.791 -26.668 5.642 1.00 4.32 C ATOM 389 CD GLU A 27 6.720 -25.630 5.347 1.00 34.53 C ATOM 390 OE1 GLU A 27 6.718 -25.074 4.227 1.00 73.21 O ATOM 391 OE2 GLU A 27 5.875 -25.366 6.228 1.00 24.01 O ATOM 0 H GLU A 27 9.937 -27.447 4.312 1.00 22.54 H new ATOM 0 HA GLU A 27 8.694 -29.392 6.025 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.497 -27.699 3.789 1.00 25.02 H new ATOM 0 HB3 GLU A 27 6.641 -28.405 5.145 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.786 -26.899 6.707 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.771 -26.252 5.410 1.00 4.32 H new ATOM 398 N GLU A 28 9.575 -30.651 3.425 1.00 74.33 N ATOM 399 CA GLU A 28 9.508 -31.606 2.319 1.00 5.20 C ATOM 400 C GLU A 28 8.619 -31.065 1.205 1.00 42.14 C ATOM 401 O GLU A 28 8.072 -31.822 0.395 1.00 30.30 O ATOM 402 CB GLU A 28 9.003 -32.959 2.824 1.00 11.13 C ATOM 403 CG GLU A 28 9.880 -33.550 3.917 1.00 44.12 C ATOM 404 CD GLU A 28 11.264 -33.934 3.422 1.00 45.01 C ATOM 405 OE1 GLU A 28 12.165 -33.069 3.422 1.00 15.51 O ATOM 406 OE2 GLU A 28 11.455 -35.107 3.031 1.00 33.23 O ATOM 0 H GLU A 28 10.526 -30.408 3.701 1.00 74.33 H new ATOM 0 HA GLU A 28 10.508 -31.748 1.909 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.988 -32.843 3.203 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.953 -33.657 1.988 1.00 11.13 H new ATOM 0 HG2 GLU A 28 9.977 -32.828 4.728 1.00 44.12 H new ATOM 0 HG3 GLU A 28 9.391 -34.431 4.332 1.00 44.12 H new ATOM 413 N GLN A 29 8.521 -29.743 1.138 1.00 64.21 N ATOM 414 CA GLN A 29 7.590 -29.104 0.223 1.00 51.25 C ATOM 415 C GLN A 29 8.119 -29.135 -1.203 1.00 33.51 C ATOM 416 O GLN A 29 9.152 -28.545 -1.508 1.00 74.21 O ATOM 417 CB GLN A 29 7.289 -27.661 0.658 1.00 71.23 C ATOM 418 CG GLN A 29 6.106 -27.533 1.616 1.00 15.21 C ATOM 419 CD GLN A 29 4.767 -27.846 0.957 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.686 -28.635 0.012 1.00 50.34 O ATOM 421 NE2 GLN A 29 3.707 -27.223 1.452 1.00 41.25 N ATOM 0 H GLN A 29 9.072 -29.098 1.704 1.00 64.21 H new ATOM 0 HA GLN A 29 6.657 -29.668 0.252 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.176 -27.244 1.135 1.00 71.23 H new ATOM 0 HB3 GLN A 29 7.091 -27.059 -0.229 1.00 71.23 H new ATOM 0 HG2 GLN A 29 6.255 -28.206 2.460 1.00 15.21 H new ATOM 0 HG3 GLN A 29 6.079 -26.520 2.017 1.00 15.21 H new ATOM 0 HE21 GLN A 29 3.814 -26.577 2.234 1.00 41.25 H new ATOM 0 HE22 GLN A 29 2.784 -27.389 1.051 1.00 41.25 H new ATOM 430 N HIS A 30 7.393 -29.836 -2.059 1.00 71.42 N ATOM 431 CA HIS A 30 7.711 -29.912 -3.480 1.00 42.33 C ATOM 432 C HIS A 30 7.102 -28.721 -4.212 1.00 72.03 C ATOM 433 O HIS A 30 5.962 -28.338 -3.938 1.00 21.01 O ATOM 434 CB HIS A 30 7.209 -31.243 -4.074 1.00 50.11 C ATOM 435 CG HIS A 30 5.743 -31.534 -3.852 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.114 -32.643 -4.382 1.00 62.20 N ATOM 437 CD2 HIS A 30 4.791 -30.881 -3.137 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.849 -32.657 -4.008 1.00 74.33 C ATOM 439 NE2 HIS A 30 3.629 -31.600 -3.250 1.00 40.22 N ATOM 0 H HIS A 30 6.566 -30.369 -1.790 1.00 71.42 H new ATOM 0 HA HIS A 30 8.793 -29.877 -3.605 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.404 -31.240 -5.146 1.00 50.11 H new ATOM 0 HB3 HIS A 30 7.794 -32.057 -3.646 1.00 50.11 H new ATOM 0 HD1 HIS A 30 5.560 -33.345 -4.973 1.00 62.20 H new ATOM 0 HD2 HIS A 30 4.925 -29.964 -2.582 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.118 -33.406 -4.276 1.00 74.33 H new ATOM 448 N SER A 31 7.853 -28.131 -5.133 1.00 35.33 N ATOM 449 CA SER A 31 7.388 -26.957 -5.849 1.00 44.32 C ATOM 450 C SER A 31 8.100 -26.846 -7.188 1.00 41.34 C ATOM 451 O SER A 31 9.151 -27.461 -7.400 1.00 42.53 O ATOM 452 CB SER A 31 7.624 -25.693 -5.012 1.00 53.22 C ATOM 453 OG SER A 31 6.965 -24.574 -5.575 1.00 51.33 O ATOM 0 H SER A 31 8.785 -28.448 -5.399 1.00 35.33 H new ATOM 0 HA SER A 31 6.318 -27.057 -6.029 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.266 -25.855 -3.995 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.693 -25.493 -4.945 1.00 53.22 H new ATOM 0 HG SER A 31 7.131 -23.783 -5.020 1.00 51.33 H new ATOM 459 N LEU A 32 7.526 -26.051 -8.080 1.00 3.13 N ATOM 460 CA LEU A 32 8.045 -25.886 -9.427 1.00 2.12 C ATOM 461 C LEU A 32 8.178 -24.395 -9.723 1.00 23.13 C ATOM 462 O LEU A 32 7.225 -23.638 -9.534 1.00 0.03 O ATOM 463 CB LEU A 32 7.103 -26.569 -10.437 1.00 20.23 C ATOM 464 CG LEU A 32 7.784 -27.519 -11.432 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.754 -28.146 -12.365 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.866 -26.786 -12.219 1.00 54.31 C ATOM 0 H LEU A 32 6.687 -25.503 -7.889 1.00 3.13 H new ATOM 0 HA LEU A 32 9.026 -26.354 -9.513 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.349 -27.129 -9.884 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.578 -25.796 -10.999 1.00 20.23 H new ATOM 0 HG LEU A 32 8.263 -28.322 -10.872 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.256 -28.816 -13.063 1.00 31.30 H new ATOM 0 HD12 LEU A 32 6.028 -28.710 -11.779 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.241 -27.361 -12.921 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.337 -27.476 -12.919 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.418 -25.959 -12.770 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.617 -26.398 -11.531 1.00 54.31 H new ATOM 478 N TRP A 33 9.350 -23.980 -10.182 1.00 3.12 N ATOM 479 CA TRP A 33 9.646 -22.562 -10.348 1.00 32.24 C ATOM 480 C TRP A 33 10.214 -22.289 -11.744 1.00 54.31 C ATOM 481 O TRP A 33 11.137 -22.975 -12.187 1.00 25.10 O ATOM 482 CB TRP A 33 10.641 -22.123 -9.264 1.00 63.34 C ATOM 483 CG TRP A 33 10.553 -20.668 -8.909 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.391 -19.669 -9.309 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.564 -20.055 -8.074 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.988 -18.476 -8.763 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.866 -18.685 -8.006 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.449 -20.535 -7.375 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.100 -17.786 -7.269 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.688 -19.641 -6.644 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.015 -18.279 -6.597 1.00 1.12 C ATOM 0 H TRP A 33 10.112 -24.604 -10.446 1.00 3.12 H new ATOM 0 HA TRP A 33 8.725 -21.988 -10.245 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.470 -22.717 -8.366 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.653 -22.343 -9.603 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.244 -19.798 -9.958 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.450 -17.577 -8.899 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.189 -21.583 -7.406 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.353 -16.737 -7.229 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.826 -19.999 -6.100 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.399 -17.606 -6.019 1.00 1.12 H new ATOM 502 N PRO A 34 9.658 -21.296 -12.467 1.00 25.13 N ATOM 503 CA PRO A 34 10.104 -20.969 -13.819 1.00 42.25 C ATOM 504 C PRO A 34 11.373 -20.116 -13.830 1.00 14.23 C ATOM 505 O PRO A 34 11.649 -19.377 -12.885 1.00 50.31 O ATOM 506 CB PRO A 34 8.920 -20.184 -14.386 1.00 31.40 C ATOM 507 CG PRO A 34 8.343 -19.487 -13.201 1.00 22.21 C ATOM 508 CD PRO A 34 8.550 -20.417 -12.025 1.00 51.42 C ATOM 0 HA PRO A 34 10.366 -21.858 -14.393 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.241 -19.474 -15.148 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.191 -20.846 -14.853 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.837 -18.530 -13.033 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.284 -19.277 -13.350 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.811 -19.868 -11.120 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.649 -20.989 -11.802 1.00 51.42 H new ATOM 516 N THR A 35 12.122 -20.209 -14.926 1.00 20.31 N ATOM 517 CA THR A 35 13.363 -19.453 -15.102 1.00 14.53 C ATOM 518 C THR A 35 13.111 -17.941 -15.135 1.00 24.53 C ATOM 519 O THR A 35 14.046 -17.145 -15.063 1.00 70.21 O ATOM 520 CB THR A 35 14.072 -19.885 -16.410 1.00 2.34 C ATOM 521 OG1 THR A 35 13.102 -20.055 -17.453 1.00 13.41 O ATOM 522 CG2 THR A 35 14.846 -21.183 -16.226 1.00 20.12 C ATOM 0 H THR A 35 11.888 -20.809 -15.717 1.00 20.31 H new ATOM 0 HA THR A 35 14.000 -19.672 -14.245 1.00 14.53 H new ATOM 0 HB THR A 35 14.780 -19.101 -16.679 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.820 -20.993 -17.487 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.330 -21.454 -17.164 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.603 -21.049 -15.453 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.160 -21.976 -15.929 1.00 20.12 H new ATOM 530 N PHE A 36 11.840 -17.555 -15.240 1.00 54.32 N ATOM 531 CA PHE A 36 11.457 -16.152 -15.346 1.00 23.33 C ATOM 532 C PHE A 36 11.455 -15.468 -13.976 1.00 20.31 C ATOM 533 O PHE A 36 11.212 -14.265 -13.883 1.00 11.01 O ATOM 534 CB PHE A 36 10.064 -16.037 -15.986 1.00 71.31 C ATOM 535 CG PHE A 36 9.925 -16.812 -17.277 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.769 -16.558 -18.348 1.00 72.31 C ATOM 537 CD2 PHE A 36 8.954 -17.794 -17.419 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.650 -17.268 -19.529 1.00 4.13 C ATOM 539 CE2 PHE A 36 8.830 -18.506 -18.598 1.00 35.02 C ATOM 540 CZ PHE A 36 9.681 -18.242 -19.654 1.00 61.34 C ATOM 0 H PHE A 36 11.053 -18.203 -15.254 1.00 54.32 H new ATOM 0 HA PHE A 36 12.192 -15.649 -15.974 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.317 -16.392 -15.276 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.847 -14.986 -16.178 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.529 -15.796 -18.259 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.286 -18.005 -16.597 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.316 -17.060 -20.353 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.069 -19.267 -18.693 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.588 -18.797 -20.576 1.00 61.34 H new ATOM 550 N ALA A 37 11.720 -16.235 -12.918 1.00 31.31 N ATOM 551 CA ALA A 37 11.698 -15.702 -11.556 1.00 2.32 C ATOM 552 C ALA A 37 12.890 -16.216 -10.750 1.00 65.11 C ATOM 553 O ALA A 37 13.562 -17.165 -11.157 1.00 71.31 O ATOM 554 CB ALA A 37 10.383 -16.069 -10.870 1.00 32.12 C ATOM 0 H ALA A 37 11.952 -17.226 -12.978 1.00 31.31 H new ATOM 0 HA ALA A 37 11.774 -14.616 -11.608 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.377 -15.668 -9.857 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.549 -15.648 -11.432 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.283 -17.154 -10.831 1.00 32.12 H new ATOM 560 N ASP A 38 13.143 -15.581 -9.604 1.00 62.40 N ATOM 561 CA ASP A 38 14.260 -15.951 -8.728 1.00 71.51 C ATOM 562 C ASP A 38 13.809 -16.967 -7.686 1.00 32.04 C ATOM 563 O ASP A 38 12.635 -16.995 -7.308 1.00 55.21 O ATOM 564 CB ASP A 38 14.830 -14.717 -8.011 1.00 73.44 C ATOM 565 CG ASP A 38 15.445 -13.703 -8.961 1.00 11.53 C ATOM 566 OD1 ASP A 38 16.595 -13.914 -9.402 1.00 71.03 O ATOM 567 OD2 ASP A 38 14.786 -12.683 -9.265 1.00 12.15 O ATOM 0 H ASP A 38 12.585 -14.801 -9.257 1.00 62.40 H new ATOM 0 HA ASP A 38 15.037 -16.390 -9.354 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.035 -14.236 -7.442 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.586 -15.038 -7.294 1.00 73.44 H new ATOM 572 N VAL A 39 14.746 -17.790 -7.223 1.00 54.22 N ATOM 573 CA VAL A 39 14.460 -18.805 -6.210 1.00 43.22 C ATOM 574 C VAL A 39 14.229 -18.146 -4.846 1.00 15.13 C ATOM 575 O VAL A 39 15.118 -17.465 -4.328 1.00 15.20 O ATOM 576 CB VAL A 39 15.620 -19.829 -6.098 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.298 -20.912 -5.066 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.924 -20.446 -7.462 1.00 12.12 C ATOM 0 H VAL A 39 15.717 -17.774 -7.535 1.00 54.22 H new ATOM 0 HA VAL A 39 13.557 -19.334 -6.517 1.00 43.22 H new ATOM 0 HB VAL A 39 16.510 -19.300 -5.757 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.127 -21.617 -5.007 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.144 -20.451 -4.090 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.393 -21.441 -5.364 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.740 -21.162 -7.364 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.037 -20.957 -7.836 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.212 -19.660 -8.161 1.00 12.12 H new ATOM 588 N PRO A 40 13.033 -18.333 -4.251 1.00 15.15 N ATOM 589 CA PRO A 40 12.680 -17.709 -2.966 1.00 14.42 C ATOM 590 C PRO A 40 13.523 -18.240 -1.799 1.00 75.04 C ATOM 591 O PRO A 40 13.680 -19.456 -1.629 1.00 54.23 O ATOM 592 CB PRO A 40 11.199 -18.077 -2.781 1.00 2.52 C ATOM 593 CG PRO A 40 11.005 -19.306 -3.605 1.00 3.34 C ATOM 594 CD PRO A 40 11.929 -19.159 -4.783 1.00 13.40 C ATOM 0 HA PRO A 40 12.865 -16.635 -2.974 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.966 -18.263 -1.733 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.546 -17.270 -3.115 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.241 -20.203 -3.032 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.969 -19.400 -3.930 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.285 -20.126 -5.137 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.434 -18.674 -5.624 1.00 13.40 H new ATOM 602 N ALA A 41 14.050 -17.316 -0.995 1.00 33.41 N ATOM 603 CA ALA A 41 14.870 -17.662 0.164 1.00 52.11 C ATOM 604 C ALA A 41 14.125 -18.619 1.093 1.00 43.14 C ATOM 605 O ALA A 41 12.987 -18.357 1.489 1.00 23.12 O ATOM 606 CB ALA A 41 15.283 -16.401 0.914 1.00 52.40 C ATOM 0 H ALA A 41 13.921 -16.313 -1.128 1.00 33.41 H new ATOM 0 HA ALA A 41 15.768 -18.167 -0.191 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.893 -16.673 1.775 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.859 -15.755 0.251 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.393 -15.871 1.253 1.00 52.40 H new ATOM 612 N GLY A 42 14.778 -19.721 1.444 1.00 10.21 N ATOM 613 CA GLY A 42 14.145 -20.754 2.244 1.00 25.41 C ATOM 614 C GLY A 42 13.895 -22.000 1.426 1.00 61.12 C ATOM 615 O GLY A 42 13.879 -23.115 1.957 1.00 34.40 O ATOM 0 H GLY A 42 15.745 -19.919 1.186 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.778 -20.997 3.097 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.201 -20.382 2.643 1.00 25.41 H new ATOM 619 N TRP A 43 13.719 -21.807 0.123 1.00 42.44 N ATOM 620 CA TRP A 43 13.569 -22.911 -0.814 1.00 35.33 C ATOM 621 C TRP A 43 14.891 -23.124 -1.543 1.00 5.14 C ATOM 622 O TRP A 43 15.608 -22.162 -1.823 1.00 44.43 O ATOM 623 CB TRP A 43 12.451 -22.604 -1.823 1.00 0.31 C ATOM 624 CG TRP A 43 11.098 -22.430 -1.189 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.675 -21.378 -0.428 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.992 -23.337 -1.270 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.377 -21.580 -0.027 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.935 -22.772 -0.531 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.793 -24.571 -1.897 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.699 -23.401 -0.401 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.567 -25.194 -1.766 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.533 -24.607 -1.025 1.00 1.41 C ATOM 0 H TRP A 43 13.677 -20.885 -0.310 1.00 42.44 H new ATOM 0 HA TRP A 43 13.300 -23.817 -0.271 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.706 -21.696 -2.370 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.400 -23.412 -2.553 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.273 -20.514 -0.178 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.831 -20.943 0.553 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.583 -25.029 -2.473 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.901 -22.953 0.172 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.403 -26.149 -2.243 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.585 -25.117 -0.945 1.00 1.41 H new ATOM 643 N ARG A 44 15.232 -24.375 -1.824 1.00 11.32 N ATOM 644 CA ARG A 44 16.445 -24.685 -2.577 1.00 5.43 C ATOM 645 C ARG A 44 16.094 -25.453 -3.838 1.00 3.31 C ATOM 646 O ARG A 44 15.090 -26.167 -3.880 1.00 13.14 O ATOM 647 CB ARG A 44 17.434 -25.507 -1.738 1.00 25.21 C ATOM 648 CG ARG A 44 16.977 -26.937 -1.458 1.00 12.21 C ATOM 649 CD ARG A 44 18.159 -27.892 -1.331 1.00 42.25 C ATOM 650 NE ARG A 44 18.893 -28.015 -2.595 1.00 33.10 N ATOM 651 CZ ARG A 44 19.790 -28.967 -2.855 1.00 75.23 C ATOM 652 NH1 ARG A 44 20.092 -29.880 -1.939 1.00 51.22 N ATOM 653 NH2 ARG A 44 20.380 -29.010 -4.038 1.00 70.20 N ATOM 0 H ARG A 44 14.689 -25.191 -1.544 1.00 11.32 H new ATOM 0 HA ARG A 44 16.921 -23.740 -2.840 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.393 -25.538 -2.254 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.599 -24.998 -0.789 1.00 25.21 H new ATOM 0 HG2 ARG A 44 16.391 -26.959 -0.539 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.322 -27.274 -2.261 1.00 12.21 H new ATOM 0 HD2 ARG A 44 18.833 -27.536 -0.552 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.802 -28.874 -1.020 1.00 42.25 H new ATOM 0 HE ARG A 44 18.705 -27.327 -3.324 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.636 -29.857 -1.027 1.00 51.22 H new ATOM 0 HH12 ARG A 44 20.779 -30.604 -2.148 1.00 51.22 H new ATOM 0 HH21 ARG A 44 20.149 -28.316 -4.749 1.00 70.20 H new ATOM 0 HH22 ARG A 44 21.066 -29.737 -4.239 1.00 70.20 H new ATOM 667 N VAL A 45 16.925 -25.307 -4.855 1.00 33.52 N ATOM 668 CA VAL A 45 16.751 -26.033 -6.100 1.00 3.11 C ATOM 669 C VAL A 45 17.194 -27.482 -5.919 1.00 0.20 C ATOM 670 O VAL A 45 18.296 -27.743 -5.434 1.00 14.01 O ATOM 671 CB VAL A 45 17.574 -25.399 -7.245 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.294 -26.114 -8.566 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.292 -23.903 -7.364 1.00 40.23 C ATOM 0 H VAL A 45 17.734 -24.686 -4.842 1.00 33.52 H new ATOM 0 HA VAL A 45 15.694 -25.989 -6.364 1.00 3.11 H new ATOM 0 HB VAL A 45 18.631 -25.518 -7.008 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.882 -25.654 -9.360 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.566 -27.166 -8.475 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.234 -26.033 -8.806 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.885 -23.485 -8.177 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.233 -23.748 -7.570 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.557 -23.407 -6.430 1.00 40.23 H new ATOM 683 N VAL A 46 16.322 -28.415 -6.273 1.00 33.24 N ATOM 684 CA VAL A 46 16.647 -29.838 -6.226 1.00 13.35 C ATOM 685 C VAL A 46 16.880 -30.358 -7.637 1.00 21.32 C ATOM 686 O VAL A 46 17.724 -31.227 -7.862 1.00 22.43 O ATOM 687 CB VAL A 46 15.521 -30.658 -5.543 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.066 -29.960 -4.278 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.335 -30.896 -6.478 1.00 11.10 C ATOM 0 H VAL A 46 15.377 -28.212 -6.598 1.00 33.24 H new ATOM 0 HA VAL A 46 17.554 -29.957 -5.634 1.00 13.35 H new ATOM 0 HB VAL A 46 15.932 -31.635 -5.289 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.275 -30.543 -3.805 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.907 -29.866 -3.592 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.687 -28.968 -4.526 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.571 -31.474 -5.957 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.917 -29.938 -6.787 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.670 -31.446 -7.357 1.00 11.10 H new ATOM 699 N PHE A 47 16.128 -29.802 -8.585 1.00 63.21 N ATOM 700 CA PHE A 47 16.228 -30.194 -9.986 1.00 72.55 C ATOM 701 C PHE A 47 16.430 -28.938 -10.825 1.00 11.21 C ATOM 702 O PHE A 47 15.679 -27.975 -10.679 1.00 10.30 O ATOM 703 CB PHE A 47 14.951 -30.939 -10.421 1.00 21.25 C ATOM 704 CG PHE A 47 15.116 -31.821 -11.642 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.553 -31.302 -12.851 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.827 -33.177 -11.572 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.700 -32.114 -13.960 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.971 -33.994 -12.678 1.00 61.52 C ATOM 709 CZ PHE A 47 15.408 -33.461 -13.875 1.00 51.14 C ATOM 0 H PHE A 47 15.438 -29.073 -8.404 1.00 63.21 H new ATOM 0 HA PHE A 47 17.073 -30.868 -10.127 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.605 -31.554 -9.590 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.170 -30.206 -10.622 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.782 -30.249 -12.927 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.484 -33.600 -10.639 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.044 -31.694 -14.894 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.742 -35.047 -12.606 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.521 -34.096 -14.742 1.00 51.14 H new ATOM 719 N GLY A 48 17.455 -28.948 -11.673 1.00 65.51 N ATOM 720 CA GLY A 48 17.769 -27.787 -12.491 1.00 3.32 C ATOM 721 C GLY A 48 16.700 -27.488 -13.524 1.00 73.14 C ATOM 722 O GLY A 48 15.749 -28.254 -13.681 1.00 32.53 O ATOM 0 H GLY A 48 18.078 -29.744 -11.809 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.897 -26.918 -11.846 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.720 -27.952 -12.997 1.00 3.32 H new ATOM 726 N GLU A 49 16.855 -26.366 -14.223 1.00 43.12 N ATOM 727 CA GLU A 49 15.895 -25.959 -15.245 1.00 43.14 C ATOM 728 C GLU A 49 15.750 -27.042 -16.319 1.00 60.45 C ATOM 729 O GLU A 49 16.671 -27.297 -17.103 1.00 2.22 O ATOM 730 CB GLU A 49 16.305 -24.606 -15.857 1.00 51.44 C ATOM 731 CG GLU A 49 17.785 -24.501 -16.219 1.00 44.04 C ATOM 732 CD GLU A 49 18.207 -23.092 -16.611 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.248 -22.214 -15.721 1.00 63.23 O ATOM 734 OE2 GLU A 49 18.513 -22.858 -17.800 1.00 54.24 O ATOM 0 H GLU A 49 17.637 -25.723 -14.100 1.00 43.12 H new ATOM 0 HA GLU A 49 14.919 -25.833 -14.776 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.711 -24.431 -16.754 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.059 -23.812 -15.152 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.384 -24.830 -15.370 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.000 -25.181 -17.044 1.00 44.04 H new ATOM 741 N ALA A 50 14.582 -27.673 -16.334 1.00 15.04 N ATOM 742 CA ALA A 50 14.285 -28.775 -17.241 1.00 15.21 C ATOM 743 C ALA A 50 12.859 -28.667 -17.776 1.00 3.12 C ATOM 744 O ALA A 50 12.057 -27.881 -17.269 1.00 24.11 O ATOM 745 CB ALA A 50 14.487 -30.111 -16.536 1.00 15.15 C ATOM 0 H ALA A 50 13.809 -27.433 -15.713 1.00 15.04 H new ATOM 0 HA ALA A 50 14.972 -28.718 -18.085 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.261 -30.924 -17.226 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.522 -30.194 -16.203 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.823 -30.172 -15.674 1.00 15.15 H new ATOM 751 N SER A 51 12.560 -29.446 -18.809 1.00 24.24 N ATOM 752 CA SER A 51 11.238 -29.442 -19.439 1.00 52.43 C ATOM 753 C SER A 51 10.115 -29.668 -18.415 1.00 62.51 C ATOM 754 O SER A 51 10.318 -30.286 -17.362 1.00 55.12 O ATOM 755 CB SER A 51 11.171 -30.514 -20.536 1.00 22.31 C ATOM 756 OG SER A 51 9.915 -30.502 -21.194 1.00 22.35 O ATOM 0 H SER A 51 13.221 -30.096 -19.234 1.00 24.24 H new ATOM 0 HA SER A 51 11.089 -28.458 -19.883 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.966 -30.344 -21.262 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.345 -31.497 -20.098 1.00 22.31 H new ATOM 0 HG SER A 51 9.903 -31.194 -21.888 1.00 22.35 H new ATOM 762 N ARG A 52 8.926 -29.170 -18.754 1.00 22.34 N ATOM 763 CA ARG A 52 7.749 -29.236 -17.884 1.00 33.32 C ATOM 764 C ARG A 52 7.508 -30.655 -17.363 1.00 54.14 C ATOM 765 O ARG A 52 7.391 -30.866 -16.159 1.00 52.31 O ATOM 766 CB ARG A 52 6.518 -28.751 -18.668 1.00 3.52 C ATOM 767 CG ARG A 52 5.201 -28.758 -17.889 1.00 42.23 C ATOM 768 CD ARG A 52 5.184 -27.716 -16.775 1.00 23.53 C ATOM 769 NE ARG A 52 3.829 -27.491 -16.260 1.00 22.00 N ATOM 770 CZ ARG A 52 3.429 -26.358 -15.675 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.287 -25.356 -15.509 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.167 -26.226 -15.268 1.00 1.50 N ATOM 0 H ARG A 52 8.750 -28.706 -19.645 1.00 22.34 H new ATOM 0 HA ARG A 52 7.924 -28.595 -17.020 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.708 -27.737 -19.019 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.401 -29.377 -19.552 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.375 -28.568 -18.574 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.039 -29.747 -17.461 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.832 -28.043 -15.962 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.591 -26.777 -17.150 1.00 23.53 H new ATOM 0 HE ARG A 52 3.150 -28.246 -16.354 1.00 22.00 H new ATOM 0 HH11 ARG A 52 5.251 -25.452 -15.828 1.00 61.40 H new ATOM 0 HH12 ARG A 52 3.981 -24.491 -15.062 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.505 -26.990 -15.403 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.863 -25.361 -14.822 1.00 1.50 H new ATOM 786 N ALA A 53 7.454 -31.621 -18.277 1.00 30.50 N ATOM 787 CA ALA A 53 7.073 -32.992 -17.933 1.00 22.15 C ATOM 788 C ALA A 53 8.023 -33.610 -16.906 1.00 62.54 C ATOM 789 O ALA A 53 7.579 -34.158 -15.895 1.00 54.12 O ATOM 790 CB ALA A 53 7.018 -33.850 -19.191 1.00 32.44 C ATOM 0 H ALA A 53 7.669 -31.481 -19.264 1.00 30.50 H new ATOM 0 HA ALA A 53 6.083 -32.956 -17.477 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.734 -34.868 -18.925 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.283 -33.437 -19.881 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.998 -33.860 -19.668 1.00 32.44 H new ATOM 796 N SER A 54 9.323 -33.514 -17.169 1.00 73.43 N ATOM 797 CA SER A 54 10.334 -34.070 -16.272 1.00 14.52 C ATOM 798 C SER A 54 10.182 -33.473 -14.872 1.00 44.42 C ATOM 799 O SER A 54 10.157 -34.189 -13.861 1.00 24.13 O ATOM 800 CB SER A 54 11.731 -33.773 -16.826 1.00 35.32 C ATOM 801 OG SER A 54 11.821 -34.138 -18.194 1.00 32.13 O ATOM 0 H SER A 54 9.703 -33.056 -17.997 1.00 73.43 H new ATOM 0 HA SER A 54 10.199 -35.149 -16.205 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.953 -32.712 -16.713 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.479 -34.318 -16.250 1.00 35.32 H new ATOM 0 HG SER A 54 12.721 -33.938 -18.527 1.00 32.13 H new ATOM 807 N CYS A 55 10.052 -32.153 -14.836 1.00 64.42 N ATOM 808 CA CYS A 55 9.892 -31.421 -13.593 1.00 0.12 C ATOM 809 C CYS A 55 8.639 -31.873 -12.844 1.00 61.34 C ATOM 810 O CYS A 55 8.701 -32.187 -11.656 1.00 2.11 O ATOM 811 CB CYS A 55 9.834 -29.925 -13.893 1.00 24.25 C ATOM 812 SG CYS A 55 11.325 -29.297 -14.692 1.00 34.22 S ATOM 0 H CYS A 55 10.055 -31.563 -15.668 1.00 64.42 H new ATOM 0 HA CYS A 55 10.747 -31.626 -12.949 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.975 -29.723 -14.533 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.673 -29.381 -12.962 1.00 24.25 H new ATOM 0 HG CYS A 55 11.512 -28.057 -14.348 1.00 34.22 H new ATOM 818 N VAL A 56 7.510 -31.931 -13.551 1.00 30.54 N ATOM 819 CA VAL A 56 6.242 -32.336 -12.948 1.00 40.14 C ATOM 820 C VAL A 56 6.351 -33.740 -12.360 1.00 14.44 C ATOM 821 O VAL A 56 5.850 -34.012 -11.267 1.00 25.45 O ATOM 822 CB VAL A 56 5.082 -32.288 -13.976 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.791 -32.849 -13.378 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.863 -30.860 -14.471 1.00 22.04 C ATOM 0 H VAL A 56 7.449 -31.702 -14.543 1.00 30.54 H new ATOM 0 HA VAL A 56 6.021 -31.628 -12.149 1.00 40.14 H new ATOM 0 HB VAL A 56 5.360 -32.913 -14.825 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.995 -32.802 -14.122 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.949 -33.885 -13.080 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.508 -32.259 -12.506 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.045 -30.846 -15.192 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.614 -30.217 -13.627 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.773 -30.497 -14.948 1.00 22.04 H new ATOM 834 N GLU A 57 7.031 -34.613 -13.088 1.00 20.53 N ATOM 835 CA GLU A 57 7.234 -35.987 -12.657 1.00 63.13 C ATOM 836 C GLU A 57 8.047 -36.034 -11.366 1.00 50.11 C ATOM 837 O GLU A 57 7.697 -36.754 -10.424 1.00 23.30 O ATOM 838 CB GLU A 57 7.934 -36.783 -13.763 1.00 41.24 C ATOM 839 CG GLU A 57 8.257 -38.222 -13.382 1.00 22.23 C ATOM 840 CD GLU A 57 8.787 -39.027 -14.553 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.961 -38.841 -14.930 1.00 2.33 O ATOM 842 OE2 GLU A 57 8.031 -39.857 -15.099 1.00 62.23 O ATOM 0 H GLU A 57 7.455 -34.391 -13.989 1.00 20.53 H new ATOM 0 HA GLU A 57 6.262 -36.438 -12.460 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.301 -36.786 -14.650 1.00 41.24 H new ATOM 0 HB3 GLU A 57 8.859 -36.273 -14.033 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.994 -38.225 -12.579 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.359 -38.702 -12.992 1.00 22.23 H new ATOM 849 N TYR A 58 9.126 -35.253 -11.314 1.00 31.40 N ATOM 850 CA TYR A 58 9.990 -35.237 -10.135 1.00 21.01 C ATOM 851 C TYR A 58 9.250 -34.631 -8.938 1.00 34.14 C ATOM 852 O TYR A 58 9.395 -35.093 -7.802 1.00 14.54 O ATOM 853 CB TYR A 58 11.288 -34.467 -10.409 1.00 21.12 C ATOM 854 CG TYR A 58 12.328 -34.662 -9.320 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.236 -35.718 -9.382 1.00 72.45 C ATOM 856 CD2 TYR A 58 12.391 -33.811 -8.222 1.00 60.21 C ATOM 857 CE1 TYR A 58 14.175 -35.913 -8.387 1.00 61.43 C ATOM 858 CE2 TYR A 58 13.326 -34.005 -7.223 1.00 50.22 C ATOM 859 CZ TYR A 58 14.215 -35.055 -7.311 1.00 32.20 C ATOM 860 OH TYR A 58 15.145 -35.250 -6.310 1.00 3.54 O ATOM 0 H TYR A 58 9.420 -34.630 -12.066 1.00 31.40 H new ATOM 0 HA TYR A 58 10.255 -36.267 -9.898 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.703 -34.791 -11.364 1.00 21.12 H new ATOM 0 HB3 TYR A 58 11.062 -33.405 -10.504 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.205 -36.396 -10.222 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.698 -32.986 -8.149 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.874 -36.734 -8.453 1.00 61.43 H new ATOM 0 HE2 TYR A 58 13.360 -33.336 -6.376 1.00 50.22 H new ATOM 0 HH TYR A 58 15.039 -34.557 -5.626 1.00 3.54 H new ATOM 870 N VAL A 59 8.464 -33.589 -9.197 1.00 73.44 N ATOM 871 CA VAL A 59 7.625 -32.977 -8.165 1.00 43.10 C ATOM 872 C VAL A 59 6.633 -34.000 -7.615 1.00 65.21 C ATOM 873 O VAL A 59 6.372 -34.039 -6.409 1.00 73.20 O ATOM 874 CB VAL A 59 6.850 -31.745 -8.709 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.877 -31.195 -7.662 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.820 -30.656 -9.160 1.00 61.22 C ATOM 0 H VAL A 59 8.389 -33.149 -10.114 1.00 73.44 H new ATOM 0 HA VAL A 59 8.286 -32.638 -7.367 1.00 43.10 H new ATOM 0 HB VAL A 59 6.268 -32.071 -9.571 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.350 -30.334 -8.072 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.156 -31.968 -7.394 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.431 -30.892 -6.774 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.258 -29.802 -9.538 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.433 -30.342 -8.315 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.463 -31.045 -9.950 1.00 61.22 H new