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 180:sc= 0.779 USER MOD Set 1.2: A 54 SER OG : rot 116:sc= 0.841 USER MOD Set 2.1: A 25 ASN : amide:sc= 0.351 K(o=0.92,f=-2.7!) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.567 K(o=0.92,f=-3.3) USER MOD Single : A 19 MET CE :methyl 161:sc= -0.228 (180deg=-0.786) USER MOD Single : A 30 HIS : no HE2:sc= 0.018 K(o=0.018,f=-1.7) USER MOD Single : A 31 SER OG : rot 180:sc= 0.132 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00626 USER MOD Single : A 55 CYS SG : rot -122:sc= 0.816 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 7.903 -23.969 -21.676 1.00 22.32 N ATOM 240 CA GLY A 18 8.826 -23.370 -20.731 1.00 55.12 C ATOM 241 C GLY A 18 9.630 -24.403 -19.968 1.00 21.01 C ATOM 242 O GLY A 18 9.138 -25.496 -19.684 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.507 -22.706 -21.264 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.269 -22.754 -20.025 1.00 55.12 H new ATOM 246 N MET A 19 10.871 -24.057 -19.646 1.00 71.05 N ATOM 247 CA MET A 19 11.716 -24.905 -18.814 1.00 33.54 C ATOM 248 C MET A 19 11.752 -24.334 -17.404 1.00 63.41 C ATOM 249 O MET A 19 12.034 -23.151 -17.219 1.00 61.02 O ATOM 250 CB MET A 19 13.138 -24.982 -19.391 1.00 64.03 C ATOM 251 CG MET A 19 13.179 -25.430 -20.845 1.00 15.00 C ATOM 252 SD MET A 19 14.859 -25.616 -21.479 1.00 45.42 S ATOM 253 CE MET A 19 15.493 -26.906 -20.408 1.00 24.42 C ATOM 0 H MET A 19 11.316 -23.191 -19.950 1.00 71.05 H new ATOM 0 HA MET A 19 11.305 -25.914 -18.792 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.609 -24.003 -19.307 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.729 -25.673 -18.789 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.653 -26.380 -20.942 1.00 15.00 H new ATOM 0 HG3 MET A 19 12.643 -24.705 -21.458 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.368 -27.364 -20.869 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.772 -26.476 -19.446 1.00 24.42 H new ATOM 0 HE3 MET A 19 14.724 -27.664 -20.257 1.00 24.42 H new ATOM 263 N PHE A 20 11.457 -25.164 -16.413 1.00 61.25 N ATOM 264 CA PHE A 20 11.376 -24.710 -15.026 1.00 32.04 C ATOM 265 C PHE A 20 12.172 -25.652 -14.124 1.00 71.52 C ATOM 266 O PHE A 20 12.437 -26.797 -14.497 1.00 70.12 O ATOM 267 CB PHE A 20 9.906 -24.658 -14.561 1.00 3.13 C ATOM 268 CG PHE A 20 8.912 -24.284 -15.640 1.00 61.03 C ATOM 269 CD1 PHE A 20 8.935 -23.032 -16.242 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.956 -25.199 -16.056 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.023 -22.706 -17.234 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.046 -24.877 -17.043 1.00 71.41 C ATOM 273 CZ PHE A 20 7.079 -23.631 -17.633 1.00 15.24 C ATOM 0 H PHE A 20 11.269 -26.158 -16.541 1.00 61.25 H new ATOM 0 HA PHE A 20 11.799 -23.707 -14.962 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.633 -25.633 -14.157 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.823 -23.940 -13.745 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.671 -22.305 -15.934 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.923 -26.178 -15.601 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.051 -21.729 -17.694 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.308 -25.602 -17.353 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.368 -23.379 -18.406 1.00 15.24 H new ATOM 283 N PHE A 21 12.556 -25.170 -12.944 1.00 10.12 N ATOM 284 CA PHE A 21 13.283 -25.988 -11.968 1.00 12.01 C ATOM 285 C PHE A 21 12.388 -26.351 -10.789 1.00 31.14 C ATOM 286 O PHE A 21 11.466 -25.606 -10.444 1.00 62.34 O ATOM 287 CB PHE A 21 14.565 -25.285 -11.470 1.00 11.41 C ATOM 288 CG PHE A 21 14.571 -23.786 -11.599 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.972 -23.187 -12.783 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.200 -22.977 -10.537 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.997 -21.817 -12.908 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.226 -21.602 -10.656 1.00 22.23 C ATOM 293 CZ PHE A 21 14.626 -21.021 -11.842 1.00 73.54 C ATOM 0 H PHE A 21 12.376 -24.214 -12.637 1.00 10.12 H new ATOM 0 HA PHE A 21 13.582 -26.904 -12.477 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.717 -25.543 -10.422 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.416 -25.684 -12.023 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.269 -23.804 -13.618 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.887 -23.427 -9.606 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.306 -21.365 -13.839 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.934 -20.982 -9.822 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.649 -19.945 -11.937 1.00 73.54 H new ATOM 303 N VAL A 22 12.669 -27.494 -10.169 1.00 32.43 N ATOM 304 CA VAL A 22 11.876 -27.976 -9.046 1.00 52.22 C ATOM 305 C VAL A 22 12.606 -27.659 -7.748 1.00 31.51 C ATOM 306 O VAL A 22 13.789 -27.996 -7.597 1.00 75.34 O ATOM 307 CB VAL A 22 11.607 -29.503 -9.140 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.712 -29.969 -7.992 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.997 -29.862 -10.496 1.00 1.01 C ATOM 0 H VAL A 22 13.444 -28.105 -10.428 1.00 32.43 H new ATOM 0 HA VAL A 22 10.910 -27.472 -9.070 1.00 52.22 H new ATOM 0 HB VAL A 22 12.560 -30.024 -9.052 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.538 -31.041 -8.079 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.200 -29.757 -7.041 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.759 -29.442 -8.036 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.817 -30.936 -10.541 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.054 -29.330 -10.623 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.685 -29.576 -11.292 1.00 1.01 H new ATOM 319 N LEU A 23 11.904 -26.997 -6.829 1.00 13.42 N ATOM 320 CA LEU A 23 12.487 -26.562 -5.561 1.00 60.42 C ATOM 321 C LEU A 23 11.837 -27.309 -4.398 1.00 65.53 C ATOM 322 O LEU A 23 10.807 -27.969 -4.570 1.00 63.14 O ATOM 323 CB LEU A 23 12.277 -25.052 -5.363 1.00 73.02 C ATOM 324 CG LEU A 23 12.748 -24.146 -6.513 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.424 -22.686 -6.211 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.234 -24.313 -6.773 1.00 32.23 C ATOM 0 H LEU A 23 10.921 -26.748 -6.941 1.00 13.42 H new ATOM 0 HA LEU A 23 13.555 -26.779 -5.586 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.215 -24.872 -5.198 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.796 -24.750 -4.454 1.00 73.02 H new ATOM 0 HG LEU A 23 12.212 -24.446 -7.414 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.764 -22.060 -7.036 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.347 -22.570 -6.088 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.929 -22.384 -5.293 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.536 -23.659 -7.591 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.792 -24.051 -5.874 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.442 -25.349 -7.040 1.00 32.23 H new ATOM 338 N ILE A 24 12.435 -27.191 -3.215 1.00 4.03 N ATOM 339 CA ILE A 24 11.864 -27.760 -2.003 1.00 14.44 C ATOM 340 C ILE A 24 12.115 -26.832 -0.811 1.00 20.22 C ATOM 341 O ILE A 24 13.232 -26.340 -0.613 1.00 63.42 O ATOM 342 CB ILE A 24 12.435 -29.174 -1.700 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.632 -29.862 -0.584 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.913 -29.105 -1.321 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.132 -31.252 -0.250 1.00 72.04 C ATOM 0 H ILE A 24 13.319 -26.703 -3.073 1.00 4.03 H new ATOM 0 HA ILE A 24 10.791 -27.862 -2.166 1.00 14.44 H new ATOM 0 HB ILE A 24 12.344 -29.767 -2.610 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.670 -29.245 0.314 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.586 -29.923 -0.884 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.283 -30.109 -1.115 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.480 -28.671 -2.145 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.032 -28.485 -0.432 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.520 -31.678 0.545 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.068 -31.884 -1.136 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.169 -31.196 0.081 1.00 72.04 H new ATOM 357 N ASN A 25 11.059 -26.559 -0.050 1.00 75.55 N ATOM 358 CA ASN A 25 11.171 -25.799 1.190 1.00 14.42 C ATOM 359 C ASN A 25 11.356 -26.769 2.346 1.00 33.01 C ATOM 360 O ASN A 25 10.898 -27.917 2.271 1.00 70.04 O ATOM 361 CB ASN A 25 9.928 -24.931 1.416 1.00 41.24 C ATOM 362 CG ASN A 25 10.055 -24.008 2.614 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.152 -23.589 2.982 1.00 54.42 O ATOM 364 ND2 ASN A 25 8.929 -23.674 3.217 1.00 44.54 N ATOM 0 H ASN A 25 10.109 -26.856 -0.273 1.00 75.55 H new ATOM 0 HA ASN A 25 12.032 -25.133 1.125 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.742 -24.334 0.523 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.061 -25.577 1.553 1.00 41.24 H new ATOM 0 HD21 ASN A 25 8.948 -23.046 4.020 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.040 -24.044 2.879 1.00 44.54 H new ATOM 371 N ASP A 26 11.977 -26.285 3.419 1.00 0.51 N ATOM 372 CA ASP A 26 12.495 -27.141 4.495 1.00 41.45 C ATOM 373 C ASP A 26 11.427 -28.081 5.065 1.00 23.42 C ATOM 374 O ASP A 26 11.747 -29.161 5.570 1.00 60.33 O ATOM 375 CB ASP A 26 13.102 -26.287 5.614 1.00 15.32 C ATOM 376 CG ASP A 26 14.138 -27.054 6.421 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.250 -27.279 5.891 1.00 61.30 O ATOM 378 OD2 ASP A 26 13.865 -27.424 7.579 1.00 61.45 O ATOM 0 H ASP A 26 12.138 -25.289 3.571 1.00 0.51 H new ATOM 0 HA ASP A 26 13.272 -27.767 4.056 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.564 -25.399 5.182 1.00 15.32 H new ATOM 0 HB3 ASP A 26 12.309 -25.942 6.277 1.00 15.32 H new ATOM 383 N GLU A 27 10.160 -27.684 4.971 1.00 22.54 N ATOM 384 CA GLU A 27 9.050 -28.550 5.381 1.00 61.02 C ATOM 385 C GLU A 27 8.767 -29.612 4.307 1.00 61.13 C ATOM 386 O GLU A 27 7.632 -30.068 4.160 1.00 71.33 O ATOM 387 CB GLU A 27 7.770 -27.731 5.645 1.00 25.02 C ATOM 388 CG GLU A 27 7.926 -26.605 6.663 1.00 4.32 C ATOM 389 CD GLU A 27 8.496 -25.330 6.056 1.00 34.53 C ATOM 390 OE1 GLU A 27 7.712 -24.524 5.515 1.00 24.01 O ATOM 391 OE2 GLU A 27 9.724 -25.128 6.117 1.00 73.21 O ATOM 0 H GLU A 27 9.874 -26.772 4.616 1.00 22.54 H new ATOM 0 HA GLU A 27 9.345 -29.044 6.307 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.429 -27.304 4.702 1.00 25.02 H new ATOM 0 HB3 GLU A 27 6.988 -28.407 5.990 1.00 25.02 H new ATOM 0 HG2 GLU A 27 6.955 -26.387 7.107 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.578 -26.940 7.470 1.00 4.32 H new ATOM 398 N GLU A 28 9.813 -30.020 3.579 1.00 74.33 N ATOM 399 CA GLU A 28 9.694 -30.963 2.467 1.00 5.20 C ATOM 400 C GLU A 28 8.646 -30.510 1.453 1.00 42.14 C ATOM 401 O GLU A 28 8.035 -31.333 0.759 1.00 30.30 O ATOM 402 CB GLU A 28 9.370 -32.360 3.001 1.00 11.13 C ATOM 403 CG GLU A 28 10.419 -32.886 3.967 1.00 44.12 C ATOM 404 CD GLU A 28 11.772 -33.119 3.311 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.918 -34.112 2.569 1.00 15.51 O ATOM 406 OE2 GLU A 28 12.703 -32.319 3.551 1.00 33.23 O ATOM 0 H GLU A 28 10.768 -29.703 3.747 1.00 74.33 H new ATOM 0 HA GLU A 28 10.651 -30.996 1.946 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.402 -32.336 3.502 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.277 -33.051 2.163 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.537 -32.178 4.787 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.067 -33.821 4.402 1.00 44.12 H new ATOM 413 N GLN A 29 8.461 -29.198 1.334 1.00 64.21 N ATOM 414 CA GLN A 29 7.461 -28.672 0.409 1.00 51.25 C ATOM 415 C GLN A 29 8.048 -28.623 -0.989 1.00 33.51 C ATOM 416 O GLN A 29 8.976 -27.870 -1.251 1.00 74.21 O ATOM 417 CB GLN A 29 6.984 -27.278 0.840 1.00 71.23 C ATOM 418 CG GLN A 29 6.379 -27.249 2.237 1.00 15.21 C ATOM 419 CD GLN A 29 5.865 -25.873 2.644 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.380 -24.841 2.207 1.00 50.34 O ATOM 421 NE2 GLN A 29 4.844 -25.851 3.487 1.00 41.25 N ATOM 0 H GLN A 29 8.979 -28.491 1.855 1.00 64.21 H new ATOM 0 HA GLN A 29 6.594 -29.333 0.417 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.826 -26.587 0.803 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.244 -26.918 0.125 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.558 -27.964 2.285 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.129 -27.576 2.957 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.444 -26.726 3.827 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.457 -24.959 3.796 1.00 41.25 H new ATOM 430 N HIS A 30 7.481 -29.407 -1.884 1.00 71.42 N ATOM 431 CA HIS A 30 7.995 -29.534 -3.243 1.00 42.33 C ATOM 432 C HIS A 30 7.119 -28.740 -4.201 1.00 72.03 C ATOM 433 O HIS A 30 5.893 -28.859 -4.171 1.00 21.01 O ATOM 434 CB HIS A 30 8.071 -31.019 -3.639 1.00 50.11 C ATOM 435 CG HIS A 30 6.951 -31.849 -3.078 1.00 63.33 C ATOM 436 ND1 HIS A 30 6.978 -32.374 -1.800 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.766 -32.232 -3.611 1.00 60.32 C ATOM 438 CE1 HIS A 30 5.865 -33.041 -1.574 1.00 74.33 C ATOM 439 NE2 HIS A 30 5.108 -32.968 -2.654 1.00 40.22 N ATOM 0 H HIS A 30 6.654 -29.974 -1.696 1.00 71.42 H new ATOM 0 HA HIS A 30 9.004 -29.125 -3.295 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.061 -31.098 -4.726 1.00 50.11 H new ATOM 0 HB3 HIS A 30 9.022 -31.429 -3.299 1.00 50.11 H new ATOM 0 HD1 HIS A 30 7.742 -32.262 -1.134 1.00 62.20 H new ATOM 0 HD2 HIS A 30 5.405 -32.002 -4.603 1.00 60.32 H new ATOM 0 HE1 HIS A 30 5.614 -33.560 -0.661 1.00 74.33 H new ATOM 448 N SER A 31 7.757 -27.946 -5.050 1.00 35.33 N ATOM 449 CA SER A 31 7.067 -27.007 -5.904 1.00 44.32 C ATOM 450 C SER A 31 7.928 -26.723 -7.126 1.00 41.34 C ATOM 451 O SER A 31 9.023 -27.276 -7.270 1.00 42.53 O ATOM 452 CB SER A 31 6.756 -25.710 -5.136 1.00 53.22 C ATOM 453 OG SER A 31 5.946 -24.834 -5.904 1.00 51.33 O ATOM 0 H SER A 31 8.771 -27.940 -5.161 1.00 35.33 H new ATOM 0 HA SER A 31 6.118 -27.435 -6.228 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.249 -25.951 -4.202 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.688 -25.209 -4.873 1.00 53.22 H new ATOM 0 HG SER A 31 5.764 -24.020 -5.389 1.00 51.33 H new ATOM 459 N LEU A 32 7.446 -25.843 -7.980 1.00 3.13 N ATOM 460 CA LEU A 32 8.033 -25.644 -9.291 1.00 2.12 C ATOM 461 C LEU A 32 8.210 -24.148 -9.557 1.00 23.13 C ATOM 462 O LEU A 32 7.309 -23.354 -9.272 1.00 0.03 O ATOM 463 CB LEU A 32 7.109 -26.308 -10.324 1.00 20.23 C ATOM 464 CG LEU A 32 7.772 -27.319 -11.274 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.750 -27.885 -12.260 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.944 -26.685 -12.010 1.00 54.31 C ATOM 0 H LEU A 32 6.640 -25.248 -7.787 1.00 3.13 H new ATOM 0 HA LEU A 32 9.022 -26.098 -9.355 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.306 -26.815 -9.790 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.647 -25.525 -10.925 1.00 20.23 H new ATOM 0 HG LEU A 32 8.159 -28.144 -10.675 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.240 -28.598 -12.923 1.00 31.30 H new ATOM 0 HD12 LEU A 32 5.954 -28.388 -11.711 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.326 -27.073 -12.851 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.396 -27.420 -12.676 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.590 -25.836 -12.594 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.686 -26.345 -11.288 1.00 54.31 H new ATOM 478 N TRP A 33 9.367 -23.773 -10.092 1.00 3.12 N ATOM 479 CA TRP A 33 9.731 -22.368 -10.251 1.00 32.24 C ATOM 480 C TRP A 33 10.277 -22.117 -11.663 1.00 54.31 C ATOM 481 O TRP A 33 11.133 -22.862 -12.142 1.00 25.10 O ATOM 482 CB TRP A 33 10.787 -22.001 -9.193 1.00 63.34 C ATOM 483 CG TRP A 33 10.828 -20.545 -8.831 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.765 -19.623 -9.209 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.890 -19.846 -8.002 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.468 -18.403 -8.657 1.00 2.11 N ATOM 487 CE2 TRP A 33 10.322 -18.510 -7.922 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.725 -20.218 -7.320 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.638 -17.547 -7.191 1.00 54.44 C ATOM 490 CZ3 TRP A 33 8.043 -19.257 -6.595 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.503 -17.934 -6.537 1.00 1.12 C ATOM 0 H TRP A 33 10.074 -24.428 -10.426 1.00 3.12 H new ATOM 0 HA TRP A 33 8.848 -21.744 -10.113 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.595 -22.581 -8.290 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.769 -22.299 -9.560 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.612 -19.825 -9.847 1.00 61.25 H new ATOM 0 HE1 TRP A 33 12.016 -17.551 -8.777 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.366 -21.236 -7.359 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.991 -16.528 -7.141 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 7.142 -19.530 -6.066 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.949 -17.206 -5.963 1.00 1.12 H new ATOM 502 N PRO A 34 9.783 -21.071 -12.355 1.00 25.13 N ATOM 503 CA PRO A 34 10.193 -20.769 -13.730 1.00 42.25 C ATOM 504 C PRO A 34 11.546 -20.057 -13.805 1.00 14.23 C ATOM 505 O PRO A 34 11.958 -19.374 -12.864 1.00 50.31 O ATOM 506 CB PRO A 34 9.074 -19.848 -14.224 1.00 31.40 C ATOM 507 CG PRO A 34 8.629 -19.122 -12.999 1.00 22.21 C ATOM 508 CD PRO A 34 8.787 -20.097 -11.854 1.00 51.42 C ATOM 0 HA PRO A 34 10.326 -21.673 -14.325 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.434 -19.158 -14.987 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.257 -20.417 -14.668 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.231 -18.228 -12.836 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.593 -18.796 -13.094 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.135 -19.599 -10.949 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.842 -20.582 -11.608 1.00 51.42 H new ATOM 516 N THR A 35 12.208 -20.197 -14.954 1.00 20.31 N ATOM 517 CA THR A 35 13.514 -19.585 -15.204 1.00 14.53 C ATOM 518 C THR A 35 13.455 -18.061 -15.089 1.00 24.53 C ATOM 519 O THR A 35 14.450 -17.405 -14.784 1.00 70.21 O ATOM 520 CB THR A 35 14.007 -19.966 -16.620 1.00 2.34 C ATOM 521 OG1 THR A 35 12.943 -19.765 -17.562 1.00 13.41 O ATOM 522 CG2 THR A 35 14.468 -21.419 -16.680 1.00 20.12 C ATOM 0 H THR A 35 11.852 -20.740 -15.741 1.00 20.31 H new ATOM 0 HA THR A 35 14.205 -19.960 -14.449 1.00 14.53 H new ATOM 0 HB THR A 35 14.858 -19.331 -16.867 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.252 -20.004 -18.461 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.807 -21.652 -17.689 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.288 -21.570 -15.978 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.639 -22.075 -16.416 1.00 20.12 H new ATOM 530 N PHE A 36 12.266 -17.516 -15.318 1.00 54.32 N ATOM 531 CA PHE A 36 12.060 -16.070 -15.368 1.00 23.33 C ATOM 532 C PHE A 36 12.115 -15.442 -13.976 1.00 20.31 C ATOM 533 O PHE A 36 12.160 -14.218 -13.841 1.00 11.01 O ATOM 534 CB PHE A 36 10.705 -15.765 -16.020 1.00 71.31 C ATOM 535 CG PHE A 36 10.462 -16.535 -17.295 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.084 -16.164 -18.477 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.618 -17.639 -17.306 1.00 72.31 C ATOM 538 CE1 PHE A 36 10.867 -16.875 -19.643 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.400 -18.353 -18.467 1.00 4.13 C ATOM 540 CZ PHE A 36 10.024 -17.971 -19.637 1.00 61.34 C ATOM 0 H PHE A 36 11.418 -18.061 -15.474 1.00 54.32 H new ATOM 0 HA PHE A 36 12.865 -15.637 -15.961 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.910 -15.993 -15.310 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.645 -14.698 -16.233 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.745 -15.310 -18.487 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.126 -17.942 -16.394 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.356 -16.574 -20.558 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.742 -19.209 -18.460 1.00 4.13 H new ATOM 0 HZ PHE A 36 9.854 -18.527 -20.547 1.00 61.34 H new ATOM 550 N ALA A 37 12.106 -16.278 -12.943 1.00 31.31 N ATOM 551 CA ALA A 37 12.075 -15.797 -11.563 1.00 2.32 C ATOM 552 C ALA A 37 13.311 -16.254 -10.789 1.00 65.11 C ATOM 553 O ALA A 37 13.948 -17.249 -11.145 1.00 71.31 O ATOM 554 CB ALA A 37 10.803 -16.276 -10.874 1.00 32.12 C ATOM 0 H ALA A 37 12.120 -17.294 -13.034 1.00 31.31 H new ATOM 0 HA ALA A 37 12.081 -14.707 -11.580 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.787 -15.914 -9.846 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.934 -15.892 -11.407 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.777 -17.366 -10.875 1.00 32.12 H new ATOM 560 N ASP A 38 13.641 -15.518 -9.731 1.00 62.40 N ATOM 561 CA ASP A 38 14.798 -15.830 -8.888 1.00 71.51 C ATOM 562 C ASP A 38 14.394 -16.774 -7.762 1.00 32.04 C ATOM 563 O ASP A 38 13.239 -16.782 -7.336 1.00 55.21 O ATOM 564 CB ASP A 38 15.411 -14.547 -8.309 1.00 73.44 C ATOM 565 CG ASP A 38 16.517 -14.817 -7.294 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.490 -15.520 -7.637 1.00 12.15 O ATOM 567 OD2 ASP A 38 16.414 -14.330 -6.146 1.00 71.03 O ATOM 0 H ASP A 38 13.120 -14.693 -9.433 1.00 62.40 H new ATOM 0 HA ASP A 38 15.549 -16.321 -9.507 1.00 71.51 H new ATOM 0 HB2 ASP A 38 15.813 -13.944 -9.123 1.00 73.44 H new ATOM 0 HB3 ASP A 38 14.626 -13.959 -7.834 1.00 73.44 H new ATOM 572 N VAL A 39 15.353 -17.560 -7.294 1.00 54.22 N ATOM 573 CA VAL A 39 15.103 -18.583 -6.278 1.00 43.22 C ATOM 574 C VAL A 39 14.814 -17.945 -4.912 1.00 15.13 C ATOM 575 O VAL A 39 15.671 -17.256 -4.353 1.00 15.20 O ATOM 576 CB VAL A 39 16.311 -19.550 -6.152 1.00 24.11 C ATOM 577 CG1 VAL A 39 16.046 -20.628 -5.097 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.636 -20.183 -7.505 1.00 12.12 C ATOM 0 H VAL A 39 16.324 -17.510 -7.604 1.00 54.22 H new ATOM 0 HA VAL A 39 14.228 -19.149 -6.596 1.00 43.22 H new ATOM 0 HB VAL A 39 17.175 -18.971 -5.827 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.908 -21.291 -5.030 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.875 -20.156 -4.129 1.00 4.21 H new ATOM 0 HG13 VAL A 39 15.166 -21.205 -5.380 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.485 -20.858 -7.397 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.771 -20.743 -7.862 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.883 -19.401 -8.223 1.00 12.12 H new ATOM 588 N PRO A 40 13.599 -18.156 -4.364 1.00 15.15 N ATOM 589 CA PRO A 40 13.218 -17.612 -3.054 1.00 14.42 C ATOM 590 C PRO A 40 13.976 -18.296 -1.910 1.00 75.04 C ATOM 591 O PRO A 40 14.059 -19.529 -1.851 1.00 54.23 O ATOM 592 CB PRO A 40 11.710 -17.893 -2.971 1.00 2.52 C ATOM 593 CG PRO A 40 11.487 -19.061 -3.873 1.00 3.34 C ATOM 594 CD PRO A 40 12.505 -18.939 -4.977 1.00 13.40 C ATOM 0 HA PRO A 40 13.459 -16.554 -2.957 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.406 -18.119 -1.949 1.00 2.52 H new ATOM 0 HB3 PRO A 40 11.129 -17.029 -3.293 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.610 -19.999 -3.332 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.474 -19.055 -4.275 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.852 -19.917 -5.311 1.00 13.40 H new ATOM 0 HD3 PRO A 40 12.091 -18.433 -5.849 1.00 13.40 H new ATOM 602 N ALA A 41 14.527 -17.486 -1.007 1.00 33.41 N ATOM 603 CA ALA A 41 15.315 -17.997 0.110 1.00 52.11 C ATOM 604 C ALA A 41 14.497 -18.988 0.940 1.00 43.14 C ATOM 605 O ALA A 41 13.377 -18.689 1.363 1.00 23.12 O ATOM 606 CB ALA A 41 15.809 -16.844 0.980 1.00 52.40 C ATOM 0 H ALA A 41 14.441 -16.470 -1.029 1.00 33.41 H new ATOM 0 HA ALA A 41 16.181 -18.525 -0.290 1.00 52.11 H new ATOM 0 HB1 ALA A 41 16.395 -17.239 1.809 1.00 52.40 H new ATOM 0 HB2 ALA A 41 16.430 -16.177 0.382 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.955 -16.291 1.371 1.00 52.40 H new ATOM 612 N GLY A 42 15.071 -20.164 1.165 1.00 10.21 N ATOM 613 CA GLY A 42 14.386 -21.223 1.882 1.00 25.41 C ATOM 614 C GLY A 42 13.975 -22.347 0.955 1.00 61.12 C ATOM 615 O GLY A 42 13.891 -23.509 1.368 1.00 34.40 O ATOM 0 H GLY A 42 16.013 -20.405 0.858 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.037 -21.615 2.663 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.503 -20.817 2.376 1.00 25.41 H new ATOM 619 N TRP A 43 13.741 -22.003 -0.309 1.00 42.44 N ATOM 620 CA TRP A 43 13.357 -22.985 -1.319 1.00 35.33 C ATOM 621 C TRP A 43 14.585 -23.410 -2.114 1.00 5.14 C ATOM 622 O TRP A 43 15.008 -22.725 -3.044 1.00 44.43 O ATOM 623 CB TRP A 43 12.282 -22.412 -2.254 1.00 0.31 C ATOM 624 CG TRP A 43 10.994 -22.081 -1.555 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.726 -20.970 -0.803 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.796 -22.868 -1.546 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.442 -21.025 -0.323 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.850 -22.176 -0.765 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.429 -24.093 -2.119 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.566 -22.663 -0.547 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.150 -24.573 -1.899 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.233 -23.859 -1.118 1.00 1.41 C ATOM 0 H TRP A 43 13.811 -21.047 -0.659 1.00 42.44 H new ATOM 0 HA TRP A 43 12.937 -23.858 -0.819 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.669 -21.512 -2.731 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.081 -23.132 -3.048 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.423 -20.167 -0.615 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.000 -20.321 0.268 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.131 -24.652 -2.721 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.856 -22.114 0.054 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 7.854 -25.515 -2.337 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.243 -24.262 -0.964 1.00 1.41 H new ATOM 643 N ARG A 44 15.162 -24.536 -1.725 1.00 11.32 N ATOM 644 CA ARG A 44 16.406 -25.011 -2.322 1.00 5.43 C ATOM 645 C ARG A 44 16.119 -25.848 -3.566 1.00 3.31 C ATOM 646 O ARG A 44 15.138 -26.590 -3.619 1.00 13.14 O ATOM 647 CB ARG A 44 17.208 -25.806 -1.285 1.00 25.21 C ATOM 648 CG ARG A 44 16.494 -27.050 -0.763 1.00 12.21 C ATOM 649 CD ARG A 44 16.930 -27.414 0.653 1.00 42.25 C ATOM 650 NE ARG A 44 16.623 -26.345 1.610 1.00 33.10 N ATOM 651 CZ ARG A 44 16.155 -26.550 2.845 1.00 75.23 C ATOM 652 NH1 ARG A 44 15.941 -27.784 3.288 1.00 51.22 N ATOM 653 NH2 ARG A 44 15.903 -25.521 3.640 1.00 70.20 N ATOM 0 H ARG A 44 14.789 -25.143 -0.995 1.00 11.32 H new ATOM 0 HA ARG A 44 17.004 -24.155 -2.635 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.158 -26.105 -1.728 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.440 -25.154 -0.443 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.417 -26.882 -0.778 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.695 -27.889 -1.430 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.431 -28.333 0.962 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.001 -27.614 0.663 1.00 42.25 H new ATOM 0 HE ARG A 44 16.777 -25.381 1.313 1.00 33.10 H new ATOM 0 HH11 ARG A 44 16.134 -28.583 2.684 1.00 51.22 H new ATOM 0 HH12 ARG A 44 15.584 -27.932 4.232 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.066 -24.570 3.310 1.00 70.20 H new ATOM 0 HH22 ARG A 44 15.546 -25.680 4.582 1.00 70.20 H new ATOM 667 N VAL A 45 16.978 -25.710 -4.568 1.00 33.52 N ATOM 668 CA VAL A 45 16.788 -26.385 -5.848 1.00 3.11 C ATOM 669 C VAL A 45 17.046 -27.885 -5.716 1.00 0.20 C ATOM 670 O VAL A 45 18.076 -28.299 -5.179 1.00 14.01 O ATOM 671 CB VAL A 45 17.732 -25.813 -6.935 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.434 -26.442 -8.295 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.635 -24.288 -7.012 1.00 40.23 C ATOM 0 H VAL A 45 17.818 -25.134 -4.519 1.00 33.52 H new ATOM 0 HA VAL A 45 15.754 -26.214 -6.146 1.00 3.11 H new ATOM 0 HB VAL A 45 18.754 -26.067 -6.654 1.00 42.52 H new ATOM 0 HG11 VAL A 45 18.108 -26.026 -9.044 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.578 -27.521 -8.236 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.403 -26.228 -8.577 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.310 -23.919 -7.784 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.612 -24.000 -7.256 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.914 -23.857 -6.051 1.00 40.23 H new ATOM 683 N VAL A 46 16.102 -28.689 -6.194 1.00 33.24 N ATOM 684 CA VAL A 46 16.265 -30.139 -6.227 1.00 13.35 C ATOM 685 C VAL A 46 16.503 -30.599 -7.661 1.00 21.32 C ATOM 686 O VAL A 46 17.267 -31.536 -7.913 1.00 22.43 O ATOM 687 CB VAL A 46 15.030 -30.874 -5.637 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.563 -30.185 -4.368 1.00 54.42 C ATOM 689 CG2 VAL A 46 13.882 -30.972 -6.641 1.00 11.10 C ATOM 0 H VAL A 46 15.211 -28.359 -6.566 1.00 33.24 H new ATOM 0 HA VAL A 46 17.127 -30.390 -5.609 1.00 13.35 H new ATOM 0 HB VAL A 46 15.341 -31.892 -5.401 1.00 43.02 H new ATOM 0 HG11 VAL A 46 13.697 -30.711 -3.966 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.367 -30.194 -3.632 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.289 -29.154 -4.593 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.042 -31.494 -6.183 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.570 -29.970 -6.936 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.214 -31.522 -7.521 1.00 11.10 H new ATOM 699 N PHE A 47 15.852 -29.916 -8.600 1.00 63.21 N ATOM 700 CA PHE A 47 15.980 -30.230 -10.018 1.00 72.55 C ATOM 701 C PHE A 47 16.179 -28.932 -10.789 1.00 11.21 C ATOM 702 O PHE A 47 15.455 -27.966 -10.556 1.00 10.30 O ATOM 703 CB PHE A 47 14.717 -30.962 -10.509 1.00 21.25 C ATOM 704 CG PHE A 47 14.916 -31.797 -11.756 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.427 -31.243 -12.923 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.587 -33.144 -11.753 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.607 -32.017 -14.054 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.763 -33.920 -12.882 1.00 61.52 C ATOM 709 CZ PHE A 47 15.273 -33.357 -14.033 1.00 51.14 C ATOM 0 H PHE A 47 15.226 -29.136 -8.400 1.00 63.21 H new ATOM 0 HA PHE A 47 16.837 -30.883 -10.181 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.354 -31.608 -9.710 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.938 -30.225 -10.702 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.687 -30.195 -12.947 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.188 -33.593 -10.855 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.009 -31.574 -14.954 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.501 -34.968 -12.863 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.411 -33.963 -14.916 1.00 51.14 H new ATOM 719 N GLY A 48 17.159 -28.913 -11.687 1.00 65.51 N ATOM 720 CA GLY A 48 17.447 -27.714 -12.456 1.00 3.32 C ATOM 721 C GLY A 48 16.408 -27.446 -13.531 1.00 73.14 C ATOM 722 O GLY A 48 15.463 -28.221 -13.697 1.00 32.53 O ATOM 0 H GLY A 48 17.761 -29.709 -11.897 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.497 -26.858 -11.783 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.428 -27.812 -12.921 1.00 3.32 H new ATOM 726 N GLU A 49 16.578 -26.339 -14.254 1.00 43.12 N ATOM 727 CA GLU A 49 15.664 -25.962 -15.333 1.00 43.14 C ATOM 728 C GLU A 49 15.537 -27.088 -16.362 1.00 60.45 C ATOM 729 O GLU A 49 16.520 -27.478 -16.998 1.00 2.22 O ATOM 730 CB GLU A 49 16.143 -24.664 -16.002 1.00 51.44 C ATOM 731 CG GLU A 49 17.624 -24.670 -16.368 1.00 44.04 C ATOM 732 CD GLU A 49 18.097 -23.350 -16.957 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.170 -22.354 -16.208 1.00 63.23 O ATOM 734 OE2 GLU A 49 18.408 -23.301 -18.166 1.00 54.24 O ATOM 0 H GLU A 49 17.346 -25.683 -14.111 1.00 43.12 H new ATOM 0 HA GLU A 49 14.677 -25.790 -14.904 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.556 -24.493 -16.904 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.947 -23.827 -15.332 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.211 -24.895 -15.478 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.812 -25.469 -17.085 1.00 44.04 H new ATOM 741 N ALA A 50 14.326 -27.614 -16.500 1.00 15.04 N ATOM 742 CA ALA A 50 14.051 -28.724 -17.409 1.00 15.21 C ATOM 743 C ALA A 50 12.641 -28.605 -17.980 1.00 3.12 C ATOM 744 O ALA A 50 11.847 -27.791 -17.507 1.00 24.11 O ATOM 745 CB ALA A 50 14.227 -30.056 -16.685 1.00 15.15 C ATOM 0 H ALA A 50 13.508 -27.285 -15.987 1.00 15.04 H new ATOM 0 HA ALA A 50 14.761 -28.684 -18.235 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.019 -30.875 -17.374 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.251 -30.140 -16.321 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.537 -30.106 -15.843 1.00 15.15 H new ATOM 751 N SER A 51 12.354 -29.386 -19.020 1.00 24.24 N ATOM 752 CA SER A 51 11.025 -29.423 -19.619 1.00 52.43 C ATOM 753 C SER A 51 9.952 -29.724 -18.561 1.00 62.51 C ATOM 754 O SER A 51 10.133 -30.598 -17.707 1.00 55.12 O ATOM 755 CB SER A 51 11.007 -30.461 -20.750 1.00 22.31 C ATOM 756 OG SER A 51 11.815 -31.584 -20.424 1.00 22.35 O ATOM 0 H SER A 51 13.031 -30.005 -19.466 1.00 24.24 H new ATOM 0 HA SER A 51 10.792 -28.444 -20.038 1.00 52.43 H new ATOM 0 HB2 SER A 51 9.983 -30.786 -20.933 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.367 -30.005 -21.672 1.00 22.31 H new ATOM 0 HG SER A 51 11.786 -32.232 -21.159 1.00 22.35 H new ATOM 762 N ARG A 52 8.839 -28.997 -18.652 1.00 22.34 N ATOM 763 CA ARG A 52 7.775 -29.014 -17.645 1.00 33.32 C ATOM 764 C ARG A 52 7.362 -30.443 -17.279 1.00 54.14 C ATOM 765 O ARG A 52 7.190 -30.760 -16.100 1.00 52.31 O ATOM 766 CB ARG A 52 6.568 -28.208 -18.169 1.00 3.52 C ATOM 767 CG ARG A 52 5.471 -27.915 -17.136 1.00 42.23 C ATOM 768 CD ARG A 52 4.506 -29.081 -16.950 1.00 23.53 C ATOM 769 NE ARG A 52 3.398 -28.745 -16.046 1.00 22.00 N ATOM 770 CZ ARG A 52 2.301 -28.074 -16.411 1.00 21.21 C ATOM 771 NH1 ARG A 52 2.153 -27.661 -17.662 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.352 -27.813 -15.521 1.00 1.50 N ATOM 0 H ARG A 52 8.647 -28.372 -19.435 1.00 22.34 H new ATOM 0 HA ARG A 52 8.152 -28.552 -16.733 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.931 -27.260 -18.566 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.123 -28.753 -19.001 1.00 3.52 H new ATOM 0 HG2 ARG A 52 5.934 -27.677 -16.179 1.00 42.23 H new ATOM 0 HG3 ARG A 52 4.912 -27.033 -17.447 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.105 -29.377 -17.919 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.048 -29.940 -16.554 1.00 23.53 H new ATOM 0 HE ARG A 52 3.471 -29.044 -15.074 1.00 22.00 H new ATOM 0 HH11 ARG A 52 2.879 -27.855 -18.352 1.00 61.40 H new ATOM 0 HH12 ARG A 52 1.314 -27.149 -17.934 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.459 -28.125 -14.556 1.00 1.50 H new ATOM 0 HH22 ARG A 52 0.516 -27.301 -15.802 1.00 1.50 H new ATOM 786 N ALA A 53 7.209 -31.298 -18.283 1.00 30.50 N ATOM 787 CA ALA A 53 6.769 -32.678 -18.059 1.00 22.15 C ATOM 788 C ALA A 53 7.757 -33.446 -17.178 1.00 62.54 C ATOM 789 O ALA A 53 7.353 -34.208 -16.293 1.00 54.12 O ATOM 790 CB ALA A 53 6.565 -33.395 -19.389 1.00 32.44 C ATOM 0 H ALA A 53 7.382 -31.065 -19.261 1.00 30.50 H new ATOM 0 HA ALA A 53 5.816 -32.642 -17.531 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.238 -34.418 -19.204 1.00 32.44 H new ATOM 0 HB2 ALA A 53 5.807 -32.872 -19.972 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.504 -33.408 -19.943 1.00 32.44 H new ATOM 796 N SER A 54 9.047 -33.232 -17.417 1.00 73.43 N ATOM 797 CA SER A 54 10.092 -33.875 -16.630 1.00 14.52 C ATOM 798 C SER A 54 10.030 -33.374 -15.186 1.00 44.42 C ATOM 799 O SER A 54 10.136 -34.152 -14.228 1.00 24.13 O ATOM 800 CB SER A 54 11.459 -33.569 -17.254 1.00 35.32 C ATOM 801 OG SER A 54 11.430 -33.780 -18.658 1.00 32.13 O ATOM 0 H SER A 54 9.394 -32.616 -18.152 1.00 73.43 H new ATOM 0 HA SER A 54 9.943 -34.955 -16.627 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.738 -32.537 -17.042 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.221 -34.204 -16.802 1.00 35.32 H new ATOM 0 HG SER A 54 11.576 -32.928 -19.120 1.00 32.13 H new ATOM 807 N CYS A 55 9.828 -32.066 -15.052 1.00 64.42 N ATOM 808 CA CYS A 55 9.686 -31.424 -13.751 1.00 0.12 C ATOM 809 C CYS A 55 8.544 -32.061 -12.962 1.00 61.34 C ATOM 810 O CYS A 55 8.727 -32.484 -11.821 1.00 2.11 O ATOM 811 CB CYS A 55 9.423 -29.929 -13.945 1.00 24.25 C ATOM 812 SG CYS A 55 10.639 -29.104 -14.993 1.00 34.22 S ATOM 0 H CYS A 55 9.758 -31.424 -15.841 1.00 64.42 H new ATOM 0 HA CYS A 55 10.609 -31.558 -13.187 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.433 -29.798 -14.381 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.409 -29.443 -12.970 1.00 24.25 H new ATOM 0 HG CYS A 55 11.188 -28.127 -14.334 1.00 34.22 H new ATOM 818 N VAL A 56 7.375 -32.148 -13.594 1.00 30.54 N ATOM 819 CA VAL A 56 6.195 -32.727 -12.961 1.00 40.14 C ATOM 820 C VAL A 56 6.442 -34.185 -12.592 1.00 14.44 C ATOM 821 O VAL A 56 6.020 -34.646 -11.529 1.00 25.45 O ATOM 822 CB VAL A 56 4.953 -32.624 -13.878 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.748 -33.345 -13.268 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.622 -31.160 -14.152 1.00 22.04 C ATOM 0 H VAL A 56 7.221 -31.823 -14.548 1.00 30.54 H new ATOM 0 HA VAL A 56 6.000 -32.156 -12.053 1.00 40.14 H new ATOM 0 HB VAL A 56 5.187 -33.115 -14.822 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.892 -33.254 -13.937 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.988 -34.399 -13.127 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.505 -32.896 -12.305 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.746 -31.100 -14.798 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.414 -30.652 -13.211 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.469 -30.681 -14.643 1.00 22.04 H new ATOM 834 N GLU A 57 7.133 -34.899 -13.474 1.00 20.53 N ATOM 835 CA GLU A 57 7.469 -36.299 -13.240 1.00 63.13 C ATOM 836 C GLU A 57 8.272 -36.434 -11.945 1.00 50.11 C ATOM 837 O GLU A 57 7.973 -37.279 -11.096 1.00 23.30 O ATOM 838 CB GLU A 57 8.275 -36.856 -14.423 1.00 41.24 C ATOM 839 CG GLU A 57 8.398 -38.375 -14.421 1.00 22.23 C ATOM 840 CD GLU A 57 7.047 -39.064 -14.544 1.00 72.21 C ATOM 841 OE1 GLU A 57 6.369 -38.868 -15.575 1.00 62.23 O ATOM 842 OE2 GLU A 57 6.651 -39.792 -13.610 1.00 2.33 O ATOM 0 H GLU A 57 7.473 -34.529 -14.362 1.00 20.53 H new ATOM 0 HA GLU A 57 6.547 -36.872 -13.145 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.803 -36.540 -15.353 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.274 -36.420 -14.408 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.039 -38.686 -15.246 1.00 22.23 H new ATOM 0 HG3 GLU A 57 8.885 -38.697 -13.500 1.00 22.23 H new ATOM 849 N TYR A 58 9.284 -35.580 -11.792 1.00 31.40 N ATOM 850 CA TYR A 58 10.130 -35.616 -10.604 1.00 21.01 C ATOM 851 C TYR A 58 9.328 -35.223 -9.359 1.00 34.14 C ATOM 852 O TYR A 58 9.423 -35.880 -8.315 1.00 14.54 O ATOM 853 CB TYR A 58 11.345 -34.696 -10.767 1.00 21.12 C ATOM 854 CG TYR A 58 12.352 -34.840 -9.640 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.329 -35.833 -9.674 1.00 72.45 C ATOM 856 CD2 TYR A 58 12.314 -34.000 -8.529 1.00 60.21 C ATOM 857 CE1 TYR A 58 14.236 -35.978 -8.643 1.00 61.43 C ATOM 858 CE2 TYR A 58 13.217 -34.144 -7.495 1.00 50.22 C ATOM 859 CZ TYR A 58 14.174 -35.133 -7.557 1.00 32.20 C ATOM 860 OH TYR A 58 15.068 -35.283 -6.527 1.00 3.54 O ATOM 0 H TYR A 58 9.535 -34.861 -12.471 1.00 31.40 H new ATOM 0 HA TYR A 58 10.490 -36.637 -10.479 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.835 -34.915 -11.715 1.00 21.12 H new ATOM 0 HB3 TYR A 58 11.007 -33.661 -10.815 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.378 -36.501 -10.521 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.566 -33.223 -8.476 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.990 -36.750 -8.688 1.00 61.43 H new ATOM 0 HE2 TYR A 58 13.173 -33.484 -6.641 1.00 50.22 H new ATOM 0 HH TYR A 58 14.891 -34.608 -5.839 1.00 3.54 H new ATOM 870 N VAL A 59 8.551 -34.142 -9.474 1.00 73.44 N ATOM 871 CA VAL A 59 7.673 -33.694 -8.388 1.00 43.10 C ATOM 872 C VAL A 59 6.762 -34.831 -7.925 1.00 65.21 C ATOM 873 O VAL A 59 6.537 -35.006 -6.726 1.00 73.20 O ATOM 874 CB VAL A 59 6.796 -32.483 -8.813 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.825 -32.089 -7.697 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.668 -31.293 -9.209 1.00 61.22 C ATOM 0 H VAL A 59 8.512 -33.559 -10.310 1.00 73.44 H new ATOM 0 HA VAL A 59 8.320 -33.383 -7.568 1.00 43.10 H new ATOM 0 HB VAL A 59 6.211 -32.784 -9.682 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.224 -31.239 -8.021 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.171 -32.931 -7.470 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.388 -31.816 -6.805 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.032 -30.458 -9.503 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.287 -30.998 -8.362 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.308 -31.573 -10.046 1.00 61.22 H new