USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 374 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 54 SER OG : rot 180:sc= 0.0393 USER MOD Set 1.2: A 58 GLN : amide:sc= 0.0393 X(o=0.079,f=-0.25) USER MOD Set 2.1: A 41 TYR OH : rot 150:sc= 0.891 USER MOD Set 2.2: A 45 LYS NZ :NH3+ -167:sc= 1.02 (180deg=-0.112) USER MOD Single : A 18 THR OG1 : rot -61:sc= 0.617 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.0086) USER MOD Single : A 29 CYS SG : rot 90:sc= 0.0267 USER MOD Single : A 30 GLN : amide:sc= 0.334 X(o=0.33,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -164:sc= -0.0795 (180deg=-0.402) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0573) USER MOD Single : A 38 THR OG1 : rot 154:sc= 1.15 USER MOD Single : A 48 LYS NZ :NH3+ -133:sc= 2.35 (180deg=-1.09) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 51 ASN : amide:sc= -0.235 K(o=-0.23,f=-3.5!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.0165 F(o=-1,f=-0.016) USER MOD Single : A 59 GLN : amide:sc= -0.255 K(o=-0.26,f=-5.1!) USER MOD Single : A 61 MET CE :methyl -126:sc= -0.112 (180deg=-1.54!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.251 8.595 0.282 1.00 51.33 N ATOM 285 CA TRP A 17 7.006 7.180 0.658 1.00 52.14 C ATOM 286 C TRP A 17 8.122 6.683 1.602 1.00 0.50 C ATOM 287 O TRP A 17 9.307 6.697 1.236 1.00 23.12 O ATOM 288 CB TRP A 17 6.935 6.276 -0.605 1.00 65.04 C ATOM 289 CG TRP A 17 5.669 6.448 -1.418 1.00 11.44 C ATOM 290 CD1 TRP A 17 5.512 7.115 -2.598 1.00 12.53 C ATOM 291 CD2 TRP A 17 4.378 5.939 -1.079 1.00 64.52 C ATOM 292 NE1 TRP A 17 4.209 7.027 -3.024 1.00 54.55 N ATOM 293 CE2 TRP A 17 3.491 6.312 -2.102 1.00 64.41 C ATOM 294 CE3 TRP A 17 3.896 5.194 -0.010 1.00 14.21 C ATOM 295 CZ2 TRP A 17 2.145 5.963 -2.082 1.00 60.43 C ATOM 296 CZ3 TRP A 17 2.565 4.850 0.018 1.00 0.15 C ATOM 297 CH2 TRP A 17 1.699 5.227 -1.018 1.00 14.34 C ATOM 0 HA TRP A 17 6.048 7.123 1.175 1.00 52.14 H new ATOM 0 HB2 TRP A 17 7.794 6.490 -1.241 1.00 65.04 H new ATOM 0 HB3 TRP A 17 7.018 5.234 -0.298 1.00 65.04 H new ATOM 0 HD1 TRP A 17 6.299 7.637 -3.122 1.00 12.53 H new ATOM 0 HE1 TRP A 17 3.837 7.428 -3.885 1.00 54.55 H new ATOM 0 HE3 TRP A 17 4.557 4.889 0.788 1.00 14.21 H new ATOM 0 HZ2 TRP A 17 1.477 6.262 -2.876 1.00 60.43 H new ATOM 0 HZ3 TRP A 17 2.181 4.280 0.851 1.00 0.15 H new ATOM 0 HH2 TRP A 17 0.661 4.931 -0.976 1.00 14.34 H new ATOM 308 N THR A 18 7.737 6.255 2.813 1.00 51.41 N ATOM 309 CA THR A 18 8.685 5.731 3.830 1.00 12.34 C ATOM 310 C THR A 18 8.548 4.203 3.933 1.00 65.35 C ATOM 311 O THR A 18 7.583 3.620 3.443 1.00 15.32 O ATOM 312 CB THR A 18 8.441 6.351 5.255 1.00 41.05 C ATOM 313 OG1 THR A 18 7.218 5.839 5.829 1.00 1.33 O ATOM 314 CG2 THR A 18 8.370 7.885 5.208 1.00 22.35 C ATOM 0 H THR A 18 6.765 6.259 3.123 1.00 51.41 H new ATOM 0 HA THR A 18 9.686 6.011 3.503 1.00 12.34 H new ATOM 0 HB THR A 18 9.290 6.063 5.875 1.00 41.05 H new ATOM 0 HG1 THR A 18 6.460 6.087 5.259 1.00 1.33 H new ATOM 0 HG21 THR A 18 8.200 8.272 6.213 1.00 22.35 H new ATOM 0 HG22 THR A 18 9.308 8.281 4.820 1.00 22.35 H new ATOM 0 HG23 THR A 18 7.551 8.192 4.558 1.00 22.35 H new ATOM 322 N ARG A 19 9.520 3.572 4.604 1.00 63.22 N ATOM 323 CA ARG A 19 9.501 2.120 4.877 1.00 72.52 C ATOM 324 C ARG A 19 8.326 1.706 5.803 1.00 5.13 C ATOM 325 O ARG A 19 7.948 0.534 5.848 1.00 62.34 O ATOM 326 CB ARG A 19 10.887 1.674 5.432 1.00 25.21 C ATOM 327 CG ARG A 19 11.413 2.394 6.710 1.00 4.52 C ATOM 328 CD ARG A 19 10.846 1.811 8.017 1.00 74.12 C ATOM 329 NE ARG A 19 11.025 0.349 8.078 1.00 24.15 N ATOM 330 CZ ARG A 19 10.354 -0.476 8.847 1.00 32.14 C ATOM 331 NH1 ARG A 19 9.448 -0.054 9.672 1.00 45.32 N ATOM 332 NH2 ARG A 19 10.592 -1.733 8.773 1.00 33.23 N ATOM 0 H ARG A 19 10.342 4.048 4.974 1.00 63.22 H new ATOM 0 HA ARG A 19 9.323 1.595 3.939 1.00 72.52 H new ATOM 0 HB2 ARG A 19 10.837 0.606 5.644 1.00 25.21 H new ATOM 0 HB3 ARG A 19 11.625 1.808 4.642 1.00 25.21 H new ATOM 0 HG2 ARG A 19 12.501 2.328 6.733 1.00 4.52 H new ATOM 0 HG3 ARG A 19 11.159 3.452 6.652 1.00 4.52 H new ATOM 0 HD2 ARG A 19 11.342 2.275 8.869 1.00 74.12 H new ATOM 0 HD3 ARG A 19 9.786 2.053 8.095 1.00 74.12 H new ATOM 0 HE ARG A 19 11.734 -0.058 7.468 1.00 24.15 H new ATOM 0 HH11 ARG A 19 9.241 0.943 9.736 1.00 45.32 H new ATOM 0 HH12 ARG A 19 8.942 -0.719 10.258 1.00 45.32 H new ATOM 0 HH21 ARG A 19 11.296 -2.081 8.122 1.00 33.23 H new ATOM 0 HH22 ARG A 19 10.078 -2.385 9.365 1.00 33.23 H new ATOM 346 N ASN A 20 7.782 2.681 6.557 1.00 40.33 N ATOM 347 CA ASN A 20 6.574 2.495 7.391 1.00 51.42 C ATOM 348 C ASN A 20 5.312 2.408 6.509 1.00 44.14 C ATOM 349 O ASN A 20 4.452 1.558 6.738 1.00 63.41 O ATOM 350 CB ASN A 20 6.453 3.650 8.408 1.00 31.20 C ATOM 351 CG ASN A 20 7.625 3.664 9.375 1.00 35.14 C ATOM 352 OD1 ASN A 20 8.657 4.272 9.113 1.00 5.42 O ATOM 353 ND2 ASN A 20 7.496 2.958 10.482 1.00 42.53 N ATOM 0 H ASN A 20 8.168 3.624 6.606 1.00 40.33 H new ATOM 0 HA ASN A 20 6.666 1.557 7.938 1.00 51.42 H new ATOM 0 HB2 ASN A 20 6.406 4.601 7.877 1.00 31.20 H new ATOM 0 HB3 ASN A 20 5.521 3.550 8.965 1.00 31.20 H new ATOM 0 HD21 ASN A 20 8.267 2.907 11.147 1.00 42.53 H new ATOM 0 HD22 ASN A 20 6.625 2.463 10.672 1.00 42.53 H new ATOM 360 N ASP A 21 5.221 3.299 5.491 1.00 63.52 N ATOM 361 CA ASP A 21 4.158 3.233 4.452 1.00 2.35 C ATOM 362 C ASP A 21 4.188 1.868 3.718 1.00 4.44 C ATOM 363 O ASP A 21 3.145 1.249 3.498 1.00 74.13 O ATOM 364 CB ASP A 21 4.317 4.373 3.412 1.00 5.05 C ATOM 365 CG ASP A 21 4.027 5.766 3.983 1.00 33.15 C ATOM 366 OD1 ASP A 21 2.860 6.047 4.308 1.00 43.42 O ATOM 367 OD2 ASP A 21 4.949 6.598 4.084 1.00 51.13 O ATOM 0 H ASP A 21 5.872 4.074 5.366 1.00 63.52 H new ATOM 0 HA ASP A 21 3.202 3.349 4.962 1.00 2.35 H new ATOM 0 HB2 ASP A 21 5.333 4.355 3.017 1.00 5.05 H new ATOM 0 HB3 ASP A 21 3.646 4.186 2.574 1.00 5.05 H new ATOM 372 N ASP A 22 5.412 1.435 3.353 1.00 73.21 N ATOM 373 CA ASP A 22 5.673 0.124 2.708 1.00 54.04 C ATOM 374 C ASP A 22 5.144 -1.047 3.569 1.00 22.12 C ATOM 375 O ASP A 22 4.362 -1.877 3.094 1.00 4.32 O ATOM 376 CB ASP A 22 7.198 -0.046 2.468 1.00 31.51 C ATOM 377 CG ASP A 22 7.831 1.038 1.575 1.00 61.42 C ATOM 378 OD1 ASP A 22 7.105 1.836 0.944 1.00 13.55 O ATOM 379 OD2 ASP A 22 9.080 1.076 1.480 1.00 22.34 O ATOM 0 H ASP A 22 6.257 1.988 3.497 1.00 73.21 H new ATOM 0 HA ASP A 22 5.144 0.105 1.755 1.00 54.04 H new ATOM 0 HB2 ASP A 22 7.706 -0.046 3.432 1.00 31.51 H new ATOM 0 HB3 ASP A 22 7.375 -1.021 2.014 1.00 31.51 H new ATOM 384 N ARG A 23 5.566 -1.067 4.849 1.00 1.13 N ATOM 385 CA ARG A 23 5.166 -2.099 5.836 1.00 74.15 C ATOM 386 C ARG A 23 3.622 -2.197 5.968 1.00 12.10 C ATOM 387 O ARG A 23 3.064 -3.298 5.904 1.00 0.35 O ATOM 388 CB ARG A 23 5.837 -1.805 7.221 1.00 2.31 C ATOM 389 CG ARG A 23 5.303 -2.617 8.437 1.00 52.51 C ATOM 390 CD ARG A 23 5.377 -4.152 8.261 1.00 71.44 C ATOM 391 NE ARG A 23 6.753 -4.663 8.127 1.00 62.24 N ATOM 392 CZ ARG A 23 7.071 -5.911 7.832 1.00 70.32 C ATOM 393 NH1 ARG A 23 6.157 -6.806 7.579 1.00 65.24 N ATOM 394 NH2 ARG A 23 8.310 -6.265 7.799 1.00 23.11 N ATOM 0 H ARG A 23 6.198 -0.365 5.233 1.00 1.13 H new ATOM 0 HA ARG A 23 5.516 -3.067 5.478 1.00 74.15 H new ATOM 0 HB2 ARG A 23 6.907 -1.993 7.129 1.00 2.31 H new ATOM 0 HB3 ARG A 23 5.717 -0.744 7.440 1.00 2.31 H new ATOM 0 HG2 ARG A 23 5.872 -2.337 9.324 1.00 52.51 H new ATOM 0 HG3 ARG A 23 4.267 -2.334 8.621 1.00 52.51 H new ATOM 0 HD2 ARG A 23 4.902 -4.631 9.117 1.00 71.44 H new ATOM 0 HD3 ARG A 23 4.805 -4.436 7.378 1.00 71.44 H new ATOM 0 HE ARG A 23 7.517 -4.003 8.273 1.00 62.24 H new ATOM 0 HH11 ARG A 23 5.170 -6.549 7.606 1.00 65.24 H new ATOM 0 HH12 ARG A 23 6.429 -7.763 7.354 1.00 65.24 H new ATOM 0 HH21 ARG A 23 9.041 -5.583 8.000 1.00 23.11 H new ATOM 0 HH22 ARG A 23 8.560 -7.228 7.572 1.00 23.11 H new ATOM 408 N VAL A 24 2.954 -1.040 6.114 1.00 54.12 N ATOM 409 CA VAL A 24 1.487 -0.976 6.307 1.00 72.42 C ATOM 410 C VAL A 24 0.709 -1.453 5.048 1.00 52.34 C ATOM 411 O VAL A 24 -0.239 -2.221 5.180 1.00 21.14 O ATOM 412 CB VAL A 24 1.033 0.468 6.746 1.00 53.50 C ATOM 413 CG1 VAL A 24 -0.513 0.604 6.829 1.00 52.15 C ATOM 414 CG2 VAL A 24 1.688 0.852 8.099 1.00 24.10 C ATOM 0 H VAL A 24 3.408 -0.127 6.102 1.00 54.12 H new ATOM 0 HA VAL A 24 1.241 -1.666 7.114 1.00 72.42 H new ATOM 0 HB VAL A 24 1.372 1.160 5.975 1.00 53.50 H new ATOM 0 HG11 VAL A 24 -0.773 1.617 7.135 1.00 52.15 H new ATOM 0 HG12 VAL A 24 -0.949 0.397 5.852 1.00 52.15 H new ATOM 0 HG13 VAL A 24 -0.902 -0.107 7.558 1.00 52.15 H new ATOM 0 HG21 VAL A 24 1.365 1.852 8.389 1.00 24.10 H new ATOM 0 HG22 VAL A 24 1.387 0.137 8.865 1.00 24.10 H new ATOM 0 HG23 VAL A 24 2.773 0.837 7.995 1.00 24.10 H new ATOM 424 N ILE A 25 1.129 -1.027 3.834 1.00 74.44 N ATOM 425 CA ILE A 25 0.502 -1.505 2.565 1.00 74.04 C ATOM 426 C ILE A 25 0.560 -3.053 2.459 1.00 30.42 C ATOM 427 O ILE A 25 -0.463 -3.717 2.280 1.00 11.43 O ATOM 428 CB ILE A 25 1.167 -0.861 1.284 1.00 3.02 C ATOM 429 CG1 ILE A 25 0.896 0.673 1.230 1.00 35.23 C ATOM 430 CG2 ILE A 25 0.679 -1.537 -0.024 1.00 74.00 C ATOM 431 CD1 ILE A 25 1.549 1.400 0.061 1.00 32.24 C ATOM 0 H ILE A 25 1.890 -0.361 3.700 1.00 74.44 H new ATOM 0 HA ILE A 25 -0.539 -1.185 2.600 1.00 74.04 H new ATOM 0 HB ILE A 25 2.241 -1.027 1.364 1.00 3.02 H new ATOM 0 HG12 ILE A 25 -0.181 0.835 1.184 1.00 35.23 H new ATOM 0 HG13 ILE A 25 1.247 1.122 2.159 1.00 35.23 H new ATOM 0 HG21 ILE A 25 1.161 -1.064 -0.880 1.00 74.00 H new ATOM 0 HG22 ILE A 25 0.935 -2.596 -0.003 1.00 74.00 H new ATOM 0 HG23 ILE A 25 -0.402 -1.426 -0.109 1.00 74.00 H new ATOM 0 HD11 ILE A 25 1.303 2.461 0.109 1.00 32.24 H new ATOM 0 HD12 ILE A 25 2.631 1.275 0.113 1.00 32.24 H new ATOM 0 HD13 ILE A 25 1.181 0.985 -0.877 1.00 32.24 H new ATOM 443 N LEU A 26 1.772 -3.597 2.617 1.00 11.23 N ATOM 444 CA LEU A 26 2.037 -5.047 2.542 1.00 65.05 C ATOM 445 C LEU A 26 1.264 -5.843 3.630 1.00 71.41 C ATOM 446 O LEU A 26 0.760 -6.938 3.372 1.00 54.24 O ATOM 447 CB LEU A 26 3.562 -5.281 2.678 1.00 12.52 C ATOM 448 CG LEU A 26 4.442 -4.608 1.585 1.00 52.31 C ATOM 449 CD1 LEU A 26 5.936 -4.711 1.944 1.00 74.41 C ATOM 450 CD2 LEU A 26 4.134 -5.184 0.184 1.00 3.21 C ATOM 0 H LEU A 26 2.607 -3.042 2.802 1.00 11.23 H new ATOM 0 HA LEU A 26 1.684 -5.414 1.578 1.00 65.05 H new ATOM 0 HB2 LEU A 26 3.883 -4.916 3.654 1.00 12.52 H new ATOM 0 HB3 LEU A 26 3.750 -6.354 2.662 1.00 12.52 H new ATOM 0 HG LEU A 26 4.192 -3.548 1.550 1.00 52.31 H new ATOM 0 HD11 LEU A 26 6.531 -4.234 1.165 1.00 74.41 H new ATOM 0 HD12 LEU A 26 6.117 -4.212 2.896 1.00 74.41 H new ATOM 0 HD13 LEU A 26 6.219 -5.760 2.025 1.00 74.41 H new ATOM 0 HD21 LEU A 26 4.765 -4.694 -0.558 1.00 3.21 H new ATOM 0 HD22 LEU A 26 4.334 -6.255 0.179 1.00 3.21 H new ATOM 0 HD23 LEU A 26 3.086 -5.010 -0.059 1.00 3.21 H new ATOM 462 N LEU A 27 1.153 -5.255 4.833 1.00 11.43 N ATOM 463 CA LEU A 27 0.516 -5.906 6.002 1.00 14.14 C ATOM 464 C LEU A 27 -1.028 -5.956 5.861 1.00 32.41 C ATOM 465 O LEU A 27 -1.624 -7.040 5.851 1.00 21.04 O ATOM 466 CB LEU A 27 0.933 -5.170 7.305 1.00 21.31 C ATOM 467 CG LEU A 27 0.475 -5.813 8.653 1.00 2.42 C ATOM 468 CD1 LEU A 27 0.986 -7.269 8.790 1.00 62.23 C ATOM 469 CD2 LEU A 27 0.917 -4.940 9.852 1.00 32.52 C ATOM 0 H LEU A 27 1.500 -4.316 5.028 1.00 11.43 H new ATOM 0 HA LEU A 27 0.864 -6.938 6.050 1.00 14.14 H new ATOM 0 HB2 LEU A 27 2.020 -5.091 7.318 1.00 21.31 H new ATOM 0 HB3 LEU A 27 0.540 -4.154 7.262 1.00 21.31 H new ATOM 0 HG LEU A 27 -0.614 -5.856 8.653 1.00 2.42 H new ATOM 0 HD11 LEU A 27 0.649 -7.685 9.739 1.00 62.23 H new ATOM 0 HD12 LEU A 27 0.594 -7.871 7.970 1.00 62.23 H new ATOM 0 HD13 LEU A 27 2.075 -7.277 8.757 1.00 62.23 H new ATOM 0 HD21 LEU A 27 0.588 -5.405 10.781 1.00 32.52 H new ATOM 0 HD22 LEU A 27 2.003 -4.850 9.856 1.00 32.52 H new ATOM 0 HD23 LEU A 27 0.471 -3.949 9.765 1.00 32.52 H new ATOM 481 N GLU A 28 -1.658 -4.778 5.710 1.00 72.32 N ATOM 482 CA GLU A 28 -3.138 -4.648 5.664 1.00 61.12 C ATOM 483 C GLU A 28 -3.744 -5.310 4.395 1.00 55.01 C ATOM 484 O GLU A 28 -4.920 -5.688 4.398 1.00 1.40 O ATOM 485 CB GLU A 28 -3.550 -3.152 5.754 1.00 74.13 C ATOM 486 CG GLU A 28 -2.844 -2.327 6.868 1.00 13.21 C ATOM 487 CD GLU A 28 -3.199 -2.716 8.314 1.00 45.14 C ATOM 488 OE1 GLU A 28 -2.763 -3.792 8.788 1.00 52.35 O ATOM 489 OE2 GLU A 28 -3.930 -1.953 8.989 1.00 33.21 O ATOM 0 H GLU A 28 -1.165 -3.890 5.616 1.00 72.32 H new ATOM 0 HA GLU A 28 -3.542 -5.180 6.526 1.00 61.12 H new ATOM 0 HB2 GLU A 28 -3.347 -2.679 4.793 1.00 74.13 H new ATOM 0 HB3 GLU A 28 -4.627 -3.099 5.915 1.00 74.13 H new ATOM 0 HG2 GLU A 28 -1.766 -2.425 6.739 1.00 13.21 H new ATOM 0 HG3 GLU A 28 -3.088 -1.274 6.724 1.00 13.21 H new ATOM 496 N CYS A 29 -2.932 -5.455 3.321 1.00 43.03 N ATOM 497 CA CYS A 29 -3.333 -6.209 2.096 1.00 73.23 C ATOM 498 C CYS A 29 -3.402 -7.735 2.358 1.00 72.20 C ATOM 499 O CYS A 29 -4.164 -8.444 1.711 1.00 53.31 O ATOM 500 CB CYS A 29 -2.392 -5.915 0.901 1.00 31.12 C ATOM 501 SG CYS A 29 -2.544 -4.239 0.235 1.00 72.14 S ATOM 0 H CYS A 29 -1.992 -5.061 3.273 1.00 43.03 H new ATOM 0 HA CYS A 29 -4.332 -5.861 1.834 1.00 73.23 H new ATOM 0 HB2 CYS A 29 -1.361 -6.077 1.216 1.00 31.12 H new ATOM 0 HB3 CYS A 29 -2.599 -6.631 0.105 1.00 31.12 H new ATOM 0 HG CYS A 29 -1.712 -3.451 0.849 1.00 72.14 H new ATOM 507 N GLN A 30 -2.580 -8.243 3.288 1.00 74.34 N ATOM 508 CA GLN A 30 -2.669 -9.657 3.738 1.00 63.30 C ATOM 509 C GLN A 30 -3.854 -9.866 4.729 1.00 54.14 C ATOM 510 O GLN A 30 -4.383 -10.975 4.852 1.00 74.32 O ATOM 511 CB GLN A 30 -1.328 -10.094 4.379 1.00 44.25 C ATOM 512 CG GLN A 30 -0.129 -10.062 3.408 1.00 64.13 C ATOM 513 CD GLN A 30 1.203 -10.412 4.079 1.00 21.35 C ATOM 514 OE1 GLN A 30 1.616 -11.568 4.121 1.00 12.24 O ATOM 515 NE2 GLN A 30 1.878 -9.416 4.623 1.00 43.40 N ATOM 0 H GLN A 30 -1.845 -7.705 3.747 1.00 74.34 H new ATOM 0 HA GLN A 30 -2.862 -10.282 2.866 1.00 63.30 H new ATOM 0 HB2 GLN A 30 -1.113 -9.444 5.227 1.00 44.25 H new ATOM 0 HB3 GLN A 30 -1.437 -11.105 4.772 1.00 44.25 H new ATOM 0 HG2 GLN A 30 -0.312 -10.762 2.592 1.00 64.13 H new ATOM 0 HG3 GLN A 30 -0.055 -9.069 2.965 1.00 64.13 H new ATOM 0 HE21 GLN A 30 1.512 -8.465 4.574 1.00 43.40 H new ATOM 0 HE22 GLN A 30 2.765 -9.598 5.092 1.00 43.40 H new ATOM 524 N LYS A 31 -4.249 -8.785 5.437 1.00 43.43 N ATOM 525 CA LYS A 31 -5.378 -8.803 6.405 1.00 42.11 C ATOM 526 C LYS A 31 -6.754 -8.795 5.681 1.00 31.04 C ATOM 527 O LYS A 31 -7.533 -9.748 5.797 1.00 42.33 O ATOM 528 CB LYS A 31 -5.257 -7.595 7.406 1.00 72.25 C ATOM 529 CG LYS A 31 -4.483 -7.844 8.738 1.00 10.24 C ATOM 530 CD LYS A 31 -2.937 -8.001 8.623 1.00 41.31 C ATOM 531 CE LYS A 31 -2.457 -9.389 8.152 1.00 52.03 C ATOM 532 NZ LYS A 31 -2.995 -10.491 8.994 1.00 24.35 N ATOM 0 H LYS A 31 -3.797 -7.874 5.357 1.00 43.43 H new ATOM 0 HA LYS A 31 -5.320 -9.731 6.973 1.00 42.11 H new ATOM 0 HB2 LYS A 31 -4.772 -6.771 6.883 1.00 72.25 H new ATOM 0 HB3 LYS A 31 -6.264 -7.264 7.658 1.00 72.25 H new ATOM 0 HG2 LYS A 31 -4.693 -7.016 9.415 1.00 10.24 H new ATOM 0 HG3 LYS A 31 -4.884 -8.745 9.203 1.00 10.24 H new ATOM 0 HD2 LYS A 31 -2.561 -7.248 7.930 1.00 41.31 H new ATOM 0 HD3 LYS A 31 -2.492 -7.790 9.595 1.00 41.31 H new ATOM 0 HE2 LYS A 31 -2.762 -9.544 7.117 1.00 52.03 H new ATOM 0 HE3 LYS A 31 -1.368 -9.419 8.171 1.00 52.03 H new ATOM 0 HZ1 LYS A 31 -2.448 -11.358 8.822 1.00 24.35 H new ATOM 0 HZ2 LYS A 31 -2.921 -10.229 9.998 1.00 24.35 H new ATOM 0 HZ3 LYS A 31 -3.993 -10.657 8.752 1.00 24.35 H new ATOM 546 N ARG A 32 -7.036 -7.712 4.927 1.00 14.10 N ATOM 547 CA ARG A 32 -8.355 -7.504 4.267 1.00 31.54 C ATOM 548 C ARG A 32 -8.390 -8.039 2.805 1.00 1.53 C ATOM 549 O ARG A 32 -9.441 -7.982 2.159 1.00 23.32 O ATOM 550 CB ARG A 32 -8.752 -5.991 4.270 1.00 63.20 C ATOM 551 CG ARG A 32 -8.968 -5.331 5.666 1.00 61.04 C ATOM 552 CD ARG A 32 -7.664 -4.883 6.352 1.00 71.52 C ATOM 553 NE ARG A 32 -7.905 -4.242 7.656 1.00 3.12 N ATOM 554 CZ ARG A 32 -6.981 -3.964 8.547 1.00 73.20 C ATOM 555 NH1 ARG A 32 -5.753 -4.340 8.384 1.00 71.11 N ATOM 556 NH2 ARG A 32 -7.308 -3.350 9.630 1.00 32.33 N ATOM 0 H ARG A 32 -6.368 -6.961 4.756 1.00 14.10 H new ATOM 0 HA ARG A 32 -9.076 -8.076 4.851 1.00 31.54 H new ATOM 0 HB2 ARG A 32 -7.976 -5.434 3.746 1.00 63.20 H new ATOM 0 HB3 ARG A 32 -9.670 -5.878 3.694 1.00 63.20 H new ATOM 0 HG2 ARG A 32 -9.622 -4.467 5.551 1.00 61.04 H new ATOM 0 HG3 ARG A 32 -9.485 -6.038 6.315 1.00 61.04 H new ATOM 0 HD2 ARG A 32 -7.014 -5.747 6.490 1.00 71.52 H new ATOM 0 HD3 ARG A 32 -7.135 -4.187 5.701 1.00 71.52 H new ATOM 0 HE ARG A 32 -8.867 -3.994 7.886 1.00 3.12 H new ATOM 0 HH11 ARG A 32 -5.486 -4.863 7.550 1.00 71.11 H new ATOM 0 HH12 ARG A 32 -5.052 -4.113 9.089 1.00 71.11 H new ATOM 0 HH21 ARG A 32 -8.279 -3.083 9.791 1.00 32.33 H new ATOM 0 HH22 ARG A 32 -6.596 -3.131 10.327 1.00 32.33 H new ATOM 570 N GLY A 33 -7.255 -8.558 2.294 1.00 11.44 N ATOM 571 CA GLY A 33 -7.140 -8.976 0.872 1.00 23.43 C ATOM 572 C GLY A 33 -6.588 -7.852 -0.035 1.00 65.30 C ATOM 573 O GLY A 33 -6.857 -6.684 0.231 1.00 30.11 O ATOM 0 H GLY A 33 -6.404 -8.699 2.839 1.00 11.44 H new ATOM 0 HA2 GLY A 33 -6.487 -9.846 0.805 1.00 23.43 H new ATOM 0 HA3 GLY A 33 -8.120 -9.284 0.507 1.00 23.43 H new ATOM 577 N PRO A 34 -5.789 -8.163 -1.111 1.00 31.02 N ATOM 578 CA PRO A 34 -5.178 -7.130 -2.011 1.00 42.41 C ATOM 579 C PRO A 34 -6.186 -6.525 -3.042 1.00 44.24 C ATOM 580 O PRO A 34 -5.847 -6.300 -4.209 1.00 40.32 O ATOM 581 CB PRO A 34 -4.020 -7.918 -2.715 1.00 1.24 C ATOM 582 CG PRO A 34 -3.974 -9.266 -2.044 1.00 3.42 C ATOM 583 CD PRO A 34 -5.369 -9.519 -1.522 1.00 64.52 C ATOM 0 HA PRO A 34 -4.837 -6.255 -1.458 1.00 42.41 H new ATOM 0 HB2 PRO A 34 -4.209 -8.019 -3.784 1.00 1.24 H new ATOM 0 HB3 PRO A 34 -3.070 -7.395 -2.608 1.00 1.24 H new ATOM 0 HG2 PRO A 34 -3.674 -10.042 -2.748 1.00 3.42 H new ATOM 0 HG3 PRO A 34 -3.246 -9.273 -1.232 1.00 3.42 H new ATOM 0 HD2 PRO A 34 -6.023 -9.935 -2.288 1.00 64.52 H new ATOM 0 HD3 PRO A 34 -5.372 -10.219 -0.686 1.00 64.52 H new ATOM 591 N SER A 35 -7.410 -6.218 -2.575 1.00 61.43 N ATOM 592 CA SER A 35 -8.517 -5.694 -3.416 1.00 4.25 C ATOM 593 C SER A 35 -8.616 -4.146 -3.329 1.00 10.35 C ATOM 594 O SER A 35 -7.991 -3.526 -2.464 1.00 44.34 O ATOM 595 CB SER A 35 -9.845 -6.345 -2.963 1.00 4.30 C ATOM 596 OG SER A 35 -9.781 -7.766 -3.035 1.00 20.13 O ATOM 0 H SER A 35 -7.667 -6.326 -1.594 1.00 61.43 H new ATOM 0 HA SER A 35 -8.315 -5.947 -4.457 1.00 4.25 H new ATOM 0 HB2 SER A 35 -10.070 -6.041 -1.941 1.00 4.30 H new ATOM 0 HB3 SER A 35 -10.661 -5.984 -3.590 1.00 4.30 H new ATOM 0 HG SER A 35 -10.634 -8.147 -2.741 1.00 20.13 H new ATOM 602 N SER A 36 -9.425 -3.532 -4.225 1.00 52.32 N ATOM 603 CA SER A 36 -9.639 -2.049 -4.261 1.00 75.20 C ATOM 604 C SER A 36 -10.258 -1.515 -2.950 1.00 3.21 C ATOM 605 O SER A 36 -9.997 -0.376 -2.540 1.00 62.12 O ATOM 606 CB SER A 36 -10.538 -1.666 -5.454 1.00 14.31 C ATOM 607 OG SER A 36 -11.833 -2.245 -5.343 1.00 40.12 O ATOM 0 H SER A 36 -9.947 -4.037 -4.941 1.00 52.32 H new ATOM 0 HA SER A 36 -8.658 -1.588 -4.376 1.00 75.20 H new ATOM 0 HB2 SER A 36 -10.628 -0.581 -5.509 1.00 14.31 H new ATOM 0 HB3 SER A 36 -10.071 -1.994 -6.382 1.00 14.31 H new ATOM 0 HG SER A 36 -12.377 -1.981 -6.114 1.00 40.12 H new ATOM 613 N LYS A 37 -11.068 -2.370 -2.308 1.00 13.32 N ATOM 614 CA LYS A 37 -11.686 -2.106 -0.988 1.00 64.12 C ATOM 615 C LYS A 37 -10.620 -1.830 0.116 1.00 54.51 C ATOM 616 O LYS A 37 -10.874 -1.100 1.079 1.00 41.13 O ATOM 617 CB LYS A 37 -12.572 -3.330 -0.610 1.00 31.41 C ATOM 618 CG LYS A 37 -13.368 -3.202 0.710 1.00 64.42 C ATOM 619 CD LYS A 37 -14.184 -4.474 1.040 1.00 30.20 C ATOM 620 CE LYS A 37 -14.961 -4.357 2.362 1.00 64.35 C ATOM 621 NZ LYS A 37 -14.064 -4.170 3.537 1.00 71.31 N ATOM 0 H LYS A 37 -11.320 -3.281 -2.693 1.00 13.32 H new ATOM 0 HA LYS A 37 -12.295 -1.205 -1.056 1.00 64.12 H new ATOM 0 HB2 LYS A 37 -13.277 -3.509 -1.422 1.00 31.41 H new ATOM 0 HB3 LYS A 37 -11.933 -4.210 -0.543 1.00 31.41 H new ATOM 0 HG2 LYS A 37 -12.677 -2.996 1.528 1.00 64.42 H new ATOM 0 HG3 LYS A 37 -14.044 -2.349 0.641 1.00 64.42 H new ATOM 0 HD2 LYS A 37 -14.884 -4.672 0.228 1.00 30.20 H new ATOM 0 HD3 LYS A 37 -13.510 -5.329 1.094 1.00 30.20 H new ATOM 0 HE2 LYS A 37 -15.653 -3.517 2.300 1.00 64.35 H new ATOM 0 HE3 LYS A 37 -15.562 -5.255 2.507 1.00 64.35 H new ATOM 0 HZ1 LYS A 37 -14.624 -4.216 4.412 1.00 71.31 H new ATOM 0 HZ2 LYS A 37 -13.344 -4.921 3.547 1.00 71.31 H new ATOM 0 HZ3 LYS A 37 -13.597 -3.243 3.473 1.00 71.31 H new ATOM 635 N THR A 38 -9.414 -2.410 -0.055 1.00 14.42 N ATOM 636 CA THR A 38 -8.295 -2.272 0.908 1.00 20.25 C ATOM 637 C THR A 38 -7.367 -1.097 0.514 1.00 53.21 C ATOM 638 O THR A 38 -6.826 -0.426 1.383 1.00 33.25 O ATOM 639 CB THR A 38 -7.475 -3.597 1.001 1.00 62.52 C ATOM 640 OG1 THR A 38 -8.359 -4.675 1.348 1.00 23.14 O ATOM 641 CG2 THR A 38 -6.331 -3.529 2.038 1.00 73.33 C ATOM 0 H THR A 38 -9.186 -2.988 -0.864 1.00 14.42 H new ATOM 0 HA THR A 38 -8.724 -2.060 1.887 1.00 20.25 H new ATOM 0 HB THR A 38 -7.017 -3.760 0.025 1.00 62.52 H new ATOM 0 HG1 THR A 38 -7.987 -5.521 1.022 1.00 23.14 H new ATOM 0 HG21 THR A 38 -5.799 -4.480 2.055 1.00 73.33 H new ATOM 0 HG22 THR A 38 -5.640 -2.731 1.766 1.00 73.33 H new ATOM 0 HG23 THR A 38 -6.746 -3.328 3.025 1.00 73.33 H new ATOM 649 N PHE A 39 -7.192 -0.852 -0.803 1.00 35.14 N ATOM 650 CA PHE A 39 -6.427 0.321 -1.310 1.00 73.43 C ATOM 651 C PHE A 39 -7.095 1.658 -0.890 1.00 12.20 C ATOM 652 O PHE A 39 -6.417 2.658 -0.633 1.00 74.52 O ATOM 653 CB PHE A 39 -6.284 0.250 -2.850 1.00 4.22 C ATOM 654 CG PHE A 39 -5.462 -0.937 -3.350 1.00 61.23 C ATOM 655 CD1 PHE A 39 -4.180 -1.173 -2.857 1.00 34.03 C ATOM 656 CD2 PHE A 39 -5.966 -1.812 -4.314 1.00 44.33 C ATOM 657 CE1 PHE A 39 -3.431 -2.237 -3.313 1.00 30.20 C ATOM 658 CE2 PHE A 39 -5.214 -2.879 -4.767 1.00 71.02 C ATOM 659 CZ PHE A 39 -3.952 -3.092 -4.264 1.00 31.45 C ATOM 0 H PHE A 39 -7.569 -1.449 -1.539 1.00 35.14 H new ATOM 0 HA PHE A 39 -5.434 0.289 -0.862 1.00 73.43 H new ATOM 0 HB2 PHE A 39 -7.278 0.201 -3.294 1.00 4.22 H new ATOM 0 HB3 PHE A 39 -5.822 1.172 -3.203 1.00 4.22 H new ATOM 0 HD1 PHE A 39 -3.768 -0.514 -2.108 1.00 34.03 H new ATOM 0 HD2 PHE A 39 -6.958 -1.653 -4.711 1.00 44.33 H new ATOM 0 HE1 PHE A 39 -2.436 -2.402 -2.926 1.00 30.20 H new ATOM 0 HE2 PHE A 39 -5.617 -3.545 -5.515 1.00 71.02 H new ATOM 0 HZ PHE A 39 -3.367 -3.930 -4.614 1.00 31.45 H new ATOM 669 N ALA A 40 -8.438 1.641 -0.821 1.00 73.22 N ATOM 670 CA ALA A 40 -9.247 2.765 -0.303 1.00 60.33 C ATOM 671 C ALA A 40 -8.982 3.008 1.212 1.00 51.05 C ATOM 672 O ALA A 40 -8.881 4.159 1.660 1.00 51.25 O ATOM 673 CB ALA A 40 -10.732 2.485 -0.558 1.00 12.44 C ATOM 0 H ALA A 40 -8.998 0.844 -1.124 1.00 73.22 H new ATOM 0 HA ALA A 40 -8.956 3.674 -0.830 1.00 60.33 H new ATOM 0 HB1 ALA A 40 -11.329 3.313 -0.176 1.00 12.44 H new ATOM 0 HB2 ALA A 40 -10.903 2.377 -1.629 1.00 12.44 H new ATOM 0 HB3 ALA A 40 -11.021 1.565 -0.050 1.00 12.44 H new ATOM 679 N TYR A 41 -8.874 1.905 1.984 1.00 64.03 N ATOM 680 CA TYR A 41 -8.511 1.936 3.426 1.00 14.32 C ATOM 681 C TYR A 41 -7.086 2.523 3.635 1.00 61.21 C ATOM 682 O TYR A 41 -6.902 3.464 4.406 1.00 33.20 O ATOM 683 CB TYR A 41 -8.606 0.501 4.021 1.00 55.13 C ATOM 684 CG TYR A 41 -8.122 0.359 5.482 1.00 41.01 C ATOM 685 CD1 TYR A 41 -8.869 0.880 6.542 1.00 43.13 C ATOM 686 CD2 TYR A 41 -6.917 -0.291 5.796 1.00 53.12 C ATOM 687 CE1 TYR A 41 -8.439 0.754 7.852 1.00 52.24 C ATOM 688 CE2 TYR A 41 -6.488 -0.417 7.106 1.00 64.13 C ATOM 689 CZ TYR A 41 -7.250 0.109 8.128 1.00 22.13 C ATOM 690 OH TYR A 41 -6.825 -0.013 9.436 1.00 10.14 O ATOM 0 H TYR A 41 -9.036 0.963 1.628 1.00 64.03 H new ATOM 0 HA TYR A 41 -9.214 2.586 3.947 1.00 14.32 H new ATOM 0 HB2 TYR A 41 -9.643 0.170 3.965 1.00 55.13 H new ATOM 0 HB3 TYR A 41 -8.022 -0.174 3.395 1.00 55.13 H new ATOM 0 HD1 TYR A 41 -9.798 1.390 6.336 1.00 43.13 H new ATOM 0 HD2 TYR A 41 -6.313 -0.701 5.000 1.00 53.12 H new ATOM 0 HE1 TYR A 41 -9.033 1.160 8.657 1.00 52.24 H new ATOM 0 HE2 TYR A 41 -5.561 -0.925 7.327 1.00 64.13 H new ATOM 0 HH TYR A 41 -6.298 -0.834 9.534 1.00 10.14 H new ATOM 700 N LEU A 42 -6.109 1.954 2.906 1.00 41.01 N ATOM 701 CA LEU A 42 -4.670 2.332 2.960 1.00 10.31 C ATOM 702 C LEU A 42 -4.417 3.808 2.572 1.00 71.51 C ATOM 703 O LEU A 42 -3.473 4.435 3.067 1.00 75.33 O ATOM 704 CB LEU A 42 -3.861 1.395 2.026 1.00 53.14 C ATOM 705 CG LEU A 42 -3.720 -0.082 2.505 1.00 74.31 C ATOM 706 CD1 LEU A 42 -3.149 -0.988 1.390 1.00 33.45 C ATOM 707 CD2 LEU A 42 -2.863 -0.149 3.787 1.00 44.34 C ATOM 0 H LEU A 42 -6.294 1.200 2.245 1.00 41.01 H new ATOM 0 HA LEU A 42 -4.343 2.220 3.994 1.00 10.31 H new ATOM 0 HB2 LEU A 42 -4.334 1.395 1.044 1.00 53.14 H new ATOM 0 HB3 LEU A 42 -2.862 1.813 1.899 1.00 53.14 H new ATOM 0 HG LEU A 42 -4.714 -0.461 2.741 1.00 74.31 H new ATOM 0 HD11 LEU A 42 -3.064 -2.010 1.759 1.00 33.45 H new ATOM 0 HD12 LEU A 42 -3.815 -0.968 0.528 1.00 33.45 H new ATOM 0 HD13 LEU A 42 -2.164 -0.626 1.096 1.00 33.45 H new ATOM 0 HD21 LEU A 42 -2.773 -1.186 4.110 1.00 44.34 H new ATOM 0 HD22 LEU A 42 -1.871 0.255 3.583 1.00 44.34 H new ATOM 0 HD23 LEU A 42 -3.339 0.436 4.574 1.00 44.34 H new ATOM 719 N ALA A 43 -5.261 4.337 1.674 1.00 54.15 N ATOM 720 CA ALA A 43 -5.223 5.757 1.261 1.00 11.44 C ATOM 721 C ALA A 43 -5.458 6.708 2.462 1.00 70.55 C ATOM 722 O ALA A 43 -4.646 7.589 2.738 1.00 32.54 O ATOM 723 CB ALA A 43 -6.256 6.007 0.159 1.00 3.52 C ATOM 0 H ALA A 43 -5.991 3.796 1.211 1.00 54.15 H new ATOM 0 HA ALA A 43 -4.228 5.971 0.871 1.00 11.44 H new ATOM 0 HB1 ALA A 43 -6.223 7.055 -0.140 1.00 3.52 H new ATOM 0 HB2 ALA A 43 -6.030 5.377 -0.701 1.00 3.52 H new ATOM 0 HB3 ALA A 43 -7.252 5.768 0.533 1.00 3.52 H new ATOM 729 N ALA A 44 -6.561 6.488 3.196 1.00 12.42 N ATOM 730 CA ALA A 44 -6.889 7.274 4.415 1.00 3.04 C ATOM 731 C ALA A 44 -5.963 6.908 5.610 1.00 22.23 C ATOM 732 O ALA A 44 -5.716 7.734 6.491 1.00 3.22 O ATOM 733 CB ALA A 44 -8.362 7.071 4.791 1.00 11.25 C ATOM 0 H ALA A 44 -7.249 5.770 2.971 1.00 12.42 H new ATOM 0 HA ALA A 44 -6.719 8.326 4.188 1.00 3.04 H new ATOM 0 HB1 ALA A 44 -8.593 7.651 5.685 1.00 11.25 H new ATOM 0 HB2 ALA A 44 -8.996 7.403 3.969 1.00 11.25 H new ATOM 0 HB3 ALA A 44 -8.545 6.014 4.986 1.00 11.25 H new ATOM 739 N LYS A 45 -5.461 5.656 5.612 1.00 14.12 N ATOM 740 CA LYS A 45 -4.589 5.106 6.688 1.00 5.33 C ATOM 741 C LYS A 45 -3.161 5.713 6.639 1.00 62.05 C ATOM 742 O LYS A 45 -2.491 5.851 7.670 1.00 43.31 O ATOM 743 CB LYS A 45 -4.529 3.548 6.559 1.00 74.21 C ATOM 744 CG LYS A 45 -3.799 2.792 7.697 1.00 14.23 C ATOM 745 CD LYS A 45 -4.422 3.060 9.086 1.00 33.11 C ATOM 746 CE LYS A 45 -3.810 2.190 10.193 1.00 65.43 C ATOM 747 NZ LYS A 45 -4.136 0.748 10.012 1.00 42.14 N ATOM 0 H LYS A 45 -5.647 4.988 4.864 1.00 14.12 H new ATOM 0 HA LYS A 45 -5.019 5.378 7.652 1.00 5.33 H new ATOM 0 HB2 LYS A 45 -5.550 3.170 6.497 1.00 74.21 H new ATOM 0 HB3 LYS A 45 -4.040 3.301 5.616 1.00 74.21 H new ATOM 0 HG2 LYS A 45 -3.825 1.722 7.492 1.00 14.23 H new ATOM 0 HG3 LYS A 45 -2.750 3.088 7.710 1.00 14.23 H new ATOM 0 HD2 LYS A 45 -4.289 4.111 9.342 1.00 33.11 H new ATOM 0 HD3 LYS A 45 -5.495 2.877 9.039 1.00 33.11 H new ATOM 0 HE2 LYS A 45 -2.728 2.319 10.199 1.00 65.43 H new ATOM 0 HE3 LYS A 45 -4.177 2.526 11.163 1.00 65.43 H new ATOM 0 HZ1 LYS A 45 -3.900 0.227 10.880 1.00 42.14 H new ATOM 0 HZ2 LYS A 45 -5.151 0.644 9.811 1.00 42.14 H new ATOM 0 HZ3 LYS A 45 -3.585 0.365 9.218 1.00 42.14 H new ATOM 761 N LEU A 46 -2.705 6.072 5.425 1.00 23.43 N ATOM 762 CA LEU A 46 -1.346 6.614 5.186 1.00 51.22 C ATOM 763 C LEU A 46 -1.375 8.074 4.655 1.00 52.22 C ATOM 764 O LEU A 46 -0.316 8.622 4.322 1.00 4.23 O ATOM 765 CB LEU A 46 -0.601 5.690 4.178 1.00 2.24 C ATOM 766 CG LEU A 46 -0.361 4.221 4.649 1.00 11.21 C ATOM 767 CD1 LEU A 46 0.282 3.374 3.536 1.00 3.24 C ATOM 768 CD2 LEU A 46 0.491 4.182 5.941 1.00 32.00 C ATOM 0 H LEU A 46 -3.267 5.996 4.577 1.00 23.43 H new ATOM 0 HA LEU A 46 -0.819 6.636 6.140 1.00 51.22 H new ATOM 0 HB2 LEU A 46 -1.170 5.665 3.249 1.00 2.24 H new ATOM 0 HB3 LEU A 46 0.365 6.140 3.948 1.00 2.24 H new ATOM 0 HG LEU A 46 -1.334 3.784 4.876 1.00 11.21 H new ATOM 0 HD11 LEU A 46 0.436 2.357 3.896 1.00 3.24 H new ATOM 0 HD12 LEU A 46 -0.375 3.356 2.667 1.00 3.24 H new ATOM 0 HD13 LEU A 46 1.241 3.809 3.256 1.00 3.24 H new ATOM 0 HD21 LEU A 46 0.642 3.147 6.246 1.00 32.00 H new ATOM 0 HD22 LEU A 46 1.457 4.650 5.754 1.00 32.00 H new ATOM 0 HD23 LEU A 46 -0.026 4.722 6.734 1.00 32.00 H new ATOM 780 N ASP A 47 -2.585 8.684 4.574 1.00 32.12 N ATOM 781 CA ASP A 47 -2.800 10.058 4.020 1.00 31.03 C ATOM 782 C ASP A 47 -2.379 10.173 2.521 1.00 72.45 C ATOM 783 O ASP A 47 -2.045 11.257 2.026 1.00 4.50 O ATOM 784 CB ASP A 47 -2.084 11.127 4.893 1.00 61.22 C ATOM 785 CG ASP A 47 -2.612 11.155 6.337 1.00 34.04 C ATOM 786 OD1 ASP A 47 -3.603 11.864 6.607 1.00 2.32 O ATOM 787 OD2 ASP A 47 -2.043 10.465 7.213 1.00 54.40 O ATOM 0 H ASP A 47 -3.447 8.240 4.891 1.00 32.12 H new ATOM 0 HA ASP A 47 -3.872 10.250 4.055 1.00 31.03 H new ATOM 0 HB2 ASP A 47 -1.013 10.924 4.905 1.00 61.22 H new ATOM 0 HB3 ASP A 47 -2.218 12.110 4.441 1.00 61.22 H new ATOM 792 N LYS A 48 -2.452 9.038 1.807 1.00 54.14 N ATOM 793 CA LYS A 48 -2.111 8.931 0.369 1.00 1.11 C ATOM 794 C LYS A 48 -3.393 8.884 -0.509 1.00 62.45 C ATOM 795 O LYS A 48 -4.516 9.045 -0.012 1.00 62.22 O ATOM 796 CB LYS A 48 -1.263 7.649 0.150 1.00 44.24 C ATOM 797 CG LYS A 48 0.002 7.546 1.035 1.00 20.43 C ATOM 798 CD LYS A 48 1.015 8.686 0.795 1.00 11.43 C ATOM 799 CE LYS A 48 2.313 8.501 1.598 1.00 31.51 C ATOM 800 NZ LYS A 48 2.080 8.432 3.065 1.00 72.44 N ATOM 0 H LYS A 48 -2.754 8.153 2.214 1.00 54.14 H new ATOM 0 HA LYS A 48 -1.540 9.811 0.072 1.00 1.11 H new ATOM 0 HB2 LYS A 48 -1.892 6.779 0.337 1.00 44.24 H new ATOM 0 HB3 LYS A 48 -0.961 7.605 -0.896 1.00 44.24 H new ATOM 0 HG2 LYS A 48 -0.296 7.550 2.083 1.00 20.43 H new ATOM 0 HG3 LYS A 48 0.491 6.590 0.847 1.00 20.43 H new ATOM 0 HD2 LYS A 48 1.253 8.738 -0.267 1.00 11.43 H new ATOM 0 HD3 LYS A 48 0.557 9.637 1.066 1.00 11.43 H new ATOM 0 HE2 LYS A 48 2.810 7.588 1.271 1.00 31.51 H new ATOM 0 HE3 LYS A 48 2.990 9.328 1.381 1.00 31.51 H new ATOM 0 HZ1 LYS A 48 2.756 9.054 3.553 1.00 72.44 H new ATOM 0 HZ2 LYS A 48 1.110 8.741 3.277 1.00 72.44 H new ATOM 0 HZ3 LYS A 48 2.211 7.453 3.392 1.00 72.44 H new ATOM 814 N ASN A 49 -3.204 8.675 -1.825 1.00 55.53 N ATOM 815 CA ASN A 49 -4.313 8.508 -2.800 1.00 4.14 C ATOM 816 C ASN A 49 -4.388 7.024 -3.246 1.00 55.55 C ATOM 817 O ASN A 49 -3.337 6.416 -3.457 1.00 35.32 O ATOM 818 CB ASN A 49 -4.064 9.438 -4.014 1.00 54.45 C ATOM 819 CG ASN A 49 -3.930 10.910 -3.606 1.00 74.20 C ATOM 820 OD1 ASN A 49 -4.578 11.373 -2.674 1.00 21.31 O ATOM 821 ND2 ASN A 49 -3.071 11.651 -4.271 1.00 44.52 N ATOM 0 H ASN A 49 -2.278 8.616 -2.249 1.00 55.53 H new ATOM 0 HA ASN A 49 -5.264 8.778 -2.341 1.00 4.14 H new ATOM 0 HB2 ASN A 49 -3.157 9.123 -4.529 1.00 54.45 H new ATOM 0 HB3 ASN A 49 -4.886 9.334 -4.723 1.00 54.45 H new ATOM 0 HD21 ASN A 49 -2.935 12.629 -4.014 1.00 44.52 H new ATOM 0 HD22 ASN A 49 -2.541 11.248 -5.044 1.00 44.52 H new ATOM 828 N PRO A 50 -5.622 6.417 -3.425 1.00 43.30 N ATOM 829 CA PRO A 50 -5.782 4.948 -3.703 1.00 51.23 C ATOM 830 C PRO A 50 -5.002 4.462 -4.958 1.00 4.14 C ATOM 831 O PRO A 50 -4.490 3.334 -4.995 1.00 32.21 O ATOM 832 CB PRO A 50 -7.313 4.781 -3.901 1.00 54.23 C ATOM 833 CG PRO A 50 -7.925 5.964 -3.213 1.00 43.11 C ATOM 834 CD PRO A 50 -6.947 7.102 -3.399 1.00 43.23 C ATOM 0 HA PRO A 50 -5.373 4.345 -2.892 1.00 51.23 H new ATOM 0 HB2 PRO A 50 -7.574 4.761 -4.959 1.00 54.23 H new ATOM 0 HB3 PRO A 50 -7.667 3.846 -3.468 1.00 54.23 H new ATOM 0 HG2 PRO A 50 -8.896 6.208 -3.645 1.00 43.11 H new ATOM 0 HG3 PRO A 50 -8.089 5.759 -2.155 1.00 43.11 H new ATOM 0 HD2 PRO A 50 -7.136 7.647 -4.324 1.00 43.23 H new ATOM 0 HD3 PRO A 50 -7.010 7.824 -2.585 1.00 43.23 H new ATOM 842 N ASN A 51 -4.926 5.347 -5.971 1.00 3.12 N ATOM 843 CA ASN A 51 -4.146 5.128 -7.210 1.00 40.35 C ATOM 844 C ASN A 51 -2.641 4.936 -6.893 1.00 32.40 C ATOM 845 O ASN A 51 -2.012 3.987 -7.354 1.00 63.12 O ATOM 846 CB ASN A 51 -4.321 6.328 -8.187 1.00 73.52 C ATOM 847 CG ASN A 51 -5.777 6.612 -8.584 1.00 71.43 C ATOM 848 OD1 ASN A 51 -6.708 6.381 -7.821 1.00 3.23 O ATOM 849 ND2 ASN A 51 -5.987 7.114 -9.785 1.00 64.53 N ATOM 0 H ASN A 51 -5.409 6.245 -5.954 1.00 3.12 H new ATOM 0 HA ASN A 51 -4.524 4.222 -7.682 1.00 40.35 H new ATOM 0 HB2 ASN A 51 -3.902 7.222 -7.725 1.00 73.52 H new ATOM 0 HB3 ASN A 51 -3.742 6.134 -9.090 1.00 73.52 H new ATOM 0 HD21 ASN A 51 -6.938 7.317 -10.094 1.00 64.53 H new ATOM 0 HD22 ASN A 51 -5.199 7.299 -10.405 1.00 64.53 H new ATOM 856 N GLN A 52 -2.104 5.847 -6.057 1.00 3.41 N ATOM 857 CA GLN A 52 -0.668 5.874 -5.681 1.00 44.32 C ATOM 858 C GLN A 52 -0.309 4.722 -4.710 1.00 13.03 C ATOM 859 O GLN A 52 0.827 4.237 -4.699 1.00 53.12 O ATOM 860 CB GLN A 52 -0.293 7.250 -5.051 1.00 10.43 C ATOM 861 CG GLN A 52 -0.707 8.492 -5.875 1.00 64.42 C ATOM 862 CD GLN A 52 -0.325 8.404 -7.356 1.00 0.11 C ATOM 863 OE1 GLN A 52 -1.246 7.970 -8.185 1.00 63.45 O flip ATOM 864 NE2 GLN A 52 0.776 8.745 -7.754 1.00 40.33 N flip ATOM 0 H GLN A 52 -2.652 6.588 -5.620 1.00 3.41 H new ATOM 0 HA GLN A 52 -0.088 5.733 -6.593 1.00 44.32 H new ATOM 0 HB2 GLN A 52 -0.755 7.318 -4.066 1.00 10.43 H new ATOM 0 HB3 GLN A 52 0.786 7.279 -4.899 1.00 10.43 H new ATOM 0 HG2 GLN A 52 -1.786 8.627 -5.795 1.00 64.42 H new ATOM 0 HG3 GLN A 52 -0.241 9.377 -5.441 1.00 64.42 H new ATOM 0 HE21 GLN A 52 1.477 9.079 -7.092 1.00 40.33 H new ATOM 0 HE22 GLN A 52 0.996 8.696 -8.749 1.00 40.33 H new ATOM 873 N VAL A 53 -1.291 4.308 -3.887 1.00 72.23 N ATOM 874 CA VAL A 53 -1.161 3.136 -2.992 1.00 75.04 C ATOM 875 C VAL A 53 -1.025 1.834 -3.818 1.00 10.24 C ATOM 876 O VAL A 53 -0.188 0.983 -3.514 1.00 13.33 O ATOM 877 CB VAL A 53 -2.390 3.023 -2.017 1.00 40.43 C ATOM 878 CG1 VAL A 53 -2.343 1.720 -1.186 1.00 23.43 C ATOM 879 CG2 VAL A 53 -2.482 4.265 -1.097 1.00 70.33 C ATOM 0 H VAL A 53 -2.196 4.774 -3.822 1.00 72.23 H new ATOM 0 HA VAL A 53 -0.260 3.276 -2.394 1.00 75.04 H new ATOM 0 HB VAL A 53 -3.291 2.986 -2.630 1.00 40.43 H new ATOM 0 HG11 VAL A 53 -3.209 1.679 -0.525 1.00 23.43 H new ATOM 0 HG12 VAL A 53 -2.357 0.860 -1.856 1.00 23.43 H new ATOM 0 HG13 VAL A 53 -1.430 1.701 -0.590 1.00 23.43 H new ATOM 0 HG21 VAL A 53 -3.340 4.163 -0.432 1.00 70.33 H new ATOM 0 HG22 VAL A 53 -1.571 4.347 -0.504 1.00 70.33 H new ATOM 0 HG23 VAL A 53 -2.600 5.161 -1.706 1.00 70.33 H new ATOM 889 N SER A 54 -1.863 1.710 -4.865 1.00 20.32 N ATOM 890 CA SER A 54 -1.827 0.556 -5.799 1.00 64.31 C ATOM 891 C SER A 54 -0.490 0.512 -6.589 1.00 42.30 C ATOM 892 O SER A 54 0.107 -0.554 -6.746 1.00 75.32 O ATOM 893 CB SER A 54 -3.022 0.608 -6.779 1.00 64.14 C ATOM 894 OG SER A 54 -3.016 -0.500 -7.669 1.00 75.44 O ATOM 0 H SER A 54 -2.581 2.399 -5.091 1.00 20.32 H new ATOM 0 HA SER A 54 -1.901 -0.353 -5.202 1.00 64.31 H new ATOM 0 HB2 SER A 54 -3.955 0.618 -6.216 1.00 64.14 H new ATOM 0 HB3 SER A 54 -2.985 1.535 -7.351 1.00 64.14 H new ATOM 0 HG SER A 54 -3.785 -0.438 -8.274 1.00 75.44 H new ATOM 900 N GLU A 55 -0.027 1.690 -7.067 1.00 72.41 N ATOM 901 CA GLU A 55 1.289 1.842 -7.753 1.00 44.10 C ATOM 902 C GLU A 55 2.469 1.447 -6.834 1.00 35.13 C ATOM 903 O GLU A 55 3.376 0.723 -7.258 1.00 55.43 O ATOM 904 CB GLU A 55 1.469 3.299 -8.266 1.00 72.43 C ATOM 905 CG GLU A 55 0.493 3.692 -9.396 1.00 11.24 C ATOM 906 CD GLU A 55 0.704 5.115 -9.939 1.00 54.24 C ATOM 907 OE1 GLU A 55 1.823 5.415 -10.403 1.00 63.41 O ATOM 908 OE2 GLU A 55 -0.247 5.924 -9.932 1.00 10.03 O ATOM 0 H GLU A 55 -0.549 2.563 -6.991 1.00 72.41 H new ATOM 0 HA GLU A 55 1.293 1.161 -8.604 1.00 44.10 H new ATOM 0 HB2 GLU A 55 1.337 3.986 -7.430 1.00 72.43 H new ATOM 0 HB3 GLU A 55 2.491 3.424 -8.623 1.00 72.43 H new ATOM 0 HG2 GLU A 55 0.598 2.982 -10.216 1.00 11.24 H new ATOM 0 HG3 GLU A 55 -0.529 3.603 -9.027 1.00 11.24 H new ATOM 915 N ARG A 56 2.426 1.906 -5.571 1.00 25.31 N ATOM 916 CA ARG A 56 3.479 1.606 -4.577 1.00 23.05 C ATOM 917 C ARG A 56 3.468 0.107 -4.184 1.00 42.40 C ATOM 918 O ARG A 56 4.522 -0.497 -4.024 1.00 1.42 O ATOM 919 CB ARG A 56 3.325 2.485 -3.307 1.00 13.12 C ATOM 920 CG ARG A 56 4.474 2.316 -2.277 1.00 0.41 C ATOM 921 CD ARG A 56 5.851 2.734 -2.842 1.00 3.53 C ATOM 922 NE ARG A 56 6.962 2.311 -1.965 1.00 11.43 N ATOM 923 CZ ARG A 56 7.956 1.520 -2.319 1.00 41.34 C ATOM 924 NH1 ARG A 56 8.008 0.998 -3.507 1.00 72.30 N ATOM 925 NH2 ARG A 56 8.873 1.223 -1.459 1.00 52.42 N ATOM 0 H ARG A 56 1.671 2.489 -5.210 1.00 25.31 H new ATOM 0 HA ARG A 56 4.436 1.838 -5.044 1.00 23.05 H new ATOM 0 HB2 ARG A 56 3.271 3.532 -3.607 1.00 13.12 H new ATOM 0 HB3 ARG A 56 2.379 2.243 -2.823 1.00 13.12 H new ATOM 0 HG2 ARG A 56 4.253 2.913 -1.392 1.00 0.41 H new ATOM 0 HG3 ARG A 56 4.519 1.275 -1.957 1.00 0.41 H new ATOM 0 HD2 ARG A 56 5.984 2.297 -3.832 1.00 3.53 H new ATOM 0 HD3 ARG A 56 5.879 3.817 -2.965 1.00 3.53 H new ATOM 0 HE ARG A 56 6.960 2.660 -1.006 1.00 11.43 H new ATOM 0 HH11 ARG A 56 7.272 1.198 -4.184 1.00 72.30 H new ATOM 0 HH12 ARG A 56 8.785 0.388 -3.763 1.00 72.30 H new ATOM 0 HH21 ARG A 56 8.826 1.600 -0.512 1.00 52.42 H new ATOM 0 HH22 ARG A 56 9.644 0.612 -1.727 1.00 52.42 H new ATOM 939 N PHE A 57 2.257 -0.467 -4.051 1.00 43.15 N ATOM 940 CA PHE A 57 2.047 -1.896 -3.699 1.00 73.35 C ATOM 941 C PHE A 57 2.718 -2.837 -4.719 1.00 32.34 C ATOM 942 O PHE A 57 3.492 -3.729 -4.360 1.00 12.41 O ATOM 943 CB PHE A 57 0.524 -2.213 -3.621 1.00 42.04 C ATOM 944 CG PHE A 57 0.171 -3.702 -3.478 1.00 14.40 C ATOM 945 CD1 PHE A 57 0.713 -4.467 -2.450 1.00 31.10 C ATOM 946 CD2 PHE A 57 -0.689 -4.338 -4.379 1.00 15.23 C ATOM 947 CE1 PHE A 57 0.409 -5.808 -2.319 1.00 5.33 C ATOM 948 CE2 PHE A 57 -0.997 -5.680 -4.244 1.00 23.13 C ATOM 949 CZ PHE A 57 -0.445 -6.415 -3.215 1.00 72.42 C ATOM 0 H PHE A 57 1.386 0.047 -4.185 1.00 43.15 H new ATOM 0 HA PHE A 57 2.507 -2.065 -2.726 1.00 73.35 H new ATOM 0 HB2 PHE A 57 0.100 -1.673 -2.775 1.00 42.04 H new ATOM 0 HB3 PHE A 57 0.042 -1.827 -4.519 1.00 42.04 H new ATOM 0 HD1 PHE A 57 1.384 -4.004 -1.741 1.00 31.10 H new ATOM 0 HD2 PHE A 57 -1.119 -3.773 -5.193 1.00 15.23 H new ATOM 0 HE1 PHE A 57 0.841 -6.382 -1.513 1.00 5.33 H new ATOM 0 HE2 PHE A 57 -1.670 -6.152 -4.944 1.00 23.13 H new ATOM 0 HZ PHE A 57 -0.681 -7.464 -3.112 1.00 72.42 H new ATOM 959 N GLN A 58 2.393 -2.621 -5.994 1.00 62.21 N ATOM 960 CA GLN A 58 2.873 -3.472 -7.099 1.00 70.53 C ATOM 961 C GLN A 58 4.372 -3.222 -7.388 1.00 51.12 C ATOM 962 O GLN A 58 5.074 -4.125 -7.838 1.00 55.13 O ATOM 963 CB GLN A 58 1.988 -3.235 -8.346 1.00 51.00 C ATOM 964 CG GLN A 58 0.479 -3.400 -8.052 1.00 71.11 C ATOM 965 CD GLN A 58 -0.423 -3.164 -9.270 1.00 31.03 C ATOM 966 OE1 GLN A 58 -0.049 -3.425 -10.406 1.00 65.14 O ATOM 967 NE2 GLN A 58 -1.617 -2.653 -9.043 1.00 63.31 N ATOM 0 H GLN A 58 1.791 -1.855 -6.296 1.00 62.21 H new ATOM 0 HA GLN A 58 2.789 -4.520 -6.813 1.00 70.53 H new ATOM 0 HB2 GLN A 58 2.171 -2.231 -8.730 1.00 51.00 H new ATOM 0 HB3 GLN A 58 2.279 -3.934 -9.130 1.00 51.00 H new ATOM 0 HG2 GLN A 58 0.301 -4.406 -7.671 1.00 71.11 H new ATOM 0 HG3 GLN A 58 0.195 -2.705 -7.262 1.00 71.11 H new ATOM 0 HE21 GLN A 58 -1.909 -2.443 -8.088 1.00 63.31 H new ATOM 0 HE22 GLN A 58 -2.249 -2.468 -9.822 1.00 63.31 H new ATOM 976 N GLN A 59 4.849 -1.999 -7.066 1.00 23.41 N ATOM 977 CA GLN A 59 6.287 -1.628 -7.150 1.00 34.13 C ATOM 978 C GLN A 59 7.078 -2.380 -6.046 1.00 23.33 C ATOM 979 O GLN A 59 8.177 -2.881 -6.285 1.00 30.52 O ATOM 980 CB GLN A 59 6.448 -0.071 -7.018 1.00 72.21 C ATOM 981 CG GLN A 59 7.712 0.535 -7.686 1.00 43.10 C ATOM 982 CD GLN A 59 9.048 0.212 -6.990 1.00 63.45 C ATOM 983 OE1 GLN A 59 9.119 0.072 -5.776 1.00 11.43 O ATOM 984 NE2 GLN A 59 10.114 0.080 -7.751 1.00 10.40 N ATOM 0 H GLN A 59 4.252 -1.239 -6.740 1.00 23.41 H new ATOM 0 HA GLN A 59 6.691 -1.921 -8.119 1.00 34.13 H new ATOM 0 HB2 GLN A 59 5.568 0.405 -7.451 1.00 72.21 H new ATOM 0 HB3 GLN A 59 6.461 0.186 -5.959 1.00 72.21 H new ATOM 0 HG2 GLN A 59 7.763 0.180 -8.715 1.00 43.10 H new ATOM 0 HG3 GLN A 59 7.596 1.618 -7.727 1.00 43.10 H new ATOM 0 HE21 GLN A 59 10.038 0.200 -8.761 1.00 10.40 H new ATOM 0 HE22 GLN A 59 11.016 -0.142 -7.331 1.00 10.40 H new ATOM 993 N LEU A 60 6.480 -2.447 -4.837 1.00 20.12 N ATOM 994 CA LEU A 60 6.987 -3.250 -3.694 1.00 33.11 C ATOM 995 C LEU A 60 7.147 -4.737 -4.092 1.00 64.32 C ATOM 996 O LEU A 60 8.200 -5.335 -3.857 1.00 24.41 O ATOM 997 CB LEU A 60 6.017 -3.102 -2.479 1.00 51.34 C ATOM 998 CG LEU A 60 6.235 -1.844 -1.572 1.00 24.41 C ATOM 999 CD1 LEU A 60 4.966 -1.499 -0.751 1.00 73.53 C ATOM 1000 CD2 LEU A 60 7.452 -2.059 -0.643 1.00 22.15 C ATOM 0 H LEU A 60 5.621 -1.941 -4.621 1.00 20.12 H new ATOM 0 HA LEU A 60 7.971 -2.877 -3.410 1.00 33.11 H new ATOM 0 HB2 LEU A 60 4.995 -3.079 -2.857 1.00 51.34 H new ATOM 0 HB3 LEU A 60 6.107 -3.993 -1.857 1.00 51.34 H new ATOM 0 HG LEU A 60 6.437 -0.994 -2.223 1.00 24.41 H new ATOM 0 HD11 LEU A 60 5.159 -0.621 -0.135 1.00 73.53 H new ATOM 0 HD12 LEU A 60 4.139 -1.292 -1.430 1.00 73.53 H new ATOM 0 HD13 LEU A 60 4.707 -2.342 -0.110 1.00 73.53 H new ATOM 0 HD21 LEU A 60 7.593 -1.177 -0.018 1.00 22.15 H new ATOM 0 HD22 LEU A 60 7.277 -2.929 -0.010 1.00 22.15 H new ATOM 0 HD23 LEU A 60 8.345 -2.223 -1.246 1.00 22.15 H new ATOM 1012 N MET A 61 6.096 -5.296 -4.727 1.00 0.32 N ATOM 1013 CA MET A 61 6.106 -6.686 -5.249 1.00 72.15 C ATOM 1014 C MET A 61 7.299 -6.915 -6.213 1.00 21.45 C ATOM 1015 O MET A 61 8.032 -7.894 -6.073 1.00 33.44 O ATOM 1016 CB MET A 61 4.760 -7.009 -5.957 1.00 11.31 C ATOM 1017 CG MET A 61 3.504 -6.970 -5.058 1.00 42.35 C ATOM 1018 SD MET A 61 3.409 -8.341 -3.873 1.00 41.40 S ATOM 1019 CE MET A 61 4.310 -7.730 -2.445 1.00 2.32 C ATOM 0 H MET A 61 5.219 -4.803 -4.894 1.00 0.32 H new ATOM 0 HA MET A 61 6.226 -7.363 -4.403 1.00 72.15 H new ATOM 0 HB2 MET A 61 4.621 -6.301 -6.774 1.00 11.31 H new ATOM 0 HB3 MET A 61 4.834 -8.001 -6.403 1.00 11.31 H new ATOM 0 HG2 MET A 61 3.489 -6.027 -4.511 1.00 42.35 H new ATOM 0 HG3 MET A 61 2.616 -6.986 -5.690 1.00 42.35 H new ATOM 0 HE1 MET A 61 5.091 -8.442 -2.176 1.00 2.32 H new ATOM 0 HE2 MET A 61 4.763 -6.768 -2.685 1.00 2.32 H new ATOM 0 HE3 MET A 61 3.624 -7.609 -1.607 1.00 2.32 H new