USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 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 41 TYR OH : rot 130:sc= 0.816 USER MOD Set 1.2: A 45 LYS NZ :NH3+ -168:sc= 0.935 (180deg=-0.0419) USER MOD Set 2.1: A 35 SER OG : rot 180:sc= 0.569 USER MOD Set 2.2: A 38 THR OG1 : rot 73:sc= 0.589 USER MOD Set 3.1: A 18 THR OG1 : rot -59:sc= 0.59 USER MOD Set 3.2: A 20 ASN : amide:sc= 0 X(o=0.59,f=0.59) USER MOD Single : A 29 CYS SG : rot 80:sc= 0.922 USER MOD Single : A 30 GLN : amide:sc= 0.248 X(o=0.25,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -143:sc= 1.66 (180deg=-0.49) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -1.03 K(o=-1,f=-9.4!) USER MOD Single : A 54 SER OG : rot -25:sc= 0.653 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN :FLIP amide:sc= -0.125 F(o=-0.65,f=-0.13) USER MOD Single : A 61 MET CE :methyl -114:sc= -0.132 (180deg=-2.01!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.932 8.227 0.124 1.00 52.52 N ATOM 285 CA TRP A 17 6.816 6.805 0.516 1.00 32.51 C ATOM 286 C TRP A 17 7.985 6.374 1.429 1.00 60.40 C ATOM 287 O TRP A 17 9.149 6.345 1.007 1.00 53.11 O ATOM 288 CB TRP A 17 6.765 5.893 -0.739 1.00 32.04 C ATOM 289 CG TRP A 17 5.508 6.034 -1.563 1.00 32.33 C ATOM 290 CD1 TRP A 17 5.401 6.490 -2.843 1.00 1.04 C ATOM 291 CD2 TRP A 17 4.178 5.713 -1.142 1.00 32.44 C ATOM 292 NE1 TRP A 17 4.089 6.463 -3.246 1.00 23.34 N ATOM 293 CE2 TRP A 17 3.319 5.998 -2.214 1.00 74.23 C ATOM 294 CE3 TRP A 17 3.636 5.212 0.037 1.00 61.22 C ATOM 295 CZ2 TRP A 17 1.949 5.796 -2.140 1.00 50.43 C ATOM 296 CZ3 TRP A 17 2.279 5.014 0.118 1.00 11.11 C ATOM 297 CH2 TRP A 17 1.444 5.304 -0.968 1.00 52.21 C ATOM 0 HA TRP A 17 5.887 6.696 1.075 1.00 32.51 H new ATOM 0 HB2 TRP A 17 7.625 6.116 -1.370 1.00 32.04 H new ATOM 0 HB3 TRP A 17 6.863 4.855 -0.422 1.00 32.04 H new ATOM 0 HD1 TRP A 17 6.228 6.824 -3.452 1.00 1.04 H new ATOM 0 HE1 TRP A 17 3.744 6.743 -4.164 1.00 23.34 H new ATOM 0 HE3 TRP A 17 4.274 4.982 0.878 1.00 61.22 H new ATOM 0 HZ2 TRP A 17 1.304 6.019 -2.977 1.00 50.43 H new ATOM 0 HZ3 TRP A 17 1.850 4.629 1.032 1.00 11.11 H new ATOM 0 HH2 TRP A 17 0.381 5.136 -0.878 1.00 52.21 H new ATOM 308 N THR A 18 7.656 6.028 2.683 1.00 20.10 N ATOM 309 CA THR A 18 8.639 5.534 3.676 1.00 1.43 C ATOM 310 C THR A 18 8.460 4.029 3.924 1.00 44.52 C ATOM 311 O THR A 18 7.436 3.442 3.559 1.00 0.22 O ATOM 312 CB THR A 18 8.511 6.287 5.049 1.00 44.32 C ATOM 313 OG1 THR A 18 7.240 6.007 5.666 1.00 0.30 O ATOM 314 CG2 THR A 18 8.678 7.806 4.879 1.00 22.31 C ATOM 0 H THR A 18 6.703 6.081 3.043 1.00 20.10 H new ATOM 0 HA THR A 18 9.627 5.726 3.257 1.00 1.43 H new ATOM 0 HB THR A 18 9.312 5.923 5.692 1.00 44.32 H new ATOM 0 HG1 THR A 18 6.517 6.292 5.069 1.00 0.30 H new ATOM 0 HG21 THR A 18 8.583 8.293 5.849 1.00 22.31 H new ATOM 0 HG22 THR A 18 9.661 8.019 4.460 1.00 22.31 H new ATOM 0 HG23 THR A 18 7.908 8.184 4.207 1.00 22.31 H new ATOM 322 N ARG A 19 9.474 3.426 4.577 1.00 43.45 N ATOM 323 CA ARG A 19 9.451 2.011 5.031 1.00 64.22 C ATOM 324 C ARG A 19 8.260 1.718 5.988 1.00 33.03 C ATOM 325 O ARG A 19 7.880 0.567 6.184 1.00 65.41 O ATOM 326 CB ARG A 19 10.794 1.674 5.724 1.00 32.21 C ATOM 327 CG ARG A 19 11.082 2.519 6.990 1.00 34.14 C ATOM 328 CD ARG A 19 12.471 2.256 7.585 1.00 72.11 C ATOM 329 NE ARG A 19 13.559 2.659 6.669 1.00 50.43 N ATOM 330 CZ ARG A 19 14.842 2.609 6.952 1.00 20.13 C ATOM 331 NH1 ARG A 19 15.255 2.177 8.099 1.00 53.34 N ATOM 332 NH2 ARG A 19 15.708 2.994 6.074 1.00 13.22 N ATOM 0 H ARG A 19 10.343 3.908 4.809 1.00 43.45 H new ATOM 0 HA ARG A 19 9.315 1.378 4.154 1.00 64.22 H new ATOM 0 HB2 ARG A 19 10.795 0.619 5.997 1.00 32.21 H new ATOM 0 HB3 ARG A 19 11.605 1.820 5.011 1.00 32.21 H new ATOM 0 HG2 ARG A 19 10.994 3.577 6.742 1.00 34.14 H new ATOM 0 HG3 ARG A 19 10.324 2.304 7.743 1.00 34.14 H new ATOM 0 HD2 ARG A 19 12.570 2.799 8.525 1.00 72.11 H new ATOM 0 HD3 ARG A 19 12.569 1.196 7.818 1.00 72.11 H new ATOM 0 HE ARG A 19 13.294 3.002 5.746 1.00 50.43 H new ATOM 0 HH11 ARG A 19 14.582 1.868 8.800 1.00 53.34 H new ATOM 0 HH12 ARG A 19 16.254 2.145 8.302 1.00 53.34 H new ATOM 0 HH21 ARG A 19 15.396 3.335 5.165 1.00 13.22 H new ATOM 0 HH22 ARG A 19 16.704 2.957 6.290 1.00 13.22 H new ATOM 346 N ASN A 20 7.720 2.783 6.607 1.00 33.12 N ATOM 347 CA ASN A 20 6.520 2.722 7.458 1.00 3.52 C ATOM 348 C ASN A 20 5.241 2.612 6.594 1.00 23.21 C ATOM 349 O ASN A 20 4.370 1.787 6.878 1.00 55.21 O ATOM 350 CB ASN A 20 6.455 3.982 8.358 1.00 41.43 C ATOM 351 CG ASN A 20 7.709 4.150 9.211 1.00 44.01 C ATOM 352 OD1 ASN A 20 8.687 4.760 8.788 1.00 60.03 O ATOM 353 ND2 ASN A 20 7.699 3.605 10.413 1.00 52.25 N ATOM 0 H ASN A 20 8.111 3.722 6.529 1.00 33.12 H new ATOM 0 HA ASN A 20 6.581 1.834 8.088 1.00 3.52 H new ATOM 0 HB2 ASN A 20 6.322 4.865 7.733 1.00 41.43 H new ATOM 0 HB3 ASN A 20 5.582 3.917 9.008 1.00 41.43 H new ATOM 0 HD21 ASN A 20 8.518 3.685 11.016 1.00 52.25 H new ATOM 0 HD22 ASN A 20 6.873 3.104 10.739 1.00 52.25 H new ATOM 360 N ASP A 21 5.148 3.452 5.536 1.00 75.22 N ATOM 361 CA ASP A 21 3.997 3.452 4.593 1.00 12.03 C ATOM 362 C ASP A 21 3.829 2.082 3.894 1.00 54.11 C ATOM 363 O ASP A 21 2.768 1.452 3.991 1.00 65.23 O ATOM 364 CB ASP A 21 4.139 4.567 3.513 1.00 5.33 C ATOM 365 CG ASP A 21 3.968 6.001 4.052 1.00 5.44 C ATOM 366 OD1 ASP A 21 2.856 6.341 4.517 1.00 3.42 O ATOM 367 OD2 ASP A 21 4.929 6.796 4.007 1.00 11.34 O ATOM 0 H ASP A 21 5.862 4.145 5.310 1.00 75.22 H new ATOM 0 HA ASP A 21 3.109 3.652 5.193 1.00 12.03 H new ATOM 0 HB2 ASP A 21 5.121 4.482 3.047 1.00 5.33 H new ATOM 0 HB3 ASP A 21 3.399 4.395 2.731 1.00 5.33 H new ATOM 372 N ASP A 22 4.896 1.628 3.207 1.00 2.24 N ATOM 373 CA ASP A 22 4.857 0.391 2.396 1.00 52.02 C ATOM 374 C ASP A 22 4.634 -0.888 3.243 1.00 60.52 C ATOM 375 O ASP A 22 4.029 -1.859 2.766 1.00 73.02 O ATOM 376 CB ASP A 22 6.119 0.277 1.507 1.00 45.00 C ATOM 377 CG ASP A 22 7.473 0.338 2.243 1.00 52.23 C ATOM 378 OD1 ASP A 22 7.747 -0.526 3.102 1.00 60.32 O ATOM 379 OD2 ASP A 22 8.285 1.236 1.936 1.00 73.30 O ATOM 0 H ASP A 22 5.800 2.101 3.197 1.00 2.24 H new ATOM 0 HA ASP A 22 3.985 0.469 1.746 1.00 52.02 H new ATOM 0 HB2 ASP A 22 6.069 -0.663 0.958 1.00 45.00 H new ATOM 0 HB3 ASP A 22 6.093 1.079 0.769 1.00 45.00 H new ATOM 384 N ARG A 23 5.140 -0.878 4.488 1.00 73.10 N ATOM 385 CA ARG A 23 4.935 -1.986 5.448 1.00 15.41 C ATOM 386 C ARG A 23 3.429 -2.166 5.777 1.00 12.35 C ATOM 387 O ARG A 23 2.934 -3.290 5.838 1.00 73.52 O ATOM 388 CB ARG A 23 5.745 -1.733 6.745 1.00 2.14 C ATOM 389 CG ARG A 23 5.766 -2.914 7.746 1.00 73.33 C ATOM 390 CD ARG A 23 6.660 -2.631 8.970 1.00 22.23 C ATOM 391 NE ARG A 23 6.785 -3.803 9.856 1.00 54.31 N ATOM 392 CZ ARG A 23 7.822 -4.067 10.626 1.00 71.22 C ATOM 393 NH1 ARG A 23 8.863 -3.287 10.658 1.00 53.31 N ATOM 394 NH2 ARG A 23 7.807 -5.125 11.362 1.00 72.20 N ATOM 0 H ARG A 23 5.699 -0.110 4.859 1.00 73.10 H new ATOM 0 HA ARG A 23 5.293 -2.906 4.985 1.00 15.41 H new ATOM 0 HB2 ARG A 23 6.772 -1.490 6.472 1.00 2.14 H new ATOM 0 HB3 ARG A 23 5.333 -0.858 7.248 1.00 2.14 H new ATOM 0 HG2 ARG A 23 4.750 -3.120 8.082 1.00 73.33 H new ATOM 0 HG3 ARG A 23 6.122 -3.811 7.239 1.00 73.33 H new ATOM 0 HD2 ARG A 23 7.651 -2.328 8.631 1.00 22.23 H new ATOM 0 HD3 ARG A 23 6.246 -1.795 9.534 1.00 22.23 H new ATOM 0 HE ARG A 23 6.007 -4.462 9.875 1.00 54.31 H new ATOM 0 HH11 ARG A 23 8.890 -2.448 10.078 1.00 53.31 H new ATOM 0 HH12 ARG A 23 9.652 -3.514 11.263 1.00 53.31 H new ATOM 0 HH21 ARG A 23 6.999 -5.747 11.344 1.00 72.20 H new ATOM 0 HH22 ARG A 23 8.603 -5.340 11.962 1.00 72.20 H new ATOM 408 N VAL A 24 2.723 -1.030 5.970 1.00 61.33 N ATOM 409 CA VAL A 24 1.266 -1.010 6.250 1.00 12.51 C ATOM 410 C VAL A 24 0.438 -1.396 4.990 1.00 41.11 C ATOM 411 O VAL A 24 -0.618 -2.032 5.115 1.00 72.11 O ATOM 412 CB VAL A 24 0.814 0.389 6.818 1.00 0.24 C ATOM 413 CG1 VAL A 24 -0.713 0.459 7.076 1.00 21.33 C ATOM 414 CG2 VAL A 24 1.592 0.737 8.112 1.00 61.43 C ATOM 0 H VAL A 24 3.144 -0.102 5.937 1.00 61.33 H new ATOM 0 HA VAL A 24 1.070 -1.761 7.015 1.00 12.51 H new ATOM 0 HB VAL A 24 1.048 1.128 6.051 1.00 0.24 H new ATOM 0 HG11 VAL A 24 -0.971 1.443 7.467 1.00 21.33 H new ATOM 0 HG12 VAL A 24 -1.248 0.287 6.142 1.00 21.33 H new ATOM 0 HG13 VAL A 24 -0.995 -0.304 7.801 1.00 21.33 H new ATOM 0 HG21 VAL A 24 1.263 1.707 8.485 1.00 61.43 H new ATOM 0 HG22 VAL A 24 1.402 -0.026 8.867 1.00 61.43 H new ATOM 0 HG23 VAL A 24 2.660 0.775 7.896 1.00 61.43 H new ATOM 424 N ILE A 25 0.936 -1.030 3.779 1.00 15.13 N ATOM 425 CA ILE A 25 0.325 -1.483 2.496 1.00 23.53 C ATOM 426 C ILE A 25 0.296 -3.032 2.432 1.00 20.31 C ATOM 427 O ILE A 25 -0.772 -3.642 2.320 1.00 12.22 O ATOM 428 CB ILE A 25 1.077 -0.910 1.222 1.00 5.31 C ATOM 429 CG1 ILE A 25 0.957 0.646 1.144 1.00 13.51 C ATOM 430 CG2 ILE A 25 0.550 -1.554 -0.092 1.00 64.31 C ATOM 431 CD1 ILE A 25 1.786 1.304 0.040 1.00 31.41 C ATOM 0 H ILE A 25 1.751 -0.428 3.662 1.00 15.13 H new ATOM 0 HA ILE A 25 -0.692 -1.090 2.477 1.00 23.53 H new ATOM 0 HB ILE A 25 2.130 -1.171 1.331 1.00 5.31 H new ATOM 0 HG12 ILE A 25 -0.091 0.907 0.996 1.00 13.51 H new ATOM 0 HG13 ILE A 25 1.258 1.067 2.103 1.00 13.51 H new ATOM 0 HG21 ILE A 25 1.088 -1.137 -0.943 1.00 64.31 H new ATOM 0 HG22 ILE A 25 0.706 -2.632 -0.057 1.00 64.31 H new ATOM 0 HG23 ILE A 25 -0.514 -1.345 -0.198 1.00 64.31 H new ATOM 0 HD11 ILE A 25 1.636 2.383 0.067 1.00 31.41 H new ATOM 0 HD12 ILE A 25 2.841 1.080 0.195 1.00 31.41 H new ATOM 0 HD13 ILE A 25 1.472 0.918 -0.930 1.00 31.41 H new ATOM 443 N LEU A 26 1.488 -3.642 2.558 1.00 52.54 N ATOM 444 CA LEU A 26 1.656 -5.114 2.551 1.00 15.13 C ATOM 445 C LEU A 26 0.911 -5.793 3.727 1.00 71.21 C ATOM 446 O LEU A 26 0.398 -6.908 3.585 1.00 21.44 O ATOM 447 CB LEU A 26 3.170 -5.467 2.588 1.00 51.31 C ATOM 448 CG LEU A 26 3.994 -5.029 1.339 1.00 35.04 C ATOM 449 CD1 LEU A 26 5.488 -5.395 1.492 1.00 63.22 C ATOM 450 CD2 LEU A 26 3.397 -5.616 0.036 1.00 41.14 C ATOM 0 H LEU A 26 2.365 -3.132 2.668 1.00 52.54 H new ATOM 0 HA LEU A 26 1.213 -5.497 1.632 1.00 15.13 H new ATOM 0 HB2 LEU A 26 3.611 -5.006 3.472 1.00 51.31 H new ATOM 0 HB3 LEU A 26 3.271 -6.546 2.707 1.00 51.31 H new ATOM 0 HG LEU A 26 3.930 -3.943 1.268 1.00 35.04 H new ATOM 0 HD11 LEU A 26 6.034 -5.076 0.604 1.00 63.22 H new ATOM 0 HD12 LEU A 26 5.897 -4.894 2.369 1.00 63.22 H new ATOM 0 HD13 LEU A 26 5.588 -6.474 1.611 1.00 63.22 H new ATOM 0 HD21 LEU A 26 3.994 -5.292 -0.816 1.00 41.14 H new ATOM 0 HD22 LEU A 26 3.404 -6.705 0.091 1.00 41.14 H new ATOM 0 HD23 LEU A 26 2.372 -5.265 -0.085 1.00 41.14 H new ATOM 462 N LEU A 27 0.844 -5.093 4.873 1.00 51.05 N ATOM 463 CA LEU A 27 0.155 -5.574 6.094 1.00 24.12 C ATOM 464 C LEU A 27 -1.356 -5.791 5.845 1.00 22.05 C ATOM 465 O LEU A 27 -1.871 -6.886 6.057 1.00 45.43 O ATOM 466 CB LEU A 27 0.380 -4.562 7.257 1.00 71.32 C ATOM 467 CG LEU A 27 -0.225 -4.926 8.648 1.00 60.33 C ATOM 468 CD1 LEU A 27 0.361 -6.245 9.197 1.00 70.32 C ATOM 469 CD2 LEU A 27 -0.019 -3.767 9.655 1.00 31.42 C ATOM 0 H LEU A 27 1.267 -4.172 4.984 1.00 51.05 H new ATOM 0 HA LEU A 27 0.580 -6.539 6.370 1.00 24.12 H new ATOM 0 HB2 LEU A 27 1.454 -4.425 7.382 1.00 71.32 H new ATOM 0 HB3 LEU A 27 -0.031 -3.600 6.951 1.00 71.32 H new ATOM 0 HG LEU A 27 -1.296 -5.077 8.513 1.00 60.33 H new ATOM 0 HD11 LEU A 27 -0.085 -6.465 10.167 1.00 70.32 H new ATOM 0 HD12 LEU A 27 0.141 -7.057 8.504 1.00 70.32 H new ATOM 0 HD13 LEU A 27 1.441 -6.145 9.308 1.00 70.32 H new ATOM 0 HD21 LEU A 27 -0.448 -4.042 10.619 1.00 31.42 H new ATOM 0 HD22 LEU A 27 1.047 -3.574 9.774 1.00 31.42 H new ATOM 0 HD23 LEU A 27 -0.511 -2.869 9.281 1.00 31.42 H new ATOM 481 N GLU A 28 -2.039 -4.745 5.350 1.00 75.23 N ATOM 482 CA GLU A 28 -3.498 -4.780 5.082 1.00 42.44 C ATOM 483 C GLU A 28 -3.860 -5.582 3.816 1.00 14.31 C ATOM 484 O GLU A 28 -4.995 -6.062 3.679 1.00 53.20 O ATOM 485 CB GLU A 28 -4.048 -3.343 5.000 1.00 13.03 C ATOM 486 CG GLU A 28 -3.953 -2.574 6.327 1.00 32.22 C ATOM 487 CD GLU A 28 -4.694 -3.281 7.481 1.00 63.32 C ATOM 488 OE1 GLU A 28 -5.938 -3.377 7.421 1.00 53.50 O ATOM 489 OE2 GLU A 28 -4.038 -3.761 8.435 1.00 74.11 O ATOM 0 H GLU A 28 -1.603 -3.851 5.123 1.00 75.23 H new ATOM 0 HA GLU A 28 -3.968 -5.303 5.915 1.00 42.44 H new ATOM 0 HB2 GLU A 28 -3.501 -2.796 4.232 1.00 13.03 H new ATOM 0 HB3 GLU A 28 -5.090 -3.379 4.684 1.00 13.03 H new ATOM 0 HG2 GLU A 28 -2.904 -2.451 6.596 1.00 32.22 H new ATOM 0 HG3 GLU A 28 -4.367 -1.575 6.193 1.00 32.22 H new ATOM 496 N CYS A 29 -2.898 -5.723 2.898 1.00 54.11 N ATOM 497 CA CYS A 29 -3.038 -6.612 1.717 1.00 52.01 C ATOM 498 C CYS A 29 -3.020 -8.109 2.132 1.00 25.40 C ATOM 499 O CYS A 29 -3.622 -8.955 1.467 1.00 11.52 O ATOM 500 CB CYS A 29 -1.946 -6.318 0.665 1.00 1.23 C ATOM 501 SG CYS A 29 -2.096 -4.691 -0.110 1.00 13.14 S ATOM 0 H CYS A 29 -2.004 -5.233 2.942 1.00 54.11 H new ATOM 0 HA CYS A 29 -4.007 -6.404 1.263 1.00 52.01 H new ATOM 0 HB2 CYS A 29 -0.968 -6.395 1.140 1.00 1.23 H new ATOM 0 HB3 CYS A 29 -1.986 -7.084 -0.110 1.00 1.23 H new ATOM 0 HG CYS A 29 -1.610 -3.785 0.686 1.00 13.14 H new ATOM 507 N GLN A 30 -2.304 -8.425 3.225 1.00 52.01 N ATOM 508 CA GLN A 30 -2.291 -9.786 3.830 1.00 61.35 C ATOM 509 C GLN A 30 -3.374 -9.939 4.937 1.00 32.31 C ATOM 510 O GLN A 30 -3.763 -11.060 5.278 1.00 13.10 O ATOM 511 CB GLN A 30 -0.881 -10.089 4.401 1.00 71.25 C ATOM 512 CG GLN A 30 0.236 -10.108 3.330 1.00 54.43 C ATOM 513 CD GLN A 30 1.634 -10.318 3.914 1.00 52.13 C ATOM 514 OE1 GLN A 30 2.102 -11.444 4.063 1.00 54.54 O ATOM 515 NE2 GLN A 30 2.320 -9.237 4.238 1.00 40.04 N ATOM 0 H GLN A 30 -1.717 -7.753 3.719 1.00 52.01 H new ATOM 0 HA GLN A 30 -2.529 -10.507 3.047 1.00 61.35 H new ATOM 0 HB2 GLN A 30 -0.636 -9.341 5.155 1.00 71.25 H new ATOM 0 HB3 GLN A 30 -0.904 -11.055 4.906 1.00 71.25 H new ATOM 0 HG2 GLN A 30 0.027 -10.901 2.612 1.00 54.43 H new ATOM 0 HG3 GLN A 30 0.218 -9.167 2.780 1.00 54.43 H new ATOM 0 HE21 GLN A 30 1.909 -8.313 4.105 1.00 40.04 H new ATOM 0 HE22 GLN A 30 3.261 -9.326 4.622 1.00 40.04 H new ATOM 524 N LYS A 31 -3.849 -8.802 5.487 1.00 61.51 N ATOM 525 CA LYS A 31 -4.883 -8.773 6.552 1.00 4.05 C ATOM 526 C LYS A 31 -6.299 -8.944 5.941 1.00 4.30 C ATOM 527 O LYS A 31 -6.968 -9.956 6.164 1.00 35.12 O ATOM 528 CB LYS A 31 -4.784 -7.435 7.344 1.00 42.35 C ATOM 529 CG LYS A 31 -5.743 -7.302 8.550 1.00 2.10 C ATOM 530 CD LYS A 31 -5.467 -8.351 9.649 1.00 73.10 C ATOM 531 CE LYS A 31 -6.374 -8.177 10.876 1.00 60.22 C ATOM 532 NZ LYS A 31 -6.078 -9.173 11.935 1.00 71.41 N ATOM 0 H LYS A 31 -3.528 -7.875 5.207 1.00 61.51 H new ATOM 0 HA LYS A 31 -4.709 -9.602 7.238 1.00 4.05 H new ATOM 0 HB2 LYS A 31 -3.761 -7.320 7.701 1.00 42.35 H new ATOM 0 HB3 LYS A 31 -4.976 -6.611 6.657 1.00 42.35 H new ATOM 0 HG2 LYS A 31 -5.649 -6.303 8.975 1.00 2.10 H new ATOM 0 HG3 LYS A 31 -6.772 -7.406 8.204 1.00 2.10 H new ATOM 0 HD2 LYS A 31 -5.609 -9.350 9.236 1.00 73.10 H new ATOM 0 HD3 LYS A 31 -4.425 -8.280 9.960 1.00 73.10 H new ATOM 0 HE2 LYS A 31 -6.249 -7.172 11.279 1.00 60.22 H new ATOM 0 HE3 LYS A 31 -7.416 -8.271 10.572 1.00 60.22 H new ATOM 0 HZ1 LYS A 31 -6.713 -9.019 12.744 1.00 71.41 H new ATOM 0 HZ2 LYS A 31 -6.222 -10.132 11.560 1.00 71.41 H new ATOM 0 HZ3 LYS A 31 -5.091 -9.067 12.245 1.00 71.41 H new ATOM 546 N ARG A 32 -6.731 -7.933 5.170 1.00 42.42 N ATOM 547 CA ARG A 32 -8.064 -7.892 4.528 1.00 24.13 C ATOM 548 C ARG A 32 -8.028 -8.475 3.093 1.00 11.50 C ATOM 549 O ARG A 32 -8.954 -9.187 2.677 1.00 30.31 O ATOM 550 CB ARG A 32 -8.582 -6.423 4.521 1.00 31.33 C ATOM 551 CG ARG A 32 -8.907 -5.876 5.934 1.00 64.25 C ATOM 552 CD ARG A 32 -9.355 -4.397 5.935 1.00 72.03 C ATOM 553 NE ARG A 32 -10.107 -4.061 7.164 1.00 4.01 N ATOM 554 CZ ARG A 32 -9.735 -3.219 8.106 1.00 71.33 C ATOM 555 NH1 ARG A 32 -8.578 -2.647 8.095 1.00 33.23 N ATOM 556 NH2 ARG A 32 -10.536 -2.991 9.094 1.00 43.41 N ATOM 0 H ARG A 32 -6.162 -7.110 4.970 1.00 42.42 H new ATOM 0 HA ARG A 32 -8.748 -8.516 5.103 1.00 24.13 H new ATOM 0 HB2 ARG A 32 -7.832 -5.784 4.056 1.00 31.33 H new ATOM 0 HB3 ARG A 32 -9.478 -6.365 3.903 1.00 31.33 H new ATOM 0 HG2 ARG A 32 -9.693 -6.486 6.379 1.00 64.25 H new ATOM 0 HG3 ARG A 32 -8.026 -5.981 6.567 1.00 64.25 H new ATOM 0 HD2 ARG A 32 -8.481 -3.751 5.853 1.00 72.03 H new ATOM 0 HD3 ARG A 32 -9.978 -4.203 5.061 1.00 72.03 H new ATOM 0 HE ARG A 32 -11.004 -4.529 7.295 1.00 4.01 H new ATOM 0 HH11 ARG A 32 -7.920 -2.842 7.341 1.00 33.23 H new ATOM 0 HH12 ARG A 32 -8.322 -2.000 8.841 1.00 33.23 H new ATOM 0 HH21 ARG A 32 -11.441 -3.460 9.136 1.00 43.41 H new ATOM 0 HH22 ARG A 32 -10.264 -2.342 9.832 1.00 43.41 H new ATOM 570 N GLY A 33 -6.959 -8.158 2.342 1.00 12.13 N ATOM 571 CA GLY A 33 -6.801 -8.611 0.941 1.00 41.33 C ATOM 572 C GLY A 33 -6.247 -7.509 0.024 1.00 52.14 C ATOM 573 O GLY A 33 -6.284 -6.341 0.393 1.00 22.11 O ATOM 0 H GLY A 33 -6.185 -7.587 2.681 1.00 12.13 H new ATOM 0 HA2 GLY A 33 -6.132 -9.471 0.914 1.00 41.33 H new ATOM 0 HA3 GLY A 33 -7.766 -8.945 0.560 1.00 41.33 H new ATOM 577 N PRO A 34 -5.719 -7.842 -1.193 1.00 20.21 N ATOM 578 CA PRO A 34 -5.159 -6.829 -2.145 1.00 51.20 C ATOM 579 C PRO A 34 -6.239 -6.132 -3.031 1.00 62.44 C ATOM 580 O PRO A 34 -5.976 -5.788 -4.191 1.00 11.31 O ATOM 581 CB PRO A 34 -4.196 -7.706 -2.984 1.00 20.04 C ATOM 582 CG PRO A 34 -4.879 -9.041 -3.060 1.00 71.04 C ATOM 583 CD PRO A 34 -5.590 -9.226 -1.728 1.00 25.42 C ATOM 0 HA PRO A 34 -4.688 -5.985 -1.642 1.00 51.20 H new ATOM 0 HB2 PRO A 34 -4.037 -7.284 -3.976 1.00 20.04 H new ATOM 0 HB3 PRO A 34 -3.217 -7.786 -2.511 1.00 20.04 H new ATOM 0 HG2 PRO A 34 -5.588 -9.070 -3.888 1.00 71.04 H new ATOM 0 HG3 PRO A 34 -4.157 -9.839 -3.231 1.00 71.04 H new ATOM 0 HD2 PRO A 34 -6.565 -9.696 -1.858 1.00 25.42 H new ATOM 0 HD3 PRO A 34 -5.016 -9.862 -1.054 1.00 25.42 H new ATOM 591 N SER A 35 -7.430 -5.877 -2.451 1.00 23.11 N ATOM 592 CA SER A 35 -8.580 -5.264 -3.168 1.00 73.52 C ATOM 593 C SER A 35 -8.438 -3.728 -3.270 1.00 30.05 C ATOM 594 O SER A 35 -7.694 -3.112 -2.498 1.00 5.41 O ATOM 595 CB SER A 35 -9.914 -5.598 -2.447 1.00 75.24 C ATOM 596 OG SER A 35 -10.024 -4.920 -1.200 1.00 63.55 O ATOM 0 H SER A 35 -7.627 -6.088 -1.473 1.00 23.11 H new ATOM 0 HA SER A 35 -8.587 -5.683 -4.174 1.00 73.52 H new ATOM 0 HB2 SER A 35 -10.752 -5.321 -3.087 1.00 75.24 H new ATOM 0 HB3 SER A 35 -9.979 -6.674 -2.283 1.00 75.24 H new ATOM 0 HG SER A 35 -10.876 -5.153 -0.775 1.00 63.55 H new ATOM 602 N SER A 36 -9.190 -3.112 -4.207 1.00 72.11 N ATOM 603 CA SER A 36 -9.252 -1.630 -4.354 1.00 65.22 C ATOM 604 C SER A 36 -9.939 -0.964 -3.134 1.00 63.22 C ATOM 605 O SER A 36 -9.721 0.220 -2.853 1.00 32.22 O ATOM 606 CB SER A 36 -9.983 -1.237 -5.657 1.00 2.51 C ATOM 607 OG SER A 36 -11.346 -1.640 -5.628 1.00 62.50 O ATOM 0 H SER A 36 -9.768 -3.616 -4.880 1.00 72.11 H new ATOM 0 HA SER A 36 -8.226 -1.266 -4.403 1.00 65.22 H new ATOM 0 HB2 SER A 36 -9.924 -0.158 -5.798 1.00 2.51 H new ATOM 0 HB3 SER A 36 -9.484 -1.698 -6.509 1.00 2.51 H new ATOM 0 HG SER A 36 -11.783 -1.376 -6.465 1.00 62.50 H new ATOM 613 N LYS A 37 -10.779 -1.746 -2.427 1.00 54.11 N ATOM 614 CA LYS A 37 -11.419 -1.323 -1.156 1.00 65.13 C ATOM 615 C LYS A 37 -10.388 -1.220 -0.010 1.00 13.14 C ATOM 616 O LYS A 37 -10.514 -0.376 0.883 1.00 30.53 O ATOM 617 CB LYS A 37 -12.549 -2.311 -0.770 1.00 31.21 C ATOM 618 CG LYS A 37 -13.677 -2.417 -1.821 1.00 34.53 C ATOM 619 CD LYS A 37 -14.773 -3.421 -1.405 1.00 60.55 C ATOM 620 CE LYS A 37 -15.910 -3.516 -2.435 1.00 60.12 C ATOM 621 NZ LYS A 37 -16.947 -4.505 -2.039 1.00 4.20 N ATOM 0 H LYS A 37 -11.036 -2.689 -2.717 1.00 54.11 H new ATOM 0 HA LYS A 37 -11.846 -0.333 -1.312 1.00 65.13 H new ATOM 0 HB2 LYS A 37 -12.116 -3.299 -0.615 1.00 31.21 H new ATOM 0 HB3 LYS A 37 -12.981 -2.000 0.181 1.00 31.21 H new ATOM 0 HG2 LYS A 37 -14.125 -1.435 -1.970 1.00 34.53 H new ATOM 0 HG3 LYS A 37 -13.252 -2.722 -2.777 1.00 34.53 H new ATOM 0 HD2 LYS A 37 -14.326 -4.406 -1.271 1.00 60.55 H new ATOM 0 HD3 LYS A 37 -15.185 -3.124 -0.441 1.00 60.55 H new ATOM 0 HE2 LYS A 37 -16.372 -2.536 -2.555 1.00 60.12 H new ATOM 0 HE3 LYS A 37 -15.497 -3.794 -3.405 1.00 60.12 H new ATOM 0 HZ1 LYS A 37 -17.693 -4.535 -2.763 1.00 4.20 H new ATOM 0 HZ2 LYS A 37 -16.513 -5.446 -1.950 1.00 4.20 H new ATOM 0 HZ3 LYS A 37 -17.361 -4.227 -1.126 1.00 4.20 H new ATOM 635 N THR A 38 -9.357 -2.078 -0.061 1.00 72.31 N ATOM 636 CA THR A 38 -8.265 -2.086 0.935 1.00 72.04 C ATOM 637 C THR A 38 -7.285 -0.938 0.637 1.00 72.04 C ATOM 638 O THR A 38 -6.773 -0.298 1.548 1.00 41.21 O ATOM 639 CB THR A 38 -7.504 -3.453 0.951 1.00 31.22 C ATOM 640 OG1 THR A 38 -8.426 -4.518 1.250 1.00 11.02 O ATOM 641 CG2 THR A 38 -6.354 -3.478 1.977 1.00 4.42 C ATOM 0 H THR A 38 -9.254 -2.785 -0.789 1.00 72.31 H new ATOM 0 HA THR A 38 -8.707 -1.946 1.921 1.00 72.04 H new ATOM 0 HB THR A 38 -7.068 -3.588 -0.039 1.00 31.22 H new ATOM 0 HG1 THR A 38 -8.998 -4.683 0.472 1.00 11.02 H new ATOM 0 HG21 THR A 38 -5.860 -4.449 1.946 1.00 4.42 H new ATOM 0 HG22 THR A 38 -5.634 -2.697 1.735 1.00 4.42 H new ATOM 0 HG23 THR A 38 -6.754 -3.306 2.976 1.00 4.42 H new ATOM 649 N PHE A 39 -7.052 -0.674 -0.662 1.00 64.35 N ATOM 650 CA PHE A 39 -6.266 0.491 -1.129 1.00 60.12 C ATOM 651 C PHE A 39 -6.969 1.828 -0.772 1.00 73.42 C ATOM 652 O PHE A 39 -6.308 2.838 -0.515 1.00 0.02 O ATOM 653 CB PHE A 39 -6.027 0.397 -2.659 1.00 45.02 C ATOM 654 CG PHE A 39 -5.243 -0.838 -3.113 1.00 23.55 C ATOM 655 CD1 PHE A 39 -4.140 -1.296 -2.392 1.00 11.25 C ATOM 656 CD2 PHE A 39 -5.608 -1.539 -4.266 1.00 4.34 C ATOM 657 CE1 PHE A 39 -3.437 -2.408 -2.803 1.00 71.31 C ATOM 658 CE2 PHE A 39 -4.901 -2.653 -4.676 1.00 42.40 C ATOM 659 CZ PHE A 39 -3.820 -3.087 -3.943 1.00 34.23 C ATOM 0 H PHE A 39 -7.402 -1.260 -1.420 1.00 64.35 H new ATOM 0 HA PHE A 39 -5.304 0.475 -0.618 1.00 60.12 H new ATOM 0 HB2 PHE A 39 -6.993 0.403 -3.164 1.00 45.02 H new ATOM 0 HB3 PHE A 39 -5.492 1.289 -2.984 1.00 45.02 H new ATOM 0 HD1 PHE A 39 -3.833 -0.772 -1.499 1.00 11.25 H new ATOM 0 HD2 PHE A 39 -6.456 -1.205 -4.845 1.00 4.34 H new ATOM 0 HE1 PHE A 39 -2.585 -2.749 -2.233 1.00 71.31 H new ATOM 0 HE2 PHE A 39 -5.196 -3.182 -5.570 1.00 42.40 H new ATOM 0 HZ PHE A 39 -3.270 -3.961 -4.260 1.00 34.23 H new ATOM 669 N ALA A 40 -8.318 1.806 -0.757 1.00 32.14 N ATOM 670 CA ALA A 40 -9.149 2.949 -0.304 1.00 74.33 C ATOM 671 C ALA A 40 -8.967 3.210 1.216 1.00 1.22 C ATOM 672 O ALA A 40 -8.911 4.364 1.659 1.00 10.41 O ATOM 673 CB ALA A 40 -10.624 2.691 -0.641 1.00 14.21 C ATOM 0 H ALA A 40 -8.864 0.999 -1.057 1.00 32.14 H new ATOM 0 HA ALA A 40 -8.819 3.844 -0.831 1.00 74.33 H new ATOM 0 HB1 ALA A 40 -11.227 3.535 -0.305 1.00 14.21 H new ATOM 0 HB2 ALA A 40 -10.735 2.572 -1.719 1.00 14.21 H new ATOM 0 HB3 ALA A 40 -10.959 1.783 -0.139 1.00 14.21 H new ATOM 679 N TYR A 41 -8.874 2.116 2.001 1.00 62.15 N ATOM 680 CA TYR A 41 -8.529 2.176 3.445 1.00 71.11 C ATOM 681 C TYR A 41 -7.100 2.748 3.647 1.00 32.32 C ATOM 682 O TYR A 41 -6.904 3.664 4.435 1.00 24.22 O ATOM 683 CB TYR A 41 -8.651 0.762 4.088 1.00 35.01 C ATOM 684 CG TYR A 41 -8.181 0.689 5.563 1.00 25.44 C ATOM 685 CD1 TYR A 41 -8.926 1.283 6.585 1.00 41.33 C ATOM 686 CD2 TYR A 41 -6.995 0.035 5.923 1.00 72.20 C ATOM 687 CE1 TYR A 41 -8.505 1.233 7.900 1.00 0.31 C ATOM 688 CE2 TYR A 41 -6.577 -0.017 7.236 1.00 43.04 C ATOM 689 CZ TYR A 41 -7.334 0.582 8.219 1.00 3.02 C ATOM 690 OH TYR A 41 -6.910 0.528 9.533 1.00 21.31 O ATOM 0 H TYR A 41 -9.034 1.169 1.658 1.00 62.15 H new ATOM 0 HA TYR A 41 -9.233 2.845 3.940 1.00 71.11 H new ATOM 0 HB2 TYR A 41 -9.691 0.440 4.034 1.00 35.01 H new ATOM 0 HB3 TYR A 41 -8.067 0.056 3.498 1.00 35.01 H new ATOM 0 HD1 TYR A 41 -9.848 1.791 6.343 1.00 41.33 H new ATOM 0 HD2 TYR A 41 -6.397 -0.437 5.158 1.00 72.20 H new ATOM 0 HE1 TYR A 41 -9.092 1.703 8.675 1.00 0.31 H new ATOM 0 HE2 TYR A 41 -5.659 -0.525 7.493 1.00 43.04 H new ATOM 0 HH TYR A 41 -6.693 -0.398 9.769 1.00 21.31 H new ATOM 700 N LEU A 42 -6.134 2.194 2.892 1.00 15.31 N ATOM 701 CA LEU A 42 -4.697 2.584 2.930 1.00 41.13 C ATOM 702 C LEU A 42 -4.454 4.044 2.480 1.00 53.13 C ATOM 703 O LEU A 42 -3.448 4.648 2.857 1.00 50.15 O ATOM 704 CB LEU A 42 -3.882 1.595 2.063 1.00 23.03 C ATOM 705 CG LEU A 42 -3.760 0.153 2.650 1.00 30.12 C ATOM 706 CD1 LEU A 42 -3.218 -0.853 1.610 1.00 64.05 C ATOM 707 CD2 LEU A 42 -2.893 0.168 3.930 1.00 65.11 C ATOM 0 H LEU A 42 -6.325 1.448 2.223 1.00 15.31 H new ATOM 0 HA LEU A 42 -4.365 2.533 3.967 1.00 41.13 H new ATOM 0 HB2 LEU A 42 -4.344 1.533 1.078 1.00 23.03 H new ATOM 0 HB3 LEU A 42 -2.880 2.000 1.921 1.00 23.03 H new ATOM 0 HG LEU A 42 -4.761 -0.186 2.916 1.00 30.12 H new ATOM 0 HD11 LEU A 42 -3.150 -1.842 2.062 1.00 64.05 H new ATOM 0 HD12 LEU A 42 -3.892 -0.891 0.754 1.00 64.05 H new ATOM 0 HD13 LEU A 42 -2.229 -0.537 1.279 1.00 64.05 H new ATOM 0 HD21 LEU A 42 -2.816 -0.843 4.329 1.00 65.11 H new ATOM 0 HD22 LEU A 42 -1.897 0.540 3.690 1.00 65.11 H new ATOM 0 HD23 LEU A 42 -3.354 0.818 4.674 1.00 65.11 H new ATOM 719 N ALA A 43 -5.380 4.595 1.683 1.00 45.50 N ATOM 720 CA ALA A 43 -5.398 6.033 1.341 1.00 3.32 C ATOM 721 C ALA A 43 -5.581 6.904 2.611 1.00 21.04 C ATOM 722 O ALA A 43 -4.760 7.768 2.916 1.00 15.53 O ATOM 723 CB ALA A 43 -6.514 6.319 0.323 1.00 4.10 C ATOM 0 H ALA A 43 -6.138 4.062 1.256 1.00 45.50 H new ATOM 0 HA ALA A 43 -4.439 6.293 0.893 1.00 3.32 H new ATOM 0 HB1 ALA A 43 -6.519 7.381 0.077 1.00 4.10 H new ATOM 0 HB2 ALA A 43 -6.338 5.738 -0.582 1.00 4.10 H new ATOM 0 HB3 ALA A 43 -7.477 6.041 0.751 1.00 4.10 H new ATOM 729 N ALA A 44 -6.655 6.620 3.364 1.00 35.04 N ATOM 730 CA ALA A 44 -6.987 7.333 4.623 1.00 63.43 C ATOM 731 C ALA A 44 -6.032 6.951 5.788 1.00 60.45 C ATOM 732 O ALA A 44 -5.798 7.745 6.708 1.00 35.32 O ATOM 733 CB ALA A 44 -8.448 7.049 5.003 1.00 64.04 C ATOM 0 H ALA A 44 -7.324 5.889 3.123 1.00 35.04 H new ATOM 0 HA ALA A 44 -6.855 8.401 4.448 1.00 63.43 H new ATOM 0 HB1 ALA A 44 -8.692 7.572 5.927 1.00 64.04 H new ATOM 0 HB2 ALA A 44 -9.105 7.396 4.206 1.00 64.04 H new ATOM 0 HB3 ALA A 44 -8.585 5.977 5.146 1.00 64.04 H new ATOM 739 N LYS A 45 -5.486 5.723 5.729 1.00 13.43 N ATOM 740 CA LYS A 45 -4.602 5.154 6.773 1.00 71.32 C ATOM 741 C LYS A 45 -3.181 5.761 6.699 1.00 41.04 C ATOM 742 O LYS A 45 -2.542 6.027 7.729 1.00 45.34 O ATOM 743 CB LYS A 45 -4.541 3.603 6.610 1.00 32.43 C ATOM 744 CG LYS A 45 -3.813 2.827 7.735 1.00 4.01 C ATOM 745 CD LYS A 45 -4.447 3.067 9.125 1.00 44.45 C ATOM 746 CE LYS A 45 -3.799 2.220 10.233 1.00 52.45 C ATOM 747 NZ LYS A 45 -4.064 0.771 10.060 1.00 24.54 N ATOM 0 H LYS A 45 -5.646 5.087 4.948 1.00 13.43 H new ATOM 0 HA LYS A 45 -5.014 5.402 7.751 1.00 71.32 H new ATOM 0 HB2 LYS A 45 -5.561 3.225 6.538 1.00 32.43 H new ATOM 0 HB3 LYS A 45 -4.049 3.377 5.664 1.00 32.43 H new ATOM 0 HG2 LYS A 45 -3.834 1.761 7.509 1.00 4.01 H new ATOM 0 HG3 LYS A 45 -2.765 3.127 7.760 1.00 4.01 H new ATOM 0 HD2 LYS A 45 -4.357 4.122 9.382 1.00 44.45 H new ATOM 0 HD3 LYS A 45 -5.512 2.840 9.077 1.00 44.45 H new ATOM 0 HE2 LYS A 45 -2.723 2.393 10.237 1.00 52.45 H new ATOM 0 HE3 LYS A 45 -4.177 2.543 11.203 1.00 52.45 H new ATOM 0 HZ1 LYS A 45 -3.789 0.262 10.924 1.00 24.54 H new ATOM 0 HZ2 LYS A 45 -5.077 0.623 9.879 1.00 24.54 H new ATOM 0 HZ3 LYS A 45 -3.512 0.411 9.255 1.00 24.54 H new ATOM 761 N LEU A 46 -2.696 5.970 5.464 1.00 15.54 N ATOM 762 CA LEU A 46 -1.332 6.490 5.190 1.00 51.51 C ATOM 763 C LEU A 46 -1.339 7.957 4.716 1.00 14.34 C ATOM 764 O LEU A 46 -0.309 8.442 4.242 1.00 22.44 O ATOM 765 CB LEU A 46 -0.662 5.599 4.117 1.00 51.00 C ATOM 766 CG LEU A 46 -0.490 4.107 4.506 1.00 12.25 C ATOM 767 CD1 LEU A 46 0.085 3.296 3.336 1.00 51.33 C ATOM 768 CD2 LEU A 46 0.380 3.968 5.775 1.00 72.54 C ATOM 0 H LEU A 46 -3.236 5.784 4.619 1.00 15.54 H new ATOM 0 HA LEU A 46 -0.771 6.461 6.124 1.00 51.51 H new ATOM 0 HB2 LEU A 46 -1.253 5.653 3.203 1.00 51.00 H new ATOM 0 HB3 LEU A 46 0.320 6.013 3.887 1.00 51.00 H new ATOM 0 HG LEU A 46 -1.474 3.698 4.734 1.00 12.25 H new ATOM 0 HD11 LEU A 46 0.196 2.254 3.635 1.00 51.33 H new ATOM 0 HD12 LEU A 46 -0.591 3.359 2.483 1.00 51.33 H new ATOM 0 HD13 LEU A 46 1.059 3.699 3.058 1.00 51.33 H new ATOM 0 HD21 LEU A 46 0.487 2.913 6.029 1.00 72.54 H new ATOM 0 HD22 LEU A 46 1.364 4.398 5.590 1.00 72.54 H new ATOM 0 HD23 LEU A 46 -0.097 4.494 6.602 1.00 72.54 H new ATOM 780 N ASP A 47 -2.490 8.648 4.861 1.00 31.43 N ATOM 781 CA ASP A 47 -2.739 10.043 4.365 1.00 50.50 C ATOM 782 C ASP A 47 -2.385 10.257 2.856 1.00 20.40 C ATOM 783 O ASP A 47 -2.172 11.393 2.415 1.00 53.22 O ATOM 784 CB ASP A 47 -2.087 11.135 5.298 1.00 75.41 C ATOM 785 CG ASP A 47 -0.547 11.109 5.412 1.00 13.05 C ATOM 786 OD1 ASP A 47 0.148 11.520 4.450 1.00 42.40 O ATOM 787 OD2 ASP A 47 -0.017 10.653 6.451 1.00 31.30 O ATOM 0 H ASP A 47 -3.301 8.252 5.337 1.00 31.43 H new ATOM 0 HA ASP A 47 -3.819 10.177 4.422 1.00 50.50 H new ATOM 0 HB2 ASP A 47 -2.386 12.118 4.934 1.00 75.41 H new ATOM 0 HB3 ASP A 47 -2.506 11.024 6.298 1.00 75.41 H new ATOM 792 N LYS A 48 -2.389 9.164 2.057 1.00 65.33 N ATOM 793 CA LYS A 48 -2.036 9.199 0.607 1.00 15.12 C ATOM 794 C LYS A 48 -3.295 9.037 -0.292 1.00 71.34 C ATOM 795 O LYS A 48 -4.423 9.032 0.203 1.00 10.42 O ATOM 796 CB LYS A 48 -0.987 8.092 0.283 1.00 64.13 C ATOM 797 CG LYS A 48 0.303 8.114 1.149 1.00 71.42 C ATOM 798 CD LYS A 48 0.988 9.503 1.221 1.00 61.03 C ATOM 799 CE LYS A 48 2.330 9.475 1.982 1.00 51.43 C ATOM 800 NZ LYS A 48 2.192 9.014 3.390 1.00 33.12 N ATOM 0 H LYS A 48 -2.635 8.233 2.393 1.00 65.33 H new ATOM 0 HA LYS A 48 -1.601 10.175 0.391 1.00 15.12 H new ATOM 0 HB2 LYS A 48 -1.465 7.119 0.399 1.00 64.13 H new ATOM 0 HB3 LYS A 48 -0.701 8.183 -0.765 1.00 64.13 H new ATOM 0 HG2 LYS A 48 0.056 7.789 2.160 1.00 71.42 H new ATOM 0 HG3 LYS A 48 1.012 7.391 0.746 1.00 71.42 H new ATOM 0 HD2 LYS A 48 1.158 9.871 0.209 1.00 61.03 H new ATOM 0 HD3 LYS A 48 0.315 10.209 1.708 1.00 61.03 H new ATOM 0 HE2 LYS A 48 3.025 8.819 1.457 1.00 51.43 H new ATOM 0 HE3 LYS A 48 2.767 10.474 1.974 1.00 51.43 H new ATOM 0 HZ1 LYS A 48 2.844 9.551 3.997 1.00 33.12 H new ATOM 0 HZ2 LYS A 48 1.215 9.167 3.711 1.00 33.12 H new ATOM 0 HZ3 LYS A 48 2.421 8.001 3.448 1.00 33.12 H new ATOM 814 N ASN A 49 -3.096 8.948 -1.630 1.00 14.44 N ATOM 815 CA ASN A 49 -4.193 8.661 -2.599 1.00 71.04 C ATOM 816 C ASN A 49 -4.229 7.145 -2.945 1.00 23.22 C ATOM 817 O ASN A 49 -3.163 6.532 -3.083 1.00 63.12 O ATOM 818 CB ASN A 49 -4.017 9.500 -3.893 1.00 11.14 C ATOM 819 CG ASN A 49 -4.007 11.008 -3.640 1.00 53.41 C ATOM 820 OD1 ASN A 49 -5.051 11.646 -3.551 1.00 74.14 O ATOM 821 ND2 ASN A 49 -2.824 11.594 -3.558 1.00 0.24 N ATOM 0 H ASN A 49 -2.183 9.071 -2.068 1.00 14.44 H new ATOM 0 HA ASN A 49 -5.139 8.938 -2.133 1.00 71.04 H new ATOM 0 HB2 ASN A 49 -3.084 9.214 -4.379 1.00 11.14 H new ATOM 0 HB3 ASN A 49 -4.824 9.260 -4.586 1.00 11.14 H new ATOM 0 HD21 ASN A 49 -2.763 12.602 -3.417 1.00 0.24 H new ATOM 0 HD22 ASN A 49 -1.973 11.037 -3.636 1.00 0.24 H new ATOM 828 N PRO A 50 -5.446 6.530 -3.148 1.00 42.24 N ATOM 829 CA PRO A 50 -5.585 5.049 -3.311 1.00 11.00 C ATOM 830 C PRO A 50 -4.924 4.503 -4.608 1.00 12.11 C ATOM 831 O PRO A 50 -4.512 3.341 -4.656 1.00 14.04 O ATOM 832 CB PRO A 50 -7.126 4.842 -3.321 1.00 21.23 C ATOM 833 CG PRO A 50 -7.676 6.140 -3.830 1.00 21.44 C ATOM 834 CD PRO A 50 -6.770 7.216 -3.268 1.00 35.22 C ATOM 0 HA PRO A 50 -5.073 4.502 -2.519 1.00 11.00 H new ATOM 0 HB2 PRO A 50 -7.411 4.010 -3.966 1.00 21.23 H new ATOM 0 HB3 PRO A 50 -7.502 4.615 -2.324 1.00 21.23 H new ATOM 0 HG2 PRO A 50 -7.682 6.163 -4.920 1.00 21.44 H new ATOM 0 HG3 PRO A 50 -8.706 6.284 -3.503 1.00 21.44 H new ATOM 0 HD2 PRO A 50 -6.716 8.081 -3.929 1.00 35.22 H new ATOM 0 HD3 PRO A 50 -7.125 7.575 -2.302 1.00 35.22 H new ATOM 842 N ASN A 51 -4.826 5.363 -5.641 1.00 24.22 N ATOM 843 CA ASN A 51 -4.192 5.018 -6.932 1.00 5.12 C ATOM 844 C ASN A 51 -2.654 4.907 -6.792 1.00 22.22 C ATOM 845 O ASN A 51 -2.028 4.034 -7.390 1.00 72.04 O ATOM 846 CB ASN A 51 -4.558 6.081 -7.996 1.00 14.34 C ATOM 847 CG ASN A 51 -6.058 6.142 -8.269 1.00 74.32 C ATOM 848 OD1 ASN A 51 -6.791 6.895 -7.632 1.00 11.51 O ATOM 849 ND2 ASN A 51 -6.529 5.347 -9.212 1.00 0.42 N ATOM 0 H ASN A 51 -5.184 6.317 -5.605 1.00 24.22 H new ATOM 0 HA ASN A 51 -4.568 4.045 -7.248 1.00 5.12 H new ATOM 0 HB2 ASN A 51 -4.213 7.059 -7.661 1.00 14.34 H new ATOM 0 HB3 ASN A 51 -4.032 5.858 -8.924 1.00 14.34 H new ATOM 0 HD21 ASN A 51 -7.526 5.347 -9.428 1.00 0.42 H new ATOM 0 HD22 ASN A 51 -5.896 4.733 -9.724 1.00 0.42 H new ATOM 856 N GLN A 52 -2.064 5.804 -5.990 1.00 11.21 N ATOM 857 CA GLN A 52 -0.614 5.794 -5.692 1.00 51.44 C ATOM 858 C GLN A 52 -0.246 4.594 -4.784 1.00 32.45 C ATOM 859 O GLN A 52 0.837 4.015 -4.911 1.00 31.11 O ATOM 860 CB GLN A 52 -0.169 7.139 -5.040 1.00 11.32 C ATOM 861 CG GLN A 52 -0.064 8.359 -6.004 1.00 73.34 C ATOM 862 CD GLN A 52 -1.388 9.038 -6.402 1.00 5.15 C ATOM 863 OE1 GLN A 52 -2.436 8.420 -6.514 1.00 32.32 O ATOM 864 NE2 GLN A 52 -1.353 10.344 -6.610 1.00 64.53 N ATOM 0 H GLN A 52 -2.572 6.558 -5.527 1.00 11.21 H new ATOM 0 HA GLN A 52 -0.078 5.683 -6.635 1.00 51.44 H new ATOM 0 HB2 GLN A 52 -0.874 7.387 -4.246 1.00 11.32 H new ATOM 0 HB3 GLN A 52 0.802 6.988 -4.568 1.00 11.32 H new ATOM 0 HG2 GLN A 52 0.576 9.108 -5.538 1.00 73.34 H new ATOM 0 HG3 GLN A 52 0.439 8.032 -6.914 1.00 73.34 H new ATOM 0 HE21 GLN A 52 -0.474 10.852 -6.514 1.00 64.53 H new ATOM 0 HE22 GLN A 52 -2.205 10.843 -6.866 1.00 64.53 H new ATOM 873 N VAL A 53 -1.168 4.244 -3.865 1.00 4.31 N ATOM 874 CA VAL A 53 -1.039 3.051 -2.993 1.00 61.51 C ATOM 875 C VAL A 53 -1.010 1.740 -3.831 1.00 20.03 C ATOM 876 O VAL A 53 -0.140 0.890 -3.625 1.00 21.21 O ATOM 877 CB VAL A 53 -2.213 2.982 -1.936 1.00 61.12 C ATOM 878 CG1 VAL A 53 -2.154 1.676 -1.106 1.00 4.52 C ATOM 879 CG2 VAL A 53 -2.207 4.222 -0.998 1.00 1.34 C ATOM 0 H VAL A 53 -2.023 4.777 -3.704 1.00 4.31 H new ATOM 0 HA VAL A 53 -0.094 3.146 -2.459 1.00 61.51 H new ATOM 0 HB VAL A 53 -3.148 2.985 -2.497 1.00 61.12 H new ATOM 0 HG11 VAL A 53 -2.976 1.663 -0.390 1.00 4.52 H new ATOM 0 HG12 VAL A 53 -2.239 0.817 -1.772 1.00 4.52 H new ATOM 0 HG13 VAL A 53 -1.206 1.627 -0.571 1.00 4.52 H new ATOM 0 HG21 VAL A 53 -3.027 4.142 -0.284 1.00 1.34 H new ATOM 0 HG22 VAL A 53 -1.260 4.267 -0.460 1.00 1.34 H new ATOM 0 HG23 VAL A 53 -2.330 5.128 -1.592 1.00 1.34 H new ATOM 889 N SER A 54 -1.957 1.615 -4.790 1.00 34.10 N ATOM 890 CA SER A 54 -2.107 0.401 -5.639 1.00 54.04 C ATOM 891 C SER A 54 -0.892 0.186 -6.568 1.00 74.11 C ATOM 892 O SER A 54 -0.422 -0.947 -6.734 1.00 73.45 O ATOM 893 CB SER A 54 -3.405 0.475 -6.480 1.00 15.11 C ATOM 894 OG SER A 54 -3.389 1.568 -7.386 1.00 61.32 O ATOM 0 H SER A 54 -2.637 2.346 -4.999 1.00 34.10 H new ATOM 0 HA SER A 54 -2.165 -0.452 -4.962 1.00 54.04 H new ATOM 0 HB2 SER A 54 -3.531 -0.455 -7.035 1.00 15.11 H new ATOM 0 HB3 SER A 54 -4.263 0.568 -5.815 1.00 15.11 H new ATOM 0 HG SER A 54 -2.787 2.264 -7.049 1.00 61.32 H new ATOM 900 N GLU A 55 -0.386 1.281 -7.165 1.00 23.14 N ATOM 901 CA GLU A 55 0.817 1.237 -8.031 1.00 72.42 C ATOM 902 C GLU A 55 2.081 0.836 -7.232 1.00 21.34 C ATOM 903 O GLU A 55 2.825 -0.069 -7.633 1.00 54.23 O ATOM 904 CB GLU A 55 1.050 2.599 -8.733 1.00 32.24 C ATOM 905 CG GLU A 55 -0.072 3.031 -9.703 1.00 41.23 C ATOM 906 CD GLU A 55 -0.334 2.022 -10.841 1.00 35.31 C ATOM 907 OE1 GLU A 55 0.574 1.792 -11.667 1.00 5.15 O ATOM 908 OE2 GLU A 55 -1.454 1.462 -10.922 1.00 31.41 O ATOM 0 H GLU A 55 -0.790 2.212 -7.066 1.00 23.14 H new ATOM 0 HA GLU A 55 0.635 0.476 -8.790 1.00 72.42 H new ATOM 0 HB2 GLU A 55 1.167 3.369 -7.970 1.00 32.24 H new ATOM 0 HB3 GLU A 55 1.989 2.551 -9.285 1.00 32.24 H new ATOM 0 HG2 GLU A 55 -0.993 3.174 -9.138 1.00 41.23 H new ATOM 0 HG3 GLU A 55 0.188 3.996 -10.138 1.00 41.23 H new ATOM 915 N ARG A 56 2.293 1.505 -6.082 1.00 60.44 N ATOM 916 CA ARG A 56 3.486 1.294 -5.224 1.00 12.35 C ATOM 917 C ARG A 56 3.440 -0.101 -4.526 1.00 44.20 C ATOM 918 O ARG A 56 4.484 -0.649 -4.169 1.00 33.25 O ATOM 919 CB ARG A 56 3.627 2.480 -4.204 1.00 33.01 C ATOM 920 CG ARG A 56 5.088 2.942 -3.910 1.00 72.53 C ATOM 921 CD ARG A 56 5.825 2.082 -2.869 1.00 65.40 C ATOM 922 NE ARG A 56 7.251 2.469 -2.750 1.00 63.41 N ATOM 923 CZ ARG A 56 7.929 2.585 -1.621 1.00 61.33 C ATOM 924 NH1 ARG A 56 7.338 2.487 -0.477 1.00 31.53 N ATOM 925 NH2 ARG A 56 9.190 2.850 -1.646 1.00 42.44 N ATOM 0 H ARG A 56 1.647 2.206 -5.718 1.00 60.44 H new ATOM 0 HA ARG A 56 4.380 1.290 -5.848 1.00 12.35 H new ATOM 0 HB2 ARG A 56 3.064 3.333 -4.585 1.00 33.01 H new ATOM 0 HB3 ARG A 56 3.161 2.185 -3.264 1.00 33.01 H new ATOM 0 HG2 ARG A 56 5.655 2.930 -4.841 1.00 72.53 H new ATOM 0 HG3 ARG A 56 5.067 3.975 -3.562 1.00 72.53 H new ATOM 0 HD2 ARG A 56 5.337 2.186 -1.900 1.00 65.40 H new ATOM 0 HD3 ARG A 56 5.755 1.031 -3.150 1.00 65.40 H new ATOM 0 HE ARG A 56 7.754 2.663 -3.616 1.00 63.41 H new ATOM 0 HH11 ARG A 56 6.333 2.318 -0.435 1.00 31.53 H new ATOM 0 HH12 ARG A 56 7.876 2.579 0.385 1.00 31.53 H new ATOM 0 HH21 ARG A 56 9.668 2.971 -2.539 1.00 42.44 H new ATOM 0 HH22 ARG A 56 9.710 2.939 -0.773 1.00 42.44 H new ATOM 939 N PHE A 57 2.225 -0.664 -4.364 1.00 5.44 N ATOM 940 CA PHE A 57 2.011 -2.065 -3.904 1.00 52.44 C ATOM 941 C PHE A 57 2.642 -3.088 -4.882 1.00 43.33 C ATOM 942 O PHE A 57 3.346 -4.020 -4.478 1.00 74.31 O ATOM 943 CB PHE A 57 0.484 -2.346 -3.759 1.00 21.11 C ATOM 944 CG PHE A 57 0.097 -3.831 -3.642 1.00 11.14 C ATOM 945 CD1 PHE A 57 0.539 -4.602 -2.569 1.00 64.13 C ATOM 946 CD2 PHE A 57 -0.693 -4.454 -4.614 1.00 75.10 C ATOM 947 CE1 PHE A 57 0.204 -5.937 -2.464 1.00 63.54 C ATOM 948 CE2 PHE A 57 -1.029 -5.791 -4.509 1.00 2.43 C ATOM 949 CZ PHE A 57 -0.579 -6.531 -3.435 1.00 25.32 C ATOM 0 H PHE A 57 1.356 -0.163 -4.548 1.00 5.44 H new ATOM 0 HA PHE A 57 2.500 -2.179 -2.937 1.00 52.44 H new ATOM 0 HB2 PHE A 57 0.117 -1.821 -2.877 1.00 21.11 H new ATOM 0 HB3 PHE A 57 -0.031 -1.920 -4.620 1.00 21.11 H new ATOM 0 HD1 PHE A 57 1.154 -4.147 -1.806 1.00 64.13 H new ATOM 0 HD2 PHE A 57 -1.046 -3.882 -5.459 1.00 75.10 H new ATOM 0 HE1 PHE A 57 0.554 -6.517 -1.623 1.00 63.54 H new ATOM 0 HE2 PHE A 57 -1.643 -6.255 -5.267 1.00 2.43 H new ATOM 0 HZ PHE A 57 -0.839 -7.576 -3.353 1.00 25.32 H new ATOM 959 N GLN A 58 2.341 -2.912 -6.168 1.00 13.03 N ATOM 960 CA GLN A 58 2.832 -3.807 -7.239 1.00 40.20 C ATOM 961 C GLN A 58 4.337 -3.565 -7.524 1.00 43.32 C ATOM 962 O GLN A 58 5.044 -4.462 -8.000 1.00 33.44 O ATOM 963 CB GLN A 58 1.948 -3.625 -8.495 1.00 1.00 C ATOM 964 CG GLN A 58 0.439 -3.778 -8.195 1.00 15.52 C ATOM 965 CD GLN A 58 -0.449 -3.668 -9.438 1.00 71.10 C ATOM 966 OE1 GLN A 58 -0.865 -2.577 -9.823 1.00 3.24 O ATOM 967 NE2 GLN A 58 -0.754 -4.787 -10.076 1.00 54.24 N ATOM 0 H GLN A 58 1.753 -2.150 -6.506 1.00 13.03 H new ATOM 0 HA GLN A 58 2.753 -4.845 -6.918 1.00 40.20 H new ATOM 0 HB2 GLN A 58 2.130 -2.639 -8.922 1.00 1.00 H new ATOM 0 HB3 GLN A 58 2.240 -4.357 -9.248 1.00 1.00 H new ATOM 0 HG2 GLN A 58 0.268 -4.745 -7.721 1.00 15.52 H new ATOM 0 HG3 GLN A 58 0.141 -3.014 -7.477 1.00 15.52 H new ATOM 0 HE21 GLN A 58 -0.397 -5.681 -9.738 1.00 54.24 H new ATOM 0 HE22 GLN A 58 -1.346 -4.756 -10.906 1.00 54.24 H new ATOM 976 N GLN A 59 4.811 -2.344 -7.197 1.00 30.01 N ATOM 977 CA GLN A 59 6.248 -1.989 -7.225 1.00 31.10 C ATOM 978 C GLN A 59 7.007 -2.657 -6.063 1.00 14.53 C ATOM 979 O GLN A 59 8.167 -3.014 -6.210 1.00 34.15 O ATOM 980 CB GLN A 59 6.434 -0.445 -7.185 1.00 21.15 C ATOM 981 CG GLN A 59 6.080 0.259 -8.514 1.00 75.24 C ATOM 982 CD GLN A 59 6.985 -0.147 -9.694 1.00 72.44 C ATOM 983 OE1 GLN A 59 8.260 -0.397 -9.428 1.00 64.52 O flip ATOM 984 NE2 GLN A 59 6.557 -0.198 -10.843 1.00 53.30 N flip ATOM 0 H GLN A 59 4.208 -1.575 -6.906 1.00 30.01 H new ATOM 0 HA GLN A 59 6.667 -2.362 -8.159 1.00 31.10 H new ATOM 0 HB2 GLN A 59 5.812 -0.034 -6.390 1.00 21.15 H new ATOM 0 HB3 GLN A 59 7.469 -0.219 -6.929 1.00 21.15 H new ATOM 0 HG2 GLN A 59 5.044 0.034 -8.769 1.00 75.24 H new ATOM 0 HG3 GLN A 59 6.146 1.338 -8.372 1.00 75.24 H new ATOM 0 HE21 GLN A 59 5.573 -0.003 -11.030 1.00 53.30 H new ATOM 0 HE22 GLN A 59 7.185 -0.436 -11.611 1.00 53.30 H new ATOM 993 N LEU A 60 6.325 -2.829 -4.919 1.00 0.42 N ATOM 994 CA LEU A 60 6.855 -3.581 -3.759 1.00 42.23 C ATOM 995 C LEU A 60 7.199 -5.035 -4.148 1.00 42.24 C ATOM 996 O LEU A 60 8.342 -5.462 -4.004 1.00 15.11 O ATOM 997 CB LEU A 60 5.826 -3.541 -2.591 1.00 43.41 C ATOM 998 CG LEU A 60 5.876 -2.259 -1.702 1.00 61.45 C ATOM 999 CD1 LEU A 60 4.568 -2.064 -0.905 1.00 72.30 C ATOM 1000 CD2 LEU A 60 7.104 -2.313 -0.759 1.00 61.20 C ATOM 0 H LEU A 60 5.389 -2.452 -4.768 1.00 0.42 H new ATOM 0 HA LEU A 60 7.779 -3.107 -3.428 1.00 42.23 H new ATOM 0 HB2 LEU A 60 4.823 -3.635 -3.008 1.00 43.41 H new ATOM 0 HB3 LEU A 60 5.989 -4.411 -1.955 1.00 43.41 H new ATOM 0 HG LEU A 60 5.978 -1.395 -2.359 1.00 61.45 H new ATOM 0 HD11 LEU A 60 4.643 -1.161 -0.299 1.00 72.30 H new ATOM 0 HD12 LEU A 60 3.731 -1.968 -1.597 1.00 72.30 H new ATOM 0 HD13 LEU A 60 4.406 -2.925 -0.256 1.00 72.30 H new ATOM 0 HD21 LEU A 60 7.130 -1.414 -0.143 1.00 61.20 H new ATOM 0 HD22 LEU A 60 7.031 -3.191 -0.117 1.00 61.20 H new ATOM 0 HD23 LEU A 60 8.016 -2.372 -1.353 1.00 61.20 H new ATOM 1012 N MET A 61 6.208 -5.757 -4.699 1.00 25.44 N ATOM 1013 CA MET A 61 6.384 -7.160 -5.150 1.00 51.02 C ATOM 1014 C MET A 61 7.415 -7.275 -6.308 1.00 30.01 C ATOM 1015 O MET A 61 8.135 -8.276 -6.416 1.00 43.15 O ATOM 1016 CB MET A 61 5.009 -7.752 -5.559 1.00 40.32 C ATOM 1017 CG MET A 61 3.943 -7.781 -4.437 1.00 35.42 C ATOM 1018 SD MET A 61 4.296 -8.971 -3.097 1.00 42.14 S ATOM 1019 CE MET A 61 5.379 -8.072 -1.977 1.00 72.03 C ATOM 0 H MET A 61 5.267 -5.393 -4.846 1.00 25.44 H new ATOM 0 HA MET A 61 6.787 -7.738 -4.318 1.00 51.02 H new ATOM 0 HB2 MET A 61 4.617 -7.174 -6.396 1.00 40.32 H new ATOM 0 HB3 MET A 61 5.162 -8.769 -5.919 1.00 40.32 H new ATOM 0 HG2 MET A 61 3.857 -6.783 -4.008 1.00 35.42 H new ATOM 0 HG3 MET A 61 2.976 -8.023 -4.877 1.00 35.42 H new ATOM 0 HE1 MET A 61 6.365 -8.536 -1.974 1.00 72.03 H new ATOM 0 HE2 MET A 61 5.466 -7.037 -2.307 1.00 72.03 H new ATOM 0 HE3 MET A 61 4.963 -8.098 -0.970 1.00 72.03 H new