USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 USER MOD Set 1.2: A 58 GLN : amide:sc= 0 X(o=0,f=0.054) USER MOD Set 2.1: A 35 SER OG : rot 180:sc= 0.638 USER MOD Set 2.2: A 38 THR OG1 : rot 86:sc= 0.714 USER MOD Single : A 18 THR OG1 : rot -43:sc= 0.516 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 CYS SG : rot 174:sc= 0.258 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 31 LYS NZ :NH3+ 142:sc= 0.856 (180deg=0.00887) 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 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN :FLIP amide:sc= 0 F(o=-1.8,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 52 GLN : amide:sc= 0.0336 K(o=0.034,f=-1.9!) USER MOD Single : A 59 GLN : amide:sc= -0.0773 X(o=-0.077,f=-0.055) USER MOD Single : A 61 MET CE :methyl -107:sc= -0.141 (180deg=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.919 9.024 0.404 1.00 64.45 N ATOM 285 CA TRP A 17 6.779 7.607 0.834 1.00 1.35 C ATOM 286 C TRP A 17 7.987 7.185 1.696 1.00 11.41 C ATOM 287 O TRP A 17 9.139 7.384 1.296 1.00 13.42 O ATOM 288 CB TRP A 17 6.651 6.670 -0.395 1.00 63.44 C ATOM 289 CG TRP A 17 5.302 6.724 -1.076 1.00 4.31 C ATOM 290 CD1 TRP A 17 4.954 7.396 -2.213 1.00 3.45 C ATOM 291 CD2 TRP A 17 4.115 6.074 -0.629 1.00 22.31 C ATOM 292 NE1 TRP A 17 3.635 7.163 -2.515 1.00 30.45 N ATOM 293 CE2 TRP A 17 3.099 6.362 -1.551 1.00 52.43 C ATOM 294 CE3 TRP A 17 3.825 5.255 0.456 1.00 11.11 C ATOM 295 CZ2 TRP A 17 1.812 5.863 -1.418 1.00 64.41 C ATOM 296 CZ3 TRP A 17 2.548 4.771 0.601 1.00 74.31 C ATOM 297 CH2 TRP A 17 1.550 5.066 -0.336 1.00 53.21 C ATOM 0 HA TRP A 17 5.871 7.521 1.431 1.00 1.35 H new ATOM 0 HB2 TRP A 17 7.422 6.932 -1.119 1.00 63.44 H new ATOM 0 HB3 TRP A 17 6.845 5.645 -0.079 1.00 63.44 H new ATOM 0 HD1 TRP A 17 5.620 8.020 -2.791 1.00 3.45 H new ATOM 0 HE1 TRP A 17 3.138 7.529 -3.327 1.00 30.45 H new ATOM 0 HE3 TRP A 17 4.592 5.003 1.174 1.00 11.11 H new ATOM 0 HZ2 TRP A 17 1.044 6.095 -2.142 1.00 64.41 H new ATOM 0 HZ3 TRP A 17 2.309 4.152 1.453 1.00 74.31 H new ATOM 0 HH2 TRP A 17 0.559 4.659 -0.203 1.00 53.21 H new ATOM 308 N THR A 18 7.716 6.605 2.885 1.00 61.21 N ATOM 309 CA THR A 18 8.774 6.132 3.819 1.00 51.41 C ATOM 310 C THR A 18 8.559 4.650 4.203 1.00 65.02 C ATOM 311 O THR A 18 7.496 4.079 3.954 1.00 13.40 O ATOM 312 CB THR A 18 8.834 6.996 5.135 1.00 54.43 C ATOM 313 OG1 THR A 18 7.640 6.819 5.913 1.00 50.45 O ATOM 314 CG2 THR A 18 9.039 8.501 4.844 1.00 62.54 C ATOM 0 H THR A 18 6.768 6.450 3.227 1.00 61.21 H new ATOM 0 HA THR A 18 9.720 6.240 3.288 1.00 51.41 H new ATOM 0 HB THR A 18 9.697 6.643 5.699 1.00 54.43 H new ATOM 0 HG1 THR A 18 6.858 6.840 5.322 1.00 50.45 H new ATOM 0 HG21 THR A 18 9.073 9.052 5.784 1.00 62.54 H new ATOM 0 HG22 THR A 18 9.976 8.643 4.306 1.00 62.54 H new ATOM 0 HG23 THR A 18 8.212 8.870 4.237 1.00 62.54 H new ATOM 322 N ARG A 19 9.580 4.066 4.864 1.00 53.51 N ATOM 323 CA ARG A 19 9.603 2.643 5.310 1.00 74.32 C ATOM 324 C ARG A 19 8.354 2.216 6.133 1.00 35.24 C ATOM 325 O ARG A 19 7.909 1.063 6.049 1.00 73.11 O ATOM 326 CB ARG A 19 10.893 2.410 6.149 1.00 63.55 C ATOM 327 CG ARG A 19 11.079 3.412 7.324 1.00 60.24 C ATOM 328 CD ARG A 19 12.400 3.214 8.094 1.00 25.24 C ATOM 329 NE ARG A 19 12.422 1.961 8.874 1.00 65.24 N ATOM 330 CZ ARG A 19 13.492 1.438 9.438 1.00 22.44 C ATOM 331 NH1 ARG A 19 14.666 1.946 9.251 1.00 40.54 N ATOM 332 NH2 ARG A 19 13.378 0.391 10.183 1.00 53.12 N ATOM 0 H ARG A 19 10.430 4.573 5.111 1.00 53.51 H new ATOM 0 HA ARG A 19 9.591 2.025 4.412 1.00 74.32 H new ATOM 0 HB2 ARG A 19 10.874 1.397 6.550 1.00 63.55 H new ATOM 0 HB3 ARG A 19 11.759 2.476 5.490 1.00 63.55 H new ATOM 0 HG2 ARG A 19 11.044 4.429 6.934 1.00 60.24 H new ATOM 0 HG3 ARG A 19 10.244 3.307 8.017 1.00 60.24 H new ATOM 0 HD2 ARG A 19 13.231 3.212 7.388 1.00 25.24 H new ATOM 0 HD3 ARG A 19 12.554 4.058 8.766 1.00 25.24 H new ATOM 0 HE ARG A 19 11.540 1.461 8.985 1.00 65.24 H new ATOM 0 HH11 ARG A 19 14.777 2.768 8.657 1.00 40.54 H new ATOM 0 HH12 ARG A 19 15.481 1.525 9.697 1.00 40.54 H new ATOM 0 HH21 ARG A 19 12.461 -0.030 10.334 1.00 53.12 H new ATOM 0 HH22 ARG A 19 14.205 -0.016 10.621 1.00 53.12 H new ATOM 346 N ASN A 20 7.803 3.162 6.910 1.00 71.44 N ATOM 347 CA ASN A 20 6.660 2.904 7.804 1.00 51.41 C ATOM 348 C ASN A 20 5.337 2.744 6.997 1.00 42.35 C ATOM 349 O ASN A 20 4.483 1.935 7.359 1.00 64.40 O ATOM 350 CB ASN A 20 6.555 4.051 8.847 1.00 62.55 C ATOM 351 CG ASN A 20 5.597 3.744 10.003 1.00 22.35 C ATOM 352 OD1 ASN A 20 4.425 4.092 9.982 1.00 71.03 O ATOM 353 ND2 ASN A 20 6.093 3.065 11.015 1.00 15.42 N ATOM 0 H ASN A 20 8.136 4.126 6.937 1.00 71.44 H new ATOM 0 HA ASN A 20 6.824 1.964 8.330 1.00 51.41 H new ATOM 0 HB2 ASN A 20 7.546 4.254 9.252 1.00 62.55 H new ATOM 0 HB3 ASN A 20 6.224 4.959 8.344 1.00 62.55 H new ATOM 0 HD21 ASN A 20 5.496 2.818 11.805 1.00 15.42 H new ATOM 0 HD22 ASN A 20 7.074 2.786 11.010 1.00 15.42 H new ATOM 360 N ASP A 21 5.201 3.504 5.885 1.00 41.30 N ATOM 361 CA ASP A 21 3.994 3.469 5.013 1.00 73.01 C ATOM 362 C ASP A 21 3.879 2.135 4.234 1.00 31.44 C ATOM 363 O ASP A 21 2.829 1.475 4.264 1.00 43.44 O ATOM 364 CB ASP A 21 4.007 4.647 4.008 1.00 50.05 C ATOM 365 CG ASP A 21 4.021 6.017 4.686 1.00 54.40 C ATOM 366 OD1 ASP A 21 3.041 6.347 5.384 1.00 1.21 O ATOM 367 OD2 ASP A 21 5.012 6.763 4.546 1.00 44.24 O ATOM 0 H ASP A 21 5.917 4.156 5.565 1.00 41.30 H new ATOM 0 HA ASP A 21 3.129 3.558 5.671 1.00 73.01 H new ATOM 0 HB2 ASP A 21 4.883 4.558 3.365 1.00 50.05 H new ATOM 0 HB3 ASP A 21 3.130 4.576 3.364 1.00 50.05 H new ATOM 372 N ASP A 22 4.974 1.771 3.535 1.00 34.12 N ATOM 373 CA ASP A 22 5.055 0.543 2.706 1.00 10.34 C ATOM 374 C ASP A 22 4.800 -0.749 3.529 1.00 64.53 C ATOM 375 O ASP A 22 4.258 -1.732 2.996 1.00 10.44 O ATOM 376 CB ASP A 22 6.423 0.478 1.983 1.00 24.25 C ATOM 377 CG ASP A 22 6.616 1.637 0.984 1.00 64.44 C ATOM 378 OD1 ASP A 22 7.089 2.722 1.397 1.00 22.13 O ATOM 379 OD2 ASP A 22 6.310 1.464 -0.218 1.00 44.11 O ATOM 0 H ASP A 22 5.833 2.321 3.528 1.00 34.12 H new ATOM 0 HA ASP A 22 4.260 0.598 1.962 1.00 10.34 H new ATOM 0 HB2 ASP A 22 7.223 0.503 2.723 1.00 24.25 H new ATOM 0 HB3 ASP A 22 6.507 -0.471 1.454 1.00 24.25 H new ATOM 384 N ARG A 23 5.186 -0.742 4.828 1.00 12.32 N ATOM 385 CA ARG A 23 4.884 -1.863 5.750 1.00 55.42 C ATOM 386 C ARG A 23 3.353 -2.041 5.929 1.00 52.02 C ATOM 387 O ARG A 23 2.846 -3.162 5.852 1.00 13.23 O ATOM 388 CB ARG A 23 5.560 -1.682 7.142 1.00 2.11 C ATOM 389 CG ARG A 23 5.289 -2.868 8.113 1.00 41.31 C ATOM 390 CD ARG A 23 5.929 -2.713 9.508 1.00 55.01 C ATOM 391 NE ARG A 23 5.679 -3.907 10.346 1.00 34.35 N ATOM 392 CZ ARG A 23 5.835 -3.992 11.651 1.00 13.15 C ATOM 393 NH1 ARG A 23 6.261 -2.994 12.358 1.00 71.42 N ATOM 394 NH2 ARG A 23 5.568 -5.106 12.239 1.00 31.21 N ATOM 0 H ARG A 23 5.704 0.024 5.259 1.00 12.32 H new ATOM 0 HA ARG A 23 5.298 -2.761 5.291 1.00 55.42 H new ATOM 0 HB2 ARG A 23 6.636 -1.571 7.005 1.00 2.11 H new ATOM 0 HB3 ARG A 23 5.200 -0.759 7.596 1.00 2.11 H new ATOM 0 HG2 ARG A 23 4.212 -2.984 8.232 1.00 41.31 H new ATOM 0 HG3 ARG A 23 5.660 -3.786 7.657 1.00 41.31 H new ATOM 0 HD2 ARG A 23 7.003 -2.557 9.403 1.00 55.01 H new ATOM 0 HD3 ARG A 23 5.525 -1.829 10.000 1.00 55.01 H new ATOM 0 HE ARG A 23 5.354 -4.746 9.866 1.00 34.35 H new ATOM 0 HH11 ARG A 23 6.487 -2.108 11.906 1.00 71.42 H new ATOM 0 HH12 ARG A 23 6.370 -3.094 13.367 1.00 71.42 H new ATOM 0 HH21 ARG A 23 5.241 -5.904 11.695 1.00 31.21 H new ATOM 0 HH22 ARG A 23 5.683 -5.190 13.249 1.00 31.21 H new ATOM 408 N VAL A 24 2.635 -0.918 6.154 1.00 72.32 N ATOM 409 CA VAL A 24 1.163 -0.920 6.366 1.00 33.34 C ATOM 410 C VAL A 24 0.418 -1.428 5.104 1.00 63.14 C ATOM 411 O VAL A 24 -0.559 -2.183 5.219 1.00 50.22 O ATOM 412 CB VAL A 24 0.626 0.509 6.767 1.00 64.33 C ATOM 413 CG1 VAL A 24 -0.880 0.473 7.122 1.00 42.22 C ATOM 414 CG2 VAL A 24 1.432 1.102 7.944 1.00 74.40 C ATOM 0 H VAL A 24 3.053 0.012 6.194 1.00 72.32 H new ATOM 0 HA VAL A 24 0.964 -1.602 7.193 1.00 33.34 H new ATOM 0 HB VAL A 24 0.757 1.152 5.897 1.00 64.33 H new ATOM 0 HG11 VAL A 24 -1.214 1.475 7.393 1.00 42.22 H new ATOM 0 HG12 VAL A 24 -1.448 0.121 6.261 1.00 42.22 H new ATOM 0 HG13 VAL A 24 -1.040 -0.202 7.963 1.00 42.22 H new ATOM 0 HG21 VAL A 24 1.037 2.086 8.196 1.00 74.40 H new ATOM 0 HG22 VAL A 24 1.348 0.445 8.810 1.00 74.40 H new ATOM 0 HG23 VAL A 24 2.480 1.194 7.658 1.00 74.40 H new ATOM 424 N ILE A 25 0.911 -1.027 3.907 1.00 73.13 N ATOM 425 CA ILE A 25 0.371 -1.496 2.607 1.00 15.13 C ATOM 426 C ILE A 25 0.369 -3.041 2.534 1.00 41.44 C ATOM 427 O ILE A 25 -0.684 -3.660 2.368 1.00 62.23 O ATOM 428 CB ILE A 25 1.183 -0.922 1.385 1.00 14.03 C ATOM 429 CG1 ILE A 25 1.101 0.632 1.335 1.00 23.13 C ATOM 430 CG2 ILE A 25 0.699 -1.532 0.039 1.00 3.33 C ATOM 431 CD1 ILE A 25 1.956 1.270 0.250 1.00 54.54 C ATOM 0 H ILE A 25 1.689 -0.374 3.815 1.00 73.13 H new ATOM 0 HA ILE A 25 -0.652 -1.125 2.545 1.00 15.13 H new ATOM 0 HB ILE A 25 2.225 -1.208 1.530 1.00 14.03 H new ATOM 0 HG12 ILE A 25 0.062 0.925 1.182 1.00 23.13 H new ATOM 0 HG13 ILE A 25 1.405 1.031 2.303 1.00 23.13 H new ATOM 0 HG21 ILE A 25 1.282 -1.113 -0.781 1.00 3.33 H new ATOM 0 HG22 ILE A 25 0.831 -2.614 0.062 1.00 3.33 H new ATOM 0 HG23 ILE A 25 -0.355 -1.298 -0.108 1.00 3.33 H new ATOM 0 HD11 ILE A 25 1.840 2.353 0.285 1.00 54.54 H new ATOM 0 HD12 ILE A 25 3.002 1.011 0.412 1.00 54.54 H new ATOM 0 HD13 ILE A 25 1.639 0.903 -0.726 1.00 54.54 H new ATOM 443 N LEU A 26 1.563 -3.635 2.702 1.00 35.31 N ATOM 444 CA LEU A 26 1.755 -5.099 2.666 1.00 55.21 C ATOM 445 C LEU A 26 0.989 -5.816 3.804 1.00 12.53 C ATOM 446 O LEU A 26 0.477 -6.916 3.610 1.00 4.24 O ATOM 447 CB LEU A 26 3.271 -5.431 2.726 1.00 43.25 C ATOM 448 CG LEU A 26 4.119 -4.945 1.510 1.00 1.21 C ATOM 449 CD1 LEU A 26 5.615 -5.284 1.700 1.00 4.23 C ATOM 450 CD2 LEU A 26 3.573 -5.526 0.184 1.00 34.44 C ATOM 0 H LEU A 26 2.425 -3.115 2.867 1.00 35.31 H new ATOM 0 HA LEU A 26 1.342 -5.468 1.727 1.00 55.21 H new ATOM 0 HB2 LEU A 26 3.685 -4.991 3.633 1.00 43.25 H new ATOM 0 HB3 LEU A 26 3.384 -6.511 2.816 1.00 43.25 H new ATOM 0 HG LEU A 26 4.033 -3.860 1.456 1.00 1.21 H new ATOM 0 HD11 LEU A 26 6.180 -4.933 0.837 1.00 4.23 H new ATOM 0 HD12 LEU A 26 5.987 -4.795 2.600 1.00 4.23 H new ATOM 0 HD13 LEU A 26 5.734 -6.363 1.797 1.00 4.23 H new ATOM 0 HD21 LEU A 26 4.183 -5.171 -0.647 1.00 34.44 H new ATOM 0 HD22 LEU A 26 3.609 -6.615 0.222 1.00 34.44 H new ATOM 0 HD23 LEU A 26 2.542 -5.202 0.042 1.00 34.44 H new ATOM 462 N LEU A 27 0.888 -5.158 4.971 1.00 75.43 N ATOM 463 CA LEU A 27 0.240 -5.727 6.175 1.00 0.54 C ATOM 464 C LEU A 27 -1.276 -5.959 5.952 1.00 64.44 C ATOM 465 O LEU A 27 -1.776 -7.072 6.143 1.00 64.30 O ATOM 466 CB LEU A 27 0.489 -4.793 7.389 1.00 71.15 C ATOM 467 CG LEU A 27 0.030 -5.314 8.789 1.00 43.21 C ATOM 468 CD1 LEU A 27 0.684 -6.676 9.130 1.00 54.14 C ATOM 469 CD2 LEU A 27 0.337 -4.265 9.881 1.00 64.41 C ATOM 0 H LEU A 27 1.252 -4.216 5.111 1.00 75.43 H new ATOM 0 HA LEU A 27 0.683 -6.702 6.378 1.00 0.54 H new ATOM 0 HB2 LEU A 27 1.557 -4.580 7.440 1.00 71.15 H new ATOM 0 HB3 LEU A 27 -0.016 -3.846 7.197 1.00 71.15 H new ATOM 0 HG LEU A 27 -1.048 -5.471 8.752 1.00 43.21 H new ATOM 0 HD11 LEU A 27 0.342 -7.008 10.110 1.00 54.14 H new ATOM 0 HD12 LEU A 27 0.402 -7.413 8.378 1.00 54.14 H new ATOM 0 HD13 LEU A 27 1.768 -6.566 9.142 1.00 54.14 H new ATOM 0 HD21 LEU A 27 0.011 -4.643 10.850 1.00 64.41 H new ATOM 0 HD22 LEU A 27 1.409 -4.072 9.909 1.00 64.41 H new ATOM 0 HD23 LEU A 27 -0.193 -3.340 9.656 1.00 64.41 H new ATOM 481 N GLU A 28 -1.990 -4.903 5.519 1.00 74.05 N ATOM 482 CA GLU A 28 -3.447 -4.975 5.242 1.00 30.43 C ATOM 483 C GLU A 28 -3.754 -5.702 3.910 1.00 53.40 C ATOM 484 O GLU A 28 -4.848 -6.240 3.739 1.00 23.22 O ATOM 485 CB GLU A 28 -4.071 -3.560 5.226 1.00 64.13 C ATOM 486 CG GLU A 28 -3.832 -2.735 6.507 1.00 74.12 C ATOM 487 CD GLU A 28 -4.331 -3.409 7.795 1.00 22.52 C ATOM 488 OE1 GLU A 28 -5.557 -3.638 7.929 1.00 3.43 O ATOM 489 OE2 GLU A 28 -3.504 -3.709 8.686 1.00 65.31 O ATOM 0 H GLU A 28 -1.584 -3.983 5.351 1.00 74.05 H new ATOM 0 HA GLU A 28 -3.894 -5.557 6.048 1.00 30.43 H new ATOM 0 HB2 GLU A 28 -3.668 -3.010 4.376 1.00 64.13 H new ATOM 0 HB3 GLU A 28 -5.145 -3.653 5.065 1.00 64.13 H new ATOM 0 HG2 GLU A 28 -2.764 -2.538 6.604 1.00 74.12 H new ATOM 0 HG3 GLU A 28 -4.326 -1.769 6.401 1.00 74.12 H new ATOM 496 N CYS A 29 -2.788 -5.709 2.973 1.00 25.35 N ATOM 497 CA CYS A 29 -2.932 -6.424 1.676 1.00 62.01 C ATOM 498 C CYS A 29 -2.933 -7.956 1.875 1.00 3.25 C ATOM 499 O CYS A 29 -3.664 -8.680 1.196 1.00 34.54 O ATOM 500 CB CYS A 29 -1.804 -6.036 0.703 1.00 64.41 C ATOM 501 SG CYS A 29 -1.854 -6.918 -0.874 1.00 5.24 S ATOM 0 H CYS A 29 -1.895 -5.229 3.083 1.00 25.35 H new ATOM 0 HA CYS A 29 -3.890 -6.125 1.250 1.00 62.01 H new ATOM 0 HB2 CYS A 29 -1.858 -4.965 0.510 1.00 64.41 H new ATOM 0 HB3 CYS A 29 -0.844 -6.225 1.183 1.00 64.41 H new ATOM 0 HG CYS A 29 -0.953 -6.429 -1.674 1.00 5.24 H new ATOM 507 N GLN A 30 -2.089 -8.433 2.805 1.00 73.35 N ATOM 508 CA GLN A 30 -2.005 -9.871 3.167 1.00 20.25 C ATOM 509 C GLN A 30 -3.134 -10.268 4.151 1.00 73.20 C ATOM 510 O GLN A 30 -3.657 -11.383 4.087 1.00 1.12 O ATOM 511 CB GLN A 30 -0.611 -10.176 3.775 1.00 20.13 C ATOM 512 CG GLN A 30 0.563 -9.918 2.797 1.00 31.33 C ATOM 513 CD GLN A 30 1.948 -10.026 3.448 1.00 43.23 C ATOM 514 OE1 GLN A 30 2.152 -10.782 4.384 1.00 4.13 O ATOM 515 NE2 GLN A 30 2.905 -9.256 2.966 1.00 12.43 N ATOM 0 H GLN A 30 -1.445 -7.841 3.329 1.00 73.35 H new ATOM 0 HA GLN A 30 -2.136 -10.466 2.263 1.00 20.25 H new ATOM 0 HB2 GLN A 30 -0.471 -9.565 4.666 1.00 20.13 H new ATOM 0 HB3 GLN A 30 -0.584 -11.218 4.095 1.00 20.13 H new ATOM 0 HG2 GLN A 30 0.502 -10.631 1.975 1.00 31.33 H new ATOM 0 HG3 GLN A 30 0.452 -8.923 2.365 1.00 31.33 H new ATOM 0 HE21 GLN A 30 2.711 -8.632 2.183 1.00 12.43 H new ATOM 0 HE22 GLN A 30 3.838 -9.285 3.376 1.00 12.43 H new ATOM 524 N LYS A 31 -3.496 -9.333 5.054 1.00 5.24 N ATOM 525 CA LYS A 31 -4.598 -9.521 6.034 1.00 12.31 C ATOM 526 C LYS A 31 -5.974 -9.669 5.334 1.00 55.22 C ATOM 527 O LYS A 31 -6.764 -10.560 5.664 1.00 62.42 O ATOM 528 CB LYS A 31 -4.643 -8.313 7.012 1.00 71.41 C ATOM 529 CG LYS A 31 -5.791 -8.357 8.053 1.00 42.32 C ATOM 530 CD LYS A 31 -5.912 -7.054 8.877 1.00 62.21 C ATOM 531 CE LYS A 31 -4.671 -6.755 9.734 1.00 4.33 C ATOM 532 NZ LYS A 31 -4.838 -5.505 10.517 1.00 3.14 N ATOM 0 H LYS A 31 -3.036 -8.426 5.128 1.00 5.24 H new ATOM 0 HA LYS A 31 -4.399 -10.442 6.583 1.00 12.31 H new ATOM 0 HB2 LYS A 31 -3.693 -8.259 7.543 1.00 71.41 H new ATOM 0 HB3 LYS A 31 -4.735 -7.396 6.430 1.00 71.41 H new ATOM 0 HG2 LYS A 31 -6.734 -8.543 7.538 1.00 42.32 H new ATOM 0 HG3 LYS A 31 -5.627 -9.195 8.731 1.00 42.32 H new ATOM 0 HD2 LYS A 31 -6.085 -6.219 8.198 1.00 62.21 H new ATOM 0 HD3 LYS A 31 -6.785 -7.124 9.527 1.00 62.21 H new ATOM 0 HE2 LYS A 31 -4.487 -7.588 10.412 1.00 4.33 H new ATOM 0 HE3 LYS A 31 -3.796 -6.668 9.090 1.00 4.33 H new ATOM 0 HZ1 LYS A 31 -4.410 -5.625 11.457 1.00 3.14 H new ATOM 0 HZ2 LYS A 31 -4.370 -4.720 10.021 1.00 3.14 H new ATOM 0 HZ3 LYS A 31 -5.851 -5.294 10.622 1.00 3.14 H new ATOM 546 N ARG A 32 -6.241 -8.766 4.378 1.00 12.12 N ATOM 547 CA ARG A 32 -7.549 -8.659 3.693 1.00 71.43 C ATOM 548 C ARG A 32 -7.468 -9.247 2.262 1.00 34.53 C ATOM 549 O ARG A 32 -8.041 -10.301 1.966 1.00 11.22 O ATOM 550 CB ARG A 32 -7.984 -7.165 3.629 1.00 72.01 C ATOM 551 CG ARG A 32 -7.878 -6.407 4.973 1.00 50.34 C ATOM 552 CD ARG A 32 -8.207 -4.906 4.848 1.00 0.12 C ATOM 553 NE ARG A 32 -7.996 -4.197 6.124 1.00 55.44 N ATOM 554 CZ ARG A 32 -8.852 -3.383 6.702 1.00 3.32 C ATOM 555 NH1 ARG A 32 -9.998 -3.097 6.159 1.00 13.42 N ATOM 556 NH2 ARG A 32 -8.538 -2.848 7.833 1.00 2.52 N ATOM 0 H ARG A 32 -5.556 -8.084 4.053 1.00 12.12 H new ATOM 0 HA ARG A 32 -8.287 -9.229 4.257 1.00 71.43 H new ATOM 0 HB2 ARG A 32 -7.370 -6.653 2.888 1.00 72.01 H new ATOM 0 HB3 ARG A 32 -9.015 -7.115 3.279 1.00 72.01 H new ATOM 0 HG2 ARG A 32 -8.556 -6.863 5.695 1.00 50.34 H new ATOM 0 HG3 ARG A 32 -6.869 -6.520 5.368 1.00 50.34 H new ATOM 0 HD2 ARG A 32 -7.582 -4.459 4.075 1.00 0.12 H new ATOM 0 HD3 ARG A 32 -9.243 -4.785 4.530 1.00 0.12 H new ATOM 0 HE ARG A 32 -7.107 -4.352 6.600 1.00 55.44 H new ATOM 0 HH11 ARG A 32 -10.253 -3.508 5.261 1.00 13.42 H new ATOM 0 HH12 ARG A 32 -10.642 -2.462 6.631 1.00 13.42 H new ATOM 0 HH21 ARG A 32 -7.638 -3.059 8.265 1.00 2.52 H new ATOM 0 HH22 ARG A 32 -9.190 -2.214 8.296 1.00 2.52 H new ATOM 570 N GLY A 33 -6.712 -8.552 1.399 1.00 74.33 N ATOM 571 CA GLY A 33 -6.650 -8.854 -0.038 1.00 33.55 C ATOM 572 C GLY A 33 -6.476 -7.571 -0.860 1.00 1.31 C ATOM 573 O GLY A 33 -7.146 -6.578 -0.564 1.00 14.02 O ATOM 0 H GLY A 33 -6.127 -7.765 1.678 1.00 74.33 H new ATOM 0 HA2 GLY A 33 -5.820 -9.533 -0.236 1.00 33.55 H new ATOM 0 HA3 GLY A 33 -7.561 -9.367 -0.346 1.00 33.55 H new ATOM 577 N PRO A 34 -5.570 -7.536 -1.887 1.00 12.30 N ATOM 578 CA PRO A 34 -5.331 -6.314 -2.711 1.00 33.44 C ATOM 579 C PRO A 34 -6.557 -5.911 -3.590 1.00 1.40 C ATOM 580 O PRO A 34 -6.695 -6.334 -4.745 1.00 5.53 O ATOM 581 CB PRO A 34 -4.093 -6.702 -3.558 1.00 23.01 C ATOM 582 CG PRO A 34 -4.144 -8.200 -3.645 1.00 72.23 C ATOM 583 CD PRO A 34 -4.698 -8.666 -2.315 1.00 54.44 C ATOM 0 HA PRO A 34 -5.171 -5.426 -2.100 1.00 33.44 H new ATOM 0 HB2 PRO A 34 -4.132 -6.246 -4.547 1.00 23.01 H new ATOM 0 HB3 PRO A 34 -3.170 -6.364 -3.087 1.00 23.01 H new ATOM 0 HG2 PRO A 34 -4.779 -8.523 -4.469 1.00 72.23 H new ATOM 0 HG3 PRO A 34 -3.153 -8.616 -3.824 1.00 72.23 H new ATOM 0 HD2 PRO A 34 -5.263 -9.592 -2.418 1.00 54.44 H new ATOM 0 HD3 PRO A 34 -3.903 -8.856 -1.593 1.00 54.44 H new ATOM 591 N SER A 35 -7.455 -5.111 -3.002 1.00 43.23 N ATOM 592 CA SER A 35 -8.671 -4.585 -3.676 1.00 71.52 C ATOM 593 C SER A 35 -8.727 -3.051 -3.548 1.00 61.23 C ATOM 594 O SER A 35 -8.043 -2.477 -2.698 1.00 0.00 O ATOM 595 CB SER A 35 -9.945 -5.210 -3.054 1.00 43.13 C ATOM 596 OG SER A 35 -10.104 -4.834 -1.690 1.00 15.22 O ATOM 0 H SER A 35 -7.366 -4.801 -2.034 1.00 43.23 H new ATOM 0 HA SER A 35 -8.625 -4.854 -4.731 1.00 71.52 H new ATOM 0 HB2 SER A 35 -10.820 -4.895 -3.623 1.00 43.13 H new ATOM 0 HB3 SER A 35 -9.891 -6.296 -3.128 1.00 43.13 H new ATOM 0 HG SER A 35 -10.918 -5.245 -1.330 1.00 15.22 H new ATOM 602 N SER A 36 -9.562 -2.407 -4.382 1.00 71.23 N ATOM 603 CA SER A 36 -9.735 -0.925 -4.408 1.00 2.35 C ATOM 604 C SER A 36 -10.116 -0.335 -3.027 1.00 13.34 C ATOM 605 O SER A 36 -9.624 0.730 -2.643 1.00 4.52 O ATOM 606 CB SER A 36 -10.813 -0.550 -5.442 1.00 51.44 C ATOM 607 OG SER A 36 -12.048 -1.191 -5.156 1.00 54.20 O ATOM 0 H SER A 36 -10.144 -2.893 -5.065 1.00 71.23 H new ATOM 0 HA SER A 36 -8.771 -0.497 -4.684 1.00 2.35 H new ATOM 0 HB2 SER A 36 -10.954 0.531 -5.447 1.00 51.44 H new ATOM 0 HB3 SER A 36 -10.477 -0.832 -6.440 1.00 51.44 H new ATOM 0 HG SER A 36 -12.714 -0.933 -5.827 1.00 54.20 H new ATOM 613 N LYS A 37 -10.989 -1.049 -2.300 1.00 22.04 N ATOM 614 CA LYS A 37 -11.460 -0.641 -0.955 1.00 13.35 C ATOM 615 C LYS A 37 -10.372 -0.841 0.138 1.00 73.52 C ATOM 616 O LYS A 37 -10.375 -0.141 1.155 1.00 1.34 O ATOM 617 CB LYS A 37 -12.753 -1.409 -0.588 1.00 60.53 C ATOM 618 CG LYS A 37 -12.596 -2.945 -0.504 1.00 20.42 C ATOM 619 CD LYS A 37 -13.909 -3.647 -0.101 1.00 43.24 C ATOM 620 CE LYS A 37 -13.764 -5.172 0.011 1.00 44.13 C ATOM 621 NZ LYS A 37 -15.027 -5.805 0.465 1.00 64.33 N ATOM 0 H LYS A 37 -11.393 -1.928 -2.623 1.00 22.04 H new ATOM 0 HA LYS A 37 -11.676 0.427 -0.994 1.00 13.35 H new ATOM 0 HB2 LYS A 37 -13.116 -1.042 0.372 1.00 60.53 H new ATOM 0 HB3 LYS A 37 -13.519 -1.177 -1.328 1.00 60.53 H new ATOM 0 HG2 LYS A 37 -12.264 -3.327 -1.469 1.00 20.42 H new ATOM 0 HG3 LYS A 37 -11.819 -3.189 0.220 1.00 20.42 H new ATOM 0 HD2 LYS A 37 -14.249 -3.249 0.855 1.00 43.24 H new ATOM 0 HD3 LYS A 37 -14.680 -3.414 -0.836 1.00 43.24 H new ATOM 0 HE2 LYS A 37 -13.477 -5.584 -0.957 1.00 44.13 H new ATOM 0 HE3 LYS A 37 -12.963 -5.412 0.710 1.00 44.13 H new ATOM 0 HZ1 LYS A 37 -14.895 -6.835 0.530 1.00 64.33 H new ATOM 0 HZ2 LYS A 37 -15.287 -5.429 1.399 1.00 64.33 H new ATOM 0 HZ3 LYS A 37 -15.785 -5.595 -0.216 1.00 64.33 H new ATOM 635 N THR A 38 -9.434 -1.789 -0.091 1.00 2.10 N ATOM 636 CA THR A 38 -8.285 -2.020 0.819 1.00 1.01 C ATOM 637 C THR A 38 -7.246 -0.905 0.602 1.00 25.14 C ATOM 638 O THR A 38 -6.663 -0.380 1.549 1.00 15.31 O ATOM 639 CB THR A 38 -7.626 -3.425 0.577 1.00 5.14 C ATOM 640 OG1 THR A 38 -8.599 -4.467 0.775 1.00 52.02 O ATOM 641 CG2 THR A 38 -6.411 -3.688 1.495 1.00 45.21 C ATOM 0 H THR A 38 -9.450 -2.409 -0.901 1.00 2.10 H new ATOM 0 HA THR A 38 -8.647 -2.004 1.847 1.00 1.01 H new ATOM 0 HB THR A 38 -7.267 -3.425 -0.452 1.00 5.14 H new ATOM 0 HG1 THR A 38 -9.101 -4.607 -0.055 1.00 52.02 H new ATOM 0 HG21 THR A 38 -5.999 -4.674 1.280 1.00 45.21 H new ATOM 0 HG22 THR A 38 -5.649 -2.930 1.316 1.00 45.21 H new ATOM 0 HG23 THR A 38 -6.727 -3.646 2.537 1.00 45.21 H new ATOM 649 N PHE A 39 -7.063 -0.530 -0.677 1.00 60.52 N ATOM 650 CA PHE A 39 -6.214 0.602 -1.082 1.00 14.31 C ATOM 651 C PHE A 39 -6.813 1.951 -0.609 1.00 0.44 C ATOM 652 O PHE A 39 -6.074 2.901 -0.379 1.00 31.21 O ATOM 653 CB PHE A 39 -6.027 0.602 -2.623 1.00 45.32 C ATOM 654 CG PHE A 39 -5.323 -0.640 -3.191 1.00 72.25 C ATOM 655 CD1 PHE A 39 -4.243 -1.231 -2.525 1.00 2.42 C ATOM 656 CD2 PHE A 39 -5.732 -1.207 -4.401 1.00 22.44 C ATOM 657 CE1 PHE A 39 -3.609 -2.342 -3.045 1.00 61.14 C ATOM 658 CE2 PHE A 39 -5.095 -2.322 -4.916 1.00 42.20 C ATOM 659 CZ PHE A 39 -4.034 -2.886 -4.240 1.00 0.00 C ATOM 0 H PHE A 39 -7.504 -1.008 -1.463 1.00 60.52 H new ATOM 0 HA PHE A 39 -5.241 0.485 -0.606 1.00 14.31 H new ATOM 0 HB2 PHE A 39 -7.006 0.693 -3.093 1.00 45.32 H new ATOM 0 HB3 PHE A 39 -5.455 1.486 -2.905 1.00 45.32 H new ATOM 0 HD1 PHE A 39 -3.900 -0.812 -1.590 1.00 2.42 H new ATOM 0 HD2 PHE A 39 -6.557 -0.768 -4.942 1.00 22.44 H new ATOM 0 HE1 PHE A 39 -2.779 -2.786 -2.516 1.00 61.14 H new ATOM 0 HE2 PHE A 39 -5.429 -2.751 -5.849 1.00 42.20 H new ATOM 0 HZ PHE A 39 -3.535 -3.754 -4.646 1.00 0.00 H new ATOM 669 N ALA A 40 -8.158 2.012 -0.484 1.00 65.32 N ATOM 670 CA ALA A 40 -8.884 3.190 0.056 1.00 53.32 C ATOM 671 C ALA A 40 -8.708 3.323 1.590 1.00 53.43 C ATOM 672 O ALA A 40 -8.650 4.439 2.125 1.00 45.20 O ATOM 673 CB ALA A 40 -10.371 3.106 -0.311 1.00 42.31 C ATOM 0 H ALA A 40 -8.774 1.246 -0.755 1.00 65.32 H new ATOM 0 HA ALA A 40 -8.454 4.083 -0.398 1.00 53.32 H new ATOM 0 HB1 ALA A 40 -10.894 3.974 0.090 1.00 42.31 H new ATOM 0 HB2 ALA A 40 -10.478 3.087 -1.396 1.00 42.31 H new ATOM 0 HB3 ALA A 40 -10.799 2.197 0.112 1.00 42.31 H new ATOM 679 N TYR A 41 -8.656 2.173 2.293 1.00 63.43 N ATOM 680 CA TYR A 41 -8.315 2.118 3.735 1.00 53.25 C ATOM 681 C TYR A 41 -6.873 2.633 3.969 1.00 72.31 C ATOM 682 O TYR A 41 -6.630 3.499 4.816 1.00 44.12 O ATOM 683 CB TYR A 41 -8.476 0.664 4.265 1.00 51.01 C ATOM 684 CG TYR A 41 -8.040 0.471 5.730 1.00 4.04 C ATOM 685 CD1 TYR A 41 -8.859 0.881 6.788 1.00 30.13 C ATOM 686 CD2 TYR A 41 -6.800 -0.098 6.053 1.00 25.14 C ATOM 687 CE1 TYR A 41 -8.461 0.727 8.103 1.00 4.11 C ATOM 688 CE2 TYR A 41 -6.405 -0.252 7.366 1.00 44.24 C ATOM 689 CZ TYR A 41 -7.233 0.163 8.385 1.00 2.42 C ATOM 690 OH TYR A 41 -6.832 0.007 9.698 1.00 22.53 O ATOM 0 H TYR A 41 -8.848 1.259 1.882 1.00 63.43 H new ATOM 0 HA TYR A 41 -8.999 2.764 4.285 1.00 53.25 H new ATOM 0 HB2 TYR A 41 -9.520 0.368 4.167 1.00 51.01 H new ATOM 0 HB3 TYR A 41 -7.894 -0.007 3.634 1.00 51.01 H new ATOM 0 HD1 TYR A 41 -9.819 1.326 6.573 1.00 30.13 H new ATOM 0 HD2 TYR A 41 -6.142 -0.422 5.260 1.00 25.14 H new ATOM 0 HE1 TYR A 41 -9.108 1.047 8.906 1.00 4.11 H new ATOM 0 HE2 TYR A 41 -5.448 -0.697 7.594 1.00 44.24 H new ATOM 0 HH TYR A 41 -5.944 -0.406 9.722 1.00 22.53 H new ATOM 700 N LEU A 42 -5.941 2.078 3.183 1.00 10.40 N ATOM 701 CA LEU A 42 -4.510 2.453 3.185 1.00 1.32 C ATOM 702 C LEU A 42 -4.284 3.896 2.680 1.00 33.21 C ATOM 703 O LEU A 42 -3.294 4.526 3.027 1.00 10.14 O ATOM 704 CB LEU A 42 -3.744 1.440 2.310 1.00 32.20 C ATOM 705 CG LEU A 42 -3.747 -0.027 2.842 1.00 33.04 C ATOM 706 CD1 LEU A 42 -3.234 -1.032 1.789 1.00 70.04 C ATOM 707 CD2 LEU A 42 -2.937 -0.121 4.144 1.00 12.13 C ATOM 0 H LEU A 42 -6.159 1.341 2.513 1.00 10.40 H new ATOM 0 HA LEU A 42 -4.139 2.426 4.210 1.00 1.32 H new ATOM 0 HB2 LEU A 42 -4.175 1.448 1.309 1.00 32.20 H new ATOM 0 HB3 LEU A 42 -2.711 1.774 2.215 1.00 32.20 H new ATOM 0 HG LEU A 42 -4.781 -0.300 3.053 1.00 33.04 H new ATOM 0 HD11 LEU A 42 -3.255 -2.039 2.206 1.00 70.04 H new ATOM 0 HD12 LEU A 42 -3.872 -0.992 0.906 1.00 70.04 H new ATOM 0 HD13 LEU A 42 -2.212 -0.776 1.510 1.00 70.04 H new ATOM 0 HD21 LEU A 42 -2.947 -1.149 4.505 1.00 12.13 H new ATOM 0 HD22 LEU A 42 -1.909 0.188 3.956 1.00 12.13 H new ATOM 0 HD23 LEU A 42 -3.380 0.532 4.896 1.00 12.13 H new ATOM 719 N ALA A 43 -5.210 4.400 1.853 1.00 24.35 N ATOM 720 CA ALA A 43 -5.190 5.794 1.366 1.00 64.03 C ATOM 721 C ALA A 43 -5.424 6.788 2.519 1.00 25.31 C ATOM 722 O ALA A 43 -4.579 7.638 2.803 1.00 55.34 O ATOM 723 CB ALA A 43 -6.248 5.977 0.275 1.00 0.53 C ATOM 0 H ALA A 43 -5.997 3.855 1.500 1.00 24.35 H new ATOM 0 HA ALA A 43 -4.206 6.000 0.946 1.00 64.03 H new ATOM 0 HB1 ALA A 43 -6.229 7.007 -0.081 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -6.036 5.303 -0.555 1.00 0.53 H new ATOM 0 HB3 ALA A 43 -7.234 5.752 0.683 1.00 0.53 H new ATOM 729 N ALA A 44 -6.574 6.638 3.193 1.00 51.12 N ATOM 730 CA ALA A 44 -6.955 7.472 4.351 1.00 11.45 C ATOM 731 C ALA A 44 -5.930 7.357 5.511 1.00 51.41 C ATOM 732 O ALA A 44 -5.647 8.335 6.206 1.00 4.23 O ATOM 733 CB ALA A 44 -8.360 7.079 4.820 1.00 33.04 C ATOM 0 H ALA A 44 -7.271 5.933 2.952 1.00 51.12 H new ATOM 0 HA ALA A 44 -6.957 8.516 4.037 1.00 11.45 H new ATOM 0 HB1 ALA A 44 -8.643 7.693 5.675 1.00 33.04 H new ATOM 0 HB2 ALA A 44 -9.071 7.235 4.009 1.00 33.04 H new ATOM 0 HB3 ALA A 44 -8.366 6.028 5.110 1.00 33.04 H new ATOM 739 N LYS A 45 -5.383 6.138 5.685 1.00 73.25 N ATOM 740 CA LYS A 45 -4.329 5.834 6.678 1.00 20.44 C ATOM 741 C LYS A 45 -3.010 6.597 6.372 1.00 44.22 C ATOM 742 O LYS A 45 -2.458 7.257 7.254 1.00 74.10 O ATOM 743 CB LYS A 45 -4.088 4.289 6.703 1.00 34.10 C ATOM 744 CG LYS A 45 -2.934 3.738 7.597 1.00 12.10 C ATOM 745 CD LYS A 45 -3.160 3.866 9.140 1.00 50.12 C ATOM 746 CE LYS A 45 -2.636 5.185 9.746 1.00 3.24 C ATOM 747 NZ LYS A 45 -2.787 5.231 11.220 1.00 22.22 N ATOM 0 H LYS A 45 -5.663 5.326 5.135 1.00 73.25 H new ATOM 0 HA LYS A 45 -4.664 6.170 7.660 1.00 20.44 H new ATOM 0 HB2 LYS A 45 -5.014 3.813 7.024 1.00 34.10 H new ATOM 0 HB3 LYS A 45 -3.900 3.965 5.679 1.00 34.10 H new ATOM 0 HG2 LYS A 45 -2.781 2.686 7.355 1.00 12.10 H new ATOM 0 HG3 LYS A 45 -2.014 4.262 7.337 1.00 12.10 H new ATOM 0 HD2 LYS A 45 -4.227 3.781 9.348 1.00 50.12 H new ATOM 0 HD3 LYS A 45 -2.670 3.030 9.639 1.00 50.12 H new ATOM 0 HE2 LYS A 45 -1.584 5.307 9.488 1.00 3.24 H new ATOM 0 HE3 LYS A 45 -3.173 6.024 9.302 1.00 3.24 H new ATOM 0 HZ1 LYS A 45 -2.421 6.136 11.578 1.00 22.22 H new ATOM 0 HZ2 LYS A 45 -3.793 5.142 11.469 1.00 22.22 H new ATOM 0 HZ3 LYS A 45 -2.253 4.448 11.648 1.00 22.22 H new ATOM 761 N LEU A 46 -2.530 6.526 5.114 1.00 15.34 N ATOM 762 CA LEU A 46 -1.181 7.038 4.727 1.00 63.25 C ATOM 763 C LEU A 46 -1.227 8.445 4.059 1.00 33.54 C ATOM 764 O LEU A 46 -0.226 8.870 3.469 1.00 61.34 O ATOM 765 CB LEU A 46 -0.487 6.007 3.786 1.00 65.31 C ATOM 766 CG LEU A 46 -0.438 4.526 4.306 1.00 13.13 C ATOM 767 CD1 LEU A 46 0.238 3.590 3.287 1.00 32.21 C ATOM 768 CD2 LEU A 46 0.245 4.429 5.683 1.00 24.22 C ATOM 0 H LEU A 46 -3.053 6.119 4.339 1.00 15.34 H new ATOM 0 HA LEU A 46 -0.603 7.158 5.644 1.00 63.25 H new ATOM 0 HB2 LEU A 46 -1.002 6.017 2.825 1.00 65.31 H new ATOM 0 HB3 LEU A 46 0.534 6.341 3.604 1.00 65.31 H new ATOM 0 HG LEU A 46 -1.470 4.196 4.426 1.00 13.13 H new ATOM 0 HD11 LEU A 46 0.254 2.574 3.681 1.00 32.21 H new ATOM 0 HD12 LEU A 46 -0.320 3.608 2.351 1.00 32.21 H new ATOM 0 HD13 LEU A 46 1.259 3.925 3.107 1.00 32.21 H new ATOM 0 HD21 LEU A 46 0.260 3.389 6.009 1.00 24.22 H new ATOM 0 HD22 LEU A 46 1.267 4.801 5.609 1.00 24.22 H new ATOM 0 HD23 LEU A 46 -0.308 5.028 6.406 1.00 24.22 H new ATOM 780 N ASP A 47 -2.386 9.158 4.181 1.00 72.40 N ATOM 781 CA ASP A 47 -2.624 10.530 3.603 1.00 61.44 C ATOM 782 C ASP A 47 -2.687 10.538 2.047 1.00 74.01 C ATOM 783 O ASP A 47 -2.649 11.604 1.418 1.00 63.44 O ATOM 784 CB ASP A 47 -1.561 11.561 4.096 1.00 55.32 C ATOM 785 CG ASP A 47 -1.604 11.816 5.605 1.00 30.10 C ATOM 786 OD1 ASP A 47 -1.181 10.939 6.372 1.00 13.04 O ATOM 787 OD2 ASP A 47 -2.036 12.906 6.035 1.00 54.25 O ATOM 0 H ASP A 47 -3.194 8.798 4.688 1.00 72.40 H new ATOM 0 HA ASP A 47 -3.605 10.830 3.971 1.00 61.44 H new ATOM 0 HB2 ASP A 47 -0.568 11.203 3.825 1.00 55.32 H new ATOM 0 HB3 ASP A 47 -1.713 12.505 3.573 1.00 55.32 H new ATOM 792 N LYS A 48 -2.817 9.352 1.437 1.00 52.42 N ATOM 793 CA LYS A 48 -2.753 9.178 -0.034 1.00 11.01 C ATOM 794 C LYS A 48 -4.142 8.974 -0.674 1.00 44.23 C ATOM 795 O LYS A 48 -5.180 9.073 -0.017 1.00 51.03 O ATOM 796 CB LYS A 48 -1.847 7.966 -0.366 1.00 22.35 C ATOM 797 CG LYS A 48 -0.456 8.019 0.283 1.00 3.23 C ATOM 798 CD LYS A 48 0.317 9.317 -0.037 1.00 20.24 C ATOM 799 CE LYS A 48 1.666 9.379 0.686 1.00 14.05 C ATOM 800 NZ LYS A 48 2.312 10.705 0.550 1.00 3.53 N ATOM 0 H LYS A 48 -2.970 8.480 1.944 1.00 52.42 H new ATOM 0 HA LYS A 48 -2.340 10.096 -0.452 1.00 11.01 H new ATOM 0 HB2 LYS A 48 -2.350 7.053 -0.046 1.00 22.35 H new ATOM 0 HB3 LYS A 48 -1.728 7.902 -1.448 1.00 22.35 H new ATOM 0 HG2 LYS A 48 -0.563 7.925 1.364 1.00 3.23 H new ATOM 0 HG3 LYS A 48 0.128 7.163 -0.055 1.00 3.23 H new ATOM 0 HD2 LYS A 48 0.479 9.386 -1.113 1.00 20.24 H new ATOM 0 HD3 LYS A 48 -0.287 10.178 0.250 1.00 20.24 H new ATOM 0 HE2 LYS A 48 1.521 9.154 1.743 1.00 14.05 H new ATOM 0 HE3 LYS A 48 2.327 8.611 0.284 1.00 14.05 H new ATOM 0 HZ1 LYS A 48 3.222 10.701 1.054 1.00 3.53 H new ATOM 0 HZ2 LYS A 48 2.475 10.910 -0.456 1.00 3.53 H new ATOM 0 HZ3 LYS A 48 1.694 11.436 0.957 1.00 3.53 H new ATOM 814 N ASN A 49 -4.129 8.742 -2.003 1.00 23.50 N ATOM 815 CA ASN A 49 -5.293 8.239 -2.769 1.00 52.42 C ATOM 816 C ASN A 49 -5.099 6.722 -3.070 1.00 34.13 C ATOM 817 O ASN A 49 -3.949 6.260 -3.101 1.00 21.12 O ATOM 818 CB ASN A 49 -5.452 9.054 -4.090 1.00 23.02 C ATOM 819 CG ASN A 49 -5.967 10.494 -3.902 1.00 24.51 C ATOM 820 OD1 ASN A 49 -5.634 11.146 -2.806 1.00 33.12 O flip ATOM 821 ND2 ASN A 49 -6.664 11.026 -4.754 1.00 3.35 N flip ATOM 0 H ASN A 49 -3.304 8.899 -2.582 1.00 23.50 H new ATOM 0 HA ASN A 49 -6.202 8.364 -2.181 1.00 52.42 H new ATOM 0 HB2 ASN A 49 -4.487 9.091 -4.596 1.00 23.02 H new ATOM 0 HB3 ASN A 49 -6.137 8.521 -4.749 1.00 23.02 H new ATOM 0 HD21 ASN A 49 -6.917 10.514 -5.599 1.00 3.35 H new ATOM 0 HD22 ASN A 49 -6.993 11.982 -4.620 1.00 3.35 H new ATOM 828 N PRO A 50 -6.214 5.919 -3.268 1.00 33.52 N ATOM 829 CA PRO A 50 -6.137 4.464 -3.623 1.00 23.11 C ATOM 830 C PRO A 50 -5.143 4.129 -4.767 1.00 13.25 C ATOM 831 O PRO A 50 -4.500 3.074 -4.750 1.00 73.43 O ATOM 832 CB PRO A 50 -7.586 4.135 -4.048 1.00 52.50 C ATOM 833 CG PRO A 50 -8.435 5.067 -3.238 1.00 54.41 C ATOM 834 CD PRO A 50 -7.636 6.351 -3.109 1.00 12.32 C ATOM 0 HA PRO A 50 -5.760 3.878 -2.784 1.00 23.11 H new ATOM 0 HB2 PRO A 50 -7.732 4.293 -5.117 1.00 52.50 H new ATOM 0 HB3 PRO A 50 -7.833 3.093 -3.843 1.00 52.50 H new ATOM 0 HG2 PRO A 50 -9.391 5.250 -3.728 1.00 54.41 H new ATOM 0 HG3 PRO A 50 -8.655 4.643 -2.258 1.00 54.41 H new ATOM 0 HD2 PRO A 50 -7.920 7.074 -3.873 1.00 12.32 H new ATOM 0 HD3 PRO A 50 -7.801 6.827 -2.142 1.00 12.32 H new ATOM 842 N ASN A 51 -5.038 5.050 -5.750 1.00 75.50 N ATOM 843 CA ASN A 51 -4.094 4.934 -6.884 1.00 55.52 C ATOM 844 C ASN A 51 -2.627 4.859 -6.398 1.00 64.21 C ATOM 845 O ASN A 51 -1.903 3.937 -6.765 1.00 63.42 O ATOM 846 CB ASN A 51 -4.276 6.130 -7.852 1.00 12.32 C ATOM 847 CG ASN A 51 -5.685 6.213 -8.457 1.00 12.34 C ATOM 848 OD1 ASN A 51 -6.377 5.210 -8.610 1.00 24.24 O ATOM 849 ND2 ASN A 51 -6.120 7.406 -8.820 1.00 41.13 N ATOM 0 H ASN A 51 -5.606 5.896 -5.780 1.00 75.50 H new ATOM 0 HA ASN A 51 -4.317 4.006 -7.411 1.00 55.52 H new ATOM 0 HB2 ASN A 51 -4.062 7.056 -7.318 1.00 12.32 H new ATOM 0 HB3 ASN A 51 -3.546 6.051 -8.658 1.00 12.32 H new ATOM 0 HD21 ASN A 51 -7.046 7.506 -9.236 1.00 41.13 H new ATOM 0 HD22 ASN A 51 -5.530 8.227 -8.685 1.00 41.13 H new ATOM 856 N GLN A 52 -2.236 5.812 -5.524 1.00 63.51 N ATOM 857 CA GLN A 52 -0.864 5.891 -4.952 1.00 4.23 C ATOM 858 C GLN A 52 -0.453 4.583 -4.247 1.00 74.22 C ATOM 859 O GLN A 52 0.652 4.062 -4.458 1.00 43.14 O ATOM 860 CB GLN A 52 -0.763 7.074 -3.948 1.00 54.33 C ATOM 861 CG GLN A 52 -0.906 8.477 -4.570 1.00 60.44 C ATOM 862 CD GLN A 52 0.204 8.818 -5.573 1.00 45.25 C ATOM 863 OE1 GLN A 52 1.327 8.328 -5.476 1.00 30.22 O ATOM 864 NE2 GLN A 52 -0.087 9.688 -6.523 1.00 32.22 N ATOM 0 H GLN A 52 -2.858 6.549 -5.192 1.00 63.51 H new ATOM 0 HA GLN A 52 -0.180 6.054 -5.785 1.00 4.23 H new ATOM 0 HB2 GLN A 52 -1.534 6.951 -3.188 1.00 54.33 H new ATOM 0 HB3 GLN A 52 0.199 7.016 -3.439 1.00 54.33 H new ATOM 0 HG2 GLN A 52 -1.871 8.547 -5.071 1.00 60.44 H new ATOM 0 HG3 GLN A 52 -0.906 9.221 -3.773 1.00 60.44 H new ATOM 0 HE21 GLN A 52 -1.026 10.082 -6.584 1.00 32.22 H new ATOM 0 HE22 GLN A 52 0.627 9.966 -7.196 1.00 32.22 H new ATOM 873 N VAL A 53 -1.373 4.067 -3.424 1.00 42.31 N ATOM 874 CA VAL A 53 -1.166 2.839 -2.641 1.00 3.55 C ATOM 875 C VAL A 53 -1.003 1.600 -3.555 1.00 31.30 C ATOM 876 O VAL A 53 -0.098 0.784 -3.345 1.00 51.13 O ATOM 877 CB VAL A 53 -2.357 2.612 -1.651 1.00 21.02 C ATOM 878 CG1 VAL A 53 -2.160 1.315 -0.837 1.00 60.25 C ATOM 879 CG2 VAL A 53 -2.547 3.841 -0.721 1.00 33.34 C ATOM 0 H VAL A 53 -2.289 4.491 -3.280 1.00 42.31 H new ATOM 0 HA VAL A 53 -0.244 2.967 -2.074 1.00 3.55 H new ATOM 0 HB VAL A 53 -3.268 2.497 -2.238 1.00 21.02 H new ATOM 0 HG11 VAL A 53 -3.001 1.181 -0.157 1.00 60.25 H new ATOM 0 HG12 VAL A 53 -2.103 0.464 -1.516 1.00 60.25 H new ATOM 0 HG13 VAL A 53 -1.236 1.383 -0.262 1.00 60.25 H new ATOM 0 HG21 VAL A 53 -3.380 3.659 -0.043 1.00 33.34 H new ATOM 0 HG22 VAL A 53 -1.637 4.004 -0.143 1.00 33.34 H new ATOM 0 HG23 VAL A 53 -2.757 4.725 -1.324 1.00 33.34 H new ATOM 889 N SER A 54 -1.890 1.483 -4.565 1.00 23.12 N ATOM 890 CA SER A 54 -1.873 0.363 -5.539 1.00 40.22 C ATOM 891 C SER A 54 -0.541 0.292 -6.312 1.00 34.54 C ATOM 892 O SER A 54 0.023 -0.791 -6.480 1.00 40.13 O ATOM 893 CB SER A 54 -3.043 0.490 -6.539 1.00 11.34 C ATOM 894 OG SER A 54 -3.048 -0.580 -7.485 1.00 62.32 O ATOM 0 H SER A 54 -2.637 2.158 -4.731 1.00 23.12 H new ATOM 0 HA SER A 54 -1.983 -0.557 -4.965 1.00 40.22 H new ATOM 0 HB2 SER A 54 -3.987 0.499 -5.995 1.00 11.34 H new ATOM 0 HB3 SER A 54 -2.970 1.441 -7.066 1.00 11.34 H new ATOM 0 HG SER A 54 -3.802 -0.468 -8.101 1.00 62.32 H new ATOM 900 N GLU A 55 -0.051 1.463 -6.763 1.00 72.31 N ATOM 901 CA GLU A 55 1.241 1.578 -7.480 1.00 14.32 C ATOM 902 C GLU A 55 2.412 1.032 -6.627 1.00 33.13 C ATOM 903 O GLU A 55 3.175 0.180 -7.090 1.00 64.55 O ATOM 904 CB GLU A 55 1.513 3.055 -7.864 1.00 13.04 C ATOM 905 CG GLU A 55 0.450 3.687 -8.788 1.00 32.33 C ATOM 906 CD GLU A 55 0.622 5.206 -8.990 1.00 5.25 C ATOM 907 OE1 GLU A 55 0.801 5.928 -7.982 1.00 42.25 O ATOM 908 OE2 GLU A 55 0.575 5.685 -10.148 1.00 73.43 O ATOM 0 H GLU A 55 -0.534 2.353 -6.643 1.00 72.31 H new ATOM 0 HA GLU A 55 1.172 0.976 -8.386 1.00 14.32 H new ATOM 0 HB2 GLU A 55 1.580 3.647 -6.951 1.00 13.04 H new ATOM 0 HB3 GLU A 55 2.484 3.116 -8.355 1.00 13.04 H new ATOM 0 HG2 GLU A 55 0.488 3.194 -9.760 1.00 32.33 H new ATOM 0 HG3 GLU A 55 -0.539 3.495 -8.372 1.00 32.33 H new ATOM 915 N ARG A 56 2.508 1.503 -5.362 1.00 70.41 N ATOM 916 CA ARG A 56 3.619 1.128 -4.448 1.00 71.02 C ATOM 917 C ARG A 56 3.541 -0.352 -4.025 1.00 54.44 C ATOM 918 O ARG A 56 4.573 -0.995 -3.879 1.00 3.43 O ATOM 919 CB ARG A 56 3.663 2.045 -3.200 1.00 65.10 C ATOM 920 CG ARG A 56 3.756 3.548 -3.513 1.00 25.34 C ATOM 921 CD ARG A 56 4.855 3.912 -4.536 1.00 1.14 C ATOM 922 NE ARG A 56 4.867 5.355 -4.836 1.00 33.10 N ATOM 923 CZ ARG A 56 3.957 6.008 -5.541 1.00 74.23 C ATOM 924 NH1 ARG A 56 2.920 5.411 -6.044 1.00 33.24 N ATOM 925 NH2 ARG A 56 4.083 7.277 -5.712 1.00 53.11 N ATOM 0 H ARG A 56 1.831 2.144 -4.948 1.00 70.41 H new ATOM 0 HA ARG A 56 4.544 1.268 -5.007 1.00 71.02 H new ATOM 0 HB2 ARG A 56 2.769 1.866 -2.602 1.00 65.10 H new ATOM 0 HB3 ARG A 56 4.518 1.761 -2.587 1.00 65.10 H new ATOM 0 HG2 ARG A 56 2.793 3.889 -3.893 1.00 25.34 H new ATOM 0 HG3 ARG A 56 3.943 4.090 -2.586 1.00 25.34 H new ATOM 0 HD2 ARG A 56 5.828 3.614 -4.146 1.00 1.14 H new ATOM 0 HD3 ARG A 56 4.695 3.351 -5.457 1.00 1.14 H new ATOM 0 HE ARG A 56 5.647 5.899 -4.467 1.00 33.10 H new ATOM 0 HH11 ARG A 56 2.788 4.410 -5.900 1.00 33.24 H new ATOM 0 HH12 ARG A 56 2.237 5.943 -6.583 1.00 33.24 H new ATOM 0 HH21 ARG A 56 4.878 7.770 -5.306 1.00 53.11 H new ATOM 0 HH22 ARG A 56 3.388 7.790 -6.254 1.00 53.11 H new ATOM 939 N PHE A 57 2.312 -0.876 -3.854 1.00 13.53 N ATOM 940 CA PHE A 57 2.062 -2.326 -3.648 1.00 53.02 C ATOM 941 C PHE A 57 2.732 -3.168 -4.763 1.00 35.22 C ATOM 942 O PHE A 57 3.503 -4.098 -4.490 1.00 14.01 O ATOM 943 CB PHE A 57 0.519 -2.599 -3.598 1.00 24.04 C ATOM 944 CG PHE A 57 0.099 -4.050 -3.904 1.00 24.43 C ATOM 945 CD1 PHE A 57 0.525 -5.108 -3.100 1.00 44.45 C ATOM 946 CD2 PHE A 57 -0.688 -4.351 -5.020 1.00 45.40 C ATOM 947 CE1 PHE A 57 0.179 -6.412 -3.399 1.00 45.03 C ATOM 948 CE2 PHE A 57 -1.038 -5.653 -5.313 1.00 54.24 C ATOM 949 CZ PHE A 57 -0.599 -6.685 -4.506 1.00 33.22 C ATOM 0 H PHE A 57 1.462 -0.312 -3.854 1.00 13.53 H new ATOM 0 HA PHE A 57 2.503 -2.623 -2.697 1.00 53.02 H new ATOM 0 HB2 PHE A 57 0.151 -2.332 -2.607 1.00 24.04 H new ATOM 0 HB3 PHE A 57 0.026 -1.937 -4.310 1.00 24.04 H new ATOM 0 HD1 PHE A 57 1.134 -4.905 -2.231 1.00 44.45 H new ATOM 0 HD2 PHE A 57 -1.027 -3.552 -5.663 1.00 45.40 H new ATOM 0 HE1 PHE A 57 0.518 -7.219 -2.766 1.00 45.03 H new ATOM 0 HE2 PHE A 57 -1.655 -5.866 -6.173 1.00 54.24 H new ATOM 0 HZ PHE A 57 -0.865 -7.705 -4.741 1.00 33.22 H new ATOM 959 N GLN A 58 2.431 -2.804 -6.014 1.00 25.15 N ATOM 960 CA GLN A 58 2.918 -3.522 -7.204 1.00 22.41 C ATOM 961 C GLN A 58 4.442 -3.339 -7.413 1.00 4.44 C ATOM 962 O GLN A 58 5.088 -4.201 -8.005 1.00 44.42 O ATOM 963 CB GLN A 58 2.100 -3.073 -8.436 1.00 3.10 C ATOM 964 CG GLN A 58 0.589 -3.351 -8.282 1.00 5.10 C ATOM 965 CD GLN A 58 -0.259 -2.850 -9.453 1.00 25.35 C ATOM 966 OE1 GLN A 58 -0.754 -1.724 -9.443 1.00 30.52 O ATOM 967 NE2 GLN A 58 -0.441 -3.674 -10.469 1.00 24.25 N ATOM 0 H GLN A 58 1.841 -2.001 -6.234 1.00 25.15 H new ATOM 0 HA GLN A 58 2.770 -4.592 -7.056 1.00 22.41 H new ATOM 0 HB2 GLN A 58 2.254 -2.007 -8.600 1.00 3.10 H new ATOM 0 HB3 GLN A 58 2.472 -3.589 -9.321 1.00 3.10 H new ATOM 0 HG2 GLN A 58 0.437 -4.425 -8.170 1.00 5.10 H new ATOM 0 HG3 GLN A 58 0.235 -2.882 -7.364 1.00 5.10 H new ATOM 0 HE21 GLN A 58 -0.020 -4.603 -10.454 1.00 24.25 H new ATOM 0 HE22 GLN A 58 -1.002 -3.381 -11.269 1.00 24.25 H new ATOM 976 N GLN A 59 5.006 -2.225 -6.891 1.00 54.53 N ATOM 977 CA GLN A 59 6.470 -2.002 -6.872 1.00 12.33 C ATOM 978 C GLN A 59 7.126 -2.998 -5.897 1.00 53.24 C ATOM 979 O GLN A 59 7.999 -3.768 -6.293 1.00 4.03 O ATOM 980 CB GLN A 59 6.817 -0.536 -6.460 1.00 30.34 C ATOM 981 CG GLN A 59 6.338 0.552 -7.445 1.00 40.21 C ATOM 982 CD GLN A 59 6.923 0.396 -8.849 1.00 42.44 C ATOM 983 OE1 GLN A 59 7.987 0.919 -9.155 1.00 12.23 O ATOM 984 NE2 GLN A 59 6.238 -0.325 -9.714 1.00 61.10 N ATOM 0 H GLN A 59 4.467 -1.465 -6.476 1.00 54.53 H new ATOM 0 HA GLN A 59 6.858 -2.163 -7.878 1.00 12.33 H new ATOM 0 HB2 GLN A 59 6.379 -0.337 -5.482 1.00 30.34 H new ATOM 0 HB3 GLN A 59 7.898 -0.453 -6.348 1.00 30.34 H new ATOM 0 HG2 GLN A 59 5.250 0.523 -7.507 1.00 40.21 H new ATOM 0 HG3 GLN A 59 6.609 1.532 -7.053 1.00 40.21 H new ATOM 0 HE21 GLN A 59 5.354 -0.751 -9.436 1.00 61.10 H new ATOM 0 HE22 GLN A 59 6.592 -0.457 -10.661 1.00 61.10 H new ATOM 993 N LEU A 60 6.627 -2.995 -4.644 1.00 20.14 N ATOM 994 CA LEU A 60 7.084 -3.878 -3.544 1.00 32.51 C ATOM 995 C LEU A 60 7.196 -5.364 -3.979 1.00 63.41 C ATOM 996 O LEU A 60 8.229 -6.002 -3.749 1.00 3.20 O ATOM 997 CB LEU A 60 6.102 -3.723 -2.345 1.00 52.11 C ATOM 998 CG LEU A 60 6.235 -2.390 -1.517 1.00 43.03 C ATOM 999 CD1 LEU A 60 4.931 -2.053 -0.753 1.00 52.11 C ATOM 1000 CD2 LEU A 60 7.430 -2.463 -0.534 1.00 1.40 C ATOM 0 H LEU A 60 5.877 -2.365 -4.359 1.00 20.14 H new ATOM 0 HA LEU A 60 8.089 -3.574 -3.251 1.00 32.51 H new ATOM 0 HB2 LEU A 60 5.082 -3.793 -2.724 1.00 52.11 H new ATOM 0 HB3 LEU A 60 6.249 -4.565 -1.668 1.00 52.11 H new ATOM 0 HG LEU A 60 6.419 -1.588 -2.232 1.00 43.03 H new ATOM 0 HD11 LEU A 60 5.065 -1.126 -0.195 1.00 52.11 H new ATOM 0 HD12 LEU A 60 4.113 -1.933 -1.464 1.00 52.11 H new ATOM 0 HD13 LEU A 60 4.695 -2.862 -0.062 1.00 52.11 H new ATOM 0 HD21 LEU A 60 7.499 -1.530 0.025 1.00 1.40 H new ATOM 0 HD22 LEU A 60 7.281 -3.291 0.159 1.00 1.40 H new ATOM 0 HD23 LEU A 60 8.352 -2.620 -1.093 1.00 1.40 H new ATOM 1012 N MET A 61 6.141 -5.877 -4.646 1.00 11.03 N ATOM 1013 CA MET A 61 6.104 -7.269 -5.169 1.00 60.11 C ATOM 1014 C MET A 61 7.267 -7.539 -6.166 1.00 72.43 C ATOM 1015 O MET A 61 8.038 -8.488 -5.992 1.00 32.40 O ATOM 1016 CB MET A 61 4.736 -7.538 -5.853 1.00 4.41 C ATOM 1017 CG MET A 61 3.489 -7.379 -4.952 1.00 30.11 C ATOM 1018 SD MET A 61 3.277 -8.694 -3.712 1.00 53.31 S ATOM 1019 CE MET A 61 4.328 -8.182 -2.350 1.00 50.13 C ATOM 0 H MET A 61 5.292 -5.345 -4.839 1.00 11.03 H new ATOM 0 HA MET A 61 6.229 -7.949 -4.326 1.00 60.11 H new ATOM 0 HB2 MET A 61 4.636 -6.861 -6.702 1.00 4.41 H new ATOM 0 HB3 MET A 61 4.745 -8.552 -6.253 1.00 4.41 H new ATOM 0 HG2 MET A 61 3.548 -6.420 -4.438 1.00 30.11 H new ATOM 0 HG3 MET A 61 2.602 -7.348 -5.584 1.00 30.11 H new ATOM 0 HE1 MET A 61 5.213 -8.817 -2.315 1.00 50.13 H new ATOM 0 HE2 MET A 61 4.631 -7.145 -2.494 1.00 50.13 H new ATOM 0 HE3 MET A 61 3.779 -8.273 -1.413 1.00 50.13 H new