USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 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 Single : A 18 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 CYS SG : rot -139:sc= -0.242! USER MOD Single : A 30 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.018) USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -1.79 (180deg=-2.48!) 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+ -177:sc= 0 (180deg=-0.0177) USER MOD Single : A 38 THR OG1 : rot 150:sc= 0.806 USER MOD Single : A 41 TYR OH : rot 178:sc= 0.568 USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= 0.134 (180deg=-0.914) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.0219 F(o=-1.9!,f=-0.022) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 52 GLN : amide:sc= 0.0361 K(o=0.036,f=-3.7!) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.356 X(o=-0.36,f=0) USER MOD Single : A 59 GLN : amide:sc=-0.00318 K(o=-0.0032,f=-0.9) USER MOD Single : A 61 MET CE :methyl -110:sc= -0.421 (180deg=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.979 8.448 0.259 1.00 53.52 N ATOM 285 CA TRP A 17 6.794 7.038 0.639 1.00 41.14 C ATOM 286 C TRP A 17 7.852 6.633 1.685 1.00 44.51 C ATOM 287 O TRP A 17 9.053 6.600 1.392 1.00 2.04 O ATOM 288 CB TRP A 17 6.868 6.118 -0.610 1.00 23.41 C ATOM 289 CG TRP A 17 5.673 6.238 -1.533 1.00 74.34 C ATOM 290 CD1 TRP A 17 5.631 6.773 -2.792 1.00 3.41 C ATOM 291 CD2 TRP A 17 4.340 5.798 -1.244 1.00 13.35 C ATOM 292 NE1 TRP A 17 4.360 6.677 -3.300 1.00 34.34 N ATOM 293 CE2 TRP A 17 3.548 6.087 -2.367 1.00 11.21 C ATOM 294 CE3 TRP A 17 3.744 5.188 -0.136 1.00 64.01 C ATOM 295 CZ2 TRP A 17 2.195 5.783 -2.415 1.00 74.13 C ATOM 296 CZ3 TRP A 17 2.406 4.881 -0.187 1.00 62.41 C ATOM 297 CH2 TRP A 17 1.639 5.180 -1.322 1.00 5.00 C ATOM 0 HA TRP A 17 5.805 6.920 1.081 1.00 41.14 H new ATOM 0 HB2 TRP A 17 7.773 6.355 -1.170 1.00 23.41 H new ATOM 0 HB3 TRP A 17 6.958 5.083 -0.282 1.00 23.41 H new ATOM 0 HD1 TRP A 17 6.474 7.207 -3.309 1.00 3.41 H new ATOM 0 HE1 TRP A 17 4.067 6.994 -4.224 1.00 34.34 H new ATOM 0 HE3 TRP A 17 4.326 4.962 0.745 1.00 64.01 H new ATOM 0 HZ2 TRP A 17 1.601 6.015 -3.287 1.00 74.13 H new ATOM 0 HZ3 TRP A 17 1.938 4.402 0.660 1.00 62.41 H new ATOM 0 HH2 TRP A 17 0.589 4.929 -1.333 1.00 5.00 H new ATOM 308 N THR A 18 7.392 6.358 2.911 1.00 31.30 N ATOM 309 CA THR A 18 8.273 6.054 4.058 1.00 62.41 C ATOM 310 C THR A 18 8.294 4.550 4.372 1.00 20.43 C ATOM 311 O THR A 18 7.454 3.783 3.886 1.00 43.23 O ATOM 312 CB THR A 18 7.830 6.832 5.347 1.00 23.33 C ATOM 313 OG1 THR A 18 6.565 6.339 5.827 1.00 24.12 O ATOM 314 CG2 THR A 18 7.714 8.345 5.096 1.00 2.23 C ATOM 0 H THR A 18 6.399 6.338 3.142 1.00 31.30 H new ATOM 0 HA THR A 18 9.274 6.375 3.769 1.00 62.41 H new ATOM 0 HB THR A 18 8.603 6.664 6.097 1.00 23.33 H new ATOM 0 HG1 THR A 18 6.305 6.834 6.632 1.00 24.12 H new ATOM 0 HG21 THR A 18 7.405 8.844 6.015 1.00 2.23 H new ATOM 0 HG22 THR A 18 8.680 8.736 4.778 1.00 2.23 H new ATOM 0 HG23 THR A 18 6.974 8.529 4.317 1.00 2.23 H new ATOM 322 N ARG A 19 9.263 4.153 5.219 1.00 5.13 N ATOM 323 CA ARG A 19 9.383 2.771 5.738 1.00 34.51 C ATOM 324 C ARG A 19 8.153 2.351 6.583 1.00 4.42 C ATOM 325 O ARG A 19 7.918 1.160 6.789 1.00 1.23 O ATOM 326 CB ARG A 19 10.679 2.621 6.573 1.00 65.33 C ATOM 327 CG ARG A 19 10.784 3.592 7.776 1.00 11.52 C ATOM 328 CD ARG A 19 12.024 3.332 8.651 1.00 33.42 C ATOM 329 NE ARG A 19 11.980 2.006 9.303 1.00 70.54 N ATOM 330 CZ ARG A 19 13.013 1.377 9.831 1.00 44.13 C ATOM 331 NH1 ARG A 19 14.203 1.893 9.812 1.00 32.22 N ATOM 332 NH2 ARG A 19 12.840 0.224 10.389 1.00 62.21 N ATOM 0 H ARG A 19 9.988 4.781 5.565 1.00 5.13 H new ATOM 0 HA ARG A 19 9.427 2.106 4.875 1.00 34.51 H new ATOM 0 HB2 ARG A 19 10.742 1.597 6.942 1.00 65.33 H new ATOM 0 HB3 ARG A 19 11.537 2.778 5.920 1.00 65.33 H new ATOM 0 HG2 ARG A 19 10.815 4.617 7.407 1.00 11.52 H new ATOM 0 HG3 ARG A 19 9.887 3.501 8.389 1.00 11.52 H new ATOM 0 HD2 ARG A 19 12.921 3.403 8.036 1.00 33.42 H new ATOM 0 HD3 ARG A 19 12.098 4.107 9.413 1.00 33.42 H new ATOM 0 HE ARG A 19 11.075 1.538 9.349 1.00 70.54 H new ATOM 0 HH11 ARG A 19 14.357 2.805 9.382 1.00 32.22 H new ATOM 0 HH12 ARG A 19 14.985 1.387 10.227 1.00 32.22 H new ATOM 0 HH21 ARG A 19 11.910 -0.194 10.419 1.00 62.21 H new ATOM 0 HH22 ARG A 19 13.634 -0.268 10.799 1.00 62.21 H new ATOM 346 N ASN A 20 7.408 3.346 7.102 1.00 13.31 N ATOM 347 CA ASN A 20 6.147 3.128 7.834 1.00 65.04 C ATOM 348 C ASN A 20 4.986 2.835 6.855 1.00 53.33 C ATOM 349 O ASN A 20 4.214 1.898 7.070 1.00 71.31 O ATOM 350 CB ASN A 20 5.818 4.359 8.716 1.00 34.34 C ATOM 351 CG ASN A 20 6.904 4.642 9.754 1.00 52.30 C ATOM 352 OD1 ASN A 20 7.862 5.364 9.496 1.00 60.41 O ATOM 353 ND2 ASN A 20 6.777 4.058 10.930 1.00 22.01 N ATOM 0 H ASN A 20 7.667 4.330 7.024 1.00 13.31 H new ATOM 0 HA ASN A 20 6.271 2.259 8.481 1.00 65.04 H new ATOM 0 HB2 ASN A 20 5.691 5.235 8.079 1.00 34.34 H new ATOM 0 HB3 ASN A 20 4.868 4.194 9.224 1.00 34.34 H new ATOM 0 HD21 ASN A 20 7.485 4.202 11.650 1.00 22.01 H new ATOM 0 HD22 ASN A 20 5.971 3.462 11.119 1.00 22.01 H new ATOM 360 N ASP A 21 4.898 3.637 5.765 1.00 53.44 N ATOM 361 CA ASP A 21 3.803 3.531 4.768 1.00 62.24 C ATOM 362 C ASP A 21 3.763 2.143 4.096 1.00 44.01 C ATOM 363 O ASP A 21 2.763 1.422 4.194 1.00 61.35 O ATOM 364 CB ASP A 21 3.931 4.624 3.666 1.00 1.44 C ATOM 365 CG ASP A 21 3.815 6.068 4.182 1.00 2.52 C ATOM 366 OD1 ASP A 21 3.033 6.331 5.120 1.00 21.34 O ATOM 367 OD2 ASP A 21 4.507 6.955 3.640 1.00 44.22 O ATOM 0 H ASP A 21 5.577 4.369 5.553 1.00 53.44 H new ATOM 0 HA ASP A 21 2.875 3.679 5.320 1.00 62.24 H new ATOM 0 HB2 ASP A 21 4.892 4.507 3.166 1.00 1.44 H new ATOM 0 HB3 ASP A 21 3.159 4.457 2.915 1.00 1.44 H new ATOM 372 N ASP A 22 4.881 1.773 3.443 1.00 12.21 N ATOM 373 CA ASP A 22 4.974 0.555 2.609 1.00 52.12 C ATOM 374 C ASP A 22 4.858 -0.740 3.466 1.00 41.55 C ATOM 375 O ASP A 22 4.365 -1.771 2.993 1.00 54.05 O ATOM 376 CB ASP A 22 6.283 0.589 1.771 1.00 45.14 C ATOM 377 CG ASP A 22 7.549 0.190 2.545 1.00 44.31 C ATOM 378 OD1 ASP A 22 7.892 0.871 3.525 1.00 75.33 O ATOM 379 OD2 ASP A 22 8.207 -0.814 2.185 1.00 42.25 O ATOM 0 H ASP A 22 5.748 2.310 3.478 1.00 12.21 H new ATOM 0 HA ASP A 22 4.130 0.539 1.920 1.00 52.12 H new ATOM 0 HB2 ASP A 22 6.170 -0.079 0.917 1.00 45.14 H new ATOM 0 HB3 ASP A 22 6.418 1.595 1.373 1.00 45.14 H new ATOM 384 N ARG A 23 5.329 -0.653 4.728 1.00 55.40 N ATOM 385 CA ARG A 23 5.229 -1.746 5.729 1.00 62.30 C ATOM 386 C ARG A 23 3.751 -2.115 6.020 1.00 62.43 C ATOM 387 O ARG A 23 3.357 -3.290 5.997 1.00 21.51 O ATOM 388 CB ARG A 23 5.921 -1.292 7.063 1.00 33.41 C ATOM 389 CG ARG A 23 6.541 -2.429 7.923 1.00 22.43 C ATOM 390 CD ARG A 23 8.019 -2.735 7.558 1.00 10.11 C ATOM 391 NE ARG A 23 8.200 -3.221 6.167 1.00 72.32 N ATOM 392 CZ ARG A 23 8.592 -2.493 5.128 1.00 21.23 C ATOM 393 NH1 ARG A 23 8.868 -1.229 5.251 1.00 33.51 N ATOM 394 NH2 ARG A 23 8.687 -3.043 3.961 1.00 1.23 N ATOM 0 H ARG A 23 5.793 0.181 5.087 1.00 55.40 H new ATOM 0 HA ARG A 23 5.727 -2.626 5.322 1.00 62.30 H new ATOM 0 HB2 ARG A 23 6.707 -0.577 6.818 1.00 33.41 H new ATOM 0 HB3 ARG A 23 5.186 -0.762 7.670 1.00 33.41 H new ATOM 0 HG2 ARG A 23 6.483 -2.152 8.976 1.00 22.43 H new ATOM 0 HG3 ARG A 23 5.948 -3.335 7.798 1.00 22.43 H new ATOM 0 HD2 ARG A 23 8.613 -1.832 7.699 1.00 10.11 H new ATOM 0 HD3 ARG A 23 8.408 -3.483 8.249 1.00 10.11 H new ATOM 0 HE ARG A 23 8.005 -4.207 5.993 1.00 72.32 H new ATOM 0 HH11 ARG A 23 8.785 -0.775 6.161 1.00 33.51 H new ATOM 0 HH12 ARG A 23 9.167 -0.691 4.438 1.00 33.51 H new ATOM 0 HH21 ARG A 23 8.461 -4.031 3.843 1.00 1.23 H new ATOM 0 HH22 ARG A 23 8.988 -2.489 3.159 1.00 1.23 H new ATOM 408 N VAL A 24 2.954 -1.063 6.296 1.00 71.43 N ATOM 409 CA VAL A 24 1.514 -1.174 6.611 1.00 64.12 C ATOM 410 C VAL A 24 0.706 -1.587 5.359 1.00 74.41 C ATOM 411 O VAL A 24 -0.288 -2.309 5.476 1.00 33.31 O ATOM 412 CB VAL A 24 0.983 0.178 7.233 1.00 12.11 C ATOM 413 CG1 VAL A 24 -0.540 0.149 7.521 1.00 34.03 C ATOM 414 CG2 VAL A 24 1.771 0.518 8.525 1.00 1.42 C ATOM 0 H VAL A 24 3.295 -0.102 6.307 1.00 71.43 H new ATOM 0 HA VAL A 24 1.377 -1.959 7.355 1.00 64.12 H new ATOM 0 HB VAL A 24 1.148 0.958 6.489 1.00 12.11 H new ATOM 0 HG11 VAL A 24 -0.848 1.104 7.947 1.00 34.03 H new ATOM 0 HG12 VAL A 24 -1.083 -0.026 6.592 1.00 34.03 H new ATOM 0 HG13 VAL A 24 -0.762 -0.652 8.227 1.00 34.03 H new ATOM 0 HG21 VAL A 24 1.396 1.452 8.945 1.00 1.42 H new ATOM 0 HG22 VAL A 24 1.642 -0.284 9.252 1.00 1.42 H new ATOM 0 HG23 VAL A 24 2.829 0.626 8.288 1.00 1.42 H new ATOM 424 N ILE A 25 1.165 -1.154 4.159 1.00 54.45 N ATOM 425 CA ILE A 25 0.577 -1.604 2.869 1.00 52.21 C ATOM 426 C ILE A 25 0.614 -3.143 2.760 1.00 32.41 C ATOM 427 O ILE A 25 -0.430 -3.764 2.625 1.00 50.52 O ATOM 428 CB ILE A 25 1.279 -0.935 1.614 1.00 31.23 C ATOM 429 CG1 ILE A 25 0.961 0.595 1.578 1.00 54.45 C ATOM 430 CG2 ILE A 25 0.865 -1.616 0.275 1.00 51.03 C ATOM 431 CD1 ILE A 25 1.608 1.367 0.442 1.00 54.04 C ATOM 0 H ILE A 25 1.938 -0.496 4.056 1.00 54.45 H new ATOM 0 HA ILE A 25 -0.462 -1.275 2.863 1.00 52.21 H new ATOM 0 HB ILE A 25 2.354 -1.077 1.721 1.00 31.23 H new ATOM 0 HG12 ILE A 25 -0.119 0.723 1.513 1.00 54.45 H new ATOM 0 HG13 ILE A 25 1.278 1.037 2.522 1.00 54.45 H new ATOM 0 HG21 ILE A 25 1.371 -1.123 -0.555 1.00 51.03 H new ATOM 0 HG22 ILE A 25 1.148 -2.668 0.299 1.00 51.03 H new ATOM 0 HG23 ILE A 25 -0.214 -1.533 0.143 1.00 51.03 H new ATOM 0 HD11 ILE A 25 1.324 2.417 0.508 1.00 54.04 H new ATOM 0 HD12 ILE A 25 2.692 1.279 0.513 1.00 54.04 H new ATOM 0 HD13 ILE A 25 1.273 0.960 -0.512 1.00 54.04 H new ATOM 443 N LEU A 26 1.814 -3.736 2.888 1.00 12.44 N ATOM 444 CA LEU A 26 2.009 -5.206 2.816 1.00 64.20 C ATOM 445 C LEU A 26 1.173 -5.969 3.881 1.00 74.14 C ATOM 446 O LEU A 26 0.502 -6.961 3.570 1.00 12.20 O ATOM 447 CB LEU A 26 3.513 -5.551 2.982 1.00 4.23 C ATOM 448 CG LEU A 26 4.464 -5.013 1.870 1.00 74.53 C ATOM 449 CD1 LEU A 26 5.937 -5.376 2.169 1.00 1.22 C ATOM 450 CD2 LEU A 26 4.033 -5.515 0.469 1.00 73.41 C ATOM 0 H LEU A 26 2.678 -3.217 3.044 1.00 12.44 H new ATOM 0 HA LEU A 26 1.659 -5.529 1.835 1.00 64.20 H new ATOM 0 HB2 LEU A 26 3.851 -5.161 3.942 1.00 4.23 H new ATOM 0 HB3 LEU A 26 3.614 -6.635 3.026 1.00 4.23 H new ATOM 0 HG LEU A 26 4.386 -3.926 1.867 1.00 74.53 H new ATOM 0 HD11 LEU A 26 6.576 -4.987 1.376 1.00 1.22 H new ATOM 0 HD12 LEU A 26 6.234 -4.937 3.122 1.00 1.22 H new ATOM 0 HD13 LEU A 26 6.041 -6.460 2.221 1.00 1.22 H new ATOM 0 HD21 LEU A 26 4.716 -5.122 -0.284 1.00 73.41 H new ATOM 0 HD22 LEU A 26 4.058 -6.605 0.449 1.00 73.41 H new ATOM 0 HD23 LEU A 26 3.021 -5.172 0.255 1.00 73.41 H new ATOM 462 N LEU A 27 1.199 -5.464 5.126 1.00 43.54 N ATOM 463 CA LEU A 27 0.551 -6.129 6.284 1.00 54.00 C ATOM 464 C LEU A 27 -0.992 -6.192 6.138 1.00 71.23 C ATOM 465 O LEU A 27 -1.610 -7.258 6.309 1.00 11.22 O ATOM 466 CB LEU A 27 0.944 -5.398 7.599 1.00 45.31 C ATOM 467 CG LEU A 27 0.515 -6.103 8.930 1.00 12.52 C ATOM 468 CD1 LEU A 27 1.158 -7.504 9.058 1.00 3.13 C ATOM 469 CD2 LEU A 27 0.842 -5.223 10.160 1.00 32.32 C ATOM 0 H LEU A 27 1.665 -4.589 5.364 1.00 43.54 H new ATOM 0 HA LEU A 27 0.909 -7.158 6.318 1.00 54.00 H new ATOM 0 HB2 LEU A 27 2.026 -5.270 7.611 1.00 45.31 H new ATOM 0 HB3 LEU A 27 0.506 -4.400 7.582 1.00 45.31 H new ATOM 0 HG LEU A 27 -0.566 -6.239 8.897 1.00 12.52 H new ATOM 0 HD11 LEU A 27 0.840 -7.966 9.993 1.00 3.13 H new ATOM 0 HD12 LEU A 27 0.844 -8.126 8.220 1.00 3.13 H new ATOM 0 HD13 LEU A 27 2.244 -7.408 9.052 1.00 3.13 H new ATOM 0 HD21 LEU A 27 0.533 -5.739 11.069 1.00 32.32 H new ATOM 0 HD22 LEU A 27 1.915 -5.034 10.197 1.00 32.32 H new ATOM 0 HD23 LEU A 27 0.309 -4.275 10.081 1.00 32.32 H new ATOM 481 N GLU A 28 -1.604 -5.041 5.828 1.00 50.20 N ATOM 482 CA GLU A 28 -3.069 -4.923 5.677 1.00 11.53 C ATOM 483 C GLU A 28 -3.569 -5.463 4.309 1.00 62.54 C ATOM 484 O GLU A 28 -4.738 -5.845 4.190 1.00 51.24 O ATOM 485 CB GLU A 28 -3.512 -3.453 5.893 1.00 74.23 C ATOM 486 CG GLU A 28 -2.955 -2.780 7.175 1.00 4.24 C ATOM 487 CD GLU A 28 -3.308 -3.491 8.502 1.00 64.34 C ATOM 488 OE1 GLU A 28 -2.598 -4.447 8.890 1.00 41.30 O ATOM 489 OE2 GLU A 28 -4.279 -3.085 9.171 1.00 74.52 O ATOM 0 H GLU A 28 -1.103 -4.166 5.674 1.00 50.20 H new ATOM 0 HA GLU A 28 -3.529 -5.547 6.443 1.00 11.53 H new ATOM 0 HB2 GLU A 28 -3.202 -2.866 5.029 1.00 74.23 H new ATOM 0 HB3 GLU A 28 -4.601 -3.419 5.927 1.00 74.23 H new ATOM 0 HG2 GLU A 28 -1.870 -2.720 7.092 1.00 4.24 H new ATOM 0 HG3 GLU A 28 -3.328 -1.757 7.220 1.00 4.24 H new ATOM 496 N CYS A 29 -2.677 -5.502 3.290 1.00 54.00 N ATOM 497 CA CYS A 29 -3.009 -6.054 1.938 1.00 13.24 C ATOM 498 C CYS A 29 -3.112 -7.588 1.964 1.00 40.43 C ATOM 499 O CYS A 29 -3.876 -8.181 1.210 1.00 33.31 O ATOM 500 CB CYS A 29 -1.974 -5.627 0.876 1.00 73.11 C ATOM 501 SG CYS A 29 -2.310 -6.247 -0.782 1.00 21.32 S ATOM 0 H CYS A 29 -1.720 -5.160 3.371 1.00 54.00 H new ATOM 0 HA CYS A 29 -3.980 -5.640 1.666 1.00 13.24 H new ATOM 0 HB2 CYS A 29 -1.934 -4.538 0.842 1.00 73.11 H new ATOM 0 HB3 CYS A 29 -0.988 -5.973 1.187 1.00 73.11 H new ATOM 0 HG CYS A 29 -1.199 -6.637 -1.333 1.00 21.32 H new ATOM 507 N GLN A 30 -2.326 -8.230 2.841 1.00 13.14 N ATOM 508 CA GLN A 30 -2.423 -9.695 3.072 1.00 52.52 C ATOM 509 C GLN A 30 -3.488 -10.025 4.150 1.00 23.13 C ATOM 510 O GLN A 30 -3.625 -11.178 4.567 1.00 14.13 O ATOM 511 CB GLN A 30 -1.029 -10.255 3.465 1.00 40.41 C ATOM 512 CG GLN A 30 0.091 -9.981 2.436 1.00 2.13 C ATOM 513 CD GLN A 30 -0.197 -10.531 1.038 1.00 2.20 C ATOM 514 OE1 GLN A 30 0.118 -11.677 0.723 1.00 54.12 O ATOM 515 NE2 GLN A 30 -0.794 -9.720 0.176 1.00 42.02 N ATOM 0 H GLN A 30 -1.614 -7.766 3.406 1.00 13.14 H new ATOM 0 HA GLN A 30 -2.745 -10.175 2.148 1.00 52.52 H new ATOM 0 HB2 GLN A 30 -0.737 -9.825 4.423 1.00 40.41 H new ATOM 0 HB3 GLN A 30 -1.113 -11.332 3.612 1.00 40.41 H new ATOM 0 HG2 GLN A 30 0.250 -8.905 2.366 1.00 2.13 H new ATOM 0 HG3 GLN A 30 1.020 -10.417 2.802 1.00 2.13 H new ATOM 0 HE21 GLN A 30 -1.047 -8.773 0.458 1.00 42.02 H new ATOM 0 HE22 GLN A 30 -1.001 -10.043 -0.769 1.00 42.02 H new ATOM 524 N LYS A 31 -4.248 -8.998 4.584 1.00 73.51 N ATOM 525 CA LYS A 31 -5.285 -9.125 5.629 1.00 34.31 C ATOM 526 C LYS A 31 -6.710 -8.973 5.029 1.00 53.54 C ATOM 527 O LYS A 31 -7.573 -9.830 5.228 1.00 42.45 O ATOM 528 CB LYS A 31 -5.016 -8.059 6.725 1.00 21.51 C ATOM 529 CG LYS A 31 -5.884 -8.178 7.993 1.00 20.32 C ATOM 530 CD LYS A 31 -5.514 -7.139 9.094 1.00 4.23 C ATOM 531 CE LYS A 31 -4.190 -7.442 9.844 1.00 43.24 C ATOM 532 NZ LYS A 31 -2.967 -7.328 8.994 1.00 41.03 N ATOM 0 H LYS A 31 -4.159 -8.051 4.216 1.00 73.51 H new ATOM 0 HA LYS A 31 -5.237 -10.120 6.072 1.00 34.31 H new ATOM 0 HB2 LYS A 31 -3.967 -8.119 7.017 1.00 21.51 H new ATOM 0 HB3 LYS A 31 -5.170 -7.071 6.292 1.00 21.51 H new ATOM 0 HG2 LYS A 31 -6.932 -8.051 7.721 1.00 20.32 H new ATOM 0 HG3 LYS A 31 -5.781 -9.183 8.402 1.00 20.32 H new ATOM 0 HD2 LYS A 31 -5.440 -6.153 8.635 1.00 4.23 H new ATOM 0 HD3 LYS A 31 -6.326 -7.093 9.820 1.00 4.23 H new ATOM 0 HE2 LYS A 31 -4.098 -6.758 10.687 1.00 43.24 H new ATOM 0 HE3 LYS A 31 -4.241 -8.450 10.255 1.00 43.24 H new ATOM 0 HZ1 LYS A 31 -2.136 -7.172 9.600 1.00 41.03 H new ATOM 0 HZ2 LYS A 31 -2.839 -8.205 8.450 1.00 41.03 H new ATOM 0 HZ3 LYS A 31 -3.073 -6.527 8.339 1.00 41.03 H new ATOM 546 N ARG A 32 -6.945 -7.867 4.292 1.00 73.43 N ATOM 547 CA ARG A 32 -8.245 -7.592 3.603 1.00 24.31 C ATOM 548 C ARG A 32 -8.186 -7.920 2.080 1.00 23.01 C ATOM 549 O ARG A 32 -9.129 -7.605 1.345 1.00 2.23 O ATOM 550 CB ARG A 32 -8.686 -6.105 3.800 1.00 52.55 C ATOM 551 CG ARG A 32 -9.183 -5.711 5.215 1.00 1.35 C ATOM 552 CD ARG A 32 -8.062 -5.480 6.237 1.00 0.12 C ATOM 553 NE ARG A 32 -8.603 -5.106 7.558 1.00 63.24 N ATOM 554 CZ ARG A 32 -7.971 -4.414 8.479 1.00 41.33 C ATOM 555 NH1 ARG A 32 -6.776 -3.965 8.274 1.00 50.21 N ATOM 556 NH2 ARG A 32 -8.552 -4.161 9.604 1.00 4.33 N ATOM 0 H ARG A 32 -6.248 -7.136 4.152 1.00 73.43 H new ATOM 0 HA ARG A 32 -8.982 -8.250 4.064 1.00 24.31 H new ATOM 0 HB2 ARG A 32 -7.843 -5.463 3.544 1.00 52.55 H new ATOM 0 HB3 ARG A 32 -9.481 -5.888 3.087 1.00 52.55 H new ATOM 0 HG2 ARG A 32 -9.781 -4.803 5.137 1.00 1.35 H new ATOM 0 HG3 ARG A 32 -9.842 -6.495 5.587 1.00 1.35 H new ATOM 0 HD2 ARG A 32 -7.462 -6.385 6.331 1.00 0.12 H new ATOM 0 HD3 ARG A 32 -7.398 -4.693 5.879 1.00 0.12 H new ATOM 0 HE ARG A 32 -9.552 -5.412 7.775 1.00 63.24 H new ATOM 0 HH11 ARG A 32 -6.309 -4.146 7.386 1.00 50.21 H new ATOM 0 HH12 ARG A 32 -6.301 -3.430 9.001 1.00 50.21 H new ATOM 0 HH21 ARG A 32 -9.499 -4.498 9.776 1.00 4.33 H new ATOM 0 HH22 ARG A 32 -8.064 -3.624 10.321 1.00 4.33 H new ATOM 570 N GLY A 33 -7.095 -8.565 1.616 1.00 52.53 N ATOM 571 CA GLY A 33 -6.919 -8.900 0.184 1.00 74.34 C ATOM 572 C GLY A 33 -6.248 -7.779 -0.639 1.00 24.34 C ATOM 573 O GLY A 33 -6.240 -6.623 -0.212 1.00 2.35 O ATOM 0 H GLY A 33 -6.322 -8.865 2.211 1.00 52.53 H new ATOM 0 HA2 GLY A 33 -6.319 -9.806 0.103 1.00 74.34 H new ATOM 0 HA3 GLY A 33 -7.894 -9.123 -0.250 1.00 74.34 H new ATOM 577 N PRO A 34 -5.664 -8.081 -1.841 1.00 61.21 N ATOM 578 CA PRO A 34 -4.951 -7.074 -2.680 1.00 10.03 C ATOM 579 C PRO A 34 -5.891 -6.259 -3.611 1.00 53.42 C ATOM 580 O PRO A 34 -5.540 -5.951 -4.758 1.00 11.13 O ATOM 581 CB PRO A 34 -3.977 -7.978 -3.474 1.00 31.55 C ATOM 582 CG PRO A 34 -4.749 -9.247 -3.701 1.00 12.24 C ATOM 583 CD PRO A 34 -5.628 -9.433 -2.471 1.00 32.14 C ATOM 0 HA PRO A 34 -4.468 -6.292 -2.094 1.00 10.03 H new ATOM 0 HB2 PRO A 34 -3.685 -7.516 -4.417 1.00 31.55 H new ATOM 0 HB3 PRO A 34 -3.061 -8.165 -2.913 1.00 31.55 H new ATOM 0 HG2 PRO A 34 -5.354 -9.179 -4.605 1.00 12.24 H new ATOM 0 HG3 PRO A 34 -4.076 -10.095 -3.831 1.00 12.24 H new ATOM 0 HD2 PRO A 34 -6.627 -9.773 -2.743 1.00 32.14 H new ATOM 0 HD3 PRO A 34 -5.212 -10.178 -1.793 1.00 32.14 H new ATOM 591 N SER A 35 -7.068 -5.873 -3.087 1.00 5.34 N ATOM 592 CA SER A 35 -8.131 -5.180 -3.868 1.00 51.22 C ATOM 593 C SER A 35 -8.255 -3.681 -3.495 1.00 31.41 C ATOM 594 O SER A 35 -7.658 -3.218 -2.519 1.00 1.33 O ATOM 595 CB SER A 35 -9.486 -5.896 -3.661 1.00 31.40 C ATOM 596 OG SER A 35 -9.423 -7.265 -4.044 1.00 1.22 O ATOM 0 H SER A 35 -7.318 -6.029 -2.110 1.00 5.34 H new ATOM 0 HA SER A 35 -7.847 -5.226 -4.919 1.00 51.22 H new ATOM 0 HB2 SER A 35 -9.779 -5.825 -2.614 1.00 31.40 H new ATOM 0 HB3 SER A 35 -10.257 -5.391 -4.243 1.00 31.40 H new ATOM 0 HG SER A 35 -10.296 -7.686 -3.898 1.00 1.22 H new ATOM 602 N SER A 36 -9.074 -2.938 -4.279 1.00 4.23 N ATOM 603 CA SER A 36 -9.318 -1.481 -4.077 1.00 51.42 C ATOM 604 C SER A 36 -9.962 -1.166 -2.706 1.00 74.12 C ATOM 605 O SER A 36 -9.830 -0.047 -2.196 1.00 15.20 O ATOM 606 CB SER A 36 -10.206 -0.931 -5.212 1.00 11.01 C ATOM 607 OG SER A 36 -11.480 -1.565 -5.215 1.00 61.24 O ATOM 0 H SER A 36 -9.586 -3.328 -5.070 1.00 4.23 H new ATOM 0 HA SER A 36 -8.345 -0.991 -4.094 1.00 51.42 H new ATOM 0 HB2 SER A 36 -10.332 0.145 -5.092 1.00 11.01 H new ATOM 0 HB3 SER A 36 -9.715 -1.089 -6.172 1.00 11.01 H new ATOM 0 HG SER A 36 -12.026 -1.199 -5.942 1.00 61.24 H new ATOM 613 N LYS A 37 -10.658 -2.171 -2.136 1.00 0.45 N ATOM 614 CA LYS A 37 -11.181 -2.149 -0.744 1.00 70.32 C ATOM 615 C LYS A 37 -10.085 -1.733 0.274 1.00 34.15 C ATOM 616 O LYS A 37 -10.297 -0.874 1.144 1.00 73.00 O ATOM 617 CB LYS A 37 -11.702 -3.573 -0.387 1.00 74.44 C ATOM 618 CG LYS A 37 -12.281 -3.736 1.043 1.00 61.42 C ATOM 619 CD LYS A 37 -12.623 -5.211 1.390 1.00 44.02 C ATOM 620 CE LYS A 37 -13.700 -5.820 0.468 1.00 73.03 C ATOM 621 NZ LYS A 37 -14.996 -5.090 0.547 1.00 41.11 N ATOM 0 H LYS A 37 -10.878 -3.035 -2.632 1.00 0.45 H new ATOM 0 HA LYS A 37 -11.984 -1.415 -0.687 1.00 70.32 H new ATOM 0 HB2 LYS A 37 -12.474 -3.849 -1.106 1.00 74.44 H new ATOM 0 HB3 LYS A 37 -10.883 -4.282 -0.511 1.00 74.44 H new ATOM 0 HG2 LYS A 37 -11.561 -3.355 1.767 1.00 61.42 H new ATOM 0 HG3 LYS A 37 -13.180 -3.128 1.137 1.00 61.42 H new ATOM 0 HD2 LYS A 37 -11.716 -5.812 1.325 1.00 44.02 H new ATOM 0 HD3 LYS A 37 -12.967 -5.264 2.423 1.00 44.02 H new ATOM 0 HE2 LYS A 37 -13.342 -5.808 -0.561 1.00 73.03 H new ATOM 0 HE3 LYS A 37 -13.857 -6.864 0.739 1.00 73.03 H new ATOM 0 HZ1 LYS A 37 -15.700 -5.567 -0.051 1.00 41.11 H new ATOM 0 HZ2 LYS A 37 -15.329 -5.079 1.532 1.00 41.11 H new ATOM 0 HZ3 LYS A 37 -14.865 -4.113 0.215 1.00 41.11 H new ATOM 635 N THR A 38 -8.901 -2.333 0.101 1.00 74.35 N ATOM 636 CA THR A 38 -7.767 -2.188 1.026 1.00 14.33 C ATOM 637 C THR A 38 -6.902 -0.976 0.647 1.00 42.44 C ATOM 638 O THR A 38 -6.362 -0.302 1.513 1.00 42.32 O ATOM 639 CB THR A 38 -6.893 -3.482 1.021 1.00 25.22 C ATOM 640 OG1 THR A 38 -7.741 -4.626 1.175 1.00 34.24 O ATOM 641 CG2 THR A 38 -5.838 -3.480 2.142 1.00 65.22 C ATOM 0 H THR A 38 -8.700 -2.940 -0.694 1.00 74.35 H new ATOM 0 HA THR A 38 -8.168 -2.030 2.027 1.00 14.33 H new ATOM 0 HB THR A 38 -6.364 -3.518 0.069 1.00 25.22 H new ATOM 0 HG1 THR A 38 -7.340 -5.395 0.718 1.00 34.24 H new ATOM 0 HG21 THR A 38 -5.256 -4.401 2.096 1.00 65.22 H new ATOM 0 HG22 THR A 38 -5.174 -2.625 2.015 1.00 65.22 H new ATOM 0 HG23 THR A 38 -6.335 -3.413 3.110 1.00 65.22 H new ATOM 649 N PHE A 39 -6.797 -0.697 -0.662 1.00 14.11 N ATOM 650 CA PHE A 39 -5.997 0.435 -1.184 1.00 75.25 C ATOM 651 C PHE A 39 -6.605 1.810 -0.801 1.00 60.32 C ATOM 652 O PHE A 39 -5.868 2.765 -0.545 1.00 71.02 O ATOM 653 CB PHE A 39 -5.836 0.312 -2.721 1.00 64.20 C ATOM 654 CG PHE A 39 -5.051 -0.920 -3.186 1.00 63.43 C ATOM 655 CD1 PHE A 39 -3.930 -1.365 -2.486 1.00 53.23 C ATOM 656 CD2 PHE A 39 -5.430 -1.625 -4.331 1.00 40.23 C ATOM 657 CE1 PHE A 39 -3.222 -2.471 -2.907 1.00 71.42 C ATOM 658 CE2 PHE A 39 -4.718 -2.734 -4.752 1.00 62.24 C ATOM 659 CZ PHE A 39 -3.616 -3.156 -4.040 1.00 63.35 C ATOM 0 H PHE A 39 -7.259 -1.243 -1.389 1.00 14.11 H new ATOM 0 HA PHE A 39 -5.013 0.384 -0.718 1.00 75.25 H new ATOM 0 HB2 PHE A 39 -6.826 0.288 -3.176 1.00 64.20 H new ATOM 0 HB3 PHE A 39 -5.336 1.206 -3.093 1.00 64.20 H new ATOM 0 HD1 PHE A 39 -3.611 -0.835 -1.600 1.00 53.23 H new ATOM 0 HD2 PHE A 39 -6.291 -1.300 -4.896 1.00 40.23 H new ATOM 0 HE1 PHE A 39 -2.358 -2.802 -2.350 1.00 71.42 H new ATOM 0 HE2 PHE A 39 -5.026 -3.269 -5.638 1.00 62.24 H new ATOM 0 HZ PHE A 39 -3.061 -4.022 -4.368 1.00 63.35 H new ATOM 669 N ALA A 40 -7.950 1.899 -0.764 1.00 42.24 N ATOM 670 CA ALA A 40 -8.675 3.114 -0.297 1.00 2.15 C ATOM 671 C ALA A 40 -8.562 3.285 1.243 1.00 14.24 C ATOM 672 O ALA A 40 -8.464 4.407 1.763 1.00 3.12 O ATOM 673 CB ALA A 40 -10.145 3.043 -0.734 1.00 24.21 C ATOM 0 H ALA A 40 -8.567 1.140 -1.053 1.00 42.24 H new ATOM 0 HA ALA A 40 -8.212 3.988 -0.754 1.00 2.15 H new ATOM 0 HB1 ALA A 40 -10.670 3.934 -0.390 1.00 24.21 H new ATOM 0 HB2 ALA A 40 -10.199 2.987 -1.821 1.00 24.21 H new ATOM 0 HB3 ALA A 40 -10.611 2.157 -0.302 1.00 24.21 H new ATOM 679 N TYR A 41 -8.581 2.145 1.952 1.00 22.23 N ATOM 680 CA TYR A 41 -8.324 2.065 3.413 1.00 41.13 C ATOM 681 C TYR A 41 -6.907 2.599 3.772 1.00 73.01 C ATOM 682 O TYR A 41 -6.750 3.448 4.661 1.00 34.14 O ATOM 683 CB TYR A 41 -8.521 0.584 3.861 1.00 4.42 C ATOM 684 CG TYR A 41 -7.905 0.188 5.218 1.00 62.04 C ATOM 685 CD1 TYR A 41 -8.370 0.730 6.420 1.00 65.33 C ATOM 686 CD2 TYR A 41 -6.864 -0.743 5.287 1.00 64.11 C ATOM 687 CE1 TYR A 41 -7.817 0.354 7.632 1.00 24.14 C ATOM 688 CE2 TYR A 41 -6.315 -1.113 6.492 1.00 40.31 C ATOM 689 CZ TYR A 41 -6.788 -0.565 7.659 1.00 62.33 C ATOM 690 OH TYR A 41 -6.240 -0.951 8.864 1.00 45.32 O ATOM 0 H TYR A 41 -8.777 1.238 1.529 1.00 22.23 H new ATOM 0 HA TYR A 41 -9.028 2.701 3.949 1.00 41.13 H new ATOM 0 HB2 TYR A 41 -9.591 0.378 3.899 1.00 4.42 H new ATOM 0 HB3 TYR A 41 -8.099 -0.064 3.093 1.00 4.42 H new ATOM 0 HD1 TYR A 41 -9.172 1.453 6.403 1.00 65.33 H new ATOM 0 HD2 TYR A 41 -6.484 -1.180 4.376 1.00 64.11 H new ATOM 0 HE1 TYR A 41 -8.189 0.778 8.553 1.00 24.14 H new ATOM 0 HE2 TYR A 41 -5.512 -1.835 6.521 1.00 40.31 H new ATOM 0 HH TYR A 41 -5.549 -1.628 8.707 1.00 45.32 H new ATOM 700 N LEU A 42 -5.897 2.108 3.042 1.00 54.44 N ATOM 701 CA LEU A 42 -4.481 2.505 3.204 1.00 30.44 C ATOM 702 C LEU A 42 -4.224 3.950 2.713 1.00 13.12 C ATOM 703 O LEU A 42 -3.307 4.608 3.189 1.00 2.32 O ATOM 704 CB LEU A 42 -3.571 1.506 2.448 1.00 60.33 C ATOM 705 CG LEU A 42 -3.532 0.060 3.037 1.00 24.52 C ATOM 706 CD1 LEU A 42 -2.939 -0.950 2.028 1.00 0.14 C ATOM 707 CD2 LEU A 42 -2.766 0.036 4.380 1.00 72.21 C ATOM 0 H LEU A 42 -6.037 1.412 2.309 1.00 54.44 H new ATOM 0 HA LEU A 42 -4.245 2.482 4.268 1.00 30.44 H new ATOM 0 HB2 LEU A 42 -3.904 1.449 1.412 1.00 60.33 H new ATOM 0 HB3 LEU A 42 -2.556 1.903 2.435 1.00 60.33 H new ATOM 0 HG LEU A 42 -4.559 -0.249 3.231 1.00 24.52 H new ATOM 0 HD11 LEU A 42 -2.928 -1.945 2.473 1.00 0.14 H new ATOM 0 HD12 LEU A 42 -3.549 -0.963 1.125 1.00 0.14 H new ATOM 0 HD13 LEU A 42 -1.921 -0.655 1.774 1.00 0.14 H new ATOM 0 HD21 LEU A 42 -2.751 -0.981 4.772 1.00 72.21 H new ATOM 0 HD22 LEU A 42 -1.743 0.379 4.222 1.00 72.21 H new ATOM 0 HD23 LEU A 42 -3.263 0.693 5.094 1.00 72.21 H new ATOM 719 N ALA A 43 -5.053 4.429 1.769 1.00 73.31 N ATOM 720 CA ALA A 43 -5.000 5.825 1.288 1.00 51.31 C ATOM 721 C ALA A 43 -5.275 6.827 2.436 1.00 12.21 C ATOM 722 O ALA A 43 -4.441 7.679 2.736 1.00 74.31 O ATOM 723 CB ALA A 43 -5.994 6.030 0.139 1.00 21.31 C ATOM 0 H ALA A 43 -5.775 3.866 1.319 1.00 73.31 H new ATOM 0 HA ALA A 43 -3.993 6.017 0.917 1.00 51.31 H new ATOM 0 HB1 ALA A 43 -5.944 7.063 -0.205 1.00 21.31 H new ATOM 0 HB2 ALA A 43 -5.742 5.361 -0.684 1.00 21.31 H new ATOM 0 HB3 ALA A 43 -7.003 5.812 0.488 1.00 21.31 H new ATOM 729 N ALA A 44 -6.431 6.675 3.102 1.00 13.12 N ATOM 730 CA ALA A 44 -6.818 7.531 4.252 1.00 21.32 C ATOM 731 C ALA A 44 -5.896 7.318 5.484 1.00 53.21 C ATOM 732 O ALA A 44 -5.696 8.238 6.283 1.00 62.53 O ATOM 733 CB ALA A 44 -8.284 7.280 4.626 1.00 1.35 C ATOM 0 H ALA A 44 -7.123 5.964 2.867 1.00 13.12 H new ATOM 0 HA ALA A 44 -6.698 8.569 3.941 1.00 21.32 H new ATOM 0 HB1 ALA A 44 -8.558 7.913 5.470 1.00 1.35 H new ATOM 0 HB2 ALA A 44 -8.922 7.516 3.774 1.00 1.35 H new ATOM 0 HB3 ALA A 44 -8.416 6.233 4.899 1.00 1.35 H new ATOM 739 N LYS A 45 -5.332 6.101 5.616 1.00 61.31 N ATOM 740 CA LYS A 45 -4.398 5.755 6.717 1.00 60.52 C ATOM 741 C LYS A 45 -3.032 6.476 6.572 1.00 61.12 C ATOM 742 O LYS A 45 -2.491 7.013 7.548 1.00 2.44 O ATOM 743 CB LYS A 45 -4.195 4.206 6.787 1.00 74.02 C ATOM 744 CG LYS A 45 -3.079 3.732 7.758 1.00 63.41 C ATOM 745 CD LYS A 45 -3.302 4.192 9.224 1.00 32.13 C ATOM 746 CE LYS A 45 -2.011 4.149 10.061 1.00 50.52 C ATOM 747 NZ LYS A 45 -0.953 5.041 9.499 1.00 42.12 N ATOM 0 H LYS A 45 -5.507 5.332 4.969 1.00 61.31 H new ATOM 0 HA LYS A 45 -4.847 6.100 7.648 1.00 60.52 H new ATOM 0 HB2 LYS A 45 -5.136 3.745 7.087 1.00 74.02 H new ATOM 0 HB3 LYS A 45 -3.965 3.840 5.787 1.00 74.02 H new ATOM 0 HG2 LYS A 45 -3.022 2.644 7.731 1.00 63.41 H new ATOM 0 HG3 LYS A 45 -2.118 4.110 7.408 1.00 63.41 H new ATOM 0 HD2 LYS A 45 -3.698 5.207 9.226 1.00 32.13 H new ATOM 0 HD3 LYS A 45 -4.054 3.556 9.690 1.00 32.13 H new ATOM 0 HE2 LYS A 45 -2.232 4.449 11.085 1.00 50.52 H new ATOM 0 HE3 LYS A 45 -1.639 3.125 10.102 1.00 50.52 H new ATOM 0 HZ1 LYS A 45 -0.489 5.560 10.272 1.00 42.12 H new ATOM 0 HZ2 LYS A 45 -0.247 4.467 8.995 1.00 42.12 H new ATOM 0 HZ3 LYS A 45 -1.385 5.718 8.838 1.00 42.12 H new ATOM 761 N LEU A 46 -2.476 6.461 5.353 1.00 14.04 N ATOM 762 CA LEU A 46 -1.115 6.981 5.073 1.00 73.12 C ATOM 763 C LEU A 46 -1.147 8.418 4.478 1.00 63.13 C ATOM 764 O LEU A 46 -0.085 8.978 4.181 1.00 12.43 O ATOM 765 CB LEU A 46 -0.395 6.004 4.106 1.00 64.14 C ATOM 766 CG LEU A 46 -0.447 4.487 4.489 1.00 63.55 C ATOM 767 CD1 LEU A 46 0.151 3.617 3.369 1.00 21.15 C ATOM 768 CD2 LEU A 46 0.231 4.207 5.850 1.00 54.13 C ATOM 0 H LEU A 46 -2.950 6.090 4.529 1.00 14.04 H new ATOM 0 HA LEU A 46 -0.569 7.046 6.014 1.00 73.12 H new ATOM 0 HB2 LEU A 46 -0.830 6.122 3.114 1.00 64.14 H new ATOM 0 HB3 LEU A 46 0.651 6.303 4.033 1.00 64.14 H new ATOM 0 HG LEU A 46 -1.497 4.215 4.601 1.00 63.55 H new ATOM 0 HD11 LEU A 46 0.103 2.567 3.659 1.00 21.15 H new ATOM 0 HD12 LEU A 46 -0.417 3.766 2.450 1.00 21.15 H new ATOM 0 HD13 LEU A 46 1.190 3.901 3.203 1.00 21.15 H new ATOM 0 HD21 LEU A 46 0.171 3.142 6.074 1.00 54.13 H new ATOM 0 HD22 LEU A 46 1.277 4.510 5.804 1.00 54.13 H new ATOM 0 HD23 LEU A 46 -0.276 4.772 6.632 1.00 54.13 H new ATOM 780 N ASP A 47 -2.373 8.985 4.322 1.00 3.21 N ATOM 781 CA ASP A 47 -2.626 10.339 3.746 1.00 31.40 C ATOM 782 C ASP A 47 -2.317 10.386 2.208 1.00 10.12 C ATOM 783 O ASP A 47 -2.023 11.439 1.631 1.00 74.35 O ATOM 784 CB ASP A 47 -1.861 11.432 4.565 1.00 73.42 C ATOM 785 CG ASP A 47 -2.300 12.880 4.254 1.00 31.41 C ATOM 786 OD1 ASP A 47 -3.465 13.229 4.556 1.00 73.04 O ATOM 787 OD2 ASP A 47 -1.498 13.664 3.690 1.00 14.24 O ATOM 0 H ASP A 47 -3.231 8.507 4.597 1.00 3.21 H new ATOM 0 HA ASP A 47 -3.689 10.561 3.834 1.00 31.40 H new ATOM 0 HB2 ASP A 47 -2.006 11.241 5.628 1.00 73.42 H new ATOM 0 HB3 ASP A 47 -0.793 11.338 4.367 1.00 73.42 H new ATOM 792 N LYS A 48 -2.438 9.219 1.547 1.00 32.12 N ATOM 793 CA LYS A 48 -2.202 9.070 0.083 1.00 15.31 C ATOM 794 C LYS A 48 -3.545 9.007 -0.708 1.00 4.33 C ATOM 795 O LYS A 48 -4.627 9.189 -0.145 1.00 41.23 O ATOM 796 CB LYS A 48 -1.387 7.766 -0.197 1.00 45.44 C ATOM 797 CG LYS A 48 -0.211 7.486 0.763 1.00 21.43 C ATOM 798 CD LYS A 48 0.786 8.656 0.892 1.00 11.10 C ATOM 799 CE LYS A 48 2.028 8.290 1.728 1.00 1.22 C ATOM 800 NZ LYS A 48 2.913 9.460 1.984 1.00 4.21 N ATOM 0 H LYS A 48 -2.702 8.347 2.006 1.00 32.12 H new ATOM 0 HA LYS A 48 -1.641 9.943 -0.251 1.00 15.31 H new ATOM 0 HB2 LYS A 48 -2.071 6.918 -0.159 1.00 45.44 H new ATOM 0 HB3 LYS A 48 -0.997 7.816 -1.214 1.00 45.44 H new ATOM 0 HG2 LYS A 48 -0.609 7.251 1.750 1.00 21.43 H new ATOM 0 HG3 LYS A 48 0.325 6.602 0.417 1.00 21.43 H new ATOM 0 HD2 LYS A 48 1.102 8.970 -0.103 1.00 11.10 H new ATOM 0 HD3 LYS A 48 0.283 9.508 1.350 1.00 11.10 H new ATOM 0 HE2 LYS A 48 1.708 7.866 2.680 1.00 1.22 H new ATOM 0 HE3 LYS A 48 2.595 7.517 1.209 1.00 1.22 H new ATOM 0 HZ1 LYS A 48 3.732 9.159 2.550 1.00 4.21 H new ATOM 0 HZ2 LYS A 48 3.243 9.851 1.078 1.00 4.21 H new ATOM 0 HZ3 LYS A 48 2.383 10.189 2.503 1.00 4.21 H new ATOM 814 N ASN A 49 -3.447 8.765 -2.034 1.00 50.12 N ATOM 815 CA ASN A 49 -4.607 8.414 -2.901 1.00 1.11 C ATOM 816 C ASN A 49 -4.629 6.869 -3.133 1.00 71.22 C ATOM 817 O ASN A 49 -3.560 6.247 -3.136 1.00 12.33 O ATOM 818 CB ASN A 49 -4.517 9.158 -4.268 1.00 20.12 C ATOM 819 CG ASN A 49 -4.681 10.688 -4.203 1.00 2.14 C ATOM 820 OD1 ASN A 49 -4.199 11.336 -3.159 1.00 23.14 O flip ATOM 821 ND2 ASN A 49 -5.219 11.294 -5.122 1.00 22.21 N flip ATOM 0 H ASN A 49 -2.562 8.806 -2.540 1.00 50.12 H new ATOM 0 HA ASN A 49 -5.527 8.723 -2.405 1.00 1.11 H new ATOM 0 HB2 ASN A 49 -3.552 8.933 -4.721 1.00 20.12 H new ATOM 0 HB3 ASN A 49 -5.283 8.756 -4.932 1.00 20.12 H new ATOM 0 HD21 ASN A 49 -5.588 10.782 -5.924 1.00 22.21 H new ATOM 0 HD22 ASN A 49 -5.298 12.310 -5.085 1.00 22.21 H new ATOM 828 N PRO A 50 -5.831 6.227 -3.362 1.00 42.33 N ATOM 829 CA PRO A 50 -5.940 4.739 -3.508 1.00 72.43 C ATOM 830 C PRO A 50 -5.142 4.179 -4.717 1.00 25.13 C ATOM 831 O PRO A 50 -4.600 3.072 -4.650 1.00 62.43 O ATOM 832 CB PRO A 50 -7.469 4.509 -3.675 1.00 0.21 C ATOM 833 CG PRO A 50 -7.994 5.817 -4.188 1.00 74.05 C ATOM 834 CD PRO A 50 -7.169 6.879 -3.497 1.00 34.35 C ATOM 0 HA PRO A 50 -5.511 4.215 -2.654 1.00 72.43 H new ATOM 0 HB2 PRO A 50 -7.674 3.698 -4.374 1.00 0.21 H new ATOM 0 HB3 PRO A 50 -7.935 4.239 -2.727 1.00 0.21 H new ATOM 0 HG2 PRO A 50 -7.892 5.884 -5.271 1.00 74.05 H new ATOM 0 HG3 PRO A 50 -9.054 5.932 -3.959 1.00 74.05 H new ATOM 0 HD2 PRO A 50 -7.115 7.795 -4.086 1.00 34.35 H new ATOM 0 HD3 PRO A 50 -7.587 7.148 -2.527 1.00 34.35 H new ATOM 842 N ASN A 51 -5.069 4.975 -5.803 1.00 62.50 N ATOM 843 CA ASN A 51 -4.305 4.629 -7.026 1.00 0.23 C ATOM 844 C ASN A 51 -2.783 4.575 -6.749 1.00 32.11 C ATOM 845 O ASN A 51 -2.082 3.700 -7.258 1.00 12.32 O ATOM 846 CB ASN A 51 -4.604 5.660 -8.147 1.00 10.31 C ATOM 847 CG ASN A 51 -6.090 5.738 -8.529 1.00 70.33 C ATOM 848 OD1 ASN A 51 -6.831 4.765 -8.421 1.00 52.32 O ATOM 849 ND2 ASN A 51 -6.538 6.893 -8.989 1.00 62.42 N ATOM 0 H ASN A 51 -5.538 5.879 -5.860 1.00 62.50 H new ATOM 0 HA ASN A 51 -4.622 3.637 -7.349 1.00 0.23 H new ATOM 0 HB2 ASN A 51 -4.269 6.645 -7.822 1.00 10.31 H new ATOM 0 HB3 ASN A 51 -4.023 5.401 -9.032 1.00 10.31 H new ATOM 0 HD21 ASN A 51 -7.516 6.988 -9.262 1.00 62.42 H new ATOM 0 HD22 ASN A 51 -5.906 7.689 -9.071 1.00 62.42 H new ATOM 856 N GLN A 52 -2.299 5.518 -5.920 1.00 70.54 N ATOM 857 CA GLN A 52 -0.865 5.623 -5.546 1.00 54.34 C ATOM 858 C GLN A 52 -0.431 4.444 -4.640 1.00 63.41 C ATOM 859 O GLN A 52 0.685 3.933 -4.762 1.00 31.13 O ATOM 860 CB GLN A 52 -0.612 6.967 -4.819 1.00 55.40 C ATOM 861 CG GLN A 52 -1.076 8.213 -5.606 1.00 74.40 C ATOM 862 CD GLN A 52 -0.963 9.521 -4.814 1.00 13.52 C ATOM 863 OE1 GLN A 52 -1.015 9.528 -3.587 1.00 51.22 O ATOM 864 NE2 GLN A 52 -0.870 10.640 -5.501 1.00 1.53 N ATOM 0 H GLN A 52 -2.886 6.231 -5.487 1.00 70.54 H new ATOM 0 HA GLN A 52 -0.271 5.582 -6.459 1.00 54.34 H new ATOM 0 HB2 GLN A 52 -1.124 6.948 -3.857 1.00 55.40 H new ATOM 0 HB3 GLN A 52 0.454 7.059 -4.611 1.00 55.40 H new ATOM 0 HG2 GLN A 52 -0.483 8.298 -6.517 1.00 74.40 H new ATOM 0 HG3 GLN A 52 -2.113 8.073 -5.912 1.00 74.40 H new ATOM 0 HE21 GLN A 52 -0.828 10.611 -6.520 1.00 1.53 H new ATOM 0 HE22 GLN A 52 -0.840 11.536 -5.015 1.00 1.53 H new ATOM 873 N VAL A 53 -1.332 4.044 -3.720 1.00 60.53 N ATOM 874 CA VAL A 53 -1.140 2.857 -2.849 1.00 33.12 C ATOM 875 C VAL A 53 -1.121 1.552 -3.689 1.00 35.24 C ATOM 876 O VAL A 53 -0.303 0.655 -3.444 1.00 12.43 O ATOM 877 CB VAL A 53 -2.265 2.771 -1.752 1.00 32.04 C ATOM 878 CG1 VAL A 53 -2.126 1.496 -0.885 1.00 14.41 C ATOM 879 CG2 VAL A 53 -2.274 4.037 -0.862 1.00 11.45 C ATOM 0 H VAL A 53 -2.213 4.531 -3.557 1.00 60.53 H new ATOM 0 HA VAL A 53 -0.177 2.968 -2.350 1.00 33.12 H new ATOM 0 HB VAL A 53 -3.219 2.712 -2.275 1.00 32.04 H new ATOM 0 HG11 VAL A 53 -2.921 1.474 -0.140 1.00 14.41 H new ATOM 0 HG12 VAL A 53 -2.200 0.614 -1.521 1.00 14.41 H new ATOM 0 HG13 VAL A 53 -1.159 1.501 -0.383 1.00 14.41 H new ATOM 0 HG21 VAL A 53 -3.061 3.950 -0.113 1.00 11.45 H new ATOM 0 HG22 VAL A 53 -1.310 4.139 -0.364 1.00 11.45 H new ATOM 0 HG23 VAL A 53 -2.458 4.915 -1.481 1.00 11.45 H new ATOM 889 N SER A 54 -2.031 1.477 -4.682 1.00 53.23 N ATOM 890 CA SER A 54 -2.114 0.339 -5.638 1.00 42.15 C ATOM 891 C SER A 54 -0.800 0.180 -6.438 1.00 34.44 C ATOM 892 O SER A 54 -0.308 -0.937 -6.633 1.00 15.32 O ATOM 893 CB SER A 54 -3.301 0.539 -6.614 1.00 14.21 C ATOM 894 OG SER A 54 -3.460 -0.570 -7.497 1.00 52.34 O ATOM 0 H SER A 54 -2.731 2.200 -4.849 1.00 53.23 H new ATOM 0 HA SER A 54 -2.274 -0.570 -5.058 1.00 42.15 H new ATOM 0 HB2 SER A 54 -4.219 0.683 -6.044 1.00 14.21 H new ATOM 0 HB3 SER A 54 -3.142 1.446 -7.197 1.00 14.21 H new ATOM 0 HG SER A 54 -4.219 -0.406 -8.095 1.00 52.34 H new ATOM 900 N GLU A 55 -0.239 1.323 -6.879 1.00 1.20 N ATOM 901 CA GLU A 55 1.066 1.361 -7.563 1.00 2.31 C ATOM 902 C GLU A 55 2.208 0.919 -6.628 1.00 2.23 C ATOM 903 O GLU A 55 2.983 0.041 -6.990 1.00 14.44 O ATOM 904 CB GLU A 55 1.357 2.774 -8.143 1.00 50.00 C ATOM 905 CG GLU A 55 0.418 3.194 -9.294 1.00 53.52 C ATOM 906 CD GLU A 55 0.493 2.254 -10.518 1.00 73.24 C ATOM 907 OE1 GLU A 55 1.417 2.414 -11.348 1.00 13.14 O ATOM 908 OE2 GLU A 55 -0.362 1.344 -10.648 1.00 75.22 O ATOM 0 H GLU A 55 -0.675 2.239 -6.772 1.00 1.20 H new ATOM 0 HA GLU A 55 1.015 0.654 -8.391 1.00 2.31 H new ATOM 0 HB2 GLU A 55 1.278 3.507 -7.340 1.00 50.00 H new ATOM 0 HB3 GLU A 55 2.386 2.802 -8.501 1.00 50.00 H new ATOM 0 HG2 GLU A 55 -0.608 3.219 -8.926 1.00 53.52 H new ATOM 0 HG3 GLU A 55 0.669 4.207 -9.607 1.00 53.52 H new ATOM 915 N ARG A 56 2.267 1.500 -5.409 1.00 23.41 N ATOM 916 CA ARG A 56 3.334 1.204 -4.425 1.00 62.44 C ATOM 917 C ARG A 56 3.403 -0.304 -4.084 1.00 41.54 C ATOM 918 O ARG A 56 4.494 -0.860 -3.991 1.00 54.52 O ATOM 919 CB ARG A 56 3.145 2.020 -3.117 1.00 64.12 C ATOM 920 CG ARG A 56 4.249 1.803 -2.032 1.00 15.15 C ATOM 921 CD ARG A 56 5.590 2.510 -2.339 1.00 32.31 C ATOM 922 NE ARG A 56 6.240 2.052 -3.584 1.00 22.00 N ATOM 923 CZ ARG A 56 7.000 2.795 -4.368 1.00 43.42 C ATOM 924 NH1 ARG A 56 7.237 4.047 -4.103 1.00 73.23 N ATOM 925 NH2 ARG A 56 7.517 2.273 -5.422 1.00 60.33 N ATOM 0 H ARG A 56 1.583 2.182 -5.081 1.00 23.41 H new ATOM 0 HA ARG A 56 4.273 1.498 -4.894 1.00 62.44 H new ATOM 0 HB2 ARG A 56 3.111 3.080 -3.370 1.00 64.12 H new ATOM 0 HB3 ARG A 56 2.178 1.764 -2.685 1.00 64.12 H new ATOM 0 HG2 ARG A 56 3.875 2.160 -1.073 1.00 15.15 H new ATOM 0 HG3 ARG A 56 4.432 0.734 -1.925 1.00 15.15 H new ATOM 0 HD2 ARG A 56 5.416 3.584 -2.406 1.00 32.31 H new ATOM 0 HD3 ARG A 56 6.273 2.350 -1.505 1.00 32.31 H new ATOM 0 HE ARG A 56 6.089 1.082 -3.861 1.00 22.00 H new ATOM 0 HH11 ARG A 56 6.832 4.478 -3.272 1.00 73.23 H new ATOM 0 HH12 ARG A 56 7.828 4.597 -4.726 1.00 73.23 H new ATOM 0 HH21 ARG A 56 7.339 1.294 -5.646 1.00 60.33 H new ATOM 0 HH22 ARG A 56 8.106 2.838 -6.035 1.00 60.33 H new ATOM 939 N PHE A 57 2.226 -0.934 -3.912 1.00 50.35 N ATOM 940 CA PHE A 57 2.095 -2.387 -3.635 1.00 72.33 C ATOM 941 C PHE A 57 2.722 -3.258 -4.757 1.00 1.13 C ATOM 942 O PHE A 57 3.577 -4.110 -4.494 1.00 34.32 O ATOM 943 CB PHE A 57 0.592 -2.762 -3.447 1.00 3.01 C ATOM 944 CG PHE A 57 0.305 -4.275 -3.416 1.00 33.24 C ATOM 945 CD1 PHE A 57 0.834 -5.079 -2.409 1.00 25.23 C ATOM 946 CD2 PHE A 57 -0.472 -4.887 -4.402 1.00 22.21 C ATOM 947 CE1 PHE A 57 0.600 -6.442 -2.387 1.00 62.22 C ATOM 948 CE2 PHE A 57 -0.710 -6.248 -4.379 1.00 34.43 C ATOM 949 CZ PHE A 57 -0.173 -7.025 -3.370 1.00 40.33 C ATOM 0 H PHE A 57 1.329 -0.450 -3.961 1.00 50.35 H new ATOM 0 HA PHE A 57 2.644 -2.593 -2.716 1.00 72.33 H new ATOM 0 HB2 PHE A 57 0.235 -2.319 -2.517 1.00 3.01 H new ATOM 0 HB3 PHE A 57 0.016 -2.313 -4.256 1.00 3.01 H new ATOM 0 HD1 PHE A 57 1.437 -4.631 -1.633 1.00 25.23 H new ATOM 0 HD2 PHE A 57 -0.894 -4.287 -5.195 1.00 22.21 H new ATOM 0 HE1 PHE A 57 1.022 -7.050 -1.600 1.00 62.22 H new ATOM 0 HE2 PHE A 57 -1.315 -6.704 -5.149 1.00 34.43 H new ATOM 0 HZ PHE A 57 -0.358 -8.089 -3.351 1.00 40.33 H new ATOM 959 N GLN A 58 2.278 -3.030 -5.999 1.00 4.14 N ATOM 960 CA GLN A 58 2.663 -3.867 -7.161 1.00 63.33 C ATOM 961 C GLN A 58 4.126 -3.606 -7.604 1.00 24.42 C ATOM 962 O GLN A 58 4.798 -4.506 -8.128 1.00 20.33 O ATOM 963 CB GLN A 58 1.657 -3.642 -8.311 1.00 63.34 C ATOM 964 CG GLN A 58 0.191 -3.917 -7.898 1.00 41.42 C ATOM 965 CD GLN A 58 -0.836 -3.760 -9.030 1.00 74.45 C ATOM 966 OE1 GLN A 58 -1.851 -4.446 -9.061 1.00 34.10 O ATOM 967 NE2 GLN A 58 -0.609 -2.834 -9.945 1.00 31.32 N ATOM 0 H GLN A 58 1.645 -2.266 -6.235 1.00 4.14 H new ATOM 0 HA GLN A 58 2.624 -4.916 -6.866 1.00 63.33 H new ATOM 0 HB2 GLN A 58 1.742 -2.614 -8.664 1.00 63.34 H new ATOM 0 HB3 GLN A 58 1.920 -4.289 -9.148 1.00 63.34 H new ATOM 0 HG2 GLN A 58 0.123 -4.931 -7.503 1.00 41.42 H new ATOM 0 HG3 GLN A 58 -0.077 -3.240 -7.087 1.00 41.42 H new ATOM 0 HE21 GLN A 58 0.242 -2.273 -9.903 1.00 31.32 H new ATOM 0 HE22 GLN A 58 -1.284 -2.680 -10.694 1.00 31.32 H new ATOM 976 N GLN A 59 4.609 -2.372 -7.365 1.00 50.54 N ATOM 977 CA GLN A 59 6.046 -2.038 -7.463 1.00 4.25 C ATOM 978 C GLN A 59 6.843 -2.812 -6.389 1.00 51.02 C ATOM 979 O GLN A 59 7.845 -3.426 -6.699 1.00 25.25 O ATOM 980 CB GLN A 59 6.284 -0.508 -7.297 1.00 34.55 C ATOM 981 CG GLN A 59 5.743 0.360 -8.452 1.00 65.11 C ATOM 982 CD GLN A 59 5.912 1.866 -8.201 1.00 44.04 C ATOM 983 OE1 GLN A 59 5.042 2.521 -7.635 1.00 22.44 O ATOM 984 NE2 GLN A 59 7.043 2.423 -8.596 1.00 71.51 N ATOM 0 H GLN A 59 4.020 -1.582 -7.100 1.00 50.54 H new ATOM 0 HA GLN A 59 6.392 -2.330 -8.454 1.00 4.25 H new ATOM 0 HB2 GLN A 59 5.819 -0.181 -6.367 1.00 34.55 H new ATOM 0 HB3 GLN A 59 7.355 -0.330 -7.198 1.00 34.55 H new ATOM 0 HG2 GLN A 59 6.259 0.091 -9.374 1.00 65.11 H new ATOM 0 HG3 GLN A 59 4.686 0.138 -8.601 1.00 65.11 H new ATOM 0 HE21 GLN A 59 7.753 1.860 -9.065 1.00 71.51 H new ATOM 0 HE22 GLN A 59 7.207 3.416 -8.432 1.00 71.51 H new ATOM 993 N LEU A 60 6.331 -2.810 -5.141 1.00 63.25 N ATOM 994 CA LEU A 60 6.982 -3.456 -3.966 1.00 31.22 C ATOM 995 C LEU A 60 7.157 -4.985 -4.189 1.00 4.21 C ATOM 996 O LEU A 60 8.171 -5.562 -3.806 1.00 11.44 O ATOM 997 CB LEU A 60 6.137 -3.178 -2.676 1.00 71.33 C ATOM 998 CG LEU A 60 6.913 -2.839 -1.363 1.00 53.14 C ATOM 999 CD1 LEU A 60 5.945 -2.320 -0.279 1.00 20.22 C ATOM 1000 CD2 LEU A 60 7.731 -4.040 -0.833 1.00 33.01 C ATOM 0 H LEU A 60 5.446 -2.358 -4.911 1.00 63.25 H new ATOM 0 HA LEU A 60 7.976 -3.027 -3.841 1.00 31.22 H new ATOM 0 HB2 LEU A 60 5.460 -2.351 -2.889 1.00 71.33 H new ATOM 0 HB3 LEU A 60 5.518 -4.055 -2.484 1.00 71.33 H new ATOM 0 HG LEU A 60 7.626 -2.052 -1.608 1.00 53.14 H new ATOM 0 HD11 LEU A 60 6.504 -2.089 0.628 1.00 20.22 H new ATOM 0 HD12 LEU A 60 5.447 -1.419 -0.637 1.00 20.22 H new ATOM 0 HD13 LEU A 60 5.199 -3.085 -0.061 1.00 20.22 H new ATOM 0 HD21 LEU A 60 8.251 -3.751 0.080 1.00 33.01 H new ATOM 0 HD22 LEU A 60 7.060 -4.872 -0.621 1.00 33.01 H new ATOM 0 HD23 LEU A 60 8.460 -4.344 -1.585 1.00 33.01 H new ATOM 1012 N MET A 61 6.146 -5.607 -4.822 1.00 3.22 N ATOM 1013 CA MET A 61 6.171 -7.045 -5.176 1.00 15.15 C ATOM 1014 C MET A 61 7.138 -7.333 -6.348 1.00 50.31 C ATOM 1015 O MET A 61 7.710 -8.421 -6.426 1.00 52.41 O ATOM 1016 CB MET A 61 4.738 -7.536 -5.508 1.00 23.31 C ATOM 1017 CG MET A 61 3.738 -7.496 -4.332 1.00 55.14 C ATOM 1018 SD MET A 61 3.999 -8.788 -3.078 1.00 34.33 S ATOM 1019 CE MET A 61 5.299 -8.134 -2.020 1.00 4.02 C ATOM 0 H MET A 61 5.289 -5.132 -5.104 1.00 3.22 H new ATOM 0 HA MET A 61 6.543 -7.596 -4.312 1.00 15.15 H new ATOM 0 HB2 MET A 61 4.342 -6.927 -6.321 1.00 23.31 H new ATOM 0 HB3 MET A 61 4.799 -8.560 -5.877 1.00 23.31 H new ATOM 0 HG2 MET A 61 3.802 -6.521 -3.850 1.00 55.14 H new ATOM 0 HG3 MET A 61 2.727 -7.590 -4.728 1.00 55.14 H new ATOM 0 HE1 MET A 61 6.215 -8.705 -2.173 1.00 4.02 H new ATOM 0 HE2 MET A 61 5.478 -7.088 -2.268 1.00 4.02 H new ATOM 0 HE3 MET A 61 4.993 -8.212 -0.977 1.00 4.02 H new