USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 410 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 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.0029) USER MOD Set 2.1: A 30 CYS SG : rot -0:sc= 0.163 USER MOD Set 2.2: A 32 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.7) USER MOD Single : A 17 ASN : amide:sc= -1.81 K(o=-1.8,f=-8!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 71:sc= 0.381 USER MOD Single : A 26 MET CE :methyl -168:sc=-0.00178 (180deg=-0.0962) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.00354 USER MOD Single : A 40 HIS : no HD1:sc= -0.834 K(o=-0.83,f=-2.5) USER MOD Single : A 43 ASN : amide:sc= 0.0589 K(o=0.059,f=-0.58) USER MOD Single : A 44 GLN : amide:sc= -0.948 K(o=-0.95,f=-4.5!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.6!) USER MOD Single : A 61 GLN : amide:sc= -1.47 K(o=-1.5,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 252 N ILE A 15 48.580 4.674 0.260 1.00 0.00 N ATOM 253 CA ILE A 15 49.766 4.606 -0.641 1.00 0.00 C ATOM 254 C ILE A 15 49.674 5.736 -1.668 1.00 0.00 C ATOM 255 O ILE A 15 49.515 5.514 -2.855 1.00 0.00 O ATOM 256 CB ILE A 15 49.834 3.222 -1.325 1.00 0.00 C ATOM 257 CG1 ILE A 15 50.230 2.169 -0.274 1.00 0.00 C ATOM 258 CG2 ILE A 15 50.871 3.216 -2.471 1.00 0.00 C ATOM 259 CD1 ILE A 15 51.629 2.473 0.292 1.00 0.00 C ATOM 0 HA ILE A 15 50.683 4.732 -0.065 1.00 0.00 H new ATOM 0 HB ILE A 15 48.857 2.992 -1.749 1.00 0.00 H new ATOM 0 HG12 ILE A 15 49.498 2.160 0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 15 50.221 1.176 -0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 15 50.897 2.229 -2.933 1.00 0.00 H new ATOM 0 HG22 ILE A 15 50.592 3.960 -3.218 1.00 0.00 H new ATOM 0 HG23 ILE A 15 51.856 3.455 -2.071 1.00 0.00 H new ATOM 0 HD11 ILE A 15 51.893 1.719 1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 15 52.360 2.458 -0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 15 51.626 3.457 0.761 1.00 0.00 H new ATOM 271 N GLU A 16 49.798 6.948 -1.207 1.00 0.00 N ATOM 272 CA GLU A 16 49.756 8.104 -2.126 1.00 0.00 C ATOM 273 C GLU A 16 51.060 8.118 -2.916 1.00 0.00 C ATOM 274 O GLU A 16 52.007 7.436 -2.570 1.00 0.00 O ATOM 275 CB GLU A 16 49.613 9.400 -1.321 1.00 0.00 C ATOM 276 CG GLU A 16 48.661 10.354 -2.046 1.00 0.00 C ATOM 277 CD GLU A 16 47.214 9.970 -1.729 1.00 0.00 C ATOM 278 OE1 GLU A 16 46.727 9.026 -2.330 1.00 0.00 O ATOM 279 OE2 GLU A 16 46.618 10.626 -0.891 1.00 0.00 O ATOM 0 H GLU A 16 49.928 7.183 -0.223 1.00 0.00 H new ATOM 0 HA GLU A 16 48.905 8.026 -2.803 1.00 0.00 H new ATOM 0 HB2 GLU A 16 49.233 9.180 -0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 16 50.588 9.870 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 16 48.852 11.381 -1.735 1.00 0.00 H new ATOM 0 HG3 GLU A 16 48.833 10.309 -3.121 1.00 0.00 H new ATOM 286 N ASN A 17 51.118 8.879 -3.969 1.00 0.00 N ATOM 287 CA ASN A 17 52.366 8.936 -4.784 1.00 0.00 C ATOM 288 C ASN A 17 53.501 9.519 -3.941 1.00 0.00 C ATOM 289 O ASN A 17 54.662 9.260 -4.193 1.00 0.00 O ATOM 290 CB ASN A 17 52.140 9.806 -6.026 1.00 0.00 C ATOM 291 CG ASN A 17 51.513 11.144 -5.620 1.00 0.00 C ATOM 292 OD1 ASN A 17 51.941 11.767 -4.669 1.00 0.00 O ATOM 293 ND2 ASN A 17 50.507 11.614 -6.307 1.00 0.00 N ATOM 0 H ASN A 17 50.355 9.467 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 17 52.634 7.928 -5.102 1.00 0.00 H new ATOM 0 HB2 ASN A 17 53.087 9.979 -6.537 1.00 0.00 H new ATOM 0 HB3 ASN A 17 51.488 9.288 -6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 17 50.082 12.503 -6.045 1.00 0.00 H new ATOM 0 HD22 ASN A 17 50.147 11.092 -7.106 1.00 0.00 H new ATOM 300 N ARG A 18 53.174 10.293 -2.936 1.00 0.00 N ATOM 301 CA ARG A 18 54.233 10.879 -2.071 1.00 0.00 C ATOM 302 C ARG A 18 54.706 9.822 -1.068 1.00 0.00 C ATOM 303 O ARG A 18 55.823 9.877 -0.588 1.00 0.00 O ATOM 304 CB ARG A 18 53.668 12.098 -1.324 1.00 0.00 C ATOM 305 CG ARG A 18 54.283 13.389 -1.887 1.00 0.00 C ATOM 306 CD ARG A 18 55.320 13.943 -0.905 1.00 0.00 C ATOM 307 NE ARG A 18 55.234 15.431 -0.879 1.00 0.00 N ATOM 308 CZ ARG A 18 55.996 16.116 -0.070 1.00 0.00 C ATOM 309 NH1 ARG A 18 57.278 15.876 -0.022 1.00 0.00 N ATOM 310 NH2 ARG A 18 55.476 17.040 0.690 1.00 0.00 N ATOM 0 H ARG A 18 52.218 10.542 -2.681 1.00 0.00 H new ATOM 0 HA ARG A 18 55.077 11.197 -2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 18 52.583 12.127 -1.426 1.00 0.00 H new ATOM 0 HB3 ARG A 18 53.886 12.016 -0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 18 54.752 13.189 -2.850 1.00 0.00 H new ATOM 0 HG3 ARG A 18 53.502 14.129 -2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 18 55.144 13.540 0.092 1.00 0.00 H new ATOM 0 HD3 ARG A 18 56.321 13.631 -1.202 1.00 0.00 H new ATOM 0 HE ARG A 18 54.579 15.914 -1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 18 57.684 15.153 -0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 18 57.874 16.411 0.610 1.00 0.00 H new ATOM 0 HH21 ARG A 18 54.474 17.227 0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 18 56.071 17.575 1.322 1.00 0.00 H new ATOM 324 N VAL A 19 53.870 8.858 -0.747 1.00 0.00 N ATOM 325 CA VAL A 19 54.292 7.809 0.225 1.00 0.00 C ATOM 326 C VAL A 19 55.377 6.947 -0.409 1.00 0.00 C ATOM 327 O VAL A 19 56.352 6.613 0.221 1.00 0.00 O ATOM 328 CB VAL A 19 53.069 6.956 0.686 1.00 0.00 C ATOM 329 CG1 VAL A 19 52.927 5.606 -0.060 1.00 0.00 C ATOM 330 CG2 VAL A 19 53.235 6.658 2.175 1.00 0.00 C ATOM 0 H VAL A 19 52.924 8.758 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 19 54.702 8.281 1.118 1.00 0.00 H new ATOM 0 HB VAL A 19 52.174 7.537 0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 19 52.055 5.072 0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 19 52.806 5.791 -1.127 1.00 0.00 H new ATOM 0 HG13 VAL A 19 53.820 5.003 0.105 1.00 0.00 H new ATOM 0 HG21 VAL A 19 52.392 6.062 2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 19 54.161 6.105 2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 19 53.271 7.594 2.732 1.00 0.00 H new ATOM 340 N ARG A 20 55.182 6.551 -1.640 1.00 0.00 N ATOM 341 CA ARG A 20 56.192 5.679 -2.312 1.00 0.00 C ATOM 342 C ARG A 20 57.524 6.405 -2.398 1.00 0.00 C ATOM 343 O ARG A 20 58.558 5.856 -2.052 1.00 0.00 O ATOM 344 CB ARG A 20 55.710 5.316 -3.716 1.00 0.00 C ATOM 345 CG ARG A 20 54.508 4.377 -3.612 1.00 0.00 C ATOM 346 CD ARG A 20 53.633 4.512 -4.862 1.00 0.00 C ATOM 347 NE ARG A 20 53.291 3.157 -5.374 1.00 0.00 N ATOM 348 CZ ARG A 20 52.490 3.031 -6.395 1.00 0.00 C ATOM 349 NH1 ARG A 20 52.729 3.693 -7.495 1.00 0.00 N ATOM 350 NH2 ARG A 20 51.450 2.248 -6.317 1.00 0.00 N ATOM 0 H ARG A 20 54.370 6.793 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 20 56.319 4.766 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 20 55.435 6.218 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 20 56.513 4.836 -4.276 1.00 0.00 H new ATOM 0 HG2 ARG A 20 54.848 3.347 -3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 20 53.925 4.615 -2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 20 52.723 5.064 -4.625 1.00 0.00 H new ATOM 0 HD3 ARG A 20 54.160 5.080 -5.629 1.00 0.00 H new ATOM 0 HE ARG A 20 53.683 2.328 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 20 53.541 4.307 -7.554 1.00 0.00 H new ATOM 0 HH12 ARG A 20 52.104 3.596 -8.295 1.00 0.00 H new ATOM 0 HH21 ARG A 20 51.262 1.733 -5.457 1.00 0.00 H new ATOM 0 HH22 ARG A 20 50.824 2.150 -7.116 1.00 0.00 H new ATOM 364 N TRP A 21 57.519 7.633 -2.835 1.00 0.00 N ATOM 365 CA TRP A 21 58.808 8.369 -2.915 1.00 0.00 C ATOM 366 C TRP A 21 59.183 8.932 -1.542 1.00 0.00 C ATOM 367 O TRP A 21 60.277 9.429 -1.348 1.00 0.00 O ATOM 368 CB TRP A 21 58.767 9.379 -4.064 1.00 0.00 C ATOM 369 CG TRP A 21 58.432 8.586 -5.304 1.00 0.00 C ATOM 370 CD1 TRP A 21 57.564 8.963 -6.271 1.00 0.00 C ATOM 371 CD2 TRP A 21 58.912 7.249 -5.689 1.00 0.00 C ATOM 372 NE1 TRP A 21 57.476 7.949 -7.217 1.00 0.00 N ATOM 373 CE2 TRP A 21 58.287 6.872 -6.900 1.00 0.00 C ATOM 374 CE3 TRP A 21 59.821 6.334 -5.111 1.00 0.00 C ATOM 375 CZ2 TRP A 21 58.551 5.629 -7.502 1.00 0.00 C ATOM 376 CZ3 TRP A 21 60.081 5.105 -5.711 1.00 0.00 C ATOM 377 CH2 TRP A 21 59.447 4.746 -6.897 1.00 0.00 C ATOM 0 H TRP A 21 56.693 8.151 -3.135 1.00 0.00 H new ATOM 0 HA TRP A 21 59.628 7.696 -3.168 1.00 0.00 H new ATOM 0 HB2 TRP A 21 58.018 10.149 -3.880 1.00 0.00 H new ATOM 0 HB3 TRP A 21 59.726 9.886 -4.172 1.00 0.00 H new ATOM 0 HD1 TRP A 21 57.027 9.900 -6.302 1.00 0.00 H new ATOM 0 HE1 TRP A 21 56.884 7.993 -8.047 1.00 0.00 H new ATOM 0 HE3 TRP A 21 60.322 6.592 -4.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 58.063 5.359 -8.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 60.782 4.423 -5.252 1.00 0.00 H new ATOM 0 HH2 TRP A 21 59.648 3.786 -7.348 1.00 0.00 H new ATOM 388 N SER A 22 58.341 8.712 -0.555 1.00 0.00 N ATOM 389 CA SER A 22 58.706 9.067 0.830 1.00 0.00 C ATOM 390 C SER A 22 59.585 7.897 1.297 1.00 0.00 C ATOM 391 O SER A 22 60.589 8.076 1.959 1.00 0.00 O ATOM 392 CB SER A 22 57.458 9.180 1.708 1.00 0.00 C ATOM 393 OG SER A 22 57.852 9.321 3.067 1.00 0.00 O ATOM 0 H SER A 22 57.415 8.299 -0.665 1.00 0.00 H new ATOM 0 HA SER A 22 59.215 10.029 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 22 56.859 10.037 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 22 56.833 8.295 1.588 1.00 0.00 H new ATOM 0 HG SER A 22 57.055 9.395 3.633 1.00 0.00 H new ATOM 399 N LEU A 23 59.238 6.683 0.868 1.00 0.00 N ATOM 400 CA LEU A 23 60.067 5.480 1.184 1.00 0.00 C ATOM 401 C LEU A 23 61.458 5.749 0.635 1.00 0.00 C ATOM 402 O LEU A 23 62.457 5.504 1.270 1.00 0.00 O ATOM 403 CB LEU A 23 59.558 4.243 0.422 1.00 0.00 C ATOM 404 CG LEU A 23 58.155 3.816 0.826 1.00 0.00 C ATOM 405 CD1 LEU A 23 57.514 3.143 -0.398 1.00 0.00 C ATOM 406 CD2 LEU A 23 58.238 2.800 1.975 1.00 0.00 C ATOM 0 H LEU A 23 58.407 6.490 0.309 1.00 0.00 H new ATOM 0 HA LEU A 23 60.037 5.301 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 59.571 4.454 -0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 23 60.245 3.414 0.592 1.00 0.00 H new ATOM 0 HG LEU A 23 57.569 4.674 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 23 56.503 2.821 -0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 23 57.475 3.852 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 23 58.109 2.277 -0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 23 57.232 2.495 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 23 58.803 1.927 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 23 58.738 3.257 2.829 1.00 0.00 H new ATOM 418 N GLU A 24 61.499 6.239 -0.580 1.00 0.00 N ATOM 419 CA GLU A 24 62.802 6.528 -1.248 1.00 0.00 C ATOM 420 C GLU A 24 63.605 7.529 -0.414 1.00 0.00 C ATOM 421 O GLU A 24 64.799 7.387 -0.248 1.00 0.00 O ATOM 422 CB GLU A 24 62.538 7.114 -2.645 1.00 0.00 C ATOM 423 CG GLU A 24 62.935 6.097 -3.720 1.00 0.00 C ATOM 424 CD GLU A 24 63.473 6.834 -4.947 1.00 0.00 C ATOM 425 OE1 GLU A 24 62.957 7.898 -5.248 1.00 0.00 O ATOM 426 OE2 GLU A 24 64.391 6.322 -5.566 1.00 0.00 O ATOM 0 H GLU A 24 60.675 6.453 -1.142 1.00 0.00 H new ATOM 0 HA GLU A 24 63.373 5.604 -1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 24 61.484 7.372 -2.748 1.00 0.00 H new ATOM 0 HB3 GLU A 24 63.106 8.035 -2.776 1.00 0.00 H new ATOM 0 HG2 GLU A 24 63.692 5.417 -3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 24 62.073 5.489 -3.997 1.00 0.00 H new ATOM 433 N THR A 25 62.957 8.538 0.108 1.00 0.00 N ATOM 434 CA THR A 25 63.680 9.549 0.932 1.00 0.00 C ATOM 435 C THR A 25 64.271 8.871 2.173 1.00 0.00 C ATOM 436 O THR A 25 65.276 9.303 2.707 1.00 0.00 O ATOM 437 CB THR A 25 62.703 10.646 1.363 1.00 0.00 C ATOM 438 OG1 THR A 25 61.967 11.090 0.231 1.00 0.00 O ATOM 439 CG2 THR A 25 63.481 11.818 1.960 1.00 0.00 C ATOM 0 H THR A 25 61.957 8.705 -0.002 1.00 0.00 H new ATOM 0 HA THR A 25 64.485 9.990 0.344 1.00 0.00 H new ATOM 0 HB THR A 25 62.017 10.251 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 25 61.343 10.388 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 25 62.785 12.599 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 25 64.047 11.476 2.827 1.00 0.00 H new ATOM 0 HG23 THR A 25 64.167 12.217 1.213 1.00 0.00 H new ATOM 447 N MET A 26 63.647 7.818 2.639 1.00 0.00 N ATOM 448 CA MET A 26 64.155 7.111 3.852 1.00 0.00 C ATOM 449 C MET A 26 65.211 6.058 3.472 1.00 0.00 C ATOM 450 O MET A 26 66.021 5.668 4.292 1.00 0.00 O ATOM 451 CB MET A 26 62.984 6.419 4.554 1.00 0.00 C ATOM 452 CG MET A 26 63.277 6.307 6.050 1.00 0.00 C ATOM 453 SD MET A 26 62.804 7.847 6.876 1.00 0.00 S ATOM 454 CE MET A 26 64.318 8.061 7.843 1.00 0.00 C ATOM 0 H MET A 26 62.804 7.417 2.229 1.00 0.00 H new ATOM 0 HA MET A 26 64.617 7.842 4.515 1.00 0.00 H new ATOM 0 HB2 MET A 26 62.066 6.984 4.394 1.00 0.00 H new ATOM 0 HB3 MET A 26 62.826 5.428 4.129 1.00 0.00 H new ATOM 0 HG2 MET A 26 62.726 5.469 6.477 1.00 0.00 H new ATOM 0 HG3 MET A 26 64.337 6.107 6.210 1.00 0.00 H new ATOM 0 HE1 MET A 26 64.165 8.838 8.592 1.00 0.00 H new ATOM 0 HE2 MET A 26 64.568 7.123 8.339 1.00 0.00 H new ATOM 0 HE3 MET A 26 65.134 8.350 7.181 1.00 0.00 H new ATOM 464 N PHE A 27 65.206 5.588 2.246 1.00 0.00 N ATOM 465 CA PHE A 27 66.208 4.553 1.830 1.00 0.00 C ATOM 466 C PHE A 27 67.466 5.212 1.256 1.00 0.00 C ATOM 467 O PHE A 27 68.490 4.569 1.110 1.00 0.00 O ATOM 468 CB PHE A 27 65.602 3.632 0.764 1.00 0.00 C ATOM 469 CG PHE A 27 64.694 2.623 1.422 1.00 0.00 C ATOM 470 CD1 PHE A 27 65.228 1.659 2.285 1.00 0.00 C ATOM 471 CD2 PHE A 27 63.319 2.645 1.161 1.00 0.00 C ATOM 472 CE1 PHE A 27 64.386 0.719 2.890 1.00 0.00 C ATOM 473 CE2 PHE A 27 62.478 1.704 1.765 1.00 0.00 C ATOM 474 CZ PHE A 27 63.011 0.742 2.629 1.00 0.00 C ATOM 0 H PHE A 27 64.553 5.875 1.517 1.00 0.00 H new ATOM 0 HA PHE A 27 66.478 3.974 2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 27 65.042 4.220 0.037 1.00 0.00 H new ATOM 0 HB3 PHE A 27 66.395 3.121 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 27 66.289 1.641 2.484 1.00 0.00 H new ATOM 0 HD2 PHE A 27 62.907 3.388 0.494 1.00 0.00 H new ATOM 0 HE1 PHE A 27 64.797 -0.024 3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 27 61.417 1.721 1.564 1.00 0.00 H new ATOM 0 HZ PHE A 27 62.361 0.016 3.095 1.00 0.00 H new ATOM 484 N LEU A 28 67.403 6.475 0.911 1.00 0.00 N ATOM 485 CA LEU A 28 68.598 7.152 0.327 1.00 0.00 C ATOM 486 C LEU A 28 69.451 7.804 1.423 1.00 0.00 C ATOM 487 O LEU A 28 70.232 8.696 1.149 1.00 0.00 O ATOM 488 CB LEU A 28 68.138 8.210 -0.674 1.00 0.00 C ATOM 489 CG LEU A 28 67.396 7.519 -1.821 1.00 0.00 C ATOM 490 CD1 LEU A 28 66.733 8.568 -2.722 1.00 0.00 C ATOM 491 CD2 LEU A 28 68.387 6.683 -2.641 1.00 0.00 C ATOM 0 H LEU A 28 66.576 7.064 1.009 1.00 0.00 H new ATOM 0 HA LEU A 28 69.211 6.406 -0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 28 67.486 8.933 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 28 68.995 8.763 -1.059 1.00 0.00 H new ATOM 0 HG LEU A 28 66.625 6.867 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 28 66.207 8.069 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 28 66.024 9.154 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 28 67.496 9.228 -3.134 1.00 0.00 H new ATOM 0 HD21 LEU A 28 67.859 6.191 -3.458 1.00 0.00 H new ATOM 0 HD22 LEU A 28 69.161 7.333 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 68.846 5.930 -2.000 1.00 0.00 H new ATOM 503 N LYS A 29 69.331 7.356 2.651 1.00 0.00 N ATOM 504 CA LYS A 29 70.163 7.943 3.743 1.00 0.00 C ATOM 505 C LYS A 29 71.350 7.008 3.983 1.00 0.00 C ATOM 506 O LYS A 29 72.485 7.429 4.104 1.00 0.00 O ATOM 507 CB LYS A 29 69.321 8.101 5.031 1.00 0.00 C ATOM 508 CG LYS A 29 68.994 6.734 5.662 1.00 0.00 C ATOM 509 CD LYS A 29 68.005 6.929 6.814 1.00 0.00 C ATOM 510 CE LYS A 29 67.302 5.604 7.122 1.00 0.00 C ATOM 511 NZ LYS A 29 68.123 4.814 8.084 1.00 0.00 N ATOM 0 H LYS A 29 68.695 6.613 2.941 1.00 0.00 H new ATOM 0 HA LYS A 29 70.520 8.933 3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 29 69.865 8.714 5.750 1.00 0.00 H new ATOM 0 HB3 LYS A 29 68.395 8.627 4.799 1.00 0.00 H new ATOM 0 HG2 LYS A 29 68.569 6.067 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 29 69.906 6.262 6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 29 68.530 7.288 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 29 67.270 7.689 6.550 1.00 0.00 H new ATOM 0 HE2 LYS A 29 66.314 5.794 7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 29 67.154 5.037 6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 67.644 3.915 8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 69.056 4.621 7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 68.242 5.355 8.964 1.00 0.00 H new ATOM 525 N CYS A 30 71.075 5.735 4.026 1.00 0.00 N ATOM 526 CA CYS A 30 72.133 4.726 4.226 1.00 0.00 C ATOM 527 C CYS A 30 71.789 3.510 3.345 1.00 0.00 C ATOM 528 O CYS A 30 70.631 3.153 3.248 1.00 0.00 O ATOM 529 CB CYS A 30 72.174 4.306 5.698 1.00 0.00 C ATOM 530 SG CYS A 30 72.748 5.694 6.708 1.00 0.00 S ATOM 0 H CYS A 30 70.136 5.350 3.928 1.00 0.00 H new ATOM 0 HA CYS A 30 73.108 5.131 3.955 1.00 0.00 H new ATOM 0 HB2 CYS A 30 71.183 3.990 6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 30 72.839 3.451 5.825 1.00 0.00 H new ATOM 0 HG CYS A 30 72.993 6.716 5.942 1.00 0.00 H new ATOM 536 N PRO A 31 72.780 2.893 2.734 1.00 0.00 N ATOM 537 CA PRO A 31 72.553 1.716 1.881 1.00 0.00 C ATOM 538 C PRO A 31 72.520 0.447 2.740 1.00 0.00 C ATOM 539 O PRO A 31 72.568 -0.655 2.222 1.00 0.00 O ATOM 540 CB PRO A 31 73.790 1.682 0.984 1.00 0.00 C ATOM 541 CG PRO A 31 74.899 2.436 1.753 1.00 0.00 C ATOM 542 CD PRO A 31 74.196 3.293 2.821 1.00 0.00 C ATOM 0 HA PRO A 31 71.614 1.766 1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 31 74.091 0.656 0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 31 73.589 2.158 0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 31 75.594 1.735 2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 31 75.481 3.062 1.077 1.00 0.00 H new ATOM 0 HD2 PRO A 31 74.603 3.103 3.814 1.00 0.00 H new ATOM 0 HD3 PRO A 31 74.322 4.357 2.623 1.00 0.00 H new ATOM 550 N LYS A 32 72.474 0.585 4.049 1.00 0.00 N ATOM 551 CA LYS A 32 72.480 -0.608 4.924 1.00 0.00 C ATOM 552 C LYS A 32 71.252 -0.609 5.866 1.00 0.00 C ATOM 553 O LYS A 32 71.411 -0.525 7.070 1.00 0.00 O ATOM 554 CB LYS A 32 73.765 -0.588 5.760 1.00 0.00 C ATOM 555 CG LYS A 32 73.888 0.758 6.488 1.00 0.00 C ATOM 556 CD LYS A 32 74.773 0.584 7.724 1.00 0.00 C ATOM 557 CE LYS A 32 75.532 1.884 8.005 1.00 0.00 C ATOM 558 NZ LYS A 32 74.565 3.011 8.166 1.00 0.00 N ATOM 0 H LYS A 32 72.433 1.480 4.537 1.00 0.00 H new ATOM 0 HA LYS A 32 72.435 -1.506 4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 32 73.753 -1.404 6.483 1.00 0.00 H new ATOM 0 HB3 LYS A 32 74.631 -0.745 5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 32 74.316 1.507 5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 32 72.902 1.118 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 32 74.162 0.315 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 32 75.478 -0.233 7.566 1.00 0.00 H new ATOM 0 HE2 LYS A 32 76.133 1.777 8.908 1.00 0.00 H new ATOM 0 HE3 LYS A 32 76.220 2.098 7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 74.923 3.676 8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 74.454 3.506 7.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 73.644 2.637 8.471 1.00 0.00 H new ATOM 572 N PRO A 33 70.054 -0.717 5.319 1.00 0.00 N ATOM 573 CA PRO A 33 68.837 -0.741 6.149 1.00 0.00 C ATOM 574 C PRO A 33 68.688 -2.111 6.814 1.00 0.00 C ATOM 575 O PRO A 33 69.171 -3.108 6.310 1.00 0.00 O ATOM 576 CB PRO A 33 67.704 -0.480 5.155 1.00 0.00 C ATOM 577 CG PRO A 33 68.248 -0.874 3.764 1.00 0.00 C ATOM 578 CD PRO A 33 69.787 -0.828 3.863 1.00 0.00 C ATOM 0 HA PRO A 33 68.849 -0.007 6.955 1.00 0.00 H new ATOM 0 HB2 PRO A 33 66.822 -1.068 5.408 1.00 0.00 H new ATOM 0 HB3 PRO A 33 67.405 0.568 5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 33 67.908 -1.871 3.483 1.00 0.00 H new ATOM 0 HG3 PRO A 33 67.888 -0.187 2.998 1.00 0.00 H new ATOM 0 HD2 PRO A 33 70.240 -1.725 3.442 1.00 0.00 H new ATOM 0 HD3 PRO A 33 70.196 0.022 3.317 1.00 0.00 H new ATOM 586 N SER A 34 68.031 -2.165 7.942 1.00 0.00 N ATOM 587 CA SER A 34 67.853 -3.461 8.650 1.00 0.00 C ATOM 588 C SER A 34 66.581 -4.134 8.169 1.00 0.00 C ATOM 589 O SER A 34 65.626 -3.478 7.808 1.00 0.00 O ATOM 590 CB SER A 34 67.760 -3.210 10.157 1.00 0.00 C ATOM 591 OG SER A 34 68.491 -4.218 10.843 1.00 0.00 O ATOM 0 H SER A 34 67.608 -1.360 8.404 1.00 0.00 H new ATOM 0 HA SER A 34 68.705 -4.108 8.441 1.00 0.00 H new ATOM 0 HB2 SER A 34 68.159 -2.225 10.399 1.00 0.00 H new ATOM 0 HB3 SER A 34 66.718 -3.219 10.476 1.00 0.00 H new ATOM 0 HG SER A 34 68.437 -4.062 11.809 1.00 0.00 H new ATOM 597 N LEU A 35 66.547 -5.443 8.198 1.00 0.00 N ATOM 598 CA LEU A 35 65.305 -6.161 7.791 1.00 0.00 C ATOM 599 C LEU A 35 64.188 -5.752 8.752 1.00 0.00 C ATOM 600 O LEU A 35 63.016 -5.778 8.418 1.00 0.00 O ATOM 601 CB LEU A 35 65.535 -7.669 7.873 1.00 0.00 C ATOM 602 CG LEU A 35 66.304 -8.120 6.627 1.00 0.00 C ATOM 603 CD1 LEU A 35 67.462 -9.036 7.032 1.00 0.00 C ATOM 604 CD2 LEU A 35 65.363 -8.878 5.687 1.00 0.00 C ATOM 0 H LEU A 35 67.322 -6.041 8.485 1.00 0.00 H new ATOM 0 HA LEU A 35 65.034 -5.906 6.767 1.00 0.00 H new ATOM 0 HB2 LEU A 35 66.097 -7.917 8.773 1.00 0.00 H new ATOM 0 HB3 LEU A 35 64.582 -8.193 7.938 1.00 0.00 H new ATOM 0 HG LEU A 35 66.700 -7.242 6.117 1.00 0.00 H new ATOM 0 HD11 LEU A 35 68.004 -9.353 6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 35 68.138 -8.496 7.695 1.00 0.00 H new ATOM 0 HD13 LEU A 35 67.070 -9.912 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 35 65.913 -9.197 4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 35 64.962 -9.752 6.200 1.00 0.00 H new ATOM 0 HD23 LEU A 35 64.543 -8.225 5.389 1.00 0.00 H new ATOM 616 N GLN A 36 64.564 -5.330 9.936 1.00 0.00 N ATOM 617 CA GLN A 36 63.550 -4.870 10.919 1.00 0.00 C ATOM 618 C GLN A 36 63.035 -3.519 10.439 1.00 0.00 C ATOM 619 O GLN A 36 61.866 -3.216 10.545 1.00 0.00 O ATOM 620 CB GLN A 36 64.185 -4.721 12.304 1.00 0.00 C ATOM 621 CG GLN A 36 63.084 -4.726 13.367 1.00 0.00 C ATOM 622 CD GLN A 36 63.612 -5.362 14.654 1.00 0.00 C ATOM 623 OE1 GLN A 36 64.769 -5.209 14.991 1.00 0.00 O ATOM 624 NE2 GLN A 36 62.806 -6.076 15.392 1.00 0.00 N ATOM 0 H GLN A 36 65.531 -5.287 10.258 1.00 0.00 H new ATOM 0 HA GLN A 36 62.737 -5.592 10.996 1.00 0.00 H new ATOM 0 HB2 GLN A 36 64.886 -5.536 12.485 1.00 0.00 H new ATOM 0 HB3 GLN A 36 64.755 -3.793 12.358 1.00 0.00 H new ATOM 0 HG2 GLN A 36 62.751 -3.707 13.564 1.00 0.00 H new ATOM 0 HG3 GLN A 36 62.218 -5.280 13.005 1.00 0.00 H new ATOM 0 HE21 GLN A 36 61.835 -6.204 15.109 1.00 0.00 H new ATOM 0 HE22 GLN A 36 63.148 -6.505 16.252 1.00 0.00 H new ATOM 633 N GLN A 37 63.912 -2.717 9.886 1.00 0.00 N ATOM 634 CA GLN A 37 63.493 -1.390 9.361 1.00 0.00 C ATOM 635 C GLN A 37 62.554 -1.609 8.174 1.00 0.00 C ATOM 636 O GLN A 37 61.673 -0.810 7.925 1.00 0.00 O ATOM 637 CB GLN A 37 64.722 -0.597 8.906 1.00 0.00 C ATOM 638 CG GLN A 37 64.289 0.797 8.441 1.00 0.00 C ATOM 639 CD GLN A 37 65.471 1.504 7.775 1.00 0.00 C ATOM 640 OE1 GLN A 37 66.513 1.671 8.378 1.00 0.00 O ATOM 641 NE2 GLN A 37 65.353 1.930 6.547 1.00 0.00 N ATOM 0 H GLN A 37 64.904 -2.930 9.777 1.00 0.00 H new ATOM 0 HA GLN A 37 62.983 -0.828 10.143 1.00 0.00 H new ATOM 0 HB2 GLN A 37 65.437 -0.513 9.725 1.00 0.00 H new ATOM 0 HB3 GLN A 37 65.227 -1.122 8.095 1.00 0.00 H new ATOM 0 HG2 GLN A 37 63.458 0.716 7.740 1.00 0.00 H new ATOM 0 HG3 GLN A 37 63.934 1.381 9.290 1.00 0.00 H new ATOM 0 HE21 GLN A 37 64.479 1.790 6.040 1.00 0.00 H new ATOM 0 HE22 GLN A 37 66.135 2.403 6.094 1.00 0.00 H new ATOM 650 N ILE A 38 62.721 -2.697 7.450 1.00 0.00 N ATOM 651 CA ILE A 38 61.813 -2.965 6.298 1.00 0.00 C ATOM 652 C ILE A 38 60.440 -3.320 6.869 1.00 0.00 C ATOM 653 O ILE A 38 59.421 -2.998 6.293 1.00 0.00 O ATOM 654 CB ILE A 38 62.378 -4.099 5.402 1.00 0.00 C ATOM 655 CG1 ILE A 38 63.507 -3.528 4.524 1.00 0.00 C ATOM 656 CG2 ILE A 38 61.282 -4.680 4.482 1.00 0.00 C ATOM 657 CD1 ILE A 38 62.974 -2.374 3.655 1.00 0.00 C ATOM 0 H ILE A 38 63.442 -3.401 7.610 1.00 0.00 H new ATOM 0 HA ILE A 38 61.729 -2.086 5.660 1.00 0.00 H new ATOM 0 HB ILE A 38 62.751 -4.894 6.047 1.00 0.00 H new ATOM 0 HG12 ILE A 38 64.322 -3.172 5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 38 63.915 -4.313 3.888 1.00 0.00 H new ATOM 0 HG21 ILE A 38 61.707 -5.472 3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 38 60.474 -5.087 5.090 1.00 0.00 H new ATOM 0 HG23 ILE A 38 60.890 -3.891 3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 38 63.782 -1.979 3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 38 62.174 -2.742 3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 38 62.588 -1.583 4.298 1.00 0.00 H new ATOM 669 N THR A 39 60.412 -3.959 8.011 1.00 0.00 N ATOM 670 CA THR A 39 59.105 -4.309 8.644 1.00 0.00 C ATOM 671 C THR A 39 58.376 -3.007 8.989 1.00 0.00 C ATOM 672 O THR A 39 57.245 -2.792 8.597 1.00 0.00 O ATOM 673 CB THR A 39 59.344 -5.121 9.920 1.00 0.00 C ATOM 674 OG1 THR A 39 60.346 -6.098 9.680 1.00 0.00 O ATOM 675 CG2 THR A 39 58.043 -5.811 10.334 1.00 0.00 C ATOM 0 H THR A 39 61.238 -4.253 8.532 1.00 0.00 H new ATOM 0 HA THR A 39 58.505 -4.908 7.958 1.00 0.00 H new ATOM 0 HB THR A 39 59.673 -4.456 10.719 1.00 0.00 H new ATOM 0 HG1 THR A 39 60.500 -6.616 10.497 1.00 0.00 H new ATOM 0 HG21 THR A 39 58.211 -6.390 11.242 1.00 0.00 H new ATOM 0 HG22 THR A 39 57.276 -5.059 10.519 1.00 0.00 H new ATOM 0 HG23 THR A 39 57.714 -6.476 9.536 1.00 0.00 H new ATOM 683 N HIS A 40 59.040 -2.127 9.694 1.00 0.00 N ATOM 684 CA HIS A 40 58.423 -0.814 10.046 1.00 0.00 C ATOM 685 C HIS A 40 58.196 -0.007 8.768 1.00 0.00 C ATOM 686 O HIS A 40 57.398 0.905 8.750 1.00 0.00 O ATOM 687 CB HIS A 40 59.346 -0.037 10.986 1.00 0.00 C ATOM 688 CG HIS A 40 58.594 1.130 11.562 1.00 0.00 C ATOM 689 ND1 HIS A 40 58.398 2.304 10.853 1.00 0.00 N ATOM 690 CD2 HIS A 40 57.975 1.315 12.773 1.00 0.00 C ATOM 691 CE1 HIS A 40 57.687 3.137 11.636 1.00 0.00 C ATOM 692 NE2 HIS A 40 57.402 2.583 12.818 1.00 0.00 N ATOM 0 H HIS A 40 59.989 -2.263 10.043 1.00 0.00 H new ATOM 0 HA HIS A 40 57.471 -0.986 10.548 1.00 0.00 H new ATOM 0 HB2 HIS A 40 59.701 -0.687 11.786 1.00 0.00 H new ATOM 0 HB3 HIS A 40 60.225 0.313 10.445 1.00 0.00 H new ATOM 0 HD2 HIS A 40 57.938 0.587 13.570 1.00 0.00 H new ATOM 0 HE1 HIS A 40 57.384 4.132 11.344 1.00 0.00 H new ATOM 0 HE2 HIS A 40 56.878 2.999 13.587 1.00 0.00 H new ATOM 700 N ILE A 41 58.870 -0.354 7.694 1.00 0.00 N ATOM 701 CA ILE A 41 58.668 0.364 6.406 1.00 0.00 C ATOM 702 C ILE A 41 57.256 0.021 5.939 1.00 0.00 C ATOM 703 O ILE A 41 56.512 0.861 5.496 1.00 0.00 O ATOM 704 CB ILE A 41 59.751 -0.122 5.397 1.00 0.00 C ATOM 705 CG1 ILE A 41 60.630 1.063 4.960 1.00 0.00 C ATOM 706 CG2 ILE A 41 59.152 -0.786 4.142 1.00 0.00 C ATOM 707 CD1 ILE A 41 61.954 1.027 5.725 1.00 0.00 C ATOM 0 H ILE A 41 59.554 -1.110 7.661 1.00 0.00 H new ATOM 0 HA ILE A 41 58.768 1.445 6.500 1.00 0.00 H new ATOM 0 HB ILE A 41 60.343 -0.874 5.918 1.00 0.00 H new ATOM 0 HG12 ILE A 41 60.816 1.015 3.887 1.00 0.00 H new ATOM 0 HG13 ILE A 41 60.113 2.003 5.152 1.00 0.00 H new ATOM 0 HG21 ILE A 41 59.957 -1.103 3.479 1.00 0.00 H new ATOM 0 HG22 ILE A 41 58.562 -1.654 4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 41 58.513 -0.072 3.622 1.00 0.00 H new ATOM 0 HD11 ILE A 41 62.576 1.867 5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 41 61.758 1.096 6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 41 62.473 0.093 5.511 1.00 0.00 H new ATOM 719 N ALA A 42 56.907 -1.230 6.054 1.00 0.00 N ATOM 720 CA ALA A 42 55.563 -1.695 5.633 1.00 0.00 C ATOM 721 C ALA A 42 54.506 -0.989 6.464 1.00 0.00 C ATOM 722 O ALA A 42 53.621 -0.347 5.935 1.00 0.00 O ATOM 723 CB ALA A 42 55.473 -3.208 5.821 1.00 0.00 C ATOM 0 H ALA A 42 57.511 -1.961 6.430 1.00 0.00 H new ATOM 0 HA ALA A 42 55.396 -1.461 4.582 1.00 0.00 H new ATOM 0 HB1 ALA A 42 54.487 -3.555 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 42 56.235 -3.696 5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 42 55.633 -3.454 6.871 1.00 0.00 H new ATOM 729 N ASN A 43 54.623 -1.054 7.763 1.00 0.00 N ATOM 730 CA ASN A 43 53.657 -0.328 8.633 1.00 0.00 C ATOM 731 C ASN A 43 53.789 1.182 8.347 1.00 0.00 C ATOM 732 O ASN A 43 52.905 1.962 8.646 1.00 0.00 O ATOM 733 CB ASN A 43 53.978 -0.610 10.102 1.00 0.00 C ATOM 734 CG ASN A 43 53.888 -2.115 10.363 1.00 0.00 C ATOM 735 OD1 ASN A 43 54.788 -2.857 10.025 1.00 0.00 O ATOM 736 ND2 ASN A 43 52.831 -2.601 10.956 1.00 0.00 N ATOM 0 H ASN A 43 55.345 -1.578 8.258 1.00 0.00 H new ATOM 0 HA ASN A 43 52.639 -0.659 8.428 1.00 0.00 H new ATOM 0 HB2 ASN A 43 54.977 -0.247 10.343 1.00 0.00 H new ATOM 0 HB3 ASN A 43 53.280 -0.076 10.747 1.00 0.00 H new ATOM 0 HD21 ASN A 43 52.762 -3.603 11.135 1.00 0.00 H new ATOM 0 HD22 ASN A 43 52.074 -1.979 11.240 1.00 0.00 H new ATOM 743 N GLN A 44 54.895 1.588 7.754 1.00 0.00 N ATOM 744 CA GLN A 44 55.109 3.020 7.426 1.00 0.00 C ATOM 745 C GLN A 44 54.167 3.429 6.285 1.00 0.00 C ATOM 746 O GLN A 44 53.640 4.526 6.278 1.00 0.00 O ATOM 747 CB GLN A 44 56.579 3.216 7.014 1.00 0.00 C ATOM 748 CG GLN A 44 57.291 4.179 7.975 1.00 0.00 C ATOM 749 CD GLN A 44 56.604 5.551 7.953 1.00 0.00 C ATOM 750 OE1 GLN A 44 55.755 5.809 7.122 1.00 0.00 O ATOM 751 NE2 GLN A 44 56.941 6.449 8.838 1.00 0.00 N ATOM 0 H GLN A 44 55.661 0.971 7.485 1.00 0.00 H new ATOM 0 HA GLN A 44 54.893 3.646 8.292 1.00 0.00 H new ATOM 0 HB2 GLN A 44 57.092 2.254 7.010 1.00 0.00 H new ATOM 0 HB3 GLN A 44 56.627 3.607 5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 44 57.276 3.773 8.986 1.00 0.00 H new ATOM 0 HG3 GLN A 44 58.338 4.283 7.689 1.00 0.00 H new ATOM 0 HE21 GLN A 44 57.653 6.235 9.536 1.00 0.00 H new ATOM 0 HE22 GLN A 44 56.492 7.365 8.831 1.00 0.00 H new ATOM 760 N LEU A 45 53.940 2.556 5.327 1.00 0.00 N ATOM 761 CA LEU A 45 53.014 2.907 4.199 1.00 0.00 C ATOM 762 C LEU A 45 51.871 1.874 4.082 1.00 0.00 C ATOM 763 O LEU A 45 51.229 1.760 3.058 1.00 0.00 O ATOM 764 CB LEU A 45 53.807 3.037 2.879 1.00 0.00 C ATOM 765 CG LEU A 45 54.218 1.675 2.314 1.00 0.00 C ATOM 766 CD1 LEU A 45 54.604 1.828 0.835 1.00 0.00 C ATOM 767 CD2 LEU A 45 55.410 1.150 3.104 1.00 0.00 C ATOM 0 H LEU A 45 54.352 1.624 5.278 1.00 0.00 H new ATOM 0 HA LEU A 45 52.554 3.872 4.409 1.00 0.00 H new ATOM 0 HB2 LEU A 45 53.200 3.565 2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 45 54.698 3.641 3.051 1.00 0.00 H new ATOM 0 HG LEU A 45 53.387 0.975 2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 45 54.897 0.858 0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 45 53.751 2.211 0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 45 55.438 2.524 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 45 55.710 0.180 2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 45 56.241 1.850 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 45 55.133 1.044 4.153 1.00 0.00 H new ATOM 779 N GLY A 46 51.597 1.152 5.141 1.00 0.00 N ATOM 780 CA GLY A 46 50.477 0.151 5.140 1.00 0.00 C ATOM 781 C GLY A 46 50.464 -0.735 3.880 1.00 0.00 C ATOM 782 O GLY A 46 49.414 -1.188 3.461 1.00 0.00 O ATOM 0 H GLY A 46 52.109 1.213 6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 46 50.563 -0.483 6.023 1.00 0.00 H new ATOM 0 HA3 GLY A 46 49.526 0.678 5.217 1.00 0.00 H new ATOM 786 N LEU A 47 51.600 -1.005 3.286 1.00 0.00 N ATOM 787 CA LEU A 47 51.609 -1.888 2.067 1.00 0.00 C ATOM 788 C LEU A 47 52.019 -3.315 2.465 1.00 0.00 C ATOM 789 O LEU A 47 52.332 -3.590 3.607 1.00 0.00 O ATOM 790 CB LEU A 47 52.560 -1.320 0.970 1.00 0.00 C ATOM 791 CG LEU A 47 53.978 -1.925 1.034 1.00 0.00 C ATOM 792 CD1 LEU A 47 54.882 -1.249 -0.001 1.00 0.00 C ATOM 793 CD2 LEU A 47 54.565 -1.728 2.420 1.00 0.00 C ATOM 0 H LEU A 47 52.513 -0.660 3.583 1.00 0.00 H new ATOM 0 HA LEU A 47 50.604 -1.914 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 47 52.131 -1.516 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 47 52.627 -0.238 1.079 1.00 0.00 H new ATOM 0 HG LEU A 47 53.914 -2.991 0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 47 55.881 -1.682 0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 47 54.471 -1.403 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 47 54.938 -0.181 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 47 55.566 -2.158 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 47 54.620 -0.663 2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 47 53.931 -2.222 3.157 1.00 0.00 H new ATOM 805 N GLU A 48 52.035 -4.208 1.511 1.00 0.00 N ATOM 806 CA GLU A 48 52.443 -5.610 1.792 1.00 0.00 C ATOM 807 C GLU A 48 53.949 -5.739 1.557 1.00 0.00 C ATOM 808 O GLU A 48 54.512 -5.082 0.703 1.00 0.00 O ATOM 809 CB GLU A 48 51.690 -6.562 0.859 1.00 0.00 C ATOM 810 CG GLU A 48 51.739 -7.980 1.431 1.00 0.00 C ATOM 811 CD GLU A 48 50.949 -8.925 0.524 1.00 0.00 C ATOM 812 OE1 GLU A 48 49.939 -8.495 -0.009 1.00 0.00 O ATOM 813 OE2 GLU A 48 51.367 -10.062 0.377 1.00 0.00 O ATOM 0 H GLU A 48 51.780 -4.021 0.541 1.00 0.00 H new ATOM 0 HA GLU A 48 52.206 -5.867 2.825 1.00 0.00 H new ATOM 0 HB2 GLU A 48 50.655 -6.238 0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 48 52.137 -6.544 -0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 48 52.773 -8.316 1.511 1.00 0.00 H new ATOM 0 HG3 GLU A 48 51.321 -7.992 2.438 1.00 0.00 H new ATOM 820 N LYS A 49 54.603 -6.581 2.306 1.00 0.00 N ATOM 821 CA LYS A 49 56.080 -6.764 2.141 1.00 0.00 C ATOM 822 C LYS A 49 56.416 -7.150 0.693 1.00 0.00 C ATOM 823 O LYS A 49 57.540 -6.995 0.252 1.00 0.00 O ATOM 824 CB LYS A 49 56.557 -7.870 3.085 1.00 0.00 C ATOM 825 CG LYS A 49 58.006 -7.605 3.511 1.00 0.00 C ATOM 826 CD LYS A 49 58.956 -8.486 2.693 1.00 0.00 C ATOM 827 CE LYS A 49 60.282 -8.664 3.445 1.00 0.00 C ATOM 828 NZ LYS A 49 61.415 -8.310 2.544 1.00 0.00 N ATOM 0 H LYS A 49 54.178 -7.157 3.033 1.00 0.00 H new ATOM 0 HA LYS A 49 56.582 -5.826 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 49 55.913 -7.913 3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 49 56.486 -8.838 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 49 58.252 -6.554 3.363 1.00 0.00 H new ATOM 0 HG3 LYS A 49 58.126 -7.814 4.574 1.00 0.00 H new ATOM 0 HD2 LYS A 49 58.498 -9.458 2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 49 59.139 -8.032 1.719 1.00 0.00 H new ATOM 0 HE2 LYS A 49 60.297 -8.031 4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 49 60.383 -9.694 3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 62.314 -8.430 3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 61.403 -8.932 1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 61.320 -7.320 2.239 1.00 0.00 H new ATOM 842 N ASP A 50 55.460 -7.661 -0.045 1.00 0.00 N ATOM 843 CA ASP A 50 55.737 -8.063 -1.454 1.00 0.00 C ATOM 844 C ASP A 50 55.861 -6.828 -2.351 1.00 0.00 C ATOM 845 O ASP A 50 56.694 -6.794 -3.240 1.00 0.00 O ATOM 846 CB ASP A 50 54.603 -8.954 -1.963 1.00 0.00 C ATOM 847 CG ASP A 50 54.467 -10.177 -1.053 1.00 0.00 C ATOM 848 OD1 ASP A 50 53.920 -10.030 0.027 1.00 0.00 O ATOM 849 OD2 ASP A 50 54.914 -11.240 -1.453 1.00 0.00 O ATOM 0 H ASP A 50 54.502 -7.816 0.270 1.00 0.00 H new ATOM 0 HA ASP A 50 56.678 -8.612 -1.483 1.00 0.00 H new ATOM 0 HB2 ASP A 50 53.667 -8.395 -1.981 1.00 0.00 H new ATOM 0 HB3 ASP A 50 54.806 -9.270 -2.986 1.00 0.00 H new ATOM 854 N VAL A 51 55.060 -5.809 -2.132 1.00 0.00 N ATOM 855 CA VAL A 51 55.172 -4.591 -2.990 1.00 0.00 C ATOM 856 C VAL A 51 56.313 -3.709 -2.459 1.00 0.00 C ATOM 857 O VAL A 51 56.857 -2.890 -3.176 1.00 0.00 O ATOM 858 CB VAL A 51 53.840 -3.822 -2.980 1.00 0.00 C ATOM 859 CG1 VAL A 51 53.504 -3.377 -1.554 1.00 0.00 C ATOM 860 CG2 VAL A 51 53.947 -2.595 -3.895 1.00 0.00 C ATOM 0 H VAL A 51 54.344 -5.770 -1.406 1.00 0.00 H new ATOM 0 HA VAL A 51 55.392 -4.878 -4.018 1.00 0.00 H new ATOM 0 HB VAL A 51 53.047 -4.476 -3.344 1.00 0.00 H new ATOM 0 HG11 VAL A 51 52.559 -2.833 -1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 51 53.418 -4.253 -0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 51 54.296 -2.728 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 51 53.002 -2.051 -3.887 1.00 0.00 H new ATOM 0 HG22 VAL A 51 54.744 -1.943 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 51 54.171 -2.918 -4.912 1.00 0.00 H new ATOM 870 N VAL A 52 56.684 -3.880 -1.209 1.00 0.00 N ATOM 871 CA VAL A 52 57.792 -3.069 -0.636 1.00 0.00 C ATOM 872 C VAL A 52 59.133 -3.654 -1.116 1.00 0.00 C ATOM 873 O VAL A 52 60.106 -2.945 -1.282 1.00 0.00 O ATOM 874 CB VAL A 52 57.667 -3.062 0.916 1.00 0.00 C ATOM 875 CG1 VAL A 52 58.533 -4.144 1.588 1.00 0.00 C ATOM 876 CG2 VAL A 52 58.075 -1.683 1.440 1.00 0.00 C ATOM 0 H VAL A 52 56.262 -4.549 -0.566 1.00 0.00 H new ATOM 0 HA VAL A 52 57.740 -2.034 -0.973 1.00 0.00 H new ATOM 0 HB VAL A 52 56.629 -3.283 1.165 1.00 0.00 H new ATOM 0 HG11 VAL A 52 58.406 -4.092 2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 52 58.226 -5.128 1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 52 59.581 -3.979 1.337 1.00 0.00 H new ATOM 0 HG21 VAL A 52 57.991 -1.667 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 52 59.106 -1.475 1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 52 57.419 -0.923 1.014 1.00 0.00 H new ATOM 886 N ARG A 53 59.176 -4.946 -1.340 1.00 0.00 N ATOM 887 CA ARG A 53 60.435 -5.590 -1.811 1.00 0.00 C ATOM 888 C ARG A 53 60.624 -5.301 -3.302 1.00 0.00 C ATOM 889 O ARG A 53 61.694 -4.915 -3.735 1.00 0.00 O ATOM 890 CB ARG A 53 60.348 -7.102 -1.582 1.00 0.00 C ATOM 891 CG ARG A 53 61.753 -7.677 -1.348 1.00 0.00 C ATOM 892 CD ARG A 53 62.173 -8.527 -2.550 1.00 0.00 C ATOM 893 NE ARG A 53 61.577 -9.887 -2.425 1.00 0.00 N ATOM 894 CZ ARG A 53 61.163 -10.519 -3.488 1.00 0.00 C ATOM 895 NH1 ARG A 53 61.989 -11.269 -4.164 1.00 0.00 N ATOM 896 NH2 ARG A 53 59.922 -10.402 -3.874 1.00 0.00 N ATOM 0 H ARG A 53 58.388 -5.581 -1.215 1.00 0.00 H new ATOM 0 HA ARG A 53 61.284 -5.190 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 53 59.712 -7.312 -0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 53 59.888 -7.583 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 53 62.467 -6.867 -1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 53 61.762 -8.283 -0.442 1.00 0.00 H new ATOM 0 HD2 ARG A 53 61.842 -8.056 -3.476 1.00 0.00 H new ATOM 0 HD3 ARG A 53 63.260 -8.597 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 53 61.493 -10.324 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 53 62.959 -11.361 -3.861 1.00 0.00 H new ATOM 0 HH12 ARG A 53 61.665 -11.763 -4.995 1.00 0.00 H new ATOM 0 HH21 ARG A 53 59.276 -9.816 -3.344 1.00 0.00 H new ATOM 0 HH22 ARG A 53 59.598 -10.896 -4.705 1.00 0.00 H new ATOM 910 N VAL A 54 59.589 -5.476 -4.087 1.00 0.00 N ATOM 911 CA VAL A 54 59.701 -5.203 -5.552 1.00 0.00 C ATOM 912 C VAL A 54 59.922 -3.703 -5.764 1.00 0.00 C ATOM 913 O VAL A 54 60.605 -3.291 -6.683 1.00 0.00 O ATOM 914 CB VAL A 54 58.413 -5.642 -6.257 1.00 0.00 C ATOM 915 CG1 VAL A 54 58.561 -5.450 -7.769 1.00 0.00 C ATOM 916 CG2 VAL A 54 58.147 -7.119 -5.959 1.00 0.00 C ATOM 0 H VAL A 54 58.672 -5.796 -3.776 1.00 0.00 H new ATOM 0 HA VAL A 54 60.541 -5.759 -5.968 1.00 0.00 H new ATOM 0 HB VAL A 54 57.581 -5.039 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 54 57.643 -5.763 -8.267 1.00 0.00 H new ATOM 0 HG12 VAL A 54 58.751 -4.399 -7.985 1.00 0.00 H new ATOM 0 HG13 VAL A 54 59.394 -6.051 -8.132 1.00 0.00 H new ATOM 0 HG21 VAL A 54 57.231 -7.432 -6.460 1.00 0.00 H new ATOM 0 HG22 VAL A 54 58.982 -7.719 -6.321 1.00 0.00 H new ATOM 0 HG23 VAL A 54 58.038 -7.259 -4.884 1.00 0.00 H new ATOM 926 N TRP A 55 59.356 -2.889 -4.910 1.00 0.00 N ATOM 927 CA TRP A 55 59.535 -1.414 -5.038 1.00 0.00 C ATOM 928 C TRP A 55 60.970 -1.067 -4.638 1.00 0.00 C ATOM 929 O TRP A 55 61.571 -0.170 -5.201 1.00 0.00 O ATOM 930 CB TRP A 55 58.510 -0.702 -4.131 1.00 0.00 C ATOM 931 CG TRP A 55 58.753 0.780 -4.094 1.00 0.00 C ATOM 932 CD1 TRP A 55 58.126 1.708 -4.866 1.00 0.00 C ATOM 933 CD2 TRP A 55 59.683 1.519 -3.248 1.00 0.00 C ATOM 934 NE1 TRP A 55 58.597 2.956 -4.526 1.00 0.00 N ATOM 935 CE2 TRP A 55 59.572 2.893 -3.546 1.00 0.00 C ATOM 936 CE3 TRP A 55 60.604 1.130 -2.258 1.00 0.00 C ATOM 937 CZ2 TRP A 55 60.354 3.844 -2.887 1.00 0.00 C ATOM 938 CZ3 TRP A 55 61.388 2.081 -1.597 1.00 0.00 C ATOM 939 CH2 TRP A 55 61.268 3.431 -1.912 1.00 0.00 C ATOM 0 H TRP A 55 58.775 -3.186 -4.126 1.00 0.00 H new ATOM 0 HA TRP A 55 59.366 -1.084 -6.063 1.00 0.00 H new ATOM 0 HB2 TRP A 55 57.501 -0.899 -4.494 1.00 0.00 H new ATOM 0 HB3 TRP A 55 58.570 -1.108 -3.121 1.00 0.00 H new ATOM 0 HD1 TRP A 55 57.382 1.500 -5.621 1.00 0.00 H new ATOM 0 HE1 TRP A 55 58.266 3.824 -4.947 1.00 0.00 H new ATOM 0 HE3 TRP A 55 60.707 0.085 -2.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 60.254 4.892 -3.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 62.090 1.766 -0.839 1.00 0.00 H new ATOM 0 HH2 TRP A 55 61.881 4.160 -1.403 1.00 0.00 H new ATOM 950 N PHE A 56 61.534 -1.783 -3.695 1.00 0.00 N ATOM 951 CA PHE A 56 62.942 -1.494 -3.303 1.00 0.00 C ATOM 952 C PHE A 56 63.909 -2.342 -4.138 1.00 0.00 C ATOM 953 O PHE A 56 65.109 -2.196 -4.022 1.00 0.00 O ATOM 954 CB PHE A 56 63.170 -1.757 -1.809 1.00 0.00 C ATOM 955 CG PHE A 56 64.330 -0.902 -1.333 1.00 0.00 C ATOM 956 CD1 PHE A 56 64.328 0.479 -1.576 1.00 0.00 C ATOM 957 CD2 PHE A 56 65.412 -1.485 -0.660 1.00 0.00 C ATOM 958 CE1 PHE A 56 65.395 1.271 -1.153 1.00 0.00 C ATOM 959 CE2 PHE A 56 66.484 -0.687 -0.236 1.00 0.00 C ATOM 960 CZ PHE A 56 66.472 0.692 -0.484 1.00 0.00 C ATOM 0 H PHE A 56 61.084 -2.545 -3.188 1.00 0.00 H new ATOM 0 HA PHE A 56 63.133 -0.438 -3.494 1.00 0.00 H new ATOM 0 HB2 PHE A 56 62.269 -1.520 -1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 56 63.385 -2.812 -1.640 1.00 0.00 H new ATOM 0 HD1 PHE A 56 63.495 0.932 -2.094 1.00 0.00 H new ATOM 0 HD2 PHE A 56 65.420 -2.548 -0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 56 65.387 2.334 -1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 56 67.319 -1.135 0.282 1.00 0.00 H new ATOM 0 HZ PHE A 56 67.298 1.307 -0.157 1.00 0.00 H new ATOM 970 N CYS A 57 63.407 -3.205 -4.998 1.00 0.00 N ATOM 971 CA CYS A 57 64.319 -4.018 -5.853 1.00 0.00 C ATOM 972 C CYS A 57 64.846 -3.106 -6.953 1.00 0.00 C ATOM 973 O CYS A 57 65.998 -3.176 -7.340 1.00 0.00 O ATOM 974 CB CYS A 57 63.554 -5.194 -6.468 1.00 0.00 C ATOM 975 SG CYS A 57 64.723 -6.497 -6.929 1.00 0.00 S ATOM 0 H CYS A 57 62.411 -3.376 -5.139 1.00 0.00 H new ATOM 0 HA CYS A 57 65.141 -4.422 -5.262 1.00 0.00 H new ATOM 0 HB2 CYS A 57 62.825 -5.580 -5.756 1.00 0.00 H new ATOM 0 HB3 CYS A 57 62.998 -4.862 -7.345 1.00 0.00 H new ATOM 0 HG CYS A 57 64.075 -7.497 -7.449 1.00 0.00 H new ATOM 981 N ASN A 58 64.009 -2.223 -7.432 1.00 0.00 N ATOM 982 CA ASN A 58 64.446 -1.261 -8.476 1.00 0.00 C ATOM 983 C ASN A 58 65.167 -0.108 -7.774 1.00 0.00 C ATOM 984 O ASN A 58 66.107 0.462 -8.294 1.00 0.00 O ATOM 985 CB ASN A 58 63.223 -0.724 -9.226 1.00 0.00 C ATOM 986 CG ASN A 58 63.642 -0.201 -10.604 1.00 0.00 C ATOM 987 OD1 ASN A 58 64.736 -0.464 -11.065 1.00 0.00 O ATOM 988 ND2 ASN A 58 62.808 0.533 -11.288 1.00 0.00 N ATOM 0 H ASN A 58 63.036 -2.130 -7.140 1.00 0.00 H new ATOM 0 HA ASN A 58 65.108 -1.747 -9.192 1.00 0.00 H new ATOM 0 HB2 ASN A 58 62.479 -1.513 -9.338 1.00 0.00 H new ATOM 0 HB3 ASN A 58 62.756 0.075 -8.651 1.00 0.00 H new ATOM 0 HD21 ASN A 58 63.074 0.885 -12.208 1.00 0.00 H new ATOM 0 HD22 ASN A 58 61.890 0.755 -10.903 1.00 0.00 H new ATOM 995 N ARG A 59 64.725 0.233 -6.586 1.00 0.00 N ATOM 996 CA ARG A 59 65.372 1.346 -5.826 1.00 0.00 C ATOM 997 C ARG A 59 66.772 0.928 -5.359 1.00 0.00 C ATOM 998 O ARG A 59 67.617 1.770 -5.115 1.00 0.00 O ATOM 999 CB ARG A 59 64.501 1.702 -4.609 1.00 0.00 C ATOM 1000 CG ARG A 59 64.095 3.175 -4.659 1.00 0.00 C ATOM 1001 CD ARG A 59 62.948 3.374 -5.652 1.00 0.00 C ATOM 1002 NE ARG A 59 63.380 2.985 -7.023 1.00 0.00 N ATOM 1003 CZ ARG A 59 63.809 3.896 -7.853 1.00 0.00 C ATOM 1004 NH1 ARG A 59 64.991 4.427 -7.691 1.00 0.00 N ATOM 1005 NH2 ARG A 59 63.051 4.282 -8.842 1.00 0.00 N ATOM 0 H ARG A 59 63.941 -0.214 -6.110 1.00 0.00 H new ATOM 0 HA ARG A 59 65.468 2.216 -6.476 1.00 0.00 H new ATOM 0 HB2 ARG A 59 63.611 1.073 -4.594 1.00 0.00 H new ATOM 0 HB3 ARG A 59 65.050 1.500 -3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 59 63.789 3.509 -3.668 1.00 0.00 H new ATOM 0 HG3 ARG A 59 64.949 3.785 -4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 59 62.088 2.775 -5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 59 62.629 4.416 -5.646 1.00 0.00 H new ATOM 0 HE ARG A 59 63.341 2.008 -7.313 1.00 0.00 H new ATOM 0 HH11 ARG A 59 65.581 4.130 -6.914 1.00 0.00 H new ATOM 0 HH12 ARG A 59 65.324 5.139 -8.341 1.00 0.00 H new ATOM 0 HH21 ARG A 59 62.125 3.872 -8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 59 63.384 4.994 -9.492 1.00 0.00 H new ATOM 1019 N ARG A 60 67.033 -0.354 -5.234 1.00 0.00 N ATOM 1020 CA ARG A 60 68.391 -0.791 -4.783 1.00 0.00 C ATOM 1021 C ARG A 60 69.310 -0.959 -5.999 1.00 0.00 C ATOM 1022 O ARG A 60 70.518 -0.866 -5.887 1.00 0.00 O ATOM 1023 CB ARG A 60 68.295 -2.108 -3.996 1.00 0.00 C ATOM 1024 CG ARG A 60 67.762 -3.234 -4.887 1.00 0.00 C ATOM 1025 CD ARG A 60 67.654 -4.522 -4.065 1.00 0.00 C ATOM 1026 NE ARG A 60 68.891 -5.334 -4.244 1.00 0.00 N ATOM 1027 CZ ARG A 60 69.949 -5.082 -3.521 1.00 0.00 C ATOM 1028 NH1 ARG A 60 70.000 -5.477 -2.277 1.00 0.00 N ATOM 1029 NH2 ARG A 60 70.957 -4.435 -4.040 1.00 0.00 N ATOM 0 H ARG A 60 66.371 -1.107 -5.423 1.00 0.00 H new ATOM 0 HA ARG A 60 68.810 -0.029 -4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 60 69.277 -2.378 -3.609 1.00 0.00 H new ATOM 0 HB3 ARG A 60 67.638 -1.976 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 60 66.786 -2.963 -5.290 1.00 0.00 H new ATOM 0 HG3 ARG A 60 68.427 -3.386 -5.737 1.00 0.00 H new ATOM 0 HD2 ARG A 60 67.514 -4.282 -3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 60 66.782 -5.095 -4.380 1.00 0.00 H new ATOM 0 HE ARG A 60 68.911 -6.087 -4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 60 69.213 -5.983 -1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 60 70.827 -5.280 -1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 60 70.919 -4.126 -5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 60 71.783 -4.239 -3.474 1.00 0.00 H new ATOM 1043 N GLN A 61 68.747 -1.195 -7.160 1.00 0.00 N ATOM 1044 CA GLN A 61 69.589 -1.356 -8.382 1.00 0.00 C ATOM 1045 C GLN A 61 69.379 -0.156 -9.305 1.00 0.00 C ATOM 1046 O GLN A 61 69.151 -0.300 -10.492 1.00 0.00 O ATOM 1047 CB GLN A 61 69.224 -2.661 -9.108 1.00 0.00 C ATOM 1048 CG GLN A 61 67.773 -2.611 -9.607 1.00 0.00 C ATOM 1049 CD GLN A 61 67.202 -4.029 -9.670 1.00 0.00 C ATOM 1050 OE1 GLN A 61 67.675 -4.919 -8.992 1.00 0.00 O ATOM 1051 NE2 GLN A 61 66.197 -4.278 -10.463 1.00 0.00 N ATOM 0 H GLN A 61 67.742 -1.283 -7.312 1.00 0.00 H new ATOM 0 HA GLN A 61 70.639 -1.405 -8.094 1.00 0.00 H new ATOM 0 HB2 GLN A 61 69.899 -2.817 -9.950 1.00 0.00 H new ATOM 0 HB3 GLN A 61 69.354 -3.508 -8.434 1.00 0.00 H new ATOM 0 HG2 GLN A 61 67.170 -1.995 -8.940 1.00 0.00 H new ATOM 0 HG3 GLN A 61 67.733 -2.148 -10.593 1.00 0.00 H new ATOM 0 HE21 GLN A 61 65.799 -3.531 -11.032 1.00 0.00 H new ATOM 0 HE22 GLN A 61 65.808 -5.220 -10.514 1.00 0.00 H new