USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 108 ASN : amide:sc= -1.35 K(o=-3.2,f=-1) USER MOD Set 1.2: A 112 GLN : amide:sc= -1.9 K(o=-3.2,f=-1) USER MOD Set 2.1: A 88 TYR OH : rot 180:sc= 0.805 USER MOD Set 2.2: A 92 LYS NZ :NH3+ -178:sc= 0.919 (180deg=0) USER MOD Set 3.1: A 57 HIS : no HD1:sc= 0 X(o=1.2,f=1) USER MOD Set 3.2: A 110 TYR OH : rot 59:sc= 1.21 USER MOD Single : A 51 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.15) USER MOD Single : A 53 TYR OH : rot -83:sc= 0.015 USER MOD Single : A 56 GLN : amide:sc= 0.318 X(o=0.32,f=0) USER MOD Single : A 75 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0158) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 86 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 87 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 ASN : amide:sc= 0.324 X(o=0.32,f=-0.051) USER MOD Single : A 101 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 104 ASN : amide:sc= 1.03 K(o=1,f=-3.8!) USER MOD Single : A 109 LYS NZ :NH3+ 177:sc= 0.524 (180deg=0.519) USER MOD Single : A 115 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 393 N VAL A 50 1.049 9.872 -1.512 1.00 32.20 N ATOM 394 CA VAL A 50 2.490 9.745 -1.366 1.00 72.24 C ATOM 395 C VAL A 50 2.936 8.352 -1.819 1.00 65.33 C ATOM 396 O VAL A 50 3.842 8.188 -2.655 1.00 42.13 O ATOM 397 CB VAL A 50 2.876 10.109 0.084 1.00 42.42 C ATOM 398 CG1 VAL A 50 4.303 9.707 0.439 1.00 22.40 C ATOM 399 CG2 VAL A 50 2.740 11.623 0.309 1.00 4.40 C ATOM 0 HA VAL A 50 3.025 10.442 -2.011 1.00 72.24 H new ATOM 0 HB VAL A 50 2.192 9.553 0.725 1.00 42.42 H new ATOM 0 HG11 VAL A 50 4.515 9.989 1.470 1.00 22.40 H new ATOM 0 HG12 VAL A 50 4.416 8.629 0.327 1.00 22.40 H new ATOM 0 HG13 VAL A 50 5.001 10.215 -0.227 1.00 22.40 H new ATOM 0 HG21 VAL A 50 3.015 11.864 1.336 1.00 4.40 H new ATOM 0 HG22 VAL A 50 3.399 12.154 -0.378 1.00 4.40 H new ATOM 0 HG23 VAL A 50 1.709 11.926 0.129 1.00 4.40 H new ATOM 409 N ASN A 51 2.278 7.337 -1.271 1.00 33.14 N ATOM 410 CA ASN A 51 2.658 5.976 -1.575 1.00 65.44 C ATOM 411 C ASN A 51 2.434 5.665 -3.054 1.00 24.40 C ATOM 412 O ASN A 51 3.152 4.823 -3.564 1.00 42.54 O ATOM 413 CB ASN A 51 1.911 4.997 -0.666 1.00 42.52 C ATOM 414 CG ASN A 51 2.084 3.565 -1.152 1.00 10.51 C ATOM 415 OD1 ASN A 51 3.056 2.889 -0.818 1.00 32.42 O ATOM 416 ND2 ASN A 51 1.133 3.085 -1.933 1.00 4.42 N ATOM 0 H ASN A 51 1.494 7.434 -0.626 1.00 33.14 H new ATOM 0 HA ASN A 51 3.724 5.859 -1.380 1.00 65.44 H new ATOM 0 HB2 ASN A 51 2.283 5.086 0.355 1.00 42.52 H new ATOM 0 HB3 ASN A 51 0.852 5.252 -0.643 1.00 42.52 H new ATOM 0 HD21 ASN A 51 1.192 2.127 -2.278 1.00 4.42 H new ATOM 0 HD22 ASN A 51 0.340 3.672 -2.191 1.00 4.42 H new ATOM 423 N GLU A 52 1.545 6.359 -3.778 1.00 4.42 N ATOM 424 CA GLU A 52 1.412 6.157 -5.223 1.00 1.42 C ATOM 425 C GLU A 52 2.774 6.251 -5.910 1.00 52.33 C ATOM 426 O GLU A 52 3.181 5.287 -6.562 1.00 30.41 O ATOM 427 CB GLU A 52 0.449 7.144 -5.892 1.00 22.20 C ATOM 428 CG GLU A 52 -1.033 6.818 -5.687 1.00 22.20 C ATOM 429 CD GLU A 52 -1.901 7.521 -6.730 1.00 41.32 C ATOM 430 OE1 GLU A 52 -1.672 8.710 -7.055 1.00 43.51 O1- ATOM 431 OE2 GLU A 52 -2.816 6.880 -7.291 1.00 5.53 O ATOM 0 H GLU A 52 0.913 7.059 -3.389 1.00 4.42 H new ATOM 0 HA GLU A 52 0.993 5.158 -5.342 1.00 1.42 H new ATOM 0 HB2 GLU A 52 0.646 8.144 -5.505 1.00 22.20 H new ATOM 0 HB3 GLU A 52 0.659 7.169 -6.961 1.00 22.20 H new ATOM 0 HG2 GLU A 52 -1.184 5.740 -5.751 1.00 22.20 H new ATOM 0 HG3 GLU A 52 -1.341 7.124 -4.687 1.00 22.20 H new ATOM 438 N TYR A 53 3.499 7.368 -5.765 1.00 5.40 N ATOM 439 CA TYR A 53 4.844 7.430 -6.297 1.00 22.03 C ATOM 440 C TYR A 53 5.810 6.491 -5.594 1.00 44.34 C ATOM 441 O TYR A 53 6.655 5.902 -6.278 1.00 13.43 O ATOM 442 CB TYR A 53 5.384 8.858 -6.363 1.00 3.11 C ATOM 443 CG TYR A 53 4.770 9.885 -5.442 1.00 63.13 C ATOM 444 CD1 TYR A 53 3.611 10.551 -5.869 1.00 3.13 C ATOM 445 CD2 TYR A 53 5.350 10.205 -4.202 1.00 14.54 C ATOM 446 CE1 TYR A 53 3.016 11.527 -5.061 1.00 14.11 C ATOM 447 CE2 TYR A 53 4.787 11.217 -3.408 1.00 21.10 C ATOM 448 CZ TYR A 53 3.599 11.865 -3.825 1.00 64.43 C ATOM 449 OH TYR A 53 3.072 12.863 -3.061 1.00 13.43 O ATOM 0 H TYR A 53 3.178 8.214 -5.295 1.00 5.40 H new ATOM 0 HA TYR A 53 4.766 7.073 -7.324 1.00 22.03 H new ATOM 0 HB2 TYR A 53 6.454 8.821 -6.158 1.00 3.11 H new ATOM 0 HB3 TYR A 53 5.267 9.214 -7.387 1.00 3.11 H new ATOM 0 HD1 TYR A 53 3.175 10.309 -6.827 1.00 3.13 H new ATOM 0 HD2 TYR A 53 6.226 9.674 -3.861 1.00 14.54 H new ATOM 0 HE1 TYR A 53 2.111 12.020 -5.385 1.00 14.11 H new ATOM 0 HE2 TYR A 53 5.260 11.501 -2.480 1.00 21.10 H new ATOM 0 HH TYR A 53 3.409 13.728 -3.375 1.00 13.43 H new ATOM 459 N LEU A 54 5.738 6.361 -4.264 1.00 14.31 N ATOM 460 CA LEU A 54 6.747 5.533 -3.586 1.00 43.24 C ATOM 461 C LEU A 54 6.633 4.045 -3.926 1.00 3.50 C ATOM 462 O LEU A 54 7.636 3.332 -3.863 1.00 1.41 O ATOM 463 CB LEU A 54 6.743 5.781 -2.072 1.00 51.15 C ATOM 464 CG LEU A 54 7.045 7.254 -1.700 1.00 3.43 C ATOM 465 CD1 LEU A 54 7.302 7.445 -0.204 1.00 23.13 C ATOM 466 CD2 LEU A 54 8.246 7.790 -2.485 1.00 14.22 C ATOM 0 H LEU A 54 5.035 6.790 -3.662 1.00 14.31 H new ATOM 0 HA LEU A 54 7.717 5.848 -3.972 1.00 43.24 H new ATOM 0 HB2 LEU A 54 5.771 5.501 -1.666 1.00 51.15 H new ATOM 0 HB3 LEU A 54 7.483 5.134 -1.601 1.00 51.15 H new ATOM 0 HG LEU A 54 6.150 7.817 -1.966 1.00 3.43 H new ATOM 0 HD11 LEU A 54 7.508 8.496 -0.001 1.00 23.13 H new ATOM 0 HD12 LEU A 54 6.423 7.133 0.359 1.00 23.13 H new ATOM 0 HD13 LEU A 54 8.159 6.843 0.098 1.00 23.13 H new ATOM 0 HD21 LEU A 54 8.433 8.826 -2.202 1.00 14.22 H new ATOM 0 HD22 LEU A 54 9.126 7.188 -2.260 1.00 14.22 H new ATOM 0 HD23 LEU A 54 8.035 7.738 -3.553 1.00 14.22 H new ATOM 478 N ALA A 55 5.454 3.593 -4.335 1.00 10.30 N ATOM 479 CA ALA A 55 5.164 2.216 -4.707 1.00 1.32 C ATOM 480 C ALA A 55 5.354 2.013 -6.208 1.00 13.32 C ATOM 481 O ALA A 55 5.767 0.931 -6.633 1.00 4.21 O ATOM 482 CB ALA A 55 3.738 1.869 -4.281 1.00 11.22 C ATOM 0 H ALA A 55 4.640 4.202 -4.420 1.00 10.30 H new ATOM 0 HA ALA A 55 5.858 1.549 -4.196 1.00 1.32 H new ATOM 0 HB1 ALA A 55 3.516 0.838 -4.558 1.00 11.22 H new ATOM 0 HB2 ALA A 55 3.643 1.983 -3.201 1.00 11.22 H new ATOM 0 HB3 ALA A 55 3.036 2.538 -4.780 1.00 11.22 H new ATOM 488 N GLN A 56 5.118 3.048 -7.023 1.00 41.44 N ATOM 489 CA GLN A 56 5.501 3.023 -8.426 1.00 41.34 C ATOM 490 C GLN A 56 7.000 2.780 -8.536 1.00 62.24 C ATOM 491 O GLN A 56 7.429 1.854 -9.224 1.00 44.23 O ATOM 492 CB GLN A 56 5.156 4.345 -9.130 1.00 51.44 C ATOM 493 CG GLN A 56 4.298 4.115 -10.370 1.00 4.50 C ATOM 494 CD GLN A 56 2.820 3.786 -10.097 1.00 73.15 C ATOM 495 OE1 GLN A 56 2.182 3.076 -10.872 1.00 43.43 O ATOM 496 NE2 GLN A 56 2.220 4.236 -9.010 1.00 23.21 N ATOM 0 H GLN A 56 4.662 3.911 -6.727 1.00 41.44 H new ATOM 0 HA GLN A 56 4.946 2.221 -8.912 1.00 41.34 H new ATOM 0 HB2 GLN A 56 4.627 4.999 -8.437 1.00 51.44 H new ATOM 0 HB3 GLN A 56 6.075 4.858 -9.413 1.00 51.44 H new ATOM 0 HG2 GLN A 56 4.345 5.007 -10.994 1.00 4.50 H new ATOM 0 HG3 GLN A 56 4.734 3.299 -10.947 1.00 4.50 H new ATOM 0 HE21 GLN A 56 2.730 4.827 -8.353 1.00 23.21 H new ATOM 0 HE22 GLN A 56 1.246 3.993 -8.827 1.00 23.21 H new ATOM 505 N HIS A 57 7.792 3.614 -7.858 1.00 53.24 N ATOM 506 CA HIS A 57 9.226 3.686 -8.071 1.00 14.43 C ATOM 507 C HIS A 57 9.976 2.734 -7.130 1.00 64.03 C ATOM 508 O HIS A 57 11.205 2.762 -7.077 1.00 4.11 O ATOM 509 CB HIS A 57 9.688 5.146 -7.975 1.00 52.24 C ATOM 510 CG HIS A 57 9.312 5.918 -9.217 1.00 71.33 C ATOM 511 ND1 HIS A 57 8.168 6.659 -9.416 1.00 41.33 N ATOM 512 CD2 HIS A 57 10.018 5.921 -10.393 1.00 34.44 C ATOM 513 CE1 HIS A 57 8.199 7.115 -10.678 1.00 63.24 C ATOM 514 NE2 HIS A 57 9.294 6.677 -11.323 1.00 72.32 N ATOM 0 H HIS A 57 7.448 4.258 -7.145 1.00 53.24 H new ATOM 0 HA HIS A 57 9.468 3.342 -9.077 1.00 14.43 H new ATOM 0 HB2 HIS A 57 9.238 5.616 -7.101 1.00 52.24 H new ATOM 0 HB3 HIS A 57 10.768 5.180 -7.835 1.00 52.24 H new ATOM 0 HD2 HIS A 57 10.963 5.429 -10.570 1.00 34.44 H new ATOM 0 HE1 HIS A 57 7.444 7.750 -11.117 1.00 63.24 H new ATOM 0 HE2 HIS A 57 9.547 6.859 -12.294 1.00 72.32 H new ATOM 522 N ASP A 58 9.253 1.867 -6.412 1.00 22.20 N ATOM 523 CA ASP A 58 9.778 0.877 -5.472 1.00 62.32 C ATOM 524 C ASP A 58 10.946 0.084 -6.064 1.00 61.45 C ATOM 525 O ASP A 58 11.917 -0.178 -5.362 1.00 74.33 O ATOM 526 CB ASP A 58 8.640 -0.062 -5.054 1.00 43.42 C ATOM 527 CG ASP A 58 9.122 -1.350 -4.377 1.00 34.30 C ATOM 528 OD1 ASP A 58 9.419 -1.324 -3.163 1.00 51.24 O ATOM 529 OD2 ASP A 58 9.131 -2.421 -5.037 1.00 23.04 O1- ATOM 0 H ASP A 58 8.235 1.838 -6.476 1.00 22.20 H new ATOM 0 HA ASP A 58 10.168 1.400 -4.599 1.00 62.32 H new ATOM 0 HB2 ASP A 58 7.974 0.469 -4.373 1.00 43.42 H new ATOM 0 HB3 ASP A 58 8.053 -0.323 -5.935 1.00 43.42 H new ATOM 534 N GLY A 59 10.892 -0.242 -7.358 1.00 11.10 N ATOM 535 CA GLY A 59 11.970 -0.903 -8.079 1.00 71.34 C ATOM 536 C GLY A 59 13.274 -0.113 -8.046 1.00 70.25 C ATOM 537 O GLY A 59 14.313 -0.676 -7.698 1.00 1.30 O ATOM 0 H GLY A 59 10.078 -0.047 -7.941 1.00 11.10 H new ATOM 0 HA2 GLY A 59 12.137 -1.890 -7.648 1.00 71.34 H new ATOM 0 HA3 GLY A 59 11.668 -1.055 -9.115 1.00 71.34 H new ATOM 541 N GLU A 60 13.248 1.174 -8.414 1.00 62.42 N ATOM 542 CA GLU A 60 14.472 1.970 -8.452 1.00 65.43 C ATOM 543 C GLU A 60 14.961 2.258 -7.026 1.00 14.20 C ATOM 544 O GLU A 60 16.167 2.310 -6.799 1.00 43.44 O ATOM 545 CB GLU A 60 14.315 3.245 -9.304 1.00 45.55 C ATOM 546 CG GLU A 60 13.963 4.481 -8.480 1.00 32.42 C ATOM 547 CD GLU A 60 13.730 5.738 -9.307 1.00 50.32 C ATOM 548 OE1 GLU A 60 14.507 6.002 -10.252 1.00 10.41 O ATOM 549 OE2 GLU A 60 12.796 6.494 -8.971 1.00 72.31 O1- ATOM 0 H GLU A 60 12.403 1.677 -8.685 1.00 62.42 H new ATOM 0 HA GLU A 60 15.244 1.386 -8.952 1.00 65.43 H new ATOM 0 HB2 GLU A 60 15.243 3.429 -9.845 1.00 45.55 H new ATOM 0 HB3 GLU A 60 13.538 3.081 -10.051 1.00 45.55 H new ATOM 0 HG2 GLU A 60 13.066 4.272 -7.897 1.00 32.42 H new ATOM 0 HG3 GLU A 60 14.767 4.671 -7.770 1.00 32.42 H new ATOM 556 N ILE A 61 14.037 2.442 -6.078 1.00 64.13 N ATOM 557 CA ILE A 61 14.328 2.628 -4.661 1.00 71.14 C ATOM 558 C ILE A 61 15.104 1.403 -4.177 1.00 5.32 C ATOM 559 O ILE A 61 16.223 1.544 -3.681 1.00 12.11 O ATOM 560 CB ILE A 61 13.024 2.874 -3.859 1.00 23.11 C ATOM 561 CG1 ILE A 61 12.384 4.230 -4.242 1.00 45.23 C ATOM 562 CG2 ILE A 61 13.299 2.839 -2.344 1.00 50.33 C ATOM 563 CD1 ILE A 61 10.941 4.411 -3.757 1.00 54.12 C ATOM 0 H ILE A 61 13.039 2.466 -6.286 1.00 64.13 H new ATOM 0 HA ILE A 61 14.942 3.515 -4.502 1.00 71.14 H new ATOM 0 HB ILE A 61 12.327 2.075 -4.111 1.00 23.11 H new ATOM 0 HG12 ILE A 61 12.995 5.034 -3.833 1.00 45.23 H new ATOM 0 HG13 ILE A 61 12.405 4.334 -5.327 1.00 45.23 H new ATOM 0 HG21 ILE A 61 12.370 3.014 -1.801 1.00 50.33 H new ATOM 0 HG22 ILE A 61 13.701 1.864 -2.070 1.00 50.33 H new ATOM 0 HG23 ILE A 61 14.021 3.614 -2.087 1.00 50.33 H new ATOM 0 HD11 ILE A 61 10.572 5.388 -4.069 1.00 54.12 H new ATOM 0 HD12 ILE A 61 10.312 3.631 -4.187 1.00 54.12 H new ATOM 0 HD13 ILE A 61 10.911 4.343 -2.670 1.00 54.12 H new ATOM 575 N ARG A 62 14.523 0.207 -4.324 1.00 61.01 N ATOM 576 CA ARG A 62 15.121 -1.040 -3.867 1.00 5.34 C ATOM 577 C ARG A 62 16.490 -1.226 -4.502 1.00 30.44 C ATOM 578 O ARG A 62 17.421 -1.617 -3.800 1.00 24.13 O ATOM 579 CB ARG A 62 14.207 -2.222 -4.228 1.00 2.34 C ATOM 580 CG ARG A 62 14.561 -3.476 -3.414 1.00 10.22 C ATOM 581 CD ARG A 62 14.164 -4.767 -4.134 1.00 62.35 C ATOM 582 NE ARG A 62 15.122 -5.106 -5.202 1.00 53.15 N ATOM 583 CZ ARG A 62 14.998 -4.891 -6.517 1.00 24.40 C ATOM 584 NH1 ARG A 62 13.889 -4.378 -7.041 1.00 45.52 N1+ ATOM 585 NH2 ARG A 62 16.017 -5.194 -7.305 1.00 13.12 N ATOM 0 H ARG A 62 13.614 0.083 -4.770 1.00 61.01 H new ATOM 0 HA ARG A 62 15.238 -1.001 -2.784 1.00 5.34 H new ATOM 0 HB2 ARG A 62 13.168 -1.949 -4.044 1.00 2.34 H new ATOM 0 HB3 ARG A 62 14.296 -2.440 -5.292 1.00 2.34 H new ATOM 0 HG2 ARG A 62 15.633 -3.488 -3.216 1.00 10.22 H new ATOM 0 HG3 ARG A 62 14.059 -3.433 -2.447 1.00 10.22 H new ATOM 0 HD2 ARG A 62 14.114 -5.585 -3.415 1.00 62.35 H new ATOM 0 HD3 ARG A 62 13.167 -4.656 -4.560 1.00 62.35 H new ATOM 0 HE ARG A 62 15.985 -5.560 -4.902 1.00 53.15 H new ATOM 0 HH11 ARG A 62 13.103 -4.137 -6.437 1.00 45.52 H new ATOM 0 HH12 ARG A 62 13.824 -4.225 -8.047 1.00 45.52 H new ATOM 0 HH21 ARG A 62 16.872 -5.582 -6.907 1.00 13.12 H new ATOM 0 HH22 ARG A 62 15.947 -5.040 -8.311 1.00 13.12 H new ATOM 599 N ALA A 63 16.598 -0.975 -5.807 1.00 14.21 N ATOM 600 CA ALA A 63 17.835 -1.112 -6.548 1.00 22.23 C ATOM 601 C ALA A 63 18.902 -0.183 -5.970 1.00 10.20 C ATOM 602 O ALA A 63 19.994 -0.663 -5.657 1.00 63.03 O ATOM 603 CB ALA A 63 17.583 -0.833 -8.031 1.00 72.02 C ATOM 0 H ALA A 63 15.812 -0.667 -6.380 1.00 14.21 H new ATOM 0 HA ALA A 63 18.205 -2.133 -6.456 1.00 22.23 H new ATOM 0 HB1 ALA A 63 18.516 -0.937 -8.585 1.00 72.02 H new ATOM 0 HB2 ALA A 63 16.852 -1.544 -8.416 1.00 72.02 H new ATOM 0 HB3 ALA A 63 17.201 0.181 -8.151 1.00 72.02 H new ATOM 609 N GLU A 64 18.604 1.116 -5.817 1.00 31.20 N ATOM 610 CA GLU A 64 19.598 2.091 -5.378 1.00 64.13 C ATOM 611 C GLU A 64 20.041 1.749 -3.955 1.00 44.12 C ATOM 612 O GLU A 64 21.234 1.747 -3.656 1.00 63.22 O ATOM 613 CB GLU A 64 19.055 3.537 -5.430 1.00 71.02 C ATOM 614 CG GLU A 64 20.246 4.528 -5.377 1.00 3.35 C ATOM 615 CD GLU A 64 19.960 5.928 -4.814 1.00 45.51 C ATOM 616 OE1 GLU A 64 19.231 6.725 -5.452 1.00 74.04 O1- ATOM 617 OE2 GLU A 64 20.582 6.280 -3.780 1.00 42.13 O ATOM 0 H GLU A 64 17.680 1.510 -5.993 1.00 31.20 H new ATOM 0 HA GLU A 64 20.447 2.041 -6.060 1.00 64.13 H new ATOM 0 HB2 GLU A 64 18.479 3.690 -6.343 1.00 71.02 H new ATOM 0 HB3 GLU A 64 18.380 3.715 -4.593 1.00 71.02 H new ATOM 0 HG2 GLU A 64 21.037 4.076 -4.778 1.00 3.35 H new ATOM 0 HG3 GLU A 64 20.638 4.642 -6.388 1.00 3.35 H new ATOM 624 N ALA A 65 19.075 1.448 -3.088 1.00 50.23 N ATOM 625 CA ALA A 65 19.299 1.120 -1.699 1.00 64.31 C ATOM 626 C ALA A 65 20.170 -0.119 -1.559 1.00 70.43 C ATOM 627 O ALA A 65 21.148 -0.110 -0.816 1.00 10.44 O ATOM 628 CB ALA A 65 17.946 0.892 -1.037 1.00 31.43 C ATOM 0 H ALA A 65 18.089 1.428 -3.350 1.00 50.23 H new ATOM 0 HA ALA A 65 19.824 1.943 -1.214 1.00 64.31 H new ATOM 0 HB1 ALA A 65 18.093 0.643 0.014 1.00 31.43 H new ATOM 0 HB2 ALA A 65 17.346 1.798 -1.115 1.00 31.43 H new ATOM 0 HB3 ALA A 65 17.430 0.071 -1.536 1.00 31.43 H new ATOM 634 N ALA A 66 19.822 -1.201 -2.257 1.00 1.42 N ATOM 635 CA ALA A 66 20.591 -2.430 -2.198 1.00 62.43 C ATOM 636 C ALA A 66 21.976 -2.258 -2.829 1.00 4.32 C ATOM 637 O ALA A 66 22.893 -2.982 -2.437 1.00 64.30 O ATOM 638 CB ALA A 66 19.809 -3.557 -2.868 1.00 73.03 C ATOM 0 H ALA A 66 19.008 -1.244 -2.870 1.00 1.42 H new ATOM 0 HA ALA A 66 20.753 -2.689 -1.152 1.00 62.43 H new ATOM 0 HB1 ALA A 66 20.389 -4.479 -2.822 1.00 73.03 H new ATOM 0 HB2 ALA A 66 18.860 -3.699 -2.351 1.00 73.03 H new ATOM 0 HB3 ALA A 66 19.619 -3.299 -3.910 1.00 73.03 H new ATOM 644 N ALA A 67 22.129 -1.324 -3.777 1.00 32.42 N ATOM 645 CA ALA A 67 23.393 -1.024 -4.436 1.00 71.12 C ATOM 646 C ALA A 67 24.380 -0.248 -3.558 1.00 44.12 C ATOM 647 O ALA A 67 25.546 -0.114 -3.963 1.00 23.35 O ATOM 648 CB ALA A 67 23.124 -0.240 -5.729 1.00 52.42 C ATOM 0 H ALA A 67 21.356 -0.747 -4.110 1.00 32.42 H new ATOM 0 HA ALA A 67 23.864 -1.983 -4.653 1.00 71.12 H new ATOM 0 HB1 ALA A 67 24.070 -0.016 -6.222 1.00 52.42 H new ATOM 0 HB2 ALA A 67 22.501 -0.838 -6.394 1.00 52.42 H new ATOM 0 HB3 ALA A 67 22.610 0.691 -5.490 1.00 52.42 H new ATOM 654 N ASP A 68 23.947 0.256 -2.393 1.00 12.34 N ATOM 655 CA ASP A 68 24.786 1.065 -1.512 1.00 73.30 C ATOM 656 C ASP A 68 26.063 0.290 -1.197 1.00 11.51 C ATOM 657 O ASP A 68 25.974 -0.913 -0.926 1.00 23.05 O ATOM 658 CB ASP A 68 24.080 1.331 -0.168 1.00 54.12 C ATOM 659 CG ASP A 68 23.444 2.705 -0.001 1.00 30.23 C ATOM 660 OD1 ASP A 68 23.142 3.402 -0.998 1.00 1.33 O ATOM 661 OD2 ASP A 68 23.313 3.124 1.174 1.00 61.32 O1- ATOM 0 H ASP A 68 23.002 0.111 -2.039 1.00 12.34 H new ATOM 0 HA ASP A 68 24.994 2.009 -2.017 1.00 73.30 H new ATOM 0 HB2 ASP A 68 23.305 0.576 -0.033 1.00 54.12 H new ATOM 0 HB3 ASP A 68 24.805 1.190 0.633 1.00 54.12 H new ATOM 666 N PRO A 69 27.223 0.958 -1.075 1.00 10.12 N ATOM 667 CA PRO A 69 28.488 0.284 -0.829 1.00 41.31 C ATOM 668 C PRO A 69 28.438 -0.503 0.479 1.00 30.34 C ATOM 669 O PRO A 69 28.958 -1.618 0.550 1.00 42.10 O ATOM 670 CB PRO A 69 29.557 1.380 -0.824 1.00 70.41 C ATOM 671 CG PRO A 69 28.783 2.667 -0.547 1.00 24.34 C ATOM 672 CD PRO A 69 27.421 2.394 -1.179 1.00 11.42 C ATOM 0 HA PRO A 69 28.715 -0.455 -1.597 1.00 41.31 H new ATOM 0 HB2 PRO A 69 30.310 1.197 -0.057 1.00 70.41 H new ATOM 0 HB3 PRO A 69 30.080 1.429 -1.779 1.00 70.41 H new ATOM 0 HG2 PRO A 69 28.699 2.865 0.522 1.00 24.34 H new ATOM 0 HG3 PRO A 69 29.269 3.534 -0.995 1.00 24.34 H new ATOM 0 HD2 PRO A 69 26.632 2.937 -0.659 1.00 11.42 H new ATOM 0 HD3 PRO A 69 27.399 2.718 -2.219 1.00 11.42 H new ATOM 680 N ALA A 70 27.767 0.053 1.485 1.00 21.33 N ATOM 681 CA ALA A 70 27.614 -0.559 2.789 1.00 51.43 C ATOM 682 C ALA A 70 26.646 -1.743 2.745 1.00 1.43 C ATOM 683 O ALA A 70 26.843 -2.702 3.480 1.00 24.34 O ATOM 684 CB ALA A 70 27.121 0.499 3.774 1.00 21.41 C ATOM 0 H ALA A 70 27.307 0.960 1.408 1.00 21.33 H new ATOM 0 HA ALA A 70 28.580 -0.947 3.112 1.00 51.43 H new ATOM 0 HB1 ALA A 70 27.002 0.050 4.760 1.00 21.41 H new ATOM 0 HB2 ALA A 70 27.847 1.310 3.830 1.00 21.41 H new ATOM 0 HB3 ALA A 70 26.162 0.892 3.436 1.00 21.41 H new ATOM 690 N VAL A 71 25.605 -1.708 1.908 1.00 63.41 N ATOM 691 CA VAL A 71 24.599 -2.766 1.871 1.00 51.21 C ATOM 692 C VAL A 71 25.124 -3.942 1.042 1.00 43.50 C ATOM 693 O VAL A 71 24.883 -5.093 1.415 1.00 11.21 O ATOM 694 CB VAL A 71 23.257 -2.216 1.348 1.00 24.44 C ATOM 695 CG1 VAL A 71 22.143 -3.278 1.381 1.00 72.00 C ATOM 696 CG2 VAL A 71 22.761 -1.048 2.218 1.00 45.12 C ATOM 0 H VAL A 71 25.439 -0.952 1.244 1.00 63.41 H new ATOM 0 HA VAL A 71 24.409 -3.135 2.879 1.00 51.21 H new ATOM 0 HB VAL A 71 23.451 -1.898 0.324 1.00 24.44 H new ATOM 0 HG11 VAL A 71 21.216 -2.845 1.004 1.00 72.00 H new ATOM 0 HG12 VAL A 71 22.429 -4.125 0.757 1.00 72.00 H new ATOM 0 HG13 VAL A 71 21.994 -3.617 2.406 1.00 72.00 H new ATOM 0 HG21 VAL A 71 21.813 -0.680 1.826 1.00 45.12 H new ATOM 0 HG22 VAL A 71 22.621 -1.392 3.243 1.00 45.12 H new ATOM 0 HG23 VAL A 71 23.497 -0.244 2.202 1.00 45.12 H new ATOM 706 N VAL A 72 25.857 -3.701 -0.053 1.00 25.25 N ATOM 707 CA VAL A 72 26.535 -4.779 -0.769 1.00 23.12 C ATOM 708 C VAL A 72 27.624 -5.395 0.107 1.00 44.41 C ATOM 709 O VAL A 72 27.779 -6.618 0.128 1.00 10.41 O ATOM 710 CB VAL A 72 27.094 -4.320 -2.128 1.00 5.42 C ATOM 711 CG1 VAL A 72 25.979 -3.784 -3.036 1.00 73.23 C ATOM 712 CG2 VAL A 72 28.206 -3.270 -2.086 1.00 50.53 C ATOM 0 H VAL A 72 25.993 -2.774 -0.457 1.00 25.25 H new ATOM 0 HA VAL A 72 25.793 -5.546 -0.988 1.00 23.12 H new ATOM 0 HB VAL A 72 27.543 -5.232 -2.522 1.00 5.42 H new ATOM 0 HG11 VAL A 72 26.405 -3.468 -3.988 1.00 73.23 H new ATOM 0 HG12 VAL A 72 25.243 -4.569 -3.211 1.00 73.23 H new ATOM 0 HG13 VAL A 72 25.495 -2.934 -2.555 1.00 73.23 H new ATOM 0 HG21 VAL A 72 28.517 -3.028 -3.102 1.00 50.53 H new ATOM 0 HG22 VAL A 72 27.838 -2.369 -1.595 1.00 50.53 H new ATOM 0 HG23 VAL A 72 29.057 -3.664 -1.531 1.00 50.53 H new ATOM 722 N ALA A 73 28.378 -4.549 0.815 1.00 32.02 N ATOM 723 CA ALA A 73 29.412 -4.986 1.747 1.00 52.53 C ATOM 724 C ALA A 73 28.811 -5.889 2.815 1.00 44.41 C ATOM 725 O ALA A 73 29.294 -7.009 3.000 1.00 10.45 O ATOM 726 CB ALA A 73 30.124 -3.792 2.378 1.00 11.15 C ATOM 0 H ALA A 73 28.284 -3.535 0.754 1.00 32.02 H new ATOM 0 HA ALA A 73 30.156 -5.556 1.191 1.00 52.53 H new ATOM 0 HB1 ALA A 73 30.889 -4.148 3.068 1.00 11.15 H new ATOM 0 HB2 ALA A 73 30.591 -3.192 1.597 1.00 11.15 H new ATOM 0 HB3 ALA A 73 29.401 -3.183 2.921 1.00 11.15 H new ATOM 732 N ALA A 74 27.746 -5.406 3.462 1.00 11.53 N ATOM 733 CA ALA A 74 27.043 -6.110 4.513 1.00 4.53 C ATOM 734 C ALA A 74 26.565 -7.464 4.006 1.00 1.11 C ATOM 735 O ALA A 74 26.980 -8.484 4.547 1.00 45.20 O ATOM 736 CB ALA A 74 25.884 -5.266 5.063 1.00 65.40 C ATOM 0 H ALA A 74 27.347 -4.490 3.256 1.00 11.53 H new ATOM 0 HA ALA A 74 27.731 -6.283 5.340 1.00 4.53 H new ATOM 0 HB1 ALA A 74 25.373 -5.819 5.851 1.00 65.40 H new ATOM 0 HB2 ALA A 74 26.274 -4.333 5.469 1.00 65.40 H new ATOM 0 HB3 ALA A 74 25.181 -5.046 4.260 1.00 65.40 H new ATOM 742 N LYS A 75 25.726 -7.482 2.964 1.00 71.24 N ATOM 743 CA LYS A 75 25.139 -8.701 2.410 1.00 41.30 C ATOM 744 C LYS A 75 26.214 -9.743 2.104 1.00 23.02 C ATOM 745 O LYS A 75 26.087 -10.883 2.548 1.00 62.34 O ATOM 746 CB LYS A 75 24.296 -8.332 1.179 1.00 1.44 C ATOM 747 CG LYS A 75 23.684 -9.546 0.457 1.00 52.22 C ATOM 748 CD LYS A 75 22.188 -9.358 0.157 1.00 43.42 C ATOM 749 CE LYS A 75 21.714 -10.282 -0.973 1.00 44.34 C ATOM 750 NZ LYS A 75 22.151 -9.809 -2.303 1.00 14.31 N1+ ATOM 0 H LYS A 75 25.433 -6.635 2.476 1.00 71.24 H new ATOM 0 HA LYS A 75 24.481 -9.164 3.145 1.00 41.30 H new ATOM 0 HB2 LYS A 75 23.493 -7.662 1.488 1.00 1.44 H new ATOM 0 HB3 LYS A 75 24.919 -7.780 0.476 1.00 1.44 H new ATOM 0 HG2 LYS A 75 24.220 -9.718 -0.476 1.00 52.22 H new ATOM 0 HG3 LYS A 75 23.819 -10.436 1.071 1.00 52.22 H new ATOM 0 HD2 LYS A 75 21.608 -9.559 1.058 1.00 43.42 H new ATOM 0 HD3 LYS A 75 22.000 -8.320 -0.119 1.00 43.42 H new ATOM 0 HE2 LYS A 75 22.099 -11.288 -0.803 1.00 44.34 H new ATOM 0 HE3 LYS A 75 20.626 -10.349 -0.953 1.00 44.34 H new ATOM 0 HZ1 LYS A 75 21.711 -10.394 -3.041 1.00 14.31 H new ATOM 0 HZ2 LYS A 75 21.864 -8.817 -2.430 1.00 14.31 H new ATOM 0 HZ3 LYS A 75 23.186 -9.882 -2.375 1.00 14.31 H new ATOM 764 N ALA A 76 27.269 -9.349 1.383 1.00 30.23 N ATOM 765 CA ALA A 76 28.356 -10.254 1.043 1.00 31.45 C ATOM 766 C ALA A 76 28.965 -10.866 2.306 1.00 32.41 C ATOM 767 O ALA A 76 29.136 -12.085 2.381 1.00 53.11 O ATOM 768 CB ALA A 76 29.414 -9.501 0.231 1.00 22.41 C ATOM 0 H ALA A 76 27.387 -8.401 1.025 1.00 30.23 H new ATOM 0 HA ALA A 76 27.965 -11.071 0.437 1.00 31.45 H new ATOM 0 HB1 ALA A 76 30.228 -10.179 -0.023 1.00 22.41 H new ATOM 0 HB2 ALA A 76 28.964 -9.115 -0.684 1.00 22.41 H new ATOM 0 HB3 ALA A 76 29.804 -8.672 0.821 1.00 22.41 H new ATOM 774 N ALA A 77 29.310 -10.032 3.292 1.00 61.22 N ATOM 775 CA ALA A 77 29.943 -10.499 4.518 1.00 52.44 C ATOM 776 C ALA A 77 29.029 -11.468 5.269 1.00 25.12 C ATOM 777 O ALA A 77 29.492 -12.501 5.756 1.00 50.33 O ATOM 778 CB ALA A 77 30.316 -9.307 5.407 1.00 52.33 C ATOM 0 H ALA A 77 29.158 -9.024 3.259 1.00 61.22 H new ATOM 0 HA ALA A 77 30.854 -11.035 4.253 1.00 52.44 H new ATOM 0 HB1 ALA A 77 30.788 -9.668 6.321 1.00 52.33 H new ATOM 0 HB2 ALA A 77 31.009 -8.657 4.873 1.00 52.33 H new ATOM 0 HB3 ALA A 77 29.416 -8.747 5.661 1.00 52.33 H new ATOM 784 N LEU A 78 27.747 -11.114 5.354 1.00 34.24 N ATOM 785 CA LEU A 78 26.704 -11.799 6.100 1.00 74.03 C ATOM 786 C LEU A 78 26.518 -13.212 5.567 1.00 1.32 C ATOM 787 O LEU A 78 26.504 -14.156 6.350 1.00 22.25 O ATOM 788 CB LEU A 78 25.417 -10.960 6.002 1.00 52.13 C ATOM 789 CG LEU A 78 24.305 -11.137 7.056 1.00 70.34 C ATOM 790 CD1 LEU A 78 22.970 -10.715 6.432 1.00 4.24 C ATOM 791 CD2 LEU A 78 24.120 -12.516 7.658 1.00 14.32 C ATOM 0 H LEU A 78 27.392 -10.288 4.872 1.00 34.24 H new ATOM 0 HA LEU A 78 26.977 -11.898 7.151 1.00 74.03 H new ATOM 0 HB2 LEU A 78 25.711 -9.911 6.013 1.00 52.13 H new ATOM 0 HB3 LEU A 78 24.974 -11.157 5.026 1.00 52.13 H new ATOM 0 HG LEU A 78 24.631 -10.513 7.888 1.00 70.34 H new ATOM 0 HD11 LEU A 78 22.172 -10.834 7.165 1.00 4.24 H new ATOM 0 HD12 LEU A 78 23.026 -9.671 6.123 1.00 4.24 H new ATOM 0 HD13 LEU A 78 22.761 -11.339 5.563 1.00 4.24 H new ATOM 0 HD21 LEU A 78 23.305 -12.491 8.381 1.00 14.32 H new ATOM 0 HD22 LEU A 78 23.882 -13.229 6.868 1.00 14.32 H new ATOM 0 HD23 LEU A 78 25.039 -12.821 8.158 1.00 14.32 H new ATOM 803 N ASP A 79 26.435 -13.382 4.245 1.00 65.42 N ATOM 804 CA ASP A 79 26.136 -14.680 3.636 1.00 43.12 C ATOM 805 C ASP A 79 27.215 -15.731 3.910 1.00 32.14 C ATOM 806 O ASP A 79 26.955 -16.933 3.847 1.00 63.22 O ATOM 807 CB ASP A 79 25.965 -14.527 2.122 1.00 64.00 C ATOM 808 CG ASP A 79 25.481 -15.845 1.513 1.00 23.34 C ATOM 809 OD1 ASP A 79 24.365 -16.283 1.884 1.00 25.23 O1- ATOM 810 OD2 ASP A 79 26.187 -16.439 0.667 1.00 21.04 O ATOM 0 H ASP A 79 26.572 -12.629 3.571 1.00 65.42 H new ATOM 0 HA ASP A 79 25.210 -15.028 4.094 1.00 43.12 H new ATOM 0 HB2 ASP A 79 25.249 -13.733 1.907 1.00 64.00 H new ATOM 0 HB3 ASP A 79 26.912 -14.234 1.669 1.00 64.00 H new ATOM 815 N ALA A 80 28.428 -15.290 4.245 1.00 25.11 N ATOM 816 CA ALA A 80 29.574 -16.141 4.486 1.00 44.20 C ATOM 817 C ALA A 80 29.780 -16.374 5.985 1.00 24.42 C ATOM 818 O ALA A 80 30.642 -17.176 6.350 1.00 22.41 O ATOM 819 CB ALA A 80 30.790 -15.469 3.845 1.00 4.24 C ATOM 0 H ALA A 80 28.637 -14.298 4.357 1.00 25.11 H new ATOM 0 HA ALA A 80 29.419 -17.125 4.043 1.00 44.20 H new ATOM 0 HB1 ALA A 80 31.674 -16.085 4.008 1.00 4.24 H new ATOM 0 HB2 ALA A 80 30.620 -15.354 2.774 1.00 4.24 H new ATOM 0 HB3 ALA A 80 30.943 -14.488 4.295 1.00 4.24 H new ATOM 825 N VAL A 81 29.013 -15.684 6.839 1.00 33.23 N ATOM 826 CA VAL A 81 29.142 -15.644 8.295 1.00 22.15 C ATOM 827 C VAL A 81 27.764 -15.921 8.937 1.00 12.25 C ATOM 828 O VAL A 81 27.542 -15.684 10.126 1.00 73.40 O ATOM 829 CB VAL A 81 29.827 -14.308 8.712 1.00 12.52 C ATOM 830 CG1 VAL A 81 30.126 -14.136 10.207 1.00 70.24 C ATOM 831 CG2 VAL A 81 31.192 -14.156 8.024 1.00 54.54 C ATOM 0 H VAL A 81 28.241 -15.105 6.509 1.00 33.23 H new ATOM 0 HA VAL A 81 29.795 -16.431 8.673 1.00 22.15 H new ATOM 0 HB VAL A 81 29.087 -13.565 8.414 1.00 12.52 H new ATOM 0 HG11 VAL A 81 30.602 -13.170 10.374 1.00 70.24 H new ATOM 0 HG12 VAL A 81 29.195 -14.185 10.772 1.00 70.24 H new ATOM 0 HG13 VAL A 81 30.794 -14.931 10.538 1.00 70.24 H new ATOM 0 HG21 VAL A 81 31.651 -13.216 8.330 1.00 54.54 H new ATOM 0 HG22 VAL A 81 31.838 -14.986 8.310 1.00 54.54 H new ATOM 0 HG23 VAL A 81 31.057 -14.158 6.942 1.00 54.54 H new ATOM 841 N GLU A 82 26.804 -16.430 8.161 1.00 45.24 N ATOM 842 CA GLU A 82 25.443 -16.649 8.612 1.00 31.11 C ATOM 843 C GLU A 82 25.351 -17.855 9.564 1.00 14.55 C ATOM 844 O GLU A 82 26.360 -18.467 9.937 1.00 10.33 O ATOM 845 CB GLU A 82 24.492 -16.803 7.410 1.00 54.52 C ATOM 846 CG GLU A 82 23.241 -15.922 7.590 1.00 50.22 C ATOM 847 CD GLU A 82 21.893 -16.642 7.576 1.00 12.31 C ATOM 848 OE1 GLU A 82 21.802 -17.756 8.146 1.00 52.50 O ATOM 849 OE2 GLU A 82 20.899 -16.028 7.111 1.00 5.11 O1- ATOM 0 H GLU A 82 26.960 -16.703 7.191 1.00 45.24 H new ATOM 0 HA GLU A 82 25.130 -15.772 9.178 1.00 31.11 H new ATOM 0 HB2 GLU A 82 25.010 -16.525 6.492 1.00 54.52 H new ATOM 0 HB3 GLU A 82 24.196 -17.847 7.305 1.00 54.52 H new ATOM 0 HG2 GLU A 82 23.333 -15.388 8.536 1.00 50.22 H new ATOM 0 HG3 GLU A 82 23.235 -15.172 6.799 1.00 50.22 H new ATOM 856 N GLY A 83 24.129 -18.231 9.948 1.00 52.43 N ATOM 857 CA GLY A 83 23.860 -19.468 10.668 1.00 50.22 C ATOM 858 C GLY A 83 24.461 -19.486 12.070 1.00 74.41 C ATOM 859 O GLY A 83 24.777 -20.549 12.605 1.00 71.20 O ATOM 0 H GLY A 83 23.293 -17.676 9.764 1.00 52.43 H new ATOM 0 HA2 GLY A 83 22.782 -19.613 10.739 1.00 50.22 H new ATOM 0 HA3 GLY A 83 24.258 -20.307 10.098 1.00 50.22 H new ATOM 863 N GLY A 84 24.671 -18.308 12.657 1.00 53.30 N ATOM 864 CA GLY A 84 25.290 -18.215 13.965 1.00 12.35 C ATOM 865 C GLY A 84 26.784 -18.523 13.889 1.00 50.44 C ATOM 866 O GLY A 84 27.295 -19.265 14.728 1.00 42.12 O ATOM 0 H GLY A 84 24.420 -17.410 12.243 1.00 53.30 H new ATOM 0 HA2 GLY A 84 25.142 -17.214 14.371 1.00 12.35 H new ATOM 0 HA3 GLY A 84 24.806 -18.911 14.650 1.00 12.35 H new ATOM 870 N SER A 85 27.512 -17.933 12.934 1.00 33.15 N ATOM 871 CA SER A 85 28.983 -17.981 12.918 1.00 12.22 C ATOM 872 C SER A 85 29.626 -17.014 13.948 1.00 51.51 C ATOM 873 O SER A 85 30.678 -16.427 13.681 1.00 21.15 O ATOM 874 CB SER A 85 29.464 -17.744 11.479 1.00 61.00 C ATOM 875 OG SER A 85 30.742 -18.313 11.246 1.00 73.23 O ATOM 0 H SER A 85 27.105 -17.413 12.156 1.00 33.15 H new ATOM 0 HA SER A 85 29.315 -18.969 13.238 1.00 12.22 H new ATOM 0 HB2 SER A 85 28.744 -18.171 10.781 1.00 61.00 H new ATOM 0 HB3 SER A 85 29.502 -16.673 11.281 1.00 61.00 H new ATOM 0 HG SER A 85 31.012 -18.142 10.320 1.00 73.23 H new ATOM 881 N HIS A 86 28.994 -16.805 15.115 1.00 53.41 N ATOM 882 CA HIS A 86 29.350 -15.874 16.193 1.00 1.11 C ATOM 883 C HIS A 86 29.281 -14.411 15.744 1.00 62.03 C ATOM 884 O HIS A 86 28.417 -13.661 16.198 1.00 71.12 O ATOM 885 CB HIS A 86 30.694 -16.247 16.850 1.00 70.40 C ATOM 886 CG HIS A 86 30.556 -16.659 18.292 1.00 61.11 C ATOM 887 ND1 HIS A 86 30.043 -17.848 18.759 1.00 3.55 N ATOM 888 CD2 HIS A 86 30.881 -15.893 19.376 1.00 23.05 C ATOM 889 CE1 HIS A 86 30.038 -17.796 20.100 1.00 43.22 C ATOM 890 NE2 HIS A 86 30.507 -16.606 20.520 1.00 34.44 N ATOM 0 H HIS A 86 28.150 -17.329 15.346 1.00 53.41 H new ATOM 0 HA HIS A 86 28.594 -15.976 16.971 1.00 1.11 H new ATOM 0 HB2 HIS A 86 31.152 -17.061 16.288 1.00 70.40 H new ATOM 0 HB3 HIS A 86 31.371 -15.395 16.786 1.00 70.40 H new ATOM 0 HD2 HIS A 86 31.342 -14.917 19.354 1.00 23.05 H new ATOM 0 HE1 HIS A 86 29.706 -18.593 20.748 1.00 43.22 H new ATOM 0 HE2 HIS A 86 30.576 -16.286 21.486 1.00 34.44 H new ATOM 898 N ASN A 87 30.121 -14.008 14.792 1.00 53.52 N ATOM 899 CA ASN A 87 30.074 -12.723 14.092 1.00 74.00 C ATOM 900 C ASN A 87 28.747 -12.524 13.361 1.00 65.43 C ATOM 901 O ASN A 87 28.425 -11.393 13.007 1.00 5.24 O ATOM 902 CB ASN A 87 31.251 -12.628 13.111 1.00 4.21 C ATOM 903 CG ASN A 87 32.507 -12.189 13.845 1.00 23.13 C ATOM 904 OD1 ASN A 87 33.139 -12.998 14.524 1.00 61.40 O ATOM 905 ND2 ASN A 87 32.852 -10.917 13.781 1.00 30.31 N ATOM 0 H ASN A 87 30.890 -14.596 14.472 1.00 53.52 H new ATOM 0 HA ASN A 87 30.155 -11.928 14.833 1.00 74.00 H new ATOM 0 HB2 ASN A 87 31.417 -13.595 12.635 1.00 4.21 H new ATOM 0 HB3 ASN A 87 31.017 -11.918 12.317 1.00 4.21 H new ATOM 0 HD21 ASN A 87 33.662 -10.581 14.303 1.00 30.31 H new ATOM 0 HD22 ASN A 87 32.309 -10.269 13.210 1.00 30.31 H new ATOM 912 N TYR A 88 27.940 -13.583 13.226 1.00 30.22 N ATOM 913 CA TYR A 88 26.585 -13.560 12.700 1.00 31.22 C ATOM 914 C TYR A 88 25.778 -12.398 13.276 1.00 72.42 C ATOM 915 O TYR A 88 25.155 -11.685 12.500 1.00 72.34 O ATOM 916 CB TYR A 88 25.888 -14.889 12.995 1.00 73.03 C ATOM 917 CG TYR A 88 24.399 -14.879 12.699 1.00 70.44 C ATOM 918 CD1 TYR A 88 23.941 -14.592 11.401 1.00 30.15 C ATOM 919 CD2 TYR A 88 23.470 -15.086 13.734 1.00 65.04 C ATOM 920 CE1 TYR A 88 22.564 -14.487 11.142 1.00 32.05 C ATOM 921 CE2 TYR A 88 22.092 -14.987 13.483 1.00 10.32 C ATOM 922 CZ TYR A 88 21.631 -14.668 12.186 1.00 12.11 C ATOM 923 OH TYR A 88 20.305 -14.491 11.936 1.00 74.13 O ATOM 0 H TYR A 88 28.236 -14.521 13.496 1.00 30.22 H new ATOM 0 HA TYR A 88 26.645 -13.416 11.621 1.00 31.22 H new ATOM 0 HB2 TYR A 88 26.361 -15.675 12.406 1.00 73.03 H new ATOM 0 HB3 TYR A 88 26.039 -15.143 14.044 1.00 73.03 H new ATOM 0 HD1 TYR A 88 24.651 -14.452 10.599 1.00 30.15 H new ATOM 0 HD2 TYR A 88 23.819 -15.323 14.728 1.00 65.04 H new ATOM 0 HE1 TYR A 88 22.219 -14.267 10.143 1.00 32.05 H new ATOM 0 HE2 TYR A 88 21.384 -15.155 14.281 1.00 10.32 H new ATOM 0 HH TYR A 88 19.793 -14.653 12.756 1.00 74.13 H new ATOM 933 N GLY A 89 25.806 -12.164 14.592 1.00 53.30 N ATOM 934 CA GLY A 89 25.028 -11.075 15.170 1.00 41.20 C ATOM 935 C GLY A 89 25.476 -9.713 14.639 1.00 61.14 C ATOM 936 O GLY A 89 24.633 -8.855 14.371 1.00 33.24 O ATOM 0 H GLY A 89 26.350 -12.706 15.263 1.00 53.30 H new ATOM 0 HA2 GLY A 89 23.972 -11.223 14.945 1.00 41.20 H new ATOM 0 HA3 GLY A 89 25.128 -11.093 16.255 1.00 41.20 H new ATOM 940 N GLU A 90 26.786 -9.506 14.451 1.00 41.31 N ATOM 941 CA GLU A 90 27.310 -8.265 13.895 1.00 43.52 C ATOM 942 C GLU A 90 26.806 -8.080 12.465 1.00 34.23 C ATOM 943 O GLU A 90 26.228 -7.032 12.168 1.00 30.25 O ATOM 944 CB GLU A 90 28.845 -8.191 13.925 1.00 53.12 C ATOM 945 CG GLU A 90 29.422 -8.031 15.337 1.00 1.55 C ATOM 946 CD GLU A 90 30.851 -7.486 15.271 1.00 65.10 C ATOM 947 OE1 GLU A 90 31.019 -6.278 14.968 1.00 65.01 O ATOM 948 OE2 GLU A 90 31.820 -8.234 15.517 1.00 52.22 O1- ATOM 0 H GLU A 90 27.504 -10.194 14.681 1.00 41.31 H new ATOM 0 HA GLU A 90 26.944 -7.457 14.529 1.00 43.52 H new ATOM 0 HB2 GLU A 90 29.253 -9.096 13.475 1.00 53.12 H new ATOM 0 HB3 GLU A 90 29.173 -7.353 13.310 1.00 53.12 H new ATOM 0 HG2 GLU A 90 28.795 -7.355 15.919 1.00 1.55 H new ATOM 0 HG3 GLU A 90 29.416 -8.993 15.850 1.00 1.55 H new ATOM 955 N VAL A 91 27.016 -9.075 11.593 1.00 11.43 N ATOM 956 CA VAL A 91 26.623 -8.971 10.186 1.00 62.01 C ATOM 957 C VAL A 91 25.100 -8.880 10.025 1.00 11.52 C ATOM 958 O VAL A 91 24.602 -8.066 9.251 1.00 22.02 O ATOM 959 CB VAL A 91 27.227 -10.104 9.329 1.00 73.44 C ATOM 960 CG1 VAL A 91 28.725 -9.902 9.076 1.00 52.44 C ATOM 961 CG2 VAL A 91 27.016 -11.519 9.876 1.00 43.50 C ATOM 0 H VAL A 91 27.457 -9.961 11.840 1.00 11.43 H new ATOM 0 HA VAL A 91 27.040 -8.037 9.809 1.00 62.01 H new ATOM 0 HB VAL A 91 26.667 -10.032 8.396 1.00 73.44 H new ATOM 0 HG11 VAL A 91 29.106 -10.724 8.469 1.00 52.44 H new ATOM 0 HG12 VAL A 91 28.881 -8.960 8.551 1.00 52.44 H new ATOM 0 HG13 VAL A 91 29.255 -9.879 10.028 1.00 52.44 H new ATOM 0 HG21 VAL A 91 27.477 -12.242 9.203 1.00 43.50 H new ATOM 0 HG22 VAL A 91 27.473 -11.600 10.862 1.00 43.50 H new ATOM 0 HG23 VAL A 91 25.948 -11.724 9.953 1.00 43.50 H new ATOM 971 N LYS A 92 24.327 -9.675 10.769 1.00 3.23 N ATOM 972 CA LYS A 92 22.869 -9.645 10.719 1.00 31.25 C ATOM 973 C LYS A 92 22.389 -8.245 11.068 1.00 4.44 C ATOM 974 O LYS A 92 21.617 -7.649 10.309 1.00 32.44 O ATOM 975 CB LYS A 92 22.299 -10.739 11.641 1.00 31.34 C ATOM 976 CG LYS A 92 20.767 -10.812 11.741 1.00 73.01 C ATOM 977 CD LYS A 92 20.048 -10.704 10.388 1.00 53.54 C ATOM 978 CE LYS A 92 18.686 -11.413 10.392 1.00 32.43 C ATOM 979 NZ LYS A 92 18.788 -12.859 10.087 1.00 54.23 N1+ ATOM 0 H LYS A 92 24.700 -10.360 11.426 1.00 3.23 H new ATOM 0 HA LYS A 92 22.504 -9.866 9.716 1.00 31.25 H new ATOM 0 HB2 LYS A 92 22.666 -11.705 11.294 1.00 31.34 H new ATOM 0 HB3 LYS A 92 22.701 -10.586 12.643 1.00 31.34 H new ATOM 0 HG2 LYS A 92 20.488 -11.753 12.215 1.00 73.01 H new ATOM 0 HG3 LYS A 92 20.417 -10.011 12.392 1.00 73.01 H new ATOM 0 HD2 LYS A 92 19.907 -9.653 10.137 1.00 53.54 H new ATOM 0 HD3 LYS A 92 20.677 -11.136 9.610 1.00 53.54 H new ATOM 0 HE2 LYS A 92 18.218 -11.285 11.368 1.00 32.43 H new ATOM 0 HE3 LYS A 92 18.032 -10.938 9.660 1.00 32.43 H new ATOM 0 HZ1 LYS A 92 17.836 -13.278 10.070 1.00 54.23 H new ATOM 0 HZ2 LYS A 92 19.239 -12.987 9.159 1.00 54.23 H new ATOM 0 HZ3 LYS A 92 19.360 -13.328 10.818 1.00 54.23 H new ATOM 993 N ALA A 93 22.889 -7.698 12.180 1.00 41.43 N ATOM 994 CA ALA A 93 22.520 -6.362 12.589 1.00 21.35 C ATOM 995 C ALA A 93 22.944 -5.322 11.554 1.00 70.04 C ATOM 996 O ALA A 93 22.182 -4.386 11.314 1.00 5.43 O ATOM 997 CB ALA A 93 23.129 -6.025 13.951 1.00 13.51 C ATOM 0 H ALA A 93 23.547 -8.167 12.803 1.00 41.43 H new ATOM 0 HA ALA A 93 21.433 -6.335 12.671 1.00 21.35 H new ATOM 0 HB1 ALA A 93 22.838 -5.015 14.240 1.00 13.51 H new ATOM 0 HB2 ALA A 93 22.768 -6.733 14.696 1.00 13.51 H new ATOM 0 HB3 ALA A 93 24.216 -6.086 13.889 1.00 13.51 H new ATOM 1003 N ALA A 94 24.131 -5.468 10.952 1.00 4.41 N ATOM 1004 CA ALA A 94 24.637 -4.569 9.920 1.00 54.32 C ATOM 1005 C ALA A 94 23.676 -4.548 8.741 1.00 4.31 C ATOM 1006 O ALA A 94 23.262 -3.473 8.309 1.00 42.13 O ATOM 1007 CB ALA A 94 26.043 -4.980 9.459 1.00 1.24 C ATOM 0 H ALA A 94 24.773 -6.228 11.176 1.00 4.41 H new ATOM 0 HA ALA A 94 24.709 -3.567 10.344 1.00 54.32 H new ATOM 0 HB1 ALA A 94 26.390 -4.290 8.690 1.00 1.24 H new ATOM 0 HB2 ALA A 94 26.727 -4.952 10.307 1.00 1.24 H new ATOM 0 HB3 ALA A 94 26.011 -5.991 9.052 1.00 1.24 H new ATOM 1013 N TYR A 95 23.312 -5.723 8.229 1.00 54.40 N ATOM 1014 CA TYR A 95 22.460 -5.839 7.067 1.00 21.43 C ATOM 1015 C TYR A 95 21.068 -5.256 7.311 1.00 64.04 C ATOM 1016 O TYR A 95 20.535 -4.578 6.432 1.00 33.22 O ATOM 1017 CB TYR A 95 22.403 -7.312 6.688 1.00 72.03 C ATOM 1018 CG TYR A 95 21.499 -7.606 5.514 1.00 30.44 C ATOM 1019 CD1 TYR A 95 21.859 -7.166 4.228 1.00 74.13 C ATOM 1020 CD2 TYR A 95 20.302 -8.316 5.715 1.00 71.43 C ATOM 1021 CE1 TYR A 95 21.034 -7.451 3.129 1.00 32.12 C ATOM 1022 CE2 TYR A 95 19.498 -8.648 4.609 1.00 13.22 C ATOM 1023 CZ TYR A 95 19.865 -8.222 3.309 1.00 24.14 C ATOM 1024 OH TYR A 95 19.094 -8.526 2.231 1.00 44.54 O ATOM 0 H TYR A 95 23.606 -6.619 8.617 1.00 54.40 H new ATOM 0 HA TYR A 95 22.873 -5.256 6.244 1.00 21.43 H new ATOM 0 HB2 TYR A 95 23.410 -7.656 6.454 1.00 72.03 H new ATOM 0 HB3 TYR A 95 22.062 -7.886 7.550 1.00 72.03 H new ATOM 0 HD1 TYR A 95 22.772 -6.608 4.086 1.00 74.13 H new ATOM 0 HD2 TYR A 95 20.002 -8.605 6.712 1.00 71.43 H new ATOM 0 HE1 TYR A 95 21.293 -7.081 2.148 1.00 32.12 H new ATOM 0 HE2 TYR A 95 18.599 -9.229 4.752 1.00 13.22 H new ATOM 0 HH TYR A 95 18.326 -9.063 2.519 1.00 44.54 H new ATOM 1034 N GLU A 96 20.448 -5.509 8.463 1.00 22.31 N ATOM 1035 CA GLU A 96 19.120 -4.966 8.771 1.00 33.11 C ATOM 1036 C GLU A 96 19.174 -3.449 8.975 1.00 62.41 C ATOM 1037 O GLU A 96 18.352 -2.722 8.405 1.00 13.24 O ATOM 1038 CB GLU A 96 18.540 -5.695 9.996 1.00 30.04 C ATOM 1039 CG GLU A 96 17.609 -6.861 9.597 1.00 51.53 C ATOM 1040 CD GLU A 96 16.115 -6.511 9.695 1.00 3.44 C ATOM 1041 OE1 GLU A 96 15.744 -5.363 9.362 1.00 34.33 O ATOM 1042 OE2 GLU A 96 15.296 -7.398 10.048 1.00 34.33 O1- ATOM 0 H GLU A 96 20.844 -6.089 9.203 1.00 22.31 H new ATOM 0 HA GLU A 96 18.456 -5.139 7.924 1.00 33.11 H new ATOM 0 HB2 GLU A 96 19.356 -6.078 10.608 1.00 30.04 H new ATOM 0 HB3 GLU A 96 17.987 -4.985 10.610 1.00 30.04 H new ATOM 0 HG2 GLU A 96 17.837 -7.165 8.575 1.00 51.53 H new ATOM 0 HG3 GLU A 96 17.817 -7.718 10.238 1.00 51.53 H new ATOM 1049 N ALA A 97 20.169 -2.958 9.726 1.00 14.44 N ATOM 1050 CA ALA A 97 20.355 -1.536 9.971 1.00 10.41 C ATOM 1051 C ALA A 97 20.556 -0.798 8.648 1.00 51.21 C ATOM 1052 O ALA A 97 19.857 0.171 8.359 1.00 41.20 O ATOM 1053 CB ALA A 97 21.536 -1.302 10.921 1.00 22.13 C ATOM 0 H ALA A 97 20.868 -3.546 10.180 1.00 14.44 H new ATOM 0 HA ALA A 97 19.460 -1.140 10.451 1.00 10.41 H new ATOM 0 HB1 ALA A 97 21.659 -0.233 11.092 1.00 22.13 H new ATOM 0 HB2 ALA A 97 21.344 -1.801 11.871 1.00 22.13 H new ATOM 0 HB3 ALA A 97 22.446 -1.705 10.477 1.00 22.13 H new ATOM 1059 N ALA A 98 21.508 -1.259 7.835 1.00 22.32 N ATOM 1060 CA ALA A 98 21.886 -0.573 6.615 1.00 13.31 C ATOM 1061 C ALA A 98 20.803 -0.714 5.554 1.00 42.51 C ATOM 1062 O ALA A 98 20.602 0.234 4.800 1.00 14.51 O ATOM 1063 CB ALA A 98 23.224 -1.119 6.103 1.00 4.51 C ATOM 0 H ALA A 98 22.033 -2.116 8.010 1.00 22.32 H new ATOM 0 HA ALA A 98 22.000 0.489 6.833 1.00 13.31 H new ATOM 0 HB1 ALA A 98 23.502 -0.599 5.186 1.00 4.51 H new ATOM 0 HB2 ALA A 98 23.994 -0.961 6.858 1.00 4.51 H new ATOM 0 HB3 ALA A 98 23.128 -2.186 5.901 1.00 4.51 H new ATOM 1069 N PHE A 99 20.092 -1.848 5.489 1.00 5.53 N ATOM 1070 CA PHE A 99 18.991 -1.983 4.546 1.00 61.13 C ATOM 1071 C PHE A 99 17.887 -0.993 4.879 1.00 63.14 C ATOM 1072 O PHE A 99 17.477 -0.250 3.991 1.00 32.34 O ATOM 1073 CB PHE A 99 18.412 -3.394 4.496 1.00 64.42 C ATOM 1074 CG PHE A 99 17.242 -3.512 3.529 1.00 51.44 C ATOM 1075 CD1 PHE A 99 17.476 -3.757 2.162 1.00 13.21 C ATOM 1076 CD2 PHE A 99 15.922 -3.300 3.972 1.00 2.33 C ATOM 1077 CE1 PHE A 99 16.400 -3.799 1.255 1.00 22.02 C ATOM 1078 CE2 PHE A 99 14.848 -3.340 3.067 1.00 3.11 C ATOM 1079 CZ PHE A 99 15.084 -3.592 1.707 1.00 52.44 C ATOM 0 H PHE A 99 20.261 -2.669 6.071 1.00 5.53 H new ATOM 0 HA PHE A 99 19.404 -1.770 3.560 1.00 61.13 H new ATOM 0 HB2 PHE A 99 19.194 -4.094 4.201 1.00 64.42 H new ATOM 0 HB3 PHE A 99 18.084 -3.684 5.494 1.00 64.42 H new ATOM 0 HD1 PHE A 99 18.484 -3.913 1.808 1.00 13.21 H new ATOM 0 HD2 PHE A 99 15.734 -3.105 5.017 1.00 2.33 H new ATOM 0 HE1 PHE A 99 16.586 -3.991 0.208 1.00 22.02 H new ATOM 0 HE2 PHE A 99 13.840 -3.177 3.418 1.00 3.11 H new ATOM 0 HZ PHE A 99 14.259 -3.627 1.011 1.00 52.44 H new ATOM 1089 N ASN A 100 17.377 -0.996 6.121 1.00 54.32 N ATOM 1090 CA ASN A 100 16.255 -0.128 6.451 1.00 10.55 C ATOM 1091 C ASN A 100 16.658 1.330 6.300 1.00 62.42 C ATOM 1092 O ASN A 100 15.885 2.104 5.740 1.00 10.22 O ATOM 1093 CB ASN A 100 15.637 -0.436 7.823 1.00 74.00 C ATOM 1094 CG ASN A 100 16.231 0.302 9.008 1.00 43.53 C ATOM 1095 OD1 ASN A 100 15.828 1.421 9.317 1.00 72.34 O ATOM 1096 ND2 ASN A 100 17.142 -0.340 9.708 1.00 73.21 N ATOM 0 H ASN A 100 17.718 -1.575 6.888 1.00 54.32 H new ATOM 0 HA ASN A 100 15.458 -0.333 5.737 1.00 10.55 H new ATOM 0 HB2 ASN A 100 14.572 -0.209 7.777 1.00 74.00 H new ATOM 0 HB3 ASN A 100 15.727 -1.507 8.006 1.00 74.00 H new ATOM 0 HD21 ASN A 100 17.541 0.090 10.542 1.00 73.21 H new ATOM 0 HD22 ASN A 100 17.449 -1.268 9.416 1.00 73.21 H new ATOM 1103 N ASN A 101 17.895 1.668 6.681 1.00 62.34 N ATOM 1104 CA ASN A 101 18.500 2.946 6.364 1.00 45.40 C ATOM 1105 C ASN A 101 18.367 3.240 4.870 1.00 4.54 C ATOM 1106 O ASN A 101 17.677 4.186 4.509 1.00 63.32 O ATOM 1107 CB ASN A 101 19.952 3.024 6.843 1.00 12.52 C ATOM 1108 CG ASN A 101 20.723 4.075 6.061 1.00 63.22 C ATOM 1109 OD1 ASN A 101 20.372 5.249 6.029 1.00 14.24 O ATOM 1110 ND2 ASN A 101 21.757 3.657 5.359 1.00 65.00 N ATOM 0 H ASN A 101 18.501 1.051 7.222 1.00 62.34 H new ATOM 0 HA ASN A 101 17.960 3.723 6.906 1.00 45.40 H new ATOM 0 HB2 ASN A 101 19.977 3.264 7.906 1.00 12.52 H new ATOM 0 HB3 ASN A 101 20.431 2.052 6.725 1.00 12.52 H new ATOM 0 HD21 ASN A 101 22.278 4.314 4.778 1.00 65.00 H new ATOM 0 HD22 ASN A 101 22.036 2.677 5.397 1.00 65.00 H new ATOM 1117 N ALA A 102 19.007 2.451 4.005 1.00 65.11 N ATOM 1118 CA ALA A 102 19.180 2.785 2.596 1.00 21.42 C ATOM 1119 C ALA A 102 17.848 2.785 1.850 1.00 41.21 C ATOM 1120 O ALA A 102 17.577 3.702 1.073 1.00 12.12 O ATOM 1121 CB ALA A 102 20.166 1.807 1.950 1.00 43.23 C ATOM 0 H ALA A 102 19.422 1.557 4.267 1.00 65.11 H new ATOM 0 HA ALA A 102 19.584 3.795 2.531 1.00 21.42 H new ATOM 0 HB1 ALA A 102 20.292 2.060 0.897 1.00 43.23 H new ATOM 0 HB2 ALA A 102 21.129 1.873 2.457 1.00 43.23 H new ATOM 0 HB3 ALA A 102 19.780 0.791 2.035 1.00 43.23 H new ATOM 1127 N PHE A 103 17.005 1.772 2.071 1.00 74.04 N ATOM 1128 CA PHE A 103 15.704 1.684 1.421 1.00 14.21 C ATOM 1129 C PHE A 103 14.897 2.911 1.805 1.00 32.22 C ATOM 1130 O PHE A 103 14.418 3.662 0.940 1.00 51.43 O ATOM 1131 CB PHE A 103 14.980 0.377 1.782 1.00 44.20 C ATOM 1132 CG PHE A 103 13.746 0.180 0.923 1.00 3.41 C ATOM 1133 CD1 PHE A 103 12.554 0.872 1.219 1.00 21.10 C ATOM 1134 CD2 PHE A 103 13.818 -0.613 -0.237 1.00 22.10 C ATOM 1135 CE1 PHE A 103 11.470 0.817 0.328 1.00 65.31 C ATOM 1136 CE2 PHE A 103 12.719 -0.681 -1.110 1.00 14.40 C ATOM 1137 CZ PHE A 103 11.556 0.055 -0.843 1.00 53.53 C ATOM 0 H PHE A 103 17.208 0.997 2.702 1.00 74.04 H new ATOM 0 HA PHE A 103 15.831 1.663 0.339 1.00 14.21 H new ATOM 0 HB2 PHE A 103 15.658 -0.466 1.649 1.00 44.20 H new ATOM 0 HB3 PHE A 103 14.695 0.394 2.834 1.00 44.20 H new ATOM 0 HD1 PHE A 103 12.474 1.445 2.131 1.00 21.10 H new ATOM 0 HD2 PHE A 103 14.717 -1.169 -0.456 1.00 22.10 H new ATOM 0 HE1 PHE A 103 10.566 1.365 0.547 1.00 65.31 H new ATOM 0 HE2 PHE A 103 12.770 -1.303 -1.991 1.00 14.40 H new ATOM 0 HZ PHE A 103 10.730 0.034 -1.538 1.00 53.53 H new ATOM 1147 N ASN A 104 14.783 3.144 3.117 1.00 65.22 N ATOM 1148 CA ASN A 104 13.984 4.254 3.563 1.00 25.42 C ATOM 1149 C ASN A 104 14.614 5.574 3.143 1.00 33.42 C ATOM 1150 O ASN A 104 13.875 6.519 2.909 1.00 32.02 O ATOM 1151 CB ASN A 104 13.741 4.216 5.069 1.00 62.43 C ATOM 1152 CG ASN A 104 12.360 4.767 5.334 1.00 13.15 C ATOM 1153 OD1 ASN A 104 11.363 4.060 5.232 1.00 32.01 O ATOM 1154 ND2 ASN A 104 12.222 6.041 5.595 1.00 41.13 N ATOM 0 H ASN A 104 15.222 2.592 3.854 1.00 65.22 H new ATOM 0 HA ASN A 104 13.010 4.169 3.081 1.00 25.42 H new ATOM 0 HB2 ASN A 104 13.822 3.195 5.442 1.00 62.43 H new ATOM 0 HB3 ASN A 104 14.494 4.807 5.591 1.00 62.43 H new ATOM 0 HD21 ASN A 104 11.290 6.440 5.712 1.00 41.13 H new ATOM 0 HD22 ASN A 104 13.046 6.636 5.681 1.00 41.13 H new ATOM 1161 N ALA A 105 15.941 5.680 3.022 1.00 4.14 N ATOM 1162 CA ALA A 105 16.645 6.873 2.568 1.00 51.10 C ATOM 1163 C ALA A 105 16.197 7.247 1.164 1.00 45.52 C ATOM 1164 O ALA A 105 15.737 8.366 0.948 1.00 51.30 O ATOM 1165 CB ALA A 105 18.165 6.674 2.603 1.00 12.11 C ATOM 0 H ALA A 105 16.571 4.910 3.246 1.00 4.14 H new ATOM 0 HA ALA A 105 16.398 7.686 3.250 1.00 51.10 H new ATOM 0 HB1 ALA A 105 18.659 7.582 2.258 1.00 12.11 H new ATOM 0 HB2 ALA A 105 18.480 6.455 3.623 1.00 12.11 H new ATOM 0 HB3 ALA A 105 18.438 5.843 1.952 1.00 12.11 H new ATOM 1171 N VAL A 106 16.294 6.324 0.209 1.00 22.45 N ATOM 1172 CA VAL A 106 15.994 6.640 -1.185 1.00 1.32 C ATOM 1173 C VAL A 106 14.500 6.937 -1.339 1.00 61.22 C ATOM 1174 O VAL A 106 14.129 7.925 -1.980 1.00 65.31 O ATOM 1175 CB VAL A 106 16.512 5.527 -2.114 1.00 1.13 C ATOM 1176 CG1 VAL A 106 16.236 5.850 -3.589 1.00 45.25 C ATOM 1177 CG2 VAL A 106 18.028 5.400 -1.934 1.00 10.31 C ATOM 0 H VAL A 106 16.576 5.358 0.374 1.00 22.45 H new ATOM 0 HA VAL A 106 16.521 7.545 -1.489 1.00 1.32 H new ATOM 0 HB VAL A 106 15.997 4.602 -1.853 1.00 1.13 H new ATOM 0 HG11 VAL A 106 16.615 5.043 -4.215 1.00 45.25 H new ATOM 0 HG12 VAL A 106 15.162 5.955 -3.744 1.00 45.25 H new ATOM 0 HG13 VAL A 106 16.734 6.782 -3.857 1.00 45.25 H new ATOM 0 HG21 VAL A 106 18.407 4.614 -2.587 1.00 10.31 H new ATOM 0 HG22 VAL A 106 18.505 6.346 -2.189 1.00 10.31 H new ATOM 0 HG23 VAL A 106 18.252 5.149 -0.897 1.00 10.31 H new ATOM 1187 N ARG A 107 13.638 6.152 -0.682 1.00 51.41 N ATOM 1188 CA ARG A 107 12.207 6.442 -0.651 1.00 32.34 C ATOM 1189 C ARG A 107 11.950 7.851 -0.118 1.00 43.15 C ATOM 1190 O ARG A 107 11.255 8.651 -0.752 1.00 22.41 O ATOM 1191 CB ARG A 107 11.522 5.353 0.184 1.00 51.54 C ATOM 1192 CG ARG A 107 10.039 5.633 0.402 1.00 53.15 C ATOM 1193 CD ARG A 107 9.299 4.365 0.814 1.00 52.15 C ATOM 1194 NE ARG A 107 9.614 3.911 2.173 1.00 63.35 N ATOM 1195 CZ ARG A 107 9.246 2.717 2.644 1.00 22.02 C ATOM 1196 NH1 ARG A 107 8.492 1.897 1.915 1.00 25.40 N1+ ATOM 1197 NH2 ARG A 107 9.650 2.331 3.842 1.00 61.44 N ATOM 0 H ARG A 107 13.909 5.314 -0.167 1.00 51.41 H new ATOM 0 HA ARG A 107 11.786 6.427 -1.656 1.00 32.34 H new ATOM 0 HB2 ARG A 107 11.638 4.391 -0.314 1.00 51.54 H new ATOM 0 HB3 ARG A 107 12.020 5.273 1.150 1.00 51.54 H new ATOM 0 HG2 ARG A 107 9.918 6.395 1.172 1.00 53.15 H new ATOM 0 HG3 ARG A 107 9.602 6.032 -0.513 1.00 53.15 H new ATOM 0 HD2 ARG A 107 8.226 4.541 0.739 1.00 52.15 H new ATOM 0 HD3 ARG A 107 9.541 3.569 0.110 1.00 52.15 H new ATOM 0 HE ARG A 107 10.138 4.536 2.786 1.00 63.35 H new ATOM 0 HH11 ARG A 107 8.187 2.178 0.983 1.00 25.40 H new ATOM 0 HH12 ARG A 107 8.219 0.988 2.289 1.00 25.40 H new ATOM 0 HH21 ARG A 107 10.241 2.945 4.403 1.00 61.44 H new ATOM 0 HH22 ARG A 107 9.371 1.420 4.205 1.00 61.44 H new ATOM 1211 N ASN A 108 12.522 8.148 1.046 1.00 2.35 N ATOM 1212 CA ASN A 108 12.406 9.404 1.772 1.00 5.31 C ATOM 1213 C ASN A 108 12.829 10.588 0.912 1.00 52.33 C ATOM 1214 O ASN A 108 12.087 11.555 0.803 1.00 65.13 O ATOM 1215 CB ASN A 108 13.263 9.312 3.025 1.00 51.14 C ATOM 1216 CG ASN A 108 13.432 10.568 3.835 1.00 1.34 C ATOM 1217 OD1 ASN A 108 14.521 10.786 4.349 1.00 34.15 O ATOM 1218 ND2 ASN A 108 12.386 11.338 4.058 1.00 53.22 N ATOM 0 H ASN A 108 13.114 7.476 1.535 1.00 2.35 H new ATOM 0 HA ASN A 108 11.363 9.570 2.043 1.00 5.31 H new ATOM 0 HB2 ASN A 108 12.834 8.547 3.673 1.00 51.14 H new ATOM 0 HB3 ASN A 108 14.253 8.963 2.732 1.00 51.14 H new ATOM 0 HD21 ASN A 108 12.469 12.145 4.676 1.00 53.22 H new ATOM 0 HD22 ASN A 108 11.493 11.127 3.613 1.00 53.22 H new ATOM 1225 N LYS A 109 14.007 10.506 0.296 1.00 11.34 N ATOM 1226 CA LYS A 109 14.551 11.440 -0.684 1.00 74.34 C ATOM 1227 C LYS A 109 13.519 11.738 -1.764 1.00 5.13 C ATOM 1228 O LYS A 109 13.233 12.909 -2.018 1.00 10.21 O ATOM 1229 CB LYS A 109 15.845 10.791 -1.201 1.00 44.52 C ATOM 1230 CG LYS A 109 16.483 11.272 -2.517 1.00 5.31 C ATOM 1231 CD LYS A 109 16.854 10.068 -3.409 1.00 31.21 C ATOM 1232 CE LYS A 109 17.868 10.448 -4.491 1.00 41.44 C ATOM 1233 NZ LYS A 109 18.126 9.342 -5.442 1.00 61.00 N1+ ATOM 0 H LYS A 109 14.648 9.734 0.482 1.00 11.34 H new ATOM 0 HA LYS A 109 14.786 12.417 -0.263 1.00 74.34 H new ATOM 0 HB2 LYS A 109 16.596 10.901 -0.419 1.00 44.52 H new ATOM 0 HB3 LYS A 109 15.650 9.724 -1.308 1.00 44.52 H new ATOM 0 HG2 LYS A 109 15.790 11.925 -3.047 1.00 5.31 H new ATOM 0 HG3 LYS A 109 17.374 11.861 -2.302 1.00 5.31 H new ATOM 0 HD2 LYS A 109 17.266 9.271 -2.790 1.00 31.21 H new ATOM 0 HD3 LYS A 109 15.953 9.673 -3.879 1.00 31.21 H new ATOM 0 HE2 LYS A 109 17.501 11.316 -5.039 1.00 41.44 H new ATOM 0 HE3 LYS A 109 18.805 10.742 -4.019 1.00 41.44 H new ATOM 0 HZ1 LYS A 109 18.780 9.667 -6.183 1.00 61.00 H new ATOM 0 HZ2 LYS A 109 18.549 8.539 -4.934 1.00 61.00 H new ATOM 0 HZ3 LYS A 109 17.230 9.043 -5.878 1.00 61.00 H new ATOM 1247 N TYR A 110 12.946 10.709 -2.392 1.00 23.30 N ATOM 1248 CA TYR A 110 11.917 10.886 -3.417 1.00 5.21 C ATOM 1249 C TYR A 110 10.758 11.753 -2.897 1.00 23.03 C ATOM 1250 O TYR A 110 10.533 12.886 -3.377 1.00 21.10 O ATOM 1251 CB TYR A 110 11.450 9.509 -3.928 1.00 70.34 C ATOM 1252 CG TYR A 110 11.422 9.404 -5.435 1.00 13.54 C ATOM 1253 CD1 TYR A 110 12.638 9.449 -6.138 1.00 45.51 C ATOM 1254 CD2 TYR A 110 10.212 9.202 -6.126 1.00 11.30 C ATOM 1255 CE1 TYR A 110 12.654 9.281 -7.530 1.00 50.43 C ATOM 1256 CE2 TYR A 110 10.221 9.024 -7.522 1.00 72.42 C ATOM 1257 CZ TYR A 110 11.448 9.041 -8.223 1.00 25.12 C ATOM 1258 OH TYR A 110 11.494 8.735 -9.541 1.00 32.31 O ATOM 0 H TYR A 110 13.181 9.734 -2.205 1.00 23.30 H new ATOM 0 HA TYR A 110 12.340 11.426 -4.264 1.00 5.21 H new ATOM 0 HB2 TYR A 110 12.111 8.739 -3.530 1.00 70.34 H new ATOM 0 HB3 TYR A 110 10.453 9.305 -3.539 1.00 70.34 H new ATOM 0 HD1 TYR A 110 13.563 9.613 -5.605 1.00 45.51 H new ATOM 0 HD2 TYR A 110 9.277 9.184 -5.585 1.00 11.30 H new ATOM 0 HE1 TYR A 110 13.587 9.335 -8.071 1.00 50.43 H new ATOM 0 HE2 TYR A 110 9.294 8.875 -8.055 1.00 72.42 H new ATOM 0 HH TYR A 110 12.028 7.923 -9.670 1.00 32.31 H new ATOM 1268 N VAL A 111 10.060 11.235 -1.874 1.00 31.44 N ATOM 1269 CA VAL A 111 8.871 11.895 -1.352 1.00 74.33 C ATOM 1270 C VAL A 111 9.220 13.300 -0.922 1.00 53.11 C ATOM 1271 O VAL A 111 8.492 14.207 -1.278 1.00 4.10 O ATOM 1272 CB VAL A 111 8.149 11.104 -0.247 1.00 30.40 C ATOM 1273 CG1 VAL A 111 9.010 10.667 0.939 1.00 73.05 C ATOM 1274 CG2 VAL A 111 6.959 11.892 0.308 1.00 45.11 C ATOM 0 H VAL A 111 10.303 10.365 -1.400 1.00 31.44 H new ATOM 0 HA VAL A 111 8.144 11.941 -2.163 1.00 74.33 H new ATOM 0 HB VAL A 111 7.837 10.195 -0.761 1.00 30.40 H new ATOM 0 HG11 VAL A 111 8.395 10.119 1.653 1.00 73.05 H new ATOM 0 HG12 VAL A 111 9.816 10.024 0.586 1.00 73.05 H new ATOM 0 HG13 VAL A 111 9.433 11.546 1.425 1.00 73.05 H new ATOM 0 HG21 VAL A 111 6.468 11.309 1.087 1.00 45.11 H new ATOM 0 HG22 VAL A 111 7.311 12.835 0.728 1.00 45.11 H new ATOM 0 HG23 VAL A 111 6.250 12.094 -0.495 1.00 45.11 H new ATOM 1284 N GLN A 112 10.310 13.497 -0.192 1.00 25.30 N ATOM 1285 CA GLN A 112 10.679 14.798 0.345 1.00 61.21 C ATOM 1286 C GLN A 112 10.873 15.816 -0.771 1.00 11.42 C ATOM 1287 O GLN A 112 10.381 16.938 -0.647 1.00 51.24 O ATOM 1288 CB GLN A 112 11.977 14.726 1.160 1.00 52.30 C ATOM 1289 CG GLN A 112 11.721 14.210 2.575 1.00 31.42 C ATOM 1290 CD GLN A 112 12.985 14.087 3.424 1.00 34.01 C ATOM 1291 OE1 GLN A 112 12.906 14.150 4.640 1.00 53.14 O ATOM 1292 NE2 GLN A 112 14.139 13.770 2.863 1.00 52.41 N ATOM 0 H GLN A 112 10.966 12.753 0.045 1.00 25.30 H new ATOM 0 HA GLN A 112 9.860 15.108 0.994 1.00 61.21 H new ATOM 0 HB2 GLN A 112 12.689 14.072 0.656 1.00 52.30 H new ATOM 0 HB3 GLN A 112 12.433 15.715 1.209 1.00 52.30 H new ATOM 0 HG2 GLN A 112 11.022 14.880 3.075 1.00 31.42 H new ATOM 0 HG3 GLN A 112 11.239 13.234 2.514 1.00 31.42 H new ATOM 0 HE21 GLN A 112 14.214 13.715 1.847 1.00 52.41 H new ATOM 0 HE22 GLN A 112 14.954 13.580 3.446 1.00 52.41 H new ATOM 1301 N ARG A 113 11.590 15.468 -1.851 1.00 52.40 N ATOM 1302 CA ARG A 113 11.743 16.423 -2.948 1.00 1.11 C ATOM 1303 C ARG A 113 10.388 16.741 -3.555 1.00 13.52 C ATOM 1304 O ARG A 113 10.158 17.908 -3.858 1.00 65.03 O ATOM 1305 CB ARG A 113 12.751 15.987 -4.022 1.00 65.04 C ATOM 1306 CG ARG A 113 14.174 15.865 -3.441 1.00 22.01 C ATOM 1307 CD ARG A 113 15.295 16.003 -4.476 1.00 61.01 C ATOM 1308 NE ARG A 113 15.523 17.416 -4.821 1.00 31.45 N ATOM 1309 CZ ARG A 113 15.842 17.897 -6.027 1.00 53.11 C ATOM 1310 NH1 ARG A 113 16.081 17.093 -7.056 1.00 45.14 N1+ ATOM 1311 NH2 ARG A 113 15.921 19.208 -6.220 1.00 50.20 N ATOM 0 H ARG A 113 12.054 14.569 -1.983 1.00 52.40 H new ATOM 0 HA ARG A 113 12.167 17.328 -2.514 1.00 1.11 H new ATOM 0 HB2 ARG A 113 12.445 15.029 -4.443 1.00 65.04 H new ATOM 0 HB3 ARG A 113 12.750 16.709 -4.838 1.00 65.04 H new ATOM 0 HG2 ARG A 113 14.307 16.629 -2.675 1.00 22.01 H new ATOM 0 HG3 ARG A 113 14.270 14.898 -2.947 1.00 22.01 H new ATOM 0 HD2 ARG A 113 16.214 15.568 -4.082 1.00 61.01 H new ATOM 0 HD3 ARG A 113 15.036 15.443 -5.374 1.00 61.01 H new ATOM 0 HE ARG A 113 15.428 18.095 -4.066 1.00 31.45 H new ATOM 0 HH11 ARG A 113 16.023 16.082 -6.937 1.00 45.14 H new ATOM 0 HH12 ARG A 113 16.322 17.487 -7.965 1.00 45.14 H new ATOM 0 HH21 ARG A 113 15.738 19.849 -5.448 1.00 50.20 H new ATOM 0 HH22 ARG A 113 16.164 19.574 -7.140 1.00 50.20 H new ATOM 1325 N PHE A 114 9.477 15.766 -3.687 1.00 3.54 N ATOM 1326 CA PHE A 114 8.142 16.136 -4.172 1.00 14.51 C ATOM 1327 C PHE A 114 7.374 16.978 -3.142 1.00 22.22 C ATOM 1328 O PHE A 114 6.857 18.044 -3.453 1.00 30.32 O ATOM 1329 CB PHE A 114 7.364 14.885 -4.601 1.00 1.34 C ATOM 1330 CG PHE A 114 6.161 15.142 -5.498 1.00 3.50 C ATOM 1331 CD1 PHE A 114 6.164 16.166 -6.473 1.00 33.34 C ATOM 1332 CD2 PHE A 114 5.056 14.278 -5.429 1.00 21.40 C ATOM 1333 CE1 PHE A 114 5.074 16.332 -7.340 1.00 42.11 C ATOM 1334 CE2 PHE A 114 3.953 14.463 -6.282 1.00 54.52 C ATOM 1335 CZ PHE A 114 3.955 15.495 -7.230 1.00 62.12 C ATOM 0 H PHE A 114 9.624 14.778 -3.480 1.00 3.54 H new ATOM 0 HA PHE A 114 8.261 16.769 -5.051 1.00 14.51 H new ATOM 0 HB2 PHE A 114 8.047 14.213 -5.121 1.00 1.34 H new ATOM 0 HB3 PHE A 114 7.024 14.364 -3.706 1.00 1.34 H new ATOM 0 HD1 PHE A 114 7.014 16.827 -6.551 1.00 33.34 H new ATOM 0 HD2 PHE A 114 5.053 13.466 -4.716 1.00 21.40 H new ATOM 0 HE1 PHE A 114 5.097 17.106 -8.093 1.00 42.11 H new ATOM 0 HE2 PHE A 114 3.099 13.806 -6.206 1.00 54.52 H new ATOM 0 HZ PHE A 114 3.100 15.645 -7.872 1.00 62.12 H new ATOM 1345 N GLN A 115 7.324 16.551 -1.886 1.00 51.52 N ATOM 1346 CA GLN A 115 6.654 17.198 -0.766 1.00 62.02 C ATOM 1347 C GLN A 115 7.070 18.659 -0.602 1.00 30.41 C ATOM 1348 O GLN A 115 6.215 19.491 -0.296 1.00 73.05 O ATOM 1349 CB GLN A 115 6.965 16.431 0.528 1.00 45.25 C ATOM 1350 CG GLN A 115 5.795 15.544 0.964 1.00 65.25 C ATOM 1351 CD GLN A 115 5.978 15.053 2.400 1.00 43.32 C ATOM 1352 OE1 GLN A 115 6.365 15.793 3.302 1.00 51.54 O ATOM 1353 NE2 GLN A 115 5.806 13.763 2.618 1.00 63.43 N ATOM 0 H GLN A 115 7.782 15.684 -1.605 1.00 51.52 H new ATOM 0 HA GLN A 115 5.584 17.183 -0.973 1.00 62.02 H new ATOM 0 HB2 GLN A 115 7.852 15.815 0.380 1.00 45.25 H new ATOM 0 HB3 GLN A 115 7.198 17.140 1.322 1.00 45.25 H new ATOM 0 HG2 GLN A 115 4.862 16.103 0.884 1.00 65.25 H new ATOM 0 HG3 GLN A 115 5.713 14.689 0.292 1.00 65.25 H new ATOM 0 HE21 GLN A 115 5.485 13.157 1.863 1.00 63.43 H new ATOM 0 HE22 GLN A 115 5.994 13.372 3.541 1.00 63.43 H new