USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 27 TYR OH : rot 60:sc= -1.29 USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= -0.13 (180deg=-0.793) USER MOD Single : A 33 TYR OH : rot 139:sc= 1.35 USER MOD Single : A 34 ASN : amide:sc= -1.93 X(o=-1.9,f=-2.1) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.1!) USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= 0.00136 (180deg=0.00126) USER MOD Single : A 46 TYR OH : rot -165:sc= -0.964 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= -0.311 (180deg=-0.312) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 9:sc= 0.0201 USER MOD Single : A 52 THR OG1 : rot -145:sc= -0.516 USER MOD Single : A 53 THR OG1 : rot 33:sc= 1.01 USER MOD Single : A 54 SER OG : rot 180:sc= -0.636 USER MOD Single : A 57 SER OG : rot 63:sc= 0.261 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -84:sc= -0.767 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.395 10.962 -19.179 1.00 71.51 N ATOM 409 CA TYR A 27 5.109 10.371 -17.876 1.00 41.04 C ATOM 410 C TYR A 27 4.844 8.874 -18.004 1.00 45.20 C ATOM 411 O TYR A 27 3.946 8.452 -18.733 1.00 25.55 O ATOM 412 CB TYR A 27 3.904 11.061 -17.234 1.00 52.33 C ATOM 413 CG TYR A 27 2.987 10.113 -16.494 1.00 63.50 C ATOM 414 CD1 TYR A 27 3.409 9.471 -15.336 1.00 33.20 C ATOM 415 CD2 TYR A 27 1.701 9.859 -16.952 1.00 44.33 C ATOM 416 CE1 TYR A 27 2.575 8.604 -14.657 1.00 33.34 C ATOM 417 CE2 TYR A 27 0.860 8.995 -16.279 1.00 42.22 C ATOM 418 CZ TYR A 27 1.301 8.369 -15.132 1.00 54.03 C ATOM 419 OH TYR A 27 0.467 7.506 -14.459 1.00 73.34 O ATOM 0 HA TYR A 27 5.983 10.514 -17.240 1.00 41.04 H new ATOM 0 HB2 TYR A 27 4.259 11.824 -16.542 1.00 52.33 H new ATOM 0 HB3 TYR A 27 3.334 11.574 -18.009 1.00 52.33 H new ATOM 0 HD1 TYR A 27 4.405 9.653 -14.961 1.00 33.20 H new ATOM 0 HD2 TYR A 27 1.352 10.346 -17.851 1.00 44.33 H new ATOM 0 HE1 TYR A 27 2.918 8.113 -13.759 1.00 33.34 H new ATOM 0 HE2 TYR A 27 -0.138 8.810 -16.649 1.00 42.22 H new ATOM 0 HH TYR A 27 0.324 7.834 -13.547 1.00 73.34 H new ATOM 429 N GLU A 28 5.632 8.077 -17.290 1.00 22.22 N ATOM 430 CA GLU A 28 5.483 6.627 -17.322 1.00 73.23 C ATOM 431 C GLU A 28 4.620 6.142 -16.161 1.00 41.22 C ATOM 432 O GLU A 28 5.036 6.143 -15.003 1.00 42.02 O ATOM 433 CB GLU A 28 6.855 5.950 -17.270 1.00 1.10 C ATOM 434 CG GLU A 28 7.178 5.135 -18.511 1.00 72.52 C ATOM 435 CD GLU A 28 7.890 3.836 -18.186 1.00 42.12 C ATOM 436 OE1 GLU A 28 7.444 3.131 -17.258 1.00 24.33 O ATOM 437 OE2 GLU A 28 8.893 3.524 -18.862 1.00 4.40 O ATOM 0 H GLU A 28 6.380 8.411 -16.682 1.00 22.22 H new ATOM 0 HA GLU A 28 4.988 6.359 -18.256 1.00 73.23 H new ATOM 0 HB2 GLU A 28 7.622 6.712 -17.136 1.00 1.10 H new ATOM 0 HB3 GLU A 28 6.897 5.299 -16.397 1.00 1.10 H new ATOM 0 HG2 GLU A 28 6.255 4.915 -19.047 1.00 72.52 H new ATOM 0 HG3 GLU A 28 7.801 5.729 -19.180 1.00 72.52 H new ATOM 444 N PRO A 29 3.387 5.718 -16.478 1.00 61.14 N ATOM 445 CA PRO A 29 2.439 5.223 -15.477 1.00 4.05 C ATOM 446 C PRO A 29 2.860 3.877 -14.896 1.00 3.10 C ATOM 447 O PRO A 29 3.131 2.929 -15.632 1.00 42.25 O ATOM 448 CB PRO A 29 1.134 5.081 -16.263 1.00 42.11 C ATOM 449 CG PRO A 29 1.563 4.889 -17.677 1.00 4.30 C ATOM 450 CD PRO A 29 2.825 5.689 -17.838 1.00 74.25 C ATOM 0 HA PRO A 29 2.365 5.892 -14.620 1.00 4.05 H new ATOM 0 HB2 PRO A 29 0.548 4.233 -15.908 1.00 42.11 H new ATOM 0 HB3 PRO A 29 0.509 5.967 -16.156 1.00 42.11 H new ATOM 0 HG2 PRO A 29 1.739 3.835 -17.892 1.00 4.30 H new ATOM 0 HG3 PRO A 29 0.793 5.231 -18.368 1.00 4.30 H new ATOM 0 HD2 PRO A 29 3.510 5.221 -18.546 1.00 74.25 H new ATOM 0 HD3 PRO A 29 2.620 6.693 -18.209 1.00 74.25 H new ATOM 458 N GLY A 30 2.912 3.799 -13.569 1.00 43.42 N ATOM 459 CA GLY A 30 3.299 2.565 -12.913 1.00 24.42 C ATOM 460 C GLY A 30 4.680 2.647 -12.292 1.00 51.53 C ATOM 461 O GLY A 30 5.333 1.627 -12.074 1.00 5.10 O ATOM 0 H GLY A 30 2.693 4.569 -12.937 1.00 43.42 H new ATOM 0 HA2 GLY A 30 2.570 2.324 -12.139 1.00 24.42 H new ATOM 0 HA3 GLY A 30 3.277 1.750 -13.637 1.00 24.42 H new ATOM 465 N LYS A 31 5.127 3.865 -12.009 1.00 65.53 N ATOM 466 CA LYS A 31 6.440 4.079 -11.410 1.00 64.52 C ATOM 467 C LYS A 31 6.395 5.213 -10.390 1.00 35.34 C ATOM 468 O LYS A 31 6.062 6.349 -10.725 1.00 73.03 O ATOM 469 CB LYS A 31 7.473 4.396 -12.494 1.00 11.25 C ATOM 470 CG LYS A 31 8.653 3.440 -12.507 1.00 43.01 C ATOM 471 CD LYS A 31 9.975 4.189 -12.550 1.00 33.42 C ATOM 472 CE LYS A 31 10.720 4.083 -11.228 1.00 12.33 C ATOM 473 NZ LYS A 31 11.008 2.667 -10.867 1.00 33.43 N ATOM 0 H LYS A 31 4.600 4.720 -12.185 1.00 65.53 H new ATOM 0 HA LYS A 31 6.730 3.162 -10.896 1.00 64.52 H new ATOM 0 HB2 LYS A 31 6.985 4.371 -13.468 1.00 11.25 H new ATOM 0 HB3 LYS A 31 7.841 5.412 -12.348 1.00 11.25 H new ATOM 0 HG2 LYS A 31 8.620 2.808 -11.620 1.00 43.01 H new ATOM 0 HG3 LYS A 31 8.579 2.780 -13.372 1.00 43.01 H new ATOM 0 HD2 LYS A 31 10.595 3.788 -13.351 1.00 33.42 H new ATOM 0 HD3 LYS A 31 9.792 5.238 -12.783 1.00 33.42 H new ATOM 0 HE2 LYS A 31 11.655 4.639 -11.292 1.00 12.33 H new ATOM 0 HE3 LYS A 31 10.128 4.546 -10.439 1.00 12.33 H new ATOM 0 HZ1 LYS A 31 11.894 2.620 -10.324 1.00 33.43 H new ATOM 0 HZ2 LYS A 31 10.228 2.290 -10.291 1.00 33.43 H new ATOM 0 HZ3 LYS A 31 11.104 2.100 -11.734 1.00 33.43 H new ATOM 487 N GLU A 32 6.732 4.895 -9.144 1.00 62.51 N ATOM 488 CA GLU A 32 6.731 5.889 -8.076 1.00 35.14 C ATOM 489 C GLU A 32 7.473 7.150 -8.505 1.00 42.42 C ATOM 490 O GLU A 32 8.352 7.105 -9.367 1.00 31.54 O ATOM 491 CB GLU A 32 7.373 5.311 -6.812 1.00 44.12 C ATOM 492 CG GLU A 32 8.767 4.753 -7.039 1.00 31.35 C ATOM 493 CD GLU A 32 8.931 3.350 -6.486 1.00 2.21 C ATOM 494 OE1 GLU A 32 8.173 2.454 -6.911 1.00 52.44 O ATOM 495 OE2 GLU A 32 9.815 3.149 -5.628 1.00 53.00 O ATOM 0 H GLU A 32 7.009 3.959 -8.849 1.00 62.51 H new ATOM 0 HA GLU A 32 5.696 6.154 -7.862 1.00 35.14 H new ATOM 0 HB2 GLU A 32 7.422 6.090 -6.051 1.00 44.12 H new ATOM 0 HB3 GLU A 32 6.734 4.520 -6.419 1.00 44.12 H new ATOM 0 HG2 GLU A 32 8.982 4.746 -8.108 1.00 31.35 H new ATOM 0 HG3 GLU A 32 9.499 5.412 -6.571 1.00 31.35 H new ATOM 502 N TYR A 33 7.111 8.277 -7.901 1.00 53.51 N ATOM 503 CA TYR A 33 7.739 9.552 -8.223 1.00 64.53 C ATOM 504 C TYR A 33 8.010 10.360 -6.957 1.00 24.11 C ATOM 505 O TYR A 33 7.083 10.780 -6.265 1.00 52.04 O ATOM 506 CB TYR A 33 6.851 10.356 -9.174 1.00 24.32 C ATOM 507 CG TYR A 33 6.762 9.766 -10.563 1.00 3.11 C ATOM 508 CD1 TYR A 33 7.863 9.768 -11.411 1.00 14.52 C ATOM 509 CD2 TYR A 33 5.578 9.208 -11.027 1.00 52.43 C ATOM 510 CE1 TYR A 33 7.785 9.229 -12.681 1.00 52.22 C ATOM 511 CE2 TYR A 33 5.492 8.667 -12.295 1.00 54.12 C ATOM 512 CZ TYR A 33 6.598 8.680 -13.119 1.00 33.54 C ATOM 513 OH TYR A 33 6.517 8.143 -14.383 1.00 51.43 O ATOM 0 H TYR A 33 6.386 8.333 -7.186 1.00 53.51 H new ATOM 0 HA TYR A 33 8.691 9.346 -8.712 1.00 64.53 H new ATOM 0 HB2 TYR A 33 5.848 10.423 -8.752 1.00 24.32 H new ATOM 0 HB3 TYR A 33 7.236 11.373 -9.244 1.00 24.32 H new ATOM 0 HD1 TYR A 33 8.794 10.198 -11.072 1.00 14.52 H new ATOM 0 HD2 TYR A 33 4.709 9.197 -10.385 1.00 52.43 H new ATOM 0 HE1 TYR A 33 8.650 9.238 -13.328 1.00 52.22 H new ATOM 0 HE2 TYR A 33 4.564 8.236 -12.639 1.00 54.12 H new ATOM 0 HH TYR A 33 5.994 7.315 -14.354 1.00 51.43 H new ATOM 523 N ASN A 34 9.288 10.575 -6.661 1.00 53.24 N ATOM 524 CA ASN A 34 9.683 11.333 -5.480 1.00 13.30 C ATOM 525 C ASN A 34 9.609 12.833 -5.746 1.00 12.13 C ATOM 526 O ASN A 34 9.323 13.261 -6.864 1.00 3.01 O ATOM 527 CB ASN A 34 11.101 10.948 -5.053 1.00 42.15 C ATOM 528 CG ASN A 34 11.165 9.565 -4.437 1.00 32.00 C ATOM 529 OD1 ASN A 34 11.538 9.407 -3.274 1.00 55.35 O ATOM 530 ND2 ASN A 34 10.799 8.553 -5.215 1.00 73.42 N ATOM 0 H ASN A 34 10.068 10.235 -7.223 1.00 53.24 H new ATOM 0 HA ASN A 34 8.990 11.091 -4.675 1.00 13.30 H new ATOM 0 HB2 ASN A 34 11.761 10.988 -5.919 1.00 42.15 H new ATOM 0 HB3 ASN A 34 11.472 11.680 -4.335 1.00 42.15 H new ATOM 0 HD21 ASN A 34 10.820 7.599 -4.855 1.00 73.42 H new ATOM 0 HD22 ASN A 34 10.497 8.730 -6.173 1.00 73.42 H new ATOM 537 N GLN A 35 9.869 13.626 -4.711 1.00 12.33 N ATOM 538 CA GLN A 35 9.830 15.078 -4.833 1.00 34.43 C ATOM 539 C GLN A 35 10.958 15.578 -5.730 1.00 61.33 C ATOM 540 O GLN A 35 12.118 15.211 -5.549 1.00 33.30 O ATOM 541 CB GLN A 35 9.934 15.729 -3.453 1.00 4.30 C ATOM 542 CG GLN A 35 11.288 15.541 -2.791 1.00 24.54 C ATOM 543 CD GLN A 35 11.346 16.140 -1.399 1.00 12.33 C ATOM 544 OE1 GLN A 35 11.885 17.228 -1.200 1.00 4.30 O ATOM 545 NE2 GLN A 35 10.788 15.429 -0.426 1.00 22.13 N ATOM 0 H GLN A 35 10.109 13.287 -3.779 1.00 12.33 H new ATOM 0 HA GLN A 35 8.878 15.355 -5.287 1.00 34.43 H new ATOM 0 HB2 GLN A 35 9.730 16.796 -3.548 1.00 4.30 H new ATOM 0 HB3 GLN A 35 9.162 15.313 -2.806 1.00 4.30 H new ATOM 0 HG2 GLN A 35 11.516 14.477 -2.734 1.00 24.54 H new ATOM 0 HG3 GLN A 35 12.058 15.999 -3.412 1.00 24.54 H new ATOM 0 HE21 GLN A 35 10.352 14.531 -0.636 1.00 22.13 H new ATOM 0 HE22 GLN A 35 10.796 15.781 0.531 1.00 22.13 H new ATOM 554 N GLY A 36 10.608 16.419 -6.698 1.00 75.04 N ATOM 555 CA GLY A 36 11.602 16.956 -7.610 1.00 30.50 C ATOM 556 C GLY A 36 11.549 16.303 -8.977 1.00 11.41 C ATOM 557 O GLY A 36 11.997 16.881 -9.967 1.00 25.23 O ATOM 0 H GLY A 36 9.654 16.738 -6.867 1.00 75.04 H new ATOM 0 HA2 GLY A 36 11.449 18.030 -7.718 1.00 30.50 H new ATOM 0 HA3 GLY A 36 12.595 16.817 -7.183 1.00 30.50 H new ATOM 561 N ASP A 37 11.000 15.094 -9.032 1.00 3.45 N ATOM 562 CA ASP A 37 10.890 14.361 -10.288 1.00 41.31 C ATOM 563 C ASP A 37 10.105 15.166 -11.320 1.00 43.03 C ATOM 564 O ASP A 37 9.022 15.675 -11.031 1.00 43.11 O ATOM 565 CB ASP A 37 10.214 13.009 -10.056 1.00 44.15 C ATOM 566 CG ASP A 37 8.946 12.848 -10.872 1.00 0.24 C ATOM 567 OD1 ASP A 37 7.868 13.246 -10.380 1.00 74.34 O ATOM 568 OD2 ASP A 37 9.031 12.326 -12.002 1.00 54.32 O ATOM 0 H ASP A 37 10.624 14.601 -8.222 1.00 3.45 H new ATOM 0 HA ASP A 37 11.896 14.194 -10.673 1.00 41.31 H new ATOM 0 HB2 ASP A 37 10.910 12.210 -10.310 1.00 44.15 H new ATOM 0 HB3 ASP A 37 9.978 12.901 -8.997 1.00 44.15 H new ATOM 573 N ILE A 38 10.659 15.277 -12.522 1.00 73.41 N ATOM 574 CA ILE A 38 10.012 16.019 -13.596 1.00 5.53 C ATOM 575 C ILE A 38 9.727 15.119 -14.793 1.00 71.21 C ATOM 576 O ILE A 38 10.597 14.374 -15.244 1.00 34.12 O ATOM 577 CB ILE A 38 10.873 17.210 -14.057 1.00 20.42 C ATOM 578 CG1 ILE A 38 11.130 18.164 -12.889 1.00 25.35 C ATOM 579 CG2 ILE A 38 10.196 17.941 -15.206 1.00 5.30 C ATOM 580 CD1 ILE A 38 12.581 18.227 -12.467 1.00 34.33 C ATOM 0 H ILE A 38 11.555 14.862 -12.777 1.00 73.41 H new ATOM 0 HA ILE A 38 9.071 16.395 -13.195 1.00 5.53 H new ATOM 0 HB ILE A 38 11.832 16.830 -14.409 1.00 20.42 H new ATOM 0 HG12 ILE A 38 10.798 19.164 -13.168 1.00 25.35 H new ATOM 0 HG13 ILE A 38 10.526 17.853 -12.037 1.00 25.35 H new ATOM 0 HG21 ILE A 38 10.817 18.780 -15.520 1.00 5.30 H new ATOM 0 HG22 ILE A 38 10.060 17.256 -16.043 1.00 5.30 H new ATOM 0 HG23 ILE A 38 9.224 18.311 -14.879 1.00 5.30 H new ATOM 0 HD11 ILE A 38 12.688 18.923 -11.635 1.00 34.33 H new ATOM 0 HD12 ILE A 38 12.913 17.236 -12.157 1.00 34.33 H new ATOM 0 HD13 ILE A 38 13.189 18.568 -13.305 1.00 34.33 H new ATOM 592 N VAL A 39 8.503 15.194 -15.306 1.00 52.33 N ATOM 593 CA VAL A 39 8.104 14.388 -16.455 1.00 25.55 C ATOM 594 C VAL A 39 7.141 15.153 -17.354 1.00 12.45 C ATOM 595 O VAL A 39 6.326 15.943 -16.878 1.00 73.14 O ATOM 596 CB VAL A 39 7.439 13.071 -16.011 1.00 75.41 C ATOM 597 CG1 VAL A 39 8.305 12.355 -14.985 1.00 70.30 C ATOM 598 CG2 VAL A 39 6.049 13.337 -15.454 1.00 42.13 C ATOM 0 H VAL A 39 7.770 15.805 -14.944 1.00 52.33 H new ATOM 0 HA VAL A 39 9.012 14.159 -17.013 1.00 25.55 H new ATOM 0 HB VAL A 39 7.338 12.424 -16.882 1.00 75.41 H new ATOM 0 HG11 VAL A 39 7.819 11.427 -14.683 1.00 70.30 H new ATOM 0 HG12 VAL A 39 9.277 12.130 -15.423 1.00 70.30 H new ATOM 0 HG13 VAL A 39 8.440 12.995 -14.113 1.00 70.30 H new ATOM 0 HG21 VAL A 39 5.594 12.396 -15.145 1.00 42.13 H new ATOM 0 HG22 VAL A 39 6.123 14.003 -14.594 1.00 42.13 H new ATOM 0 HG23 VAL A 39 5.432 13.803 -16.222 1.00 42.13 H new ATOM 608 N GLU A 40 7.238 14.911 -18.658 1.00 32.25 N ATOM 609 CA GLU A 40 6.375 15.578 -19.625 1.00 61.01 C ATOM 610 C GLU A 40 5.087 14.787 -19.841 1.00 21.42 C ATOM 611 O GLU A 40 5.086 13.557 -19.793 1.00 52.23 O ATOM 612 CB GLU A 40 7.106 15.756 -20.957 1.00 42.50 C ATOM 613 CG GLU A 40 6.207 16.229 -22.087 1.00 4.45 C ATOM 614 CD GLU A 40 6.943 16.352 -23.406 1.00 62.34 C ATOM 615 OE1 GLU A 40 8.178 16.535 -23.382 1.00 1.21 O ATOM 616 OE2 GLU A 40 6.284 16.265 -24.463 1.00 44.33 O ATOM 0 H GLU A 40 7.906 14.258 -19.068 1.00 32.25 H new ATOM 0 HA GLU A 40 6.117 16.559 -19.227 1.00 61.01 H new ATOM 0 HB2 GLU A 40 7.916 16.473 -20.824 1.00 42.50 H new ATOM 0 HB3 GLU A 40 7.563 14.808 -21.240 1.00 42.50 H new ATOM 0 HG2 GLU A 40 5.377 15.532 -22.202 1.00 4.45 H new ATOM 0 HG3 GLU A 40 5.777 17.195 -21.824 1.00 4.45 H new ATOM 623 N TYR A 41 3.993 15.503 -20.078 1.00 32.44 N ATOM 624 CA TYR A 41 2.699 14.869 -20.298 1.00 2.00 C ATOM 625 C TYR A 41 1.789 15.766 -21.132 1.00 41.41 C ATOM 626 O TYR A 41 1.540 16.918 -20.778 1.00 14.21 O ATOM 627 CB TYR A 41 2.030 14.549 -18.959 1.00 15.43 C ATOM 628 CG TYR A 41 0.620 14.022 -19.098 1.00 54.44 C ATOM 629 CD1 TYR A 41 -0.458 14.889 -19.224 1.00 25.33 C ATOM 630 CD2 TYR A 41 0.366 12.655 -19.104 1.00 41.53 C ATOM 631 CE1 TYR A 41 -1.748 14.412 -19.349 1.00 70.01 C ATOM 632 CE2 TYR A 41 -0.921 12.169 -19.232 1.00 45.40 C ATOM 633 CZ TYR A 41 -1.975 13.052 -19.354 1.00 12.23 C ATOM 634 OH TYR A 41 -3.258 12.571 -19.480 1.00 63.10 O ATOM 0 H TYR A 41 3.977 16.522 -20.123 1.00 32.44 H new ATOM 0 HA TYR A 41 2.865 13.941 -20.845 1.00 2.00 H new ATOM 0 HB2 TYR A 41 2.633 13.813 -18.428 1.00 15.43 H new ATOM 0 HB3 TYR A 41 2.013 15.450 -18.346 1.00 15.43 H new ATOM 0 HD1 TYR A 41 -0.284 15.955 -19.224 1.00 25.33 H new ATOM 0 HD2 TYR A 41 1.188 11.962 -19.007 1.00 41.53 H new ATOM 0 HE1 TYR A 41 -2.575 15.101 -19.442 1.00 70.01 H new ATOM 0 HE2 TYR A 41 -1.101 11.104 -19.237 1.00 45.40 H new ATOM 0 HH TYR A 41 -3.243 11.591 -19.466 1.00 63.10 H new ATOM 644 N ASN A 42 1.295 15.227 -22.243 1.00 63.30 N ATOM 645 CA ASN A 42 0.413 15.977 -23.129 1.00 5.12 C ATOM 646 C ASN A 42 1.067 17.283 -23.571 1.00 14.11 C ATOM 647 O ASN A 42 0.384 18.256 -23.886 1.00 52.41 O ATOM 648 CB ASN A 42 -0.916 16.271 -22.429 1.00 25.24 C ATOM 649 CG ASN A 42 -2.061 16.438 -23.409 1.00 63.23 C ATOM 650 OD1 ASN A 42 -1.909 16.191 -24.606 1.00 13.23 O ATOM 651 ND2 ASN A 42 -3.215 16.860 -22.905 1.00 73.00 N ATOM 0 H ASN A 42 1.491 14.274 -22.550 1.00 63.30 H new ATOM 0 HA ASN A 42 0.225 15.369 -24.013 1.00 5.12 H new ATOM 0 HB2 ASN A 42 -1.147 15.460 -21.739 1.00 25.24 H new ATOM 0 HB3 ASN A 42 -0.817 17.178 -21.833 1.00 25.24 H new ATOM 0 HD21 ASN A 42 -4.021 16.992 -23.516 1.00 73.00 H new ATOM 0 HD22 ASN A 42 -3.295 17.052 -21.907 1.00 73.00 H new ATOM 658 N GLY A 43 2.396 17.293 -23.594 1.00 25.21 N ATOM 659 CA GLY A 43 3.121 18.484 -23.999 1.00 54.41 C ATOM 660 C GLY A 43 3.288 19.476 -22.867 1.00 31.24 C ATOM 661 O GLY A 43 3.476 20.670 -23.099 1.00 24.20 O ATOM 0 H GLY A 43 2.983 16.499 -23.340 1.00 25.21 H new ATOM 0 HA2 GLY A 43 4.103 18.197 -24.374 1.00 54.41 H new ATOM 0 HA3 GLY A 43 2.593 18.964 -24.823 1.00 54.41 H new ATOM 665 N LYS A 44 3.220 18.982 -21.635 1.00 63.00 N ATOM 666 CA LYS A 44 3.364 19.833 -20.460 1.00 31.34 C ATOM 667 C LYS A 44 4.565 19.404 -19.622 1.00 51.23 C ATOM 668 O LYS A 44 5.299 18.488 -19.995 1.00 62.34 O ATOM 669 CB LYS A 44 2.093 19.784 -19.609 1.00 0.43 C ATOM 670 CG LYS A 44 0.874 20.365 -20.305 1.00 4.11 C ATOM 671 CD LYS A 44 -0.060 21.045 -19.317 1.00 41.23 C ATOM 672 CE LYS A 44 -0.668 22.310 -19.904 1.00 75.42 C ATOM 673 NZ LYS A 44 -1.038 23.290 -18.846 1.00 62.33 N ATOM 0 H LYS A 44 3.066 17.996 -21.425 1.00 63.00 H new ATOM 0 HA LYS A 44 3.526 20.855 -20.801 1.00 31.34 H new ATOM 0 HB2 LYS A 44 1.887 18.749 -19.337 1.00 0.43 H new ATOM 0 HB3 LYS A 44 2.266 20.329 -18.681 1.00 0.43 H new ATOM 0 HG2 LYS A 44 1.193 21.084 -21.060 1.00 4.11 H new ATOM 0 HG3 LYS A 44 0.339 19.571 -20.826 1.00 4.11 H new ATOM 0 HD2 LYS A 44 -0.855 20.356 -19.033 1.00 41.23 H new ATOM 0 HD3 LYS A 44 0.488 21.292 -18.407 1.00 41.23 H new ATOM 0 HE2 LYS A 44 0.042 22.769 -20.592 1.00 75.42 H new ATOM 0 HE3 LYS A 44 -1.553 22.052 -20.485 1.00 75.42 H new ATOM 0 HZ1 LYS A 44 -1.480 24.123 -19.284 1.00 62.33 H new ATOM 0 HZ2 LYS A 44 -1.709 22.850 -18.185 1.00 62.33 H new ATOM 0 HZ3 LYS A 44 -0.184 23.582 -18.329 1.00 62.33 H new ATOM 687 N LEU A 45 4.758 20.070 -18.489 1.00 31.24 N ATOM 688 CA LEU A 45 5.869 19.757 -17.596 1.00 54.42 C ATOM 689 C LEU A 45 5.454 19.904 -16.137 1.00 63.00 C ATOM 690 O LEU A 45 5.193 21.011 -15.664 1.00 20.42 O ATOM 691 CB LEU A 45 7.061 20.668 -17.895 1.00 43.43 C ATOM 692 CG LEU A 45 7.983 20.219 -19.029 1.00 14.42 C ATOM 693 CD1 LEU A 45 9.102 21.227 -19.240 1.00 4.34 C ATOM 694 CD2 LEU A 45 8.554 18.838 -18.736 1.00 1.21 C ATOM 0 H LEU A 45 4.160 20.830 -18.167 1.00 31.24 H new ATOM 0 HA LEU A 45 6.160 18.721 -17.767 1.00 54.42 H new ATOM 0 HB2 LEU A 45 6.682 21.662 -18.134 1.00 43.43 H new ATOM 0 HB3 LEU A 45 7.656 20.764 -16.987 1.00 43.43 H new ATOM 0 HG LEU A 45 7.397 20.162 -19.946 1.00 14.42 H new ATOM 0 HD11 LEU A 45 9.747 20.890 -20.051 1.00 4.34 H new ATOM 0 HD12 LEU A 45 8.675 22.197 -19.496 1.00 4.34 H new ATOM 0 HD13 LEU A 45 9.687 21.318 -18.325 1.00 4.34 H new ATOM 0 HD21 LEU A 45 9.208 18.534 -19.553 1.00 1.21 H new ATOM 0 HD22 LEU A 45 9.124 18.870 -17.808 1.00 1.21 H new ATOM 0 HD23 LEU A 45 7.739 18.121 -18.637 1.00 1.21 H new ATOM 706 N TYR A 46 5.396 18.784 -15.427 1.00 11.52 N ATOM 707 CA TYR A 46 5.012 18.788 -14.020 1.00 52.23 C ATOM 708 C TYR A 46 6.159 18.300 -13.142 1.00 24.43 C ATOM 709 O TYR A 46 7.034 17.560 -13.594 1.00 44.12 O ATOM 710 CB TYR A 46 3.779 17.909 -13.803 1.00 53.32 C ATOM 711 CG TYR A 46 2.591 18.313 -14.647 1.00 73.24 C ATOM 712 CD1 TYR A 46 1.703 19.288 -14.211 1.00 25.02 C ATOM 713 CD2 TYR A 46 2.358 17.720 -15.882 1.00 0.02 C ATOM 714 CE1 TYR A 46 0.616 19.660 -14.978 1.00 53.41 C ATOM 715 CE2 TYR A 46 1.274 18.087 -16.657 1.00 34.23 C ATOM 716 CZ TYR A 46 0.406 19.055 -16.201 1.00 62.44 C ATOM 717 OH TYR A 46 -0.674 19.424 -16.969 1.00 61.10 O ATOM 0 H TYR A 46 5.610 17.860 -15.803 1.00 11.52 H new ATOM 0 HA TYR A 46 4.773 19.813 -13.738 1.00 52.23 H new ATOM 0 HB2 TYR A 46 4.037 16.874 -14.026 1.00 53.32 H new ATOM 0 HB3 TYR A 46 3.496 17.947 -12.751 1.00 53.32 H new ATOM 0 HD1 TYR A 46 1.865 19.764 -13.255 1.00 25.02 H new ATOM 0 HD2 TYR A 46 3.035 16.960 -16.242 1.00 0.02 H new ATOM 0 HE1 TYR A 46 -0.065 20.419 -14.623 1.00 53.41 H new ATOM 0 HE2 TYR A 46 1.108 17.617 -17.615 1.00 34.23 H new ATOM 0 HH TYR A 46 -0.819 18.757 -17.672 1.00 61.10 H new ATOM 727 N LYS A 47 6.149 18.719 -11.881 1.00 1.13 N ATOM 728 CA LYS A 47 7.186 18.325 -10.934 1.00 32.31 C ATOM 729 C LYS A 47 6.573 17.839 -9.625 1.00 62.10 C ATOM 730 O LYS A 47 5.948 18.611 -8.898 1.00 11.04 O ATOM 731 CB LYS A 47 8.130 19.498 -10.663 1.00 63.22 C ATOM 732 CG LYS A 47 9.082 19.258 -9.504 1.00 61.05 C ATOM 733 CD LYS A 47 10.463 19.827 -9.789 1.00 50.31 C ATOM 734 CE LYS A 47 10.879 20.836 -8.730 1.00 12.01 C ATOM 735 NZ LYS A 47 9.945 21.995 -8.670 1.00 1.25 N ATOM 0 H LYS A 47 5.433 19.332 -11.491 1.00 1.13 H new ATOM 0 HA LYS A 47 7.752 17.505 -11.375 1.00 32.31 H new ATOM 0 HB2 LYS A 47 8.711 19.701 -11.563 1.00 63.22 H new ATOM 0 HB3 LYS A 47 7.538 20.390 -10.457 1.00 63.22 H new ATOM 0 HG2 LYS A 47 8.679 19.715 -8.600 1.00 61.05 H new ATOM 0 HG3 LYS A 47 9.161 18.188 -9.312 1.00 61.05 H new ATOM 0 HD2 LYS A 47 11.191 19.017 -9.827 1.00 50.31 H new ATOM 0 HD3 LYS A 47 10.466 20.304 -10.769 1.00 50.31 H new ATOM 0 HE2 LYS A 47 10.914 20.347 -7.756 1.00 12.01 H new ATOM 0 HE3 LYS A 47 11.887 21.192 -8.944 1.00 12.01 H new ATOM 0 HZ1 LYS A 47 10.263 22.660 -7.936 1.00 1.25 H new ATOM 0 HZ2 LYS A 47 9.931 22.477 -9.591 1.00 1.25 H new ATOM 0 HZ3 LYS A 47 8.988 21.658 -8.441 1.00 1.25 H new ATOM 749 N ALA A 48 6.757 16.556 -9.331 1.00 5.54 N ATOM 750 CA ALA A 48 6.224 15.969 -8.108 1.00 72.31 C ATOM 751 C ALA A 48 6.686 16.746 -6.880 1.00 0.52 C ATOM 752 O ALA A 48 7.884 16.889 -6.636 1.00 65.22 O ATOM 753 CB ALA A 48 6.641 14.509 -7.998 1.00 64.21 C ATOM 0 H ALA A 48 7.271 15.904 -9.923 1.00 5.54 H new ATOM 0 HA ALA A 48 5.136 16.023 -8.152 1.00 72.31 H new ATOM 0 HB1 ALA A 48 6.236 14.083 -7.080 1.00 64.21 H new ATOM 0 HB2 ALA A 48 6.257 13.955 -8.855 1.00 64.21 H new ATOM 0 HB3 ALA A 48 7.729 14.442 -7.980 1.00 64.21 H new ATOM 759 N LYS A 49 5.727 17.248 -6.108 1.00 42.24 N ATOM 760 CA LYS A 49 6.033 18.010 -4.904 1.00 64.24 C ATOM 761 C LYS A 49 6.556 17.097 -3.800 1.00 62.51 C ATOM 762 O LYS A 49 7.576 17.386 -3.173 1.00 73.12 O ATOM 763 CB LYS A 49 4.790 18.757 -4.418 1.00 4.22 C ATOM 764 CG LYS A 49 4.185 19.679 -5.462 1.00 73.32 C ATOM 765 CD LYS A 49 2.889 20.302 -4.973 1.00 52.13 C ATOM 766 CE LYS A 49 2.661 21.673 -5.592 1.00 52.44 C ATOM 767 NZ LYS A 49 1.909 22.576 -4.679 1.00 24.52 N ATOM 0 H LYS A 49 4.730 17.140 -6.296 1.00 42.24 H new ATOM 0 HA LYS A 49 6.810 18.734 -5.150 1.00 64.24 H new ATOM 0 HB2 LYS A 49 4.039 18.031 -4.108 1.00 4.22 H new ATOM 0 HB3 LYS A 49 5.050 19.342 -3.536 1.00 4.22 H new ATOM 0 HG2 LYS A 49 4.897 20.466 -5.710 1.00 73.32 H new ATOM 0 HG3 LYS A 49 3.997 19.119 -6.378 1.00 73.32 H new ATOM 0 HD2 LYS A 49 2.053 19.647 -5.219 1.00 52.13 H new ATOM 0 HD3 LYS A 49 2.914 20.392 -3.887 1.00 52.13 H new ATOM 0 HE2 LYS A 49 3.622 22.124 -5.839 1.00 52.44 H new ATOM 0 HE3 LYS A 49 2.112 21.562 -6.527 1.00 52.44 H new ATOM 0 HZ1 LYS A 49 1.774 23.500 -5.138 1.00 24.52 H new ATOM 0 HZ2 LYS A 49 0.981 22.158 -4.464 1.00 24.52 H new ATOM 0 HZ3 LYS A 49 2.445 22.702 -3.797 1.00 24.52 H new ATOM 781 N TYR A 50 5.853 15.995 -3.568 1.00 25.20 N ATOM 782 CA TYR A 50 6.245 15.040 -2.539 1.00 70.42 C ATOM 783 C TYR A 50 6.005 13.607 -3.004 1.00 5.45 C ATOM 784 O TYR A 50 5.399 13.377 -4.050 1.00 14.42 O ATOM 785 CB TYR A 50 5.472 15.305 -1.246 1.00 34.52 C ATOM 786 CG TYR A 50 4.042 14.814 -1.285 1.00 24.54 C ATOM 787 CD1 TYR A 50 3.130 15.342 -2.189 1.00 5.45 C ATOM 788 CD2 TYR A 50 3.605 13.822 -0.416 1.00 33.14 C ATOM 789 CE1 TYR A 50 1.823 14.897 -2.226 1.00 51.30 C ATOM 790 CE2 TYR A 50 2.300 13.369 -0.447 1.00 0.02 C ATOM 791 CZ TYR A 50 1.412 13.911 -1.354 1.00 72.31 C ATOM 792 OH TYR A 50 0.112 13.464 -1.389 1.00 1.44 O ATOM 0 H TYR A 50 5.008 15.741 -4.079 1.00 25.20 H new ATOM 0 HA TYR A 50 7.311 15.167 -2.350 1.00 70.42 H new ATOM 0 HB2 TYR A 50 5.990 14.823 -0.417 1.00 34.52 H new ATOM 0 HB3 TYR A 50 5.474 16.376 -1.044 1.00 34.52 H new ATOM 0 HD1 TYR A 50 3.448 16.114 -2.875 1.00 5.45 H new ATOM 0 HD2 TYR A 50 4.297 13.398 0.296 1.00 33.14 H new ATOM 0 HE1 TYR A 50 1.126 15.319 -2.935 1.00 51.30 H new ATOM 0 HE2 TYR A 50 1.977 12.596 0.234 1.00 0.02 H new ATOM 0 HH TYR A 50 -0.341 13.838 -2.173 1.00 1.44 H new ATOM 802 N TRP A 51 6.483 12.649 -2.219 1.00 2.03 N ATOM 803 CA TRP A 51 6.320 11.238 -2.549 1.00 53.24 C ATOM 804 C TRP A 51 4.865 10.920 -2.877 1.00 24.30 C ATOM 805 O TRP A 51 3.993 10.991 -2.011 1.00 5.30 O ATOM 806 CB TRP A 51 6.797 10.363 -1.389 1.00 43.23 C ATOM 807 CG TRP A 51 7.504 9.119 -1.835 1.00 63.15 C ATOM 808 CD1 TRP A 51 8.764 9.035 -2.356 1.00 25.44 C ATOM 809 CD2 TRP A 51 6.992 7.783 -1.801 1.00 1.22 C ATOM 810 NE1 TRP A 51 9.065 7.726 -2.647 1.00 52.14 N ATOM 811 CE2 TRP A 51 7.995 6.939 -2.317 1.00 25.25 C ATOM 812 CE3 TRP A 51 5.784 7.216 -1.385 1.00 64.13 C ATOM 813 CZ2 TRP A 51 7.825 5.561 -2.425 1.00 43.43 C ATOM 814 CZ3 TRP A 51 5.617 5.849 -1.494 1.00 44.53 C ATOM 815 CH2 TRP A 51 6.632 5.034 -2.010 1.00 5.12 C ATOM 0 H TRP A 51 6.987 12.823 -1.349 1.00 2.03 H new ATOM 0 HA TRP A 51 6.926 11.024 -3.429 1.00 53.24 H new ATOM 0 HB2 TRP A 51 7.466 10.945 -0.755 1.00 43.23 H new ATOM 0 HB3 TRP A 51 5.939 10.085 -0.776 1.00 43.23 H new ATOM 0 HD1 TRP A 51 9.426 9.873 -2.516 1.00 25.44 H new ATOM 0 HE1 TRP A 51 9.944 7.395 -3.045 1.00 52.14 H new ATOM 0 HE3 TRP A 51 4.995 7.836 -0.985 1.00 64.13 H new ATOM 0 HZ2 TRP A 51 8.607 4.931 -2.822 1.00 43.43 H new ATOM 0 HZ3 TRP A 51 4.687 5.401 -1.176 1.00 44.53 H new ATOM 0 HH2 TRP A 51 6.470 3.969 -2.082 1.00 5.12 H new ATOM 826 N THR A 52 4.609 10.569 -4.134 1.00 20.43 N ATOM 827 CA THR A 52 3.260 10.241 -4.575 1.00 3.51 C ATOM 828 C THR A 52 3.285 9.441 -5.872 1.00 42.30 C ATOM 829 O THR A 52 4.217 9.559 -6.669 1.00 0.04 O ATOM 830 CB THR A 52 2.413 11.512 -4.785 1.00 13.42 C ATOM 831 OG1 THR A 52 2.543 12.379 -3.653 1.00 11.30 O ATOM 832 CG2 THR A 52 0.948 11.157 -4.993 1.00 24.13 C ATOM 0 H THR A 52 5.319 10.505 -4.864 1.00 20.43 H new ATOM 0 HA THR A 52 2.808 9.638 -3.788 1.00 3.51 H new ATOM 0 HB THR A 52 2.777 12.022 -5.677 1.00 13.42 H new ATOM 0 HG1 THR A 52 1.691 12.834 -3.490 1.00 11.30 H new ATOM 0 HG21 THR A 52 0.370 12.069 -5.139 1.00 24.13 H new ATOM 0 HG22 THR A 52 0.849 10.520 -5.872 1.00 24.13 H new ATOM 0 HG23 THR A 52 0.574 10.627 -4.117 1.00 24.13 H new ATOM 840 N THR A 53 2.254 8.628 -6.081 1.00 31.34 N ATOM 841 CA THR A 53 2.159 7.807 -7.281 1.00 55.20 C ATOM 842 C THR A 53 0.803 7.978 -7.958 1.00 60.12 C ATOM 843 O THR A 53 -0.216 7.504 -7.456 1.00 44.34 O ATOM 844 CB THR A 53 2.375 6.316 -6.961 1.00 55.42 C ATOM 845 OG1 THR A 53 1.298 5.826 -6.155 1.00 52.13 O ATOM 846 CG2 THR A 53 3.695 6.104 -6.237 1.00 14.21 C ATOM 0 H THR A 53 1.473 8.521 -5.434 1.00 31.34 H new ATOM 0 HA THR A 53 2.945 8.143 -7.957 1.00 55.20 H new ATOM 0 HB THR A 53 2.402 5.766 -7.902 1.00 55.42 H new ATOM 0 HG1 THR A 53 0.470 6.291 -6.398 1.00 52.13 H new ATOM 0 HG21 THR A 53 3.826 5.044 -6.022 1.00 14.21 H new ATOM 0 HG22 THR A 53 4.515 6.450 -6.866 1.00 14.21 H new ATOM 0 HG23 THR A 53 3.692 6.666 -5.303 1.00 14.21 H new ATOM 854 N SER A 54 0.799 8.658 -9.100 1.00 44.34 N ATOM 855 CA SER A 54 -0.433 8.896 -9.844 1.00 35.34 C ATOM 856 C SER A 54 -0.166 9.751 -11.078 1.00 72.43 C ATOM 857 O SER A 54 0.756 10.567 -11.112 1.00 44.32 O ATOM 858 CB SER A 54 -1.470 9.579 -8.950 1.00 50.44 C ATOM 859 OG SER A 54 -2.365 10.365 -9.718 1.00 11.42 O ATOM 0 H SER A 54 1.635 9.054 -9.530 1.00 44.34 H new ATOM 0 HA SER A 54 -0.824 7.932 -10.170 1.00 35.34 H new ATOM 0 HB2 SER A 54 -2.028 8.826 -8.393 1.00 50.44 H new ATOM 0 HB3 SER A 54 -0.965 10.208 -8.217 1.00 50.44 H new ATOM 0 HG SER A 54 -3.019 10.790 -9.125 1.00 11.42 H new ATOM 865 N PRO A 55 -0.991 9.562 -12.119 1.00 33.21 N ATOM 866 CA PRO A 55 -0.865 10.306 -13.375 1.00 30.22 C ATOM 867 C PRO A 55 -1.241 11.775 -13.218 1.00 40.32 C ATOM 868 O PRO A 55 -2.007 12.153 -12.332 1.00 22.21 O ATOM 869 CB PRO A 55 -1.850 9.598 -14.307 1.00 52.12 C ATOM 870 CG PRO A 55 -2.857 8.983 -13.398 1.00 31.21 C ATOM 871 CD PRO A 55 -2.110 8.606 -12.149 1.00 5.24 C ATOM 0 HA PRO A 55 0.161 10.313 -13.744 1.00 30.22 H new ATOM 0 HB2 PRO A 55 -2.317 10.301 -14.997 1.00 52.12 H new ATOM 0 HB3 PRO A 55 -1.349 8.842 -14.912 1.00 52.12 H new ATOM 0 HG2 PRO A 55 -3.661 9.684 -13.175 1.00 31.21 H new ATOM 0 HG3 PRO A 55 -3.315 8.108 -13.858 1.00 31.21 H new ATOM 0 HD2 PRO A 55 -2.738 8.695 -11.263 1.00 5.24 H new ATOM 0 HD3 PRO A 55 -1.757 7.575 -12.187 1.00 5.24 H new ATOM 879 N PRO A 56 -0.692 12.626 -14.099 1.00 11.45 N ATOM 880 CA PRO A 56 -0.959 14.067 -14.080 1.00 23.52 C ATOM 881 C PRO A 56 -2.386 14.400 -14.500 1.00 35.03 C ATOM 882 O PRO A 56 -2.888 13.877 -15.496 1.00 62.42 O ATOM 883 CB PRO A 56 0.042 14.625 -15.094 1.00 42.43 C ATOM 884 CG PRO A 56 0.317 13.490 -16.019 1.00 65.24 C ATOM 885 CD PRO A 56 0.229 12.244 -15.183 1.00 3.42 C ATOM 0 HA PRO A 56 -0.854 14.488 -13.080 1.00 23.52 H new ATOM 0 HB2 PRO A 56 -0.371 15.480 -15.629 1.00 42.43 H new ATOM 0 HB3 PRO A 56 0.954 14.966 -14.604 1.00 42.43 H new ATOM 0 HG2 PRO A 56 -0.407 13.466 -16.833 1.00 65.24 H new ATOM 0 HG3 PRO A 56 1.303 13.587 -16.473 1.00 65.24 H new ATOM 0 HD2 PRO A 56 -0.154 11.401 -15.758 1.00 3.42 H new ATOM 0 HD3 PRO A 56 1.205 11.949 -14.796 1.00 3.42 H new ATOM 893 N SER A 57 -3.036 15.270 -13.735 1.00 24.52 N ATOM 894 CA SER A 57 -4.407 15.670 -14.026 1.00 11.43 C ATOM 895 C SER A 57 -4.942 16.605 -12.945 1.00 41.45 C ATOM 896 O SER A 57 -5.154 17.794 -13.188 1.00 20.25 O ATOM 897 CB SER A 57 -5.307 14.437 -14.140 1.00 52.13 C ATOM 898 OG SER A 57 -5.715 14.226 -15.480 1.00 2.20 O ATOM 0 H SER A 57 -2.635 15.712 -12.908 1.00 24.52 H new ATOM 0 HA SER A 57 -4.409 16.203 -14.977 1.00 11.43 H new ATOM 0 HB2 SER A 57 -4.774 13.559 -13.776 1.00 52.13 H new ATOM 0 HB3 SER A 57 -6.184 14.563 -13.505 1.00 52.13 H new ATOM 0 HG SER A 57 -4.929 14.040 -16.036 1.00 2.20 H new ATOM 904 N ASP A 58 -5.159 16.060 -11.754 1.00 31.24 N ATOM 905 CA ASP A 58 -5.668 16.844 -10.635 1.00 11.53 C ATOM 906 C ASP A 58 -4.974 16.450 -9.335 1.00 2.03 C ATOM 907 O ASP A 58 -5.092 15.314 -8.876 1.00 42.40 O ATOM 908 CB ASP A 58 -7.180 16.655 -10.498 1.00 23.14 C ATOM 909 CG ASP A 58 -7.856 17.848 -9.851 1.00 55.33 C ATOM 910 OD1 ASP A 58 -7.281 18.409 -8.895 1.00 3.21 O ATOM 911 OD2 ASP A 58 -8.960 18.220 -10.302 1.00 32.33 O ATOM 0 H ASP A 58 -4.990 15.078 -11.538 1.00 31.24 H new ATOM 0 HA ASP A 58 -5.457 17.895 -10.834 1.00 11.53 H new ATOM 0 HB2 ASP A 58 -7.613 16.486 -11.484 1.00 23.14 H new ATOM 0 HB3 ASP A 58 -7.379 15.762 -9.905 1.00 23.14 H new ATOM 916 N ASP A 59 -4.249 17.396 -8.748 1.00 23.44 N ATOM 917 CA ASP A 59 -3.535 17.149 -7.500 1.00 54.52 C ATOM 918 C ASP A 59 -4.182 17.907 -6.345 1.00 61.32 C ATOM 919 O ASP A 59 -3.743 18.990 -5.959 1.00 43.23 O ATOM 920 CB ASP A 59 -2.068 17.557 -7.638 1.00 35.13 C ATOM 921 CG ASP A 59 -1.879 18.729 -8.579 1.00 54.45 C ATOM 922 OD1 ASP A 59 -1.803 18.500 -9.805 1.00 53.13 O ATOM 923 OD2 ASP A 59 -1.809 19.876 -8.093 1.00 43.20 O ATOM 0 H ASP A 59 -4.140 18.341 -9.116 1.00 23.44 H new ATOM 0 HA ASP A 59 -3.588 16.082 -7.284 1.00 54.52 H new ATOM 0 HB2 ASP A 59 -1.672 17.816 -6.656 1.00 35.13 H new ATOM 0 HB3 ASP A 59 -1.490 16.707 -8.001 1.00 35.13 H new ATOM 928 N PRO A 60 -5.249 17.325 -5.779 1.00 21.14 N ATOM 929 CA PRO A 60 -5.979 17.930 -4.660 1.00 33.04 C ATOM 930 C PRO A 60 -5.168 17.923 -3.368 1.00 24.41 C ATOM 931 O PRO A 60 -5.529 18.583 -2.393 1.00 43.31 O ATOM 932 CB PRO A 60 -7.214 17.037 -4.519 1.00 42.42 C ATOM 933 CG PRO A 60 -6.799 15.722 -5.082 1.00 30.12 C ATOM 934 CD PRO A 60 -5.826 16.034 -6.186 1.00 11.01 C ATOM 0 HA PRO A 60 -6.212 18.979 -4.845 1.00 33.04 H new ATOM 0 HB2 PRO A 60 -7.517 16.943 -3.476 1.00 42.42 H new ATOM 0 HB3 PRO A 60 -8.064 17.449 -5.062 1.00 42.42 H new ATOM 0 HG2 PRO A 60 -6.335 15.099 -4.317 1.00 30.12 H new ATOM 0 HG3 PRO A 60 -7.659 15.172 -5.463 1.00 30.12 H new ATOM 0 HD2 PRO A 60 -5.061 15.263 -6.277 1.00 11.01 H new ATOM 0 HD3 PRO A 60 -6.324 16.104 -7.153 1.00 11.01 H new ATOM 942 N TYR A 61 -4.070 17.174 -3.368 1.00 3.05 N ATOM 943 CA TYR A 61 -3.209 17.081 -2.195 1.00 4.42 C ATOM 944 C TYR A 61 -1.851 17.721 -2.464 1.00 35.22 C ATOM 945 O TYR A 61 -1.009 17.815 -1.572 1.00 73.44 O ATOM 946 CB TYR A 61 -3.026 15.619 -1.787 1.00 30.52 C ATOM 947 CG TYR A 61 -3.261 14.641 -2.915 1.00 34.22 C ATOM 948 CD1 TYR A 61 -2.300 14.439 -3.898 1.00 64.51 C ATOM 949 CD2 TYR A 61 -4.444 13.916 -2.997 1.00 75.55 C ATOM 950 CE1 TYR A 61 -2.510 13.548 -4.932 1.00 31.33 C ATOM 951 CE2 TYR A 61 -4.662 13.020 -4.027 1.00 24.24 C ATOM 952 CZ TYR A 61 -3.693 12.840 -4.991 1.00 22.04 C ATOM 953 OH TYR A 61 -3.906 11.949 -6.019 1.00 5.14 O ATOM 0 H TYR A 61 -3.756 16.623 -4.167 1.00 3.05 H new ATOM 0 HA TYR A 61 -3.689 17.621 -1.379 1.00 4.42 H new ATOM 0 HB2 TYR A 61 -2.015 15.482 -1.403 1.00 30.52 H new ATOM 0 HB3 TYR A 61 -3.711 15.390 -0.970 1.00 30.52 H new ATOM 0 HD1 TYR A 61 -1.372 14.989 -3.853 1.00 64.51 H new ATOM 0 HD2 TYR A 61 -5.205 14.055 -2.244 1.00 75.55 H new ATOM 0 HE1 TYR A 61 -1.753 13.406 -5.689 1.00 31.33 H new ATOM 0 HE2 TYR A 61 -5.587 12.464 -4.076 1.00 24.24 H new ATOM 0 HH TYR A 61 -4.787 11.532 -5.914 1.00 5.14 H new ATOM 963 N GLY A 62 -1.645 18.158 -3.703 1.00 45.42 N ATOM 964 CA GLY A 62 -0.388 18.784 -4.069 1.00 65.15 C ATOM 965 C GLY A 62 0.703 17.771 -4.352 1.00 72.22 C ATOM 966 O GLY A 62 1.809 17.875 -3.822 1.00 43.34 O ATOM 0 H GLY A 62 -2.326 18.090 -4.459 1.00 45.42 H new ATOM 0 HA2 GLY A 62 -0.539 19.407 -4.951 1.00 65.15 H new ATOM 0 HA3 GLY A 62 -0.066 19.444 -3.264 1.00 65.15 H new ATOM 970 N SER A 63 0.392 16.786 -5.189 1.00 5.44 N ATOM 971 CA SER A 63 1.352 15.746 -5.537 1.00 31.54 C ATOM 972 C SER A 63 2.183 16.157 -6.749 1.00 13.04 C ATOM 973 O SER A 63 3.212 15.549 -7.045 1.00 42.43 O ATOM 974 CB SER A 63 0.629 14.428 -5.823 1.00 60.12 C ATOM 975 OG SER A 63 1.404 13.593 -6.665 1.00 24.41 O ATOM 0 H SER A 63 -0.518 16.687 -5.639 1.00 5.44 H new ATOM 0 HA SER A 63 2.022 15.607 -4.689 1.00 31.54 H new ATOM 0 HB2 SER A 63 0.422 13.912 -4.885 1.00 60.12 H new ATOM 0 HB3 SER A 63 -0.333 14.632 -6.294 1.00 60.12 H new ATOM 0 HG SER A 63 1.261 13.849 -7.600 1.00 24.41 H new ATOM 981 N TRP A 64 1.728 17.191 -7.446 1.00 64.12 N ATOM 982 CA TRP A 64 2.427 17.685 -8.627 1.00 30.35 C ATOM 983 C TRP A 64 2.488 19.208 -8.627 1.00 42.44 C ATOM 984 O TRP A 64 1.654 19.871 -8.012 1.00 22.43 O ATOM 985 CB TRP A 64 1.737 17.189 -9.899 1.00 2.23 C ATOM 986 CG TRP A 64 2.066 15.767 -10.237 1.00 1.02 C ATOM 987 CD1 TRP A 64 1.286 14.669 -10.009 1.00 74.24 C ATOM 988 CD2 TRP A 64 3.262 15.290 -10.863 1.00 72.42 C ATOM 989 NE1 TRP A 64 1.927 13.538 -10.456 1.00 54.00 N ATOM 990 CE2 TRP A 64 3.140 13.891 -10.985 1.00 64.51 C ATOM 991 CE3 TRP A 64 4.424 15.908 -11.333 1.00 12.40 C ATOM 992 CZ2 TRP A 64 4.136 13.104 -11.556 1.00 64.51 C ATOM 993 CZ3 TRP A 64 5.412 15.125 -11.901 1.00 31.34 C ATOM 994 CH2 TRP A 64 5.262 13.735 -12.008 1.00 61.24 C ATOM 0 H TRP A 64 0.878 17.704 -7.214 1.00 64.12 H new ATOM 0 HA TRP A 64 3.446 17.300 -8.602 1.00 30.35 H new ATOM 0 HB2 TRP A 64 0.658 17.286 -9.780 1.00 2.23 H new ATOM 0 HB3 TRP A 64 2.025 17.829 -10.733 1.00 2.23 H new ATOM 0 HD1 TRP A 64 0.310 14.687 -9.546 1.00 74.24 H new ATOM 0 HE1 TRP A 64 1.558 12.588 -10.402 1.00 54.00 H new ATOM 0 HE3 TRP A 64 4.548 16.978 -11.254 1.00 12.40 H new ATOM 0 HZ2 TRP A 64 4.024 12.033 -11.639 1.00 64.51 H new ATOM 0 HZ3 TRP A 64 6.314 15.592 -12.268 1.00 31.34 H new ATOM 0 HH2 TRP A 64 6.052 13.151 -12.457 1.00 61.24 H new ATOM 1005 N GLU A 65 3.480 19.757 -9.321 1.00 42.53 N ATOM 1006 CA GLU A 65 3.647 21.203 -9.401 1.00 25.42 C ATOM 1007 C GLU A 65 3.993 21.634 -10.823 1.00 61.21 C ATOM 1008 O GLU A 65 5.127 21.470 -11.275 1.00 2.53 O ATOM 1009 CB GLU A 65 4.741 21.666 -8.436 1.00 74.24 C ATOM 1010 CG GLU A 65 4.936 23.172 -8.412 1.00 52.31 C ATOM 1011 CD GLU A 65 6.054 23.602 -7.483 1.00 3.21 C ATOM 1012 OE1 GLU A 65 6.721 22.716 -6.909 1.00 72.12 O ATOM 1013 OE2 GLU A 65 6.261 24.823 -7.328 1.00 24.50 O ATOM 0 H GLU A 65 4.180 19.222 -9.836 1.00 42.53 H new ATOM 0 HA GLU A 65 2.702 21.668 -9.119 1.00 25.42 H new ATOM 0 HB2 GLU A 65 4.495 21.324 -7.431 1.00 74.24 H new ATOM 0 HB3 GLU A 65 5.682 21.191 -8.713 1.00 74.24 H new ATOM 0 HG2 GLU A 65 5.153 23.522 -9.421 1.00 52.31 H new ATOM 0 HG3 GLU A 65 4.007 23.650 -8.101 1.00 52.31 H new ATOM 1020 N TYR A 66 3.008 22.186 -11.524 1.00 42.10 N ATOM 1021 CA TYR A 66 3.206 22.638 -12.896 1.00 31.13 C ATOM 1022 C TYR A 66 4.227 23.770 -12.955 1.00 23.45 C ATOM 1023 O TYR A 66 3.979 24.872 -12.463 1.00 41.21 O ATOM 1024 CB TYR A 66 1.879 23.101 -13.498 1.00 52.23 C ATOM 1025 CG TYR A 66 2.041 23.937 -14.748 1.00 23.31 C ATOM 1026 CD1 TYR A 66 2.161 25.319 -14.671 1.00 64.14 C ATOM 1027 CD2 TYR A 66 2.073 23.346 -16.005 1.00 23.31 C ATOM 1028 CE1 TYR A 66 2.309 26.088 -15.810 1.00 4.24 C ATOM 1029 CE2 TYR A 66 2.221 24.107 -17.149 1.00 21.15 C ATOM 1030 CZ TYR A 66 2.338 25.477 -17.045 1.00 54.23 C ATOM 1031 OH TYR A 66 2.484 26.239 -18.182 1.00 35.21 O ATOM 0 H TYR A 66 2.065 22.331 -11.164 1.00 42.10 H new ATOM 0 HA TYR A 66 3.588 21.799 -13.477 1.00 31.13 H new ATOM 0 HB2 TYR A 66 1.271 22.227 -13.732 1.00 52.23 H new ATOM 0 HB3 TYR A 66 1.333 23.679 -12.752 1.00 52.23 H new ATOM 0 HD1 TYR A 66 2.138 25.801 -13.705 1.00 64.14 H new ATOM 0 HD2 TYR A 66 1.981 22.273 -16.090 1.00 23.31 H new ATOM 0 HE1 TYR A 66 2.401 27.161 -15.733 1.00 4.24 H new ATOM 0 HE2 TYR A 66 2.245 23.632 -18.118 1.00 21.15 H new ATOM 0 HH TYR A 66 2.486 25.655 -18.969 1.00 35.21 H new ATOM 1041 N LEU A 67 5.376 23.491 -13.559 1.00 73.13 N ATOM 1042 CA LEU A 67 6.436 24.485 -13.684 1.00 61.50 C ATOM 1043 C LEU A 67 6.441 25.104 -15.078 1.00 62.13 C ATOM 1044 O LEU A 67 6.788 26.272 -15.248 1.00 75.34 O ATOM 1045 CB LEU A 67 7.796 23.849 -13.391 1.00 72.21 C ATOM 1046 CG LEU A 67 7.827 22.822 -12.258 1.00 75.45 C ATOM 1047 CD1 LEU A 67 9.203 22.182 -12.156 1.00 12.15 C ATOM 1048 CD2 LEU A 67 7.441 23.474 -10.938 1.00 12.53 C ATOM 0 H LEU A 67 5.598 22.584 -13.970 1.00 73.13 H new ATOM 0 HA LEU A 67 6.247 25.275 -12.957 1.00 61.50 H new ATOM 0 HB2 LEU A 67 8.153 23.367 -14.301 1.00 72.21 H new ATOM 0 HB3 LEU A 67 8.503 24.644 -13.153 1.00 72.21 H new ATOM 0 HG LEU A 67 7.101 22.040 -12.481 1.00 75.45 H new ATOM 0 HD11 LEU A 67 9.206 21.454 -11.345 1.00 12.15 H new ATOM 0 HD12 LEU A 67 9.442 21.681 -13.094 1.00 12.15 H new ATOM 0 HD13 LEU A 67 9.948 22.952 -11.956 1.00 12.15 H new ATOM 0 HD21 LEU A 67 7.468 22.729 -10.143 1.00 12.53 H new ATOM 0 HD22 LEU A 67 8.143 24.275 -10.709 1.00 12.53 H new ATOM 0 HD23 LEU A 67 6.434 23.885 -11.016 1.00 12.53 H new ATOM 1060 N GLY A 68 6.051 24.313 -16.073 1.00 30.10 N ATOM 1061 CA GLY A 68 6.015 24.802 -17.439 1.00 75.42 C ATOM 1062 C GLY A 68 5.422 23.791 -18.401 1.00 72.41 C ATOM 1063 O GLY A 68 4.706 22.879 -17.989 1.00 72.43 O ATOM 0 H GLY A 68 5.759 23.342 -15.957 1.00 30.10 H new ATOM 0 HA2 GLY A 68 5.431 25.721 -17.477 1.00 75.42 H new ATOM 0 HA3 GLY A 68 7.026 25.053 -17.759 1.00 75.42 H new ATOM 1067 N GLU A 69 5.720 23.954 -19.686 1.00 41.43 N ATOM 1068 CA GLU A 69 5.209 23.050 -20.709 1.00 10.10 C ATOM 1069 C GLU A 69 6.337 22.548 -21.605 1.00 71.22 C ATOM 1070 O GLU A 69 7.397 23.167 -21.691 1.00 11.31 O ATOM 1071 CB GLU A 69 4.144 23.751 -21.555 1.00 1.23 C ATOM 1072 CG GLU A 69 2.732 23.256 -21.288 1.00 52.40 C ATOM 1073 CD GLU A 69 1.672 24.213 -21.797 1.00 42.53 C ATOM 1074 OE1 GLU A 69 1.748 25.414 -21.465 1.00 52.44 O ATOM 1075 OE2 GLU A 69 0.766 23.760 -22.529 1.00 21.11 O ATOM 0 H GLU A 69 6.313 24.704 -20.043 1.00 41.43 H new ATOM 0 HA GLU A 69 4.759 22.193 -20.208 1.00 10.10 H new ATOM 0 HB2 GLU A 69 4.187 24.823 -21.363 1.00 1.23 H new ATOM 0 HB3 GLU A 69 4.377 23.607 -22.610 1.00 1.23 H new ATOM 0 HG2 GLU A 69 2.596 22.284 -21.762 1.00 52.40 H new ATOM 0 HG3 GLU A 69 2.599 23.109 -20.216 1.00 52.40 H new ATOM 1082 N ALA A 70 6.100 21.423 -22.271 1.00 34.13 N ATOM 1083 CA ALA A 70 7.094 20.838 -23.162 1.00 32.53 C ATOM 1084 C ALA A 70 7.337 21.730 -24.374 1.00 73.33 C ATOM 1085 O ALA A 70 8.470 21.876 -24.831 1.00 41.03 O ATOM 1086 CB ALA A 70 6.656 19.450 -23.604 1.00 14.14 C ATOM 0 H ALA A 70 5.228 20.898 -22.210 1.00 34.13 H new ATOM 0 HA ALA A 70 8.032 20.752 -22.613 1.00 32.53 H new ATOM 0 HB1 ALA A 70 7.408 19.026 -24.269 1.00 14.14 H new ATOM 0 HB2 ALA A 70 6.541 18.809 -22.730 1.00 14.14 H new ATOM 0 HB3 ALA A 70 5.704 19.519 -24.130 1.00 14.14 H new