USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 32 THR OG1 : rot 125:sc= 1.04 USER MOD Set 1.2: A 34 LYS NZ :NH3+ 133:sc= 1.45 (180deg=-0.957) USER MOD Single : A 23 THR OG1 : rot 31:sc= 0.102 USER MOD Single : A 26 ASN : amide:sc= -2.41! K(o=-2.4!,f=-0.094) USER MOD Single : A 42 ASN : amide:sc= -0.685 K(o=-0.68,f=-8.6!) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.287 USER MOD Single : A 66 THR OG1 : rot -51:sc= 1.35 USER MOD Single : A 67 ASN : amide:sc= 0.29 K(o=0.29,f=-7.2!) USER MOD Single : A 70 ASN : amide:sc= -1.04 K(o=-1,f=-1.8) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 84 ASN : amide:sc= -1.23 K(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.139 -1.766 -12.170 1.00 13.31 N ATOM 367 CA THR A 23 -2.074 -2.186 -10.761 1.00 54.42 C ATOM 368 C THR A 23 -1.673 -1.023 -9.835 1.00 71.02 C ATOM 369 O THR A 23 -0.537 -0.547 -9.875 1.00 34.34 O ATOM 370 CB THR A 23 -1.054 -3.341 -10.589 1.00 20.41 C ATOM 371 OG1 THR A 23 -1.406 -4.441 -11.443 1.00 11.25 O ATOM 372 CG2 THR A 23 -0.989 -3.822 -9.143 1.00 62.21 C ATOM 0 HA THR A 23 -3.072 -2.524 -10.481 1.00 54.42 H new ATOM 0 HB THR A 23 -0.072 -2.957 -10.866 1.00 20.41 H new ATOM 0 HG1 THR A 23 -1.849 -4.101 -12.248 1.00 11.25 H new ATOM 0 HG21 THR A 23 -0.264 -4.632 -9.061 1.00 62.21 H new ATOM 0 HG22 THR A 23 -0.686 -2.997 -8.498 1.00 62.21 H new ATOM 0 HG23 THR A 23 -1.971 -4.182 -8.835 1.00 62.21 H new ATOM 380 N ARG A 24 -2.605 -0.592 -8.978 1.00 42.14 N ATOM 381 CA ARG A 24 -2.355 0.517 -8.042 1.00 32.12 C ATOM 382 C ARG A 24 -3.033 0.265 -6.683 1.00 22.32 C ATOM 383 O ARG A 24 -3.850 -0.641 -6.548 1.00 63.40 O ATOM 384 CB ARG A 24 -2.858 1.849 -8.631 1.00 3.32 C ATOM 385 CG ARG A 24 -2.240 2.215 -9.978 1.00 61.14 C ATOM 386 CD ARG A 24 -2.687 3.593 -10.454 1.00 24.45 C ATOM 387 NE ARG A 24 -2.193 3.888 -11.797 1.00 60.22 N ATOM 388 CZ ARG A 24 -1.757 5.054 -12.188 1.00 14.13 C ATOM 389 NH1 ARG A 24 -1.688 6.046 -11.360 1.00 20.25 N ATOM 390 NH2 ARG A 24 -1.370 5.219 -13.413 1.00 24.14 N ATOM 0 H ARG A 24 -3.541 -0.993 -8.911 1.00 42.14 H new ATOM 0 HA ARG A 24 -1.278 0.577 -7.887 1.00 32.12 H new ATOM 0 HB2 ARG A 24 -3.941 1.797 -8.744 1.00 3.32 H new ATOM 0 HB3 ARG A 24 -2.650 2.649 -7.920 1.00 3.32 H new ATOM 0 HG2 ARG A 24 -1.153 2.194 -9.896 1.00 61.14 H new ATOM 0 HG3 ARG A 24 -2.518 1.467 -10.720 1.00 61.14 H new ATOM 0 HD2 ARG A 24 -3.776 3.645 -10.447 1.00 24.45 H new ATOM 0 HD3 ARG A 24 -2.328 4.352 -9.759 1.00 24.45 H new ATOM 0 HE ARG A 24 -2.189 3.128 -12.478 1.00 60.22 H new ATOM 0 HH11 ARG A 24 -1.976 5.921 -10.390 1.00 20.25 H new ATOM 0 HH12 ARG A 24 -1.345 6.953 -11.678 1.00 20.25 H new ATOM 0 HH21 ARG A 24 -1.407 4.439 -14.069 1.00 24.14 H new ATOM 0 HH22 ARG A 24 -1.029 6.129 -13.722 1.00 24.14 H new ATOM 404 N ILE A 25 -2.692 1.083 -5.687 1.00 0.23 N ATOM 405 CA ILE A 25 -3.232 0.928 -4.327 1.00 12.55 C ATOM 406 C ILE A 25 -3.326 2.278 -3.593 1.00 62.41 C ATOM 407 O ILE A 25 -2.503 3.172 -3.802 1.00 64.30 O ATOM 408 CB ILE A 25 -2.353 -0.049 -3.497 1.00 61.42 C ATOM 409 CG1 ILE A 25 -2.913 -0.230 -2.074 1.00 25.25 C ATOM 410 CG2 ILE A 25 -0.905 0.439 -3.448 1.00 34.12 C ATOM 411 CD1 ILE A 25 -2.187 -1.280 -1.257 1.00 60.22 C ATOM 0 H ILE A 25 -2.043 1.863 -5.792 1.00 0.23 H new ATOM 0 HA ILE A 25 -4.238 0.520 -4.427 1.00 12.55 H new ATOM 0 HB ILE A 25 -2.374 -1.020 -3.991 1.00 61.42 H new ATOM 0 HG12 ILE A 25 -2.861 0.724 -1.550 1.00 25.25 H new ATOM 0 HG13 ILE A 25 -3.967 -0.500 -2.141 1.00 25.25 H new ATOM 0 HG21 ILE A 25 -0.306 -0.258 -2.863 1.00 34.12 H new ATOM 0 HG22 ILE A 25 -0.507 0.498 -4.461 1.00 34.12 H new ATOM 0 HG23 ILE A 25 -0.869 1.425 -2.986 1.00 34.12 H new ATOM 0 HD11 ILE A 25 -2.640 -1.349 -0.268 1.00 60.22 H new ATOM 0 HD12 ILE A 25 -2.261 -2.246 -1.757 1.00 60.22 H new ATOM 0 HD13 ILE A 25 -1.138 -1.002 -1.157 1.00 60.22 H new ATOM 423 N ASN A 26 -4.352 2.432 -2.751 1.00 10.14 N ATOM 424 CA ASN A 26 -4.482 3.619 -1.897 1.00 20.12 C ATOM 425 C ASN A 26 -3.566 3.496 -0.671 1.00 61.53 C ATOM 426 O ASN A 26 -3.851 2.743 0.264 1.00 22.30 O ATOM 427 CB ASN A 26 -5.939 3.820 -1.453 1.00 44.02 C ATOM 428 CG ASN A 26 -6.857 4.275 -2.580 1.00 43.43 C ATOM 429 OD1 ASN A 26 -7.836 4.979 -2.353 1.00 65.24 O ATOM 430 ND2 ASN A 26 -6.560 3.885 -3.804 1.00 12.30 N ATOM 0 H ASN A 26 -5.104 1.752 -2.642 1.00 10.14 H new ATOM 0 HA ASN A 26 -4.180 4.490 -2.478 1.00 20.12 H new ATOM 0 HB2 ASN A 26 -6.318 2.885 -1.041 1.00 44.02 H new ATOM 0 HB3 ASN A 26 -5.968 4.557 -0.650 1.00 44.02 H new ATOM 0 HD21 ASN A 26 -7.149 4.168 -4.587 1.00 12.30 H new ATOM 0 HD22 ASN A 26 -5.741 3.300 -3.968 1.00 12.30 H new ATOM 437 N VAL A 27 -2.458 4.227 -0.697 1.00 24.13 N ATOM 438 CA VAL A 27 -1.455 4.171 0.369 1.00 25.55 C ATOM 439 C VAL A 27 -1.738 5.200 1.475 1.00 10.42 C ATOM 440 O VAL A 27 -1.833 6.401 1.213 1.00 70.12 O ATOM 441 CB VAL A 27 -0.038 4.420 -0.203 1.00 63.13 C ATOM 442 CG1 VAL A 27 1.028 4.231 0.873 1.00 21.15 C ATOM 443 CG2 VAL A 27 0.223 3.511 -1.401 1.00 44.51 C ATOM 0 H VAL A 27 -2.227 4.873 -1.452 1.00 24.13 H new ATOM 0 HA VAL A 27 -1.508 3.173 0.803 1.00 25.55 H new ATOM 0 HB VAL A 27 0.016 5.454 -0.543 1.00 63.13 H new ATOM 0 HG11 VAL A 27 2.014 4.412 0.444 1.00 21.15 H new ATOM 0 HG12 VAL A 27 0.852 4.934 1.687 1.00 21.15 H new ATOM 0 HG13 VAL A 27 0.981 3.212 1.257 1.00 21.15 H new ATOM 0 HG21 VAL A 27 1.224 3.700 -1.790 1.00 44.51 H new ATOM 0 HG22 VAL A 27 0.145 2.469 -1.091 1.00 44.51 H new ATOM 0 HG23 VAL A 27 -0.513 3.714 -2.179 1.00 44.51 H new ATOM 453 N VAL A 28 -1.866 4.719 2.709 1.00 13.21 N ATOM 454 CA VAL A 28 -2.093 5.591 3.869 1.00 10.12 C ATOM 455 C VAL A 28 -0.838 5.683 4.755 1.00 61.20 C ATOM 456 O VAL A 28 -0.389 4.682 5.312 1.00 13.22 O ATOM 457 CB VAL A 28 -3.274 5.082 4.736 1.00 63.30 C ATOM 458 CG1 VAL A 28 -3.591 6.067 5.862 1.00 33.25 C ATOM 459 CG2 VAL A 28 -4.505 4.820 3.872 1.00 11.44 C ATOM 0 H VAL A 28 -1.817 3.726 2.937 1.00 13.21 H new ATOM 0 HA VAL A 28 -2.332 6.578 3.474 1.00 10.12 H new ATOM 0 HB VAL A 28 -2.977 4.139 5.194 1.00 63.30 H new ATOM 0 HG11 VAL A 28 -4.423 5.686 6.455 1.00 33.25 H new ATOM 0 HG12 VAL A 28 -2.715 6.185 6.500 1.00 33.25 H new ATOM 0 HG13 VAL A 28 -3.862 7.033 5.435 1.00 33.25 H new ATOM 0 HG21 VAL A 28 -5.321 4.464 4.500 1.00 11.44 H new ATOM 0 HG22 VAL A 28 -4.805 5.743 3.376 1.00 11.44 H new ATOM 0 HG23 VAL A 28 -4.269 4.066 3.122 1.00 11.44 H new ATOM 469 N ASP A 29 -0.270 6.878 4.876 1.00 24.25 N ATOM 470 CA ASP A 29 0.881 7.100 5.760 1.00 74.02 C ATOM 471 C ASP A 29 0.441 7.040 7.234 1.00 41.40 C ATOM 472 O ASP A 29 -0.419 7.810 7.655 1.00 4.44 O ATOM 473 CB ASP A 29 1.515 8.462 5.457 1.00 35.53 C ATOM 474 CG ASP A 29 2.872 8.665 6.114 1.00 21.21 C ATOM 475 OD1 ASP A 29 2.955 8.645 7.359 1.00 63.12 O ATOM 476 OD2 ASP A 29 3.858 8.888 5.386 1.00 12.21 O ATOM 0 H ASP A 29 -0.583 7.710 4.376 1.00 24.25 H new ATOM 0 HA ASP A 29 1.617 6.316 5.583 1.00 74.02 H new ATOM 0 HB2 ASP A 29 1.624 8.570 4.378 1.00 35.53 H new ATOM 0 HB3 ASP A 29 0.839 9.250 5.790 1.00 35.53 H new ATOM 481 N PRO A 30 1.035 6.146 8.045 1.00 73.10 N ATOM 482 CA PRO A 30 0.633 5.978 9.450 1.00 35.03 C ATOM 483 C PRO A 30 0.976 7.196 10.329 1.00 2.52 C ATOM 484 O PRO A 30 0.269 7.496 11.295 1.00 74.31 O ATOM 485 CB PRO A 30 1.425 4.739 9.899 1.00 71.14 C ATOM 486 CG PRO A 30 2.610 4.693 8.991 1.00 14.11 C ATOM 487 CD PRO A 30 2.138 5.239 7.668 1.00 70.25 C ATOM 0 HA PRO A 30 -0.447 5.872 9.549 1.00 35.03 H new ATOM 0 HB2 PRO A 30 1.729 4.821 10.942 1.00 71.14 H new ATOM 0 HB3 PRO A 30 0.825 3.833 9.812 1.00 71.14 H new ATOM 0 HG2 PRO A 30 3.431 5.290 9.389 1.00 14.11 H new ATOM 0 HG3 PRO A 30 2.980 3.673 8.883 1.00 14.11 H new ATOM 0 HD2 PRO A 30 2.934 5.770 7.146 1.00 70.25 H new ATOM 0 HD3 PRO A 30 1.796 4.445 7.005 1.00 70.25 H new ATOM 495 N GLU A 31 2.054 7.903 9.992 1.00 34.24 N ATOM 496 CA GLU A 31 2.524 9.024 10.815 1.00 72.24 C ATOM 497 C GLU A 31 1.891 10.369 10.410 1.00 55.44 C ATOM 498 O GLU A 31 1.485 11.149 11.272 1.00 63.44 O ATOM 499 CB GLU A 31 4.055 9.121 10.762 1.00 54.34 C ATOM 500 CG GLU A 31 4.763 7.854 11.233 1.00 62.10 C ATOM 501 CD GLU A 31 6.247 8.068 11.474 1.00 74.05 C ATOM 502 OE1 GLU A 31 6.617 8.437 12.608 1.00 10.34 O ATOM 503 OE2 GLU A 31 7.052 7.882 10.536 1.00 71.54 O ATOM 0 H GLU A 31 2.617 7.724 9.161 1.00 34.24 H new ATOM 0 HA GLU A 31 2.207 8.818 11.837 1.00 72.24 H new ATOM 0 HB2 GLU A 31 4.362 9.340 9.739 1.00 54.34 H new ATOM 0 HB3 GLU A 31 4.379 9.959 11.379 1.00 54.34 H new ATOM 0 HG2 GLU A 31 4.296 7.503 12.153 1.00 62.10 H new ATOM 0 HG3 GLU A 31 4.629 7.070 10.488 1.00 62.10 H new ATOM 510 N THR A 32 1.807 10.646 9.106 1.00 33.22 N ATOM 511 CA THR A 32 1.244 11.925 8.627 1.00 61.24 C ATOM 512 C THR A 32 -0.237 11.798 8.244 1.00 34.44 C ATOM 513 O THR A 32 -0.982 12.776 8.288 1.00 0.54 O ATOM 514 CB THR A 32 2.016 12.492 7.405 1.00 45.11 C ATOM 515 OG1 THR A 32 1.725 11.733 6.215 1.00 42.01 O ATOM 516 CG2 THR A 32 3.517 12.483 7.653 1.00 43.42 C ATOM 0 H THR A 32 2.116 10.015 8.366 1.00 33.22 H new ATOM 0 HA THR A 32 1.346 12.613 9.467 1.00 61.24 H new ATOM 0 HB THR A 32 1.686 13.521 7.262 1.00 45.11 H new ATOM 0 HG1 THR A 32 1.400 12.336 5.514 1.00 42.01 H new ATOM 0 HG21 THR A 32 4.032 12.885 6.781 1.00 43.42 H new ATOM 0 HG22 THR A 32 3.745 13.096 8.525 1.00 43.42 H new ATOM 0 HG23 THR A 32 3.850 11.461 7.832 1.00 43.42 H new ATOM 524 N GLY A 33 -0.658 10.594 7.861 1.00 14.24 N ATOM 525 CA GLY A 33 -2.054 10.370 7.487 1.00 54.31 C ATOM 526 C GLY A 33 -2.379 10.759 6.044 1.00 64.24 C ATOM 527 O GLY A 33 -3.540 11.009 5.714 1.00 0.21 O ATOM 0 H GLY A 33 -0.062 9.768 7.802 1.00 14.24 H new ATOM 0 HA2 GLY A 33 -2.294 9.317 7.632 1.00 54.31 H new ATOM 0 HA3 GLY A 33 -2.696 10.939 8.160 1.00 54.31 H new ATOM 531 N LYS A 34 -1.363 10.812 5.179 1.00 3.12 N ATOM 532 CA LYS A 34 -1.580 11.121 3.757 1.00 22.03 C ATOM 533 C LYS A 34 -2.114 9.886 3.010 1.00 71.33 C ATOM 534 O LYS A 34 -1.620 8.774 3.204 1.00 65.52 O ATOM 535 CB LYS A 34 -0.278 11.620 3.090 1.00 3.12 C ATOM 536 CG LYS A 34 0.788 10.539 2.904 1.00 12.42 C ATOM 537 CD LYS A 34 2.017 11.042 2.144 1.00 24.35 C ATOM 538 CE LYS A 34 2.894 11.960 2.991 1.00 34.02 C ATOM 539 NZ LYS A 34 3.484 11.248 4.160 1.00 55.44 N ATOM 0 H LYS A 34 -0.389 10.647 5.432 1.00 3.12 H new ATOM 0 HA LYS A 34 -2.322 11.917 3.700 1.00 22.03 H new ATOM 0 HB2 LYS A 34 -0.522 12.045 2.116 1.00 3.12 H new ATOM 0 HB3 LYS A 34 0.140 12.426 3.693 1.00 3.12 H new ATOM 0 HG2 LYS A 34 1.097 10.169 3.881 1.00 12.42 H new ATOM 0 HG3 LYS A 34 0.354 9.696 2.366 1.00 12.42 H new ATOM 0 HD2 LYS A 34 2.607 10.189 1.809 1.00 24.35 H new ATOM 0 HD3 LYS A 34 1.694 11.577 1.251 1.00 24.35 H new ATOM 0 HE2 LYS A 34 3.694 12.368 2.373 1.00 34.02 H new ATOM 0 HE3 LYS A 34 2.301 12.804 3.343 1.00 34.02 H new ATOM 0 HZ1 LYS A 34 4.499 11.467 4.224 1.00 55.44 H new ATOM 0 HZ2 LYS A 34 3.008 11.557 5.031 1.00 55.44 H new ATOM 0 HZ3 LYS A 34 3.358 10.222 4.042 1.00 55.44 H new ATOM 553 N VAL A 35 -3.127 10.084 2.173 1.00 41.40 N ATOM 554 CA VAL A 35 -3.700 8.989 1.377 1.00 54.10 C ATOM 555 C VAL A 35 -3.484 9.231 -0.127 1.00 72.04 C ATOM 556 O VAL A 35 -4.203 10.017 -0.753 1.00 10.14 O ATOM 557 CB VAL A 35 -5.216 8.811 1.664 1.00 63.12 C ATOM 558 CG1 VAL A 35 -5.786 7.627 0.879 1.00 20.50 C ATOM 559 CG2 VAL A 35 -5.468 8.639 3.163 1.00 0.35 C ATOM 0 H VAL A 35 -3.572 10.989 2.024 1.00 41.40 H new ATOM 0 HA VAL A 35 -3.183 8.075 1.669 1.00 54.10 H new ATOM 0 HB VAL A 35 -5.730 9.714 1.334 1.00 63.12 H new ATOM 0 HG11 VAL A 35 -6.849 7.524 1.097 1.00 20.50 H new ATOM 0 HG12 VAL A 35 -5.650 7.799 -0.189 1.00 20.50 H new ATOM 0 HG13 VAL A 35 -5.266 6.714 1.169 1.00 20.50 H new ATOM 0 HG21 VAL A 35 -6.536 8.516 3.341 1.00 0.35 H new ATOM 0 HG22 VAL A 35 -4.937 7.758 3.523 1.00 0.35 H new ATOM 0 HG23 VAL A 35 -5.111 9.520 3.695 1.00 0.35 H new ATOM 569 N GLU A 36 -2.495 8.553 -0.702 1.00 33.33 N ATOM 570 CA GLU A 36 -2.137 8.744 -2.113 1.00 32.21 C ATOM 571 C GLU A 36 -2.157 7.412 -2.883 1.00 12.24 C ATOM 572 O GLU A 36 -1.798 6.366 -2.345 1.00 55.21 O ATOM 573 CB GLU A 36 -0.750 9.401 -2.214 1.00 70.13 C ATOM 574 CG GLU A 36 -0.296 9.688 -3.641 1.00 34.23 C ATOM 575 CD GLU A 36 -1.271 10.571 -4.408 1.00 51.44 C ATOM 576 OE1 GLU A 36 -1.380 11.772 -4.087 1.00 64.33 O ATOM 577 OE2 GLU A 36 -1.940 10.065 -5.334 1.00 51.33 O ATOM 0 H GLU A 36 -1.923 7.863 -0.215 1.00 33.33 H new ATOM 0 HA GLU A 36 -2.880 9.399 -2.568 1.00 32.21 H new ATOM 0 HB2 GLU A 36 -0.762 10.336 -1.654 1.00 70.13 H new ATOM 0 HB3 GLU A 36 -0.017 8.752 -1.735 1.00 70.13 H new ATOM 0 HG2 GLU A 36 0.681 10.171 -3.616 1.00 34.23 H new ATOM 0 HG3 GLU A 36 -0.172 8.745 -4.174 1.00 34.23 H new ATOM 584 N ILE A 37 -2.573 7.458 -4.145 1.00 65.51 N ATOM 585 CA ILE A 37 -2.661 6.253 -4.976 1.00 51.34 C ATOM 586 C ILE A 37 -1.305 5.928 -5.631 1.00 74.51 C ATOM 587 O ILE A 37 -0.833 6.658 -6.504 1.00 43.54 O ATOM 588 CB ILE A 37 -3.740 6.415 -6.075 1.00 71.44 C ATOM 589 CG1 ILE A 37 -5.092 6.789 -5.440 1.00 0.43 C ATOM 590 CG2 ILE A 37 -3.867 5.134 -6.898 1.00 34.35 C ATOM 591 CD1 ILE A 37 -6.194 7.053 -6.448 1.00 34.13 C ATOM 0 H ILE A 37 -2.856 8.316 -4.619 1.00 65.51 H new ATOM 0 HA ILE A 37 -2.942 5.428 -4.321 1.00 51.34 H new ATOM 0 HB ILE A 37 -3.436 7.219 -6.745 1.00 71.44 H new ATOM 0 HG12 ILE A 37 -5.406 5.983 -4.777 1.00 0.43 H new ATOM 0 HG13 ILE A 37 -4.958 7.677 -4.822 1.00 0.43 H new ATOM 0 HG21 ILE A 37 -4.630 5.268 -7.665 1.00 34.35 H new ATOM 0 HG22 ILE A 37 -2.912 4.910 -7.372 1.00 34.35 H new ATOM 0 HG23 ILE A 37 -4.150 4.309 -6.245 1.00 34.35 H new ATOM 0 HD11 ILE A 37 -7.114 7.310 -5.923 1.00 34.13 H new ATOM 0 HD12 ILE A 37 -5.904 7.880 -7.096 1.00 34.13 H new ATOM 0 HD13 ILE A 37 -6.358 6.159 -7.050 1.00 34.13 H new ATOM 603 N ALA A 38 -0.682 4.833 -5.202 1.00 50.23 N ATOM 604 CA ALA A 38 0.626 4.424 -5.732 1.00 1.30 C ATOM 605 C ALA A 38 0.529 3.152 -6.584 1.00 3.22 C ATOM 606 O ALA A 38 -0.308 2.284 -6.334 1.00 50.04 O ATOM 607 CB ALA A 38 1.608 4.219 -4.586 1.00 65.41 C ATOM 0 H ALA A 38 -1.058 4.209 -4.488 1.00 50.23 H new ATOM 0 HA ALA A 38 0.985 5.222 -6.381 1.00 1.30 H new ATOM 0 HB1 ALA A 38 2.576 3.916 -4.986 1.00 65.41 H new ATOM 0 HB2 ALA A 38 1.720 5.151 -4.032 1.00 65.41 H new ATOM 0 HB3 ALA A 38 1.232 3.443 -3.919 1.00 65.41 H new ATOM 613 N GLU A 39 1.394 3.047 -7.587 1.00 63.54 N ATOM 614 CA GLU A 39 1.451 1.867 -8.456 1.00 11.35 C ATOM 615 C GLU A 39 2.231 0.732 -7.778 1.00 22.40 C ATOM 616 O GLU A 39 3.339 0.945 -7.276 1.00 52.25 O ATOM 617 CB GLU A 39 2.131 2.220 -9.784 1.00 25.53 C ATOM 618 CG GLU A 39 1.543 3.438 -10.490 1.00 60.11 C ATOM 619 CD GLU A 39 2.316 3.810 -11.748 1.00 34.32 C ATOM 620 OE1 GLU A 39 3.495 4.203 -11.631 1.00 63.35 O ATOM 621 OE2 GLU A 39 1.757 3.706 -12.855 1.00 3.22 O ATOM 0 H GLU A 39 2.073 3.770 -7.823 1.00 63.54 H new ATOM 0 HA GLU A 39 0.430 1.536 -8.644 1.00 11.35 H new ATOM 0 HB2 GLU A 39 3.190 2.399 -9.599 1.00 25.53 H new ATOM 0 HB3 GLU A 39 2.064 1.361 -10.452 1.00 25.53 H new ATOM 0 HG2 GLU A 39 0.504 3.236 -10.752 1.00 60.11 H new ATOM 0 HG3 GLU A 39 1.540 4.286 -9.805 1.00 60.11 H new ATOM 628 N ILE A 40 1.667 -0.470 -7.767 1.00 42.20 N ATOM 629 CA ILE A 40 2.339 -1.621 -7.158 1.00 64.13 C ATOM 630 C ILE A 40 3.378 -2.222 -8.114 1.00 34.33 C ATOM 631 O ILE A 40 3.035 -2.761 -9.169 1.00 45.03 O ATOM 632 CB ILE A 40 1.327 -2.716 -6.743 1.00 4.21 C ATOM 633 CG1 ILE A 40 0.300 -2.155 -5.743 1.00 13.21 C ATOM 634 CG2 ILE A 40 2.055 -3.925 -6.155 1.00 40.33 C ATOM 635 CD1 ILE A 40 -0.769 -3.151 -5.333 1.00 1.43 C ATOM 0 H ILE A 40 0.753 -0.677 -8.169 1.00 42.20 H new ATOM 0 HA ILE A 40 2.844 -1.257 -6.264 1.00 64.13 H new ATOM 0 HB ILE A 40 0.789 -3.043 -7.633 1.00 4.21 H new ATOM 0 HG12 ILE A 40 0.825 -1.814 -4.851 1.00 13.21 H new ATOM 0 HG13 ILE A 40 -0.181 -1.282 -6.183 1.00 13.21 H new ATOM 0 HG21 ILE A 40 1.327 -4.684 -5.869 1.00 40.33 H new ATOM 0 HG22 ILE A 40 2.736 -4.337 -6.900 1.00 40.33 H new ATOM 0 HG23 ILE A 40 2.622 -3.617 -5.276 1.00 40.33 H new ATOM 0 HD11 ILE A 40 -1.454 -2.680 -4.628 1.00 1.43 H new ATOM 0 HD12 ILE A 40 -1.322 -3.475 -6.215 1.00 1.43 H new ATOM 0 HD13 ILE A 40 -0.300 -4.015 -4.862 1.00 1.43 H new ATOM 647 N ARG A 41 4.651 -2.120 -7.742 1.00 61.52 N ATOM 648 CA ARG A 41 5.740 -2.657 -8.561 1.00 53.43 C ATOM 649 C ARG A 41 5.930 -4.162 -8.315 1.00 23.33 C ATOM 650 O ARG A 41 6.033 -4.954 -9.253 1.00 62.21 O ATOM 651 CB ARG A 41 7.056 -1.923 -8.259 1.00 64.40 C ATOM 652 CG ARG A 41 6.955 -0.400 -8.275 1.00 50.40 C ATOM 653 CD ARG A 41 6.533 0.147 -9.635 1.00 54.41 C ATOM 654 NE ARG A 41 6.516 1.610 -9.642 1.00 62.22 N ATOM 655 CZ ARG A 41 5.735 2.338 -10.392 1.00 22.53 C ATOM 656 NH1 ARG A 41 4.950 1.790 -11.262 1.00 33.44 N ATOM 657 NH2 ARG A 41 5.765 3.625 -10.298 1.00 33.20 N ATOM 0 H ARG A 41 4.957 -1.671 -6.879 1.00 61.52 H new ATOM 0 HA ARG A 41 5.470 -2.503 -9.606 1.00 53.43 H new ATOM 0 HB2 ARG A 41 7.416 -2.239 -7.280 1.00 64.40 H new ATOM 0 HB3 ARG A 41 7.804 -2.232 -8.989 1.00 64.40 H new ATOM 0 HG2 ARG A 41 6.237 -0.080 -7.520 1.00 50.40 H new ATOM 0 HG3 ARG A 41 7.919 0.027 -7.999 1.00 50.40 H new ATOM 0 HD2 ARG A 41 7.218 -0.214 -10.402 1.00 54.41 H new ATOM 0 HD3 ARG A 41 5.543 -0.231 -9.889 1.00 54.41 H new ATOM 0 HE ARG A 41 7.160 2.095 -9.017 1.00 62.22 H new ATOM 0 HH11 ARG A 41 4.936 0.776 -11.369 1.00 33.44 H new ATOM 0 HH12 ARG A 41 4.345 2.372 -11.841 1.00 33.44 H new ATOM 0 HH21 ARG A 41 6.400 4.073 -9.637 1.00 33.20 H new ATOM 0 HH22 ARG A 41 5.154 4.194 -10.885 1.00 33.20 H new ATOM 671 N ASN A 42 5.994 -4.542 -7.038 1.00 34.14 N ATOM 672 CA ASN A 42 6.208 -5.942 -6.645 1.00 2.01 C ATOM 673 C ASN A 42 5.093 -6.412 -5.694 1.00 33.34 C ATOM 674 O ASN A 42 4.609 -5.636 -4.869 1.00 72.42 O ATOM 675 CB ASN A 42 7.579 -6.088 -5.971 1.00 1.21 C ATOM 676 CG ASN A 42 8.048 -7.531 -5.894 1.00 54.54 C ATOM 677 OD1 ASN A 42 7.250 -8.460 -5.873 1.00 5.24 O ATOM 678 ND2 ASN A 42 9.347 -7.728 -5.849 1.00 42.44 N ATOM 0 H ASN A 42 5.901 -3.899 -6.252 1.00 34.14 H new ATOM 0 HA ASN A 42 6.182 -6.566 -7.538 1.00 2.01 H new ATOM 0 HB2 ASN A 42 8.314 -5.501 -6.522 1.00 1.21 H new ATOM 0 HB3 ASN A 42 7.530 -5.673 -4.964 1.00 1.21 H new ATOM 0 HD21 ASN A 42 9.717 -8.677 -5.795 1.00 42.44 H new ATOM 0 HD22 ASN A 42 9.985 -6.932 -5.868 1.00 42.44 H new ATOM 685 N VAL A 43 4.704 -7.684 -5.799 1.00 51.00 N ATOM 686 CA VAL A 43 3.557 -8.204 -5.036 1.00 34.41 C ATOM 687 C VAL A 43 3.942 -9.305 -4.027 1.00 73.24 C ATOM 688 O VAL A 43 3.075 -9.855 -3.348 1.00 32.42 O ATOM 689 CB VAL A 43 2.465 -8.754 -5.989 1.00 3.31 C ATOM 690 CG1 VAL A 43 1.964 -7.657 -6.931 1.00 53.24 C ATOM 691 CG2 VAL A 43 2.986 -9.954 -6.779 1.00 2.30 C ATOM 0 H VAL A 43 5.159 -8.372 -6.399 1.00 51.00 H new ATOM 0 HA VAL A 43 3.173 -7.356 -4.469 1.00 34.41 H new ATOM 0 HB VAL A 43 1.624 -9.090 -5.382 1.00 3.31 H new ATOM 0 HG11 VAL A 43 1.198 -8.066 -7.591 1.00 53.24 H new ATOM 0 HG12 VAL A 43 1.541 -6.840 -6.346 1.00 53.24 H new ATOM 0 HG13 VAL A 43 2.795 -7.283 -7.528 1.00 53.24 H new ATOM 0 HG21 VAL A 43 2.202 -10.322 -7.441 1.00 2.30 H new ATOM 0 HG22 VAL A 43 3.849 -9.652 -7.372 1.00 2.30 H new ATOM 0 HG23 VAL A 43 3.279 -10.745 -6.088 1.00 2.30 H new ATOM 933 N ILE A 58 -2.855 -10.066 -4.626 1.00 3.50 N ATOM 934 CA ILE A 58 -3.026 -9.029 -3.600 1.00 23.23 C ATOM 935 C ILE A 58 -4.074 -9.454 -2.557 1.00 5.23 C ATOM 936 O ILE A 58 -5.217 -9.749 -2.902 1.00 23.53 O ATOM 937 CB ILE A 58 -3.455 -7.676 -4.229 1.00 43.01 C ATOM 938 CG1 ILE A 58 -2.443 -7.233 -5.299 1.00 5.00 C ATOM 939 CG2 ILE A 58 -3.608 -6.600 -3.152 1.00 2.10 C ATOM 940 CD1 ILE A 58 -1.035 -7.044 -4.774 1.00 31.11 C ATOM 0 HA ILE A 58 -2.060 -8.902 -3.111 1.00 23.23 H new ATOM 0 HB ILE A 58 -4.424 -7.815 -4.709 1.00 43.01 H new ATOM 0 HG12 ILE A 58 -2.426 -7.975 -6.097 1.00 5.00 H new ATOM 0 HG13 ILE A 58 -2.784 -6.297 -5.741 1.00 5.00 H new ATOM 0 HG21 ILE A 58 -3.909 -5.661 -3.616 1.00 2.10 H new ATOM 0 HG22 ILE A 58 -4.367 -6.910 -2.434 1.00 2.10 H new ATOM 0 HG23 ILE A 58 -2.657 -6.462 -2.638 1.00 2.10 H new ATOM 0 HD11 ILE A 58 -0.382 -6.732 -5.589 1.00 31.11 H new ATOM 0 HD12 ILE A 58 -1.036 -6.280 -3.997 1.00 31.11 H new ATOM 0 HD13 ILE A 58 -0.672 -7.984 -4.358 1.00 31.11 H new ATOM 952 N THR A 59 -3.683 -9.492 -1.284 1.00 73.53 N ATOM 953 CA THR A 59 -4.612 -9.862 -0.202 1.00 70.01 C ATOM 954 C THR A 59 -4.292 -9.124 1.104 1.00 42.04 C ATOM 955 O THR A 59 -3.249 -8.482 1.230 1.00 40.03 O ATOM 956 CB THR A 59 -4.608 -11.388 0.070 1.00 73.33 C ATOM 957 OG1 THR A 59 -5.605 -11.716 1.056 1.00 11.55 O ATOM 958 CG2 THR A 59 -3.238 -11.862 0.549 1.00 2.10 C ATOM 0 H THR A 59 -2.737 -9.274 -0.972 1.00 73.53 H new ATOM 0 HA THR A 59 -5.603 -9.565 -0.546 1.00 70.01 H new ATOM 0 HB THR A 59 -4.838 -11.896 -0.867 1.00 73.33 H new ATOM 0 HG1 THR A 59 -5.597 -12.682 1.221 1.00 11.55 H new ATOM 0 HG21 THR A 59 -3.268 -12.936 0.731 1.00 2.10 H new ATOM 0 HG22 THR A 59 -2.490 -11.644 -0.214 1.00 2.10 H new ATOM 0 HG23 THR A 59 -2.976 -11.345 1.472 1.00 2.10 H new ATOM 966 N ARG A 60 -5.199 -9.229 2.075 1.00 62.31 N ATOM 967 CA ARG A 60 -5.028 -8.578 3.378 1.00 52.45 C ATOM 968 C ARG A 60 -3.799 -9.134 4.119 1.00 61.31 C ATOM 969 O ARG A 60 -3.683 -10.342 4.326 1.00 2.05 O ATOM 970 CB ARG A 60 -6.283 -8.782 4.238 1.00 63.11 C ATOM 971 CG ARG A 60 -6.215 -8.110 5.607 1.00 13.54 C ATOM 972 CD ARG A 60 -7.324 -8.603 6.528 1.00 4.23 C ATOM 973 NE ARG A 60 -7.236 -10.045 6.752 1.00 75.03 N ATOM 974 CZ ARG A 60 -8.041 -10.726 7.519 1.00 20.22 C ATOM 975 NH1 ARG A 60 -8.995 -10.143 8.174 1.00 2.23 N ATOM 976 NH2 ARG A 60 -7.883 -12.003 7.632 1.00 41.25 N ATOM 0 H ARG A 60 -6.065 -9.761 1.985 1.00 62.31 H new ATOM 0 HA ARG A 60 -4.874 -7.513 3.204 1.00 52.45 H new ATOM 0 HB2 ARG A 60 -7.147 -8.396 3.698 1.00 63.11 H new ATOM 0 HB3 ARG A 60 -6.445 -9.851 4.377 1.00 63.11 H new ATOM 0 HG2 ARG A 60 -5.246 -8.310 6.064 1.00 13.54 H new ATOM 0 HG3 ARG A 60 -6.294 -7.029 5.487 1.00 13.54 H new ATOM 0 HD2 ARG A 60 -7.263 -8.081 7.483 1.00 4.23 H new ATOM 0 HD3 ARG A 60 -8.294 -8.360 6.093 1.00 4.23 H new ATOM 0 HE ARG A 60 -6.492 -10.554 6.275 1.00 75.03 H new ATOM 0 HH11 ARG A 60 -9.126 -9.135 8.094 1.00 2.23 H new ATOM 0 HH12 ARG A 60 -9.615 -10.692 8.769 1.00 2.23 H new ATOM 0 HH21 ARG A 60 -7.133 -12.471 7.123 1.00 41.25 H new ATOM 0 HH22 ARG A 60 -8.508 -12.543 8.230 1.00 41.25 H new ATOM 990 N GLY A 61 -2.893 -8.246 4.514 1.00 11.25 N ATOM 991 CA GLY A 61 -1.683 -8.662 5.219 1.00 51.42 C ATOM 992 C GLY A 61 -0.450 -8.698 4.323 1.00 42.14 C ATOM 993 O GLY A 61 0.682 -8.757 4.812 1.00 61.44 O ATOM 0 H GLY A 61 -2.971 -7.241 4.360 1.00 11.25 H new ATOM 0 HA2 GLY A 61 -1.501 -7.980 6.050 1.00 51.42 H new ATOM 0 HA3 GLY A 61 -1.842 -9.651 5.648 1.00 51.42 H new ATOM 997 N ALA A 62 -0.663 -8.659 3.009 1.00 13.32 N ATOM 998 CA ALA A 62 0.443 -8.672 2.047 1.00 35.04 C ATOM 999 C ALA A 62 1.150 -7.310 1.981 1.00 24.30 C ATOM 1000 O ALA A 62 0.505 -6.263 1.990 1.00 0.33 O ATOM 1001 CB ALA A 62 -0.064 -9.071 0.665 1.00 31.20 C ATOM 0 H ALA A 62 -1.589 -8.618 2.584 1.00 13.32 H new ATOM 0 HA ALA A 62 1.171 -9.409 2.387 1.00 35.04 H new ATOM 0 HB1 ALA A 62 0.767 -9.077 -0.040 1.00 31.20 H new ATOM 0 HB2 ALA A 62 -0.506 -10.066 0.713 1.00 31.20 H new ATOM 0 HB3 ALA A 62 -0.816 -8.356 0.333 1.00 31.20 H new ATOM 1007 N VAL A 63 2.480 -7.326 1.925 1.00 33.45 N ATOM 1008 CA VAL A 63 3.269 -6.093 1.811 1.00 40.11 C ATOM 1009 C VAL A 63 3.838 -5.933 0.393 1.00 31.31 C ATOM 1010 O VAL A 63 4.716 -6.688 -0.025 1.00 42.40 O ATOM 1011 CB VAL A 63 4.433 -6.075 2.834 1.00 74.11 C ATOM 1012 CG1 VAL A 63 5.221 -4.771 2.740 1.00 3.45 C ATOM 1013 CG2 VAL A 63 3.907 -6.287 4.252 1.00 23.15 C ATOM 0 H VAL A 63 3.038 -8.179 1.957 1.00 33.45 H new ATOM 0 HA VAL A 63 2.598 -5.261 2.024 1.00 40.11 H new ATOM 0 HB VAL A 63 5.109 -6.896 2.593 1.00 74.11 H new ATOM 0 HG11 VAL A 63 6.032 -4.783 3.468 1.00 3.45 H new ATOM 0 HG12 VAL A 63 5.635 -4.667 1.737 1.00 3.45 H new ATOM 0 HG13 VAL A 63 4.559 -3.930 2.948 1.00 3.45 H new ATOM 0 HG21 VAL A 63 4.740 -6.271 4.955 1.00 23.15 H new ATOM 0 HG22 VAL A 63 3.205 -5.491 4.502 1.00 23.15 H new ATOM 0 HG23 VAL A 63 3.400 -7.250 4.312 1.00 23.15 H new ATOM 1023 N VAL A 64 3.347 -4.934 -0.337 1.00 14.43 N ATOM 1024 CA VAL A 64 3.742 -4.728 -1.737 1.00 50.31 C ATOM 1025 C VAL A 64 4.700 -3.534 -1.911 1.00 62.10 C ATOM 1026 O VAL A 64 4.534 -2.491 -1.284 1.00 13.20 O ATOM 1027 CB VAL A 64 2.495 -4.519 -2.631 1.00 4.13 C ATOM 1028 CG1 VAL A 64 1.608 -5.763 -2.626 1.00 74.12 C ATOM 1029 CG2 VAL A 64 1.702 -3.289 -2.188 1.00 2.33 C ATOM 0 H VAL A 64 2.675 -4.252 0.014 1.00 14.43 H new ATOM 0 HA VAL A 64 4.272 -5.630 -2.045 1.00 50.31 H new ATOM 0 HB VAL A 64 2.839 -4.349 -3.651 1.00 4.13 H new ATOM 0 HG11 VAL A 64 0.738 -5.592 -3.261 1.00 74.12 H new ATOM 0 HG12 VAL A 64 2.173 -6.614 -3.006 1.00 74.12 H new ATOM 0 HG13 VAL A 64 1.279 -5.971 -1.608 1.00 74.12 H new ATOM 0 HG21 VAL A 64 0.832 -3.166 -2.833 1.00 2.33 H new ATOM 0 HG22 VAL A 64 1.374 -3.420 -1.157 1.00 2.33 H new ATOM 0 HG23 VAL A 64 2.334 -2.404 -2.258 1.00 2.33 H new ATOM 1039 N GLU A 65 5.705 -3.698 -2.771 1.00 51.54 N ATOM 1040 CA GLU A 65 6.655 -2.616 -3.070 1.00 63.25 C ATOM 1041 C GLU A 65 6.074 -1.659 -4.130 1.00 75.51 C ATOM 1042 O GLU A 65 5.820 -2.059 -5.268 1.00 22.15 O ATOM 1043 CB GLU A 65 7.989 -3.205 -3.561 1.00 34.53 C ATOM 1044 CG GLU A 65 9.101 -2.174 -3.774 1.00 71.35 C ATOM 1045 CD GLU A 65 9.623 -1.569 -2.475 1.00 75.14 C ATOM 1046 OE1 GLU A 65 10.541 -2.161 -1.857 1.00 54.24 O ATOM 1047 OE2 GLU A 65 9.129 -0.499 -2.067 1.00 73.12 O ATOM 0 H GLU A 65 5.886 -4.567 -3.274 1.00 51.54 H new ATOM 0 HA GLU A 65 6.832 -2.049 -2.156 1.00 63.25 H new ATOM 0 HB2 GLU A 65 8.332 -3.946 -2.839 1.00 34.53 H new ATOM 0 HB3 GLU A 65 7.815 -3.732 -4.499 1.00 34.53 H new ATOM 0 HG2 GLU A 65 9.928 -2.647 -4.304 1.00 71.35 H new ATOM 0 HG3 GLU A 65 8.727 -1.375 -4.414 1.00 71.35 H new ATOM 1054 N THR A 66 5.856 -0.398 -3.747 1.00 44.45 N ATOM 1055 CA THR A 66 5.265 0.613 -4.649 1.00 12.33 C ATOM 1056 C THR A 66 6.199 1.817 -4.844 1.00 71.21 C ATOM 1057 O THR A 66 7.281 1.880 -4.258 1.00 51.42 O ATOM 1058 CB THR A 66 3.919 1.145 -4.099 1.00 25.32 C ATOM 1059 OG1 THR A 66 4.150 1.939 -2.924 1.00 25.21 O ATOM 1060 CG2 THR A 66 2.963 0.002 -3.763 1.00 23.13 C ATOM 0 H THR A 66 6.079 -0.045 -2.816 1.00 44.45 H new ATOM 0 HA THR A 66 5.108 0.109 -5.602 1.00 12.33 H new ATOM 0 HB THR A 66 3.460 1.758 -4.875 1.00 25.32 H new ATOM 0 HG1 THR A 66 4.703 1.434 -2.292 1.00 25.21 H new ATOM 0 HG21 THR A 66 2.028 0.410 -3.380 1.00 23.13 H new ATOM 0 HG22 THR A 66 2.763 -0.581 -4.662 1.00 23.13 H new ATOM 0 HG23 THR A 66 3.415 -0.640 -3.007 1.00 23.13 H new ATOM 1068 N ASN A 67 5.768 2.791 -5.654 1.00 64.12 N ATOM 1069 CA ASN A 67 6.559 4.012 -5.881 1.00 1.41 C ATOM 1070 C ASN A 67 6.691 4.858 -4.600 1.00 31.13 C ATOM 1071 O ASN A 67 7.577 5.708 -4.494 1.00 40.21 O ATOM 1072 CB ASN A 67 5.956 4.843 -7.018 1.00 70.11 C ATOM 1073 CG ASN A 67 4.508 5.217 -6.766 1.00 71.03 C ATOM 1074 OD1 ASN A 67 3.602 4.467 -7.094 1.00 60.21 O ATOM 1075 ND2 ASN A 67 4.277 6.379 -6.192 1.00 43.00 N ATOM 0 H ASN A 67 4.883 2.761 -6.161 1.00 64.12 H new ATOM 0 HA ASN A 67 7.563 3.701 -6.170 1.00 1.41 H new ATOM 0 HB2 ASN A 67 6.544 5.751 -7.150 1.00 70.11 H new ATOM 0 HB3 ASN A 67 6.025 4.281 -7.949 1.00 70.11 H new ATOM 0 HD21 ASN A 67 3.318 6.676 -6.009 1.00 43.00 H new ATOM 0 HD22 ASN A 67 5.057 6.982 -5.930 1.00 43.00 H new ATOM 1082 N LEU A 68 5.802 4.630 -3.634 1.00 43.42 N ATOM 1083 CA LEU A 68 5.899 5.288 -2.323 1.00 45.21 C ATOM 1084 C LEU A 68 6.670 4.415 -1.324 1.00 13.01 C ATOM 1085 O LEU A 68 7.235 4.915 -0.350 1.00 72.11 O ATOM 1086 CB LEU A 68 4.498 5.606 -1.777 1.00 44.12 C ATOM 1087 CG LEU A 68 3.713 6.668 -2.564 1.00 52.42 C ATOM 1088 CD1 LEU A 68 2.323 6.864 -1.968 1.00 34.43 C ATOM 1089 CD2 LEU A 68 4.476 7.992 -2.590 1.00 24.25 C ATOM 0 H LEU A 68 5.007 3.998 -3.730 1.00 43.42 H new ATOM 0 HA LEU A 68 6.447 6.221 -2.455 1.00 45.21 H new ATOM 0 HB2 LEU A 68 3.915 4.685 -1.760 1.00 44.12 H new ATOM 0 HB3 LEU A 68 4.596 5.941 -0.744 1.00 44.12 H new ATOM 0 HG LEU A 68 3.599 6.316 -3.589 1.00 52.42 H new ATOM 0 HD11 LEU A 68 1.785 7.620 -2.540 1.00 34.43 H new ATOM 0 HD12 LEU A 68 1.775 5.922 -2.005 1.00 34.43 H new ATOM 0 HD13 LEU A 68 2.414 7.190 -0.932 1.00 34.43 H new ATOM 0 HD21 LEU A 68 3.904 8.731 -3.152 1.00 24.25 H new ATOM 0 HD22 LEU A 68 4.624 8.347 -1.570 1.00 24.25 H new ATOM 0 HD23 LEU A 68 5.445 7.844 -3.067 1.00 24.25 H new ATOM 1101 N GLY A 69 6.692 3.106 -1.573 1.00 65.14 N ATOM 1102 CA GLY A 69 7.388 2.183 -0.688 1.00 64.42 C ATOM 1103 C GLY A 69 6.593 0.920 -0.386 1.00 34.12 C ATOM 1104 O GLY A 69 5.649 0.585 -1.103 1.00 52.44 O ATOM 0 H GLY A 69 6.239 2.667 -2.374 1.00 65.14 H new ATOM 0 HA2 GLY A 69 8.340 1.905 -1.141 1.00 64.42 H new ATOM 0 HA3 GLY A 69 7.617 2.692 0.248 1.00 64.42 H new ATOM 1108 N ASN A 70 6.977 0.213 0.679 1.00 53.42 N ATOM 1109 CA ASN A 70 6.272 -1.009 1.086 1.00 11.00 C ATOM 1110 C ASN A 70 4.898 -0.669 1.670 1.00 13.21 C ATOM 1111 O ASN A 70 4.798 0.013 2.684 1.00 30.02 O ATOM 1112 CB ASN A 70 7.090 -1.795 2.120 1.00 61.40 C ATOM 1113 CG ASN A 70 8.468 -2.189 1.621 1.00 13.42 C ATOM 1114 OD1 ASN A 70 9.401 -2.331 2.403 1.00 14.33 O ATOM 1115 ND2 ASN A 70 8.616 -2.363 0.323 1.00 41.21 N ATOM 0 H ASN A 70 7.767 0.462 1.274 1.00 53.42 H new ATOM 0 HA ASN A 70 6.140 -1.628 0.198 1.00 11.00 H new ATOM 0 HB2 ASN A 70 7.196 -1.193 3.023 1.00 61.40 H new ATOM 0 HB3 ASN A 70 6.541 -2.694 2.399 1.00 61.40 H new ATOM 0 HD21 ASN A 70 9.526 -2.623 -0.056 1.00 41.21 H new ATOM 0 HD22 ASN A 70 7.820 -2.237 -0.302 1.00 41.21 H new ATOM 1122 N VAL A 71 3.844 -1.136 1.028 1.00 12.12 N ATOM 1123 CA VAL A 71 2.484 -0.872 1.493 1.00 63.22 C ATOM 1124 C VAL A 71 1.821 -2.153 2.020 1.00 22.43 C ATOM 1125 O VAL A 71 1.693 -3.141 1.297 1.00 61.13 O ATOM 1126 CB VAL A 71 1.624 -0.274 0.355 1.00 61.54 C ATOM 1127 CG1 VAL A 71 0.238 0.113 0.863 1.00 12.45 C ATOM 1128 CG2 VAL A 71 2.331 0.924 -0.278 1.00 25.43 C ATOM 0 H VAL A 71 3.897 -1.702 0.181 1.00 12.12 H new ATOM 0 HA VAL A 71 2.550 -0.151 2.308 1.00 63.22 H new ATOM 0 HB VAL A 71 1.495 -1.037 -0.412 1.00 61.54 H new ATOM 0 HG11 VAL A 71 -0.346 0.531 0.043 1.00 12.45 H new ATOM 0 HG12 VAL A 71 -0.266 -0.771 1.254 1.00 12.45 H new ATOM 0 HG13 VAL A 71 0.335 0.856 1.655 1.00 12.45 H new ATOM 0 HG21 VAL A 71 1.711 1.332 -1.077 1.00 25.43 H new ATOM 0 HG22 VAL A 71 2.498 1.690 0.479 1.00 25.43 H new ATOM 0 HG23 VAL A 71 3.289 0.606 -0.689 1.00 25.43 H new ATOM 1138 N ARG A 72 1.416 -2.139 3.289 1.00 44.01 N ATOM 1139 CA ARG A 72 0.745 -3.290 3.896 1.00 22.33 C ATOM 1140 C ARG A 72 -0.761 -3.252 3.596 1.00 24.14 C ATOM 1141 O ARG A 72 -1.489 -2.406 4.119 1.00 15.24 O ATOM 1142 CB ARG A 72 0.989 -3.315 5.412 1.00 24.03 C ATOM 1143 CG ARG A 72 0.496 -4.588 6.096 1.00 54.42 C ATOM 1144 CD ARG A 72 0.741 -4.553 7.602 1.00 72.40 C ATOM 1145 NE ARG A 72 2.167 -4.436 7.933 1.00 15.23 N ATOM 1146 CZ ARG A 72 2.657 -3.573 8.788 1.00 65.01 C ATOM 1147 NH1 ARG A 72 1.882 -2.740 9.395 1.00 23.00 N ATOM 1148 NH2 ARG A 72 3.929 -3.543 9.026 1.00 74.41 N ATOM 0 H ARG A 72 1.540 -1.345 3.917 1.00 44.01 H new ATOM 0 HA ARG A 72 1.161 -4.200 3.464 1.00 22.33 H new ATOM 0 HB2 ARG A 72 2.057 -3.203 5.600 1.00 24.03 H new ATOM 0 HB3 ARG A 72 0.494 -2.456 5.864 1.00 24.03 H new ATOM 0 HG2 ARG A 72 -0.569 -4.715 5.904 1.00 54.42 H new ATOM 0 HG3 ARG A 72 1.003 -5.452 5.665 1.00 54.42 H new ATOM 0 HD2 ARG A 72 0.200 -3.713 8.036 1.00 72.40 H new ATOM 0 HD3 ARG A 72 0.339 -5.459 8.054 1.00 72.40 H new ATOM 0 HE ARG A 72 2.818 -5.068 7.467 1.00 15.23 H new ATOM 0 HH11 ARG A 72 0.879 -2.750 9.211 1.00 23.00 H new ATOM 0 HH12 ARG A 72 2.272 -2.071 10.059 1.00 23.00 H new ATOM 0 HH21 ARG A 72 4.553 -4.193 8.547 1.00 74.41 H new ATOM 0 HH22 ARG A 72 4.307 -2.870 9.692 1.00 74.41 H new ATOM 1162 N VAL A 73 -1.211 -4.173 2.751 1.00 74.01 N ATOM 1163 CA VAL A 73 -2.595 -4.189 2.264 1.00 35.21 C ATOM 1164 C VAL A 73 -3.612 -4.456 3.390 1.00 71.12 C ATOM 1165 O VAL A 73 -3.568 -5.496 4.054 1.00 31.32 O ATOM 1166 CB VAL A 73 -2.782 -5.248 1.146 1.00 53.42 C ATOM 1167 CG1 VAL A 73 -4.207 -5.227 0.601 1.00 52.45 C ATOM 1168 CG2 VAL A 73 -1.769 -5.029 0.022 1.00 31.05 C ATOM 0 H VAL A 73 -0.633 -4.929 2.383 1.00 74.01 H new ATOM 0 HA VAL A 73 -2.786 -3.194 1.861 1.00 35.21 H new ATOM 0 HB VAL A 73 -2.605 -6.232 1.581 1.00 53.42 H new ATOM 0 HG11 VAL A 73 -4.309 -5.979 -0.181 1.00 52.45 H new ATOM 0 HG12 VAL A 73 -4.908 -5.444 1.407 1.00 52.45 H new ATOM 0 HG13 VAL A 73 -4.424 -4.242 0.187 1.00 52.45 H new ATOM 0 HG21 VAL A 73 -1.916 -5.782 -0.752 1.00 31.05 H new ATOM 0 HG22 VAL A 73 -1.909 -4.036 -0.406 1.00 31.05 H new ATOM 0 HG23 VAL A 73 -0.758 -5.113 0.422 1.00 31.05 H new ATOM 1178 N THR A 74 -4.520 -3.507 3.596 1.00 12.04 N ATOM 1179 CA THR A 74 -5.572 -3.637 4.612 1.00 4.03 C ATOM 1180 C THR A 74 -6.832 -4.300 4.040 1.00 14.11 C ATOM 1181 O THR A 74 -7.466 -5.126 4.698 1.00 63.12 O ATOM 1182 CB THR A 74 -5.965 -2.260 5.198 1.00 2.24 C ATOM 1183 OG1 THR A 74 -6.463 -1.407 4.156 1.00 40.32 O ATOM 1184 CG2 THR A 74 -4.774 -1.592 5.883 1.00 53.52 C ATOM 0 H THR A 74 -4.552 -2.633 3.072 1.00 12.04 H new ATOM 0 HA THR A 74 -5.159 -4.266 5.401 1.00 4.03 H new ATOM 0 HB THR A 74 -6.745 -2.421 5.943 1.00 2.24 H new ATOM 0 HG1 THR A 74 -6.711 -0.538 4.535 1.00 40.32 H new ATOM 0 HG21 THR A 74 -5.080 -0.626 6.285 1.00 53.52 H new ATOM 0 HG22 THR A 74 -4.418 -2.227 6.695 1.00 53.52 H new ATOM 0 HG23 THR A 74 -3.973 -1.446 5.159 1.00 53.52 H new ATOM 1192 N SER A 75 -7.193 -3.933 2.814 1.00 44.14 N ATOM 1193 CA SER A 75 -8.402 -4.469 2.168 1.00 24.21 C ATOM 1194 C SER A 75 -8.078 -5.136 0.825 1.00 33.04 C ATOM 1195 O SER A 75 -7.258 -4.638 0.052 1.00 64.03 O ATOM 1196 CB SER A 75 -9.434 -3.354 1.954 1.00 42.22 C ATOM 1197 OG SER A 75 -10.635 -3.866 1.393 1.00 2.52 O ATOM 0 H SER A 75 -6.671 -3.268 2.243 1.00 44.14 H new ATOM 0 HA SER A 75 -8.818 -5.226 2.833 1.00 24.21 H new ATOM 0 HB2 SER A 75 -9.652 -2.869 2.906 1.00 42.22 H new ATOM 0 HB3 SER A 75 -9.018 -2.591 1.295 1.00 42.22 H new ATOM 0 HG SER A 75 -11.276 -3.135 1.269 1.00 2.52 H new ATOM 1284 N VAL A 82 -11.764 -1.037 -4.733 1.00 45.24 N ATOM 1285 CA VAL A 82 -10.469 -0.357 -4.601 1.00 5.04 C ATOM 1286 C VAL A 82 -9.534 -1.089 -3.618 1.00 21.21 C ATOM 1287 O VAL A 82 -9.987 -1.720 -2.663 1.00 42.13 O ATOM 1288 CB VAL A 82 -10.667 1.112 -4.135 1.00 54.15 C ATOM 1289 CG1 VAL A 82 -11.418 1.159 -2.803 1.00 11.42 C ATOM 1290 CG2 VAL A 82 -9.331 1.851 -4.039 1.00 53.43 C ATOM 0 HA VAL A 82 -10.001 -0.366 -5.586 1.00 5.04 H new ATOM 0 HB VAL A 82 -11.271 1.623 -4.885 1.00 54.15 H new ATOM 0 HG11 VAL A 82 -11.546 2.196 -2.494 1.00 11.42 H new ATOM 0 HG12 VAL A 82 -12.396 0.692 -2.920 1.00 11.42 H new ATOM 0 HG13 VAL A 82 -10.848 0.623 -2.045 1.00 11.42 H new ATOM 0 HG21 VAL A 82 -9.505 2.876 -3.711 1.00 53.43 H new ATOM 0 HG22 VAL A 82 -8.686 1.344 -3.321 1.00 53.43 H new ATOM 0 HG23 VAL A 82 -8.849 1.860 -5.017 1.00 53.43 H new ATOM 1300 N ILE A 83 -8.227 -1.004 -3.871 1.00 63.51 N ATOM 1301 CA ILE A 83 -7.217 -1.595 -2.984 1.00 50.52 C ATOM 1302 C ILE A 83 -6.727 -0.562 -1.950 1.00 12.42 C ATOM 1303 O ILE A 83 -6.437 0.583 -2.302 1.00 74.22 O ATOM 1304 CB ILE A 83 -5.991 -2.105 -3.788 1.00 64.01 C ATOM 1305 CG1 ILE A 83 -6.447 -2.909 -5.018 1.00 10.52 C ATOM 1306 CG2 ILE A 83 -5.084 -2.959 -2.896 1.00 50.33 C ATOM 1307 CD1 ILE A 83 -5.309 -3.352 -5.916 1.00 54.01 C ATOM 0 H ILE A 83 -7.839 -0.530 -4.686 1.00 63.51 H new ATOM 0 HA ILE A 83 -7.691 -2.434 -2.475 1.00 50.52 H new ATOM 0 HB ILE A 83 -5.423 -1.241 -4.134 1.00 64.01 H new ATOM 0 HG12 ILE A 83 -6.996 -3.789 -4.682 1.00 10.52 H new ATOM 0 HG13 ILE A 83 -7.141 -2.303 -5.600 1.00 10.52 H new ATOM 0 HG21 ILE A 83 -4.229 -3.309 -3.475 1.00 50.33 H new ATOM 0 HG22 ILE A 83 -4.733 -2.361 -2.055 1.00 50.33 H new ATOM 0 HG23 ILE A 83 -5.644 -3.816 -2.522 1.00 50.33 H new ATOM 0 HD11 ILE A 83 -5.709 -3.913 -6.761 1.00 54.01 H new ATOM 0 HD12 ILE A 83 -4.773 -2.477 -6.283 1.00 54.01 H new ATOM 0 HD13 ILE A 83 -4.625 -3.986 -5.351 1.00 54.01 H new ATOM 1319 N ASN A 84 -6.619 -0.965 -0.684 1.00 3.34 N ATOM 1320 CA ASN A 84 -6.178 -0.053 0.390 1.00 21.14 C ATOM 1321 C ASN A 84 -5.024 -0.659 1.206 1.00 30.11 C ATOM 1322 O ASN A 84 -4.980 -1.869 1.421 1.00 25.34 O ATOM 1323 CB ASN A 84 -7.351 0.275 1.323 1.00 72.53 C ATOM 1324 CG ASN A 84 -8.478 1.003 0.612 1.00 2.53 C ATOM 1325 OD1 ASN A 84 -8.499 2.228 0.542 1.00 32.31 O ATOM 1326 ND2 ASN A 84 -9.429 0.260 0.081 1.00 11.22 N ATOM 0 H ASN A 84 -6.828 -1.913 -0.370 1.00 3.34 H new ATOM 0 HA ASN A 84 -5.819 0.862 -0.082 1.00 21.14 H new ATOM 0 HB2 ASN A 84 -7.736 -0.649 1.755 1.00 72.53 H new ATOM 0 HB3 ASN A 84 -6.992 0.888 2.150 1.00 72.53 H new ATOM 0 HD21 ASN A 84 -10.210 0.701 -0.404 1.00 11.22 H new ATOM 0 HD22 ASN A 84 -9.384 -0.756 0.156 1.00 11.22 H new ATOM 1333 N GLY A 85 -4.095 0.188 1.662 1.00 34.41 N ATOM 1334 CA GLY A 85 -2.969 -0.289 2.466 1.00 53.44 C ATOM 1335 C GLY A 85 -2.243 0.827 3.224 1.00 31.11 C ATOM 1336 O GLY A 85 -2.518 2.008 3.018 1.00 1.40 O ATOM 0 H GLY A 85 -4.101 1.193 1.490 1.00 34.41 H new ATOM 0 HA2 GLY A 85 -3.331 -1.027 3.181 1.00 53.44 H new ATOM 0 HA3 GLY A 85 -2.258 -0.798 1.815 1.00 53.44 H new ATOM 1340 N VAL A 86 -1.305 0.449 4.098 1.00 60.42 N ATOM 1341 CA VAL A 86 -0.558 1.422 4.921 1.00 13.24 C ATOM 1342 C VAL A 86 0.911 1.543 4.470 1.00 12.33 C ATOM 1343 O VAL A 86 1.513 0.567 4.028 1.00 32.43 O ATOM 1344 CB VAL A 86 -0.587 1.021 6.420 1.00 60.04 C ATOM 1345 CG1 VAL A 86 -0.133 2.179 7.305 1.00 73.14 C ATOM 1346 CG2 VAL A 86 -1.976 0.539 6.823 1.00 61.14 C ATOM 0 H VAL A 86 -1.040 -0.523 4.258 1.00 60.42 H new ATOM 0 HA VAL A 86 -1.050 2.385 4.788 1.00 13.24 H new ATOM 0 HB VAL A 86 0.112 0.197 6.563 1.00 60.04 H new ATOM 0 HG11 VAL A 86 -0.163 1.871 8.350 1.00 73.14 H new ATOM 0 HG12 VAL A 86 0.885 2.463 7.039 1.00 73.14 H new ATOM 0 HG13 VAL A 86 -0.797 3.031 7.159 1.00 73.14 H new ATOM 0 HG21 VAL A 86 -1.974 0.263 7.877 1.00 61.14 H new ATOM 0 HG22 VAL A 86 -2.700 1.337 6.658 1.00 61.14 H new ATOM 0 HG23 VAL A 86 -2.249 -0.328 6.222 1.00 61.14 H new ATOM 1356 N LEU A 87 1.488 2.739 4.606 1.00 70.40 N ATOM 1357 CA LEU A 87 2.867 2.997 4.166 1.00 52.14 C ATOM 1358 C LEU A 87 3.901 2.595 5.235 1.00 21.24 C ATOM 1359 O LEU A 87 3.908 3.126 6.344 1.00 73.41 O ATOM 1360 CB LEU A 87 3.035 4.480 3.806 1.00 43.40 C ATOM 1361 CG LEU A 87 4.410 4.871 3.239 1.00 53.23 C ATOM 1362 CD1 LEU A 87 4.730 4.069 1.978 1.00 50.43 C ATOM 1363 CD2 LEU A 87 4.463 6.369 2.951 1.00 60.24 C ATOM 0 H LEU A 87 1.023 3.548 5.018 1.00 70.40 H new ATOM 0 HA LEU A 87 3.050 2.382 3.285 1.00 52.14 H new ATOM 0 HB2 LEU A 87 2.271 4.748 3.076 1.00 43.40 H new ATOM 0 HB3 LEU A 87 2.846 5.076 4.699 1.00 43.40 H new ATOM 0 HG LEU A 87 5.165 4.636 3.989 1.00 53.23 H new ATOM 0 HD11 LEU A 87 5.708 4.365 1.597 1.00 50.43 H new ATOM 0 HD12 LEU A 87 4.740 3.005 2.216 1.00 50.43 H new ATOM 0 HD13 LEU A 87 3.971 4.264 1.220 1.00 50.43 H new ATOM 0 HD21 LEU A 87 5.443 6.628 2.550 1.00 60.24 H new ATOM 0 HD22 LEU A 87 3.694 6.627 2.223 1.00 60.24 H new ATOM 0 HD23 LEU A 87 4.290 6.923 3.874 1.00 60.24 H new ATOM 1375 N ILE A 88 4.776 1.656 4.880 1.00 73.41 N ATOM 1376 CA ILE A 88 5.824 1.156 5.782 1.00 42.11 C ATOM 1377 C ILE A 88 7.107 0.833 4.995 1.00 45.04 C ATOM 1378 O ILE A 88 7.198 1.102 3.795 1.00 31.53 O ATOM 1379 CB ILE A 88 5.370 -0.138 6.517 1.00 62.12 C ATOM 1380 CG1 ILE A 88 5.096 -1.249 5.489 1.00 71.31 C ATOM 1381 CG2 ILE A 88 4.143 0.122 7.393 1.00 13.52 C ATOM 1382 CD1 ILE A 88 4.531 -2.521 6.078 1.00 2.21 C ATOM 0 H ILE A 88 4.782 1.217 3.959 1.00 73.41 H new ATOM 0 HA ILE A 88 6.016 1.942 6.513 1.00 42.11 H new ATOM 0 HB ILE A 88 6.172 -0.464 7.179 1.00 62.12 H new ATOM 0 HG12 ILE A 88 4.401 -0.870 4.740 1.00 71.31 H new ATOM 0 HG13 ILE A 88 6.026 -1.485 4.971 1.00 71.31 H new ATOM 0 HG21 ILE A 88 3.851 -0.801 7.893 1.00 13.52 H new ATOM 0 HG22 ILE A 88 4.383 0.879 8.140 1.00 13.52 H new ATOM 0 HG23 ILE A 88 3.320 0.474 6.771 1.00 13.52 H new ATOM 0 HD11 ILE A 88 4.369 -3.249 5.283 1.00 2.21 H new ATOM 0 HD12 ILE A 88 5.233 -2.928 6.805 1.00 2.21 H new ATOM 0 HD13 ILE A 88 3.583 -2.304 6.571 1.00 2.21 H new ATOM 1394 N ARG A 89 8.091 0.250 5.676 1.00 24.43 N ATOM 1395 CA ARG A 89 9.302 -0.272 5.022 1.00 51.41 C ATOM 1396 C ARG A 89 9.765 -1.575 5.694 1.00 30.35 C ATOM 1397 O ARG A 89 10.555 -1.551 6.639 1.00 62.41 O ATOM 1398 CB ARG A 89 10.465 0.745 5.044 1.00 40.21 C ATOM 1399 CG ARG A 89 10.271 1.994 4.182 1.00 40.44 C ATOM 1400 CD ARG A 89 9.935 1.673 2.724 1.00 15.41 C ATOM 1401 NE ARG A 89 10.800 0.645 2.135 1.00 14.42 N ATOM 1402 CZ ARG A 89 10.714 0.253 0.890 1.00 62.31 C ATOM 1403 NH1 ARG A 89 9.990 0.909 0.050 1.00 22.31 N ATOM 1404 NH2 ARG A 89 11.383 -0.771 0.476 1.00 64.31 N ATOM 0 H ARG A 89 8.078 0.124 6.688 1.00 24.43 H new ATOM 0 HA ARG A 89 9.034 -0.464 3.983 1.00 51.41 H new ATOM 0 HB2 ARG A 89 10.629 1.059 6.075 1.00 40.21 H new ATOM 0 HB3 ARG A 89 11.373 0.238 4.717 1.00 40.21 H new ATOM 0 HG2 ARG A 89 9.472 2.601 4.607 1.00 40.44 H new ATOM 0 HG3 ARG A 89 11.180 2.595 4.215 1.00 40.44 H new ATOM 0 HD2 ARG A 89 8.898 1.342 2.663 1.00 15.41 H new ATOM 0 HD3 ARG A 89 10.014 2.585 2.132 1.00 15.41 H new ATOM 0 HE ARG A 89 11.507 0.212 2.729 1.00 14.42 H new ATOM 0 HH11 ARG A 89 9.480 1.738 0.355 1.00 22.31 H new ATOM 0 HH12 ARG A 89 9.926 0.599 -0.920 1.00 22.31 H new ATOM 0 HH21 ARG A 89 11.985 -1.282 1.122 1.00 64.31 H new ATOM 0 HH22 ARG A 89 11.309 -1.069 -0.497 1.00 64.31 H new