USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 91 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 28 SER OG : rot 180:sc= -0.241 USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.248 K(o=-0.49,f=0.26) USER MOD Single : A 5 THR OG1 : rot -72:sc= 1.52 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.291 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.495 K(o=-0.5,f=-3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0513 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0363 X(o=-0.036,f=-0.47) USER MOD Single : A 26 GLN : amide:sc= 0.147 K(o=0.15,f=-1.9) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 22:sc= 0.768 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.013) USER MOD Single : A 47 TYR OH : rot 165:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 519 N PRO A 3 30.580 26.720 12.790 1.00 0.00 N ATOM 520 CA PRO A 3 29.180 26.690 13.240 1.00 0.00 C ATOM 521 C PRO A 3 28.980 27.400 14.580 1.00 0.00 C ATOM 522 O PRO A 3 29.920 27.540 15.370 1.00 0.00 O ATOM 523 CB PRO A 3 28.830 25.210 13.360 1.00 0.00 C ATOM 524 CG PRO A 3 30.170 24.570 13.740 1.00 0.00 C ATOM 525 CD PRO A 3 31.220 25.390 12.980 1.00 0.00 C ATOM 0 HA PRO A 3 28.537 27.218 12.535 1.00 0.00 H new ATOM 0 HB2 PRO A 3 28.069 25.035 14.121 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.442 24.809 12.423 1.00 0.00 H new ATOM 0 HG2 PRO A 3 30.338 24.611 14.816 1.00 0.00 H new ATOM 0 HG3 PRO A 3 30.203 23.519 13.452 1.00 0.00 H new ATOM 0 HD2 PRO A 3 32.147 25.472 13.547 1.00 0.00 H new ATOM 0 HD3 PRO A 3 31.470 24.929 12.025 1.00 0.00 H new ATOM 526 N VAL A 4 27.750 27.800 14.830 1.00 0.00 N ATOM 527 CA VAL A 4 27.430 28.430 16.110 1.00 0.00 C ATOM 528 C VAL A 4 26.360 27.620 16.860 1.00 0.00 C ATOM 529 O VAL A 4 25.190 27.640 16.500 1.00 0.00 O ATOM 530 CB VAL A 4 27.060 29.900 15.840 1.00 0.00 C ATOM 531 CG1 VAL A 4 26.430 30.610 17.050 1.00 0.00 C ATOM 532 CG2 VAL A 4 28.280 30.690 15.360 1.00 0.00 C ATOM 0 H VAL A 4 26.966 27.707 14.185 1.00 0.00 H new ATOM 0 HA VAL A 4 28.288 28.434 16.783 1.00 0.00 H new ATOM 0 HB VAL A 4 26.302 29.872 15.057 1.00 0.00 H new ATOM 0 HG11 VAL A 4 26.196 31.641 16.785 1.00 0.00 H new ATOM 0 HG12 VAL A 4 25.515 30.093 17.340 1.00 0.00 H new ATOM 0 HG13 VAL A 4 27.132 30.600 17.884 1.00 0.00 H new ATOM 0 HG21 VAL A 4 27.994 31.725 15.176 1.00 0.00 H new ATOM 0 HG22 VAL A 4 29.057 30.659 16.124 1.00 0.00 H new ATOM 0 HG23 VAL A 4 28.659 30.249 14.438 1.00 0.00 H new ATOM 534 N THR A 5 26.890 27.040 17.940 1.00 0.00 N ATOM 535 CA THR A 5 26.190 26.210 18.950 1.00 0.00 C ATOM 536 C THR A 5 25.400 27.100 19.920 1.00 0.00 C ATOM 537 O THR A 5 25.630 28.310 19.970 1.00 0.00 O ATOM 538 CB THR A 5 27.220 25.450 19.820 1.00 0.00 C ATOM 539 OG1 THR A 5 28.110 26.350 20.480 1.00 0.00 O ATOM 540 CG2 THR A 5 27.990 24.370 19.050 1.00 0.00 C ATOM 0 H THR A 5 27.882 27.138 18.155 1.00 0.00 H new ATOM 0 HA THR A 5 25.534 25.527 18.410 1.00 0.00 H new ATOM 0 HB THR A 5 26.640 24.924 20.578 1.00 0.00 H new ATOM 0 HG1 THR A 5 28.727 26.739 19.825 1.00 0.00 H new ATOM 0 HG21 THR A 5 28.694 23.878 19.720 1.00 0.00 H new ATOM 0 HG22 THR A 5 27.289 23.634 18.656 1.00 0.00 H new ATOM 0 HG23 THR A 5 28.535 24.830 18.225 1.00 0.00 H new ATOM 543 N LEU A 6 24.590 26.490 20.780 1.00 0.00 N ATOM 544 CA LEU A 6 24.010 27.210 21.940 1.00 0.00 C ATOM 545 C LEU A 6 25.100 27.830 22.840 1.00 0.00 C ATOM 546 O LEU A 6 25.030 29.020 23.120 1.00 0.00 O ATOM 547 CB LEU A 6 23.150 26.370 22.880 1.00 0.00 C ATOM 548 CG LEU A 6 21.800 25.900 22.330 1.00 0.00 C ATOM 549 CD1 LEU A 6 21.280 24.920 23.370 1.00 0.00 C ATOM 550 CD2 LEU A 6 20.780 27.020 22.090 1.00 0.00 C ATOM 0 H LEU A 6 24.315 25.510 20.709 1.00 0.00 H new ATOM 0 HA LEU A 6 23.383 27.955 21.450 1.00 0.00 H new ATOM 0 HB2 LEU A 6 23.724 25.491 23.174 1.00 0.00 H new ATOM 0 HB3 LEU A 6 22.967 26.949 23.785 1.00 0.00 H new ATOM 0 HG LEU A 6 21.940 25.462 21.342 1.00 0.00 H new ATOM 0 HD11 LEU A 6 20.311 24.533 23.053 1.00 0.00 H new ATOM 0 HD12 LEU A 6 21.984 24.094 23.476 1.00 0.00 H new ATOM 0 HD13 LEU A 6 21.172 25.429 24.328 1.00 0.00 H new ATOM 0 HD21 LEU A 6 19.856 26.593 21.701 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.575 27.533 23.030 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.183 27.731 21.369 1.00 0.00 H new ATOM 552 N TYR A 7 26.180 27.080 23.090 1.00 0.00 N ATOM 553 CA TYR A 7 27.320 27.520 23.910 1.00 0.00 C ATOM 554 C TYR A 7 27.890 28.830 23.370 1.00 0.00 C ATOM 555 O TYR A 7 27.820 29.850 24.050 1.00 0.00 O ATOM 556 CB TYR A 7 28.420 26.460 23.950 1.00 0.00 C ATOM 557 CG TYR A 7 27.930 25.140 24.560 1.00 0.00 C ATOM 558 CD1 TYR A 7 27.170 24.280 23.740 1.00 0.00 C ATOM 559 CD2 TYR A 7 28.070 24.930 25.940 1.00 0.00 C ATOM 560 CE1 TYR A 7 26.510 23.200 24.330 1.00 0.00 C ATOM 561 CE2 TYR A 7 27.410 23.830 26.530 1.00 0.00 C ATOM 562 CZ TYR A 7 26.650 22.960 25.710 1.00 0.00 C ATOM 563 OH TYR A 7 26.370 21.720 26.200 1.00 0.00 O ATOM 0 H TYR A 7 26.290 26.135 22.723 1.00 0.00 H new ATOM 0 HA TYR A 7 26.955 27.675 24.925 1.00 0.00 H new ATOM 0 HB2 TYR A 7 28.784 26.278 22.939 1.00 0.00 H new ATOM 0 HB3 TYR A 7 29.263 26.835 24.530 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.100 24.453 22.676 1.00 0.00 H new ATOM 0 HD2 TYR A 7 28.671 25.597 26.540 1.00 0.00 H new ATOM 0 HE1 TYR A 7 25.893 22.550 23.728 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.484 23.654 27.593 1.00 0.00 H new ATOM 0 HH TYR A 7 26.515 21.711 27.169 1.00 0.00 H new ATOM 566 N ASP A 8 28.140 28.840 22.060 1.00 0.00 N ATOM 567 CA ASP A 8 28.650 30.020 21.340 1.00 0.00 C ATOM 568 C ASP A 8 27.800 31.280 21.570 1.00 0.00 C ATOM 569 O ASP A 8 28.260 32.210 22.230 1.00 0.00 O ATOM 570 CB ASP A 8 28.730 29.720 19.840 1.00 0.00 C ATOM 571 CG ASP A 8 29.900 28.830 19.410 1.00 0.00 C ATOM 572 OD1 ASP A 8 31.060 29.240 19.590 1.00 0.00 O ATOM 573 OD2 ASP A 8 29.640 27.820 18.730 1.00 0.00 O ATOM 0 H ASP A 8 27.995 28.028 21.460 1.00 0.00 H new ATOM 0 HA ASP A 8 29.643 30.228 21.740 1.00 0.00 H new ATOM 0 HB2 ASP A 8 27.800 29.242 19.532 1.00 0.00 H new ATOM 0 HB3 ASP A 8 28.797 30.665 19.301 1.00 0.00 H new ATOM 575 N VAL A 9 26.520 31.220 21.210 1.00 0.00 N ATOM 576 CA VAL A 9 25.620 32.410 21.350 1.00 0.00 C ATOM 577 C VAL A 9 25.410 32.860 22.800 1.00 0.00 C ATOM 578 O VAL A 9 25.400 34.050 23.120 1.00 0.00 O ATOM 579 CB VAL A 9 24.250 32.260 20.670 1.00 0.00 C ATOM 580 CG1 VAL A 9 24.370 32.660 19.200 1.00 0.00 C ATOM 581 CG2 VAL A 9 23.580 30.890 20.860 1.00 0.00 C ATOM 0 H VAL A 9 26.071 30.389 20.825 1.00 0.00 H new ATOM 0 HA VAL A 9 26.174 33.184 20.819 1.00 0.00 H new ATOM 0 HB VAL A 9 23.566 32.941 21.177 1.00 0.00 H new ATOM 0 HG11 VAL A 9 23.400 32.555 18.714 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.700 33.696 19.131 1.00 0.00 H new ATOM 0 HG13 VAL A 9 25.096 32.014 18.705 1.00 0.00 H new ATOM 0 HG21 VAL A 9 22.619 30.880 20.345 1.00 0.00 H new ATOM 0 HG22 VAL A 9 24.221 30.111 20.447 1.00 0.00 H new ATOM 0 HG23 VAL A 9 23.424 30.706 21.923 1.00 0.00 H new ATOM 583 N ALA A 10 25.370 31.840 23.650 1.00 0.00 N ATOM 584 CA ALA A 10 25.290 31.940 25.120 1.00 0.00 C ATOM 585 C ALA A 10 26.490 32.680 25.750 1.00 0.00 C ATOM 586 O ALA A 10 26.320 33.600 26.540 1.00 0.00 O ATOM 587 CB ALA A 10 25.170 30.570 25.790 1.00 0.00 C ATOM 0 H ALA A 10 25.393 30.872 23.328 1.00 0.00 H new ATOM 0 HA ALA A 10 24.386 32.521 25.300 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.114 30.697 26.871 1.00 0.00 H new ATOM 0 HB2 ALA A 10 24.268 30.070 25.437 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.042 29.965 25.540 1.00 0.00 H new ATOM 589 N GLU A 11 27.690 32.310 25.310 1.00 0.00 N ATOM 590 CA GLU A 11 28.940 33.020 25.670 1.00 0.00 C ATOM 591 C GLU A 11 28.910 34.480 25.200 1.00 0.00 C ATOM 592 O GLU A 11 28.840 35.370 26.050 1.00 0.00 O ATOM 593 CB GLU A 11 30.190 32.330 25.130 1.00 0.00 C ATOM 594 CG GLU A 11 30.450 30.980 25.810 1.00 0.00 C ATOM 595 CD GLU A 11 31.550 30.180 25.090 1.00 0.00 C ATOM 596 OE1 GLU A 11 32.740 30.480 25.290 1.00 0.00 O ATOM 597 OE2 GLU A 11 31.200 29.230 24.360 1.00 0.00 O ATOM 0 H GLU A 11 27.836 31.511 24.693 1.00 0.00 H new ATOM 0 HA GLU A 11 28.993 32.995 26.758 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.083 32.179 24.056 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.053 32.980 25.276 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.741 31.146 26.847 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.529 30.398 25.826 1.00 0.00 H new ATOM 599 N TYR A 12 28.570 34.680 23.920 1.00 0.00 N ATOM 600 CA TYR A 12 28.560 36.020 23.290 1.00 0.00 C ATOM 601 C TYR A 12 27.530 36.980 23.920 1.00 0.00 C ATOM 602 O TYR A 12 27.690 38.200 23.860 1.00 0.00 O ATOM 603 CB TYR A 12 28.340 35.890 21.770 1.00 0.00 C ATOM 604 CG TYR A 12 28.800 37.120 20.950 1.00 0.00 C ATOM 605 CD1 TYR A 12 28.010 38.290 20.930 1.00 0.00 C ATOM 606 CD2 TYR A 12 29.930 37.000 20.120 1.00 0.00 C ATOM 607 CE1 TYR A 12 28.340 39.350 20.070 1.00 0.00 C ATOM 608 CE2 TYR A 12 30.270 38.050 19.240 1.00 0.00 C ATOM 609 CZ TYR A 12 29.450 39.200 19.220 1.00 0.00 C ATOM 610 OH TYR A 12 29.580 40.070 18.190 1.00 0.00 O ATOM 0 H TYR A 12 28.295 33.927 23.290 1.00 0.00 H new ATOM 0 HA TYR A 12 29.537 36.466 23.475 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.874 35.010 21.412 1.00 0.00 H new ATOM 0 HB3 TYR A 12 27.280 35.719 21.582 1.00 0.00 H new ATOM 0 HD1 TYR A 12 27.150 38.370 21.578 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.536 36.107 20.156 1.00 0.00 H new ATOM 0 HE1 TYR A 12 27.756 40.258 20.062 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.135 37.976 18.598 1.00 0.00 H new ATOM 0 HH TYR A 12 30.390 39.856 17.681 1.00 0.00 H new ATOM 613 N ALA A 13 26.400 36.450 24.370 1.00 0.00 N ATOM 614 CA ALA A 13 25.420 37.240 25.150 1.00 0.00 C ATOM 615 C ALA A 13 25.800 37.490 26.620 1.00 0.00 C ATOM 616 O ALA A 13 25.430 38.520 27.200 1.00 0.00 O ATOM 617 CB ALA A 13 24.060 36.560 25.090 1.00 0.00 C ATOM 0 H ALA A 13 26.128 35.479 24.215 1.00 0.00 H new ATOM 0 HA ALA A 13 25.402 38.224 24.682 1.00 0.00 H new ATOM 0 HB1 ALA A 13 23.337 37.140 25.664 1.00 0.00 H new ATOM 0 HB2 ALA A 13 23.731 36.495 24.053 1.00 0.00 H new ATOM 0 HB3 ALA A 13 24.136 35.557 25.510 1.00 0.00 H new ATOM 619 N GLY A 14 26.590 36.590 27.200 1.00 0.00 N ATOM 620 CA GLY A 14 26.840 36.560 28.660 1.00 0.00 C ATOM 621 C GLY A 14 25.650 35.910 29.360 1.00 0.00 C ATOM 622 O GLY A 14 24.830 36.590 29.970 1.00 0.00 O ATOM 0 H GLY A 14 27.079 35.859 26.684 1.00 0.00 H new ATOM 0 HA2 GLY A 14 27.752 36.002 28.873 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.990 37.572 29.036 1.00 0.00 H new ATOM 624 N VAL A 15 25.570 34.610 29.090 1.00 0.00 N ATOM 625 CA VAL A 15 24.550 33.650 29.560 1.00 0.00 C ATOM 626 C VAL A 15 25.070 32.200 29.510 1.00 0.00 C ATOM 627 O VAL A 15 26.070 31.880 28.880 1.00 0.00 O ATOM 628 CB VAL A 15 23.210 33.730 28.790 1.00 0.00 C ATOM 629 CG1 VAL A 15 22.240 34.640 29.540 1.00 0.00 C ATOM 630 CG2 VAL A 15 23.270 34.170 27.330 1.00 0.00 C ATOM 0 H VAL A 15 26.263 34.157 28.494 1.00 0.00 H new ATOM 0 HA VAL A 15 24.353 33.941 30.592 1.00 0.00 H new ATOM 0 HB VAL A 15 22.874 32.694 28.750 1.00 0.00 H new ATOM 0 HG11 VAL A 15 21.297 34.694 28.995 1.00 0.00 H new ATOM 0 HG12 VAL A 15 22.060 34.238 30.537 1.00 0.00 H new ATOM 0 HG13 VAL A 15 22.669 35.639 29.624 1.00 0.00 H new ATOM 0 HG21 VAL A 15 22.263 34.182 26.912 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.701 35.169 27.269 1.00 0.00 H new ATOM 0 HG23 VAL A 15 23.889 33.473 26.765 1.00 0.00 H new ATOM 632 N SER A 16 24.320 31.340 30.180 1.00 0.00 N ATOM 633 CA SER A 16 24.430 29.880 30.100 1.00 0.00 C ATOM 634 C SER A 16 23.660 29.380 28.870 1.00 0.00 C ATOM 635 O SER A 16 22.730 30.010 28.370 1.00 0.00 O ATOM 636 CB SER A 16 23.870 29.220 31.360 1.00 0.00 C ATOM 637 OG SER A 16 23.780 27.810 31.130 1.00 0.00 O ATOM 0 H SER A 16 23.588 31.645 30.821 1.00 0.00 H new ATOM 0 HA SER A 16 25.483 29.614 30.013 1.00 0.00 H new ATOM 0 HB2 SER A 16 24.516 29.424 32.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 22.888 29.629 31.598 1.00 0.00 H new ATOM 0 HG SER A 16 23.424 27.370 31.930 1.00 0.00 H new ATOM 640 N TYR A 17 24.070 28.200 28.420 1.00 0.00 N ATOM 641 CA TYR A 17 23.430 27.400 27.380 1.00 0.00 C ATOM 642 C TYR A 17 22.050 26.900 27.830 1.00 0.00 C ATOM 643 O TYR A 17 21.180 26.690 26.980 1.00 0.00 O ATOM 644 CB TYR A 17 24.410 26.280 26.960 1.00 0.00 C ATOM 645 CG TYR A 17 24.100 24.840 27.390 1.00 0.00 C ATOM 646 CD1 TYR A 17 24.440 24.360 28.680 1.00 0.00 C ATOM 647 CD2 TYR A 17 23.350 24.050 26.490 1.00 0.00 C ATOM 648 CE1 TYR A 17 24.000 23.080 29.070 1.00 0.00 C ATOM 649 CE2 TYR A 17 22.900 22.780 26.880 1.00 0.00 C ATOM 650 CZ TYR A 17 23.220 22.310 28.170 1.00 0.00 C ATOM 651 OH TYR A 17 22.790 21.070 28.480 1.00 0.00 O ATOM 0 H TYR A 17 24.906 27.749 28.792 1.00 0.00 H new ATOM 0 HA TYR A 17 23.222 28.004 26.497 1.00 0.00 H new ATOM 0 HB2 TYR A 17 24.483 26.293 25.873 1.00 0.00 H new ATOM 0 HB3 TYR A 17 25.395 26.538 27.349 1.00 0.00 H new ATOM 0 HD1 TYR A 17 25.027 24.967 29.353 1.00 0.00 H new ATOM 0 HD2 TYR A 17 23.123 24.424 25.502 1.00 0.00 H new ATOM 0 HE1 TYR A 17 24.254 22.689 30.044 1.00 0.00 H new ATOM 0 HE2 TYR A 17 22.318 22.172 26.203 1.00 0.00 H new ATOM 0 HH TYR A 17 22.270 20.708 27.733 1.00 0.00 H new ATOM 654 N GLN A 18 21.830 26.780 29.140 1.00 0.00 N ATOM 655 CA GLN A 18 20.490 26.450 29.660 1.00 0.00 C ATOM 656 C GLN A 18 19.540 27.630 29.420 1.00 0.00 C ATOM 657 O GLN A 18 18.470 27.460 28.830 1.00 0.00 O ATOM 658 CB GLN A 18 20.570 26.050 31.140 1.00 0.00 C ATOM 659 CG GLN A 18 19.270 25.460 31.720 1.00 0.00 C ATOM 660 CD GLN A 18 18.770 24.160 31.090 1.00 0.00 C ATOM 661 OE1 GLN A 18 17.590 23.830 31.120 1.00 0.00 O ATOM 662 NE2 GLN A 18 19.690 23.320 30.650 1.00 0.00 N ATOM 0 H GLN A 18 22.546 26.903 29.856 1.00 0.00 H new ATOM 0 HA GLN A 18 20.089 25.589 29.125 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.370 25.320 31.262 1.00 0.00 H new ATOM 0 HB3 GLN A 18 20.847 26.927 31.725 1.00 0.00 H new ATOM 0 HG2 GLN A 18 19.420 25.287 32.786 1.00 0.00 H new ATOM 0 HG3 GLN A 18 18.484 26.209 31.626 1.00 0.00 H new ATOM 0 HE21 GLN A 18 20.670 23.602 30.628 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.420 22.389 30.332 1.00 0.00 H new ATOM 666 N THR A 19 19.930 28.820 29.880 1.00 0.00 N ATOM 667 CA THR A 19 19.270 30.110 29.590 1.00 0.00 C ATOM 668 C THR A 19 18.930 30.310 28.090 1.00 0.00 C ATOM 669 O THR A 19 17.770 30.560 27.750 1.00 0.00 O ATOM 670 CB THR A 19 20.210 31.200 30.110 1.00 0.00 C ATOM 671 OG1 THR A 19 20.740 30.790 31.380 1.00 0.00 O ATOM 672 CG2 THR A 19 19.510 32.550 30.250 1.00 0.00 C ATOM 0 H THR A 19 20.743 28.924 30.487 1.00 0.00 H new ATOM 0 HA THR A 19 18.300 30.147 30.087 1.00 0.00 H new ATOM 0 HB THR A 19 21.013 31.330 29.384 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.345 31.482 31.721 1.00 0.00 H new ATOM 0 HG21 THR A 19 20.218 33.290 30.622 1.00 0.00 H new ATOM 0 HG22 THR A 19 19.132 32.866 29.278 1.00 0.00 H new ATOM 0 HG23 THR A 19 18.680 32.458 30.950 1.00 0.00 H new ATOM 675 N VAL A 20 19.890 30.000 27.220 1.00 0.00 N ATOM 676 CA VAL A 20 19.740 30.060 25.750 1.00 0.00 C ATOM 677 C VAL A 20 18.840 28.940 25.150 1.00 0.00 C ATOM 678 O VAL A 20 17.940 29.240 24.380 1.00 0.00 O ATOM 679 CB VAL A 20 21.170 30.240 25.180 1.00 0.00 C ATOM 680 CG1 VAL A 20 21.350 30.030 23.690 1.00 0.00 C ATOM 681 CG2 VAL A 20 21.640 31.660 25.470 1.00 0.00 C ATOM 0 H VAL A 20 20.817 29.693 27.514 1.00 0.00 H new ATOM 0 HA VAL A 20 19.147 30.916 25.430 1.00 0.00 H new ATOM 0 HB VAL A 20 21.744 29.455 25.673 1.00 0.00 H new ATOM 0 HG11 VAL A 20 22.395 30.186 23.424 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.057 29.013 23.428 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.727 30.739 23.145 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.646 31.799 25.073 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.962 32.371 24.998 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.649 31.828 26.547 1.00 0.00 H new ATOM 683 N SER A 21 19.000 27.690 25.600 1.00 0.00 N ATOM 684 CA SER A 21 18.010 26.600 25.390 1.00 0.00 C ATOM 685 C SER A 21 16.580 27.040 25.720 1.00 0.00 C ATOM 686 O SER A 21 15.740 27.080 24.830 1.00 0.00 O ATOM 687 CB SER A 21 18.350 25.360 26.240 1.00 0.00 C ATOM 688 OG SER A 21 17.410 24.310 26.020 1.00 0.00 O ATOM 0 H SER A 21 19.822 27.393 26.125 1.00 0.00 H new ATOM 0 HA SER A 21 18.065 26.349 24.331 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.353 25.011 25.994 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.357 25.630 27.296 1.00 0.00 H new ATOM 0 HG SER A 21 17.650 23.535 26.570 1.00 0.00 H new ATOM 691 N ARG A 22 16.390 27.600 26.920 1.00 0.00 N ATOM 692 CA ARG A 22 15.110 28.220 27.340 1.00 0.00 C ATOM 693 C ARG A 22 14.810 29.650 26.860 1.00 0.00 C ATOM 694 O ARG A 22 13.950 30.370 27.380 1.00 0.00 O ATOM 695 CB ARG A 22 14.910 28.030 28.850 1.00 0.00 C ATOM 696 CG ARG A 22 14.530 26.580 29.140 1.00 0.00 C ATOM 697 CD ARG A 22 14.340 26.450 30.640 1.00 0.00 C ATOM 698 NE ARG A 22 14.270 25.050 31.100 1.00 0.00 N ATOM 699 CZ ARG A 22 14.760 24.610 32.260 1.00 0.00 C ATOM 700 NH1 ARG A 22 15.680 25.320 32.930 1.00 0.00 N ATOM 701 NH2 ARG A 22 14.600 23.340 32.620 1.00 0.00 N ATOM 0 H ARG A 22 17.116 27.641 27.635 1.00 0.00 H new ATOM 0 HA ARG A 22 14.347 27.670 26.789 1.00 0.00 H new ATOM 0 HB2 ARG A 22 15.824 28.290 29.383 1.00 0.00 H new ATOM 0 HB3 ARG A 22 14.129 28.700 29.210 1.00 0.00 H new ATOM 0 HG2 ARG A 22 13.615 26.311 28.613 1.00 0.00 H new ATOM 0 HG3 ARG A 22 15.310 25.902 28.792 1.00 0.00 H new ATOM 0 HD2 ARG A 22 15.164 26.951 31.148 1.00 0.00 H new ATOM 0 HD3 ARG A 22 13.425 26.967 30.929 1.00 0.00 H new ATOM 0 HE ARG A 22 13.815 24.372 30.489 1.00 0.00 H new ATOM 0 HH11 ARG A 22 16.013 26.208 32.553 1.00 0.00 H new ATOM 0 HH12 ARG A 22 16.047 24.972 33.816 1.00 0.00 H new ATOM 0 HH21 ARG A 22 14.100 22.695 32.008 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.977 23.010 33.508 1.00 0.00 H new ATOM 708 N VAL A 23 15.400 29.990 25.720 1.00 0.00 N ATOM 709 CA VAL A 23 15.020 31.120 24.860 1.00 0.00 C ATOM 710 C VAL A 23 14.470 30.480 23.570 1.00 0.00 C ATOM 711 O VAL A 23 13.490 30.990 23.010 1.00 0.00 O ATOM 712 CB VAL A 23 16.210 32.090 24.660 1.00 0.00 C ATOM 713 CG1 VAL A 23 16.270 32.800 23.310 1.00 0.00 C ATOM 714 CG2 VAL A 23 16.180 33.120 25.790 1.00 0.00 C ATOM 0 H VAL A 23 16.192 29.466 25.348 1.00 0.00 H new ATOM 0 HA VAL A 23 14.252 31.759 25.297 1.00 0.00 H new ATOM 0 HB VAL A 23 17.110 31.475 24.680 1.00 0.00 H new ATOM 0 HG11 VAL A 23 17.142 33.453 23.281 1.00 0.00 H new ATOM 0 HG12 VAL A 23 16.344 32.060 22.513 1.00 0.00 H new ATOM 0 HG13 VAL A 23 15.367 33.394 23.171 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.011 33.816 25.670 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.239 33.669 25.757 1.00 0.00 H new ATOM 0 HG23 VAL A 23 16.269 32.610 26.749 1.00 0.00 H new ATOM 716 N VAL A 24 15.180 29.460 23.090 1.00 0.00 N ATOM 717 CA VAL A 24 14.790 28.610 21.950 1.00 0.00 C ATOM 718 C VAL A 24 13.510 27.800 22.260 1.00 0.00 C ATOM 719 O VAL A 24 12.450 28.100 21.710 1.00 0.00 O ATOM 720 CB VAL A 24 16.000 27.750 21.490 1.00 0.00 C ATOM 721 CG1 VAL A 24 15.590 26.760 20.400 1.00 0.00 C ATOM 722 CG2 VAL A 24 17.170 28.560 20.920 1.00 0.00 C ATOM 0 H VAL A 24 16.076 29.187 23.494 1.00 0.00 H new ATOM 0 HA VAL A 24 14.520 29.238 21.101 1.00 0.00 H new ATOM 0 HB VAL A 24 16.327 27.249 22.401 1.00 0.00 H new ATOM 0 HG11 VAL A 24 16.457 26.172 20.098 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.817 26.095 20.785 1.00 0.00 H new ATOM 0 HG13 VAL A 24 15.204 27.306 19.539 1.00 0.00 H new ATOM 0 HG21 VAL A 24 17.971 27.883 20.624 1.00 0.00 H new ATOM 0 HG22 VAL A 24 16.832 29.125 20.051 1.00 0.00 H new ATOM 0 HG23 VAL A 24 17.540 29.249 21.679 1.00 0.00 H new ATOM 724 N ASN A 25 13.620 26.840 23.180 1.00 0.00 N ATOM 725 CA ASN A 25 12.570 25.880 23.570 1.00 0.00 C ATOM 726 C ASN A 25 12.320 25.730 25.070 1.00 0.00 C ATOM 727 O ASN A 25 13.260 25.790 25.870 1.00 0.00 O ATOM 728 CB ASN A 25 13.010 24.500 23.070 1.00 0.00 C ATOM 729 CG ASN A 25 12.490 24.320 21.650 1.00 0.00 C ATOM 730 OD1 ASN A 25 11.330 24.560 21.360 1.00 0.00 O ATOM 731 ND2 ASN A 25 13.240 23.720 20.770 1.00 0.00 N ATOM 0 H ASN A 25 14.484 26.699 23.703 1.00 0.00 H new ATOM 0 HA ASN A 25 11.646 26.265 23.138 1.00 0.00 H new ATOM 0 HB2 ASN A 25 14.097 24.417 23.090 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.619 23.718 23.720 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.854 23.462 19.862 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.213 23.508 20.989 1.00 0.00 H new ATOM 735 N GLN A 26 11.090 25.340 25.420 1.00 0.00 N ATOM 736 CA GLN A 26 10.650 25.130 26.820 1.00 0.00 C ATOM 737 C GLN A 26 10.990 26.360 27.700 1.00 0.00 C ATOM 738 O GLN A 26 11.370 26.290 28.870 1.00 0.00 O ATOM 739 CB GLN A 26 11.350 23.860 27.300 1.00 0.00 C ATOM 740 CG GLN A 26 11.040 23.330 28.700 1.00 0.00 C ATOM 741 CD GLN A 26 12.100 22.300 29.060 1.00 0.00 C ATOM 742 OE1 GLN A 26 12.890 22.480 29.990 1.00 0.00 O ATOM 743 NE2 GLN A 26 12.280 21.330 28.180 1.00 0.00 N ATOM 0 H GLN A 26 10.356 25.157 24.736 1.00 0.00 H new ATOM 0 HA GLN A 26 9.568 25.015 26.889 1.00 0.00 H new ATOM 0 HB2 GLN A 26 11.119 23.067 26.589 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.424 24.035 27.244 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.039 24.145 29.424 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.048 22.880 28.726 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.613 21.201 27.419 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.086 20.710 28.262 1.00 0.00 H new ATOM 747 N ALA A 27 10.840 27.520 27.070 1.00 0.00 N ATOM 748 CA ALA A 27 11.220 28.840 27.590 1.00 0.00 C ATOM 749 C ALA A 27 10.520 29.220 28.890 1.00 0.00 C ATOM 750 O ALA A 27 9.400 28.800 29.150 1.00 0.00 O ATOM 751 CB ALA A 27 11.000 29.880 26.500 1.00 0.00 C ATOM 0 H ALA A 27 10.431 27.574 26.137 1.00 0.00 H new ATOM 0 HA ALA A 27 12.276 28.799 27.856 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.279 30.865 26.875 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.614 29.634 25.633 1.00 0.00 H new ATOM 0 HB3 ALA A 27 9.949 29.887 26.210 1.00 0.00 H new ATOM 753 N SER A 28 11.420 29.560 29.800 1.00 0.00 N ATOM 754 CA SER A 28 11.100 30.120 31.120 1.00 0.00 C ATOM 755 C SER A 28 12.340 30.790 31.720 1.00 0.00 C ATOM 756 O SER A 28 13.470 30.440 31.360 1.00 0.00 O ATOM 757 CB SER A 28 10.630 29.000 32.060 1.00 0.00 C ATOM 758 OG SER A 28 11.730 28.200 32.530 1.00 0.00 O ATOM 0 H SER A 28 12.422 29.454 29.644 1.00 0.00 H new ATOM 0 HA SER A 28 10.308 30.859 31.004 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.107 29.436 32.912 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.915 28.364 31.538 1.00 0.00 H new ATOM 0 HG SER A 28 11.393 27.499 33.126 1.00 0.00 H new ATOM 761 N HIS A 29 12.110 31.760 32.610 1.00 0.00 N ATOM 762 CA HIS A 29 13.140 32.420 33.430 1.00 0.00 C ATOM 763 C HIS A 29 14.150 33.270 32.650 1.00 0.00 C ATOM 764 O HIS A 29 15.360 33.220 32.850 1.00 0.00 O ATOM 765 CB HIS A 29 13.860 31.390 34.320 1.00 0.00 C ATOM 766 CG HIS A 29 12.960 30.880 35.430 1.00 0.00 C ATOM 767 ND1 HIS A 29 12.970 31.330 36.680 1.00 0.00 N ATOM 768 CD2 HIS A 29 12.210 29.780 35.390 1.00 0.00 C ATOM 769 CE1 HIS A 29 12.270 30.460 37.410 1.00 0.00 C ATOM 770 NE2 HIS A 29 11.780 29.520 36.610 1.00 0.00 N ATOM 0 H HIS A 29 11.173 32.122 32.788 1.00 0.00 H new ATOM 0 HA HIS A 29 12.598 33.135 34.049 1.00 0.00 H new ATOM 0 HB2 HIS A 29 14.194 30.552 33.709 1.00 0.00 H new ATOM 0 HB3 HIS A 29 14.751 31.844 34.754 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.991 29.198 34.507 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.125 30.512 38.479 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.182 28.741 36.887 1.00 0.00 H new ATOM 774 N VAL A 30 13.580 34.360 32.160 1.00 0.00 N ATOM 775 CA VAL A 30 14.300 35.300 31.270 1.00 0.00 C ATOM 776 C VAL A 30 13.720 36.710 31.340 1.00 0.00 C ATOM 777 O VAL A 30 12.590 37.010 30.930 1.00 0.00 O ATOM 778 CB VAL A 30 14.440 34.680 29.850 1.00 0.00 C ATOM 779 CG1 VAL A 30 13.090 34.470 29.150 1.00 0.00 C ATOM 780 CG2 VAL A 30 15.370 35.530 29.000 1.00 0.00 C ATOM 0 H VAL A 30 12.616 34.629 32.357 1.00 0.00 H new ATOM 0 HA VAL A 30 15.322 35.444 31.620 1.00 0.00 H new ATOM 0 HB VAL A 30 14.872 33.687 29.974 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.255 34.035 28.164 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.473 33.797 29.745 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.583 35.429 29.043 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.462 35.088 28.008 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.964 36.538 28.912 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.353 35.575 29.469 1.00 0.00 H new ATOM 782 N SER A 31 14.600 37.600 31.780 1.00 0.00 N ATOM 783 CA SER A 31 14.250 38.980 32.170 1.00 0.00 C ATOM 784 C SER A 31 14.760 39.970 31.120 1.00 0.00 C ATOM 785 O SER A 31 15.750 39.700 30.430 1.00 0.00 O ATOM 786 CB SER A 31 14.960 39.380 33.460 1.00 0.00 C ATOM 787 OG SER A 31 14.920 38.370 34.470 1.00 0.00 O ATOM 0 H SER A 31 15.593 37.391 31.881 1.00 0.00 H new ATOM 0 HA SER A 31 13.166 39.007 32.280 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.000 39.616 33.235 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.504 40.290 33.849 1.00 0.00 H new ATOM 0 HG SER A 31 15.392 38.687 35.268 1.00 0.00 H new ATOM 790 N ALA A 32 14.290 41.200 31.300 1.00 0.00 N ATOM 791 CA ALA A 32 14.600 42.380 30.470 1.00 0.00 C ATOM 792 C ALA A 32 16.070 42.510 29.990 1.00 0.00 C ATOM 793 O ALA A 32 16.300 42.570 28.790 1.00 0.00 O ATOM 794 CB ALA A 32 14.170 43.600 31.280 1.00 0.00 C ATOM 0 H ALA A 32 13.651 41.422 32.063 1.00 0.00 H new ATOM 0 HA ALA A 32 14.055 42.280 29.531 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.377 44.506 30.711 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.102 43.540 31.490 1.00 0.00 H new ATOM 0 HB3 ALA A 32 14.723 43.627 32.219 1.00 0.00 H new ATOM 796 N LYS A 33 17.050 42.410 30.890 1.00 0.00 N ATOM 797 CA LYS A 33 18.480 42.630 30.570 1.00 0.00 C ATOM 798 C LYS A 33 19.050 41.520 29.670 1.00 0.00 C ATOM 799 O LYS A 33 19.440 41.780 28.530 1.00 0.00 O ATOM 800 CB LYS A 33 19.340 42.810 31.820 1.00 0.00 C ATOM 801 CG LYS A 33 20.770 43.260 31.480 1.00 0.00 C ATOM 802 CD LYS A 33 20.760 44.750 31.120 1.00 0.00 C ATOM 803 CE LYS A 33 21.980 45.230 30.350 1.00 0.00 C ATOM 804 NZ LYS A 33 21.650 46.580 29.880 1.00 0.00 N ATOM 0 H LYS A 33 16.884 42.174 31.868 1.00 0.00 H new ATOM 0 HA LYS A 33 18.519 43.565 30.012 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.875 43.546 32.476 1.00 0.00 H new ATOM 0 HB3 LYS A 33 19.378 41.871 32.372 1.00 0.00 H new ATOM 0 HG2 LYS A 33 21.431 43.084 32.329 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.159 42.675 30.646 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.869 44.960 30.528 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.677 45.330 32.039 1.00 0.00 H new ATOM 0 HE2 LYS A 33 22.864 45.243 30.987 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.200 44.567 29.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 22.452 46.966 29.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 20.810 46.539 29.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 21.454 47.194 30.696 1.00 0.00 H new ATOM 809 N THR A 34 19.010 40.290 30.190 1.00 0.00 N ATOM 810 CA THR A 34 19.380 39.060 29.470 1.00 0.00 C ATOM 811 C THR A 34 18.680 38.860 28.120 1.00 0.00 C ATOM 812 O THR A 34 19.360 38.650 27.110 1.00 0.00 O ATOM 813 CB THR A 34 19.130 37.830 30.340 1.00 0.00 C ATOM 814 OG1 THR A 34 17.850 37.920 30.990 1.00 0.00 O ATOM 815 CG2 THR A 34 20.320 37.640 31.280 1.00 0.00 C ATOM 0 H THR A 34 18.712 40.113 31.149 1.00 0.00 H new ATOM 0 HA THR A 34 20.441 39.182 29.253 1.00 0.00 H new ATOM 0 HB THR A 34 19.066 36.925 29.735 1.00 0.00 H new ATOM 0 HG1 THR A 34 17.273 38.536 30.492 1.00 0.00 H new ATOM 0 HG21 THR A 34 20.152 36.764 31.907 1.00 0.00 H new ATOM 0 HG22 THR A 34 21.228 37.498 30.694 1.00 0.00 H new ATOM 0 HG23 THR A 34 20.430 38.522 31.911 1.00 0.00 H new ATOM 818 N ARG A 35 17.390 39.200 28.050 1.00 0.00 N ATOM 819 CA ARG A 35 16.590 39.100 26.810 1.00 0.00 C ATOM 820 C ARG A 35 17.210 39.920 25.660 1.00 0.00 C ATOM 821 O ARG A 35 17.510 39.360 24.600 1.00 0.00 O ATOM 822 CB ARG A 35 15.140 39.510 27.080 1.00 0.00 C ATOM 823 CG ARG A 35 14.270 39.330 25.830 1.00 0.00 C ATOM 824 CD ARG A 35 12.800 39.100 26.170 1.00 0.00 C ATOM 825 NE ARG A 35 12.280 40.320 26.800 1.00 0.00 N ATOM 826 CZ ARG A 35 11.550 40.410 27.920 1.00 0.00 C ATOM 827 NH1 ARG A 35 10.920 39.380 28.490 1.00 0.00 N ATOM 828 NH2 ARG A 35 11.300 41.620 28.420 1.00 0.00 N ATOM 0 H ARG A 35 16.863 39.554 28.849 1.00 0.00 H new ATOM 0 HA ARG A 35 16.595 38.059 26.487 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.736 38.911 27.896 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.108 40.551 27.402 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.360 40.214 25.198 1.00 0.00 H new ATOM 0 HG3 ARG A 35 14.642 38.485 25.251 1.00 0.00 H new ATOM 0 HD2 ARG A 35 12.233 38.866 25.269 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.694 38.249 26.843 1.00 0.00 H new ATOM 0 HE ARG A 35 12.499 41.199 26.332 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.978 38.452 28.071 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.381 39.521 29.344 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.662 42.450 27.951 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.747 41.716 29.272 1.00 0.00 H new ATOM 835 N GLU A 36 17.520 41.180 25.950 1.00 0.00 N ATOM 836 CA GLU A 36 18.250 42.060 25.010 1.00 0.00 C ATOM 837 C GLU A 36 19.590 41.440 24.540 1.00 0.00 C ATOM 838 O GLU A 36 19.830 41.320 23.340 1.00 0.00 O ATOM 839 CB GLU A 36 18.490 43.410 25.700 1.00 0.00 C ATOM 840 CG GLU A 36 18.920 44.500 24.720 1.00 0.00 C ATOM 841 CD GLU A 36 19.500 45.730 25.410 1.00 0.00 C ATOM 842 OE1 GLU A 36 18.760 46.690 25.720 1.00 0.00 O ATOM 843 OE2 GLU A 36 20.740 45.770 25.530 1.00 0.00 O ATOM 0 H GLU A 36 17.279 41.628 26.834 1.00 0.00 H new ATOM 0 HA GLU A 36 17.644 42.192 24.114 1.00 0.00 H new ATOM 0 HB2 GLU A 36 17.577 43.722 26.208 1.00 0.00 H new ATOM 0 HB3 GLU A 36 19.256 43.292 26.466 1.00 0.00 H new ATOM 0 HG2 GLU A 36 19.662 44.092 24.034 1.00 0.00 H new ATOM 0 HG3 GLU A 36 18.061 44.799 24.119 1.00 0.00 H new ATOM 845 N LYS A 37 20.380 40.940 25.500 1.00 0.00 N ATOM 846 CA LYS A 37 21.690 40.280 25.280 1.00 0.00 C ATOM 847 C LYS A 37 21.650 39.080 24.320 1.00 0.00 C ATOM 848 O LYS A 37 22.460 38.980 23.400 1.00 0.00 O ATOM 849 CB LYS A 37 22.270 39.770 26.600 1.00 0.00 C ATOM 850 CG LYS A 37 22.670 40.870 27.570 1.00 0.00 C ATOM 851 CD LYS A 37 23.780 41.690 26.960 1.00 0.00 C ATOM 852 CE LYS A 37 24.220 42.680 28.010 1.00 0.00 C ATOM 853 NZ LYS A 37 25.240 43.500 27.380 1.00 0.00 N ATOM 0 H LYS A 37 20.123 40.981 26.486 1.00 0.00 H new ATOM 0 HA LYS A 37 22.306 41.058 24.830 1.00 0.00 H new ATOM 0 HB2 LYS A 37 21.535 39.125 27.082 1.00 0.00 H new ATOM 0 HB3 LYS A 37 23.143 39.154 26.386 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.812 41.505 27.792 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.999 40.437 28.515 1.00 0.00 H new ATOM 0 HD2 LYS A 37 24.611 41.052 26.658 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.432 42.205 26.065 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.382 43.290 28.348 1.00 0.00 H new ATOM 0 HE3 LYS A 37 24.616 42.169 28.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.585 44.207 28.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 26.031 42.897 27.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 24.835 43.983 26.553 1.00 0.00 H new ATOM 858 N VAL A 38 20.740 38.160 24.620 1.00 0.00 N ATOM 859 CA VAL A 38 20.480 36.970 23.790 1.00 0.00 C ATOM 860 C VAL A 38 20.100 37.380 22.350 1.00 0.00 C ATOM 861 O VAL A 38 20.750 36.910 21.420 1.00 0.00 O ATOM 862 CB VAL A 38 19.390 36.040 24.390 1.00 0.00 C ATOM 863 CG1 VAL A 38 19.290 34.740 23.580 1.00 0.00 C ATOM 864 CG2 VAL A 38 19.680 35.680 25.850 1.00 0.00 C ATOM 0 H VAL A 38 20.152 38.212 25.452 1.00 0.00 H new ATOM 0 HA VAL A 38 21.408 36.399 23.769 1.00 0.00 H new ATOM 0 HB VAL A 38 18.450 36.590 24.345 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.522 34.099 24.013 1.00 0.00 H new ATOM 0 HG12 VAL A 38 19.028 34.974 22.548 1.00 0.00 H new ATOM 0 HG13 VAL A 38 20.249 34.223 23.603 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.892 35.029 26.228 1.00 0.00 H new ATOM 0 HG22 VAL A 38 20.638 35.165 25.914 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.717 36.590 26.449 1.00 0.00 H new ATOM 866 N GLU A 39 19.200 38.350 22.200 1.00 0.00 N ATOM 867 CA GLU A 39 18.860 38.870 20.860 1.00 0.00 C ATOM 868 C GLU A 39 20.040 39.500 20.130 1.00 0.00 C ATOM 869 O GLU A 39 20.280 39.210 18.950 1.00 0.00 O ATOM 870 CB GLU A 39 17.630 39.790 20.860 1.00 0.00 C ATOM 871 CG GLU A 39 16.380 38.920 20.860 1.00 0.00 C ATOM 872 CD GLU A 39 15.080 39.680 20.600 1.00 0.00 C ATOM 873 OE1 GLU A 39 14.840 40.100 19.450 1.00 0.00 O ATOM 874 OE2 GLU A 39 14.340 39.880 21.580 1.00 0.00 O ATOM 0 H GLU A 39 18.696 38.791 22.970 1.00 0.00 H new ATOM 0 HA GLU A 39 18.587 37.985 20.286 1.00 0.00 H new ATOM 0 HB2 GLU A 39 17.641 40.438 21.736 1.00 0.00 H new ATOM 0 HB3 GLU A 39 17.641 40.438 19.984 1.00 0.00 H new ATOM 0 HG2 GLU A 39 16.491 38.146 20.101 1.00 0.00 H new ATOM 0 HG3 GLU A 39 16.304 38.414 21.823 1.00 0.00 H new ATOM 876 N ALA A 40 20.820 40.320 20.850 1.00 0.00 N ATOM 877 CA ALA A 40 22.090 40.880 20.360 1.00 0.00 C ATOM 878 C ALA A 40 23.010 39.770 19.790 1.00 0.00 C ATOM 879 O ALA A 40 23.350 39.820 18.610 1.00 0.00 O ATOM 880 CB ALA A 40 22.760 41.620 21.520 1.00 0.00 C ATOM 0 H ALA A 40 20.586 40.616 21.797 1.00 0.00 H new ATOM 0 HA ALA A 40 21.899 41.574 19.541 1.00 0.00 H new ATOM 0 HB1 ALA A 40 23.705 42.045 21.183 1.00 0.00 H new ATOM 0 HB2 ALA A 40 22.106 42.420 21.868 1.00 0.00 H new ATOM 0 HB3 ALA A 40 22.947 40.923 22.337 1.00 0.00 H new ATOM 882 N ALA A 41 23.210 38.690 20.560 1.00 0.00 N ATOM 883 CA ALA A 41 24.020 37.530 20.130 1.00 0.00 C ATOM 884 C ALA A 41 23.420 36.630 19.040 1.00 0.00 C ATOM 885 O ALA A 41 24.130 36.240 18.110 1.00 0.00 O ATOM 886 CB ALA A 41 24.440 36.670 21.320 1.00 0.00 C ATOM 0 H ALA A 41 22.818 38.592 21.497 1.00 0.00 H new ATOM 0 HA ALA A 41 24.883 38.004 19.662 1.00 0.00 H new ATOM 0 HB1 ALA A 41 25.034 35.826 20.968 1.00 0.00 H new ATOM 0 HB2 ALA A 41 25.034 37.269 22.010 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.552 36.300 21.833 1.00 0.00 H new ATOM 888 N MET A 42 22.110 36.400 19.100 1.00 0.00 N ATOM 889 CA MET A 42 21.380 35.640 18.060 1.00 0.00 C ATOM 890 C MET A 42 21.590 36.220 16.650 1.00 0.00 C ATOM 891 O MET A 42 21.820 35.460 15.700 1.00 0.00 O ATOM 892 CB MET A 42 19.890 35.550 18.360 1.00 0.00 C ATOM 893 CG MET A 42 19.560 34.620 19.530 1.00 0.00 C ATOM 894 SD MET A 42 20.160 32.910 19.300 1.00 0.00 S ATOM 895 CE MET A 42 19.560 32.180 20.800 1.00 0.00 C ATOM 0 H MET A 42 21.518 36.729 19.862 1.00 0.00 H new ATOM 0 HA MET A 42 21.802 34.635 18.080 1.00 0.00 H new ATOM 0 HB2 MET A 42 19.511 36.548 18.581 1.00 0.00 H new ATOM 0 HB3 MET A 42 19.368 35.200 17.469 1.00 0.00 H new ATOM 0 HG2 MET A 42 19.995 35.029 20.442 1.00 0.00 H new ATOM 0 HG3 MET A 42 18.480 34.600 19.674 1.00 0.00 H new ATOM 0 HE1 MET A 42 19.838 31.127 20.829 1.00 0.00 H new ATOM 0 HE2 MET A 42 19.998 32.694 21.655 1.00 0.00 H new ATOM 0 HE3 MET A 42 18.474 32.270 20.839 1.00 0.00 H new ATOM 897 N ALA A 43 21.390 37.530 16.500 1.00 0.00 N ATOM 898 CA ALA A 43 21.580 38.230 15.210 1.00 0.00 C ATOM 899 C ALA A 43 23.050 38.400 14.750 1.00 0.00 C ATOM 900 O ALA A 43 23.310 38.360 13.550 1.00 0.00 O ATOM 901 CB ALA A 43 20.830 39.560 15.190 1.00 0.00 C ATOM 0 H ALA A 43 21.093 38.142 17.260 1.00 0.00 H new ATOM 0 HA ALA A 43 21.146 37.560 14.468 1.00 0.00 H new ATOM 0 HB1 ALA A 43 20.988 40.052 14.230 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.765 39.379 15.334 1.00 0.00 H new ATOM 0 HB3 ALA A 43 21.201 40.199 15.991 1.00 0.00 H new ATOM 903 N GLU A 44 23.950 38.710 15.680 1.00 0.00 N ATOM 904 CA GLU A 44 25.400 38.790 15.360 1.00 0.00 C ATOM 905 C GLU A 44 26.070 37.480 14.910 1.00 0.00 C ATOM 906 O GLU A 44 26.910 37.540 14.020 1.00 0.00 O ATOM 907 CB GLU A 44 26.250 39.480 16.440 1.00 0.00 C ATOM 908 CG GLU A 44 26.760 40.880 16.040 1.00 0.00 C ATOM 909 CD GLU A 44 25.780 42.030 16.330 1.00 0.00 C ATOM 910 OE1 GLU A 44 24.970 42.330 15.440 1.00 0.00 O ATOM 911 OE2 GLU A 44 25.930 42.700 17.380 1.00 0.00 O ATOM 0 H GLU A 44 23.720 38.910 16.653 1.00 0.00 H new ATOM 0 HA GLU A 44 25.382 39.433 14.480 1.00 0.00 H new ATOM 0 HB2 GLU A 44 25.659 39.567 17.352 1.00 0.00 H new ATOM 0 HB3 GLU A 44 27.106 38.846 16.674 1.00 0.00 H new ATOM 0 HG2 GLU A 44 27.694 41.075 16.567 1.00 0.00 H new ATOM 0 HG3 GLU A 44 26.990 40.877 14.975 1.00 0.00 H new ATOM 913 N LEU A 45 25.660 36.310 15.410 1.00 0.00 N ATOM 914 CA LEU A 45 26.270 35.030 15.020 1.00 0.00 C ATOM 915 C LEU A 45 25.290 34.150 14.250 1.00 0.00 C ATOM 916 O LEU A 45 24.110 34.060 14.590 1.00 0.00 O ATOM 917 CB LEU A 45 26.760 34.320 16.280 1.00 0.00 C ATOM 918 CG LEU A 45 27.990 35.000 16.910 1.00 0.00 C ATOM 919 CD1 LEU A 45 28.300 34.340 18.250 1.00 0.00 C ATOM 920 CD2 LEU A 45 29.220 34.860 16.010 1.00 0.00 C ATOM 0 H LEU A 45 24.904 36.221 16.089 1.00 0.00 H new ATOM 0 HA LEU A 45 27.109 35.225 14.352 1.00 0.00 H new ATOM 0 HB2 LEU A 45 25.953 34.290 17.012 1.00 0.00 H new ATOM 0 HB3 LEU A 45 27.007 33.287 16.036 1.00 0.00 H new ATOM 0 HG LEU A 45 27.762 36.058 17.040 1.00 0.00 H new ATOM 0 HD11 LEU A 45 29.170 34.819 18.699 1.00 0.00 H new ATOM 0 HD12 LEU A 45 27.443 34.447 18.915 1.00 0.00 H new ATOM 0 HD13 LEU A 45 28.508 33.281 18.095 1.00 0.00 H new ATOM 0 HD21 LEU A 45 30.073 35.350 16.480 1.00 0.00 H new ATOM 0 HD22 LEU A 45 29.444 33.804 15.862 1.00 0.00 H new ATOM 0 HD23 LEU A 45 29.020 35.327 15.046 1.00 0.00 H new ATOM 922 N ASN A 46 25.860 33.310 13.400 1.00 0.00 N ATOM 923 CA ASN A 46 25.120 32.510 12.410 1.00 0.00 C ATOM 924 C ASN A 46 24.500 31.210 12.970 1.00 0.00 C ATOM 925 O ASN A 46 24.530 30.160 12.330 1.00 0.00 O ATOM 926 CB ASN A 46 26.070 32.230 11.230 1.00 0.00 C ATOM 927 CG ASN A 46 27.380 31.550 11.650 1.00 0.00 C ATOM 928 OD1 ASN A 46 27.440 30.380 11.990 1.00 0.00 O ATOM 929 ND2 ASN A 46 28.440 32.320 11.750 1.00 0.00 N ATOM 0 H ASN A 46 26.868 33.155 13.371 1.00 0.00 H new ATOM 0 HA ASN A 46 24.255 33.088 12.086 1.00 0.00 H new ATOM 0 HB2 ASN A 46 25.558 31.599 10.503 1.00 0.00 H new ATOM 0 HB3 ASN A 46 26.302 33.170 10.729 1.00 0.00 H new ATOM 0 HD21 ASN A 46 29.314 31.940 12.112 1.00 0.00 H new ATOM 0 HD22 ASN A 46 28.389 33.298 11.465 1.00 0.00 H new ATOM 933 N TYR A 47 24.000 31.310 14.190 1.00 0.00 N ATOM 934 CA TYR A 47 23.300 30.230 14.920 1.00 0.00 C ATOM 935 C TYR A 47 22.340 29.440 14.030 1.00 0.00 C ATOM 936 O TYR A 47 21.390 29.980 13.480 1.00 0.00 O ATOM 937 CB TYR A 47 22.530 30.820 16.100 1.00 0.00 C ATOM 938 CG TYR A 47 21.870 29.750 16.960 1.00 0.00 C ATOM 939 CD1 TYR A 47 22.750 28.990 17.760 1.00 0.00 C ATOM 940 CD2 TYR A 47 20.530 29.340 16.750 1.00 0.00 C ATOM 941 CE1 TYR A 47 22.320 27.770 18.300 1.00 0.00 C ATOM 942 CE2 TYR A 47 20.090 28.120 17.300 1.00 0.00 C ATOM 943 CZ TYR A 47 21.010 27.340 18.040 1.00 0.00 C ATOM 944 OH TYR A 47 20.670 26.070 18.410 1.00 0.00 O ATOM 0 H TYR A 47 24.065 32.172 14.732 1.00 0.00 H new ATOM 0 HA TYR A 47 24.063 29.536 15.271 1.00 0.00 H new ATOM 0 HB2 TYR A 47 23.210 31.408 16.716 1.00 0.00 H new ATOM 0 HB3 TYR A 47 21.767 31.503 15.727 1.00 0.00 H new ATOM 0 HD1 TYR A 47 23.750 29.347 17.955 1.00 0.00 H new ATOM 0 HD2 TYR A 47 19.854 29.956 16.175 1.00 0.00 H new ATOM 0 HE1 TYR A 47 22.985 27.172 18.905 1.00 0.00 H new ATOM 0 HE2 TYR A 47 19.072 27.787 17.160 1.00 0.00 H new ATOM 0 HH TYR A 47 19.695 25.976 18.399 1.00 0.00 H new ATOM 947 N ILE A 48 22.460 28.130 14.190 1.00 0.00 N ATOM 948 CA ILE A 48 21.710 27.130 13.410 1.00 0.00 C ATOM 949 C ILE A 48 21.100 26.210 14.480 1.00 0.00 C ATOM 950 O ILE A 48 21.860 25.650 15.280 1.00 0.00 O ATOM 951 CB ILE A 48 22.670 26.240 12.600 1.00 0.00 C ATOM 952 CG1 ILE A 48 23.790 27.000 11.900 1.00 0.00 C ATOM 953 CG2 ILE A 48 21.910 25.360 11.590 1.00 0.00 C ATOM 954 CD1 ILE A 48 25.000 27.130 12.840 1.00 0.00 C ATOM 0 H ILE A 48 23.091 27.715 14.876 1.00 0.00 H new ATOM 0 HA ILE A 48 21.001 27.610 12.736 1.00 0.00 H new ATOM 0 HB ILE A 48 23.151 25.603 13.342 1.00 0.00 H new ATOM 0 HG12 ILE A 48 24.081 26.478 10.988 1.00 0.00 H new ATOM 0 HG13 ILE A 48 23.441 27.989 11.604 1.00 0.00 H new ATOM 0 HG21 ILE A 48 22.620 24.745 11.036 1.00 0.00 H new ATOM 0 HG22 ILE A 48 21.211 24.716 12.123 1.00 0.00 H new ATOM 0 HG23 ILE A 48 21.361 25.995 10.895 1.00 0.00 H new ATOM 0 HD11 ILE A 48 25.797 27.674 12.334 1.00 0.00 H new ATOM 0 HD12 ILE A 48 24.706 27.671 13.739 1.00 0.00 H new ATOM 0 HD13 ILE A 48 25.356 26.137 13.114 1.00 0.00 H new ATOM 956 N PRO A 49 19.780 25.980 14.420 1.00 0.00 N ATOM 957 CA PRO A 49 19.140 25.030 15.340 1.00 0.00 C ATOM 958 C PRO A 49 19.820 23.670 15.140 1.00 0.00 C ATOM 959 O PRO A 49 20.240 23.350 14.030 1.00 0.00 O ATOM 960 CB PRO A 49 17.670 25.050 14.920 1.00 0.00 C ATOM 961 CG PRO A 49 17.490 26.410 14.260 1.00 0.00 C ATOM 962 CD PRO A 49 18.800 26.600 13.510 1.00 0.00 C ATOM 0 HA PRO A 49 19.225 25.264 16.401 1.00 0.00 H new ATOM 0 HB2 PRO A 49 17.442 24.238 14.229 1.00 0.00 H new ATOM 0 HB3 PRO A 49 17.009 24.933 15.779 1.00 0.00 H new ATOM 0 HG2 PRO A 49 16.633 26.422 13.586 1.00 0.00 H new ATOM 0 HG3 PRO A 49 17.328 27.198 14.996 1.00 0.00 H new ATOM 0 HD2 PRO A 49 18.785 26.111 12.536 1.00 0.00 H new ATOM 0 HD3 PRO A 49 19.018 27.653 13.335 1.00 0.00 H new ATOM 963 N ASN A 50 20.330 23.150 16.260 1.00 0.00 N ATOM 964 CA ASN A 50 20.960 21.810 16.320 1.00 0.00 C ATOM 965 C ASN A 50 22.370 21.680 15.710 1.00 0.00 C ATOM 966 O ASN A 50 22.830 20.580 15.410 1.00 0.00 O ATOM 967 CB ASN A 50 20.060 20.740 15.690 1.00 0.00 C ATOM 968 CG ASN A 50 18.850 20.510 16.570 1.00 0.00 C ATOM 969 OD1 ASN A 50 17.810 21.150 16.470 1.00 0.00 O ATOM 970 ND2 ASN A 50 19.020 19.610 17.510 1.00 0.00 N ATOM 0 H ASN A 50 20.322 23.639 17.155 1.00 0.00 H new ATOM 0 HA ASN A 50 21.083 21.655 17.392 1.00 0.00 H new ATOM 0 HB2 ASN A 50 19.744 21.056 14.696 1.00 0.00 H new ATOM 0 HB3 ASN A 50 20.615 19.810 15.568 1.00 0.00 H new ATOM 0 HD21 ASN A 50 18.275 19.428 18.182 1.00 0.00 H new ATOM 0 HD22 ASN A 50 19.897 19.093 17.568 1.00 0.00 H new ATOM 974 N ARG A 51 23.070 22.800 15.610 1.00 0.00 N ATOM 975 CA ARG A 51 24.480 22.760 15.180 1.00 0.00 C ATOM 976 C ARG A 51 25.400 23.530 16.120 1.00 0.00 C ATOM 977 O ARG A 51 25.050 24.700 16.380 1.00 0.00 O ATOM 978 CB ARG A 51 24.660 23.260 13.750 1.00 0.00 C ATOM 979 CG ARG A 51 24.250 22.200 12.710 1.00 0.00 C ATOM 980 CD ARG A 51 25.170 20.970 12.740 1.00 0.00 C ATOM 981 NE ARG A 51 26.580 21.360 12.540 1.00 0.00 N ATOM 982 CZ ARG A 51 27.660 20.860 13.150 1.00 0.00 C ATOM 983 NH1 ARG A 51 27.580 19.940 14.110 1.00 0.00 N ATOM 984 NH2 ARG A 51 28.840 21.320 12.750 1.00 0.00 N ATOM 985 OXT ARG A 51 26.530 23.030 16.340 1.00 0.00 O ATOM 0 H ARG A 51 22.706 23.731 15.813 1.00 0.00 H new ATOM 0 HA ARG A 51 24.767 21.709 15.215 1.00 0.00 H new ATOM 0 HB2 ARG A 51 24.064 24.161 13.604 1.00 0.00 H new ATOM 0 HB3 ARG A 51 25.702 23.538 13.592 1.00 0.00 H new ATOM 0 HG2 ARG A 51 23.223 21.888 12.898 1.00 0.00 H new ATOM 0 HG3 ARG A 51 24.271 22.643 11.714 1.00 0.00 H new ATOM 0 HD2 ARG A 51 25.063 20.455 13.694 1.00 0.00 H new ATOM 0 HD3 ARG A 51 24.869 20.267 11.963 1.00 0.00 H new ATOM 0 HE ARG A 51 26.750 22.097 11.856 1.00 0.00 H new ATOM 0 HH11 ARG A 51 26.669 19.590 14.406 1.00 0.00 H new ATOM 0 HH12 ARG A 51 28.430 19.586 14.549 1.00 0.00 H new ATOM 0 HH21 ARG A 51 28.890 22.021 12.011 1.00 0.00 H new ATOM 0 HH22 ARG A 51 29.696 20.972 13.182 1.00 0.00 H new