USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=13 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 17 TYR OH : rot 62:sc= 1.06 USER MOD Single : A 5 THR OG1 : rot -79:sc= 0.61 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.165 USER MOD Single : A 18 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.7!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.09 X(o=-0.09,f=-0.078) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 168:sc=-0.00215 (180deg=-0.155) USER MOD Single : A 34 THR OG1 : rot 180:sc=-0.00627 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 177:sc= -0.0226 (180deg=-0.041) USER MOD Single : A 46 ASN : amide:sc= -0.0289 K(o=-0.029,f=-2.7!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.111 K(o=-0.11,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 519 N PRO A 3 29.680 27.230 13.210 1.00 0.00 N ATOM 520 CA PRO A 3 28.260 26.870 13.400 1.00 0.00 C ATOM 521 C PRO A 3 27.770 27.260 14.800 1.00 0.00 C ATOM 522 O PRO A 3 28.400 26.930 15.810 1.00 0.00 O ATOM 523 CB PRO A 3 28.220 25.370 13.150 1.00 0.00 C ATOM 524 CG PRO A 3 29.320 25.130 12.130 1.00 0.00 C ATOM 525 CD PRO A 3 30.380 26.180 12.450 1.00 0.00 C ATOM 0 HA PRO A 3 27.590 27.402 12.725 1.00 0.00 H new ATOM 0 HB2 PRO A 3 28.399 24.809 14.067 1.00 0.00 H new ATOM 0 HB3 PRO A 3 27.248 25.056 12.769 1.00 0.00 H new ATOM 0 HG2 PRO A 3 29.724 24.121 12.213 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.947 25.241 11.112 1.00 0.00 H new ATOM 0 HD2 PRO A 3 31.194 25.750 13.034 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.820 26.583 11.538 1.00 0.00 H new ATOM 526 N VAL A 4 26.860 28.230 14.770 1.00 0.00 N ATOM 527 CA VAL A 4 26.260 28.810 15.990 1.00 0.00 C ATOM 528 C VAL A 4 25.230 27.860 16.620 1.00 0.00 C ATOM 529 O VAL A 4 24.160 27.610 16.070 1.00 0.00 O ATOM 530 CB VAL A 4 25.690 30.230 15.750 1.00 0.00 C ATOM 531 CG1 VAL A 4 25.380 30.890 17.100 1.00 0.00 C ATOM 532 CG2 VAL A 4 26.670 31.160 15.030 1.00 0.00 C ATOM 0 H VAL A 4 26.511 28.643 13.905 1.00 0.00 H new ATOM 0 HA VAL A 4 27.065 28.930 16.715 1.00 0.00 H new ATOM 0 HB VAL A 4 24.804 30.097 15.129 1.00 0.00 H new ATOM 0 HG11 VAL A 4 24.979 31.890 16.933 1.00 0.00 H new ATOM 0 HG12 VAL A 4 24.646 30.290 17.638 1.00 0.00 H new ATOM 0 HG13 VAL A 4 26.294 30.960 17.689 1.00 0.00 H new ATOM 0 HG21 VAL A 4 26.209 32.138 14.893 1.00 0.00 H new ATOM 0 HG22 VAL A 4 27.576 31.266 15.627 1.00 0.00 H new ATOM 0 HG23 VAL A 4 26.923 30.739 14.057 1.00 0.00 H new ATOM 534 N THR A 5 25.730 27.220 17.680 1.00 0.00 N ATOM 535 CA THR A 5 24.990 26.290 18.580 1.00 0.00 C ATOM 536 C THR A 5 24.260 27.050 19.700 1.00 0.00 C ATOM 537 O THR A 5 24.670 28.170 20.030 1.00 0.00 O ATOM 538 CB THR A 5 25.930 25.300 19.300 1.00 0.00 C ATOM 539 OG1 THR A 5 26.930 25.980 20.060 1.00 0.00 O ATOM 540 CG2 THR A 5 26.530 24.250 18.360 1.00 0.00 C ATOM 0 H THR A 5 26.705 27.331 17.959 1.00 0.00 H new ATOM 0 HA THR A 5 24.294 25.764 17.927 1.00 0.00 H new ATOM 0 HB THR A 5 25.310 24.745 20.004 1.00 0.00 H new ATOM 0 HG1 THR A 5 27.644 26.285 19.462 1.00 0.00 H new ATOM 0 HG21 THR A 5 27.181 23.584 18.926 1.00 0.00 H new ATOM 0 HG22 THR A 5 25.728 23.670 17.903 1.00 0.00 H new ATOM 0 HG23 THR A 5 27.108 24.747 17.581 1.00 0.00 H new ATOM 543 N LEU A 6 23.390 26.360 20.450 1.00 0.00 N ATOM 544 CA LEU A 6 22.740 26.930 21.650 1.00 0.00 C ATOM 545 C LEU A 6 23.770 27.430 22.680 1.00 0.00 C ATOM 546 O LEU A 6 23.640 28.530 23.220 1.00 0.00 O ATOM 547 CB LEU A 6 21.780 25.930 22.310 1.00 0.00 C ATOM 548 CG LEU A 6 20.400 25.890 21.640 1.00 0.00 C ATOM 549 CD1 LEU A 6 19.520 24.900 22.380 1.00 0.00 C ATOM 550 CD2 LEU A 6 19.700 27.250 21.660 1.00 0.00 C ATOM 0 H LEU A 6 23.115 25.399 20.249 1.00 0.00 H new ATOM 0 HA LEU A 6 22.160 27.786 21.305 1.00 0.00 H new ATOM 0 HB2 LEU A 6 22.223 24.934 22.277 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.660 26.191 23.362 1.00 0.00 H new ATOM 0 HG LEU A 6 20.553 25.599 20.601 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.537 24.865 21.910 1.00 0.00 H new ATOM 0 HD12 LEU A 6 19.975 23.910 22.343 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.415 25.212 23.419 1.00 0.00 H new ATOM 0 HD21 LEU A 6 18.728 27.166 21.174 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.563 27.573 22.692 1.00 0.00 H new ATOM 0 HD23 LEU A 6 20.310 27.981 21.129 1.00 0.00 H new ATOM 552 N TYR A 7 24.830 26.650 22.840 1.00 0.00 N ATOM 553 CA TYR A 7 26.040 27.020 23.600 1.00 0.00 C ATOM 554 C TYR A 7 26.670 28.370 23.220 1.00 0.00 C ATOM 555 O TYR A 7 26.960 29.160 24.110 1.00 0.00 O ATOM 556 CB TYR A 7 27.150 25.990 23.420 1.00 0.00 C ATOM 557 CG TYR A 7 26.810 24.620 23.980 1.00 0.00 C ATOM 558 CD1 TYR A 7 26.860 24.460 25.380 1.00 0.00 C ATOM 559 CD2 TYR A 7 26.780 23.530 23.090 1.00 0.00 C ATOM 560 CE1 TYR A 7 26.930 23.160 25.910 1.00 0.00 C ATOM 561 CE2 TYR A 7 26.840 22.230 23.620 1.00 0.00 C ATOM 562 CZ TYR A 7 26.930 22.070 25.010 1.00 0.00 C ATOM 563 OH TYR A 7 27.110 20.820 25.510 1.00 0.00 O ATOM 0 H TYR A 7 24.884 25.714 22.438 1.00 0.00 H new ATOM 0 HA TYR A 7 25.670 27.076 24.624 1.00 0.00 H new ATOM 0 HB2 TYR A 7 27.374 25.893 22.358 1.00 0.00 H new ATOM 0 HB3 TYR A 7 28.055 26.356 23.905 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.845 25.320 26.033 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.712 23.689 22.024 1.00 0.00 H new ATOM 0 HE1 TYR A 7 26.982 22.998 26.977 1.00 0.00 H new ATOM 0 HE2 TYR A 7 26.817 21.369 22.968 1.00 0.00 H new ATOM 0 HH TYR A 7 27.086 20.168 24.778 1.00 0.00 H new ATOM 566 N ASP A 8 26.910 28.580 21.930 1.00 0.00 N ATOM 567 CA ASP A 8 27.590 29.780 21.400 1.00 0.00 C ATOM 568 C ASP A 8 26.820 31.050 21.790 1.00 0.00 C ATOM 569 O ASP A 8 27.310 31.820 22.620 1.00 0.00 O ATOM 570 CB ASP A 8 27.800 29.640 19.880 1.00 0.00 C ATOM 571 CG ASP A 8 28.730 28.480 19.480 1.00 0.00 C ATOM 572 OD1 ASP A 8 29.860 28.390 19.990 1.00 0.00 O ATOM 573 OD2 ASP A 8 28.330 27.680 18.620 1.00 0.00 O ATOM 0 H ASP A 8 26.638 27.918 21.204 1.00 0.00 H new ATOM 0 HA ASP A 8 28.579 29.871 21.848 1.00 0.00 H new ATOM 0 HB2 ASP A 8 26.831 29.497 19.402 1.00 0.00 H new ATOM 0 HB3 ASP A 8 28.212 30.572 19.493 1.00 0.00 H new ATOM 575 N VAL A 9 25.530 31.060 21.480 1.00 0.00 N ATOM 576 CA VAL A 9 24.590 32.150 21.880 1.00 0.00 C ATOM 577 C VAL A 9 24.400 32.310 23.400 1.00 0.00 C ATOM 578 O VAL A 9 24.280 33.420 23.910 1.00 0.00 O ATOM 579 CB VAL A 9 23.230 32.110 21.150 1.00 0.00 C ATOM 580 CG1 VAL A 9 23.330 32.920 19.870 1.00 0.00 C ATOM 581 CG2 VAL A 9 22.640 30.710 20.900 1.00 0.00 C ATOM 0 H VAL A 9 25.084 30.317 20.942 1.00 0.00 H new ATOM 0 HA VAL A 9 25.107 33.048 21.541 1.00 0.00 H new ATOM 0 HB VAL A 9 22.508 32.558 21.833 1.00 0.00 H new ATOM 0 HG11 VAL A 9 22.373 32.896 19.349 1.00 0.00 H new ATOM 0 HG12 VAL A 9 23.586 33.952 20.111 1.00 0.00 H new ATOM 0 HG13 VAL A 9 24.103 32.494 19.230 1.00 0.00 H new ATOM 0 HG21 VAL A 9 21.686 30.805 20.382 1.00 0.00 H new ATOM 0 HG22 VAL A 9 23.329 30.129 20.288 1.00 0.00 H new ATOM 0 HG23 VAL A 9 22.487 30.204 21.853 1.00 0.00 H new ATOM 583 N ALA A 10 24.390 31.170 24.090 1.00 0.00 N ATOM 584 CA ALA A 10 24.450 31.120 25.560 1.00 0.00 C ATOM 585 C ALA A 10 25.710 31.810 26.130 1.00 0.00 C ATOM 586 O ALA A 10 25.610 32.890 26.720 1.00 0.00 O ATOM 587 CB ALA A 10 24.360 29.650 25.970 1.00 0.00 C ATOM 0 H ALA A 10 24.340 30.251 23.650 1.00 0.00 H new ATOM 0 HA ALA A 10 23.616 31.681 25.981 1.00 0.00 H new ATOM 0 HB1 ALA A 10 24.401 29.572 27.056 1.00 0.00 H new ATOM 0 HB2 ALA A 10 23.421 29.229 25.612 1.00 0.00 H new ATOM 0 HB3 ALA A 10 25.194 29.099 25.535 1.00 0.00 H new ATOM 589 N GLU A 11 26.890 31.250 25.850 1.00 0.00 N ATOM 590 CA GLU A 11 28.230 31.820 26.120 1.00 0.00 C ATOM 591 C GLU A 11 28.300 33.360 25.970 1.00 0.00 C ATOM 592 O GLU A 11 28.470 34.040 26.980 1.00 0.00 O ATOM 593 CB GLU A 11 29.260 31.180 25.180 1.00 0.00 C ATOM 594 CG GLU A 11 30.120 30.090 25.820 1.00 0.00 C ATOM 595 CD GLU A 11 31.300 29.720 24.910 1.00 0.00 C ATOM 596 OE1 GLU A 11 31.070 29.060 23.880 1.00 0.00 O ATOM 597 OE2 GLU A 11 32.440 30.130 25.220 1.00 0.00 O ATOM 0 H GLU A 11 26.949 30.335 25.403 1.00 0.00 H new ATOM 0 HA GLU A 11 28.450 31.595 27.164 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.735 30.754 24.325 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.915 31.961 24.795 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.493 30.435 26.784 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.511 29.206 26.011 1.00 0.00 H new ATOM 599 N TYR A 12 27.950 33.850 24.780 1.00 0.00 N ATOM 600 CA TYR A 12 28.020 35.270 24.390 1.00 0.00 C ATOM 601 C TYR A 12 27.170 36.210 25.230 1.00 0.00 C ATOM 602 O TYR A 12 27.600 37.300 25.610 1.00 0.00 O ATOM 603 CB TYR A 12 27.560 35.390 22.940 1.00 0.00 C ATOM 604 CG TYR A 12 27.920 36.750 22.360 1.00 0.00 C ATOM 605 CD1 TYR A 12 29.250 36.890 21.940 1.00 0.00 C ATOM 606 CD2 TYR A 12 26.920 37.660 21.950 1.00 0.00 C ATOM 607 CE1 TYR A 12 29.600 37.880 21.020 1.00 0.00 C ATOM 608 CE2 TYR A 12 27.260 38.670 21.030 1.00 0.00 C ATOM 609 CZ TYR A 12 28.590 38.750 20.570 1.00 0.00 C ATOM 610 OH TYR A 12 28.950 39.760 19.750 1.00 0.00 O ATOM 0 H TYR A 12 27.597 33.254 24.031 1.00 0.00 H new ATOM 0 HA TYR A 12 29.056 35.574 24.542 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.021 34.603 22.343 1.00 0.00 H new ATOM 0 HB3 TYR A 12 26.482 35.242 22.884 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.009 36.228 22.331 1.00 0.00 H new ATOM 0 HD2 TYR A 12 25.914 37.582 22.335 1.00 0.00 H new ATOM 0 HE1 TYR A 12 30.615 37.975 20.664 1.00 0.00 H new ATOM 0 HE2 TYR A 12 26.515 39.371 20.683 1.00 0.00 H new ATOM 0 HH TYR A 12 28.158 40.286 19.512 1.00 0.00 H new ATOM 613 N ALA A 13 25.920 35.810 25.400 1.00 0.00 N ATOM 614 CA ALA A 13 24.980 36.610 26.210 1.00 0.00 C ATOM 615 C ALA A 13 25.210 36.430 27.720 1.00 0.00 C ATOM 616 O ALA A 13 24.610 37.140 28.540 1.00 0.00 O ATOM 617 CB ALA A 13 23.550 36.280 25.820 1.00 0.00 C ATOM 0 H ALA A 13 25.527 34.957 25.003 1.00 0.00 H new ATOM 0 HA ALA A 13 25.167 37.663 25.998 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.862 36.874 26.422 1.00 0.00 H new ATOM 0 HB2 ALA A 13 23.399 36.508 24.765 1.00 0.00 H new ATOM 0 HB3 ALA A 13 23.361 35.221 25.993 1.00 0.00 H new ATOM 619 N GLY A 14 26.110 35.510 28.060 1.00 0.00 N ATOM 620 CA GLY A 14 26.550 35.210 29.430 1.00 0.00 C ATOM 621 C GLY A 14 25.400 34.630 30.260 1.00 0.00 C ATOM 622 O GLY A 14 25.090 35.130 31.340 1.00 0.00 O ATOM 0 H GLY A 14 26.574 34.927 27.364 1.00 0.00 H new ATOM 0 HA2 GLY A 14 27.378 34.501 29.403 1.00 0.00 H new ATOM 0 HA3 GLY A 14 26.923 36.118 29.903 1.00 0.00 H new ATOM 624 N VAL A 15 24.770 33.630 29.640 1.00 0.00 N ATOM 625 CA VAL A 15 23.490 33.010 30.070 1.00 0.00 C ATOM 626 C VAL A 15 23.530 31.510 29.720 1.00 0.00 C ATOM 627 O VAL A 15 24.340 31.050 28.910 1.00 0.00 O ATOM 628 CB VAL A 15 22.260 33.760 29.560 1.00 0.00 C ATOM 629 CG1 VAL A 15 22.030 35.050 30.350 1.00 0.00 C ATOM 630 CG2 VAL A 15 22.280 34.000 28.060 1.00 0.00 C ATOM 0 H VAL A 15 25.142 33.205 28.791 1.00 0.00 H new ATOM 0 HA VAL A 15 23.385 33.093 31.152 1.00 0.00 H new ATOM 0 HB VAL A 15 21.405 33.107 29.736 1.00 0.00 H new ATOM 0 HG11 VAL A 15 21.148 35.561 29.964 1.00 0.00 H new ATOM 0 HG12 VAL A 15 21.878 34.810 31.402 1.00 0.00 H new ATOM 0 HG13 VAL A 15 22.899 35.699 30.248 1.00 0.00 H new ATOM 0 HG21 VAL A 15 21.378 34.537 27.765 1.00 0.00 H new ATOM 0 HG22 VAL A 15 23.157 34.592 27.798 1.00 0.00 H new ATOM 0 HG23 VAL A 15 22.320 33.043 27.539 1.00 0.00 H new ATOM 632 N SER A 16 22.760 30.760 30.490 1.00 0.00 N ATOM 633 CA SER A 16 22.730 29.300 30.460 1.00 0.00 C ATOM 634 C SER A 16 22.080 28.750 29.200 1.00 0.00 C ATOM 635 O SER A 16 21.190 29.340 28.600 1.00 0.00 O ATOM 636 CB SER A 16 21.960 28.770 31.650 1.00 0.00 C ATOM 637 OG SER A 16 21.790 27.350 31.580 1.00 0.00 O ATOM 0 H SER A 16 22.118 31.158 31.175 1.00 0.00 H new ATOM 0 HA SER A 16 23.770 28.973 30.485 1.00 0.00 H new ATOM 0 HB2 SER A 16 22.486 29.029 32.569 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.983 29.252 31.696 1.00 0.00 H new ATOM 0 HG SER A 16 21.290 27.041 32.365 1.00 0.00 H new ATOM 640 N TYR A 17 22.750 27.700 28.750 1.00 0.00 N ATOM 641 CA TYR A 17 22.240 26.640 27.870 1.00 0.00 C ATOM 642 C TYR A 17 20.720 26.480 27.900 1.00 0.00 C ATOM 643 O TYR A 17 20.080 26.610 26.850 1.00 0.00 O ATOM 644 CB TYR A 17 22.960 25.390 28.370 1.00 0.00 C ATOM 645 CG TYR A 17 22.900 24.220 27.400 1.00 0.00 C ATOM 646 CD1 TYR A 17 23.100 24.430 26.020 1.00 0.00 C ATOM 647 CD2 TYR A 17 22.890 22.940 27.980 1.00 0.00 C ATOM 648 CE1 TYR A 17 23.340 23.320 25.190 1.00 0.00 C ATOM 649 CE2 TYR A 17 23.140 21.830 27.170 1.00 0.00 C ATOM 650 CZ TYR A 17 23.380 22.040 25.790 1.00 0.00 C ATOM 651 OH TYR A 17 23.940 21.010 25.110 1.00 0.00 O ATOM 0 H TYR A 17 23.727 27.549 29.001 1.00 0.00 H new ATOM 0 HA TYR A 17 22.435 26.864 26.821 1.00 0.00 H new ATOM 0 HB2 TYR A 17 24.004 25.636 28.564 1.00 0.00 H new ATOM 0 HB3 TYR A 17 22.522 25.085 29.321 1.00 0.00 H new ATOM 0 HD1 TYR A 17 23.069 25.427 25.607 1.00 0.00 H new ATOM 0 HD2 TYR A 17 22.692 22.817 29.035 1.00 0.00 H new ATOM 0 HE1 TYR A 17 23.489 23.442 24.127 1.00 0.00 H new ATOM 0 HE2 TYR A 17 23.150 20.834 27.587 1.00 0.00 H new ATOM 0 HH TYR A 17 24.886 21.203 24.945 1.00 0.00 H new ATOM 654 N GLN A 18 20.190 26.370 29.120 1.00 0.00 N ATOM 655 CA GLN A 18 18.760 26.290 29.480 1.00 0.00 C ATOM 656 C GLN A 18 17.950 27.600 29.390 1.00 0.00 C ATOM 657 O GLN A 18 16.940 27.590 28.700 1.00 0.00 O ATOM 658 CB GLN A 18 18.740 25.660 30.870 1.00 0.00 C ATOM 659 CG GLN A 18 18.020 24.300 30.910 1.00 0.00 C ATOM 660 CD GLN A 18 18.360 23.320 29.780 1.00 0.00 C ATOM 661 OE1 GLN A 18 17.640 23.250 28.790 1.00 0.00 O ATOM 662 NE2 GLN A 18 19.180 22.320 30.020 1.00 0.00 N ATOM 0 H GLN A 18 20.786 26.331 29.947 1.00 0.00 H new ATOM 0 HA GLN A 18 18.234 25.691 28.736 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.765 25.531 31.218 1.00 0.00 H new ATOM 0 HB3 GLN A 18 18.251 26.343 31.564 1.00 0.00 H new ATOM 0 HG2 GLN A 18 18.249 23.819 31.861 1.00 0.00 H new ATOM 0 HG3 GLN A 18 16.945 24.481 30.895 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.792 22.347 30.835 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.204 21.518 29.391 1.00 0.00 H new ATOM 666 N THR A 19 18.500 28.720 29.860 1.00 0.00 N ATOM 667 CA THR A 19 17.900 30.070 29.700 1.00 0.00 C ATOM 668 C THR A 19 17.700 30.380 28.200 1.00 0.00 C ATOM 669 O THR A 19 16.590 30.710 27.800 1.00 0.00 O ATOM 670 CB THR A 19 18.800 31.150 30.340 1.00 0.00 C ATOM 671 OG1 THR A 19 19.260 30.630 31.590 1.00 0.00 O ATOM 672 CG2 THR A 19 18.070 32.470 30.580 1.00 0.00 C ATOM 0 H THR A 19 19.384 28.729 30.370 1.00 0.00 H new ATOM 0 HA THR A 19 16.935 30.080 30.206 1.00 0.00 H new ATOM 0 HB THR A 19 19.619 31.370 29.656 1.00 0.00 H new ATOM 0 HG1 THR A 19 19.838 31.290 32.026 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.755 33.188 31.031 1.00 0.00 H new ATOM 0 HG22 THR A 19 17.707 32.863 29.630 1.00 0.00 H new ATOM 0 HG23 THR A 19 17.227 32.303 31.250 1.00 0.00 H new ATOM 675 N VAL A 20 18.660 29.880 27.410 1.00 0.00 N ATOM 676 CA VAL A 20 18.710 30.020 25.940 1.00 0.00 C ATOM 677 C VAL A 20 17.840 28.950 25.230 1.00 0.00 C ATOM 678 O VAL A 20 16.990 29.300 24.430 1.00 0.00 O ATOM 679 CB VAL A 20 20.180 30.140 25.510 1.00 0.00 C ATOM 680 CG1 VAL A 20 20.450 30.090 24.000 1.00 0.00 C ATOM 681 CG2 VAL A 20 20.700 31.490 26.000 1.00 0.00 C ATOM 0 H VAL A 20 19.448 29.351 27.783 1.00 0.00 H new ATOM 0 HA VAL A 20 18.237 30.943 25.604 1.00 0.00 H new ATOM 0 HB VAL A 20 20.676 29.270 25.941 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.521 30.184 23.819 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.096 29.141 23.598 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.925 30.910 23.509 1.00 0.00 H new ATOM 0 HG21 VAL A 20 21.744 31.605 25.709 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.109 32.291 25.555 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.618 31.539 27.086 1.00 0.00 H new ATOM 683 N SER A 21 17.910 27.690 25.670 1.00 0.00 N ATOM 684 CA SER A 21 16.900 26.650 25.330 1.00 0.00 C ATOM 685 C SER A 21 15.430 27.040 25.610 1.00 0.00 C ATOM 686 O SER A 21 14.580 26.780 24.770 1.00 0.00 O ATOM 687 CB SER A 21 17.260 25.350 26.060 1.00 0.00 C ATOM 688 OG SER A 21 16.270 24.350 25.790 1.00 0.00 O ATOM 0 H SER A 21 18.661 27.350 26.271 1.00 0.00 H new ATOM 0 HA SER A 21 16.946 26.524 24.248 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.240 25.000 25.737 1.00 0.00 H new ATOM 0 HB3 SER A 21 17.324 25.531 27.133 1.00 0.00 H new ATOM 0 HG SER A 21 16.506 23.522 26.257 1.00 0.00 H new ATOM 691 N ARG A 22 15.140 27.790 26.670 1.00 0.00 N ATOM 692 CA ARG A 22 13.760 28.280 26.950 1.00 0.00 C ATOM 693 C ARG A 22 13.280 29.270 25.890 1.00 0.00 C ATOM 694 O ARG A 22 12.190 29.150 25.320 1.00 0.00 O ATOM 695 CB ARG A 22 13.710 28.980 28.320 1.00 0.00 C ATOM 696 CG ARG A 22 14.140 28.210 29.570 1.00 0.00 C ATOM 697 CD ARG A 22 13.130 27.220 30.150 1.00 0.00 C ATOM 698 NE ARG A 22 12.970 26.100 29.230 1.00 0.00 N ATOM 699 CZ ARG A 22 13.820 25.100 29.000 1.00 0.00 C ATOM 700 NH1 ARG A 22 15.030 25.000 29.570 1.00 0.00 N ATOM 701 NH2 ARG A 22 13.470 24.230 28.070 1.00 0.00 N ATOM 0 H ARG A 22 15.832 28.081 27.360 1.00 0.00 H new ATOM 0 HA ARG A 22 13.107 27.407 26.941 1.00 0.00 H new ATOM 0 HB2 ARG A 22 14.332 29.873 28.255 1.00 0.00 H new ATOM 0 HB3 ARG A 22 12.685 29.317 28.479 1.00 0.00 H new ATOM 0 HG2 ARG A 22 15.054 27.665 29.336 1.00 0.00 H new ATOM 0 HG3 ARG A 22 14.390 28.934 30.346 1.00 0.00 H new ATOM 0 HD2 ARG A 22 13.471 26.862 31.121 1.00 0.00 H new ATOM 0 HD3 ARG A 22 12.171 27.713 30.311 1.00 0.00 H new ATOM 0 HE ARG A 22 12.101 26.080 28.697 1.00 0.00 H new ATOM 0 HH11 ARG A 22 15.347 25.717 30.223 1.00 0.00 H new ATOM 0 HH12 ARG A 22 15.633 24.207 29.351 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.588 24.344 27.571 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.082 23.444 27.851 1.00 0.00 H new ATOM 708 N VAL A 23 14.190 30.180 25.560 1.00 0.00 N ATOM 709 CA VAL A 23 14.050 31.110 24.410 1.00 0.00 C ATOM 710 C VAL A 23 13.650 30.360 23.110 1.00 0.00 C ATOM 711 O VAL A 23 12.830 30.840 22.320 1.00 0.00 O ATOM 712 CB VAL A 23 15.360 31.920 24.320 1.00 0.00 C ATOM 713 CG1 VAL A 23 15.530 32.640 22.980 1.00 0.00 C ATOM 714 CG2 VAL A 23 15.490 32.890 25.490 1.00 0.00 C ATOM 0 H VAL A 23 15.059 30.306 26.079 1.00 0.00 H new ATOM 0 HA VAL A 23 13.227 31.810 24.555 1.00 0.00 H new ATOM 0 HB VAL A 23 16.173 31.196 24.382 1.00 0.00 H new ATOM 0 HG11 VAL A 23 16.470 33.191 22.980 1.00 0.00 H new ATOM 0 HG12 VAL A 23 15.539 31.908 22.172 1.00 0.00 H new ATOM 0 HG13 VAL A 23 14.702 33.334 22.832 1.00 0.00 H new ATOM 0 HG21 VAL A 23 16.423 33.447 25.399 1.00 0.00 H new ATOM 0 HG22 VAL A 23 14.650 33.585 25.481 1.00 0.00 H new ATOM 0 HG23 VAL A 23 15.490 32.332 26.427 1.00 0.00 H new ATOM 716 N VAL A 24 14.140 29.130 22.970 1.00 0.00 N ATOM 717 CA VAL A 24 13.780 28.270 21.830 1.00 0.00 C ATOM 718 C VAL A 24 12.460 27.510 22.080 1.00 0.00 C ATOM 719 O VAL A 24 11.530 27.630 21.270 1.00 0.00 O ATOM 720 CB VAL A 24 15.000 27.400 21.460 1.00 0.00 C ATOM 721 CG1 VAL A 24 14.700 26.430 20.320 1.00 0.00 C ATOM 722 CG2 VAL A 24 16.180 28.290 21.030 1.00 0.00 C ATOM 0 H VAL A 24 14.789 28.700 23.629 1.00 0.00 H new ATOM 0 HA VAL A 24 13.552 28.868 20.948 1.00 0.00 H new ATOM 0 HB VAL A 24 15.250 26.826 22.352 1.00 0.00 H new ATOM 0 HG11 VAL A 24 15.591 25.842 20.099 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.889 25.764 20.613 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.406 26.991 19.433 1.00 0.00 H new ATOM 0 HG21 VAL A 24 17.033 27.663 20.772 1.00 0.00 H new ATOM 0 HG22 VAL A 24 15.891 28.884 20.163 1.00 0.00 H new ATOM 0 HG23 VAL A 24 16.453 28.954 21.850 1.00 0.00 H new ATOM 724 N ASN A 25 12.320 26.870 23.240 1.00 0.00 N ATOM 725 CA ASN A 25 11.140 26.090 23.630 1.00 0.00 C ATOM 726 C ASN A 25 10.990 25.860 25.140 1.00 0.00 C ATOM 727 O ASN A 25 11.960 25.840 25.900 1.00 0.00 O ATOM 728 CB ASN A 25 11.220 24.700 22.980 1.00 0.00 C ATOM 729 CG ASN A 25 10.670 24.730 21.550 1.00 0.00 C ATOM 730 OD1 ASN A 25 9.520 25.050 21.270 1.00 0.00 O ATOM 731 ND2 ASN A 25 11.520 24.370 20.630 1.00 0.00 N ATOM 0 H ASN A 25 13.045 26.878 23.958 1.00 0.00 H new ATOM 0 HA ASN A 25 10.285 26.679 23.298 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.255 24.359 22.968 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.655 23.983 23.576 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.234 24.350 19.651 1.00 0.00 H new ATOM 0 HD22 ASN A 25 12.471 24.108 20.889 1.00 0.00 H new ATOM 735 N GLN A 26 9.720 25.700 25.530 1.00 0.00 N ATOM 736 CA GLN A 26 9.280 25.380 26.910 1.00 0.00 C ATOM 737 C GLN A 26 9.680 26.530 27.860 1.00 0.00 C ATOM 738 O GLN A 26 10.110 26.330 28.990 1.00 0.00 O ATOM 739 CB GLN A 26 9.880 24.020 27.280 1.00 0.00 C ATOM 740 CG GLN A 26 9.290 23.300 28.490 1.00 0.00 C ATOM 741 CD GLN A 26 10.290 22.230 28.930 1.00 0.00 C ATOM 742 OE1 GLN A 26 11.200 22.450 29.720 1.00 0.00 O ATOM 743 NE2 GLN A 26 10.440 21.200 28.140 1.00 0.00 N ATOM 0 H GLN A 26 8.939 25.791 24.880 1.00 0.00 H new ATOM 0 HA GLN A 26 8.196 25.297 26.994 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.783 23.362 26.416 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.947 24.159 27.457 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.103 24.005 29.300 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.332 22.846 28.235 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.715 20.968 27.461 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.282 20.628 28.202 1.00 0.00 H new ATOM 747 N ALA A 27 9.530 27.760 27.360 1.00 0.00 N ATOM 748 CA ALA A 27 9.930 28.980 28.090 1.00 0.00 C ATOM 749 C ALA A 27 9.310 29.130 29.490 1.00 0.00 C ATOM 750 O ALA A 27 8.110 28.910 29.670 1.00 0.00 O ATOM 751 CB ALA A 27 9.720 30.200 27.180 1.00 0.00 C ATOM 0 H ALA A 27 9.129 27.944 26.440 1.00 0.00 H new ATOM 0 HA ALA A 27 10.992 28.894 28.321 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.013 31.105 27.712 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.329 30.093 26.282 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.669 30.268 26.900 1.00 0.00 H new ATOM 753 N SER A 28 10.170 29.410 30.460 1.00 0.00 N ATOM 754 CA SER A 28 9.900 29.590 31.910 1.00 0.00 C ATOM 755 C SER A 28 11.170 30.070 32.620 1.00 0.00 C ATOM 756 O SER A 28 12.290 29.670 32.280 1.00 0.00 O ATOM 757 CB SER A 28 9.470 28.290 32.590 1.00 0.00 C ATOM 758 OG SER A 28 10.510 27.320 32.430 1.00 0.00 O ATOM 0 H SER A 28 11.161 29.530 30.252 1.00 0.00 H new ATOM 0 HA SER A 28 9.093 30.319 31.985 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.276 28.464 33.648 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.542 27.924 32.152 1.00 0.00 H new ATOM 0 HG SER A 28 10.245 26.482 32.864 1.00 0.00 H new ATOM 761 N HIS A 29 10.980 30.870 33.660 1.00 0.00 N ATOM 762 CA HIS A 29 12.070 31.430 34.500 1.00 0.00 C ATOM 763 C HIS A 29 13.080 32.300 33.730 1.00 0.00 C ATOM 764 O HIS A 29 14.280 32.050 33.700 1.00 0.00 O ATOM 765 CB HIS A 29 12.770 30.340 35.330 1.00 0.00 C ATOM 766 CG HIS A 29 11.980 30.000 36.590 1.00 0.00 C ATOM 767 ND1 HIS A 29 11.850 30.810 37.640 1.00 0.00 N ATOM 768 CD2 HIS A 29 11.310 28.870 36.820 1.00 0.00 C ATOM 769 CE1 HIS A 29 11.130 30.130 38.540 1.00 0.00 C ATOM 770 NE2 HIS A 29 10.770 28.950 38.030 1.00 0.00 N ATOM 0 H HIS A 29 10.051 31.163 33.963 1.00 0.00 H new ATOM 0 HA HIS A 29 11.575 32.113 35.190 1.00 0.00 H new ATOM 0 HB2 HIS A 29 12.893 29.443 34.724 1.00 0.00 H new ATOM 0 HB3 HIS A 29 13.769 30.677 35.606 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.222 28.035 36.140 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.878 30.483 39.529 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.190 28.244 38.484 1.00 0.00 H new ATOM 774 N VAL A 30 12.570 33.470 33.380 1.00 0.00 N ATOM 775 CA VAL A 30 13.260 34.430 32.500 1.00 0.00 C ATOM 776 C VAL A 30 12.940 35.880 32.880 1.00 0.00 C ATOM 777 O VAL A 30 11.800 36.340 32.910 1.00 0.00 O ATOM 778 CB VAL A 30 12.980 34.060 31.020 1.00 0.00 C ATOM 779 CG1 VAL A 30 11.540 34.300 30.560 1.00 0.00 C ATOM 780 CG2 VAL A 30 13.990 34.790 30.130 1.00 0.00 C ATOM 0 H VAL A 30 11.656 33.794 33.697 1.00 0.00 H new ATOM 0 HA VAL A 30 14.339 34.359 32.637 1.00 0.00 H new ATOM 0 HB VAL A 30 13.105 32.981 30.930 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.440 34.013 29.513 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.860 33.703 31.167 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.294 35.356 30.672 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.804 34.538 29.086 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.885 35.866 30.268 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.001 34.486 30.402 1.00 0.00 H new ATOM 782 N SER A 31 14.040 36.510 33.260 1.00 0.00 N ATOM 783 CA SER A 31 14.110 37.930 33.670 1.00 0.00 C ATOM 784 C SER A 31 14.310 38.840 32.450 1.00 0.00 C ATOM 785 O SER A 31 14.840 38.440 31.420 1.00 0.00 O ATOM 786 CB SER A 31 15.280 38.160 34.630 1.00 0.00 C ATOM 787 OG SER A 31 14.980 37.670 35.940 1.00 0.00 O ATOM 0 H SER A 31 14.946 36.044 33.298 1.00 0.00 H new ATOM 0 HA SER A 31 13.169 38.171 34.164 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.171 37.661 34.248 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.508 39.225 34.681 1.00 0.00 H new ATOM 0 HG SER A 31 15.745 37.828 36.532 1.00 0.00 H new ATOM 790 N ALA A 32 13.900 40.080 32.640 1.00 0.00 N ATOM 791 CA ALA A 32 13.980 41.150 31.620 1.00 0.00 C ATOM 792 C ALA A 32 15.360 41.330 30.990 1.00 0.00 C ATOM 793 O ALA A 32 15.500 41.110 29.790 1.00 0.00 O ATOM 794 CB ALA A 32 13.430 42.460 32.180 1.00 0.00 C ATOM 0 H ALA A 32 13.491 40.395 33.520 1.00 0.00 H new ATOM 0 HA ALA A 32 13.350 40.824 30.792 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.496 43.237 31.419 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.388 42.323 32.470 1.00 0.00 H new ATOM 0 HB3 ALA A 32 14.013 42.756 33.052 1.00 0.00 H new ATOM 796 N LYS A 33 16.360 41.570 31.840 1.00 0.00 N ATOM 797 CA LYS A 33 17.740 41.830 31.390 1.00 0.00 C ATOM 798 C LYS A 33 18.240 40.650 30.540 1.00 0.00 C ATOM 799 O LYS A 33 18.690 40.850 29.420 1.00 0.00 O ATOM 800 CB LYS A 33 18.680 42.030 32.580 1.00 0.00 C ATOM 801 CG LYS A 33 19.930 42.900 32.340 1.00 0.00 C ATOM 802 CD LYS A 33 19.650 44.400 32.300 1.00 0.00 C ATOM 803 CE LYS A 33 20.970 45.180 32.160 1.00 0.00 C ATOM 804 NZ LYS A 33 21.600 44.930 30.850 1.00 0.00 N ATOM 0 H LYS A 33 16.244 41.591 32.853 1.00 0.00 H new ATOM 0 HA LYS A 33 17.736 42.743 30.794 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.108 42.475 33.394 1.00 0.00 H new ATOM 0 HB3 LYS A 33 19.010 41.049 32.921 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.656 42.698 33.128 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.391 42.602 31.398 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.990 44.633 31.464 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.132 44.706 33.209 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.779 46.247 32.277 1.00 0.00 H new ATOM 0 HE3 LYS A 33 21.654 44.889 32.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 22.370 45.613 30.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.985 43.964 30.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.890 45.036 30.097 1.00 0.00 H new ATOM 809 N THR A 34 18.160 39.440 31.080 1.00 0.00 N ATOM 810 CA THR A 34 18.670 38.250 30.370 1.00 0.00 C ATOM 811 C THR A 34 18.000 37.930 29.040 1.00 0.00 C ATOM 812 O THR A 34 18.690 37.680 28.060 1.00 0.00 O ATOM 813 CB THR A 34 18.570 36.990 31.220 1.00 0.00 C ATOM 814 OG1 THR A 34 17.220 36.870 31.640 1.00 0.00 O ATOM 815 CG2 THR A 34 19.580 37.020 32.370 1.00 0.00 C ATOM 0 H THR A 34 17.754 39.247 31.996 1.00 0.00 H new ATOM 0 HA THR A 34 19.704 38.531 30.169 1.00 0.00 H new ATOM 0 HB THR A 34 18.834 36.100 30.649 1.00 0.00 H new ATOM 0 HG1 THR A 34 17.119 36.065 32.190 1.00 0.00 H new ATOM 0 HG21 THR A 34 19.486 36.108 32.960 1.00 0.00 H new ATOM 0 HG22 THR A 34 20.590 37.088 31.966 1.00 0.00 H new ATOM 0 HG23 THR A 34 19.384 37.885 33.004 1.00 0.00 H new ATOM 818 N ARG A 35 16.670 38.010 29.000 1.00 0.00 N ATOM 819 CA ARG A 35 15.890 37.850 27.760 1.00 0.00 C ATOM 820 C ARG A 35 16.290 38.870 26.670 1.00 0.00 C ATOM 821 O ARG A 35 16.510 38.510 25.510 1.00 0.00 O ATOM 822 CB ARG A 35 14.420 37.910 28.190 1.00 0.00 C ATOM 823 CG ARG A 35 13.440 37.800 27.020 1.00 0.00 C ATOM 824 CD ARG A 35 11.980 38.020 27.440 1.00 0.00 C ATOM 825 NE ARG A 35 11.870 39.220 28.300 1.00 0.00 N ATOM 826 CZ ARG A 35 11.390 39.260 29.540 1.00 0.00 C ATOM 827 NH1 ARG A 35 10.770 38.220 30.130 1.00 0.00 N ATOM 828 NH2 ARG A 35 11.390 40.420 30.170 1.00 0.00 N ATOM 0 H ARG A 35 16.097 38.188 29.825 1.00 0.00 H new ATOM 0 HA ARG A 35 16.091 36.898 27.269 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.223 37.104 28.897 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.241 38.847 28.717 1.00 0.00 H new ATOM 0 HG2 ARG A 35 13.708 38.532 26.258 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.537 36.815 26.563 1.00 0.00 H new ATOM 0 HD2 ARG A 35 11.354 38.139 26.556 1.00 0.00 H new ATOM 0 HD3 ARG A 35 11.612 37.145 27.976 1.00 0.00 H new ATOM 0 HE ARG A 35 12.194 40.102 27.903 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.649 37.344 29.622 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.422 38.309 31.085 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.751 41.253 29.705 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.029 40.483 31.122 1.00 0.00 H new ATOM 835 N GLU A 36 16.580 40.110 27.080 1.00 0.00 N ATOM 836 CA GLU A 36 17.270 41.110 26.240 1.00 0.00 C ATOM 837 C GLU A 36 18.640 40.630 25.710 1.00 0.00 C ATOM 838 O GLU A 36 18.920 40.660 24.510 1.00 0.00 O ATOM 839 CB GLU A 36 17.360 42.340 27.150 1.00 0.00 C ATOM 840 CG GLU A 36 18.130 43.550 26.610 1.00 0.00 C ATOM 841 CD GLU A 36 17.190 44.750 26.460 1.00 0.00 C ATOM 842 OE1 GLU A 36 16.120 44.570 25.840 1.00 0.00 O ATOM 843 OE2 GLU A 36 17.450 45.810 27.080 1.00 0.00 O ATOM 0 H GLU A 36 16.343 40.456 28.010 1.00 0.00 H new ATOM 0 HA GLU A 36 16.731 41.319 25.316 1.00 0.00 H new ATOM 0 HB2 GLU A 36 16.346 42.662 27.386 1.00 0.00 H new ATOM 0 HB3 GLU A 36 17.824 42.034 28.088 1.00 0.00 H new ATOM 0 HG2 GLU A 36 18.948 43.801 27.286 1.00 0.00 H new ATOM 0 HG3 GLU A 36 18.577 43.306 25.646 1.00 0.00 H new ATOM 845 N LYS A 37 19.470 40.090 26.610 1.00 0.00 N ATOM 846 CA LYS A 37 20.810 39.580 26.280 1.00 0.00 C ATOM 847 C LYS A 37 20.790 38.520 25.170 1.00 0.00 C ATOM 848 O LYS A 37 21.460 38.660 24.150 1.00 0.00 O ATOM 849 CB LYS A 37 21.410 38.970 27.550 1.00 0.00 C ATOM 850 CG LYS A 37 22.010 40.020 28.470 1.00 0.00 C ATOM 851 CD LYS A 37 23.430 40.350 28.010 1.00 0.00 C ATOM 852 CE LYS A 37 23.910 41.630 28.700 1.00 0.00 C ATOM 853 NZ LYS A 37 25.190 42.140 28.170 1.00 0.00 N ATOM 0 H LYS A 37 19.230 39.993 27.597 1.00 0.00 H new ATOM 0 HA LYS A 37 21.407 40.413 25.909 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.636 38.421 28.086 1.00 0.00 H new ATOM 0 HB3 LYS A 37 22.180 38.249 27.275 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.395 40.920 28.462 1.00 0.00 H new ATOM 0 HG3 LYS A 37 22.025 39.654 29.496 1.00 0.00 H new ATOM 0 HD2 LYS A 37 24.101 39.524 28.247 1.00 0.00 H new ATOM 0 HD3 LYS A 37 23.452 40.478 26.928 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.147 42.401 28.590 1.00 0.00 H new ATOM 0 HE3 LYS A 37 24.018 41.439 29.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 25.456 43.006 28.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 25.930 41.421 28.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 25.086 42.353 27.157 1.00 0.00 H new ATOM 858 N VAL A 38 19.950 37.520 25.400 1.00 0.00 N ATOM 859 CA VAL A 38 19.790 36.350 24.490 1.00 0.00 C ATOM 860 C VAL A 38 19.200 36.750 23.140 1.00 0.00 C ATOM 861 O VAL A 38 19.700 36.290 22.120 1.00 0.00 O ATOM 862 CB VAL A 38 18.970 35.170 25.060 1.00 0.00 C ATOM 863 CG1 VAL A 38 19.170 33.930 24.180 1.00 0.00 C ATOM 864 CG2 VAL A 38 19.360 34.860 26.500 1.00 0.00 C ATOM 0 H VAL A 38 19.348 37.480 26.223 1.00 0.00 H new ATOM 0 HA VAL A 38 20.813 35.992 24.370 1.00 0.00 H new ATOM 0 HB VAL A 38 17.918 35.455 25.057 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.591 33.100 24.584 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.835 34.146 23.165 1.00 0.00 H new ATOM 0 HG13 VAL A 38 20.226 33.662 24.164 1.00 0.00 H new ATOM 0 HG21 VAL A 38 18.763 34.025 26.867 1.00 0.00 H new ATOM 0 HG22 VAL A 38 20.417 34.596 26.542 1.00 0.00 H new ATOM 0 HG23 VAL A 38 19.180 35.736 27.123 1.00 0.00 H new ATOM 866 N GLU A 39 18.280 37.710 23.140 1.00 0.00 N ATOM 867 CA GLU A 39 17.770 38.270 21.870 1.00 0.00 C ATOM 868 C GLU A 39 18.870 38.970 21.050 1.00 0.00 C ATOM 869 O GLU A 39 19.130 38.580 19.910 1.00 0.00 O ATOM 870 CB GLU A 39 16.560 39.170 22.140 1.00 0.00 C ATOM 871 CG GLU A 39 15.360 38.290 22.510 1.00 0.00 C ATOM 872 CD GLU A 39 14.070 39.070 22.780 1.00 0.00 C ATOM 873 OE1 GLU A 39 13.720 39.940 21.960 1.00 0.00 O ATOM 874 OE2 GLU A 39 13.380 38.730 23.770 1.00 0.00 O ATOM 0 H GLU A 39 17.872 38.117 23.982 1.00 0.00 H new ATOM 0 HA GLU A 39 17.434 37.444 21.244 1.00 0.00 H new ATOM 0 HB2 GLU A 39 16.781 39.866 22.949 1.00 0.00 H new ATOM 0 HB3 GLU A 39 16.331 39.769 21.258 1.00 0.00 H new ATOM 0 HG2 GLU A 39 15.180 37.581 21.702 1.00 0.00 H new ATOM 0 HG3 GLU A 39 15.611 37.706 23.396 1.00 0.00 H new ATOM 876 N ALA A 40 19.680 39.780 21.740 1.00 0.00 N ATOM 877 CA ALA A 40 20.870 40.440 21.160 1.00 0.00 C ATOM 878 C ALA A 40 21.940 39.420 20.730 1.00 0.00 C ATOM 879 O ALA A 40 22.630 39.640 19.740 1.00 0.00 O ATOM 880 CB ALA A 40 21.450 41.450 22.150 1.00 0.00 C ATOM 0 H ALA A 40 19.533 40.002 22.725 1.00 0.00 H new ATOM 0 HA ALA A 40 20.551 40.969 20.262 1.00 0.00 H new ATOM 0 HB1 ALA A 40 22.325 41.929 21.711 1.00 0.00 H new ATOM 0 HB2 ALA A 40 20.700 42.207 22.380 1.00 0.00 H new ATOM 0 HB3 ALA A 40 21.739 40.936 23.067 1.00 0.00 H new ATOM 882 N ALA A 41 22.080 38.340 21.500 1.00 0.00 N ATOM 883 CA ALA A 41 22.950 37.180 21.190 1.00 0.00 C ATOM 884 C ALA A 41 22.540 36.460 19.900 1.00 0.00 C ATOM 885 O ALA A 41 23.330 36.490 18.960 1.00 0.00 O ATOM 886 CB ALA A 41 22.950 36.190 22.360 1.00 0.00 C ATOM 0 H ALA A 41 21.582 38.235 22.384 1.00 0.00 H new ATOM 0 HA ALA A 41 23.955 37.572 21.036 1.00 0.00 H new ATOM 0 HB1 ALA A 41 23.592 35.343 22.120 1.00 0.00 H new ATOM 0 HB2 ALA A 41 23.323 36.686 23.256 1.00 0.00 H new ATOM 0 HB3 ALA A 41 21.934 35.836 22.537 1.00 0.00 H new ATOM 888 N MET A 42 21.260 36.080 19.820 1.00 0.00 N ATOM 889 CA MET A 42 20.600 35.540 18.610 1.00 0.00 C ATOM 890 C MET A 42 20.790 36.400 17.350 1.00 0.00 C ATOM 891 O MET A 42 20.680 35.910 16.230 1.00 0.00 O ATOM 892 CB MET A 42 19.090 35.360 18.780 1.00 0.00 C ATOM 893 CG MET A 42 18.770 34.160 19.660 1.00 0.00 C ATOM 894 SD MET A 42 19.640 32.630 19.180 1.00 0.00 S ATOM 895 CE MET A 42 19.010 31.680 20.550 1.00 0.00 C ATOM 0 H MET A 42 20.628 36.139 20.618 1.00 0.00 H new ATOM 0 HA MET A 42 21.097 34.579 18.480 1.00 0.00 H new ATOM 0 HB2 MET A 42 18.662 36.261 19.220 1.00 0.00 H new ATOM 0 HB3 MET A 42 18.625 35.231 17.803 1.00 0.00 H new ATOM 0 HG2 MET A 42 19.025 34.402 20.692 1.00 0.00 H new ATOM 0 HG3 MET A 42 17.696 33.978 19.631 1.00 0.00 H new ATOM 0 HE1 MET A 42 19.358 30.650 20.469 1.00 0.00 H new ATOM 0 HE2 MET A 42 19.366 32.111 21.486 1.00 0.00 H new ATOM 0 HE3 MET A 42 17.920 31.697 20.534 1.00 0.00 H new ATOM 897 N ALA A 43 20.960 37.700 17.570 1.00 0.00 N ATOM 898 CA ALA A 43 21.120 38.680 16.480 1.00 0.00 C ATOM 899 C ALA A 43 22.580 38.780 16.000 1.00 0.00 C ATOM 900 O ALA A 43 22.910 38.270 14.930 1.00 0.00 O ATOM 901 CB ALA A 43 20.520 40.010 16.940 1.00 0.00 C ATOM 0 H ALA A 43 20.992 38.111 18.503 1.00 0.00 H new ATOM 0 HA ALA A 43 20.576 38.352 15.594 1.00 0.00 H new ATOM 0 HB1 ALA A 43 20.628 40.751 16.148 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.463 39.873 17.168 1.00 0.00 H new ATOM 0 HB3 ALA A 43 21.042 40.355 17.833 1.00 0.00 H new ATOM 903 N GLU A 44 23.490 39.250 16.860 1.00 0.00 N ATOM 904 CA GLU A 44 24.940 39.280 16.560 1.00 0.00 C ATOM 905 C GLU A 44 25.530 37.940 16.130 1.00 0.00 C ATOM 906 O GLU A 44 26.290 37.870 15.160 1.00 0.00 O ATOM 907 CB GLU A 44 25.690 39.900 17.750 1.00 0.00 C ATOM 908 CG GLU A 44 25.740 41.430 17.590 1.00 0.00 C ATOM 909 CD GLU A 44 24.340 42.050 17.410 1.00 0.00 C ATOM 910 OE1 GLU A 44 23.550 41.990 18.360 1.00 0.00 O ATOM 911 OE2 GLU A 44 24.010 42.460 16.270 1.00 0.00 O ATOM 0 H GLU A 44 23.252 39.620 17.780 1.00 0.00 H new ATOM 0 HA GLU A 44 25.073 39.908 15.679 1.00 0.00 H new ATOM 0 HB2 GLU A 44 25.191 39.638 18.683 1.00 0.00 H new ATOM 0 HB3 GLU A 44 26.701 39.497 17.805 1.00 0.00 H new ATOM 0 HG2 GLU A 44 26.218 41.868 18.466 1.00 0.00 H new ATOM 0 HG3 GLU A 44 26.359 41.682 16.729 1.00 0.00 H new ATOM 913 N LEU A 45 25.000 36.880 16.730 1.00 0.00 N ATOM 914 CA LEU A 45 25.190 35.500 16.280 1.00 0.00 C ATOM 915 C LEU A 45 23.860 34.990 15.710 1.00 0.00 C ATOM 916 O LEU A 45 22.970 34.550 16.430 1.00 0.00 O ATOM 917 CB LEU A 45 25.610 34.630 17.460 1.00 0.00 C ATOM 918 CG LEU A 45 26.930 35.050 18.120 1.00 0.00 C ATOM 919 CD1 LEU A 45 27.140 34.200 19.370 1.00 0.00 C ATOM 920 CD2 LEU A 45 28.130 34.860 17.180 1.00 0.00 C ATOM 0 H LEU A 45 24.413 36.954 17.561 1.00 0.00 H new ATOM 0 HA LEU A 45 25.966 35.457 15.516 1.00 0.00 H new ATOM 0 HB2 LEU A 45 24.820 34.651 18.211 1.00 0.00 H new ATOM 0 HB3 LEU A 45 25.700 33.598 17.121 1.00 0.00 H new ATOM 0 HG LEU A 45 26.865 36.110 18.368 1.00 0.00 H new ATOM 0 HD11 LEU A 45 28.075 34.486 19.852 1.00 0.00 H new ATOM 0 HD12 LEU A 45 26.312 34.359 20.061 1.00 0.00 H new ATOM 0 HD13 LEU A 45 27.183 33.147 19.091 1.00 0.00 H new ATOM 0 HD21 LEU A 45 29.043 35.170 17.688 1.00 0.00 H new ATOM 0 HD22 LEU A 45 28.209 33.810 16.899 1.00 0.00 H new ATOM 0 HD23 LEU A 45 27.990 35.465 16.284 1.00 0.00 H new ATOM 922 N ASN A 46 23.730 35.180 14.400 1.00 0.00 N ATOM 923 CA ASN A 46 22.700 34.550 13.550 1.00 0.00 C ATOM 924 C ASN A 46 21.970 33.270 14.040 1.00 0.00 C ATOM 925 O ASN A 46 20.770 33.180 13.810 1.00 0.00 O ATOM 926 CB ASN A 46 23.330 34.310 12.180 1.00 0.00 C ATOM 927 CG ASN A 46 24.330 33.150 12.170 1.00 0.00 C ATOM 928 OD1 ASN A 46 23.980 31.990 11.990 1.00 0.00 O ATOM 929 ND2 ASN A 46 25.540 33.380 12.590 1.00 0.00 N ATOM 0 H ASN A 46 24.353 35.794 13.876 1.00 0.00 H new ATOM 0 HA ASN A 46 21.876 35.264 13.558 1.00 0.00 H new ATOM 0 HB2 ASN A 46 22.541 34.108 11.455 1.00 0.00 H new ATOM 0 HB3 ASN A 46 23.835 35.220 11.855 1.00 0.00 H new ATOM 0 HD21 ASN A 46 26.176 32.602 12.763 1.00 0.00 H new ATOM 0 HD22 ASN A 46 25.852 34.338 12.746 1.00 0.00 H new ATOM 933 N TYR A 47 22.640 32.350 14.740 1.00 0.00 N ATOM 934 CA TYR A 47 22.080 31.050 15.200 1.00 0.00 C ATOM 935 C TYR A 47 21.430 30.160 14.140 1.00 0.00 C ATOM 936 O TYR A 47 20.420 30.490 13.510 1.00 0.00 O ATOM 937 CB TYR A 47 21.170 31.230 16.420 1.00 0.00 C ATOM 938 CG TYR A 47 20.650 29.910 16.990 1.00 0.00 C ATOM 939 CD1 TYR A 47 21.540 28.900 17.430 1.00 0.00 C ATOM 940 CD2 TYR A 47 19.260 29.690 16.960 1.00 0.00 C ATOM 941 CE1 TYR A 47 21.030 27.630 17.800 1.00 0.00 C ATOM 942 CE2 TYR A 47 18.750 28.450 17.350 1.00 0.00 C ATOM 943 CZ TYR A 47 19.630 27.420 17.750 1.00 0.00 C ATOM 944 OH TYR A 47 19.010 26.260 18.120 1.00 0.00 O ATOM 0 H TYR A 47 23.613 32.480 15.016 1.00 0.00 H new ATOM 0 HA TYR A 47 22.968 30.485 15.485 1.00 0.00 H new ATOM 0 HB2 TYR A 47 21.718 31.762 17.198 1.00 0.00 H new ATOM 0 HB3 TYR A 47 20.322 31.856 16.142 1.00 0.00 H new ATOM 0 HD1 TYR A 47 22.601 29.096 17.483 1.00 0.00 H new ATOM 0 HD2 TYR A 47 18.592 30.475 16.637 1.00 0.00 H new ATOM 0 HE1 TYR A 47 21.695 26.839 18.114 1.00 0.00 H new ATOM 0 HE2 TYR A 47 17.684 28.279 17.346 1.00 0.00 H new ATOM 0 HH TYR A 47 18.042 26.353 17.999 1.00 0.00 H new ATOM 947 N ILE A 48 21.950 28.940 14.100 1.00 0.00 N ATOM 948 CA ILE A 48 21.440 27.940 13.150 1.00 0.00 C ATOM 949 C ILE A 48 20.990 26.690 13.920 1.00 0.00 C ATOM 950 O ILE A 48 21.840 26.010 14.490 1.00 0.00 O ATOM 951 CB ILE A 48 22.420 27.570 12.020 1.00 0.00 C ATOM 952 CG1 ILE A 48 23.240 28.750 11.490 1.00 0.00 C ATOM 953 CG2 ILE A 48 21.640 26.940 10.850 1.00 0.00 C ATOM 954 CD1 ILE A 48 24.520 28.880 12.330 1.00 0.00 C ATOM 0 H ILE A 48 22.710 28.616 14.698 1.00 0.00 H new ATOM 0 HA ILE A 48 20.593 28.400 12.641 1.00 0.00 H new ATOM 0 HB ILE A 48 23.130 26.866 12.455 1.00 0.00 H new ATOM 0 HG12 ILE A 48 23.491 28.594 10.441 1.00 0.00 H new ATOM 0 HG13 ILE A 48 22.657 29.670 11.545 1.00 0.00 H new ATOM 0 HG21 ILE A 48 22.333 26.678 10.050 1.00 0.00 H new ATOM 0 HG22 ILE A 48 21.128 26.042 11.196 1.00 0.00 H new ATOM 0 HG23 ILE A 48 20.907 27.654 10.475 1.00 0.00 H new ATOM 0 HD11 ILE A 48 25.113 29.717 11.962 1.00 0.00 H new ATOM 0 HD12 ILE A 48 24.255 29.053 13.373 1.00 0.00 H new ATOM 0 HD13 ILE A 48 25.102 27.961 12.252 1.00 0.00 H new ATOM 956 N PRO A 49 19.670 26.420 13.950 1.00 0.00 N ATOM 957 CA PRO A 49 19.120 25.200 14.570 1.00 0.00 C ATOM 958 C PRO A 49 19.730 23.960 13.910 1.00 0.00 C ATOM 959 O PRO A 49 19.940 23.910 12.700 1.00 0.00 O ATOM 960 CB PRO A 49 17.620 25.250 14.300 1.00 0.00 C ATOM 961 CG PRO A 49 17.350 26.740 14.130 1.00 0.00 C ATOM 962 CD PRO A 49 18.590 27.260 13.410 1.00 0.00 C ATOM 0 HA PRO A 49 19.340 25.148 15.636 1.00 0.00 H new ATOM 0 HB2 PRO A 49 17.352 24.687 13.406 1.00 0.00 H new ATOM 0 HB3 PRO A 49 17.047 24.828 15.126 1.00 0.00 H new ATOM 0 HG2 PRO A 49 16.446 26.918 13.547 1.00 0.00 H new ATOM 0 HG3 PRO A 49 17.211 27.233 15.092 1.00 0.00 H new ATOM 0 HD2 PRO A 49 18.501 27.155 12.329 1.00 0.00 H new ATOM 0 HD3 PRO A 49 18.761 28.317 13.615 1.00 0.00 H new ATOM 963 N ASN A 50 20.230 23.100 14.800 1.00 0.00 N ATOM 964 CA ASN A 50 20.870 21.790 14.540 1.00 0.00 C ATOM 965 C ASN A 50 22.250 21.900 13.900 1.00 0.00 C ATOM 966 O ASN A 50 22.870 20.930 13.470 1.00 0.00 O ATOM 967 CB ASN A 50 19.970 20.810 13.760 1.00 0.00 C ATOM 968 CG ASN A 50 18.660 20.550 14.490 1.00 0.00 C ATOM 969 OD1 ASN A 50 18.250 21.200 15.450 1.00 0.00 O ATOM 970 ND2 ASN A 50 17.980 19.500 14.120 1.00 0.00 N ATOM 0 H ASN A 50 20.200 23.308 15.798 1.00 0.00 H new ATOM 0 HA ASN A 50 21.017 21.365 15.533 1.00 0.00 H new ATOM 0 HB2 ASN A 50 19.761 21.216 12.770 1.00 0.00 H new ATOM 0 HB3 ASN A 50 20.498 19.868 13.613 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.133 19.238 14.624 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.296 18.941 13.327 1.00 0.00 H new ATOM 974 N ARG A 51 22.720 23.140 13.920 1.00 0.00 N ATOM 975 CA ARG A 51 24.150 23.480 13.800 1.00 0.00 C ATOM 976 C ARG A 51 24.730 24.080 15.100 1.00 0.00 C ATOM 977 O ARG A 51 25.970 24.100 15.180 1.00 0.00 O ATOM 978 CB ARG A 51 24.410 24.400 12.610 1.00 0.00 C ATOM 979 CG ARG A 51 24.100 23.730 11.260 1.00 0.00 C ATOM 980 CD ARG A 51 24.620 22.300 11.070 1.00 0.00 C ATOM 981 NE ARG A 51 26.080 22.300 11.080 1.00 0.00 N ATOM 982 CZ ARG A 51 26.870 22.150 10.010 1.00 0.00 C ATOM 983 NH1 ARG A 51 26.470 21.770 8.800 1.00 0.00 N ATOM 984 NH2 ARG A 51 28.170 22.230 10.200 1.00 0.00 N ATOM 985 OXT ARG A 51 23.920 24.460 15.970 1.00 0.00 O ATOM 0 H ARG A 51 22.118 23.957 14.021 1.00 0.00 H new ATOM 0 HA ARG A 51 24.674 22.541 13.623 1.00 0.00 H new ATOM 0 HB2 ARG A 51 23.803 25.299 12.712 1.00 0.00 H new ATOM 0 HB3 ARG A 51 25.453 24.717 12.622 1.00 0.00 H new ATOM 0 HG2 ARG A 51 23.019 23.720 11.124 1.00 0.00 H new ATOM 0 HG3 ARG A 51 24.515 24.352 10.467 1.00 0.00 H new ATOM 0 HD2 ARG A 51 24.242 21.657 11.865 1.00 0.00 H new ATOM 0 HD3 ARG A 51 24.254 21.892 10.128 1.00 0.00 H new ATOM 0 HE ARG A 51 26.539 22.425 11.982 1.00 0.00 H new ATOM 0 HH11 ARG A 51 25.485 21.565 8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 51 27.148 21.683 8.043 1.00 0.00 H new ATOM 0 HH21 ARG A 51 28.539 22.400 11.135 1.00 0.00 H new ATOM 0 HH22 ARG A 51 28.808 22.122 9.412 1.00 0.00 H new