==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-MAY-11 2YKK . COMPND 2 MOLECULE: CEL44C; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR A.ARIZA,J.M.EKLOF,O.SPADIUT,W.A.OFFEN,S.M.ROBERTS,W.BESENMAT . 512 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 352 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 34 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 4 1 2 0 0 1 0 1 2 1 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 3 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 4 2 1 1 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 2 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 7 A A 0 0 126 0, 0.0 453,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 114.3 -26.0 35.0 53.5 2 8 A K E -a 454 0A 73 451,-0.7 453,-2.9 1,-0.0 2,-0.4 -0.372 360.0-141.1 -79.8 152.4 -25.4 35.1 49.8 3 9 A T E -a 455 0A 76 451,-0.2 2,-0.4 -2,-0.1 453,-0.2 -0.947 11.6-165.3-111.8 137.4 -22.3 33.6 48.0 4 10 A I E -a 456 0A 1 451,-2.4 453,-3.0 -2,-0.4 2,-0.5 -0.921 14.1-139.4-112.7 144.9 -20.6 35.3 45.1 5 11 A T E -a 457 0A 56 -2,-0.4 417,-2.2 451,-0.2 2,-0.4 -0.921 16.5-170.0-107.4 135.5 -18.1 33.4 43.0 6 12 A I E -aB 458 421A 1 451,-2.6 453,-2.7 -2,-0.5 2,-0.5 -0.993 4.6-161.3-124.5 124.7 -15.0 35.2 41.8 7 13 A K E -aB 459 420A 119 413,-1.9 413,-2.7 -2,-0.4 2,-0.4 -0.945 7.3-174.8-112.0 123.2 -12.7 33.6 39.2 8 14 A V E -aB 460 419A 3 451,-2.6 453,-2.7 -2,-0.5 2,-0.5 -0.982 2.8-175.8-119.1 126.2 -9.1 35.0 39.0 9 15 A D E > -aB 461 418A 44 409,-2.1 3,-1.3 -2,-0.4 409,-0.8 -0.929 9.9-168.2-127.2 105.8 -6.8 33.7 36.2 10 16 A T T 3 S+ 0 0 3 451,-2.6 452,-0.1 -2,-0.5 -1,-0.1 0.530 88.8 54.8 -73.8 -7.8 -3.2 35.0 36.4 11 17 A F T 3 S+ 0 0 114 450,-0.3 3,-0.4 407,-0.1 2,-0.3 0.611 96.4 85.1 -90.9 -17.2 -2.5 33.7 32.9 12 18 A K S < S- 0 0 83 -3,-1.3 406,-2.4 1,-0.2 -3,-0.2 -0.752 98.1 -8.9-103.8 135.6 -5.4 35.5 31.2 13 19 A D S S- 0 0 93 -2,-0.3 -1,-0.2 1,-0.2 2,-0.2 0.813 74.6-178.4 53.5 38.4 -5.8 39.0 29.8 14 20 A R + 0 0 116 -3,-0.4 403,-0.2 403,-0.1 -1,-0.2 -0.460 11.5 157.9 -61.6 133.5 -2.4 40.2 31.2 15 21 A K E -E 416 0B 70 401,-1.4 401,-2.6 -2,-0.2 2,-0.1 -0.960 43.6 -96.7-160.6 146.0 -2.0 43.8 30.4 16 22 A P E -E 415 0B 108 0, 0.0 2,-0.7 0, 0.0 399,-0.2 -0.375 25.6-142.4 -71.3 139.6 0.2 46.6 31.9 17 23 A I - 0 0 12 397,-2.9 359,-0.1 -2,-0.1 358,-0.1 -0.894 21.5-130.2 -98.1 114.8 -1.4 49.0 34.4 18 24 A S > - 0 0 24 -2,-0.7 3,-1.9 361,-0.4 4,-0.2 -0.528 8.8-142.7 -60.8 127.7 0.1 52.5 33.8 19 25 A P G > S+ 0 0 59 0, 0.0 3,-2.0 0, 0.0 16,-0.3 0.772 93.3 75.9 -65.5 -20.4 1.2 53.8 37.2 20 26 A Y G 3 S+ 0 0 57 360,-0.4 362,-2.2 1,-0.3 360,-0.1 0.515 72.8 78.5 -75.1 0.9 0.1 57.3 36.2 21 27 A I G < S+ 0 0 0 -3,-1.9 2,-1.2 360,-0.3 -1,-0.3 0.622 81.3 72.4 -73.4 -11.2 -3.6 56.3 36.8 22 28 A Y S < S+ 0 0 7 -3,-2.0 13,-3.1 -4,-0.2 14,-1.2 -0.684 83.4 128.3 -96.8 77.4 -2.6 56.8 40.5 23 29 A G E -kl 36 383C 0 -2,-1.2 361,-1.8 359,-0.7 2,-0.3 -0.884 38.1-169.5-136.2 160.5 -2.6 60.5 40.0 24 30 A T E -kl 37 384C 0 12,-2.0 14,-1.8 359,-0.3 361,-0.2 -0.942 25.4-149.0-145.4 167.5 -3.9 63.7 41.5 25 31 A N S S+ 0 0 11 359,-1.8 2,-0.2 1,-0.4 13,-0.2 0.738 95.1 34.1 -94.9 -80.0 -4.3 67.5 41.0 26 32 A Q S S- 0 0 41 358,-0.3 -1,-0.4 11,-0.1 2,-0.1 -0.499 96.6-113.5 -68.4 134.8 -4.3 68.7 44.6 27 33 A D - 0 0 71 -2,-0.2 -1,-0.1 -3,-0.1 10,-0.0 -0.492 34.5-156.0 -64.4 145.2 -2.0 66.6 46.9 28 34 A L - 0 0 28 -2,-0.1 -1,-0.1 368,-0.0 365,-0.1 0.418 58.6 -33.4 -95.7-125.7 -4.2 64.8 49.4 29 35 A A S S- 0 0 81 363,-0.1 -2,-0.1 1,-0.1 364,-0.0 0.898 80.7-118.8 -68.2 -36.4 -2.9 63.6 52.8 30 36 A G S S+ 0 0 58 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.278 97.2 79.7 116.9 -7.0 0.6 62.9 51.5 31 37 A D + 0 0 67 1,-0.1 378,-0.1 2,-0.1 376,-0.1 0.059 58.8 100.4-116.6 22.8 0.8 59.1 52.1 32 38 A E S S- 0 0 4 370,-0.0 -1,-0.1 377,-0.0 371,-0.1 0.596 81.3-135.4 -81.1 -12.3 -1.2 58.0 49.1 33 39 A N - 0 0 42 -3,-0.2 -2,-0.1 1,-0.1 -11,-0.0 0.944 32.1-168.8 56.3 51.1 2.1 57.2 47.2 34 40 A M - 0 0 18 1,-0.1 -11,-0.2 -4,-0.0 -1,-0.1 -0.274 22.0-157.6 -66.3 156.9 0.8 58.8 44.0 35 41 A A S S+ 0 0 9 -13,-3.1 64,-2.4 -16,-0.3 2,-0.3 0.499 73.4 38.3-111.6 -8.6 2.7 58.3 40.7 36 42 A A E -km 23 99C 0 -14,-1.2 -12,-2.0 62,-0.3 2,-0.3 -0.998 58.2-170.3-148.0 140.5 1.5 61.4 38.8 37 43 A R E -km 24 100C 12 62,-2.4 64,-2.0 -2,-0.3 2,-0.4 -0.975 9.0-154.2-132.4 143.0 0.7 65.1 39.6 38 44 A R E - m 0 101C 5 -14,-1.8 2,-0.7 -2,-0.3 64,-0.2 -0.953 13.0-160.8-120.6 136.6 -1.0 67.7 37.5 39 45 A L E + m 0 102C 23 62,-3.0 64,-1.9 -2,-0.4 2,-0.2 -0.923 60.0 100.6-108.1 98.9 -0.7 71.5 37.7 40 46 A G + 0 0 11 -2,-0.7 3,-0.3 62,-0.1 140,-0.1 -0.722 23.4 98.0-160.0-167.0 -3.9 72.4 35.8 41 47 A G S >> S- 0 0 0 -2,-0.2 3,-2.0 1,-0.2 4,-0.5 -0.263 89.3 -38.1 90.3-176.4 -7.5 73.5 36.0 42 48 A N H >> S+ 0 0 28 1,-0.3 3,-1.1 2,-0.2 4,-0.5 0.816 128.9 60.5 -58.0 -36.6 -9.1 76.9 35.6 43 49 A R H 34 S+ 0 0 33 -3,-0.3 12,-0.4 1,-0.2 -1,-0.3 0.724 96.6 63.5 -63.9 -21.9 -6.3 79.0 37.3 44 50 A M H X4 S+ 0 0 2 -3,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.733 83.7 73.6 -78.5 -21.5 -3.8 77.8 34.8 45 51 A T H << S+ 0 0 0 -3,-1.1 62,-0.3 -4,-0.5 63,-0.3 0.903 112.5 26.0 -55.3 -46.8 -5.4 79.4 31.7 46 52 A G T 3< S+ 0 0 0 -4,-0.5 65,-2.8 9,-0.4 2,-0.3 0.129 88.5 134.1-106.8 17.6 -4.3 82.9 32.8 47 53 A Y < - 0 0 8 -3,-0.8 2,-0.7 63,-0.2 7,-0.2 -0.532 44.7-151.0 -68.4 130.4 -1.3 82.0 34.8 48 54 A N >> - 0 0 1 5,-2.8 4,-1.8 -2,-0.3 3,-0.6 -0.908 2.9-159.6-108.4 110.5 1.7 84.2 34.0 49 55 A W T 34 S+ 0 0 7 -2,-0.7 34,-3.4 1,-0.2 35,-0.2 0.776 85.3 63.5 -64.7 -25.8 4.9 82.3 34.5 50 56 A E T 34 S+ 0 0 4 32,-0.2 -1,-0.2 1,-0.2 34,-0.1 0.872 124.3 11.1 -68.7 -38.0 7.0 85.5 34.8 51 57 A N T <4 S- 0 0 41 -3,-0.6 -2,-0.2 60,-0.2 -1,-0.2 0.342 96.4-122.1-124.0 5.3 5.3 86.9 38.0 52 58 A N < + 0 0 0 -4,-1.8 16,-0.3 1,-0.2 17,-0.3 0.506 63.3 141.1 65.4 9.0 3.3 83.8 39.1 53 59 A M + 0 0 25 -5,-0.3 -5,-2.8 58,-0.3 2,-0.3 -0.408 23.6 173.2 -76.4 156.1 -0.0 85.8 39.0 54 60 A S E -S 65 0D 0 11,-1.8 11,-2.5 -7,-0.2 2,-0.4 -0.948 27.9-119.3-154.8 170.5 -3.2 84.1 37.7 55 61 A N E -S 64 0D 2 -12,-0.4 -9,-0.4 -2,-0.3 9,-0.3 -0.969 4.6-152.6-126.0 129.6 -6.9 84.9 37.4 56 62 A A > - 0 0 3 7,-2.4 3,-1.5 -2,-0.4 4,-0.1 0.616 30.9-166.6 -72.0 -14.8 -9.7 82.8 39.0 57 63 A G G > > - 0 0 0 1,-0.2 5,-2.2 6,-0.2 3,-1.6 -0.277 65.4 -13.1 55.1-141.2 -12.2 83.7 36.3 58 64 A S G 3 5S+ 0 0 53 130,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.626 127.6 74.3 -70.6 -8.7 -15.8 82.9 37.2 59 65 A D G < 5S+ 0 0 108 -3,-1.5 -1,-0.3 129,-0.3 -2,-0.2 0.802 116.3 8.4 -71.1 -29.7 -14.7 80.8 40.2 60 66 A W T X 5S- 0 0 150 -3,-1.6 3,-2.2 -4,-0.1 -4,-0.3 -0.562 119.8 -59.6-158.8 94.4 -13.8 83.9 42.1 61 67 A Q T 3 5S- 0 0 114 -3,-0.3 57,-0.5 1,-0.3 -3,-0.2 0.630 85.3 -82.2 57.3 19.5 -14.6 87.6 41.2 62 68 A Q T 3 > S+ 0 0 75 -2,-0.3 4,-2.1 48,-0.2 3,-1.4 0.089 71.6 128.4 -92.6 24.4 -1.2 85.3 43.9 67 73 A Y H 3> S+ 0 0 96 1,-0.3 4,-3.4 -13,-0.2 5,-0.3 0.839 70.8 54.9 -51.0 -41.4 -3.5 82.3 44.8 68 74 A L H 3> S+ 0 0 13 -3,-0.4 4,-1.5 -16,-0.3 -1,-0.3 0.826 108.1 49.4 -68.2 -27.5 -1.1 79.8 43.0 69 75 A a H <4>S+ 0 0 2 -3,-1.4 5,-2.5 -17,-0.3 4,-0.4 0.943 115.0 44.8 -67.7 -46.6 1.8 81.1 45.2 70 76 A S H ><5S+ 0 0 74 -4,-2.1 3,-1.4 1,-0.2 -2,-0.2 0.937 114.8 46.7 -63.3 -51.9 -0.3 80.7 48.3 71 77 A N H 3<5S+ 0 0 97 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.792 111.9 51.2 -60.9 -31.5 -1.7 77.3 47.3 72 78 A G T 3<5S- 0 0 42 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.436 115.1-115.3 -84.0 -2.0 1.8 76.0 46.4 73 79 A G T < 5 + 0 0 63 -3,-1.4 2,-0.2 -4,-0.4 -3,-0.2 0.697 59.5 156.0 74.3 22.5 3.2 77.1 49.8 74 80 A L < - 0 0 18 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.1 -0.560 40.7-122.7 -78.5 146.9 5.6 79.7 48.4 75 81 A T > - 0 0 73 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.353 32.9-102.8 -73.2 163.1 6.8 82.7 50.5 76 82 A Q H > S+ 0 0 176 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.882 125.2 52.2 -55.0 -36.3 6.2 86.2 49.3 77 83 A A H >4 S+ 0 0 64 1,-0.2 3,-0.7 2,-0.2 4,-0.4 0.922 109.4 47.7 -67.1 -43.4 9.9 86.3 48.2 78 84 A E H >4 S+ 0 0 80 1,-0.2 3,-1.9 2,-0.2 6,-0.2 0.890 102.6 64.1 -65.0 -37.1 9.6 83.1 46.2 79 85 A a H 3< S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.749 97.3 58.2 -58.9 -23.1 6.4 84.4 44.6 80 86 A E T << S+ 0 0 156 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.653 85.9 96.5 -78.4 -15.4 8.6 87.1 43.0 81 87 A K S X S- 0 0 127 -3,-1.9 3,-2.2 -4,-0.4 4,-0.3 -0.649 85.7-108.0 -82.1 128.7 10.9 84.6 41.2 82 88 A P T 3 S+ 0 0 35 0, 0.0 -32,-0.2 0, 0.0 -31,-0.1 -0.195 101.8 6.1 -48.2 133.9 10.0 83.8 37.5 83 89 A G T >> S+ 0 0 0 -34,-3.4 4,-2.8 -35,-0.1 3,-0.8 0.342 87.0 134.1 77.4 -3.9 8.6 80.3 37.2 84 90 A A H <> + 0 0 7 -3,-2.2 4,-2.9 1,-0.3 5,-0.3 0.811 67.1 53.9 -56.3 -38.4 8.4 79.7 41.0 85 91 A V H 3> S+ 0 0 9 -4,-0.3 4,-1.7 1,-0.2 -1,-0.3 0.939 117.5 38.4 -58.4 -41.7 4.8 78.2 41.0 86 92 A T H <> S+ 0 0 0 -3,-0.8 4,-2.9 2,-0.2 -2,-0.2 0.886 117.3 47.7 -79.9 -39.7 5.9 75.6 38.4 87 93 A T H X S+ 0 0 18 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.903 112.2 50.0 -72.5 -33.8 9.4 74.9 39.8 88 94 A S H X S+ 0 0 45 -4,-2.9 4,-1.8 -5,-0.3 -2,-0.2 0.946 112.9 48.8 -64.3 -40.6 8.1 74.5 43.3 89 95 A F H X S+ 0 0 20 -4,-1.7 4,-1.8 -5,-0.3 -2,-0.2 0.933 114.8 43.7 -62.8 -49.4 5.4 72.1 41.9 90 96 A H H X S+ 0 0 2 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.905 107.9 57.7 -69.6 -35.7 8.0 70.1 39.9 91 97 A D H X S+ 0 0 75 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.894 107.3 50.0 -56.2 -40.3 10.5 70.0 42.8 92 98 A Q H X S+ 0 0 66 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.890 108.2 52.5 -67.2 -38.1 7.8 68.4 44.9 93 99 A S H X>S+ 0 0 0 -4,-1.8 5,-2.7 2,-0.2 4,-1.3 0.900 109.5 49.4 -60.7 -40.8 7.2 65.9 42.0 94 100 A L H <5S+ 0 0 68 -4,-2.6 -2,-0.2 3,-0.2 -1,-0.2 0.905 111.1 49.3 -65.1 -39.6 10.9 65.0 42.0 95 101 A K H <5S+ 0 0 173 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.890 118.2 39.8 -63.6 -42.3 10.9 64.6 45.8 96 102 A L H <5S- 0 0 77 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.531 110.1-120.0 -86.8 -10.8 7.8 62.3 45.5 97 103 A G T <5 + 0 0 64 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.833 63.6 141.3 76.0 33.3 8.9 60.5 42.4 98 104 A T < - 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0 0 25 15,-0.6 -59,-0.1 3,-0.1 3,-0.1 -0.822 65.4-113.9-149.0-175.8 -0.8 91.9 38.1 114 120 A G + 0 0 35 -2,-0.2 -48,-0.2 -61,-0.1 -49,-0.0 -0.182 67.2 126.5-119.9 40.3 -2.4 90.7 41.3 115 121 A N - 0 0 126 1,-0.2 -50,-0.2 -50,-0.1 2,-0.1 0.145 64.5-122.4 -92.1 19.2 -4.8 93.6 41.7 116 122 A G E +T 64 0D 18 -52,-2.9 -52,-2.0 -3,-0.1 -1,-0.2 -0.414 67.7 31.1 87.1-153.7 -8.1 91.7 42.1 117 123 A S E -T 63 0D 59 -54,-0.3 2,-0.6 -2,-0.1 -54,-0.2 -0.091 58.9-148.5 -54.8 137.5 -11.3 91.7 40.2 118 124 A V - 0 0 0 -56,-1.4 -1,-0.1 -57,-0.5 73,-0.1 -0.953 17.9-140.9-106.2 117.4 -11.3 92.5 36.4 119 125 A Q > - 0 0 119 -2,-0.6 3,-1.6 1,-0.1 4,-0.0 -0.316 26.1-101.8 -77.2 165.9 -14.4 94.3 35.3 120 126 A E G > S+ 0 0 151 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.895 122.8 49.9 -57.7 -44.2 -16.1 93.6 31.9 121 127 A S G 3 S+ 0 0 116 1,-0.3 -1,-0.3 5,-0.0 -2,-0.0 0.595 103.3 63.5 -72.9 -7.5 -14.7 96.7 30.2 122 128 A E G < S+ 0 0 61 -3,-1.6 6,-0.3 4,-0.1 -1,-0.3 0.200 76.0 134.5 -97.2 13.3 -11.2 95.7 31.5 123 129 A A < - 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p 0 277C 0 49,-1.6 51,-2.8 -46,-0.2 -1,-0.2 -0.421 17.5-137.9 -73.5 139.7 -12.3 68.9 27.4 228 234 A Y - 0 0 50 49,-0.2 52,-0.3 1,-0.1 2,-0.3 0.749 65.0 -48.4 -69.7 -23.4 -14.5 69.7 30.4 229 235 A G S >> S- 0 0 8 50,-0.1 4,-1.7 1,-0.1 3,-1.6 -0.981 78.9 -47.6 164.0 177.0 -17.1 67.0 29.9 230 236 A F H 3> S+ 0 0 7 -2,-0.3 4,-2.5 1,-0.3 5,-0.2 0.795 121.1 61.2 -55.7 -39.6 -19.5 65.3 27.5 231 237 A G H 3> S+ 0 0 10 1,-0.2 6,-1.8 2,-0.2 4,-1.7 0.856 110.6 43.6 -53.5 -37.1 -21.0 68.5 25.9 232 238 A A H <> S+ 0 0 0 -3,-1.6 4,-2.1 4,-0.3 -1,-0.2 0.862 109.8 54.5 -74.6 -39.3 -17.5 69.3 24.7 233 239 A Y H < S+ 0 0 1 -4,-1.7 20,-1.5 2,-0.2 19,-0.6 0.906 111.9 48.1 -57.2 -37.5 -16.7 65.8 23.6 234 240 A K H < S- 0 0 82 -4,-2.5 18,-1.7 17,-0.2 -2,-0.2 0.954 142.4 -22.2 -75.2 -51.5 -19.9 65.9 21.4 235 241 A D H X S- 0 0 37 -4,-1.7 4,-2.3 16,-0.2 -3,-0.2 0.058 91.8 -91.8-151.2 29.1 -19.6 69.3 19.6 236 242 A L T < S- 0 0 2 -4,-2.1 -4,-0.3 1,-0.2 -3,-0.1 0.894 88.3 -54.2 54.2 42.9 -17.2 71.5 21.6 237 243 A Q T 4 S- 0 0 59 -6,-1.8 -1,-0.2 1,-0.2 -5,-0.2 0.944 109.5 -45.9 59.6 53.6 -20.2 73.0 23.6 238 244 A T T 4 S- 0 0 94 -7,-0.4 -1,-0.2 1,-0.1 -2,-0.2 0.917 79.3-157.7 60.4 47.3 -22.1 74.0 20.5 239 245 A A >< - 0 0 6 -4,-2.3 3,-1.8 1,-0.1 4,-0.4 -0.297 20.9-122.8 -58.0 138.8 -19.0 75.6 18.8 240 246 A P T 3 S+ 0 0 100 0, 0.0 3,-0.2 0, 0.0 4,-0.2 0.769 109.4 43.0 -61.4 -25.3 -20.3 78.1 16.2 241 247 A D T 3> S+ 0 0 36 1,-0.1 4,-1.6 2,-0.1 5,-0.2 0.307 82.3 106.3 -99.0 6.8 -18.5 76.4 13.3 242 248 A W H X> S+ 0 0 23 -3,-1.8 4,-2.4 1,-0.2 3,-0.6 0.930 79.1 47.9 -55.8 -52.0 -19.3 72.8 14.3 243 249 A D H 34 S+ 0 0 123 -4,-0.4 4,-0.4 1,-0.2 -1,-0.2 0.890 112.2 52.0 -58.4 -34.0 -22.0 72.2 11.5 244 250 A S H 34 S+ 0 0 100 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.790 121.5 29.2 -74.1 -27.3 -19.6 73.6 8.9 245 251 A V H << S+ 0 0 32 -4,-1.6 -2,-0.2 -3,-0.6 -1,-0.2 0.565 93.7 91.0-107.6 -11.4 -16.6 71.4 9.9 246 252 A K >< + 0 0 81 -4,-2.4 3,-2.8 -5,-0.2 -2,-0.1 0.759 51.7 162.5 -63.7 -24.7 -18.3 68.2 11.2 247 253 A G T 3 S- 0 0 60 -4,-0.4 -1,-0.2 1,-0.3 -2,-0.1 -0.170 76.5 -26.5 45.1-125.4 -18.4 66.4 7.9 248 254 A N T 3 S+ 0 0 166 3,-0.0 -1,-0.3 2,-0.0 2,-0.2 0.176 102.2 129.5-104.8 14.5 -19.0 62.7 8.6 249 255 A Y < - 0 0 49 -3,-2.8 3,-0.1 -4,-0.1 4,-0.0 -0.507 55.2-143.1 -72.5 141.1 -17.5 62.8 12.1 250 256 A S S S- 0 0 70 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.723 76.9 -15.1 -72.0 -27.5 -19.6 61.3 14.9 251 257 A W S >> S- 0 0 0 -5,-0.1 4,-1.3 1,-0.1 3,-0.9 -0.965 77.2 -87.3-167.8 168.2 -18.5 63.9 17.5 252 258 A F H 3> S+ 0 0 0 -18,-1.7 4,-2.9 -19,-0.6 5,-0.3 0.824 116.1 70.0 -56.2 -36.0 -15.9 66.6 18.1 253 259 A V H 3> S+ 0 0 0 -20,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.909 102.9 44.9 -48.1 -45.5 -13.4 64.0 19.6 254 260 A D H <> S+ 0 0 1 -3,-0.9 4,-2.6 2,-0.2 5,-0.3 0.911 110.7 51.9 -71.4 -40.9 -13.0 62.5 16.1 255 261 A Y H X S+ 0 0 9 -4,-1.3 4,-2.6 1,-0.2 -1,-0.2 0.926 112.1 47.2 -58.7 -46.5 -12.6 65.9 14.3 256 262 A Y H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 5,-0.3 0.927 112.4 48.4 -62.8 -48.2 -9.9 66.9 16.8 257 263 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 -2,-0.2 0.934 115.1 44.9 -56.7 -45.7 -8.0 63.6 16.5 258 264 A D H X S+ 0 0 36 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.902 113.6 49.5 -70.1 -41.9 -8.0 63.6 12.8 259 265 A Q H X S+ 0 0 47 -4,-2.6 4,-2.8 -5,-0.3 -1,-0.2 0.894 111.8 48.0 -64.1 -36.8 -7.1 67.3 12.5 260 266 A M H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 11,-0.3 0.900 112.5 50.4 -72.8 -34.2 -4.2 66.9 14.9 261 267 A R H X S+ 0 0 100 -4,-2.4 4,-2.0 -5,-0.3 -2,-0.2 0.955 112.5 46.7 -64.0 -46.4 -3.1 63.8 12.9 262 268 A L H X S+ 0 0 68 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.926 112.9 48.2 -61.2 -48.3 -3.3 65.8 9.7 263 269 A S H X S+ 0 0 24 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.872 109.3 54.1 -60.2 -36.3 -1.4 68.8 11.1 264 270 A S H X>S+ 0 0 8 -4,-2.1 4,-1.7 1,-0.2 5,-1.5 0.865 107.1 52.9 -65.5 -35.4 1.3 66.4 12.5 265 271 A Q H <5S+ 0 0 126 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.934 109.9 45.8 -57.5 -50.9 1.7 65.0 9.0 266 272 A V H <5S+ 0 0 130 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.930 117.4 44.2 -65.3 -41.9 2.2 68.4 7.5 267 273 A E H <5S- 0 0 71 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.699 103.5-129.5 -77.2 -22.6 4.7 69.4 10.2 268 274 A G T <5S+ 0 0 69 -4,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.733 77.6 84.4 77.9 22.0 6.6 66.0 10.1 269 275 A K S S+W 288 0F 7 3,-2.2 3,-1.7 -2,-0.3 14,-0.3 -0.943 73.7 1.5-153.5 135.4 -29.4 59.2 42.7 286 292 A G T 3 S- 0 0 40 -2,-0.3 13,-0.1 1,-0.3 10,-0.1 0.812 130.6 -59.0 58.4 29.4 -32.2 60.4 45.0 287 293 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 11,-0.1 -1,-0.3 0.538 116.2 107.1 79.7 10.7 -32.5 63.5 42.9 288 294 A I E < S-W 285 0F 30 -3,-1.7 -3,-2.2 6,-0.1 2,-0.3 -0.955 71.9-122.4-127.5 136.3 -28.9 64.6 43.5 289 295 A R E >> -W 284 0F 61 -2,-0.4 3,-2.4 -5,-0.2 4,-0.8 -0.632 29.2-128.2 -74.6 134.4 -25.9 64.5 41.1 290 296 A I T 34 S+ 0 0 0 -7,-2.6 67,-0.4 -2,-0.3 -1,-0.1 0.766 105.6 55.1 -63.2 -23.7 -23.2 62.4 42.8 291 297 A T T 34 S+ 0 0 13 -10,-0.5 -1,-0.3 -8,-0.3 65,-0.2 0.597 100.4 62.7 -79.5 -10.5 -20.5 65.1 42.4 292 298 A N T <4 S- 0 0 114 -3,-2.4 2,-0.3 1,-0.3 -2,-0.2 0.902 116.7 -22.6 -88.0 -43.0 -22.6 67.8 44.2 293 299 A E < - 0 0 117 -4,-0.8 -1,-0.3 1,-0.1 -5,-0.0 -0.959 66.7 -96.5-161.2 164.8 -23.1 66.4 47.7 294 300 A V - 0 0 57 -2,-0.3 9,-0.1 1,-0.1 -1,-0.1 0.902 63.7-177.1 -58.1 -41.5 -23.0 63.0 49.5 295 301 A G - 0 0 19 4,-0.1 -1,-0.1 -3,-0.1 -9,-0.1 -0.287 27.0 -48.7 80.1-164.1 -26.9 62.8 49.2 296 302 A N S > S- 0 0 69 -11,-0.3 4,-2.7 -10,-0.1 5,-0.2 -0.212 70.6 -74.7-101.4-168.5 -29.2 60.2 50.6 297 303 A D H > S+ 0 0 90 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.875 133.5 50.3 -59.8 -40.2 -29.2 56.4 50.4 298 304 A E H > S+ 0 0 102 2,-0.2 4,-2.2 1,-0.2 -12,-0.3 0.852 110.9 49.7 -65.2 -34.4 -30.2 56.5 46.7 299 305 A T H > S+ 0 0 0 -14,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.931 111.8 48.7 -65.5 -43.5 -27.4 59.0 46.0 300 306 A K H X S+ 0 0 49 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.904 112.3 48.2 -65.8 -42.5 -24.9 56.8 47.8 301 307 A K H X S+ 0 0 76 -4,-2.7 4,-1.4 -5,-0.2 -1,-0.2 0.927 111.6 49.1 -62.4 -44.2 -26.1 53.7 45.8 302 308 A A H X S+ 0 0 14 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.842 107.4 57.0 -62.4 -35.9 -25.9 55.6 42.5 303 309 A R H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.904 107.4 46.9 -64.1 -40.6 -22.4 56.8 43.4 304 310 A M H < S+ 0 0 2 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.774 116.6 44.2 -73.3 -26.8 -21.1 53.2 43.8 305 311 A Q H >< S+ 0 0 27 -4,-1.4 3,-2.5 1,-0.1 4,-0.3 0.755 92.1 83.9 -83.2 -27.1 -22.7 52.0 40.6 306 312 A A G >< S+ 0 0 2 -4,-2.2 3,-1.9 1,-0.3 4,-0.4 0.742 74.6 70.0 -51.6 -32.5 -21.6 55.0 38.5 307 313 A P G > S+ 0 0 0 0, 0.0 3,-1.5 0, 0.0 4,-0.5 0.773 84.9 72.8 -58.9 -21.6 -18.1 53.6 37.7 308 314 A R G X> S+ 0 0 20 -3,-2.5 4,-3.0 1,-0.3 3,-1.0 0.796 81.5 69.9 -62.4 -23.2 -19.9 51.1 35.5 309 315 A T G <4 S+ 0 0 2 -3,-1.9 22,-2.0 -4,-0.3 -1,-0.3 0.779 92.1 61.5 -63.2 -24.9 -20.6 53.9 33.0 310 316 A L G <4 S- 0 0 0 -3,-1.5 22,-1.9 -4,-0.4 -1,-0.2 0.844 129.9 -5.1 -66.1 -33.3 -16.8 53.8 32.3 311 317 A W T <4 S+ 0 0 84 -3,-1.0 -2,-0.2 -4,-0.5 -3,-0.1 0.617 99.9 99.2-134.4 -25.5 -16.8 50.1 31.1 312 318 A D >< - 0 0 6 -4,-3.0 3,-1.4 1,-0.2 -1,-0.1 -0.704 42.6-165.9 -94.1 109.8 -20.1 48.2 31.3 313 319 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 16,-0.1 0.716 91.6 55.5 -58.9 -19.3 -22.2 47.9 28.1 314 320 A T T 3 S+ 0 0 104 -6,-0.1 2,-0.5 2,-0.0 -5,-0.1 0.607 87.5 93.3 -90.7 -12.5 -25.1 46.7 30.3 315 321 A Y < - 0 0 48 -3,-1.4 2,-0.6 -7,-0.2 -3,-0.0 -0.720 47.5-175.6 -94.0 129.4 -25.3 49.6 32.7 316 322 A K - 0 0 138 -2,-0.5 -7,-0.0 14,-0.0 -2,-0.0 -0.923 13.9-159.4-120.7 104.0 -27.6 52.7 32.1 317 323 A E - 0 0 9 -2,-0.6 2,-1.1 -11,-0.1 -34,-0.0 -0.270 29.5-102.1 -74.8 171.8 -27.1 55.4 34.7 318 324 A D S S+ 0 0 115 -34,-0.4 -34,-2.2 4,-0.1 2,-0.3 -0.791 78.0 107.1 -94.9 97.7 -29.7 58.1 35.4 319 325 A S S > S- 0 0 7 -2,-1.1 4,-2.6 -36,-0.2 5,-0.2 -0.970 80.6-107.2-161.6 163.6 -28.2 61.1 33.6 320 326 A W H > S+ 0 0 101 -2,-0.3 4,-2.3 1,-0.2 5,-0.3 0.795 118.7 58.6 -66.5 -28.0 -28.8 63.3 30.5 321 327 A I H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.953 111.6 38.6 -64.4 -48.9 -25.8 61.6 28.9 322 328 A A H > S+ 0 0 2 2,-0.2 4,-0.5 1,-0.2 -2,-0.2 0.873 117.5 52.4 -68.0 -35.0 -27.3 58.1 29.2 323 329 A Q H < S+ 0 0 114 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.932 128.7 14.8 -67.2 -44.3 -30.8 59.5 28.3 324 330 A W H < S+ 0 0 185 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.516 134.8 35.2-111.6 -7.9 -29.9 61.2 25.1 325 331 A N H >< + 0 0 3 -4,-2.2 3,-2.3 -5,-0.3 4,-0.2 -0.064 63.3 136.7-140.4 34.8 -26.4 59.9 24.2 326 332 A S G >< + 0 0 59 -4,-0.5 3,-1.8 1,-0.3 -4,-0.1 0.730 64.2 73.2 -65.8 -17.8 -26.3 56.3 25.2 327 333 A E G 3 S+ 0 0 125 1,-0.3 -1,-0.3 -3,-0.1 -5,-0.1 0.694 94.4 54.6 -69.9 -13.0 -24.6 55.3 22.0 328 334 A F G < S+ 0 0 12 -3,-2.3 -1,-0.3 -7,-0.2 6,-0.2 0.362 94.6 128.6 -98.5 7.0 -21.4 56.9 23.3 329 335 A L < + 0 0 31 -3,-1.8 2,-0.2 -4,-0.2 -19,-0.1 -0.878 42.9 50.0-115.7 147.0 -21.5 54.8 26.5 330 336 A P S > S- 0 0 21 0, 0.0 4,-1.4 0, 0.0 -20,-0.2 0.483 82.5-154.2 -71.1 149.5 -19.6 53.1 28.1 331 337 A I H > S+ 0 0 1 -22,-2.0 4,-2.5 2,-0.2 5,-0.2 0.814 78.1 55.0 -78.7 -34.2 -17.2 55.9 27.8 332 338 A L H > S+ 0 0 4 -22,-1.9 4,-2.6 -23,-0.2 5,-0.2 0.956 111.4 43.5 -70.0 -43.9 -13.7 54.4 28.1 333 339 A P H > S+ 0 0 53 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.908 114.4 52.4 -66.8 -31.7 -14.1 51.9 25.3 334 340 A R H X S+ 0 0 30 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.886 112.0 44.8 -67.7 -42.3 -15.8 54.6 23.1 335 341 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.912 113.8 49.8 -63.1 -44.3 -12.9 57.1 23.7 336 342 A K H X S+ 0 0 69 -4,-2.6 4,-2.8 -5,-0.2 5,-0.2 0.896 107.6 54.4 -64.4 -38.6 -10.4 54.4 23.0 337 343 A Q H X S+ 0 0 112 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.925 111.9 44.9 -56.8 -48.9 -12.1 53.4 19.8 338 344 A S H X S+ 0 0 2 -4,-1.9 4,-3.1 2,-0.2 5,-0.4 0.909 114.1 47.3 -61.1 -48.0 -12.0 56.9 18.5 339 345 A V H X S+ 0 0 2 -4,-2.5 4,-2.1 1,-0.2 7,-0.3 0.944 112.5 49.5 -63.6 -44.6 -8.3 57.6 19.5 340 346 A D H < S+ 0 0 73 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.899 119.0 38.9 -66.3 -36.4 -7.2 54.3 18.0 341 347 A K H < S+ 0 0 135 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.917 122.6 35.3 -76.3 -50.5 -9.0 55.0 14.7 342 348 A Y H < S+ 0 0 40 -4,-3.1 -81,-0.2 1,-0.2 -3,-0.2 0.678 136.6 12.7 -90.2 -17.8 -8.5 58.7 14.2 343 349 A Y S >< S- 0 0 16 -4,-2.1 3,-1.9 -5,-0.4 -1,-0.2 -0.462 84.6-149.3-150.5 75.8 -4.9 59.2 15.6 344 350 A P T 3 S+ 0 0 61 0, 0.0 -4,-0.1 0, 0.0 3,-0.1 -0.087 78.6 23.1 -49.8 135.0 -3.4 55.8 16.1 345 351 A G T 3 S+ 0 0 60 1,-0.4 2,-0.2 -5,-0.0 -5,-0.1 0.305 85.3 132.1 95.5 -12.8 -0.9 55.5 19.0 346 352 A T < - 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