==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSYLTRANSFERASE 08-MAY-98 2CXG . COMPND 2 MOLECULE: CYCLODEXTRIN GLYCOSYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CIRCULANS; . AUTHOR B.V.STROKOPYTOV,J.C.M.UITDEHAAG,R.RUITERKAMP,B.W.DIJKSTRA . 686 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 452 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 123 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 64 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 2 2 0 0 0 3 0 1 2 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 3 1 4 0 1 0 0 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 . 6 3 6 5 2 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 . 3 2 3 2 1 1 0 0 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 1 A A 0 0 52 0, 0.0 544,-0.1 0, 0.0 542,-0.0 0.000 360.0 360.0 360.0 141.9 44.2 65.0 16.1 2 2 A P > - 0 0 57 0, 0.0 3,-1.6 0, 0.0 6,-0.1 -0.033 360.0-110.0 -50.6 155.2 45.5 68.4 14.9 3 3 A D T 3 S+ 0 0 2 1,-0.3 11,-0.2 516,-0.2 8,-0.1 0.684 118.8 60.0 -60.1 -19.1 47.4 70.6 17.3 4 4 A T T 3 S+ 0 0 40 395,-0.1 -1,-0.3 3,-0.0 396,-0.0 0.634 78.0 118.3 -85.3 -18.6 44.4 72.9 17.1 5 5 A S S X S- 0 0 27 -3,-1.6 3,-1.6 1,-0.1 0, 0.0 -0.102 72.9-123.6 -52.5 148.3 41.9 70.3 18.5 6 6 A V T 3 S+ 0 0 23 1,-0.3 -1,-0.1 120,-0.1 -3,-0.0 0.686 107.8 69.4 -66.3 -19.3 40.0 71.1 21.7 7 7 A S T 3 + 0 0 75 1,-0.1 2,-2.1 124,-0.1 -1,-0.3 0.581 68.7 105.8 -77.0 -9.2 41.4 67.8 23.1 8 8 A N X + 0 0 3 -3,-1.6 3,-1.2 1,-0.2 -1,-0.1 -0.480 37.9 166.6 -75.1 79.2 44.9 69.2 23.2 9 9 A K T 3 S+ 0 0 55 -2,-2.1 244,-2.5 1,-0.2 -1,-0.2 0.278 71.8 61.6 -76.1 11.7 45.2 69.7 27.0 10 10 A Q T 3 S+ 0 0 19 242,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.537 100.4 50.6-112.4 -12.3 48.9 70.2 26.5 11 11 A N < + 0 0 0 -3,-1.2 -1,-0.2 -8,-0.1 -3,-0.1 -0.988 40.4 160.9-135.5 127.6 48.9 73.2 24.2 12 12 A F > + 0 0 0 -2,-0.4 3,-1.3 -3,-0.1 5,-0.1 0.295 53.4 100.8-123.2 5.9 47.2 76.6 24.7 13 13 A S T 3 S+ 0 0 0 1,-0.3 -1,-0.1 342,-0.1 341,-0.0 0.715 86.4 48.0 -65.5 -20.8 49.3 78.7 22.3 14 14 A T T 3 S+ 0 0 3 -11,-0.2 -1,-0.3 341,-0.1 2,-0.2 0.427 103.7 83.2 -98.2 -1.9 46.6 78.4 19.6 15 15 A D < - 0 0 1 -3,-1.3 2,-0.5 390,-0.1 56,-0.1 -0.513 67.8-137.7-101.0 170.0 43.8 79.3 22.0 16 16 A V - 0 0 1 -2,-0.2 56,-1.7 54,-0.2 57,-1.2 -0.965 22.4-145.7-129.9 109.4 42.2 82.4 23.5 17 17 A I E -ab 73 357A 0 339,-2.6 341,-2.7 -2,-0.5 2,-0.5 -0.535 5.8-158.6 -78.8 141.4 41.4 82.3 27.1 18 18 A Y E -ab 74 358A 0 55,-1.7 57,-1.8 339,-0.2 2,-0.6 -0.954 13.7-144.9-121.6 103.8 38.4 84.1 28.5 19 19 A Q E -ab 75 359A 7 339,-2.0 341,-3.0 -2,-0.5 2,-0.5 -0.640 20.3-168.0 -77.0 118.5 38.8 84.8 32.3 20 20 A I E -a 76 0A 1 55,-3.1 2,-1.3 -2,-0.6 57,-0.6 -0.921 25.3-151.9-114.3 130.3 35.4 84.5 34.0 21 21 A F > - 0 0 3 -2,-0.5 3,-2.0 1,-0.2 4,-0.4 -0.805 24.4-152.4 -94.7 86.4 34.4 85.6 37.5 22 22 A T G >> S+ 0 0 0 -2,-1.3 3,-1.2 1,-0.3 4,-0.7 0.745 88.6 51.9 -27.6 -52.1 31.7 83.0 37.8 23 23 A D G 34 S+ 0 0 4 74,-0.4 29,-2.0 1,-0.3 -1,-0.3 0.853 112.7 44.3 -60.9 -39.0 29.6 85.0 40.2 24 24 A R G <4 S+ 0 0 0 -3,-2.0 354,-2.0 27,-0.1 -1,-0.3 0.286 104.5 68.6 -92.3 10.1 29.6 88.1 38.1 25 25 A F T <4 S- 0 0 5 -3,-1.2 2,-0.3 -4,-0.4 353,-0.1 0.928 106.3 -30.3 -90.4 -77.4 28.9 86.4 34.8 26 26 A S < - 0 0 27 -4,-0.7 27,-2.2 27,-0.2 2,-1.2 -0.951 40.1-138.3-155.3 132.0 25.4 84.9 34.5 27 27 A D + 0 0 51 -2,-0.3 25,-0.2 25,-0.3 27,-0.1 -0.723 31.7 162.1 -91.2 91.1 22.9 83.4 36.9 28 28 A G S S+ 0 0 25 -2,-1.2 -1,-0.2 1,-0.3 24,-0.1 0.582 72.4 35.9 -85.5 -12.3 21.5 80.4 35.0 29 29 A N > + 0 0 49 22,-0.3 3,-1.0 -3,-0.1 -1,-0.3 -0.830 56.5 179.7-146.0 102.3 20.1 78.8 38.1 30 30 A P G > S+ 0 0 88 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.664 74.9 79.0 -76.8 -15.1 18.6 80.9 40.9 31 31 A A G 3 S+ 0 0 94 1,-0.3 -2,-0.0 0, 0.0 0, 0.0 0.690 95.4 48.6 -65.7 -17.6 17.7 77.9 43.0 32 32 A N G < S+ 0 0 30 -3,-1.0 -1,-0.3 79,-0.1 19,-0.1 0.327 82.7 124.8-103.4 5.0 21.4 77.8 44.1 33 33 A N < - 0 0 29 -3,-1.6 6,-0.1 1,-0.1 79,-0.0 -0.419 64.7-117.1 -66.0 136.6 21.6 81.5 44.9 34 34 A P - 0 0 29 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.078 32.3-137.4 -64.7 175.3 22.7 82.1 48.5 35 35 A T > + 0 0 122 4,-0.1 3,-0.6 5,-0.0 2,-0.2 -0.932 48.5 12.3-138.4 162.1 20.4 83.9 50.9 36 36 A G G > S- 0 0 63 -2,-0.3 3,-1.3 1,-0.2 0, 0.0 -0.539 119.8 -8.9 82.6-143.3 20.4 86.5 53.6 37 37 A A G 3 S+ 0 0 62 1,-0.3 -1,-0.2 -2,-0.2 3,-0.0 0.311 132.5 62.1 -75.1 8.2 23.2 89.0 54.2 38 38 A A G < S+ 0 0 12 -3,-0.6 11,-2.6 10,-0.1 2,-0.3 0.529 95.7 71.5-107.4 -13.4 25.3 87.0 51.8 39 39 A F B < +g 49 0B 52 -3,-1.3 2,-0.2 9,-0.2 11,-0.2 -0.804 42.9 166.7-112.5 151.3 23.2 87.6 48.8 40 40 A D > - 0 0 30 9,-1.5 3,-1.0 -2,-0.3 8,-0.1 -0.636 11.2-172.0-161.8 92.5 22.4 90.5 46.6 41 41 A G T 3 S+ 0 0 37 1,-0.3 9,-0.1 -2,-0.2 -1,-0.0 0.632 87.3 58.4 -62.3 -18.8 20.6 89.9 43.3 42 42 A T T 3 S- 0 0 92 3,-0.0 -1,-0.3 0, 0.0 8,-0.1 0.763 97.1-139.8 -83.0 -27.1 21.2 93.5 42.2 43 43 A a < + 0 0 14 -3,-1.0 334,-0.3 6,-0.2 3,-0.1 0.933 62.9 125.3 66.7 48.8 24.9 93.3 42.4 44 44 A T + 0 0 112 1,-0.2 2,-1.3 332,-0.1 6,-0.0 0.721 64.2 64.6-100.4 -35.3 25.5 96.7 43.9 45 45 A N S > S- 0 0 58 1,-0.2 3,-2.1 4,-0.1 -1,-0.2 -0.762 72.7-168.1 -91.8 89.5 27.3 95.3 46.9 46 46 A L T 3 S+ 0 0 24 -2,-1.3 -1,-0.2 1,-0.3 4,-0.1 0.495 79.6 64.8 -59.5 -6.3 30.3 93.9 45.0 47 47 A R T 3 S+ 0 0 76 46,-0.1 48,-1.7 2,-0.1 -1,-0.3 0.359 95.2 70.0-100.2 4.6 31.5 92.0 48.1 48 48 A L S < S- 0 0 13 -3,-2.1 2,-0.3 46,-0.2 -9,-0.2 -0.507 97.7 -78.6-108.2-179.1 28.4 89.8 48.2 49 49 A Y B -g 39 0B 20 -11,-2.6 -9,-1.5 -2,-0.2 -6,-0.2 -0.617 34.0-170.2 -82.1 141.1 27.2 87.0 46.0 50 50 A a - 0 0 2 -2,-0.3 -1,-0.1 -11,-0.2 -23,-0.1 0.583 47.1-103.4-107.8 -13.9 25.6 88.1 42.8 51 51 A G + 0 0 1 1,-0.3 -22,-0.3 -19,-0.1 -23,-0.1 0.152 63.4 154.0 113.8 -18.1 24.2 84.8 41.6 52 52 A G + 0 0 3 -29,-2.0 -1,-0.3 -25,-0.2 2,-0.3 -0.072 19.3 163.7 -45.3 137.4 26.7 83.9 38.9 53 53 A D > - 0 0 0 -27,-2.2 4,-1.7 -31,-0.2 -27,-0.2 -0.933 54.1 -96.7-152.5 175.2 27.0 80.1 38.3 54 54 A W H > S+ 0 0 0 58,-2.2 4,-2.4 -2,-0.3 5,-0.1 0.851 120.2 58.9 -63.3 -37.0 28.1 77.2 36.0 55 55 A Q H > S+ 0 0 55 57,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.905 104.1 51.8 -58.5 -41.7 24.6 77.0 34.6 56 56 A G H > S+ 0 0 0 -30,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.924 106.9 52.3 -60.3 -47.3 25.0 80.6 33.5 57 57 A I H X S+ 0 0 0 -4,-1.7 4,-2.4 -31,-0.3 5,-0.2 0.920 107.3 53.2 -55.7 -45.6 28.2 79.9 31.8 58 58 A I H X S+ 0 0 14 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.923 106.9 51.5 -56.2 -47.9 26.6 77.0 29.9 59 59 A N H X S+ 0 0 65 -4,-2.1 4,-2.1 1,-0.2 3,-0.3 0.907 111.3 47.0 -56.8 -44.8 23.8 79.2 28.6 60 60 A K H <>S+ 0 0 18 -4,-2.1 5,-1.1 1,-0.3 6,-0.9 0.857 110.8 51.7 -67.0 -33.9 26.3 81.8 27.3 61 61 A I H <5S+ 0 0 0 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.734 114.6 46.9 -72.2 -20.0 28.3 79.0 25.7 62 62 A N H <5S+ 0 0 88 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.747 106.5 51.3 -94.5 -28.8 25.1 77.9 24.2 63 63 A D T <5S- 0 0 101 -4,-2.1 -2,-0.1 -5,-0.1 -1,-0.1 0.440 114.8-109.0 -89.9 1.8 23.6 81.2 22.8 64 64 A G T >5S+ 0 0 20 -4,-0.5 4,-2.1 -5,-0.2 5,-0.2 0.519 78.5 129.9 88.3 9.0 26.9 82.0 21.0 65 65 A Y H >>>S+ 0 0 0 -6,-0.9 5,-1.4 2,-0.2 4,-1.2 0.926 120.5 49.9 -81.3 -50.3 31.6 83.2 23.6 67 67 A T H 345S+ 0 0 55 -7,-0.3 3,-0.3 1,-0.3 -2,-0.2 0.867 104.6 61.6 -57.2 -36.7 31.9 81.2 20.4 68 68 A G H 3<5S+ 0 0 30 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.831 103.2 50.4 -59.0 -33.9 30.9 84.4 18.4 69 69 A M H <<5S- 0 0 0 -3,-0.9 326,-0.3 -4,-0.5 -1,-0.2 0.795 116.9-111.1 -74.5 -33.2 34.0 86.1 19.7 70 70 A G T <5 + 0 0 17 -4,-1.2 -3,-0.2 -3,-0.3 -54,-0.2 0.437 61.8 157.1 110.4 4.8 36.4 83.3 18.7 71 71 A V < + 0 0 5 -5,-1.4 -1,-0.3 1,-0.1 -54,-0.1 -0.335 17.7 176.3 -61.7 140.3 37.1 82.4 22.3 72 72 A T + 0 0 22 -56,-1.7 59,-2.3 1,-0.3 2,-0.3 0.229 61.0 40.5-132.7 11.4 38.3 78.8 22.7 73 73 A A E -ac 17 131A 0 -57,-1.2 -55,-1.7 57,-0.3 2,-0.4 -0.951 59.0-157.9-161.7 140.5 39.1 78.5 26.3 74 74 A I E -ac 18 132A 0 57,-3.0 59,-2.7 -2,-0.3 2,-0.7 -0.983 5.2-156.8-128.1 131.3 37.6 79.7 29.6 75 75 A W E -ac 19 133A 8 -57,-1.8 -55,-3.1 -2,-0.4 2,-0.2 -0.929 22.4-168.7-106.8 114.5 39.2 80.1 32.9 76 76 A I E -ac 20 134A 0 57,-2.2 59,-1.7 -2,-0.7 -55,-0.1 -0.658 26.8 -89.2-104.0 159.9 36.7 79.9 35.8 77 77 A S - 0 0 4 -57,-0.6 -1,-0.1 -2,-0.2 22,-0.1 -0.113 68.3 -64.1 -60.0 159.8 36.9 80.8 39.5 78 78 A Q - 0 0 0 20,-0.4 -1,-0.2 1,-0.2 58,-0.1 -0.261 47.0-154.8 -51.1 121.9 38.0 78.1 42.0 79 79 A P + 0 0 0 0, 0.0 30,-2.3 0, 0.0 -1,-0.2 0.743 57.9 100.7 -72.9 -28.9 35.4 75.3 41.8 80 80 A V E S-H 108 0C 0 28,-0.3 28,-0.3 1,-0.2 2,-0.3 -0.003 85.6 -78.3 -61.1 164.2 35.9 73.9 45.3 81 81 A E E -H 104 0C 13 26,-2.0 22,-3.1 23,-1.4 23,-1.8 -0.469 49.4-166.3 -68.1 121.8 33.9 74.5 48.5 82 82 A N E -H 102 0C 2 -2,-0.3 20,-0.2 20,-0.3 60,-0.1 -0.534 32.5 -75.7-102.3 170.8 34.6 77.9 50.1 83 83 A I - 0 0 4 18,-1.6 13,-0.4 -2,-0.2 -1,-0.2 -0.212 29.4-152.3 -64.8 157.4 33.7 79.1 53.6 84 84 A Y + 0 0 116 11,-0.1 -1,-0.1 -3,-0.1 12,-0.1 0.707 58.6 109.9-101.6 -28.8 30.1 80.2 54.3 85 85 A S - 0 0 32 1,-0.1 2,-0.9 10,-0.1 11,-0.2 -0.179 68.3-130.0 -52.5 138.0 30.8 82.7 57.0 86 86 A I - 0 0 65 9,-0.1 9,-0.2 66,-0.1 66,-0.1 -0.814 28.2-148.8 -93.1 101.6 30.2 86.3 56.1 87 87 A I E -K 94 0D 4 7,-1.4 7,-3.5 -2,-0.9 2,-0.6 -0.391 1.7-144.3 -73.2 151.2 33.3 88.1 57.3 88 88 A N E -K 93 0D 82 5,-0.2 2,-1.1 -2,-0.1 5,-0.2 -0.878 14.0-175.8-121.0 101.2 33.3 91.7 58.5 89 89 A Y S S- 0 0 68 3,-2.4 3,-0.4 -2,-0.6 -2,-0.0 -0.736 77.6 -35.5 -98.4 89.7 36.2 93.8 57.6 90 90 A S S S- 0 0 113 -2,-1.1 -1,-0.2 1,-0.2 3,-0.1 0.982 124.8 -36.7 61.2 66.1 35.5 97.1 59.4 91 91 A G S S+ 0 0 70 -3,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.361 118.0 111.1 73.6 -5.3 31.8 97.4 59.1 92 92 A V - 0 0 62 -3,-0.4 -3,-2.4 -45,-0.0 2,-0.4 -0.899 63.7-136.6-109.5 126.1 31.9 95.9 55.6 93 93 A N E -K 88 0D 56 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.2 -0.643 23.4-173.0 -81.9 125.6 30.5 92.5 54.9 94 94 A N E -K 87 0D 19 -7,-3.5 -7,-1.4 -2,-0.4 2,-0.3 -0.932 3.6-170.7-121.9 144.3 32.6 90.2 52.7 95 95 A T - 0 0 4 -48,-1.7 3,-0.5 -2,-0.4 2,-0.3 -0.826 37.3-107.7-127.9 166.1 31.9 86.8 51.2 96 96 A A S > S+ 0 0 2 -13,-0.4 3,-1.0 -2,-0.3 5,-0.2 -0.080 70.4 129.6 -85.7 35.7 33.8 84.1 49.3 97 97 A Y T 3 + 0 0 6 -2,-0.3 -74,-0.4 1,-0.3 -1,-0.2 0.782 69.6 59.6 -58.9 -28.2 32.2 85.0 46.0 98 98 A H T 3 S- 0 0 18 -3,-0.5 -20,-0.4 -51,-0.1 -1,-0.3 0.800 103.3-134.6 -71.0 -31.3 35.6 85.1 44.5 99 99 A G S < S+ 0 0 0 -3,-1.0 -19,-0.1 -22,-0.1 -2,-0.1 0.461 71.8 116.6 90.4 4.2 36.3 81.5 45.5 100 100 A Y + 0 0 22 1,-0.2 2,-0.5 2,-0.1 40,-0.1 0.311 55.0 82.8 -86.9 8.5 39.8 82.0 46.9 101 101 A W S S- 0 0 26 -5,-0.2 -18,-1.6 -23,-0.1 41,-0.2 -0.630 72.6-161.6-113.5 70.2 38.8 81.0 50.4 102 102 A A E +H 82 0C 0 39,-0.6 -20,-0.3 -2,-0.5 3,-0.1 -0.198 26.2 164.0 -57.8 138.6 39.0 77.2 50.2 103 103 A R E S+ 0 0 41 -22,-3.1 55,-2.9 1,-0.2 2,-0.3 0.652 76.9 7.8-119.2 -44.7 37.2 75.0 52.8 104 104 A D E > -Hi 81 158C 0 -23,-1.8 -23,-1.4 53,-0.2 3,-1.4 -0.884 55.1-164.5-148.8 108.7 37.2 71.6 51.2 105 105 A F E 3 S+ 0 0 0 53,-0.5 54,-0.1 -2,-0.3 -25,-0.1 0.493 89.7 62.5 -72.2 -4.7 39.2 70.9 48.0 106 106 A K E 3 S+ 0 0 31 52,-0.3 2,-0.3 -25,-0.1 -1,-0.2 0.401 102.4 55.6-100.9 1.6 37.2 67.7 47.4 107 107 A K E < S- 0 0 75 -3,-1.4 -26,-2.0 -26,-0.1 -3,-0.2 -0.886 78.5-115.5-132.0 161.9 33.9 69.4 47.1 108 108 A T E -H 80 0C 18 -28,-0.3 -28,-0.3 -2,-0.3 -27,-0.2 -0.498 32.8 -98.8 -94.6 165.7 32.3 72.1 45.0 109 109 A N >> - 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0 0 81 -2,-0.6 -3,-0.0 -3,-0.1 -5,-0.0 -0.901 7.4-172.3-130.8 103.8 62.0 92.2 36.6 266 266 A S > - 0 0 13 -2,-0.5 4,-1.0 1,-0.1 -2,-0.0 -0.818 21.8-163.9-102.0 134.0 62.7 89.2 38.8 267 267 A P H > S+ 0 0 98 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.774 95.3 62.0 -78.8 -28.4 65.3 86.5 38.0 268 268 A E H > S+ 0 0 82 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.813 102.9 51.8 -64.2 -31.6 63.6 84.3 40.5 269 269 A N H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.1 -1,-0.2 0.865 108.2 50.3 -72.5 -39.7 60.6 84.5 38.4 270 270 A H H X S+ 0 0 19 -4,-1.0 4,-1.6 1,-0.2 45,-0.2 0.937 110.6 48.2 -64.9 -49.6 62.5 83.5 35.2 271 271 A K H X S+ 0 0 111 -4,-2.4 4,-1.9 2,-0.2 5,-0.5 0.850 108.9 55.5 -60.4 -36.7 64.0 80.4 36.9 272 272 A F H >X S+ 0 0 7 -4,-1.3 4,-3.0 1,-0.2 3,-0.6 0.977 108.5 46.1 -60.0 -55.6 60.7 79.4 38.2 273 273 A A H 3< S+ 0 0 4 -4,-2.0 4,-0.3 1,-0.2 -1,-0.2 0.778 116.5 47.1 -57.0 -31.2 59.1 79.3 34.8 274 274 A N H 3< S+ 0 0 39 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.729 128.7 17.8 -86.1 -25.5 62.0 77.5 33.3 275 275 A E H << S+ 0 0 96 -4,-1.9 -3,-0.2 -3,-0.6 -2,-0.2 0.712 103.8 78.1-117.0 -32.6 62.4 74.8 36.0 276 276 A S S < S- 0 0 6 -4,-3.0 -33,-0.2 -5,-0.5 -3,-0.1 0.775 96.9-121.0 -50.7 -33.6 59.2 74.5 38.0 277 277 A G S S+ 0 0 20 1,-0.4 230,-0.4 -5,-0.4 2,-0.3 0.362 84.8 83.0 102.7 -3.5 57.5 72.6 35.2 278 278 A M S S- 0 0 7 -6,-0.4 -1,-0.4 229,-0.1 -23,-0.2 -0.900 71.0-129.6-128.9 157.9 54.8 75.2 34.8 279 279 A S E -f 255 0A 8 -25,-2.2 -23,-2.7 -2,-0.3 2,-0.3 -0.298 24.1-128.5 -96.2-175.0 54.5 78.5 33.0 280 280 A L E -f 256 0A 1 -25,-0.3 41,-1.6 -2,-0.1 2,-0.3 -0.958 20.7 -95.4-139.9 161.0 53.4 81.9 34.3 281 281 A L B -o 321 0H 5 -25,-2.1 2,-1.9 -2,-0.3 -23,-0.3 -0.533 46.7-117.1 -70.2 128.9 51.1 84.8 33.7 282 282 A D > + 0 0 0 39,-2.9 4,-2.4 -2,-0.3 41,-0.5 -0.487 51.1 155.8 -74.3 79.6 53.0 87.5 31.8 283 283 A F H > S+ 0 0 1 -2,-1.9 4,-3.0 -25,-0.2 5,-0.3 0.822 74.8 59.9 -70.5 -32.3 53.0 90.3 34.3 284 284 A R H > S+ 0 0 33 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.933 109.9 41.1 -57.0 -49.8 56.1 91.6 32.7 285 285 A F H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.931 115.1 51.1 -63.2 -52.1 54.2 91.9 29.4 286 286 A A H X S+ 0 0 0 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.880 110.2 47.8 -56.6 -47.5 51.0 93.3 31.1 287 287 A Q H X S+ 0 0 23 -4,-3.0 4,-1.9 2,-0.2 3,-0.2 0.914 114.5 45.2 -63.8 -45.1 52.7 96.0 33.0 288 288 A K H X S+ 0 0 29 -4,-1.7 4,-2.3 -5,-0.3 -2,-0.2 0.897 109.1 56.3 -65.4 -40.4 54.7 97.3 30.1 289 289 A V H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 5,-0.5 0.782 108.3 50.2 -61.1 -28.4 51.7 97.1 27.8 290 290 A R H X>S+ 0 0 14 -4,-1.2 5,-2.5 -3,-0.2 4,-1.5 0.885 108.1 49.2 -78.4 -41.8 49.9 99.4 30.3 291 291 A Q H <>S+ 0 0 8 -4,-1.9 6,-2.0 3,-0.2 7,-0.9 0.892 118.4 42.2 -63.4 -39.2 52.6 102.0 30.5 292 292 A V H <5S+ 0 0 0 -4,-2.3 -2,-0.2 4,-0.2 -3,-0.2 0.943 131.5 17.4 -73.9 -53.7 52.8 102.1 26.7 293 293 A F H <5S+ 0 0 3 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.721 133.9 33.4 -93.9 -26.9 49.1 102.0 25.6 294 294 A R T <5S+ 0 0 39 -4,-1.5 -3,-0.2 -5,-0.5 -4,-0.1 0.917 129.7 14.8 -94.3 -73.9 47.4 103.0 28.9 295 295 A D T > - 0 0 42 -2,-0.3 3,-1.8 -3,-0.1 4,-1.2 -0.595 40.6 -75.4-121.6-175.2 57.1 104.3 24.6 300 300 A M H 3> S+ 0 0 0 116,-2.1 4,-2.4 1,-0.3 5,-0.2 0.797 124.3 61.2 -49.2 -37.6 57.5 101.8 21.8 301 301 A Y H 3> S+ 0 0 115 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.867 104.4 50.0 -61.7 -32.0 61.2 101.4 22.5 302 302 A G H <> S+ 0 0 11 -3,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.802 108.6 52.4 -73.7 -30.5 60.2 100.1 25.9 303 303 A L H X S+ 0 0 0 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.894 109.5 48.8 -70.9 -40.5 57.8 97.7 24.3 304 304 A K H X S+ 0 0 53 -4,-2.4 4,-2.4 1,-0.2 5,-0.3 0.882 108.7 53.2 -66.5 -40.2 60.5 96.4 22.0 305 305 A A H X S+ 0 0 58 -4,-1.8 4,-2.7 -5,-0.2 5,-0.2 0.898 108.1 50.8 -62.2 -41.4 62.9 95.9 24.9 306 306 A M H X S+ 0 0 9 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.946 111.2 47.4 -61.1 -50.5 60.3 93.9 26.8 307 307 A L H X S+ 0 0 11 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.962 116.2 42.3 -55.3 -58.5 59.6 91.6 23.9 308 308 A E H X S+ 0 0 102 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.924 116.3 49.0 -56.4 -49.3 63.2 90.9 23.1 309 309 A G H >X S+ 0 0 21 -4,-2.7 4,-2.0 -5,-0.3 3,-1.7 0.955 110.5 48.9 -56.5 -55.9 64.2 90.5 26.7 310 310 A S H 3X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.3 -1,-0.2 0.901 105.4 58.5 -51.4 -46.3 61.5 88.1 27.6 311 311 A A H 3< S+ 0 0 60 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.718 112.6 41.7 -57.9 -21.5 62.3 86.0 24.6 312 312 A A H << S+ 0 0 80 -3,-1.7 -1,-0.2 -4,-0.7 -2,-0.2 0.746 116.1 47.6 -95.4 -30.4 65.7 85.6 26.0 313 313 A D H < S+ 0 0 66 -4,-2.0 2,-0.5 -5,-0.1 -2,-0.2 0.877 103.4 61.7 -81.2 -40.7 64.7 85.2 29.6 314 314 A Y >< - 0 0 8 -4,-3.0 3,-0.7 -5,-0.2 4,-0.1 -0.758 67.1-151.9 -91.9 130.3 62.0 82.5 29.3 315 315 A A T 3 S+ 0 0 50 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.863 100.6 28.2 -64.5 -33.3 63.1 79.2 27.8 316 316 A Q T > + 0 0 18 1,-0.1 3,-2.0 -3,-0.1 4,-0.3 -0.626 68.4 165.3-129.8 73.0 59.5 78.9 26.5 317 317 A V G X S+ 0 0 14 -3,-0.7 3,-1.1 1,-0.3 -1,-0.1 0.757 74.0 66.6 -58.6 -26.6 58.1 82.4 26.0 318 318 A D G 3 S+ 0 0 37 1,-0.2 -1,-0.3 -3,-0.1 36,-0.2 0.519 94.4 58.4 -75.7 -4.6 55.3 81.0 24.0 319 319 A D G < S+ 0 0 10 -3,-2.0 -1,-0.2 2,-0.1 2,-0.2 0.533 81.0 108.7 -99.5 -9.5 53.9 79.3 27.0 320 320 A Q S < S- 0 0 2 -3,-1.1 35,-1.8 -4,-0.3 2,-0.9 -0.487 70.6-127.9 -72.8 133.5 53.5 82.5 29.0 321 321 A V E -op 281 355H 0 -41,-1.6 -39,-2.9 33,-0.2 2,-0.1 -0.728 27.3-155.1 -88.3 107.2 49.9 83.7 29.5 322 322 A T E + p 0 356H 0 -2,-0.9 35,-1.5 33,-0.5 2,-0.3 -0.420 21.2 156.3 -83.2 155.5 49.6 87.3 28.4 323 323 A F - 0 0 6 -41,-0.5 -34,-0.2 33,-0.2 35,-0.1 -0.974 38.7-146.9-166.4 167.5 47.0 89.9 29.6 324 324 A I S S- 0 0 9 1,-0.4 2,-0.3 33,-0.4 34,-0.1 0.504 83.9 -3.3-119.4 -16.0 46.3 93.6 29.9 325 325 A D - 0 0 7 6,-0.1 -1,-0.4 7,-0.0 34,-0.3 -0.968 61.0-178.5-167.0 167.5 44.3 93.6 33.1 326 326 A N > - 0 0 5 -2,-0.3 3,-2.0 3,-0.2 -3,-0.0 -0.953 50.5 -73.9-162.7 178.7 42.7 91.2 35.7 327 327 A H T 3 S+ 0 0 0 -2,-0.3 47,-0.2 1,-0.3 44,-0.1 0.562 123.8 56.3 -59.9 -10.8 40.7 90.9 38.8 328 328 A D T 3 S+ 0 0 57 42,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.378 106.5 46.6-105.7 3.4 43.6 92.2 40.8 329 329 A M S < S- 0 0 16 -3,-2.0 -3,-0.2 40,-0.1 3,-0.1 -0.932 96.0 -73.8-141.5 164.7 44.2 95.5 39.1 330 330 A E - 0 0 89 -2,-0.3 39,-0.2 1,-0.1 -4,-0.2 -0.269 62.8 -95.2 -56.0 138.9 42.3 98.5 37.8 331 331 A R - 0 0 2 37,-2.5 37,-0.3 38,-0.4 -1,-0.1 -0.334 30.0-125.7 -59.7 132.7 40.4 97.8 34.6 332 332 A F S S+ 0 0 6 -3,-0.1 2,-0.6 35,-0.1 -1,-0.1 0.822 92.5 75.4 -48.1 -37.8 42.4 98.8 31.6 333 333 A H B S-q 367 0I 15 33,-0.5 35,-0.5 9,-0.1 2,-0.4 -0.718 71.3-153.8 -89.0 123.1 39.6 101.0 30.3 334 334 A A > - 0 0 29 -2,-0.6 3,-0.9 33,-0.2 -2,-0.0 -0.735 23.2-122.3 -94.2 137.8 39.1 104.3 32.0 335 335 A S T 3 S+ 0 0 109 -2,-0.4 -1,-0.1 1,-0.3 32,-0.0 0.618 112.1 34.6 -52.2 -18.5 35.6 105.9 32.0 336 336 A N T 3 S+ 0 0 149 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.568 98.6 100.4-113.9 -14.4 37.0 109.0 30.3 337 337 A A S < S- 0 0 36 -3,-0.9 2,-0.3 1,-0.1 -4,-0.0 -0.180 81.9 -91.1 -72.3 165.4 39.6 107.5 28.1 338 338 A N >> - 0 0 91 1,-0.1 3,-1.3 2,-0.0 4,-0.5 -0.568 25.9-139.1 -76.0 133.4 39.5 106.8 24.4 339 339 A R H >> S+ 0 0 131 -2,-0.3 4,-1.8 1,-0.2 3,-0.6 0.760 94.2 78.1 -65.6 -25.0 38.3 103.3 23.6 340 340 A R H 3> S+ 0 0 41 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.712 87.1 59.2 -57.8 -23.7 40.9 103.0 20.9 341 341 A K H <> S+ 0 0 39 -3,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.903 105.8 47.1 -72.2 -40.8 43.6 102.4 23.5 342 342 A L H < S+ 0 0 5 -4,-2.4 3,-1.2 -5,-0.2 -1,-0.2 0.920 110.2 51.7 -65.7 -46.3 47.9 91.0 22.7 350 350 A L H 3< S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.793 114.1 43.4 -62.3 -31.8 46.1 88.7 20.4 351 351 A T T 3< S+ 0 0 0 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.298 101.0 91.6 -98.3 7.4 48.8 88.8 17.8 352 352 A S S < S- 0 0 0 -3,-1.2 -30,-0.1 -4,-0.2 55,-0.1 -0.539 84.7 -83.5-101.8 169.1 51.7 88.5 20.2 353 353 A R S S+ 0 0 6 -2,-0.2 2,-0.3 2,-0.1 -1,-0.1 -0.301 90.2 34.9 -67.9 152.2 53.6 85.5 21.5 354 354 A G S S- 0 0 0 51,-0.5 -33,-0.2 -36,-0.2 -36,-0.1 -0.844 104.2 -47.2 110.7-145.2 52.3 83.6 24.5 355 355 A V E -p 321 0H 0 -35,-1.8 -33,-0.5 -2,-0.3 -339,-0.1 -0.897 52.4-135.8-135.3 102.6 48.6 82.8 25.4 356 356 A P E -p 322 0H 0 0, 0.0 -339,-2.6 0, 0.0 2,-0.4 -0.334 21.7-171.9 -61.8 133.4 46.2 85.6 25.2 357 357 A A E -b 17 0A 10 -35,-1.5 2,-0.6 -341,-0.2 -33,-0.4 -0.995 7.1-155.4-128.4 131.6 43.8 85.8 28.2 358 358 A I E -b 18 0A 6 -341,-2.7 -339,-2.0 -2,-0.4 2,-0.3 -0.926 12.9-136.2-117.8 118.2 40.8 88.2 28.3 359 359 A Y E > -b 19 0A 3 -2,-0.6 3,-1.5 -34,-0.3 4,-0.2 -0.518 42.3 -98.7 -68.6 122.6 39.2 89.4 31.6 360 360 A Y T 3 S+ 0 0 0 -341,-3.0 -1,-0.1 -2,-0.3 -340,-0.0 -0.043 106.3 30.2 -42.8 138.3 35.4 89.2 31.2 361 361 A G T > >S+ 0 0 0 -3,-0.1 5,-2.1 19,-0.1 3,-0.6 0.336 84.3 108.3 91.8 -6.4 33.7 92.5 30.3 362 362 A T G X 5S+ 0 0 4 -3,-1.5 3,-2.6 1,-0.2 -2,-0.1 0.954 76.2 55.5 -64.8 -49.4 36.7 93.9 28.4 363 363 A E G 3 5S+ 0 0 0 1,-0.3 25,-0.6 -4,-0.2 24,-0.3 0.637 107.2 53.3 -57.1 -15.5 34.9 93.5 25.1 364 364 A Q G < 5S- 0 0 22 -3,-0.6 -1,-0.3 23,-0.1 -2,-0.2 0.352 116.4-112.7-102.9 3.6 32.1 95.6 26.7 365 365 A Y T < 5 - 0 0 12 -3,-2.6 2,-0.3 1,-0.2 -3,-0.2 0.832 46.9-175.4 67.5 36.4 34.4 98.5 27.8 366 366 A M < - 0 0 18 -5,-2.1 -33,-0.5 8,-0.0 2,-0.3 -0.480 4.9-163.6 -68.2 122.3 33.9 97.8 31.5 367 367 A S B +q 333 0I 51 -2,-0.3 2,-0.2 -35,-0.1 -33,-0.2 -0.738 22.5 138.8-103.6 154.8 35.7 100.5 33.6 368 368 A G - 0 0 21 -35,-0.5 -37,-2.5 -37,-0.3 6,-0.2 -0.820 39.9-121.8 171.1 148.7 36.5 100.0 37.2 369 369 A G - 0 0 28 -2,-0.2 -38,-0.4 -39,-0.2 -40,-0.1 0.168 58.6 -47.7 -81.7-155.9 39.0 100.6 39.9 370 370 A T S > S- 0 0 81 1,-0.2 3,-2.7 3,-0.2 -1,-0.2 -0.049 94.4 -2.5 -70.7 178.5 40.7 98.1 42.2 371 371 A D T 3 S+ 0 0 72 1,-0.4 -1,-0.2 2,-0.2 -43,-0.0 -0.129 131.2 6.0 -44.7 130.2 38.9 95.3 44.1 372 372 A P T > S+ 0 0 9 0, 0.0 3,-1.4 0, 0.0 -1,-0.4 -0.906 120.7 67.3-106.6 23.1 36.1 94.9 44.1 373 373 A D T < S+ 0 0 96 -3,-2.7 3,-0.4 1,-0.3 -2,-0.2 0.683 96.9 59.5 -71.5 -17.2 35.3 97.6 41.6 374 374 A N T 3 S+ 0 0 0 1,-0.2 -1,-0.3 -47,-0.2 -3,-0.1 0.380 95.7 67.9 -89.2 2.6 36.9 95.6 38.8 375 375 A R < + 0 0 9 -3,-1.4 -1,-0.2 -5,-0.2 -2,-0.1 -0.250 69.4 143.3-117.7 45.4 34.5 92.8 39.5 376 376 A A - 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