==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNE SYSTEM/INHIBITOR 14-MAR-13 4JN2 . COMPND 2 MOLECULE: ANTI DABIGATRAN FAB; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR F.SCHIELE,H.NAR . 877 6 10 7 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39517.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 557 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 355 40.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.8 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 . 81 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 8 13 10 5 11 14 0 1 3 2 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 0 10 1 2 3 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 2 A D 0 0 121 0, 0.0 2,-0.3 0, 0.0 100,-0.1 0.000 360.0 360.0 360.0 144.9 -39.0 41.6 10.0 2 3 A V - 0 0 4 98,-0.5 2,-0.5 93,-0.1 93,-0.1 -0.568 360.0-140.8 -73.1 129.8 -40.6 40.8 6.6 3 4 A V - 0 0 89 -2,-0.3 23,-1.5 99,-0.0 2,-0.6 -0.866 10.2-158.0 -95.2 125.5 -39.7 37.2 5.6 4 5 A M E -A 25 0A 12 -2,-0.5 2,-0.7 99,-0.4 101,-0.4 -0.936 6.6-161.9-106.7 108.7 -38.9 36.9 1.8 5 6 A T E -A 24 0A 84 19,-3.3 19,-2.6 -2,-0.6 2,-0.4 -0.872 7.2-167.0 -98.8 113.2 -39.4 33.2 0.8 6 7 A Q E -A 23 0A 22 -2,-0.7 17,-0.2 17,-0.2 99,-0.1 -0.797 13.2-131.0-103.7 136.9 -37.7 32.5 -2.5 7 8 A S E S+A 22 0A 67 15,-2.3 15,-2.9 -2,-0.4 2,-0.1 -0.997 71.2 23.4-146.1 144.2 -38.4 29.3 -4.5 8 9 A P - 0 0 30 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.650 59.9-158.4 -76.1 166.4 -36.9 27.1 -5.9 9 10 A L S S+ 0 0 128 1,-0.2 99,-2.5 98,-0.2 2,-0.4 0.855 86.5 30.2 -72.7 -40.3 -33.5 27.1 -4.1 10 11 A S E S-d 108 0B 59 97,-0.2 -1,-0.2 2,-0.0 99,-0.2 -0.984 71.2-170.0-122.0 134.8 -31.8 25.3 -7.1 11 12 A L E -d 109 0B 0 97,-3.1 99,-2.3 -2,-0.4 2,-0.4 -0.738 3.0-174.3-134.2 86.3 -33.1 25.8 -10.7 12 13 A P E -d 110 0B 16 0, 0.0 665,-0.5 0, 0.0 2,-0.3 -0.667 18.3-179.8 -78.1 129.9 -31.7 23.5 -13.4 13 14 A V E -d 111 0B 9 97,-2.7 99,-2.6 -2,-0.4 2,-0.3 -0.981 30.7-116.6-134.9 144.4 -33.0 24.6 -16.9 14 15 A T > - 0 0 17 661,-0.5 3,-2.1 -2,-0.3 69,-0.3 -0.589 49.0 -95.4 -76.9 137.5 -32.6 23.4 -20.4 15 16 A L T 3 S+ 0 0 102 97,-0.4 69,-0.2 -2,-0.3 -1,-0.1 -0.282 110.9 19.1 -55.0 133.5 -30.8 26.0 -22.6 16 17 A G T 3 S+ 0 0 38 67,-2.9 -1,-0.2 1,-0.3 68,-0.1 0.261 99.7 115.8 89.8 -11.2 -33.4 28.1 -24.5 17 18 A Q < - 0 0 11 -3,-2.1 66,-2.7 65,-0.2 -1,-0.3 -0.541 69.9-104.2 -87.2 159.0 -36.3 27.2 -22.2 18 19 A P - 0 0 20 0, 0.0 2,-0.3 0, 0.0 63,-0.2 -0.342 33.2-160.7 -76.0 162.7 -38.2 29.7 -20.0 19 20 A A E - B 0 80A 2 61,-2.2 61,-2.3 661,-0.1 2,-0.4 -0.968 5.3-159.3-141.9 153.5 -37.6 29.9 -16.2 20 21 A S E - B 0 79A 29 -2,-0.3 2,-0.5 59,-0.2 59,-0.2 -0.995 1.5-166.8-139.4 129.9 -39.6 31.3 -13.3 21 22 A I E - B 0 78A 1 57,-2.9 57,-2.6 -2,-0.4 2,-0.3 -0.980 14.0-149.7-119.8 127.3 -38.4 32.4 -9.8 22 23 A S E -AB 7 77A 31 -15,-2.9 -15,-2.3 -2,-0.5 2,-0.4 -0.751 12.4-174.4-100.5 141.5 -41.0 33.0 -7.1 23 24 A a E -AB 6 76A 0 53,-2.7 53,-2.9 -2,-0.3 2,-0.4 -0.973 7.0-171.8-135.8 115.4 -40.5 35.5 -4.2 24 25 A K E -AB 5 75A 108 -19,-2.6 -19,-3.3 -2,-0.4 2,-0.3 -0.956 9.1-150.8-113.0 128.7 -43.3 35.5 -1.5 25 26 A S E -A 4 0A 10 49,-2.7 -21,-0.2 -2,-0.4 4,-0.1 -0.742 15.9-141.1 -99.7 147.5 -43.4 38.1 1.3 26 27 A S S S+ 0 0 72 -23,-1.5 2,-0.3 -2,-0.3 -22,-0.1 0.598 91.5 34.3 -78.5 -13.1 -44.8 37.6 4.8 27 28 A Q S S- 0 0 85 -24,-0.2 -2,-0.0 46,-0.1 -1,-0.0 -0.970 101.2 -85.5-137.6 154.2 -46.3 41.2 4.6 28 29 A S - 0 0 62 -2,-0.3 46,-0.2 1,-0.1 -2,-0.1 -0.288 29.4-155.2 -55.5 138.8 -47.7 43.5 1.9 29 30 A L + 0 0 0 44,-1.9 8,-0.8 -4,-0.1 2,-0.6 0.261 55.0 120.4-102.7 10.2 -45.0 45.3 0.0 30 31 A L B -J 36 0C 102 6,-0.2 6,-0.2 43,-0.1 2,-0.1 -0.655 53.5-151.2 -77.8 115.2 -47.2 48.2 -1.1 31 32 A Y > - 0 0 92 4,-2.9 3,-1.9 -2,-0.6 -2,-0.1 -0.376 28.0-102.7 -83.0 165.8 -45.8 51.4 0.4 32 33 A T T 3 S+ 0 0 133 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.618 120.0 61.9 -64.0 -13.6 -47.9 54.6 1.3 33 34 A D T 3 S- 0 0 66 2,-0.2 -1,-0.3 0, 0.0 3,-0.1 0.311 120.3-107.7 -92.4 5.4 -46.7 56.3 -1.9 34 35 A G S < S+ 0 0 57 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.472 83.8 120.6 81.3 5.4 -48.4 53.6 -4.0 35 36 A K - 0 0 47 62,-0.0 -4,-2.9 2,-0.0 2,-0.6 -0.739 57.1-142.8-101.2 150.4 -45.1 52.1 -5.0 36 37 A T B -J 30 0C 23 -2,-0.3 2,-1.8 -6,-0.2 -6,-0.2 -0.956 10.3-150.8-116.3 106.7 -43.9 48.5 -4.3 37 38 A Y + 0 0 8 -8,-0.8 59,-2.3 -2,-0.6 60,-0.5 -0.552 43.1 140.6 -83.7 73.1 -40.2 48.4 -3.4 38 39 A L E -E 95 0B 0 -2,-1.8 18,-2.4 57,-0.2 2,-0.3 -0.984 26.3-177.9-118.1 122.6 -39.4 44.9 -4.7 39 40 A Y E -E 94 0B 4 55,-2.7 55,-1.9 -2,-0.5 2,-0.4 -0.856 15.8-150.2-120.2 159.1 -36.1 44.4 -6.5 40 41 A W E -EF 93 53B 0 13,-2.2 12,-3.0 -2,-0.3 13,-1.5 -0.993 14.8-175.7-129.8 139.9 -34.3 41.5 -8.3 41 42 A F E -EF 92 51B 0 51,-2.5 51,-2.2 -2,-0.4 2,-0.4 -0.928 17.1-147.2-129.7 154.7 -30.5 41.0 -8.6 42 43 A L E -EF 91 50B 2 8,-2.5 8,-2.1 -2,-0.3 2,-0.6 -0.990 9.7-163.0-119.5 128.0 -28.2 38.5 -10.3 43 44 A Q E -E 90 0B 22 47,-2.9 47,-2.5 -2,-0.4 3,-0.1 -0.942 9.9-160.2-112.0 105.9 -25.0 37.6 -8.6 44 45 A R > - 0 0 59 -2,-0.6 3,-2.1 4,-0.5 45,-0.1 -0.465 43.4 -71.0 -78.3 156.2 -22.6 36.0 -11.1 45 46 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.280 118.6 0.2 -56.0 130.6 -19.7 33.9 -9.7 46 47 A G T 3 S+ 0 0 95 1,-0.2 2,-0.2 -3,-0.1 -2,-0.0 0.470 114.6 105.7 70.6 7.6 -17.0 36.1 -8.1 47 48 A Q S < S- 0 0 107 -3,-2.1 -1,-0.2 283,-0.1 3,-0.1 -0.679 75.3-101.5-114.4 166.2 -19.0 39.3 -8.9 48 49 A S - 0 0 14 -2,-0.2 -4,-0.5 1,-0.1 -6,-0.1 -0.509 53.8 -86.0 -76.5 155.2 -21.1 41.8 -6.9 49 50 A P - 0 0 2 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.315 46.0-153.5 -58.7 143.6 -24.9 41.5 -7.2 50 51 A R E -F 42 0B 108 -8,-2.1 -8,-2.5 -3,-0.1 2,-0.2 -0.996 16.8-116.0-123.3 130.2 -26.2 43.4 -10.2 51 52 A R E +F 41 0B 7 -2,-0.4 -10,-0.3 275,-0.3 3,-0.1 -0.442 35.9 167.0 -70.6 136.2 -29.7 44.8 -10.4 52 53 A L E + 0 0 3 -12,-3.0 8,-2.2 1,-0.4 2,-0.3 0.746 66.1 16.0-106.3 -48.2 -32.1 43.5 -13.0 53 54 A I E -FG 40 59B 0 -13,-1.5 -13,-2.2 6,-0.2 -1,-0.4 -0.970 55.7-178.0-135.4 146.7 -35.5 44.8 -11.9 54 55 A Y E > S+ G 0 58B 59 4,-2.2 4,-2.3 -2,-0.3 3,-0.4 -0.920 70.8 27.6-137.8 160.7 -36.8 47.5 -9.5 55 56 A L T 4 S- 0 0 28 -2,-0.3 2,-2.3 1,-0.3 -16,-0.2 0.898 123.4 -75.5 50.5 45.6 -40.4 48.4 -8.6 56 57 A V T 4 S+ 0 0 14 -18,-2.4 -1,-0.3 1,-0.2 21,-0.1 -0.212 127.1 23.1 71.8 -48.9 -41.6 44.8 -9.3 57 58 A S T 4 S+ 0 0 72 -2,-2.3 2,-0.5 -3,-0.4 12,-0.3 0.363 86.4 113.5-131.8 -1.3 -41.5 45.1 -13.2 58 59 A K E < -G 54 0B 99 -4,-2.3 -4,-2.2 10,-0.1 2,-0.3 -0.710 55.1-141.6 -86.5 126.0 -39.1 47.9 -14.3 59 60 A L E -G 53 0B 60 -2,-0.5 -6,-0.2 -6,-0.2 3,-0.1 -0.670 16.0-124.0 -84.0 135.9 -36.0 46.7 -16.1 60 61 A D > - 0 0 31 -8,-2.2 3,-1.9 -2,-0.3 -1,-0.1 -0.410 43.3 -84.0 -71.5 153.1 -32.7 48.5 -15.5 61 62 A S T 3 S+ 0 0 119 1,-0.2 -1,-0.1 -2,-0.1 0, 0.0 -0.315 116.9 21.0 -56.9 135.7 -30.9 50.0 -18.5 62 63 A G T 3 S+ 0 0 70 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.284 88.8 128.4 88.0 -10.7 -28.8 47.4 -20.3 63 64 A V < - 0 0 13 -3,-1.9 -1,-0.3 -11,-0.1 -4,-0.1 -0.659 68.4-107.0 -79.7 129.4 -30.7 44.4 -18.9 64 65 A P > - 0 0 42 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.285 19.5-123.4 -58.3 143.8 -31.8 42.0 -21.7 65 66 A D T 3 S+ 0 0 142 1,-0.3 16,-0.1 -6,-0.0 -2,-0.0 0.507 102.3 83.5 -65.0 -7.1 -35.5 42.0 -22.5 66 67 A R T 3 S+ 0 0 15 14,-0.1 15,-2.6 16,-0.1 2,-0.4 0.692 81.7 78.3 -66.9 -22.2 -35.6 38.2 -21.8 67 68 A F E < +C 80 0A 5 -3,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.739 59.5 162.8 -92.3 138.2 -36.0 39.3 -18.1 68 69 A S E -C 79 0A 55 11,-2.0 11,-3.0 -2,-0.4 2,-0.4 -0.984 21.4-149.6-150.1 154.7 -39.3 40.4 -16.7 69 70 A G E +C 78 0A 11 -12,-0.3 2,-0.3 -2,-0.3 9,-0.2 -0.962 18.7 166.3-127.6 144.7 -40.9 40.9 -13.3 70 71 A S E +C 77 0A 46 7,-2.3 7,-2.4 -2,-0.4 2,-0.2 -0.915 19.3 86.8-146.9 172.6 -44.5 40.6 -12.1 71 72 A G E -C 76 0A 38 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.580 40.1-134.0 125.9 176.5 -46.6 40.4 -9.0 72 73 A S E > -C 75 0A 90 3,-1.3 3,-1.8 -2,-0.2 2,-1.1 -0.960 64.8 -6.3-164.3 157.6 -48.4 42.5 -6.4 73 74 A G T 3 S- 0 0 27 -2,-0.3 -44,-1.9 1,-0.3 -46,-0.1 -0.345 131.2 -12.7 56.4 -88.8 -48.9 42.6 -2.6 74 75 A T T 3 S+ 0 0 59 -2,-1.1 -49,-2.7 -46,-0.2 2,-0.5 0.546 119.4 71.8-120.7 -14.6 -47.2 39.4 -1.4 75 76 A D E < +BC 24 72A 85 -3,-1.8 -3,-1.3 -51,-0.2 2,-0.3 -0.939 56.0 171.7-114.6 118.0 -46.5 37.2 -4.5 76 77 A F E -BC 23 71A 0 -53,-2.9 -53,-2.7 -2,-0.5 2,-0.4 -0.892 11.7-163.6-124.7 151.4 -43.7 38.1 -7.0 77 78 A T E -BC 22 70A 31 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.5 -0.999 12.0-158.3-140.0 136.7 -42.1 36.4 -10.0 78 79 A L E -BC 21 69A 1 -57,-2.6 -57,-2.9 -2,-0.4 2,-0.4 -0.952 23.6-166.5-106.3 127.3 -38.9 36.9 -12.0 79 80 A K E -BC 20 68A 86 -11,-3.0 -11,-2.0 -2,-0.5 2,-0.5 -0.926 17.6-161.0-118.2 144.3 -39.3 35.3 -15.5 80 81 A I E -BC 19 67A 3 -61,-2.3 -61,-2.2 -2,-0.4 3,-0.3 -0.996 10.3-156.1-119.0 117.5 -36.6 34.6 -18.1 81 82 A S S S+ 0 0 54 -15,-2.6 2,-0.3 -2,-0.5 -1,-0.1 0.875 83.7 4.0 -62.6 -42.0 -38.2 34.0 -21.5 82 83 A R S S- 0 0 125 -64,-0.1 -1,-0.3 -16,-0.1 2,-0.2 -0.910 83.0-131.8-147.3 110.7 -35.4 31.9 -22.9 83 84 A V - 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