==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (PROTEASE/INHIBITOR) 24-APR-97 1KIG . COMPND 2 MOLECULE: FACTOR XA; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.WEI,R.ALEXANDER,C.-H.CHANG . 352 3 11 10 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16073.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 61.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 24.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 53 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0 1 2 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 . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 6 2 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 0 0 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 16 H I 0 0 1 0, 0.0 2,-0.6 0, 0.0 179,-0.2 0.000 360.0 360.0 360.0 128.1 90.7 100.6 73.1 2 17 H V B -A 179 0A 6 177,-2.3 177,-1.9 178,-0.2 132,-0.1 -0.887 360.0 -4.1 -94.7 117.0 91.0 100.4 69.2 3 18 H G S S+ 0 0 26 -2,-0.6 175,-0.1 130,-0.4 141,-0.0 -0.422 88.5 90.9 92.3 179.4 94.8 100.3 68.5 4 19 H G S S- 0 0 23 -2,-0.1 -1,-0.1 140,-0.1 142,-0.1 0.714 75.8 -71.1 60.9 136.6 97.8 100.5 70.9 5 20 H R - 0 0 153 139,-0.1 140,-3.0 1,-0.1 3,-0.0 0.059 46.5 -98.3 -59.1 156.2 99.6 97.6 72.7 6 21 H D B -B 144 0B 75 138,-0.3 2,-0.4 1,-0.1 138,-0.3 -0.227 47.9-105.7 -57.0 160.8 98.4 95.4 75.5 7 22 H a - 0 0 1 136,-3.0 136,-0.2 50,-0.2 3,-0.1 -0.862 33.5-146.0 -98.0 135.3 99.8 96.6 78.9 8 23 H A > - 0 0 53 -2,-0.4 4,-0.5 1,-0.2 2,-0.1 -0.154 40.9 -63.4 -84.7-178.0 102.6 94.4 80.4 9 24 H E T 4 S+ 0 0 111 1,-0.2 2,-1.0 2,-0.1 -1,-0.2 -0.438 127.0 22.4 -65.6 143.1 103.2 93.7 84.1 10 25 H G T 4 S+ 0 0 3 280,-0.1 -1,-0.2 279,-0.1 278,-0.1 -0.512 103.8 99.3 98.0 -55.5 104.0 96.9 86.0 11 26 H E T 4 S+ 0 0 32 -2,-1.0 -2,-0.1 1,-0.2 3,-0.1 0.720 85.3 16.0 -39.0 -81.6 102.3 99.0 83.3 12 27 H a >< + 0 0 15 -4,-0.5 3,-0.7 1,-0.2 -1,-0.2 -0.447 66.6 152.2-105.0 68.9 98.8 100.1 84.1 13 28 H P T 3 + 0 0 2 0, 0.0 92,-2.4 0, 0.0 -1,-0.2 0.335 64.7 65.7 -85.2 11.3 98.3 99.5 88.0 14 29 H W T 3 S+ 0 0 9 90,-0.2 17,-1.0 92,-0.1 2,-0.1 -0.110 78.2 114.5-124.1 31.2 95.8 102.2 88.5 15 30 H Q E < -J 30 0C 15 -3,-0.7 2,-0.3 88,-0.3 15,-0.2 -0.428 43.2-167.7 -97.0 171.5 93.0 100.6 86.5 16 31 H A E -J 29 0C 2 13,-0.8 13,-1.8 -2,-0.1 2,-0.7 -0.864 13.2-150.1-157.7 122.6 89.6 99.2 87.6 17 32 H L E -JK 28 53C 9 36,-1.6 36,-1.8 -2,-0.3 2,-0.8 -0.915 13.6-149.2 -94.4 122.2 87.3 97.1 85.7 18 33 H L E -JK 27 52C 0 9,-1.9 8,-2.3 -2,-0.7 9,-1.2 -0.876 26.3-169.3 -88.4 112.6 83.8 97.9 86.9 19 34 H V E -J 25 0C 3 32,-1.6 6,-0.3 -2,-0.8 32,-0.2 -0.577 6.4-133.0 -98.8 165.3 82.3 94.4 86.3 20 35 H N - 0 0 17 4,-1.8 31,-0.4 30,-0.2 -1,-0.2 0.219 41.6 -52.4-102.8-136.3 78.5 93.7 86.5 21 36 H E S S+ 0 0 133 28,-0.2 2,-0.1 29,-0.1 29,-0.1 0.566 127.0 13.3 -86.0 -3.6 75.9 91.1 87.9 22 37 H E S S- 0 0 117 2,-0.2 -3,-0.0 27,-0.1 0, 0.0 0.054 124.0 -59.1-141.0-121.4 77.6 88.0 86.5 23 38 H N S S+ 0 0 88 -2,-0.1 2,-0.4 -4,-0.1 -2,-0.0 0.166 88.4 113.7-129.9 35.1 81.2 88.4 85.2 24 39 H E - 0 0 86 2,-0.0 -4,-1.8 1,-0.0 2,-0.2 -0.844 54.6-135.6-106.9 137.6 81.3 91.0 82.4 25 40 H G E +J 19 0C 9 -2,-0.4 -6,-0.3 -6,-0.3 3,-0.1 -0.491 26.1 168.3 -79.4 148.5 83.1 94.3 82.5 26 41 H F E + 0 0 25 -8,-2.3 2,-0.3 1,-0.4 157,-0.2 0.466 59.6 11.2-142.2 -6.1 81.3 97.4 81.1 27 42 H b E -J 18 0C 4 -9,-1.2 -9,-1.9 157,-0.1 -1,-0.4 -0.959 65.7-122.4-161.8 179.1 83.2 100.4 82.2 28 43 H G E -J 17 0C 2 157,-3.1 12,-0.5 -2,-0.3 2,-0.3 -0.894 18.3-179.1-134.6 160.0 86.5 101.5 83.6 29 44 H G E -J 16 0C 0 -13,-1.8 -13,-0.8 -2,-0.3 2,-0.3 -0.812 25.3-118.1-142.8-179.1 87.9 103.5 86.5 30 45 H T E -JL 15 38C 0 8,-1.4 8,-2.0 -2,-0.3 2,-0.6 -0.923 28.7-120.2-121.4 140.5 91.1 104.6 88.1 31 46 H I E + L 0 37C 2 -17,-1.0 76,-1.7 -2,-0.3 6,-0.2 -0.747 33.8 177.3 -76.6 122.2 92.2 103.5 91.6 32 47 H L - 0 0 16 4,-2.5 2,-0.3 -2,-0.6 -1,-0.2 0.786 63.8 -35.3 -92.7 -32.5 92.5 106.9 93.3 33 48 H N S S- 0 0 44 3,-1.2 -1,-0.5 73,-0.1 3,-0.1 -0.861 85.0 -67.3-165.5-166.4 93.4 105.5 96.7 34 49 H E S S+ 0 0 73 -2,-0.3 64,-1.1 1,-0.2 3,-0.1 0.385 128.2 35.4 -89.6 8.6 92.5 102.4 98.6 35 50 H F S S+ 0 0 54 1,-0.2 59,-2.1 62,-0.2 2,-0.4 0.518 109.9 55.3-128.2 -13.5 88.9 103.4 99.1 36 51 H Y E - M 0 93C 13 57,-0.2 -4,-2.5 -3,-0.1 -3,-1.2 -0.968 52.3-163.6-131.9 136.5 87.7 105.2 96.1 37 52 H V E -LM 31 92C 0 55,-2.1 55,-2.3 -2,-0.4 2,-0.4 -0.855 21.7-136.8-107.0 141.9 87.7 104.4 92.3 38 53 H L E +LM 30 91C 0 -8,-2.0 -8,-1.4 -2,-0.3 2,-0.3 -0.883 36.1 151.9-100.5 142.6 87.2 107.4 89.8 39 54 H T E - M 0 90C 0 51,-2.4 51,-2.1 -2,-0.4 2,-0.5 -0.916 47.2 -82.6-158.0 175.2 84.8 106.9 86.8 40 55 H A > - 0 0 0 -12,-0.5 3,-2.2 -2,-0.3 4,-0.4 -0.801 34.6-132.9 -91.7 132.3 82.4 108.6 84.3 41 56 H A T 3 S+ 0 0 0 -2,-0.5 48,-0.1 1,-0.3 3,-0.1 0.546 101.5 66.6 -64.8 -11.1 78.9 109.2 85.6 42 57 H H T 3 S+ 0 0 14 46,-0.2 -1,-0.3 1,-0.2 47,-0.0 0.707 86.1 70.9 -80.7 -19.7 77.2 107.8 82.5 43 58 H b S X S+ 0 0 0 -3,-2.2 2,-2.0 1,-0.2 3,-1.9 0.803 79.5 80.2 -61.0 -32.7 78.6 104.3 83.4 44 59 H L T 3 S+ 0 0 20 -4,-0.4 -1,-0.2 1,-0.3 6,-0.0 -0.571 85.6 57.3 -84.4 76.7 76.1 104.2 86.2 45 60 H H T 3 S+ 0 0 114 -2,-2.0 -1,-0.3 0, 0.0 -2,-0.1 0.177 94.0 60.4 174.6 -10.7 73.2 103.2 83.9 46 61 H Q S < S+ 0 0 81 -3,-1.9 2,-0.2 2,-0.1 -2,-0.1 0.275 100.5 58.4-116.4 10.8 74.4 99.9 82.2 47 61AH A - 0 0 11 -4,-0.2 3,-0.2 1,-0.2 -27,-0.1 -0.557 44.9-170.7-125.3 176.2 74.8 97.9 85.3 48 62 H K S S+ 0 0 143 1,-0.9 2,-0.2 -2,-0.2 -1,-0.2 0.103 93.6 30.5-133.1 -77.8 73.2 96.6 88.3 49 63 H R - 0 0 117 1,-0.1 -1,-0.9 2,-0.1 -28,-0.2 -0.589 65.8-169.4 -77.6 139.0 76.1 95.2 90.3 50 64 H F - 0 0 60 -2,-0.2 2,-0.3 -3,-0.2 -30,-0.2 -0.316 16.0-177.1-117.5 44.9 79.3 97.3 89.5 51 65 H T - 0 0 5 -31,-0.4 -32,-1.6 -33,-0.2 2,-1.1 -0.178 22.2-135.1 -49.4 106.6 81.5 94.8 91.3 52 66 H V E -KN 18 69C 0 17,-1.1 17,-1.6 -2,-0.3 2,-0.9 -0.476 17.7-166.5 -77.7 96.0 85.0 96.5 91.1 53 67 H R E -KN 17 68C 10 -36,-1.8 -36,-1.6 -2,-1.1 2,-0.6 -0.666 9.4-173.8 -80.5 106.6 87.7 93.9 90.1 54 68 H V + 0 0 0 13,-3.4 -38,-0.1 -2,-0.9 11,-0.1 -0.894 66.6 37.0-102.9 118.1 91.1 95.5 90.9 55 69 H G S S+ 0 0 11 -2,-0.6 2,-0.3 1,-0.4 -1,-0.2 0.275 78.0 132.4 129.6 -14.3 94.1 93.5 89.7 56 70 H D + 0 0 16 -3,-0.4 -1,-0.4 1,-0.2 -41,-0.1 -0.530 17.4 160.9 -74.0 129.6 92.7 92.1 86.4 57 71 H R S S+ 0 0 36 -2,-0.3 86,-2.5 4,-0.2 -50,-0.2 0.635 73.3 20.0-120.0 -42.3 94.9 92.4 83.4 58 72 H N S > S- 0 0 29 3,-0.3 3,-1.5 84,-0.3 84,-0.2 -0.403 75.0-154.7-142.1 66.3 93.8 89.9 80.7 59 73 H T T 3 S+ 0 0 30 1,-0.2 -1,-0.2 81,-0.2 83,-0.1 0.333 81.6 60.9 -1.0 -64.5 90.2 88.9 81.5 60 74 H E T 3 S+ 0 0 150 81,-0.5 2,-2.5 1,-0.2 -1,-0.2 0.845 95.6 62.6 -42.5 -58.1 89.8 85.5 80.0 61 75 H Q S < S- 0 0 108 -3,-1.5 2,-2.1 80,-0.3 -3,-0.3 -0.442 76.0-175.2 -70.6 72.9 92.5 84.0 82.1 62 76 H E + 0 0 90 -2,-2.5 2,-0.2 -6,-0.1 -1,-0.2 -0.225 31.3 138.6 -82.0 55.1 90.4 84.7 85.3 63 77 H E > - 0 0 162 -2,-2.1 3,-0.8 1,-0.1 -2,-0.0 -0.605 59.2 -59.8-100.9 156.9 93.2 83.5 87.6 64 78 H G T 3 S+ 0 0 76 -2,-0.2 -1,-0.1 1,-0.2 3,-0.1 -0.088 103.0 69.2 -45.8 119.7 94.6 84.8 90.9 65 79 H N T 3 S+ 0 0 65 1,-0.3 -1,-0.2 -11,-0.1 -9,-0.1 -0.310 85.9 78.8 168.2 -40.6 96.1 88.2 91.0 66 80 H E < - 0 0 36 -3,-0.8 -1,-0.3 -11,-0.1 -11,-0.2 0.295 57.9-165.6 -68.6-163.7 92.8 90.2 90.5 67 81 H M - 0 0 99 -3,-0.1 -13,-3.4 2,-0.1 2,-0.3 -0.418 14.6-139.3 169.2 116.5 90.1 90.9 93.2 68 82 H A E -N 53 0C 50 -15,-0.3 -15,-0.3 -2,-0.1 2,-0.3 -0.667 21.3-170.7 -85.6 134.3 86.5 92.1 92.9 69 83 H H E -N 52 0C 2 -17,-1.6 -17,-1.1 -2,-0.3 2,-0.3 -0.819 14.1-137.7-113.8 158.3 85.4 94.6 95.6 70 84 H E - 0 0 82 -2,-0.3 25,-1.5 -19,-0.2 26,-0.6 -0.717 26.8-108.5-110.1 171.9 81.8 95.8 96.1 71 85 H V E -O 94 0C 21 -2,-0.3 23,-0.3 23,-0.3 3,-0.1 -0.668 19.2-166.9-107.7 151.4 81.0 99.3 96.7 72 86 H E E S- 0 0 58 21,-2.9 2,-0.3 1,-0.3 22,-0.2 0.582 77.9 -0.1-107.4 -25.5 79.8 101.2 99.7 73 87 H M E -O 93 0C 63 20,-1.8 20,-2.5 2,-0.0 2,-0.3 -0.917 51.9-156.9-169.1 135.4 78.7 104.5 97.9 74 88 H T E -O 92 0C 47 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.917 10.9-169.4-116.4 145.1 78.5 106.1 94.5 75 89 H V E -O 91 0C 4 16,-1.1 16,-0.9 -2,-0.3 2,-0.4 -0.980 2.8-165.8-131.3 120.7 78.5 110.1 94.0 76 90 H K E -O 90 0C 88 -2,-0.4 2,-0.3 14,-0.2 14,-0.2 -0.929 37.8-104.4-106.9 131.5 77.7 111.7 90.5 77 91 H H > - 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