==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-FEB-13 4J2Y . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROLOBIUM CONTORTISILIQUUM; . AUTHOR D.ZHOU,A.WLODAWER . 388 4 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16115.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 245 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 34.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 36 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 9 4 4 9 4 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 . 0 0 0 0 0 2 0 0 2 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 K 0 0 212 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 162.1 23.8 -7.1 28.1 2 2 A E - 0 0 96 67,-0.1 2,-0.5 68,-0.1 67,-0.1 -0.853 360.0-112.7-123.3 161.1 22.8 -3.4 28.0 3 3 A L - 0 0 0 65,-0.6 8,-2.0 -2,-0.3 2,-0.3 -0.786 38.3-178.6 -93.0 122.6 21.9 -0.8 25.4 4 4 A L B -A 10 0A 49 -2,-0.5 158,-0.6 6,-0.3 6,-0.2 -0.932 19.4-138.0-124.4 145.6 24.5 2.0 25.0 5 5 A D B > -b 162 0B 11 4,-2.9 3,-1.4 -2,-0.3 158,-0.2 -0.157 45.7 -88.2 -81.7-171.7 24.7 5.2 22.9 6 6 A S T 3 S+ 0 0 57 156,-2.3 157,-0.1 1,-0.3 -1,-0.1 0.682 130.2 58.8 -73.6 -16.8 27.9 6.4 21.1 7 7 A D T 3 S- 0 0 72 155,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.302 119.4-112.9 -90.0 7.3 28.8 8.3 24.3 8 8 A G S < S+ 0 0 46 -3,-1.4 2,-0.3 1,-0.3 -2,-0.1 0.661 73.8 135.6 69.4 16.0 28.7 4.9 26.2 9 9 A D - 0 0 54 1,-0.1 -4,-2.9 3,-0.0 -1,-0.3 -0.771 64.4-102.9 -93.1 142.3 25.6 6.0 28.2 10 10 A I B -A 4 0A 14 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.1 -0.317 49.1 -94.7 -60.3 142.4 22.8 3.5 28.7 11 11 A L - 0 0 0 -8,-2.0 57,-1.9 57,-0.3 2,-0.3 -0.397 40.5-128.9 -64.1 136.7 19.8 4.3 26.3 12 12 A R B > -K 67 0C 67 55,-0.2 3,-1.7 -2,-0.1 2,-0.4 -0.651 15.4-116.9 -91.9 140.0 17.1 6.5 27.9 13 13 A N T 3 S+ 0 0 0 53,-2.5 47,-0.2 -2,-0.3 3,-0.1 -0.623 107.1 14.3 -71.5 126.4 13.4 5.6 27.9 14 14 A G T 3 S+ 0 0 5 45,-2.0 282,-0.6 -2,-0.4 -1,-0.3 0.460 101.1 141.3 85.5 0.6 11.7 8.3 25.9 15 15 A G E < -C 59 0B 0 -3,-1.7 44,-2.3 44,-0.6 2,-0.5 -0.264 49.2-128.0 -73.1 160.8 15.1 9.5 24.6 16 16 A T E +C 58 0B 7 42,-0.2 149,-1.9 -3,-0.1 150,-0.5 -0.948 33.8 167.4-113.4 131.4 15.8 10.8 21.1 17 17 A Y E -CD 57 164B 6 40,-2.3 40,-3.6 -2,-0.5 2,-0.3 -0.970 37.4-121.4-137.6 149.5 18.7 9.3 19.1 18 18 A Y E - D 0 163B 33 145,-3.4 145,-2.3 -2,-0.3 2,-0.7 -0.731 29.0-141.5 -79.1 142.8 20.0 9.2 15.6 19 19 A I E + D 0 162B 4 34,-0.4 11,-1.5 -2,-0.3 143,-0.2 -0.935 30.1 177.0-111.6 108.7 20.2 5.6 14.4 20 20 A L E - D 0 161B 17 141,-2.5 141,-2.0 -2,-0.7 2,-0.1 -0.760 37.8 -92.3-114.5 155.0 23.4 5.3 12.4 21 21 A P E - D 0 160B 10 0, 0.0 139,-0.3 0, 0.0 8,-0.1 -0.479 28.3-142.5 -63.5 136.4 25.1 2.3 10.7 22 22 A A S S+ 0 0 8 137,-3.9 138,-0.2 104,-0.2 2,-0.1 0.859 90.7 44.2 -70.1 -39.1 27.6 0.7 13.1 23 23 A L S S- 0 0 108 136,-0.5 2,-0.3 3,-0.1 138,-0.1 -0.228 86.5-139.4 -85.0-174.1 29.9 0.1 10.2 24 24 A R + 0 0 168 -2,-0.1 4,-0.1 1,-0.0 3,-0.1 -0.992 66.9 71.6-153.0 153.1 30.6 2.8 7.6 25 25 A G S S+ 0 0 58 2,-0.4 2,-0.5 -2,-0.3 25,-0.1 -0.119 92.4 67.1 129.5 -32.8 31.1 3.0 3.9 26 26 A K S S- 0 0 97 1,-0.2 23,-0.1 24,-0.1 -3,-0.1 -0.924 101.5 -37.9-128.2 109.5 27.5 2.4 3.0 27 27 A G - 0 0 5 21,-0.7 -2,-0.4 -2,-0.5 21,-0.2 0.210 54.2-116.7 75.7 170.0 24.7 4.8 3.9 28 28 A G - 0 0 3 19,-2.1 25,-0.2 1,-0.3 22,-0.1 -0.153 54.0 -26.9-121.7-144.4 23.9 7.2 6.7 29 29 A G - 0 0 0 23,-2.4 18,-3.1 20,-0.2 -1,-0.3 -0.050 68.8 -86.8 -74.6 172.8 21.2 7.5 9.3 30 30 A L E +L 46 0D 2 -11,-1.5 25,-2.3 23,-0.3 16,-0.2 -0.528 59.2 142.1 -78.4 146.0 17.6 6.5 9.2 31 31 A E E -L 45 0D 31 14,-2.7 14,-2.4 23,-0.2 2,-0.3 -0.840 45.5 -71.1-161.6-167.2 15.0 8.9 7.7 32 32 A L E +L 44 0D 25 -2,-0.2 2,-0.3 12,-0.2 12,-0.2 -0.792 42.7 164.1-108.2 151.5 11.9 9.1 5.5 33 33 A A E -L 43 0D 15 10,-1.7 10,-2.2 -2,-0.3 9,-0.5 -0.990 34.5-114.2-155.8 160.1 11.3 8.5 1.8 34 34 A K - 0 0 117 -2,-0.3 2,-0.4 7,-0.3 5,-0.1 -0.832 32.2-175.4 -94.8 134.9 8.7 7.9 -0.8 35 35 A T > - 0 0 20 -2,-0.4 3,-1.4 5,-0.2 2,-0.3 -0.977 50.5 -23.5-127.1 147.0 8.7 4.6 -2.6 36 36 A G T 3 S- 0 0 72 -2,-0.4 -2,-0.1 1,-0.2 0, 0.0 -0.402 124.2 -14.1 65.4-116.9 6.5 3.4 -5.4 37 37 A D T 3 S+ 0 0 167 -2,-0.3 -1,-0.2 2,-0.0 2,-0.1 0.519 96.0 118.5-104.7 -8.3 3.2 5.2 -5.7 38 38 A E < - 0 0 38 -3,-1.4 4,-0.0 1,-0.1 -4,-0.0 -0.351 50.0-155.3 -66.1 138.9 2.9 7.0 -2.4 39 39 A T S S+ 0 0 131 1,-0.1 -1,-0.1 -2,-0.1 47,-0.1 0.411 77.4 54.0 -92.7 2.4 2.8 10.8 -2.6 40 40 A C S S- 0 0 19 -5,-0.1 2,-0.9 -7,-0.1 -5,-0.2 -1.000 96.1-101.6-146.9 130.3 4.2 11.4 0.9 41 41 A P + 0 0 21 0, 0.0 -7,-0.3 0, 0.0 -2,-0.0 -0.360 61.2 142.4 -60.1 93.6 7.4 10.0 2.5 42 42 A L + 0 0 44 -2,-0.9 64,-2.3 -9,-0.5 2,-0.4 0.435 39.0 97.1-116.2 -6.5 6.0 7.2 4.7 43 43 A N E -LM 33 105D 1 -10,-2.2 -10,-1.7 62,-0.2 2,-0.6 -0.724 69.6-134.2 -88.2 131.4 8.8 4.7 4.2 44 44 A V E +L 32 0D 0 60,-2.3 106,-2.2 -2,-0.4 60,-0.3 -0.748 42.4 163.0 -77.6 117.9 11.6 4.3 6.8 45 45 A V E -LN 31 149D 2 -14,-2.4 -14,-2.7 -2,-0.6 2,-0.4 -0.839 40.7-110.1-128.6 169.8 14.8 4.2 4.8 46 46 A Q E -LN 30 148D 2 102,-2.5 102,-0.5 -2,-0.3 -16,-0.2 -0.882 43.3-106.3-101.1 134.3 18.5 4.6 5.3 47 47 A A - 0 0 1 -18,-3.1 -19,-2.1 -2,-0.4 -1,-0.0 -0.260 16.9-142.0 -57.2 143.1 20.1 7.7 3.9 48 48 A R S S+ 0 0 130 -21,-0.2 -21,-0.7 -22,-0.0 2,-0.4 0.834 81.3 79.3 -75.0 -33.4 22.2 7.2 0.8 49 49 A S S > S- 0 0 54 1,-0.1 3,-1.4 -23,-0.1 -20,-0.2 -0.631 71.3-147.3 -85.8 129.0 24.8 9.8 1.8 50 50 A E T 3 S+ 0 0 105 -2,-0.4 -1,-0.1 1,-0.3 -24,-0.1 0.750 96.8 56.8 -64.1 -24.3 27.4 8.8 4.5 51 51 A T T 3 S+ 0 0 127 -23,-0.1 2,-0.4 -22,-0.0 -1,-0.3 0.560 87.1 96.6 -86.6 -6.6 27.5 12.3 5.9 52 52 A K < - 0 0 99 -3,-1.4 -23,-2.4 1,-0.1 -5,-0.1 -0.687 49.9-170.6 -93.7 132.0 23.8 12.5 6.7 53 53 A R - 0 0 134 -2,-0.4 -34,-0.4 1,-0.2 -23,-0.3 0.686 31.3-161.4 -90.2 -19.5 22.5 11.7 10.1 54 54 A G - 0 0 24 -25,-0.2 -1,-0.2 -36,-0.1 -23,-0.2 -0.499 41.2 -20.1 79.1-142.1 18.9 11.7 9.0 55 55 A R - 0 0 39 -25,-2.3 -36,-0.3 -2,-0.2 -25,-0.1 -0.911 67.4-120.6-113.1 128.4 15.9 12.1 11.3 56 56 A P - 0 0 9 0, 0.0 23,-2.6 0, 0.0 2,-0.4 -0.372 24.6-136.1 -71.1 148.4 16.2 11.4 15.0 57 57 A A E -CE 17 78B 0 -40,-3.6 -40,-2.3 21,-0.2 2,-0.6 -0.861 2.3-141.5-110.3 134.8 14.0 8.7 16.6 58 58 A I E -CE 16 77B 15 19,-3.5 19,-2.0 -2,-0.4 2,-0.5 -0.850 23.1-169.9 -89.4 122.6 12.1 8.8 19.9 59 59 A I E +CE 15 76B 0 -44,-2.3 -45,-2.0 -2,-0.6 -44,-0.6 -0.967 21.2 142.7-121.2 119.8 12.4 5.3 21.5 60 60 A W E - E 0 75B 16 15,-2.3 15,-3.0 -2,-0.5 55,-0.1 -0.921 35.8-146.9-152.5 166.9 10.2 4.6 24.5 61 61 A T - 0 0 1 -2,-0.3 13,-0.1 2,-0.3 4,-0.1 -0.972 32.3-113.9-141.5 148.5 8.1 2.1 26.3 62 62 A P S S+ 0 0 5 0, 0.0 300,-1.2 0, 0.0 2,-0.1 0.831 91.3 85.7 -60.2 -39.5 5.0 2.7 28.4 63 63 A P B S-R 361 0E 1 0, 0.0 2,-1.0 0, 0.0 -2,-0.3 -0.437 85.8-125.6 -65.7 143.5 6.3 1.8 31.8 64 64 A R + 0 0 2 296,-2.0 281,-2.3 278,-0.1 279,-2.3 -0.179 59.0 137.5 -95.3 42.9 7.9 4.8 33.3 65 65 A I - 0 0 3 -2,-1.0 -4,-0.2 277,-0.2 128,-0.2 -0.506 58.9-123.8 -79.9 156.4 11.3 3.4 34.1 66 66 A A S S+ 0 0 3 126,-2.0 -53,-2.5 277,-0.2 2,-0.2 0.730 82.3 39.9 -79.5 -23.4 14.2 5.7 33.1 67 67 A I B S-K 12 0C 1 -55,-0.3 2,-0.4 125,-0.2 -55,-0.2 -0.612 72.2-119.4-123.9 175.7 16.2 3.4 30.8 68 68 A L - 0 0 1 -57,-1.9 -65,-0.6 -2,-0.2 -57,-0.3 -0.946 22.4-175.2-122.4 143.3 15.8 0.8 28.1 69 69 A T > - 0 0 33 -2,-0.4 3,-1.6 -67,-0.1 50,-0.3 -0.898 43.2-103.6-128.6 159.7 16.9 -2.8 28.1 70 70 A P T 3 S+ 0 0 21 0, 0.0 -68,-0.1 0, 0.0 -2,-0.0 0.633 117.1 64.2 -51.8 -17.9 16.8 -5.6 25.4 71 71 A A T 3 S+ 0 0 63 47,-0.1 2,-0.2 2,-0.1 49,-0.0 0.780 82.1 95.1 -78.5 -30.6 13.8 -7.0 27.3 72 72 A F S < S- 0 0 34 -3,-1.6 2,-0.4 47,-0.1 47,-0.3 -0.418 73.8-129.0 -77.8 131.8 11.4 -4.1 26.7 73 73 A Y - 0 0 74 -2,-0.2 42,-0.4 45,-0.1 2,-0.3 -0.698 39.4-146.3 -71.3 128.1 8.9 -4.0 23.9 74 74 A L B -F 117 0B 0 43,-4.2 43,-1.7 -2,-0.4 2,-0.5 -0.774 22.0-150.4-113.0 141.7 9.5 -0.6 22.2 75 75 A N E -E 60 0B 43 -15,-3.0 -15,-2.3 -2,-0.3 2,-0.4 -0.891 23.7-169.2 -94.5 132.9 7.6 2.1 20.5 76 76 A I E +E 59 0B 3 -2,-0.5 19,-3.1 19,-0.3 2,-0.3 -0.998 11.4 165.6-127.6 131.5 9.7 3.9 18.0 77 77 A E E -EG 58 94B 19 -19,-2.0 -19,-3.5 -2,-0.4 2,-0.1 -0.982 34.9-115.9-146.4 134.1 8.8 7.1 16.2 78 78 A F E -EG 57 93B 2 15,-1.7 15,-0.6 -2,-0.3 -21,-0.2 -0.400 38.5-109.9 -59.4 141.4 10.6 9.7 14.1 79 79 A Q - 0 0 29 -23,-2.6 -1,-0.1 13,-0.1 13,-0.1 -0.346 24.8-125.4 -71.4 157.8 10.7 13.2 15.6 80 80 A T + 0 0 63 11,-0.1 3,-0.4 -2,-0.1 2,-0.4 -0.117 55.7 133.4-112.0 37.4 8.6 15.9 13.8 81 81 A R S S- 0 0 148 1,-0.2 -2,-0.0 0, 0.0 7,-0.0 -0.705 77.4 -6.6 -86.2 130.7 11.0 18.7 12.9 82 82 A D S S+ 0 0 124 -2,-0.4 -1,-0.2 1,-0.1 6,-0.0 0.929 85.9 173.4 58.6 54.4 10.8 20.2 9.5 83 83 A L - 0 0 17 -3,-0.4 -1,-0.1 1,-0.1 5,-0.1 -0.458 36.7 -94.4 -88.7 163.0 8.5 17.8 7.9 84 84 A P >> - 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