==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 01-MAR-96 3SSI . COMPND 2 MOLECULE: STREPTOMYCES SUBTILISIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES ALBOGRISEOLUS; . AUTHOR T.SUZUKI,T.NONAKA,Y.MITSUI . 108 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5982.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 27.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.9 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 . 9 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.9 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 0 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 2 0 0 0 0 1 0 1 1 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 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 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 6 A L 0 0 233 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.1 16.6 24.8 39.4 2 7 A Y - 0 0 145 29,-0.1 81,-0.1 0, 0.0 29,-0.1 -0.884 360.0 -87.7-138.3 159.9 18.6 22.4 41.5 3 8 A A - 0 0 51 -2,-0.3 79,-0.2 79,-0.1 81,-0.1 -0.627 59.6-115.3 -68.7 124.8 17.7 19.1 43.2 4 9 A P - 0 0 61 0, 0.0 79,-2.9 0, 0.0 80,-0.3 -0.296 31.2-173.4 -68.8 149.9 16.4 20.3 46.6 5 10 A S + 0 0 7 26,-0.4 25,-1.9 76,-0.3 26,-0.8 -0.835 26.7 139.9-142.3 96.9 18.0 19.5 50.0 6 11 A A E +AB 29 80A 43 74,-2.1 74,-3.1 -2,-0.3 2,-0.3 -0.964 19.6 172.5-147.0 127.4 15.9 20.7 52.9 7 12 A L E -AB 28 79A 8 21,-2.7 21,-2.9 -2,-0.3 2,-0.4 -0.896 23.9-151.0-136.8 155.2 15.4 18.9 56.3 8 13 A V E -AB 27 78A 63 70,-1.9 70,-1.9 -2,-0.3 2,-0.4 -0.998 17.7-165.3-126.0 122.0 13.9 19.3 59.8 9 14 A L E -AB 26 77A 1 17,-2.8 17,-2.3 -2,-0.4 2,-0.4 -0.915 6.2-175.2-111.1 136.9 15.5 17.3 62.6 10 15 A T E -AB 25 76A 30 66,-2.0 66,-2.6 -2,-0.4 2,-0.4 -0.990 4.8-168.1-131.3 142.8 13.8 16.9 65.9 11 16 A V E +AB 24 75A 0 13,-2.0 13,-1.8 -2,-0.4 12,-1.6 -0.978 13.5 160.6-130.8 142.2 15.0 15.2 69.1 12 17 A G E - B 0 74A 2 62,-1.5 62,-3.4 -2,-0.4 2,-0.4 -0.975 45.6 -99.3-156.6 150.7 13.1 14.3 72.2 13 18 A K E S+ B 0 73A 88 -2,-0.3 8,-0.4 60,-0.3 2,-0.3 -0.648 82.6 76.6 -75.7 126.5 13.6 11.9 75.2 14 19 A G S S- 0 0 17 58,-0.7 6,-0.2 -2,-0.4 3,-0.1 -0.976 79.3-104.5 162.2-167.3 11.6 8.8 74.4 15 20 A V S S+ 0 0 73 1,-0.4 2,-0.3 -2,-0.3 76,-0.1 0.502 91.6 19.7-131.8 -2.5 11.6 5.6 72.4 16 21 A S S >> S- 0 0 36 58,-0.1 3,-1.0 74,-0.1 4,-0.7 -0.972 80.6-103.7-161.4 156.5 9.2 6.2 69.5 17 22 A A T 34 S+ 0 0 58 -2,-0.3 3,-0.2 1,-0.3 59,-0.0 0.725 122.1 54.5 -59.2 -23.0 7.5 9.2 67.8 18 23 A T T 34 S+ 0 0 141 1,-0.2 -1,-0.3 3,-0.1 3,-0.0 0.836 118.5 33.0 -78.3 -33.5 4.3 8.4 69.6 19 24 A T T <4 S+ 0 0 89 -3,-1.0 2,-0.4 1,-0.1 -2,-0.2 0.158 106.3 73.6-108.4 12.0 6.1 8.5 73.1 20 25 A A < - 0 0 9 -4,-0.7 -6,-0.2 -6,-0.2 -1,-0.1 -0.904 69.7-145.9-132.7 105.4 8.8 11.1 72.6 21 26 A A - 0 0 70 -2,-0.4 2,-1.0 -8,-0.4 -8,-0.2 -0.399 29.2-107.8 -67.3 140.7 7.7 14.7 72.5 22 27 A P + 0 0 96 0, 0.0 -10,-0.2 0, 0.0 -1,-0.1 -0.634 45.1 168.9 -73.2 104.8 9.8 17.0 70.2 23 28 A E + 0 0 111 -12,-1.6 2,-0.3 -2,-1.0 -11,-0.2 0.890 66.1 20.0 -83.1 -45.7 11.9 19.1 72.6 24 29 A R E -A 11 0A 81 -13,-1.8 -13,-2.0 2,-0.0 2,-0.3 -0.941 66.1-177.8-124.9 150.7 14.3 20.7 70.1 25 30 A A E -A 10 0A 67 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.942 1.4-175.7-152.5 124.6 14.0 21.1 66.3 26 31 A V E -A 9 0A 18 -17,-2.3 -17,-2.8 -2,-0.3 2,-0.2 -0.963 17.4-139.7-124.6 140.6 16.3 22.5 63.7 27 32 A T E -A 8 0A 62 -2,-0.4 11,-1.9 -19,-0.2 2,-0.4 -0.654 19.2-164.9 -91.4 151.8 15.9 23.1 59.9 28 33 A L E -A 7 0A 0 -21,-2.9 -21,-2.7 -2,-0.2 2,-0.4 -0.970 7.9-173.2-142.4 126.3 18.9 22.3 57.6 29 34 A T E +AC 6 35A 41 6,-3.2 6,-2.1 -2,-0.4 -23,-0.2 -0.958 11.0 170.3-120.0 133.0 19.4 23.4 54.0 30 35 A a + 0 0 24 -25,-1.9 -24,-0.1 -2,-0.4 -1,-0.1 0.363 45.4 101.6-121.9 4.2 22.3 22.2 51.8 31 36 A A S S- 0 0 20 -26,-0.8 -26,-0.4 2,-0.4 -1,-0.2 -0.983 98.8 -4.6-145.8 130.8 21.4 23.4 48.3 32 37 A P S S- 0 0 112 0, 0.0 -1,-0.1 0, 0.0 -29,-0.0 -0.978 144.2 -14.6 -73.3 -15.7 22.4 25.7 46.8 33 38 A G S S- 0 0 28 12,-0.0 -2,-0.4 0, 0.0 2,-0.3 -0.971 77.2 -86.2-146.4 160.2 24.3 26.4 50.0 34 39 A P + 0 0 72 0, 0.0 2,-0.3 0, 0.0 -4,-0.2 -0.515 63.9 129.7 -69.7 121.8 24.3 25.3 53.7 35 40 A S B +C 29 0A 64 -6,-2.1 -6,-3.2 -2,-0.3 2,-0.2 -0.914 13.0 98.7-157.8 178.6 21.9 27.4 55.9 36 41 A G S S- 0 0 41 -2,-0.3 5,-0.2 -8,-0.2 -8,-0.2 -0.595 81.8 -60.6 123.6 177.9 19.1 26.9 58.5 37 42 A T S S+ 0 0 93 -2,-0.2 -9,-0.1 3,-0.1 -1,-0.1 0.671 91.3 118.9 -73.0 -14.6 18.6 27.0 62.3 38 43 A H S > S- 0 0 8 -11,-1.9 3,-1.0 -3,-0.2 4,-0.1 -0.280 71.2-130.6 -54.4 133.2 21.0 24.2 62.7 39 44 A P T 3 S+ 0 0 94 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.740 104.7 28.3 -56.1 -33.8 24.0 25.3 64.9 40 45 A A T 3> S+ 0 0 27 64,-0.2 4,-2.8 65,-0.1 5,-0.3 -0.514 70.0 160.1-131.9 65.7 26.5 23.9 62.3 41 46 A A H <> S+ 0 0 15 -3,-1.0 4,-2.9 -5,-0.2 5,-0.2 0.932 76.1 50.2 -51.1 -49.7 24.7 24.1 58.9 42 47 A G H > S+ 0 0 40 -8,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.962 115.8 36.8 -56.3 -63.7 28.0 23.8 57.0 43 48 A S H > S+ 0 0 60 2,-0.2 4,-2.6 1,-0.2 61,-0.2 0.891 116.1 54.5 -59.7 -42.1 29.6 20.8 58.6 44 49 A A H >X S+ 0 0 0 -4,-2.8 4,-2.4 60,-0.3 3,-0.7 0.988 109.1 49.1 -54.7 -54.7 26.2 19.1 59.0 45 50 A a H 3X S+ 0 0 13 -4,-2.9 4,-2.6 -5,-0.3 -2,-0.2 0.884 112.2 48.8 -50.2 -43.3 25.7 19.6 55.2 46 51 A A H 3X S+ 0 0 58 -4,-2.3 4,-2.3 1,-0.2 -1,-0.3 0.842 107.8 54.7 -67.5 -32.9 29.2 18.1 54.6 47 52 A D H S+ 0 0 3 -4,-2.4 5,-2.9 2,-0.2 4,-0.4 0.952 112.2 52.4 -66.9 -48.1 25.4 14.3 54.9 49 54 A A H ><5S+ 0 0 54 -4,-2.6 3,-2.3 1,-0.2 -2,-0.2 0.941 106.7 53.6 -54.0 -51.6 27.0 14.8 51.5 50 55 A A H 3<5S+ 0 0 90 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.869 112.2 43.8 -52.9 -39.9 29.9 12.6 52.3 51 56 A V T ><5S- 0 0 37 -4,-1.3 3,-1.1 -3,-0.3 -1,-0.3 0.397 117.8-112.3 -89.0 3.5 27.6 9.8 53.3 52 57 A G T < 5 - 0 0 55 -3,-2.3 -3,-0.2 -4,-0.4 -2,-0.1 0.781 66.0 -63.4 72.6 29.5 25.4 10.4 50.2 53 58 A G T 3 S+ 0 0 9 -2,-1.4 3,-2.4 1,-0.3 -1,-0.2 0.916 80.6 62.1 -49.3 -49.6 21.6 8.9 57.5 56 61 A N G 3 S+ 0 0 103 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.616 98.4 57.2 -56.0 -16.3 22.0 5.2 58.4 57 62 A A G < S+ 0 0 46 -3,-2.0 2,-0.4 -6,-0.1 -1,-0.3 0.288 72.3 120.2 -99.7 5.5 25.6 5.2 57.2 58 63 A L < - 0 0 14 -3,-2.4 2,-0.1 -4,-0.1 -10,-0.0 -0.619 62.3-130.3 -69.5 123.8 26.8 8.0 59.5 59 64 A T - 0 0 116 -2,-0.4 43,-2.3 42,-0.1 2,-0.6 -0.452 4.0-118.8 -84.5 157.1 29.6 6.4 61.6 60 65 A R B -E 101 0B 76 41,-0.2 2,-0.6 -2,-0.1 41,-0.2 -0.792 38.1-110.8 -91.6 118.8 30.2 6.4 65.4 61 66 A G > - 0 0 32 39,-2.0 3,-1.0 -2,-0.6 -1,-0.1 -0.372 22.7-148.2 -56.0 105.2 33.5 8.1 66.3 62 67 A E T 3 S+ 0 0 187 -2,-0.6 -1,-0.2 1,-0.3 -2,-0.0 0.777 96.7 43.8 -43.6 -41.1 35.7 5.2 67.5 63 68 A D T 3 S+ 0 0 124 2,-0.1 -1,-0.3 -3,-0.0 -2,-0.1 0.786 87.1 105.3 -79.7 -28.9 37.5 7.5 69.9 64 69 A V < - 0 0 51 -3,-1.0 2,-0.5 36,-0.1 36,-0.0 -0.316 58.5-158.8 -56.6 124.6 34.4 9.3 71.2 65 70 A M - 0 0 144 -2,-0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.944 9.5-172.5-115.4 129.9 33.7 8.0 74.7 66 71 A b - 0 0 18 -2,-0.5 2,-0.0 3,-0.0 31,-0.0 -0.932 29.2-107.6-122.9 144.4 30.3 8.2 76.3 67 72 A P - 0 0 90 0, 0.0 2,-2.0 0, 0.0 29,-0.1 -0.353 39.5-107.5 -66.0 148.5 29.2 7.4 79.9 68 73 A M + 0 0 188 2,-0.1 2,-0.2 -2,-0.0 26,-0.0 -0.373 65.8 143.1 -80.9 63.8 27.0 4.2 80.2 69 74 A V - 0 0 80 -2,-2.0 2,-0.4 2,-0.1 -3,-0.0 -0.593 44.7-146.1 -95.5 156.8 23.7 5.9 80.9 70 75 A Y + 0 0 173 -2,-0.2 24,-0.2 2,-0.1 23,-0.1 -0.744 48.5 133.1-123.8 85.2 20.4 4.5 79.5 71 76 A D - 0 0 76 22,-1.7 24,-0.4 -2,-0.4 21,-0.1 -0.761 49.5-143.4-132.9 80.8 18.4 7.7 78.9 72 77 A P - 0 0 22 0, 0.0 -58,-0.7 0, 0.0 2,-0.4 -0.030 15.8-167.5 -52.3 149.6 16.9 7.2 75.4 73 78 A V E -BD 13 92A 1 19,-1.7 19,-2.9 -60,-0.3 2,-0.6 -0.998 13.8-140.0-142.5 125.1 16.5 10.0 72.9 74 79 A L E -BD 12 91A 5 -62,-3.4 -62,-1.5 -2,-0.4 2,-0.5 -0.830 15.3-163.5 -91.9 125.5 14.5 9.8 69.6 75 80 A L E -BD 11 90A 0 15,-3.2 15,-2.5 -2,-0.6 2,-0.3 -0.932 7.9-175.5-108.6 127.3 16.0 11.5 66.6 76 81 A T E -BD 10 89A 15 -66,-2.6 -66,-2.0 -2,-0.5 2,-0.3 -0.942 6.9-173.9-121.2 149.4 13.8 12.2 63.6 77 82 A V E +BD 9 88A 1 11,-2.8 11,-2.8 -2,-0.3 2,-0.3 -0.969 11.4 169.4-142.4 123.3 14.8 13.7 60.2 78 83 A D E +BD 8 87A 59 -70,-1.9 -70,-1.9 -2,-0.3 2,-0.3 -0.917 30.7 56.4-134.4 158.0 12.3 14.6 57.4 79 84 A G E S-BD 7 86A 32 7,-1.6 7,-4.0 -2,-0.3 2,-0.4 -0.944 82.4 -36.6 129.1-147.1 12.3 16.5 54.1 80 85 A V E -BD 6 85A 35 -74,-3.1 -74,-2.1 -2,-0.3 2,-0.5 -0.971 33.8-167.0-127.2 132.4 14.3 16.1 50.9 81 86 A W E > S- D 0 84A 16 3,-3.3 3,-1.3 -2,-0.4 -76,-0.3 -0.947 81.3 -27.2-116.7 110.3 17.9 15.2 50.2 82 87 A Q T 3 S- 0 0 118 -2,-0.5 -77,-0.2 -78,-0.3 -1,-0.2 0.949 127.6 -44.5 51.8 55.3 19.0 16.0 46.6 83 88 A G T 3 S+ 0 0 50 -79,-2.9 2,-0.5 1,-0.2 -1,-0.3 0.412 118.5 109.1 75.0 -4.0 15.5 15.7 45.2 84 89 A K E < S-D 81 0A 140 -3,-1.3 -3,-3.3 -80,-0.3 -1,-0.2 -0.911 73.0-114.8-110.5 133.8 14.7 12.5 47.1 85 90 A R E -D 80 0A 226 -2,-0.5 2,-0.4 -5,-0.2 -5,-0.3 -0.405 30.2-157.6 -66.7 135.0 12.2 12.4 50.0 86 91 A V E +D 79 0A 26 -7,-4.0 -7,-1.6 -2,-0.1 2,-0.2 -0.888 22.4 163.8-116.1 139.9 13.7 11.6 53.4 87 92 A S E +D 78 0A 104 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.649 21.1 151.2-158.9 96.4 11.9 10.1 56.4 88 93 A Y E +D 77 0A 36 -11,-2.8 -11,-2.8 -2,-0.2 2,-0.3 -0.929 16.0 172.7-133.6 150.0 14.1 8.7 59.1 89 94 A E E +D 76 0A 103 -2,-0.3 2,-0.3 -13,-0.3 -13,-0.2 -0.943 4.0 176.9-158.6 138.7 14.0 8.2 62.9 90 95 A R E -D 75 0A 77 -15,-2.5 -15,-3.2 -2,-0.3 2,-0.5 -0.993 23.4-134.2-145.7 142.8 16.3 6.4 65.3 91 96 A V E -D 74 0A 68 -2,-0.3 2,-0.3 -17,-0.2 -17,-0.2 -0.882 21.8-160.1-101.6 127.5 16.5 5.9 69.0 92 97 A F E -D 73 0A 9 -19,-2.9 -19,-1.7 -2,-0.5 3,-0.1 -0.751 26.6-122.4-101.9 156.7 19.8 6.4 70.7 93 98 A S S S- 0 0 40 -2,-0.3 -22,-1.7 1,-0.3 2,-0.3 0.793 92.0 -17.6 -67.8 -26.0 20.8 5.1 74.1 94 99 A N S >> S- 0 0 11 -24,-0.2 3,-1.9 -21,-0.1 4,-1.8 -0.945 72.7 -96.5-173.2 153.5 21.6 8.7 75.2 95 100 A E H 3> S+ 0 0 57 -24,-0.4 4,-3.3 1,-0.3 5,-0.2 0.851 120.0 59.8 -46.3 -41.8 22.3 12.1 73.7 96 101 A b H 34 S+ 0 0 51 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.808 108.1 47.0 -57.7 -32.1 26.1 11.6 74.0 97 102 A E H X4 S+ 0 0 39 -3,-1.9 3,-1.0 2,-0.2 -1,-0.2 0.861 111.4 49.3 -75.9 -44.3 25.6 8.6 71.7 98 103 A M H >< S+ 0 0 0 -4,-1.8 3,-2.1 1,-0.2 8,-0.2 0.970 110.3 50.6 -58.3 -52.3 23.4 10.5 69.3 99 104 A N T 3< S+ 0 0 56 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.485 102.3 65.1 -66.0 -3.9 25.9 13.4 69.1 100 105 A A T < S+ 0 0 8 -3,-1.0 -39,-2.0 -5,-0.2 2,-0.8 0.404 80.0 87.0 -98.0 -5.2 28.6 10.8 68.4 101 106 A H B < >S-E 60 0B 23 -3,-2.1 5,-0.6 1,-0.2 -41,-0.2 -0.880 106.0 -8.7 -97.8 105.4 27.2 9.7 65.1 102 107 A G T 5S- 0 0 12 -43,-2.3 4,-0.3 -2,-0.8 -1,-0.2 0.540 88.7 -97.3 77.3 129.6 28.6 12.0 62.5 103 108 A S T 5S- 0 0 87 1,-0.2 -1,-0.1 -3,-0.1 -59,-0.1 0.851 104.5 -8.1 -46.2 -51.2 30.6 15.0 63.7 104 109 A S T 5S+ 0 0 29 -61,-0.2 -60,-0.3 -60,-0.1 -64,-0.2 0.428 102.3 96.0-135.1 1.7 27.8 17.7 63.5 105 110 A V T 5S+ 0 0 0 1,-0.2 -65,-0.1 -61,-0.2 -3,-0.1 0.982 105.9 21.9 -56.0 -59.4 24.7 16.4 61.8 106 111 A F S