==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 19-APR-02 1IW4 . COMPND 2 MOLECULE: TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HALOCYNTHIA RORETZI; . AUTHOR H.HEMMI,T.YOSHIDA,T.KUMAZAKI,N.NEMOTO,J.HASEGAWA,F.NISHIOKA, . 55 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3999.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 30 54.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 12.7 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 . 0 0.0 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 . 12 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 77 0, 0.0 2,-2.0 0, 0.0 48,-0.6 0.000 360.0 360.0 360.0 162.6 10.7 -1.6 -1.3 2 2 A H B +a 49 0A 127 46,-0.2 3,-0.2 48,-0.1 46,-0.1 -0.475 360.0 178.6 -69.6 84.6 8.0 -3.1 -3.4 3 3 A M - 0 0 93 -2,-2.0 47,-0.1 46,-0.7 46,-0.1 -0.043 44.1 -31.5 -79.6-174.7 6.6 -5.4 -0.6 4 4 A D S S- 0 0 137 1,-0.1 2,-0.3 2,-0.1 -1,-0.2 -0.126 71.8-166.4 -42.1 114.3 3.7 -7.9 -0.6 5 5 A a - 0 0 23 -3,-0.2 32,-0.1 2,-0.1 -1,-0.1 -0.818 33.6-125.3-112.6 152.1 1.1 -6.3 -3.0 6 6 A T + 0 0 7 -2,-0.3 2,-1.6 30,-0.2 31,-0.1 0.594 63.9 136.4 -66.2 -11.6 -2.5 -7.1 -3.6 7 7 A E + 0 0 158 4,-0.1 2,-0.2 30,-0.0 -2,-0.1 -0.078 51.8 73.3 -42.1 78.0 -1.6 -7.6 -7.4 8 8 A F S S- 0 0 119 -2,-1.6 3,-0.4 1,-0.1 -2,-0.1 -0.684 103.3 -48.6-160.7-147.7 -3.7 -10.8 -7.7 9 9 A N S S+ 0 0 154 1,-0.2 2,-2.5 -2,-0.2 -1,-0.1 0.999 125.4 45.0 -69.1 -71.3 -7.4 -11.8 -7.9 10 10 A P S > S- 0 0 82 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 -0.385 87.8-167.0 -75.0 69.2 -9.0 -10.0 -4.9 11 11 A L T 3 - 0 0 82 -2,-2.5 2,-1.9 -3,-0.4 27,-0.1 0.132 58.6 -29.6 -47.8 171.4 -7.3 -6.6 -5.6 12 12 A b T 3 S+ 0 0 29 25,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.184 81.1 154.2 -28.0 63.0 -7.4 -3.9 -3.0 13 13 A R < + 0 0 195 -2,-1.9 2,-0.4 -3,-0.9 -1,-0.2 -0.228 43.7 94.3 -92.4 41.5 -10.7 -5.2 -1.8 14 14 A c + 0 0 42 -2,-0.4 24,-0.4 1,-0.1 23,-0.1 -0.921 32.2 152.2-140.9 111.0 -10.0 -3.7 1.5 15 15 A N + 0 0 129 -2,-0.4 2,-1.2 22,-0.1 20,-0.1 0.840 35.1 117.7-101.3 -50.3 -11.2 -0.3 2.6 16 16 A K - 0 0 143 1,-0.2 2,-2.5 2,-0.1 -1,-0.1 0.254 49.4-170.0 -20.4 57.5 -11.5 -0.6 6.4 17 17 A M + 0 0 120 -2,-1.2 -1,-0.2 1,-0.2 17,-0.1 -0.374 55.0 89.6 -65.1 78.6 -8.8 2.1 6.7 18 18 A L S S+ 0 0 133 -2,-2.5 -1,-0.2 16,-0.1 -2,-0.1 -0.148 79.5 37.3-170.9 59.4 -8.3 1.8 10.4 19 19 A G S S+ 0 0 53 1,-0.3 -2,-0.1 0, 0.0 16,-0.1 0.049 84.7 75.5-169.1 -70.3 -5.5 -0.8 11.2 20 20 A D - 0 0 82 14,-0.2 -1,-0.3 1,-0.1 14,-0.1 0.146 47.4-165.9 -54.4 178.3 -2.4 -1.1 9.0 21 21 A L + 0 0 55 13,-0.2 31,-0.7 12,-0.2 33,-0.4 -0.257 17.8 171.1-170.3 66.1 0.4 1.4 9.1 22 22 A I E -B 33 0A 2 11,-1.9 11,-0.6 29,-0.2 2,-0.5 -0.275 32.1-129.8 -79.7 169.2 2.8 1.0 6.1 23 23 A d E +B 32 0A 15 27,-0.4 27,-0.6 9,-0.2 2,-0.4 -0.816 34.4 175.8-123.2 87.8 5.6 3.3 5.1 24 24 A A E +BC 31 49A 0 7,-1.7 7,-3.3 -2,-0.5 2,-0.3 -0.774 5.8 179.4-101.0 141.5 5.2 4.1 1.4 25 25 A V E - C 0 48A 47 23,-3.0 23,-1.5 -2,-0.4 5,-0.3 -0.969 12.9-170.5-136.4 149.5 7.4 6.4 -0.7 26 26 A I - 0 0 51 -2,-0.3 2,-3.4 21,-0.1 3,-0.1 -0.689 67.5 -63.4-145.2 87.7 7.4 7.4 -4.3 27 27 A G S S- 0 0 88 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 -0.272 131.5 -6.3 70.2 -58.3 10.4 9.5 -5.5 28 28 A D S S+ 0 0 159 -2,-3.4 2,-0.4 1,-0.1 -1,-0.3 0.075 115.4 93.0-154.1 24.2 9.5 12.3 -3.2 29 29 A A + 0 0 51 -3,-0.1 2,-0.6 2,-0.1 -3,-0.1 -0.722 45.5 170.0-127.4 82.2 6.1 11.3 -1.7 30 30 A K + 0 0 137 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.3 -0.838 17.3 137.7 -97.6 117.0 6.7 9.4 1.6 31 31 A E E -B 24 0A 101 -7,-3.3 -7,-1.7 -2,-0.6 2,-0.1 -0.990 50.1-102.9-155.0 154.6 3.5 8.8 3.6 32 32 A E E -B 23 0A 57 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.444 30.8-159.0 -79.4 154.0 1.8 6.0 5.6 33 33 A H E -B 22 0A 28 -11,-0.6 -11,-1.9 1,-0.1 3,-0.4 -0.985 18.6-173.4-139.6 128.3 -1.0 3.9 4.2 34 34 A R S S+ 0 0 95 -2,-0.4 2,-2.4 1,-0.2 -14,-0.2 0.957 89.7 51.8 -80.0 -56.9 -3.7 1.9 6.0 35 35 A N >> + 0 0 22 1,-0.2 4,-1.3 -20,-0.1 3,-0.9 -0.402 69.0 171.4 -79.9 64.2 -5.3 0.2 3.0 36 36 A M H 3> S+ 0 0 30 -2,-2.4 4,-1.8 -3,-0.4 -30,-0.2 0.781 77.6 56.7 -45.1 -30.0 -1.9 -1.0 1.7 37 37 A c H 3> S+ 0 0 7 2,-0.2 4,-2.8 1,-0.2 -25,-0.5 0.935 97.2 58.3 -70.5 -44.7 -3.9 -2.9 -0.8 38 38 A A H <> S+ 0 0 35 -3,-0.9 4,-1.8 -24,-0.4 -1,-0.2 0.805 109.1 49.8 -52.9 -27.9 -5.7 0.2 -2.1 39 39 A L H X S+ 0 0 21 -4,-1.3 4,-0.7 2,-0.2 8,-0.3 0.911 109.3 47.7 -75.7 -47.7 -2.1 1.3 -2.9 40 40 A a H < S+ 0 0 4 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.793 120.1 40.0 -65.3 -29.2 -1.1 -1.8 -4.6 41 41 A b H < S+ 0 0 49 -4,-2.8 -1,-0.2 1,-0.1 -2,-0.2 0.799 127.5 31.8 -88.1 -34.9 -4.3 -1.7 -6.7 42 42 A E H < S+ 0 0 166 -4,-1.8 -2,-0.2 -5,-0.4 -1,-0.1 0.057 91.1 120.4-112.7 25.2 -4.3 2.1 -7.3 43 43 A H < - 0 0 51 -4,-0.7 -3,-0.0 1,-0.1 -4,-0.0 -0.385 65.6-121.5 -85.1 167.4 -0.5 2.8 -7.3 44 44 A P S S- 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.996 91.9 -23.8 -70.3 -68.6 1.3 4.4 -10.3 45 45 A G S S- 0 0 76 0, 0.0 -5,-0.1 0, 0.0 -2,-0.0 -0.010 127.0 -41.0-136.9 29.2 4.0 1.8 -11.1 46 46 A G - 0 0 17 -7,-0.2 -6,-0.1 2,-0.0 -5,-0.0 0.762 66.2-126.7 108.4 77.7 4.3 -0.1 -7.8 47 47 A F - 0 0 31 -8,-0.3 2,-1.0 1,-0.1 -44,-0.2 -0.148 21.6-124.5 -51.0 142.9 4.3 2.1 -4.7 48 48 A E E + C 0 25A 77 -23,-1.5 -23,-3.0 -46,-0.1 2,-0.3 -0.785 44.1 162.3 -97.5 96.9 7.3 1.5 -2.4 49 49 A Y E -aC 2 24A 0 -2,-1.0 -46,-0.7 -48,-0.6 2,-0.4 -0.792 28.8-158.2-115.2 159.3 6.0 0.6 1.0 50 50 A S - 0 0 46 -27,-0.6 -27,-0.4 -2,-0.3 4,-0.3 -0.892 25.9-128.4-137.8 101.0 7.5 -1.0 4.0 51 51 A N + 0 0 77 -2,-0.4 -29,-0.2 -29,-0.2 -47,-0.0 -0.237 67.2 70.9 -53.2 129.0 5.1 -2.5 6.5 52 52 A G S S- 0 0 27 -31,-0.7 2,-2.6 3,-0.1 3,-0.5 -0.465 94.7 -71.4 137.5 151.5 5.7 -1.4 10.0 53 53 A P S S+ 0 0 120 0, 0.0 -31,-0.1 0, 0.0 -2,-0.1 -0.407 84.7 117.9 -70.8 73.6 5.4 1.7 12.2 54 54 A d 0 0 85 -2,-2.6 -32,-0.1 -33,-0.4 -31,-0.1 0.517 360.0 360.0-113.9 -14.6 8.2 3.6 10.6 55 55 A E 0 0 82 -3,-0.5 -1,-0.1 -34,-0.3 -24,-0.1 -0.914 360.0 360.0-133.0 360.0 6.3 6.6 9.3