==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-SEP-06 2IFW . COMPND 2 MOLECULE: SCYTALIDOPEPSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: SCYTALIDIUM LIGNICOLA; . AUTHOR B.PILLAI,M.M.CHERNEY,K.HIRAGA,K.TAKADA,K.ODA,M.N.JAMES . 424 4 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15288.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 209 49.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 2.4 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 . 27 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 4.2 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+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 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 . 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 . 1 11 6 0 0 8 4 6 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 . 2 4 0 0 0 0 4 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 T 0 0 58 0, 0.0 186,-3.4 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0-147.7 1.8 28.6 23.6 2 2 A V E +A 186 0A 17 184,-0.3 184,-0.2 1,-0.2 3,-0.2 -0.672 360.0 164.3 -78.7 111.4 4.5 26.0 24.3 3 3 A E E S+ 0 0 8 182,-1.7 2,-0.5 -2,-0.7 209,-0.2 0.869 76.0 26.1 -90.8 -43.9 7.4 26.4 21.9 4 4 A S E +A 185 0A 2 181,-2.0 181,-2.4 1,-0.1 -1,-0.3 -0.989 61.9 177.0-122.3 116.9 10.0 24.2 23.8 5 5 A N + 0 0 4 -2,-0.5 132,-2.1 179,-0.2 2,-0.4 0.462 59.3 77.0 -97.7 -5.4 8.5 21.5 26.1 6 6 A W E -C 136 0B 0 177,-0.3 2,-0.4 130,-0.2 130,-0.2 -0.874 53.7-177.2-107.4 139.1 11.7 19.9 27.3 7 7 A G E +C 135 0B 0 128,-1.0 128,-2.4 -2,-0.4 2,-0.3 -1.000 46.0 36.3-132.6 130.9 14.0 21.4 30.0 8 8 A G E S-CD 134 182B 0 174,-2.5 174,-2.1 -2,-0.4 2,-0.5 -0.954 90.5 -17.2 139.0-153.7 17.3 19.9 31.0 9 9 A A E -CD 133 181B 1 124,-1.7 124,-2.0 -2,-0.3 2,-0.4 -0.858 45.2-177.8-103.0 127.6 20.3 17.9 29.7 10 10 A I E -CD 132 180B 2 170,-2.3 170,-3.4 -2,-0.5 2,-0.5 -0.988 9.0-160.3-125.1 122.0 20.3 16.2 26.3 11 11 A L E -C 131 0B 5 120,-3.2 120,-1.4 -2,-0.4 2,-0.6 -0.874 6.4-153.8-100.8 130.6 23.3 14.2 25.1 12 12 A I E +C 130 0B 57 -2,-0.5 118,-0.2 166,-0.2 2,-0.2 -0.924 47.1 101.0-105.9 114.6 23.6 13.5 21.4 13 13 A G - 0 0 33 116,-2.0 2,-0.3 -2,-0.6 3,-0.0 -0.505 60.2 -89.4-153.9-136.2 25.5 10.3 20.6 14 14 A S S S+ 0 0 62 -2,-0.2 115,-0.2 1,-0.1 114,-0.1 -0.974 85.4 22.5-155.7 161.6 25.1 6.7 19.7 15 15 A D - 0 0 82 112,-0.4 155,-1.0 -2,-0.3 114,-0.2 0.743 69.6-178.7 49.0 36.3 24.6 3.2 21.2 16 16 A F E +J 169 0C 3 112,-2.0 153,-0.3 153,-0.3 -1,-0.2 -0.460 10.4 172.4 -64.9 134.9 23.3 4.6 24.5 17 17 A D E + 0 0 44 151,-3.3 78,-2.4 1,-0.3 2,-0.3 0.767 56.0 20.8-112.8 -45.9 22.6 1.8 26.9 18 18 A T E -JK 168 94C 35 150,-1.0 150,-1.8 76,-0.2 2,-0.4 -0.988 46.8-179.7-137.2 143.8 21.8 3.3 30.4 19 19 A V E +JK 167 93C 0 74,-1.6 74,-2.1 -2,-0.3 2,-0.3 -0.993 19.9 164.4-136.2 126.5 20.7 6.6 31.9 20 20 A S E +JK 166 92C 25 146,-2.5 146,-2.9 -2,-0.4 2,-0.3 -0.989 5.5 144.6-146.2 153.4 20.2 7.0 35.6 21 21 A A E - K 0 91C 3 70,-2.1 70,-3.2 -2,-0.3 2,-0.4 -0.943 36.8-119.8-170.7 172.0 19.8 9.7 38.2 22 22 A T E -JK 163 90C 14 141,-1.5 141,-2.9 -2,-0.3 2,-0.3 -0.951 31.8-177.3-124.4 143.7 18.0 10.5 41.5 23 23 A A E -JK 162 89C 2 66,-1.5 66,-3.4 -2,-0.4 2,-0.3 -0.988 21.9-119.5-144.7 152.8 15.7 13.4 41.7 24 24 A N E - K 0 88C 38 137,-0.6 64,-0.2 -2,-0.3 63,-0.1 -0.667 23.9-120.8 -95.1 147.1 13.6 15.1 44.4 25 25 A V - 0 0 2 62,-2.3 61,-3.5 59,-0.3 62,-0.1 -0.747 33.5-161.5 -86.1 117.2 9.8 15.5 44.4 26 26 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 61,-0.1 -0.306 20.7-104.8 -89.8 177.1 8.9 19.2 44.5 27 27 A S E -Q 157 0D 31 130,-2.8 130,-1.6 58,-0.1 2,-0.3 -0.681 37.5-155.7 -97.3 157.3 5.6 20.9 45.5 28 28 A A E +Q 156 0D 21 -2,-0.3 2,-0.2 31,-0.2 128,-0.2 -0.977 18.6 167.2-139.3 150.9 3.4 22.3 42.7 29 29 A S E +Q 155 0D 66 126,-1.7 126,-1.2 -2,-0.3 32,-0.1 -0.817 34.2 106.2-145.7 179.5 0.6 24.9 42.3 30 30 A G S S- 0 0 66 -2,-0.2 2,-0.1 30,-0.2 3,-0.1 0.319 91.7 -50.3 123.6 -4.0 -1.1 26.6 39.4 31 31 A G > - 0 0 39 29,-0.3 3,-0.8 1,-0.1 29,-0.5 -0.394 68.5 -71.0 121.2 158.7 -4.5 24.9 39.5 32 32 A S T 3 S+ 0 0 85 1,-0.2 29,-0.8 28,-0.2 28,-0.2 0.832 130.7 40.3 -51.2 -42.5 -5.9 21.4 39.6 33 33 A S T 3 S+ 0 0 80 27,-0.2 -1,-0.2 -3,-0.1 121,-0.1 0.582 87.2 108.6 -86.8 -14.8 -4.9 20.7 36.0 34 34 A A < + 0 0 4 -3,-0.8 26,-2.7 117,-0.1 27,-0.3 -0.338 48.8 165.8 -61.7 147.4 -1.5 22.3 35.9 35 35 A A E -Ef 59 153B 0 117,-3.1 119,-2.2 24,-0.2 2,-0.3 -0.938 25.5-179.8-155.4 176.9 1.3 19.8 35.8 36 36 A G E -E 58 0B 0 22,-1.8 22,-3.1 -2,-0.3 2,-0.3 -0.945 12.4-155.4-170.3 165.7 5.0 18.9 35.3 37 37 A T E -EG 57 136B 0 99,-0.7 99,-1.8 -2,-0.3 2,-0.4 -0.992 9.0-147.6-152.7 158.2 7.2 15.9 35.3 38 38 A A E +EG 56 135B 0 18,-2.5 18,-1.9 -2,-0.3 2,-0.3 -0.998 33.9 145.3-128.6 131.6 10.8 14.8 35.8 39 39 A W E -EG 55 134B 0 95,-2.3 95,-2.5 -2,-0.4 2,-0.3 -0.974 38.2-129.6-157.8 172.3 12.3 11.8 34.0 40 40 A V E +EG 54 133B 0 14,-2.0 14,-1.8 -2,-0.3 2,-0.3 -0.931 39.2 140.1-125.1 146.6 15.2 10.1 32.4 41 41 A G E -EG 53 132B 0 91,-1.5 91,-2.1 -2,-0.3 2,-0.4 -0.981 44.2-104.4-169.7-179.3 15.2 8.4 29.0 42 42 A I E S-EG 52 131B 0 10,-2.0 10,-1.7 -2,-0.3 89,-0.3 -0.989 78.2 -6.6-124.9 130.9 16.7 7.5 25.7 43 43 A D + 0 0 0 87,-1.4 5,-0.1 -2,-0.4 8,-0.1 0.003 65.9 118.1 74.7 176.1 15.7 9.1 22.4 44 44 A G S S+ 0 0 0 3,-2.4 376,-2.3 6,-0.2 4,-0.1 0.169 74.0 64.5 113.3 -17.2 12.9 11.6 21.8 45 45 A D S S- 0 0 2 374,-0.1 85,-0.1 2,-0.0 -33,-0.0 0.825 123.0 -0.9-102.8 -79.0 14.9 14.6 20.6 46 46 A T S S+ 0 0 17 1,-0.1 2,-0.7 343,-0.1 342,-0.2 0.805 132.4 63.4 -82.8 -28.3 16.8 13.9 17.3 47 47 A a + 0 0 4 1,-0.1 -3,-2.4 3,-0.1 3,-0.2 -0.865 64.1 173.1 -94.1 114.6 15.4 10.4 17.3 48 48 A Q + 0 0 24 -2,-0.7 -1,-0.1 1,-0.2 3,-0.1 0.446 57.0 81.9-105.5 0.9 11.6 10.8 17.0 49 49 A T S S- 0 0 78 76,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.672 102.5 -10.0 -79.6 -19.5 10.6 7.2 16.5 50 50 A A - 0 0 0 -3,-0.2 2,-0.3 74,-0.1 77,-0.2 -0.988 48.4-150.1-168.7 168.0 10.6 6.2 20.2 51 51 A I E - H 0 71B 0 20,-1.3 20,-1.3 -2,-0.3 2,-0.6 -0.952 5.7-158.2-150.7 130.5 11.5 6.9 23.7 52 52 A L E +EH 42 70B 0 -10,-1.7 -10,-2.0 -2,-0.3 2,-0.3 -0.975 43.3 143.6-102.6 118.3 12.4 4.6 26.6 53 53 A Q E -EH 41 69B 0 16,-1.8 16,-2.3 -2,-0.6 2,-0.3 -0.995 30.9-179.1-160.1 160.4 11.7 6.6 29.8 54 54 A T E +EH 40 68B 0 -14,-1.8 -14,-2.0 -2,-0.3 2,-0.3 -0.969 25.2 116.6-159.8 149.0 10.4 6.7 33.3 55 55 A G E -EH 39 67B 0 12,-1.6 12,-3.0 -2,-0.3 2,-0.3 -0.930 52.6 -83.4 177.8-157.3 9.9 9.3 36.0 56 56 A F E -EH 38 66B 0 -18,-1.9 -18,-2.5 -2,-0.3 10,-0.3 -0.964 29.0-148.3-136.4 154.1 7.2 10.9 38.1 57 57 A D E -EH 37 65B 0 8,-2.9 8,-1.6 -2,-0.3 2,-0.3 -0.758 5.2-147.9-119.9 167.4 4.8 13.7 37.4 58 58 A W E -EH 36 64B 0 -22,-3.1 -22,-1.8 -2,-0.3 2,-0.3 -0.990 5.5-156.7-136.8 141.9 3.1 16.3 39.6 59 59 A Y E > -E 35 0B 26 4,-2.1 3,-1.8 -2,-0.3 -24,-0.2 -0.878 29.5-118.0-117.4 152.4 -0.3 18.1 39.5 60 60 A G T 3 S+ 0 0 17 -26,-2.7 -29,-0.3 -29,-0.5 -28,-0.2 0.622 109.2 69.6 -61.3 -14.2 -1.4 21.4 40.9 61 61 A D T 3 S- 0 0 85 -29,-0.8 -1,-0.3 -27,-0.3 -29,-0.1 0.272 121.1-102.1 -88.3 13.4 -4.0 19.5 43.0 62 62 A G S < S+ 0 0 50 -3,-1.8 23,-0.2 1,-0.3 -2,-0.1 0.414 82.5 126.9 84.3 -2.2 -1.2 18.1 45.1 63 63 A T - 0 0 63 -4,-0.1 -4,-2.1 21,-0.1 -1,-0.3 -0.389 38.0-164.8 -85.1 167.6 -1.3 14.6 43.5 64 64 A Y E -H 58 0B 42 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.898 6.6-161.8-143.5 167.9 1.6 12.7 42.0 65 65 A D E -H 57 0B 46 -8,-1.6 -8,-2.9 -2,-0.3 2,-0.4 -0.942 10.8-149.7-154.9 135.8 2.2 9.7 39.7 66 66 A A E +H 56 0B 5 12,-0.4 12,-2.0 -2,-0.3 2,-0.3 -0.846 37.4 167.6 -99.9 144.3 5.3 7.5 39.0 67 67 A W E -HI 55 77B 0 -12,-3.0 -12,-1.6 -2,-0.4 2,-0.3 -0.948 31.8-151.0-154.3 172.9 5.3 6.2 35.4 68 68 A Y E -HI 54 76B 41 8,-2.0 8,-2.1 -2,-0.3 2,-0.3 -0.966 17.2-177.9-143.5 154.4 7.0 4.5 32.5 69 69 A E E -H 53 0B 1 -16,-2.3 -16,-1.8 -2,-0.3 2,-0.5 -0.976 27.8-160.5-158.1 143.4 6.6 4.8 28.8 70 70 A W E > -H 52 0B 4 -2,-0.3 3,-2.3 4,-0.3 -18,-0.2 -0.834 52.1-118.9-119.0 85.0 7.8 3.4 25.5 71 71 A Y E 3 S+H 51 0B 8 -20,-1.3 -20,-1.3 -2,-0.5 53,-0.1 -0.340 97.0 40.0 -53.7 147.1 6.7 6.2 23.2 72 72 A P T 3 S+ 0 0 43 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.968 107.7 78.4 -79.3 7.4 4.8 6.2 20.9 73 73 A E S < S- 0 0 100 -3,-2.3 -3,-0.1 1,-0.1 71,-0.1 -0.458 98.7 -95.2 -72.9 152.3 2.7 3.9 23.1 74 74 A V - 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