==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-SEP-11 3VHQ . COMPND 2 MOLECULE: TK-SUBTILISIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS KODAKARENSIS; . AUTHOR R.UEHARA,Y.TAKEUCHI,S.TANAKA,H.MATSUMURA,Y.KOGA,K.TAKANO,S.K . 385 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14050.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 1.0 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 . 30 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 20.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 1 2 1 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 4 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 PARALLEL BRIDGES PER LADDER . 5 2 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 1 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 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 4 A N 0 0 180 0, 0.0 41,-3.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-115.3 -5.1 -4.3 -0.2 2 5 A T E -A 41 0A 83 39,-0.3 2,-0.3 40,-0.1 22,-0.0 -0.718 360.0-168.6 -89.8 121.5 -6.0 -3.2 3.5 3 6 A I E -A 40 0A 50 37,-3.3 37,-2.5 -2,-0.4 2,-0.5 -0.804 19.2-129.3-105.6 152.6 -8.5 -0.3 4.1 4 7 A R E +A 39 0A 60 -2,-0.3 56,-0.9 35,-0.2 2,-0.3 -0.853 34.9 170.2 -99.4 129.3 -9.3 1.5 7.3 5 8 A V E -AB 38 59A 0 33,-3.1 33,-2.9 -2,-0.5 2,-0.5 -0.920 29.7-132.4-136.9 160.7 -13.0 1.8 8.1 6 9 A I E -AB 37 58A 0 52,-2.8 52,-1.6 -2,-0.3 2,-0.5 -0.961 21.2-157.2-123.9 116.0 -15.0 2.9 11.2 7 10 A V E -AB 36 57A 0 29,-3.1 29,-2.2 -2,-0.5 2,-0.5 -0.766 8.2-147.9 -99.0 125.2 -17.8 0.7 12.2 8 11 A S E -AB 35 56A 14 48,-2.8 47,-2.3 -2,-0.5 48,-1.4 -0.813 36.4-170.6 -85.0 128.6 -20.8 1.9 14.3 9 12 A V E - B 0 54A 3 25,-2.7 2,-0.8 -2,-0.5 45,-0.2 -0.869 42.4-129.5-132.3 155.4 -21.8 -1.0 16.5 10 13 A D >> - 0 0 57 43,-2.3 4,-2.6 -2,-0.3 3,-1.9 -0.938 29.6-153.7 -92.0 107.4 -24.3 -2.7 18.9 11 14 A K T 34 S+ 0 0 128 -2,-0.8 -1,-0.1 1,-0.3 24,-0.0 0.623 89.7 63.6 -63.6 -15.3 -21.8 -3.7 21.7 12 15 A A T 34 S+ 0 0 77 1,-0.1 -1,-0.3 41,-0.1 41,-0.0 0.663 120.3 19.8 -72.5 -27.7 -24.2 -6.6 22.7 13 16 A K T <4 S+ 0 0 132 -3,-1.9 2,-0.8 40,-0.1 -2,-0.2 0.568 90.9 107.3-122.0 -15.0 -23.8 -8.3 19.3 14 17 A F < - 0 0 21 -4,-2.6 39,-0.2 39,-0.3 3,-0.1 -0.506 49.3-164.2 -72.7 110.2 -20.6 -7.0 17.6 15 18 A N >> - 0 0 75 -2,-0.8 3,-3.3 37,-0.6 4,-0.5 -0.784 8.5-164.3 -97.4 100.3 -18.1 -9.8 17.8 16 19 A P H >> S+ 0 0 42 0, 0.0 4,-1.8 0, 0.0 3,-1.4 0.789 88.1 70.5 -48.3 -37.2 -14.6 -8.4 17.0 17 20 A H H 3> S+ 0 0 147 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.759 88.7 64.3 -52.1 -28.1 -13.4 -12.0 16.4 18 21 A E H <> S+ 0 0 84 -3,-3.3 4,-0.7 2,-0.2 -1,-0.3 0.860 103.1 46.7 -64.2 -33.6 -15.6 -11.8 13.3 19 22 A V H X<>S+ 0 0 0 -3,-1.4 5,-1.8 -4,-0.5 3,-1.0 0.933 111.2 48.7 -76.2 -34.8 -13.3 -9.1 11.9 20 23 A L H ><5S+ 0 0 97 -4,-1.8 3,-1.5 1,-0.3 -2,-0.2 0.873 104.2 65.1 -66.6 -29.4 -10.1 -11.0 12.8 21 24 A G H 3<5S+ 0 0 67 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.737 100.7 48.4 -61.2 -28.0 -11.8 -13.9 11.1 22 25 A I T <<5S- 0 0 32 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.061 128.5 -90.2-101.9 22.1 -11.8 -12.2 7.7 23 26 A G T < 5S+ 0 0 63 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.544 91.1 121.1 83.8 8.7 -8.1 -11.1 7.8 24 27 A G < - 0 0 9 -5,-1.8 2,-0.3 -6,-0.2 -1,-0.2 -0.338 47.8-142.5 -92.4 177.6 -8.9 -7.7 9.5 25 28 A H E -C 39 0A 84 14,-2.7 14,-2.1 -2,-0.1 2,-0.7 -0.962 18.6-114.9-138.9 159.8 -7.7 -6.1 12.7 26 29 A I E +C 38 0A 40 -2,-0.3 12,-0.2 12,-0.2 3,-0.1 -0.851 32.0 175.0 -89.7 121.0 -9.1 -3.9 15.4 27 30 A V E - 0 0 30 10,-2.5 2,-0.4 -2,-0.7 11,-0.2 0.897 63.6 -2.7 -90.9 -50.3 -7.3 -0.6 15.4 28 31 A Y E -C 37 0A 20 9,-1.6 9,-3.0 102,-0.1 2,-0.7 -0.925 52.3-152.9-152.3 125.8 -9.1 1.4 18.0 29 32 A Q E -C 36 0A 109 -2,-0.4 7,-0.2 7,-0.2 -3,-0.0 -0.834 29.0-129.7 -95.8 109.3 -12.1 0.9 20.2 30 33 A F - 0 0 7 5,-1.5 5,-0.2 -2,-0.7 159,-0.0 -0.328 12.4-159.0 -58.5 133.1 -13.8 4.2 21.1 31 34 A K S S+ 0 0 121 1,-0.1 -1,-0.1 3,-0.1 -2,-0.0 0.799 89.2 35.9 -77.1 -35.7 -14.4 4.6 24.9 32 35 A L S S+ 0 0 47 1,-0.1 -1,-0.1 3,-0.0 -2,-0.1 0.489 117.3 43.5-106.5 -5.8 -17.1 7.2 24.5 33 36 A I S S- 0 0 8 2,-0.2 2,-2.0 208,-0.0 -1,-0.1 -0.983 85.6-112.2-134.3 149.3 -19.0 6.2 21.4 34 37 A P S S+ 0 0 69 0, 0.0 -25,-2.7 0, 0.0 2,-0.3 -0.500 80.9 102.3 -77.3 75.8 -20.2 2.7 20.3 35 38 A A E -A 8 0A 2 -2,-2.0 -5,-1.5 -27,-0.3 2,-0.3 -0.976 52.1-153.4-155.2 157.0 -17.8 2.5 17.3 36 39 A V E -AC 7 29A 4 -29,-2.2 -29,-3.1 -2,-0.3 2,-0.5 -0.999 15.9-133.2-141.9 137.4 -14.5 0.8 16.3 37 40 A V E -AC 6 28A 0 -9,-3.0 -10,-2.5 -2,-0.3 -9,-1.6 -0.779 36.5-179.4 -86.0 130.4 -11.8 1.7 13.9 38 41 A V E -AC 5 26A 0 -33,-2.9 -33,-3.1 -2,-0.5 2,-0.5 -0.960 28.5-141.8-130.4 145.8 -10.8 -1.5 11.8 39 42 A D E +AC 4 25A 17 -14,-2.1 -14,-2.7 -2,-0.3 -35,-0.2 -0.950 32.3 168.6 -96.7 125.9 -8.4 -2.5 9.1 40 43 A V E -A 3 0A 0 -37,-2.5 -37,-3.3 -2,-0.5 -16,-0.1 -0.997 45.4-100.7-131.2 143.8 -9.9 -5.0 6.6 41 44 A P E > -A 2 0A 30 0, 0.0 3,-1.6 0, 0.0 -39,-0.3 -0.401 43.5-121.6 -50.3 136.9 -8.8 -6.3 3.1 42 45 A A G > S+ 0 0 48 -41,-3.8 3,-1.1 1,-0.3 4,-0.3 0.821 108.8 60.8 -55.9 -35.5 -10.9 -4.1 0.7 43 46 A N G 3 S+ 0 0 145 -42,-0.3 -1,-0.3 1,-0.2 4,-0.1 0.476 102.7 54.2 -74.3 2.6 -12.5 -7.1 -1.0 44 47 A A G X> S+ 0 0 2 -3,-1.6 4,-1.1 2,-0.1 3,-0.7 0.383 74.0 97.4-115.3 0.1 -14.0 -8.1 2.4 45 48 A V H <> S+ 0 0 14 -3,-1.1 4,-1.5 -4,-0.3 5,-0.2 0.802 79.1 61.9 -56.7 -32.4 -15.8 -4.9 3.4 46 49 A G H 3> S+ 0 0 40 -4,-0.3 4,-0.7 1,-0.2 -1,-0.3 0.908 100.7 52.9 -63.7 -39.1 -19.1 -6.4 2.1 47 50 A K H <4 S+ 0 0 119 -3,-0.7 3,-0.4 1,-0.2 4,-0.3 0.831 102.0 61.2 -66.2 -29.1 -18.7 -9.1 4.7 48 51 A L H >< S+ 0 0 0 -4,-1.1 3,-2.0 1,-0.2 -1,-0.2 0.927 98.8 53.4 -60.3 -51.2 -18.4 -6.4 7.4 49 52 A K H 3< S+ 0 0 114 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.738 107.6 56.4 -53.1 -26.7 -21.8 -4.8 6.8 50 53 A K T 3< S+ 0 0 172 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.488 82.6 106.6 -89.3 -8.9 -23.2 -8.3 7.2 51 54 A M S X S- 0 0 17 -3,-2.0 3,-1.9 -4,-0.3 -37,-0.1 -0.416 81.6 -93.6 -74.9 146.9 -21.9 -9.1 10.7 52 55 A P T 3 S+ 0 0 73 0, 0.0 -37,-0.6 0, 0.0 -1,-0.1 -0.322 109.9 17.2 -53.8 133.6 -24.1 -9.1 13.7 53 56 A G T 3 S+ 0 0 17 1,-0.2 -43,-2.3 -39,-0.2 2,-0.8 0.455 86.7 130.6 85.9 1.9 -24.2 -5.9 15.5 54 57 A V E < +B 9 0A 20 -3,-1.9 -45,-0.2 -45,-0.2 -1,-0.2 -0.813 22.9 167.9 -87.2 108.4 -22.8 -3.8 12.6 55 58 A E E + 0 0 142 -47,-2.3 2,-0.3 -2,-0.8 -46,-0.2 0.780 64.6 1.8 -89.7 -29.2 -25.1 -0.8 12.2 56 59 A K E -B 8 0A 97 -48,-1.4 -48,-2.8 2,-0.0 2,-0.5 -0.977 51.6-155.5-162.8 139.0 -22.9 1.3 9.8 57 60 A V E -B 7 0A 21 -2,-0.3 2,-0.4 -50,-0.2 -50,-0.2 -0.993 20.6-177.3-118.0 123.7 -19.5 1.1 8.0 58 61 A E E -B 6 0A 16 -52,-1.6 -52,-2.8 -2,-0.5 2,-0.1 -0.973 23.6-122.8-125.1 138.3 -18.0 4.5 7.1 59 62 A F E -B 5 0A 107 -2,-0.4 2,-1.1 -54,-0.2 -54,-0.2 -0.314 34.3-100.4 -76.2 159.1 -14.7 5.1 5.2 60 63 A D - 0 0 42 -56,-0.9 -56,-0.1 124,-0.1 -1,-0.1 -0.735 45.1-160.9 -86.3 97.9 -11.9 7.1 6.7 61 64 A H - 0 0 73 -2,-1.1 123,-2.8 122,-0.1 2,-0.4 -0.086 12.0-114.0 -74.6 176.1 -12.0 10.6 5.2 62 65 A Q E -D 183 0B 127 121,-0.2 168,-0.4 122,-0.1 2,-0.3 -0.888 24.2-176.3-120.3 134.2 -9.3 13.2 5.1 63 66 A A E -D 182 0B 3 119,-2.8 119,-2.6 -2,-0.4 2,-0.3 -0.880 13.2-152.6-117.7 168.7 -9.0 16.6 6.7 64 67 A V E -DE 181 227B 56 163,-2.8 163,-1.7 -2,-0.3 117,-0.2 -0.977 21.9 -96.1-144.7 149.6 -6.3 19.1 6.3 65 68 A L E - E 0 226B 9 115,-2.1 161,-0.2 -2,-0.3 162,-0.1 -0.103 26.0-151.5 -50.6 154.0 -4.5 22.0 8.0 66 69 A L + 0 0 5 159,-1.3 249,-1.6 247,-0.1 2,-0.4 0.068 63.5 87.2-129.7 24.2 -5.8 25.4 7.2 67 70 A G + 0 0 3 158,-0.2 246,-0.2 248,-0.2 77,-0.1 -0.970 46.8 177.3-125.3 144.9 -2.7 27.6 7.7 68 71 A K E -F 312 0C 121 244,-2.5 244,-2.6 -2,-0.4 -2,-0.0 -0.960 38.1 -86.4-140.9 152.4 -0.0 28.3 5.1 69 72 A P E -F 311 0C 52 0, 0.0 2,-0.4 0, 0.0 242,-0.3 -0.258 31.9-133.3 -64.1 143.7 3.1 30.6 5.2 70 73 A S 0 0 20 240,-2.3 240,-0.3 229,-0.1 227,-0.0 -0.813 360.0 360.0 -86.6 143.9 3.0 34.4 4.5 71 74 A W 0 0 270 -2,-0.4 -1,-0.1 240,-0.0 240,-0.0 -0.235 360.0 360.0-132.9 360.0 5.8 35.6 2.1 72 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 73 82 A P 0 0 162 0, 0.0 87,-0.9 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -59.9 14.2 39.3 19.3 74 83 A A - 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