==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-OCT-09 3KGG . COMPND 2 MOLECULE: DIISOPROPYL-FLUOROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LOLIGO VULGARIS; . AUTHOR M.-M.BLUM,S.J.TOMANICEK,H.JOHN,B.L.HANSON,H.R.TERJANS,B.P.SC . 313 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13657.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 207 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 131 41.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 . 35 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 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 . 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 0 PARALLEL BRIDGES PER LADDER . 4 2 4 2 7 4 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 . 2 0 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 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 2 A E 0 0 246 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 99.8 -12.2 -23.5 42.1 2 3 A I - 0 0 69 258,-0.0 258,-0.1 0, 0.0 257,-0.1 -0.949 360.0-117.2-115.6 123.8 -10.6 -21.9 45.1 3 4 A P - 0 0 79 0, 0.0 258,-2.1 0, 0.0 2,-0.4 -0.246 28.6-160.1 -58.2 140.9 -9.0 -24.0 47.9 4 5 A V E -a 261 0A 69 256,-0.2 2,-0.3 258,-0.1 258,-0.2 -0.986 3.0-160.6-127.7 134.0 -10.6 -23.8 51.3 5 6 A I E -a 262 0A 54 256,-2.2 258,-2.8 -2,-0.4 255,-0.0 -0.855 8.3-156.1-114.1 151.2 -9.0 -24.7 54.7 6 7 A E - 0 0 154 -2,-0.3 258,-0.1 256,-0.2 256,-0.1 -0.704 21.4-178.3-126.2 78.1 -10.8 -25.4 58.0 7 8 A P - 0 0 34 0, 0.0 2,-0.5 0, 0.0 289,-0.1 -0.232 38.8 -89.0 -72.5 165.2 -8.3 -24.8 60.8 8 9 A L - 0 0 145 287,-0.1 2,-0.5 256,-0.0 287,-0.4 -0.659 41.0-155.9 -79.2 122.7 -9.1 -25.3 64.5 9 10 A F - 0 0 20 -2,-0.5 2,-0.5 285,-0.1 285,-0.2 -0.871 3.1-157.8-101.5 129.5 -10.6 -22.2 66.0 10 11 A T E -E 293 0B 64 283,-2.8 283,-1.6 -2,-0.5 2,-0.2 -0.928 17.7-126.2-111.6 125.8 -10.3 -21.7 69.8 11 12 A K E +E 292 0B 82 -2,-0.5 281,-0.3 281,-0.2 3,-0.1 -0.457 26.9 178.0 -67.0 134.6 -12.7 -19.4 71.7 12 13 A V E - 0 0 28 279,-3.3 2,-0.3 1,-0.4 280,-0.2 0.819 60.7 -29.9-103.2 -52.2 -10.9 -16.8 73.8 13 14 A T E -E 291 0B 14 278,-1.2 278,-2.8 37,-0.0 -1,-0.4 -0.975 57.9-164.0-160.9 163.4 -13.8 -14.8 75.3 14 15 A E + 0 0 76 -2,-0.3 276,-0.2 276,-0.3 275,-0.1 -0.786 53.6 73.6-143.5-173.5 -17.3 -13.7 74.5 15 16 A D + 0 0 119 273,-0.8 275,-0.2 274,-0.5 -1,-0.1 0.911 59.3 137.4 67.3 44.8 -20.1 -11.3 75.3 16 17 A I > - 0 0 1 273,-2.4 3,-2.4 272,-0.2 -1,-0.2 -0.859 55.0-130.5-124.4 92.1 -18.4 -8.3 73.7 17 18 A P T 3 S- 0 0 49 0, 0.0 19,-1.2 0, 0.0 20,-0.3 -0.175 87.5 -6.4 -46.0 114.9 -21.1 -6.4 71.7 18 19 A G T 3 S- 0 0 0 17,-0.2 268,-0.1 16,-0.2 15,-0.1 0.757 90.1-148.4 66.7 26.7 -19.8 -5.7 68.2 19 20 A A < + 0 0 0 -3,-2.4 2,-0.2 266,-0.3 15,-0.2 0.099 36.5 145.0 -30.0 119.4 -16.3 -7.1 69.0 20 21 A E E +H 33 0C 6 13,-2.2 13,-2.8 -3,-0.1 54,-0.2 -0.859 29.3 44.6-150.5-178.0 -13.8 -5.2 66.9 21 22 A G E - 0 0 2 52,-0.8 2,-0.2 -2,-0.2 -1,-0.1 0.808 58.6-166.6 42.7 54.5 -10.3 -3.7 66.7 22 23 A P E + 0 0 4 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.484 19.5 161.1 -70.2 136.8 -8.1 -6.5 68.2 23 24 A V E -H 31 0C 0 8,-2.4 8,-2.8 -2,-0.2 2,-0.4 -0.995 34.6-139.9-155.3 153.5 -4.6 -5.2 68.9 24 25 A F E -H 30 0C 3 -2,-0.3 6,-0.2 6,-0.2 53,-0.2 -0.959 22.1-145.5-116.2 134.0 -1.5 -6.0 70.9 25 26 A D > - 0 0 6 4,-2.3 3,-1.5 -2,-0.4 57,-0.1 -0.232 37.9 -86.0 -88.4-174.2 0.5 -3.3 72.7 26 27 A K T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 56,-0.0 0.673 127.6 54.3 -66.4 -18.8 4.2 -3.0 73.2 27 28 A N T 3 S- 0 0 119 2,-0.1 -1,-0.3 55,-0.0 3,-0.1 0.434 120.2-107.2 -93.3 -1.5 4.0 -5.1 76.4 28 29 A G S < S+ 0 0 41 -3,-1.5 2,-0.1 1,-0.3 -2,-0.1 0.539 70.6 146.8 88.7 5.5 2.2 -7.9 74.7 29 30 A D - 0 0 62 1,-0.1 -4,-2.3 22,-0.0 2,-0.4 -0.485 43.3-128.0 -76.6 150.4 -1.1 -7.1 76.3 30 31 A F E +HI 24 50C 1 20,-0.7 20,-2.8 -6,-0.2 2,-0.3 -0.842 27.6 177.1-106.3 132.3 -4.3 -7.7 74.2 31 32 A Y E +HI 23 49C 5 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.3 -0.917 6.5 173.8-130.4 156.5 -7.1 -5.2 73.6 32 33 A I E - I 0 48C 0 16,-2.1 16,-2.9 -2,-0.3 2,-0.3 -0.941 24.4-123.2-150.2 165.0 -10.4 -5.1 71.7 33 34 A V E -HI 20 47C 0 -13,-2.8 -13,-2.2 -2,-0.3 14,-0.2 -0.851 3.1-153.3-118.3 154.6 -13.2 -2.7 71.4 34 35 A A E > + I 0 46C 1 12,-2.7 12,-1.8 -2,-0.3 3,-0.9 -0.828 19.9 171.7-124.5 86.8 -17.0 -3.0 72.0 35 36 A P T 3 S+ 0 0 15 0, 0.0 10,-0.3 0, 0.0 9,-0.3 0.778 71.7 57.8 -68.0 -28.5 -18.6 -0.3 69.8 36 37 A E T 3 + 0 0 112 -19,-1.2 2,-0.4 7,-0.1 -18,-0.2 0.245 69.1 124.2 -91.3 13.2 -22.2 -1.5 70.3 37 38 A V < - 0 0 27 -3,-0.9 7,-2.3 -20,-0.3 2,-0.4 -0.602 43.4-171.8 -72.6 128.1 -22.3 -1.2 74.1 38 39 A E E -K 43 0D 118 -2,-0.4 2,-0.5 5,-0.2 3,-0.1 -0.964 23.9-161.7-130.4 144.3 -25.2 1.1 74.9 39 40 A V E > S-K 42 0D 81 3,-2.4 3,-1.3 -2,-0.4 -2,-0.0 -0.965 84.0 -16.8-123.0 112.0 -26.6 2.8 78.0 40 41 A N T 3 S- 0 0 156 -2,-0.5 -1,-0.2 1,-0.3 0, 0.0 0.918 126.3 -54.9 61.6 45.3 -30.2 4.0 77.7 41 42 A G T 3 S+ 0 0 62 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.450 117.4 111.8 70.4 -1.4 -30.3 3.8 73.9 42 43 A K E < S-K 39 0D 153 -3,-1.3 -3,-2.4 1,-0.1 -1,-0.2 -0.777 78.9 -91.7-106.0 150.5 -27.2 6.1 73.7 43 44 A P E +K 38 0D 40 0, 0.0 26,-0.3 0, 0.0 -5,-0.2 -0.282 46.9 160.2 -58.5 138.2 -23.7 5.1 72.6 44 45 A A + 0 0 7 -7,-2.3 27,-0.1 -9,-0.3 -6,-0.1 -0.166 17.7 175.6-153.3 43.1 -21.4 3.9 75.4 45 46 A G - 0 0 0 25,-2.3 25,-0.3 -10,-0.3 2,-0.3 -0.110 12.7-152.4 -54.0 151.8 -18.7 2.0 73.6 46 47 A E E -I 34 0C 45 -12,-1.8 -12,-2.7 16,-0.2 2,-0.5 -0.874 17.1-138.0-130.5 162.3 -15.8 0.6 75.5 47 48 A I E -IJ 33 61C 0 14,-2.5 13,-2.1 -2,-0.3 14,-1.4 -0.983 32.4-166.9-117.4 121.0 -12.1 -0.3 75.1 48 49 A L E -IJ 32 59C 8 -16,-2.9 -16,-2.1 -2,-0.5 2,-0.5 -0.845 20.4-146.8-116.9 150.0 -11.2 -3.6 76.9 49 50 A R E -IJ 31 58C 73 9,-3.0 9,-2.0 -2,-0.3 2,-0.4 -0.919 21.7-153.5-107.2 135.3 -8.1 -5.4 77.8 50 51 A I E -IJ 30 57C 2 -20,-2.8 2,-0.8 -2,-0.5 -20,-0.7 -0.935 12.7-134.5-115.0 133.1 -8.4 -9.2 77.7 51 52 A D > - 0 0 53 5,-2.4 4,-2.6 -2,-0.4 5,-0.2 -0.761 14.4-155.1 -83.3 115.0 -6.3 -11.6 79.9 52 53 A L T 4 S+ 0 0 63 -2,-0.8 -1,-0.2 2,-0.2 -23,-0.0 0.744 87.8 55.0 -64.1 -22.7 -5.3 -14.3 77.4 53 54 A K T 4 S+ 0 0 186 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.992 127.6 12.1 -72.7 -64.5 -4.8 -16.8 80.1 54 55 A T T 4 S- 0 0 92 2,-0.1 -2,-0.2 -41,-0.0 3,-0.1 0.731 93.7-126.5 -86.6 -26.5 -8.3 -16.7 81.8 55 56 A G < + 0 0 10 -4,-2.6 -41,-0.2 1,-0.3 2,-0.2 0.603 52.8 158.4 87.3 11.5 -10.1 -14.7 79.2 56 57 A K - 0 0 152 -5,-0.2 -5,-2.4 -43,-0.1 2,-0.3 -0.463 33.3-133.4 -72.7 141.6 -11.3 -12.2 81.8 57 58 A K E -J 50 0C 84 -7,-0.2 2,-0.4 -2,-0.2 -7,-0.2 -0.743 19.4-173.9-101.6 142.6 -12.3 -8.8 80.6 58 59 A T E -J 49 0C 67 -9,-2.0 -9,-3.0 -2,-0.3 2,-0.7 -0.970 18.8-143.0-136.2 118.2 -11.3 -5.4 81.9 59 60 A V E +J 48 0C 67 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.717 24.0 172.5 -80.4 113.0 -12.8 -2.1 80.6 60 61 A I E + 0 0 29 -13,-2.1 2,-0.3 -2,-0.7 -1,-0.2 0.641 63.4 19.2 -97.1 -15.8 -10.0 0.4 80.7 61 62 A C E -J 47 0C 6 -14,-1.4 -14,-2.5 2,-0.0 -1,-0.3 -0.950 43.4-173.4-159.5 134.9 -11.8 3.2 78.9 62 63 A K - 0 0 93 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.1 -0.779 35.6-142.6-124.7 82.1 -15.3 4.3 78.0 63 64 A P + 0 0 0 0, 0.0 7,-1.9 0, 0.0 2,-0.3 -0.125 30.5 161.5 -50.7 137.7 -14.7 7.3 75.7 64 65 A E E -L 69 0E 98 5,-0.2 2,-0.4 -20,-0.1 5,-0.2 -0.944 20.1-165.4-160.2 135.5 -17.0 10.3 76.0 65 66 A V E > S-L 68 0E 23 3,-2.3 3,-1.5 -2,-0.3 0, 0.0 -0.972 76.1 -21.8-131.1 116.5 -16.7 13.9 75.0 66 67 A N T 3 S- 0 0 136 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.852 129.4 -46.4 55.0 39.6 -19.1 16.6 76.3 67 68 A G T 3 S+ 0 0 61 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.513 113.0 120.3 84.0 3.9 -21.7 14.0 77.2 68 69 A Y E < -L 65 0E 103 -3,-1.5 -3,-2.3 71,-0.0 -1,-0.2 -0.907 55.4-142.8-107.0 114.5 -21.4 12.2 73.9 69 70 A G E -L 64 0E 9 -2,-0.6 -5,-0.2 -26,-0.3 -25,-0.2 -0.310 18.5-122.8 -71.6 157.0 -20.4 8.6 74.1 70 71 A G - 0 0 0 -7,-1.9 -25,-2.3 -25,-0.3 -26,-0.1 -0.444 8.2-146.3 -99.6 172.6 -18.1 7.0 71.6 71 72 A I - 0 0 23 -27,-0.1 18,-2.7 -2,-0.1 2,-0.1 -0.655 24.3-164.3-134.0 71.5 -18.3 4.0 69.2 72 73 A P E +M 88 0F 0 0, 0.0 16,-0.3 0, 0.0 -26,-0.2 -0.402 20.6 160.1 -61.1 131.8 -14.6 2.8 69.2 73 74 A A E + 0 0 4 14,-3.4 -52,-0.8 1,-0.3 2,-0.3 0.627 50.4 27.9-130.8 -23.4 -14.2 0.5 66.2 74 75 A G E -M 87 0F 0 13,-1.4 13,-2.7 -54,-0.2 -1,-0.3 -0.996 56.9-163.9-146.8 152.1 -10.5 0.1 65.2 75 76 A C E +M 86 0F 4 -2,-0.3 2,-0.3 11,-0.2 46,-0.2 -0.948 12.7 179.2-139.3 158.2 -7.0 0.2 66.8 76 77 A Q E -M 85 0F 7 9,-1.4 9,-2.9 -2,-0.3 2,-0.4 -0.967 28.5-127.8-147.9 144.4 -3.3 0.5 66.1 77 78 A C E -M 84 0F 2 -2,-0.3 228,-0.4 7,-0.2 7,-0.2 -0.831 25.1-124.6 -99.7 139.5 -0.5 0.6 68.7 78 79 A D - 0 0 17 5,-2.6 -52,-0.1 -2,-0.4 -1,-0.0 -0.239 9.3-146.0 -73.7 166.7 2.0 3.4 68.5 79 80 A R S S+ 0 0 36 3,-0.1 -1,-0.1 48,-0.1 230,-0.1 0.869 91.0 43.6 -99.0 -56.5 5.7 2.8 68.3 80 81 A D S S+ 0 0 95 1,-0.1 2,-0.3 228,-0.1 -2,-0.0 0.712 126.6 25.9 -65.8 -22.5 7.5 5.6 70.2 81 82 A A S S- 0 0 38 2,-0.1 2,-1.7 0, 0.0 -3,-0.1 -0.979 84.7-115.1-139.6 150.4 5.0 5.3 73.1 82 83 A N S S+ 0 0 37 -2,-0.3 16,-0.5 -5,-0.1 2,-0.3 -0.629 71.9 120.5 -87.8 81.7 2.9 2.5 74.3 83 84 A Q E - 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