==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN, HYDROLASE 29-SEP-11 3U0S . COMPND 2 MOLECULE: DIISOPROPYL-FLUOROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LOLIGO VULGARIS; . AUTHOR J.B.BALE,B.W.SHEN,B.L.STODDARD . 654 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27314.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 425 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 254 38.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 18 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 0.3 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 . 59 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 0 0 2 0 2 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 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 PARALLEL BRIDGES PER LADDER . 8 2 8 6 12 8 2 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 8 4 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 M 0 0 223 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-148.5 4.8 -14.3 -25.6 2 2 A E - 0 0 159 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.191 360.0 -86.4 -54.1 157.6 5.0 -12.4 -22.3 3 3 A I - 0 0 45 1,-0.1 271,-0.1 271,-0.1 -1,-0.1 -0.570 55.1-102.4 -69.7 133.5 3.0 -13.7 -19.4 4 4 A P - 0 0 81 0, 0.0 271,-1.9 0, 0.0 2,-0.4 -0.243 40.9-156.0 -57.4 144.6 -0.6 -12.3 -19.6 5 5 A V E -a 275 0A 74 269,-0.2 2,-0.3 271,-0.1 271,-0.2 -0.962 15.1-174.3-128.1 139.8 -1.4 -9.4 -17.2 6 6 A I E -a 276 0A 72 269,-2.1 271,-3.0 -2,-0.4 268,-0.0 -0.866 11.8-153.6-123.1 166.9 -4.5 -8.0 -15.6 7 7 A E - 0 0 144 -2,-0.3 271,-0.1 269,-0.2 269,-0.1 -0.666 18.6-170.8-144.0 80.3 -4.8 -4.9 -13.5 8 8 A P - 0 0 36 0, 0.0 2,-0.7 0, 0.0 302,-0.0 -0.124 32.3 -97.7 -73.4 167.0 -7.7 -4.9 -11.1 9 9 A L - 0 0 149 300,-0.1 2,-0.4 269,-0.1 300,-0.3 -0.785 37.6-156.4 -80.4 117.0 -9.1 -2.1 -8.9 10 10 A F - 0 0 13 -2,-0.7 2,-0.5 298,-0.1 298,-0.2 -0.827 4.7-150.0 -92.6 133.4 -7.7 -2.5 -5.4 11 11 A T E -E 307 0B 74 296,-3.0 296,-1.9 -2,-0.4 2,-0.0 -0.916 21.2-113.2-108.0 134.2 -9.8 -0.9 -2.7 12 12 A K E +E 306 0B 79 -2,-0.5 294,-0.3 294,-0.2 3,-0.1 -0.329 34.7 172.3 -63.7 138.4 -8.1 0.4 0.5 13 13 A V E - 0 0 16 292,-3.1 2,-0.3 1,-0.5 293,-0.2 0.726 61.1 -26.0-113.6 -49.8 -8.9 -1.5 3.7 14 14 A T E -E 305 0B 7 291,-1.4 291,-2.9 50,-0.0 -1,-0.5 -0.972 58.3-158.9-160.9 165.0 -6.5 0.0 6.3 15 15 A E + 0 0 84 54,-0.3 289,-0.2 -2,-0.3 288,-0.1 -0.863 54.1 57.7-145.8-179.4 -3.2 1.8 6.7 16 16 A D + 0 0 124 286,-0.7 -1,-0.2 287,-0.3 288,-0.2 0.968 62.9 134.5 57.2 60.3 -0.2 2.7 8.8 17 17 A I > - 0 0 2 286,-2.1 3,-1.7 285,-0.2 -1,-0.2 -0.893 52.8-134.5-133.5 101.6 0.9 -0.8 9.8 18 18 A P T 3 S- 0 0 45 0, 0.0 18,-2.6 0, 0.0 3,-0.1 -0.360 87.3 -0.1 -63.4 135.3 4.6 -1.3 9.4 19 19 A G T 3 S- 0 0 0 16,-0.2 281,-0.1 1,-0.2 15,-0.1 0.751 91.3-155.8 62.9 27.0 5.5 -4.6 7.7 20 20 A A < + 0 0 0 -3,-1.7 2,-0.2 279,-0.3 15,-0.2 0.010 35.1 129.5 -40.6 126.3 1.8 -5.3 7.4 21 21 A T E +H 34 0C 2 13,-2.5 13,-2.8 -3,-0.1 67,-0.1 -0.780 23.8 69.9-158.6-162.3 1.4 -9.1 7.1 22 22 A G E - 0 0 1 11,-0.2 2,-0.1 -2,-0.2 -1,-0.1 0.770 54.8-173.7 40.7 48.1 -0.5 -12.2 8.5 23 23 A P E + 0 0 4 0, 0.0 2,-0.3 0, 0.0 66,-0.3 -0.485 17.1 154.6 -68.7 142.2 -3.9 -11.5 7.2 24 24 A V E -H 32 0C 1 8,-1.7 8,-2.9 -2,-0.1 2,-0.4 -0.978 37.4-137.9-164.7 148.0 -6.4 -14.1 8.5 25 25 A F E -H 31 0C 4 -2,-0.3 66,-0.2 6,-0.2 6,-0.2 -0.969 21.3-146.0-112.1 133.1 -10.1 -14.5 9.3 26 26 A D > - 0 0 6 4,-2.3 3,-1.4 -2,-0.4 65,-0.1 -0.128 40.3 -83.1 -82.7-169.6 -11.2 -16.3 12.5 27 27 A K T 3 S+ 0 0 99 1,-0.3 -1,-0.0 2,-0.1 69,-0.0 0.784 129.4 50.6 -71.2 -25.8 -14.3 -18.5 12.9 28 28 A N T 3 S- 0 0 126 2,-0.1 -1,-0.3 68,-0.0 3,-0.1 0.321 122.0-104.2 -87.8 4.0 -16.7 -15.5 13.4 29 29 A G < + 0 0 33 -3,-1.4 2,-0.2 1,-0.3 -2,-0.1 0.614 68.7 153.6 78.7 12.8 -15.3 -13.8 10.3 30 30 A D - 0 0 60 35,-0.0 -4,-2.3 1,-0.0 2,-0.4 -0.522 38.2-134.6 -66.9 143.9 -13.3 -11.3 12.2 31 31 A F E -HI 25 64C 1 33,-0.7 33,-2.8 -6,-0.2 2,-0.3 -0.877 23.1-173.4-110.4 131.9 -10.3 -10.1 10.2 32 32 A Y E -HI 24 63C 2 -8,-2.9 -8,-1.7 -2,-0.4 2,-0.3 -0.914 8.5-174.9-126.8 155.3 -6.8 -9.7 11.6 33 33 A I E - I 0 62C 0 29,-2.2 29,-3.4 -2,-0.3 2,-0.4 -0.962 18.2-133.8-137.9 151.1 -3.5 -8.4 10.5 34 34 A V E -HI 21 61C 0 -13,-2.8 -13,-2.5 -2,-0.3 2,-0.5 -0.892 9.7-142.8-110.2 144.0 -0.0 -8.4 12.0 35 35 A A E - I 0 60C 2 25,-2.8 25,-1.7 -2,-0.4 -16,-0.2 -0.891 15.3-174.3-101.7 132.7 2.4 -5.5 12.3 36 36 A S > + 0 0 1 -18,-2.6 4,-1.8 -2,-0.5 5,-0.1 -0.754 17.3 170.5-129.9 84.8 6.1 -6.2 11.8 37 37 A P H > S+ 0 0 55 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.829 85.6 62.5 -61.3 -28.6 8.5 -3.3 12.5 38 38 A L H > S+ 0 0 4 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.947 101.6 50.1 -58.8 -47.2 11.2 -5.9 12.2 39 39 A S H > S+ 0 0 20 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.929 111.3 49.2 -54.1 -47.2 10.2 -6.6 8.5 40 40 A E H >< S+ 0 0 71 -4,-1.8 3,-1.0 1,-0.2 -1,-0.2 0.944 109.0 50.9 -59.8 -48.0 10.3 -2.9 7.8 41 41 A A H >< S+ 0 0 3 -4,-2.7 3,-0.9 1,-0.2 10,-0.3 0.842 107.7 55.8 -59.4 -31.9 13.7 -2.5 9.4 42 42 A L H 3< S+ 0 0 26 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.740 105.4 50.4 -70.6 -25.2 15.0 -5.4 7.2 43 43 A T T << S+ 0 0 66 -4,-1.1 -1,-0.2 -3,-1.0 2,-0.2 0.246 102.2 79.1 -97.4 14.6 13.9 -3.8 3.9 44 44 A K S X S- 0 0 93 -3,-0.9 3,-0.9 -4,-0.2 7,-0.1 -0.582 90.6 -75.3-118.1 170.4 15.6 -0.4 4.6 45 45 A A T 3 S+ 0 0 83 1,-0.2 -1,-0.1 -2,-0.2 5,-0.1 -0.370 116.1 21.2 -67.4 152.0 19.1 1.1 4.5 46 46 A N T 3> S+ 0 0 115 3,-0.1 4,-2.4 1,-0.1 -1,-0.2 0.789 78.5 162.7 51.3 34.2 21.6 0.1 7.3 47 47 A S H <> + 0 0 19 -3,-0.9 4,-2.3 1,-0.2 5,-0.5 0.831 62.4 63.9 -51.2 -36.9 19.4 -2.9 7.8 48 48 A P H > S+ 0 0 40 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.980 114.0 29.5 -51.2 -61.1 22.1 -4.7 9.8 49 49 A A H > S+ 0 0 59 -3,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.874 123.2 51.0 -66.7 -36.9 22.2 -2.1 12.7 50 50 A E H X S+ 0 0 83 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.896 110.9 44.2 -69.3 -46.4 18.5 -1.1 12.4 51 51 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 -10,-0.3 -1,-0.2 0.836 109.1 57.2 -73.4 -33.4 16.9 -4.6 12.4 52 52 A Y H < S+ 0 0 95 -4,-1.5 3,-0.4 -5,-0.5 4,-0.3 0.979 111.9 43.4 -56.7 -56.6 19.1 -5.8 15.3 53 53 A K H >< S+ 0 0 131 -4,-1.8 3,-1.9 1,-0.2 4,-0.2 0.933 112.5 52.4 -48.7 -52.5 17.7 -2.8 17.3 54 54 A A H >< S+ 0 0 31 -4,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.784 96.2 68.8 -64.2 -26.1 14.1 -3.4 16.1 55 55 A S T 3< S+ 0 0 8 -4,-2.0 -1,-0.3 -3,-0.4 28,-0.2 0.603 86.4 67.8 -68.9 -11.5 14.3 -7.1 17.2 56 56 A R T < S+ 0 0 170 -3,-1.9 27,-0.3 -4,-0.3 -1,-0.3 0.560 96.9 70.4 -82.0 -8.7 14.4 -6.0 20.9 57 57 A G S < S- 0 0 40 -3,-1.6 2,-0.4 -4,-0.2 -19,-0.0 -0.308 85.3-108.3 -96.4-176.4 10.8 -4.8 20.4 58 58 A A - 0 0 40 25,-0.2 27,-0.2 -2,-0.1 20,-0.1 -0.945 18.8-141.1-119.8 137.5 7.5 -6.5 20.0 59 59 A G - 0 0 3 25,-2.3 2,-0.4 -2,-0.4 25,-0.2 -0.181 26.6-120.6 -78.0-177.4 5.3 -6.8 16.9 60 60 A E E -I 35 0C 57 -25,-1.7 -25,-2.8 16,-0.2 2,-0.5 -0.968 9.7-147.8-134.6 143.5 1.5 -6.6 17.1 61 61 A I E -IJ 34 75C 0 14,-2.7 13,-3.0 -2,-0.4 14,-1.5 -0.962 31.5-170.8-104.6 124.3 -1.6 -8.6 16.2 62 62 A L E -IJ 33 73C 6 -29,-3.4 -29,-2.2 -2,-0.5 2,-0.5 -0.892 21.6-139.6-118.0 143.6 -4.5 -6.3 15.3 63 63 A R E -IJ 32 72C 88 9,-3.4 9,-2.4 -2,-0.3 2,-0.5 -0.892 23.8-149.8 -96.9 132.7 -8.2 -6.8 14.6 64 64 A I E -IJ 31 71C 5 -33,-2.8 -33,-0.7 -2,-0.5 2,-0.6 -0.893 10.3-138.4-107.4 126.9 -9.5 -4.7 11.7 65 65 A D > - 0 0 80 5,-2.2 4,-2.3 -2,-0.5 5,-0.2 -0.751 17.4-149.7 -74.5 117.5 -13.0 -3.4 11.4 66 66 A L T 4 S+ 0 0 66 -2,-0.6 -1,-0.1 1,-0.2 -36,-0.0 0.790 89.7 47.5 -64.6 -30.5 -13.8 -4.0 7.8 67 67 A K T 4 S+ 0 0 199 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.940 127.2 20.9 -75.6 -48.1 -16.1 -1.0 7.4 68 68 A T T 4 S- 0 0 94 2,-0.1 -2,-0.2 -54,-0.0 -1,-0.1 0.642 91.5-128.7 -98.8 -18.6 -14.0 1.7 9.0 69 69 A G < + 0 0 10 -4,-2.3 -54,-0.3 1,-0.3 2,-0.2 0.577 52.2 157.5 75.5 11.3 -10.5 0.3 8.8 70 70 A K - 0 0 154 -5,-0.2 -5,-2.2 -56,-0.1 2,-0.4 -0.481 33.2-138.2 -73.5 136.5 -10.1 1.0 12.5 71 71 A K E -J 64 0C 79 -7,-0.2 2,-0.4 -2,-0.2 -7,-0.2 -0.792 16.1-169.8-102.1 134.4 -7.4 -1.1 14.2 72 72 A T E -J 63 0C 64 -9,-2.4 -9,-3.4 -2,-0.4 2,-0.5 -0.992 25.4-125.3-121.5 129.0 -7.6 -2.7 17.6 73 73 A V E +J 62 0C 69 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.586 30.6 172.9 -73.2 118.6 -4.6 -4.3 19.3 74 74 A I E - 0 0 20 -13,-3.0 2,-0.3 -2,-0.5 -12,-0.2 0.855 64.2 -2.2 -90.4 -43.0 -5.3 -7.9 20.2 75 75 A C E -J 61 0C 6 -14,-1.5 -14,-2.7 2,-0.0 -1,-0.3 -0.982 39.4-167.7-160.1 131.2 -1.8 -9.0 21.4 76 76 A K - 0 0 120 -2,-0.3 -16,-0.2 -16,-0.2 -3,-0.0 -0.798 37.4-148.7-117.2 85.9 1.8 -7.7 21.7 77 77 A P + 0 0 0 0, 0.0 7,-2.9 0, 0.0 2,-0.3 -0.215 28.6 155.4 -68.4 142.0 3.6 -11.0 22.4 78 78 A E E -K 83 0D 89 5,-0.3 2,-0.4 -20,-0.1 5,-0.2 -0.960 23.0-157.9-157.0 146.4 6.7 -11.2 24.6 79 79 A V E > S-K 82 0D 26 3,-2.3 3,-1.8 -2,-0.3 74,-0.0 -0.983 77.6 -19.8-133.6 124.0 8.3 -14.0 26.6 80 80 A N T 3 S- 0 0 135 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.865 129.6 -49.6 48.9 41.9 10.7 -13.3 29.4 81 81 A G T 3 S+ 0 0 62 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.617 110.4 123.6 75.6 11.3 11.3 -9.8 28.1 82 82 A Y E < -K 79 0D 97 -3,-1.8 -3,-2.3 71,-0.1 -1,-0.2 -0.940 60.5-130.6-102.4 116.9 12.0 -10.9 24.5 83 83 A G E -K 78 0D 7 -2,-0.6 -5,-0.3 -27,-0.3 -25,-0.2 -0.360 19.6-122.1 -65.2 140.3 9.6 -9.2 22.1 84 84 A G - 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