==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR/HYDROLASE 19-MAY-08 3D65 . COMPND 2 MOLECULE: TEXTILININ; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDONAJA TEXTILIS TEXTILIS; . AUTHOR E.-K.I.MILLERS,P.P.MASCI,M.F.LAVIN,J.DE JERSEY,L.W.GUDDAT . 279 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11676.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 18 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 1 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 . 4 1 3 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 1 0 0 1 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 3 I R 0 0 137 0, 0.0 54,-0.1 0, 0.0 53,-0.1 0.000 360.0 360.0 360.0 135.7 25.9 -40.2 12.1 2 4 I P > - 0 0 52 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.035 360.0-118.4 -61.1 157.5 24.4 -37.4 10.0 3 5 I D G > S+ 0 0 145 1,-0.2 3,-2.0 2,-0.1 4,-0.3 0.815 107.8 70.9 -61.6 -34.5 21.2 -37.8 7.8 4 6 I F G > S+ 0 0 58 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 0.711 78.0 77.9 -59.7 -18.2 23.2 -37.1 4.6 5 7 I a G < S+ 0 0 0 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.1 0.727 92.1 55.6 -62.5 -19.1 24.9 -40.5 4.9 6 8 I E G < S+ 0 0 98 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.573 83.5 108.1 -87.2 -17.8 21.7 -41.9 3.5 7 9 I L S < S- 0 0 72 -3,-1.7 16,-0.1 -4,-0.3 3,-0.1 -0.315 76.2-109.4 -63.1 145.0 21.7 -39.7 0.4 8 10 I P - 0 0 94 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.345 43.6 -85.4 -69.2 157.2 22.4 -41.5 -2.9 9 11 I A - 0 0 41 13,-0.1 2,-0.4 1,-0.1 35,-0.1 -0.440 48.1-163.7 -58.6 136.2 25.7 -40.8 -4.7 10 12 I D - 0 0 67 33,-0.3 31,-0.4 31,-0.1 26,-0.1 -0.903 19.1-173.7-134.3 102.9 25.2 -37.7 -6.8 11 13 I T - 0 0 41 -2,-0.4 25,-2.6 24,-0.1 27,-0.4 0.756 38.5-140.5 -63.3 -23.8 27.8 -37.0 -9.6 12 14 I G - 0 0 9 1,-0.2 241,-0.2 23,-0.1 27,-0.1 -0.157 29.1 -75.4 77.3 175.2 26.1 -33.6 -10.2 13 15 I P S S+ 0 0 22 0, 0.0 238,-1.6 0, 0.0 -1,-0.2 0.751 98.0 97.2 -83.9 -27.2 25.6 -32.2 -13.7 14 16 I b B -A 250 0A 0 24,-0.3 236,-0.2 236,-0.2 24,-0.1 -0.293 68.1-138.9 -65.7 149.8 29.2 -31.1 -14.6 15 17 I R + 0 0 0 234,-1.6 219,-2.7 216,-0.1 217,-2.3 0.018 58.4 120.5-108.3 32.6 31.3 -33.4 -16.6 16 18 I V - 0 0 2 20,-1.6 2,-0.7 215,-0.2 66,-0.2 -0.412 64.7-116.5 -73.2 159.4 34.7 -33.1 -14.8 17 19 I R + 0 0 57 64,-1.6 19,-0.2 214,-0.2 -2,-0.1 -0.915 41.3 160.6-103.8 110.4 36.5 -36.1 -13.2 18 20 I F E -J 35 0B 67 17,-1.6 17,-2.6 -2,-0.7 19,-0.1 -0.912 35.5-136.9-122.6 101.3 36.9 -35.7 -9.3 19 21 I P E +J 34 0B 61 0, 0.0 2,-0.2 0, 0.0 15,-0.2 -0.375 41.7 160.3 -55.4 128.0 37.6 -39.2 -7.7 20 22 I S E -J 33 0B 8 13,-2.1 13,-2.1 -2,-0.1 2,-0.3 -0.854 34.1-126.0-146.7 174.5 35.4 -39.3 -4.5 21 23 I F E -JK 32 45B 37 24,-2.1 24,-2.5 11,-0.3 2,-0.3 -0.972 18.3-177.5-130.8 145.2 33.7 -41.5 -1.8 22 24 I Y E -J 31 0B 37 9,-2.5 9,-2.7 -2,-0.3 2,-0.6 -0.976 33.1-107.6-138.7 153.7 30.1 -41.8 -0.6 23 25 I Y E -J 30 0B 4 -2,-0.3 7,-0.2 7,-0.2 20,-0.0 -0.736 26.4-160.0 -83.9 123.0 28.5 -43.9 2.1 24 26 I N E >>> -J 29 0B 27 5,-2.7 5,-1.3 -2,-0.6 3,-0.8 -0.907 3.0-166.3-100.0 104.6 26.4 -46.7 0.7 25 27 I P T 345S+ 0 0 32 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.851 86.4 57.5 -61.0 -33.5 23.9 -47.9 3.5 26 28 I D T 345S+ 0 0 160 1,-0.2 -2,-0.0 2,-0.1 0, 0.0 0.749 117.3 34.0 -69.1 -24.0 23.0 -51.2 1.6 27 29 I E T <45S- 0 0 107 -3,-0.8 -1,-0.2 2,-0.2 3,-0.1 0.401 102.8-134.6-106.5 -0.5 26.7 -52.2 1.6 28 30 I K T <5S+ 0 0 121 -4,-0.7 2,-0.3 -3,-0.4 -2,-0.1 0.750 72.2 85.3 48.3 32.5 27.4 -50.6 5.0 29 31 I K E S- 0 0 60 1,-0.1 4,-1.7 -26,-0.1 -26,-0.1 -0.931 70.3-139.4-124.8 145.6 39.0 -39.5 1.5 48 50 I K H > S+ 0 0 83 -2,-0.4 4,-2.7 1,-0.2 5,-0.3 0.877 105.3 63.1 -60.8 -37.0 37.6 -42.9 2.4 49 51 I E H > S+ 0 0 158 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.914 105.7 41.6 -56.2 -50.4 38.9 -42.2 5.9 50 52 I E H > S+ 0 0 107 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.896 112.0 55.3 -66.7 -39.9 36.5 -39.3 6.4 51 53 I c H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 5,-0.4 0.944 114.0 40.6 -56.3 -49.0 33.6 -41.1 4.8 52 54 I E H X S+ 0 0 63 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.939 114.1 52.8 -65.5 -49.4 34.0 -44.1 7.2 53 55 I S H < S+ 0 0 108 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.871 119.2 35.3 -51.0 -42.2 34.6 -41.8 10.2 54 56 I T H < S+ 0 0 39 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.869 135.3 14.9 -84.0 -37.9 31.4 -39.8 9.5 55 57 I a H < 0 0 0 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.589 360.0 360.0-120.1 -20.4 29.0 -42.4 8.2 56 58 I A < 0 0 78 -4,-2.4 -27,-0.1 -5,-0.4 -33,-0.0 -0.579 360.0 360.0 -84.4 360.0 30.2 -46.0 8.9 57 !* 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 58 16 E I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.9 32.2 -41.1 -23.6 59 17 E V B +L 228 0C 8 169,-3.0 169,-2.1 1,-0.2 123,-0.1 -0.874 360.0 9.8-105.7 131.3 29.5 -43.8 -23.2 60 18 E G S S+ 0 0 44 121,-0.6 -1,-0.2 -2,-0.4 167,-0.1 0.615 101.7 121.7 79.6 12.7 28.5 -45.9 -26.3 61 19 E G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.013 55.2-119.3 -89.1-160.2 31.4 -44.6 -28.4 62 20 E Y E -B 194 0A 101 132,-2.3 132,-3.1 -3,-0.1 2,-0.4 -0.942 35.4 -84.4-138.2 158.7 34.3 -46.3 -30.1 63 21 E T E -B 193 0A 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.563 36.1-151.5 -62.2 118.8 38.1 -46.2 -29.9 64 22 E d - 0 0 16 128,-2.2 -1,-0.1 -2,-0.4 129,-0.1 0.880 35.9-114.9 -60.0 -42.4 39.2 -43.2 -32.1 65 23 E G > - 0 0 27 127,-0.4 3,-2.0 4,-0.0 4,-0.3 0.069 49.8 -53.9 99.1 138.3 42.6 -44.7 -33.1 66 24 E A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.158 119.1 -12.7 -54.7 125.1 45.9 -43.1 -32.0 67 25 E N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.534 90.4 127.3 63.0 17.2 46.1 -39.4 -32.9 68 26 E T S < S+ 0 0 86 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.578 78.2 47.2 -74.3 -14.1 43.1 -39.4 -35.3 69 27 E V S > S+ 0 0 6 -4,-0.3 3,-2.2 1,-0.1 -1,-0.3 -0.648 75.8 171.7-123.5 69.9 41.7 -36.5 -33.3 70 28 E P T 3 S+ 0 0 32 0, 0.0 88,-1.2 0, 0.0 38,-0.3 0.582 70.8 58.6 -71.2 -7.3 44.9 -34.4 -33.3 71 29 E Y T 3 S+ 0 0 20 86,-0.2 15,-2.5 88,-0.1 2,-0.3 0.568 81.7 107.7 -91.8 -9.5 43.3 -31.2 -31.8 72 30 E Q E < -M 85 0D 4 -3,-2.2 36,-0.5 13,-0.2 37,-0.3 -0.534 49.8-175.3 -72.0 127.0 42.1 -33.2 -28.7 73 31 E V E -M 84 0D 1 11,-2.4 11,-1.3 -2,-0.3 2,-0.5 -0.847 20.9-135.9-117.0 160.4 44.1 -32.3 -25.5 74 32 E S E -MN 83 106D 1 32,-2.2 32,-2.9 -2,-0.3 2,-0.5 -0.942 14.2-145.6-106.2 130.0 44.1 -33.7 -21.9 75 33 E L E -MN 82 105D 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.888 23.2-168.0 -94.3 135.9 44.2 -31.2 -19.1 76 34 E N E +MN 80 104D 12 28,-2.6 28,-2.6 -2,-0.5 4,-0.2 -0.956 31.8 165.5-136.2 123.5 46.2 -32.8 -16.2 77 37 E S S S- 0 0 46 2,-1.9 3,-0.1 -2,-0.4 26,-0.1 -0.182 98.6 -41.8-122.5 40.2 46.5 -31.6 -12.5 78 38 E G S S+ 0 0 68 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.214 140.4 21.2 124.6 -42.5 48.1 -34.9 -11.3 79 39 E Y S S- 0 0 80 -4,-0.1 -2,-1.9 0, 0.0 2,-0.3 -0.904 104.4 -75.5-143.4 166.6 45.7 -37.0 -13.4 80 40 E H E +M 76 0D 13 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.531 55.2 157.4 -63.0 130.8 43.5 -36.3 -16.4 81 41 E F E + 0 0 0 -6,-2.4 -64,-1.6 1,-0.4 2,-0.3 0.550 58.4 8.7-128.3 -18.4 40.5 -34.3 -15.3 82 42 E e E -M 75 0D 0 -7,-1.0 -7,-3.1 -66,-0.2 -1,-0.4 -0.974 62.3-129.3-157.1 153.5 39.1 -32.5 -18.4 83 43 E G E +M 74 0D 1 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.478 23.2 179.7 -95.4-179.5 39.6 -32.3 -22.1 84 44 E G E -M 73 0D 0 -11,-1.3 -11,-2.4 -2,-0.2 2,-0.4 -0.963 24.4-114.5-166.6 172.8 40.2 -29.3 -24.4 85 45 E S E -MO 72 93D 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.989 20.7-130.1-124.6 132.3 40.7 -28.4 -28.0 86 46 E L E + O 0 92D 0 -15,-2.5 74,-2.3 -2,-0.4 6,-0.2 -0.676 27.0 173.7 -77.8 119.5 43.9 -26.9 -29.6 87 47 E I E - 0 0 18 4,-2.2 2,-0.3 -2,-0.5 5,-0.2 0.504 67.6 -12.5-108.0 -12.2 42.9 -23.8 -31.7 88 48 E N E > S- O 0 91D 45 3,-1.2 3,-1.0 70,-0.1 -1,-0.3 -0.945 90.5 -72.2-167.3-176.2 46.4 -22.6 -32.6 89 49 E S T 3 S+ 0 0 35 -2,-0.3 62,-3.5 1,-0.2 60,-0.1 0.755 128.0 24.5 -61.8 -22.0 50.0 -23.3 -31.5 90 50 E Q T 3 S+ 0 0 76 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.341 110.2 71.6-123.6 11.1 49.6 -21.5 -28.1 91 51 E W E < -OP 88 146D 5 -3,-1.0 -4,-2.2 55,-0.2 -3,-1.2 -0.987 48.1-171.4-138.6 142.7 45.9 -21.6 -27.2 92 52 E V E -OP 86 145D 0 53,-2.3 53,-2.9 -2,-0.4 2,-0.4 -0.970 15.5-143.0-131.6 136.0 43.4 -24.2 -26.1 93 53 E V E +OP 85 144D 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.884 36.0 146.0 -98.4 132.4 39.6 -23.9 -25.7 94 54 E S E - P 0 143D 0 49,-2.7 49,-2.1 -2,-0.4 2,-0.3 -0.720 50.6 -68.9-143.0-166.7 38.0 -25.7 -22.7 95 55 E A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.3 -0.734 31.7-131.3 -93.4 145.0 35.1 -25.3 -20.2 96 56 E A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.816 108.5 63.0 -59.6 -37.1 35.2 -22.5 -17.6 97 57 E H G 3 S+ 0 0 28 1,-0.3 -1,-0.3 41,-0.1 -81,-0.1 0.629 93.0 65.0 -68.2 -6.3 34.1 -25.2 -15.0 98 58 E e G < S+ 0 0 2 -3,-1.4 -1,-0.3 -15,-0.1 -2,-0.2 0.343 74.4 134.2 -88.2 0.4 37.5 -27.0 -15.7 99 59 E Y < + 0 0 120 -3,-1.8 2,-0.3 -5,-0.0 -3,-0.0 -0.350 21.0 153.3 -57.8 130.8 39.5 -24.0 -14.3 100 60 E K > - 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