==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-MAR-12 4E7N . COMPND 2 MOLECULE: SNAKE-VENOM THROMBIN-LIKE ENZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: AGKISTRODON HALYS; . AUTHOR F.ZENG,X.LI,M.TENG,L.NIU . 238 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 55.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.7 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 . 1 0.4 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 . 16 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 3.4 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 0 1 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 . 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 PARALLEL BRIDGES PER LADDER . 2 2 4 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 16 A I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 127.7 -13.8 -6.9 -2.9 2 17 A I B +A 178 0A 9 176,-2.8 176,-1.3 1,-0.2 127,-0.1 -0.777 360.0 14.6 -96.6 139.0 -16.2 -8.2 -0.3 3 18 A G S S+ 0 0 44 125,-0.4 -1,-0.2 -2,-0.4 140,-0.2 0.506 103.9 88.4 87.5 5.7 -15.1 -9.7 3.1 4 19 A G - 0 0 20 -3,-0.3 2,-0.3 174,-0.1 -1,-0.2 -0.052 65.5-118.4-110.8-148.4 -11.5 -8.6 3.2 5 20 A D E -B 141 0B 128 136,-1.6 136,-2.5 -3,-0.1 3,-0.1 -0.923 48.4 -56.6-149.3 168.5 -9.5 -5.5 4.4 6 21 A E E -B 140 0B 114 -2,-0.3 134,-0.3 134,-0.2 3,-0.1 -0.253 64.5-113.4 -47.0 130.5 -7.3 -2.8 2.9 7 22 A a - 0 0 2 132,-2.9 2,-0.2 117,-0.1 -1,-0.1 -0.345 34.1 -96.0 -63.1 151.9 -4.4 -4.5 1.2 8 23 A N > - 0 0 92 1,-0.1 3,-1.7 -3,-0.1 4,-0.3 -0.509 36.1-120.2 -62.6 140.2 -0.9 -4.1 2.6 9 24 A I T 3 S+ 0 0 61 1,-0.3 3,-0.2 -2,-0.2 -1,-0.1 0.671 110.6 44.7 -61.9 -17.2 0.7 -1.2 0.7 10 25 A N T 3 S+ 0 0 84 1,-0.1 3,-0.4 2,-0.1 -1,-0.3 0.408 95.6 75.6-104.3 -1.3 3.5 -3.5 -0.5 11 26 A E S < S+ 0 0 61 -3,-1.7 -2,-0.1 1,-0.2 -1,-0.1 0.403 92.2 48.9 -97.3 5.2 1.5 -6.6 -1.5 12 27 A H > + 0 0 7 -4,-0.3 3,-1.9 -3,-0.2 -1,-0.2 -0.143 58.1 138.2-136.1 41.8 0.0 -5.4 -4.8 13 28 A R T 3 S+ 0 0 88 -3,-0.4 92,-1.6 1,-0.3 41,-0.3 0.711 79.1 48.5 -63.3 -20.1 2.9 -3.9 -6.8 14 29 A F T 3 S+ 0 0 22 90,-0.2 18,-3.0 -3,-0.1 2,-0.4 0.414 86.5 108.2 -96.3 -6.5 1.7 -5.5 -10.0 15 30 A L E < -I 31 0C 1 -3,-1.9 39,-0.5 16,-0.2 40,-0.4 -0.659 48.5-173.7 -82.0 127.3 -1.9 -4.3 -9.6 16 31 A V E -I 30 0C 2 14,-2.6 14,-1.4 -2,-0.4 2,-0.4 -0.822 16.2-135.1-118.3 158.0 -3.0 -1.6 -12.0 17 32 A A E -IJ 29 52C 0 35,-2.1 35,-2.8 -2,-0.3 2,-0.5 -0.946 7.2-148.6-114.5 132.5 -6.1 0.5 -12.3 18 33 A L E +IJ 28 51C 0 10,-3.0 9,-2.7 -2,-0.4 10,-1.2 -0.866 29.3 170.6 -95.1 127.7 -8.0 1.2 -15.5 19 34 A Y E -IJ 26 50C 14 31,-2.6 31,-3.0 -2,-0.5 7,-0.2 -0.961 37.0 -94.3-139.6 156.3 -9.7 4.5 -15.4 20 35 A T > - 0 0 23 5,-2.1 4,-0.8 -2,-0.3 29,-0.2 -0.409 30.4-130.1 -69.6 147.4 -11.5 6.9 -17.7 21 36 A S T 4 S+ 0 0 29 27,-0.5 -1,-0.1 2,-0.1 28,-0.1 0.851 98.8 31.4 -66.7 -35.2 -9.4 9.7 -19.4 22 37 A R T 4 S+ 0 0 149 1,-0.1 -1,-0.1 3,-0.1 27,-0.0 0.959 129.3 26.4 -93.9 -60.0 -11.8 12.5 -18.4 23 38 A S T 4 S- 0 0 84 2,-0.1 -2,-0.1 1,-0.0 3,-0.1 0.641 93.9-130.9 -79.6 -13.4 -13.6 11.9 -15.2 24 38AA R < + 0 0 162 -4,-0.8 2,-0.6 1,-0.2 -3,-0.1 0.863 45.1 168.4 60.3 39.7 -10.8 9.6 -13.9 25 39 A T - 0 0 77 1,-0.0 -5,-2.1 2,-0.0 2,-0.3 -0.740 33.4-132.0 -85.7 122.2 -13.4 7.0 -12.9 26 40 A L E +I 19 0C 30 -2,-0.6 -7,-0.3 -7,-0.2 3,-0.1 -0.588 36.3 162.2 -76.6 128.5 -11.9 3.7 -12.1 27 41 A F E + 0 0 23 -9,-2.7 2,-0.3 1,-0.4 155,-0.3 0.569 55.3 7.3-126.3 -15.6 -13.7 0.8 -13.9 28 42 A b E -I 18 0C 3 -10,-1.2 -10,-3.0 155,-0.1 -1,-0.4 -0.981 58.6-128.4-157.9 163.2 -11.4 -2.3 -13.8 29 43 A G E +I 17 0C 3 155,-2.4 12,-0.4 -2,-0.3 2,-0.3 -0.563 25.2 177.5-102.9 177.5 -8.2 -3.7 -12.5 30 44 A G E -I 16 0C 0 -14,-1.4 -14,-2.6 -2,-0.2 2,-0.4 -0.961 24.0-111.2-168.2 178.9 -5.4 -5.4 -14.3 31 45 A T E -IK 15 39C 1 8,-2.2 8,-2.7 -2,-0.3 2,-0.5 -0.979 14.6-137.5-132.8 124.9 -1.9 -7.0 -13.8 32 46 A L E + K 0 38C 0 -18,-3.0 75,-3.1 -2,-0.4 6,-0.2 -0.701 23.6 177.2 -78.2 122.8 1.5 -5.8 -14.8 33 47 A I - 0 0 11 4,-2.2 76,-0.3 -2,-0.5 2,-0.2 0.562 64.8 -11.2-108.8 -13.8 3.3 -8.9 -16.2 34 48 A N S S- 0 0 41 3,-1.0 3,-0.3 74,-0.1 -1,-0.1 -0.850 96.6 -65.3-158.5-159.9 6.6 -7.3 -17.3 35 49 A Q S S+ 0 0 70 -2,-0.2 63,-2.7 1,-0.2 61,-0.1 0.675 128.0 18.0 -76.7 -12.9 7.9 -3.8 -17.8 36 50 A E S S+ 0 0 52 61,-0.2 58,-2.7 1,-0.1 2,-0.4 0.293 107.2 78.0-141.9 17.3 5.6 -2.9 -20.7 37 51 A W E - L 0 93C 11 -3,-0.3 -4,-2.2 56,-0.2 -3,-1.0 -0.986 47.7-168.2-133.1 143.2 2.6 -5.3 -20.8 38 52 A V E -KL 32 92C 0 54,-2.4 54,-3.2 -2,-0.4 2,-0.5 -0.980 10.0-149.8-126.9 139.1 -0.6 -5.6 -18.8 39 53 A L E +KL 31 91C 0 -8,-2.7 -8,-2.2 -2,-0.4 2,-0.2 -0.928 33.2 140.1-108.6 131.6 -3.2 -8.4 -18.7 40 54 A T E - L 0 90C 0 50,-2.6 50,-2.6 -2,-0.5 2,-0.3 -0.725 52.0 -67.0-147.1-167.4 -6.8 -7.6 -18.0 41 55 A A > - 0 0 0 -12,-0.4 3,-1.5 48,-0.3 48,-0.3 -0.736 30.4-130.1 -93.7 148.1 -10.3 -8.8 -19.2 42 56 A A G > S+ 0 0 6 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.808 108.2 64.5 -60.4 -31.4 -11.7 -8.1 -22.7 43 57 A H G 3 S+ 0 0 53 1,-0.3 -1,-0.3 156,-0.0 45,-0.0 0.684 92.4 65.7 -68.2 -12.7 -14.9 -6.8 -21.1 44 58 A b G < S+ 0 0 1 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.506 74.4 122.9 -83.8 -5.5 -12.8 -4.0 -19.7 45 59 A D < + 0 0 40 -3,-1.7 2,-0.3 -4,-0.1 3,-0.1 -0.338 33.9 171.8 -62.1 136.2 -12.0 -2.6 -23.1 46 60 A R - 0 0 114 1,-0.1 3,-0.2 -2,-0.0 -2,-0.0 -0.936 43.1-118.9-135.5 158.0 -13.0 1.1 -23.7 47 62 A K S S+ 0 0 113 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.897 104.1 23.1 -62.4 -40.1 -12.2 3.4 -26.6 48 63 A N S S+ 0 0 118 -3,-0.1 -27,-0.5 2,-0.0 2,-0.3 -0.983 79.2 136.6-133.9 121.1 -10.3 5.7 -24.3 49 64 A F - 0 0 8 -2,-0.4 2,-0.3 -29,-0.2 -29,-0.2 -0.992 33.9-137.0-157.6 165.8 -8.7 4.9 -21.0 50 65 A R E -J 19 0C 83 -31,-3.0 -31,-2.6 -2,-0.3 2,-0.5 -0.833 14.6-138.7-121.2 159.5 -5.6 5.4 -18.8 51 66 A I E -JM 18 68C 0 17,-3.1 17,-2.5 -2,-0.3 2,-0.5 -0.980 10.1-156.2-124.8 122.9 -3.7 2.9 -16.6 52 67 A K E -JM 17 67C 37 -35,-2.8 -35,-2.1 -2,-0.5 2,-0.3 -0.873 11.5-170.8-101.2 125.3 -2.4 3.8 -13.1 53 68 A L E + M 0 66C 1 13,-3.1 13,-2.2 -2,-0.5 -37,-0.1 -0.842 66.4 22.4-111.4 148.7 0.5 1.9 -11.8 54 69 A G S S+ 0 0 4 -39,-0.5 2,-0.3 49,-0.3 8,-0.2 0.703 85.1 147.0 73.2 19.0 1.9 2.0 -8.3 55 70 A M + 0 0 15 -40,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.717 14.0 149.4 -91.4 138.0 -1.4 3.3 -6.8 56 71 A H S S+ 0 0 7 1,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.391 71.2 33.3-119.0 -82.1 -2.6 2.5 -3.3 57 72 A S - 0 0 11 3,-0.5 -1,-0.5 81,-0.2 5,-0.3 -0.561 65.7-153.3 -76.0 136.2 -4.7 5.4 -2.0 58 73 A K S S+ 0 0 85 79,-2.4 -1,-0.1 -2,-0.3 80,-0.1 0.886 96.1 34.5 -72.3 -40.6 -6.7 7.3 -4.6 59 74 A K S S+ 0 0 119 1,-0.2 -1,-0.2 78,-0.2 79,-0.1 0.695 122.0 46.2 -91.9 -19.8 -6.7 10.6 -2.7 60 75 A V S S- 0 0 101 77,-0.2 -3,-0.5 0, 0.0 -1,-0.2 -0.745 90.2-153.8-119.9 79.2 -3.2 10.3 -1.1 61 76 A P - 0 0 78 0, 0.0 -3,-0.1 0, 0.0 -6,-0.1 -0.235 16.5-112.1 -67.7 138.4 -1.1 9.2 -4.0 62 77 A N > - 0 0 22 -5,-0.3 3,-1.6 -8,-0.2 0, 0.0 -0.374 28.1-121.9 -57.5 143.0 2.1 7.2 -3.7 63 78 A E T 3 S+ 0 0 114 1,-0.3 -1,-0.1 -2,-0.0 -9,-0.0 0.797 109.7 51.3 -62.1 -26.6 5.1 9.3 -4.7 64 79 A D T 3 S+ 0 0 31 -10,-0.2 -1,-0.3 2,-0.0 -9,-0.1 0.185 75.3 140.0-101.8 16.0 6.0 6.8 -7.3 65 80 A E < - 0 0 42 -3,-1.6 2,-0.3 -11,-0.1 -11,-0.2 -0.268 32.5-163.6 -52.7 143.0 2.7 6.5 -9.2 66 81 A Q E -M 53 0C 77 -13,-2.2 -13,-3.1 2,-0.0 2,-0.4 -0.966 8.4-149.2-128.9 149.8 3.0 6.2 -12.9 67 82 A T E +M 52 0C 53 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.966 21.6 167.0-116.7 136.0 0.4 6.7 -15.6 68 83 A R E -M 51 0C 32 -17,-2.5 -17,-3.1 -2,-0.4 26,-0.0 -0.905 19.5-147.1-135.6 167.1 0.4 4.9 -19.0 69 84 A V - 0 0 59 -2,-0.3 26,-1.7 -19,-0.2 2,-0.2 -0.906 36.4 -87.6-127.5 162.0 -2.0 4.3 -21.8 70 85 A P E -N 94 0C 29 0, 0.0 24,-0.2 0, 0.0 3,-0.1 -0.524 32.7-178.9 -68.0 133.2 -2.5 1.4 -24.2 71 86 A K E S+ 0 0 78 22,-3.8 2,-0.3 1,-0.4 23,-0.2 0.754 79.3 4.3 -90.1 -37.7 -0.3 1.6 -27.2 72 87 A E E -N 93 0C 87 21,-1.4 21,-2.7 -3,-0.1 -1,-0.4 -0.991 66.0-154.8-145.7 146.2 -1.8 -1.6 -28.5 73 88 A K E -N 92 0C 59 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.988 10.9-161.3-126.0 134.6 -4.6 -3.9 -27.4 74 89 A F E +N 91 0C 37 17,-2.8 17,-2.4 -2,-0.4 2,-0.3 -0.952 10.0 177.1-122.3 137.4 -4.8 -7.6 -28.2 75 90 A F - 0 0 28 -2,-0.4 15,-0.1 15,-0.2 13,-0.1 -0.842 42.7-108.8-130.4 162.2 -7.8 -10.0 -28.1 76 91 A c S S+ 0 0 19 13,-0.5 160,-0.4 11,-0.4 2,-0.3 0.895 103.9 26.8 -58.3 -41.7 -8.4 -13.6 -29.0 77 92 A L S > S- 0 0 83 4,-0.3 3,-1.9 10,-0.2 -1,-0.1 -0.898 78.0-121.3-125.8 152.2 -10.5 -12.6 -32.0 78 93 A S T 3 S+ 0 0 132 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 0.832 115.6 60.1 -59.2 -29.2 -10.6 -9.6 -34.3 79 94 A S T 3 S- 0 0 63 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.658 102.9-135.5 -68.0 -18.6 -14.3 -9.2 -33.2 80 95 A K < + 0 0 86 -3,-1.9 -2,-0.1 1,-0.2 2,-0.1 0.634 51.1 155.4 63.5 18.3 -13.1 -8.8 -29.6 81 95AA N + 0 0 106 -6,-0.1 2,-0.3 7,-0.0 -4,-0.3 -0.419 16.4 171.2 -74.5 148.8 -15.9 -11.2 -28.6 82 96 A Y - 0 0 106 -2,-0.1 2,-0.2 -3,-0.1 5,-0.2 -0.911 15.3-145.8-146.2 171.8 -15.8 -13.3 -25.5 83 97 A T - 0 0 35 3,-2.7 5,-0.1 -2,-0.3 0, 0.0 -0.668 37.3 -92.5-131.0-176.1 -18.1 -15.5 -23.6 84 98 A L S S+ 0 0 56 -2,-0.2 116,-0.1 1,-0.2 3,-0.1 0.485 125.1 34.8 -78.2 -3.0 -18.9 -16.5 -20.0 85 99 A W S S+ 0 0 89 1,-0.3 81,-3.0 80,-0.1 2,-0.3 0.475 122.8 8.5-130.6 -6.9 -16.5 -19.5 -20.4 86 100 A D S S+ 0 0 28 79,-0.2 -3,-2.7 80,-0.1 -1,-0.3 -0.981 98.4 38.6-160.4 171.0 -13.7 -18.3 -22.6 87 101 A K + 0 0 47 -2,-0.3 2,-2.1 -5,-0.2 -11,-0.4 0.395 61.1 135.2 69.9 3.3 -11.8 -15.5 -24.4 88 102 A D + 0 0 3 -5,-0.1 2,-0.3 -47,-0.1 127,-0.2 -0.521 42.8 108.0 -85.9 77.8 -12.4 -12.8 -21.7 89 103 A I - 0 0 0 -2,-2.1 -13,-0.5 -48,-0.3 2,-0.4 -0.992 44.4-172.0-152.7 139.6 -8.8 -11.6 -21.9 90 104 A M E -L 40 0C 0 -50,-2.6 -50,-2.6 -2,-0.3 2,-0.5 -0.988 9.9-155.9-138.9 130.0 -7.1 -8.5 -23.2 91 105 A L E -LN 39 74C 0 -17,-2.4 -17,-2.8 -2,-0.4 2,-0.5 -0.925 14.8-162.5-105.4 127.2 -3.3 -8.0 -23.4 92 106 A I E -LN 38 73C 0 -54,-3.2 -54,-2.4 -2,-0.5 2,-0.6 -0.934 12.7-151.8-114.9 128.4 -2.2 -4.4 -23.4 93 107 A R E -LN 37 72C 92 -21,-2.7 -22,-3.8 -2,-0.5 -21,-1.4 -0.890 28.9-129.3 -93.0 123.9 1.2 -3.0 -24.6 94 108 A L E - 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