==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-SEP-02 1MPZ . COMPND 2 MOLECULE: OBTUSTATIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MACROVIPERA LEBETINA OBTUSA; . AUTHOR M.P.MORENO-MURCIANO,D.MONLEON,C.MARCINKIEWICZ,J.J.CALVETE, . 41 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 13 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 2.4 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 . 7 17.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 2.4 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+4), SAME NUMBER PER 100 RESIDUES . 1 2.4 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 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 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 a 0 0 66 0, 0.0 37,-0.9 0, 0.0 9,-0.1 0.000 360.0 360.0 360.0 124.3 -3.2 -6.2 1.9 2 2 A T + 0 0 59 35,-0.2 9,-0.1 4,-0.1 37,-0.1 -0.336 360.0 139.1-152.8 60.3 -0.5 -6.3 4.6 3 3 A T S S- 0 0 107 3,-0.0 -1,-0.0 7,-0.0 8,-0.0 0.954 79.0 -63.5 -70.4 -52.8 1.9 -9.2 4.0 4 4 A G S S+ 0 0 39 32,-0.1 3,-0.2 -3,-0.0 31,-0.0 -0.221 114.8 6.7-157.2-108.5 5.0 -7.3 4.9 5 5 A P S S- 0 0 55 0, 0.0 2,-5.7 0, 0.0 29,-0.4 0.387 72.7-164.4 -74.9 4.4 6.7 -4.3 3.3 6 6 A b > + 0 0 0 2,-0.1 5,-0.6 29,-0.1 23,-0.1 -0.036 56.0 113.8 44.9 -62.3 3.6 -4.1 1.1 7 7 A c B 5S-a 11 0A 0 -2,-5.7 2,-0.8 1,-0.3 27,-0.1 -0.085 107.3 -17.4 -37.7 104.6 5.7 -1.8 -1.1 8 8 A R T 5S+ 0 0 189 3,-0.9 -1,-0.3 1,-0.2 3,-0.2 -0.182 146.6 59.9 84.2 -42.4 5.9 -4.0 -4.1 9 9 A Q T 5S- 0 0 109 -2,-0.8 2,-0.6 1,-0.2 -1,-0.2 0.956 126.6 -0.0 -77.8 -83.9 4.8 -7.0 -2.0 10 10 A a T 5S+ 0 0 6 1,-0.1 28,-0.4 -3,-0.1 -3,-0.3 -0.570 115.8 85.6-108.8 65.0 1.4 -6.2 -0.5 11 11 A K B < +a 7 0A 14 -5,-0.6 -3,-0.9 -2,-0.6 -1,-0.1 -0.568 28.0 147.4-166.3 92.6 0.9 -2.8 -2.0 12 12 A L + 0 0 150 -2,-0.1 15,-0.1 -5,-0.1 -5,-0.0 0.334 36.1 135.3-108.4 1.3 -0.5 -2.5 -5.5 13 13 A K S S- 0 0 21 13,-0.2 2,-2.2 1,-0.2 3,-0.1 0.030 78.0 -93.5 -46.3 160.1 -2.3 0.8 -4.7 14 14 A P S S- 0 0 112 0, 0.0 -1,-0.2 0, 0.0 17,-0.1 -0.197 76.3 -81.0 -75.1 47.8 -2.0 3.6 -7.2 15 15 A A S S+ 0 0 60 -2,-2.2 15,-0.1 15,-0.1 16,-0.1 0.916 72.4 163.7 50.6 99.3 1.0 4.9 -5.3 16 16 A G - 0 0 22 1,-0.2 2,-0.3 11,-0.1 14,-0.1 0.602 37.1 -76.7-106.8-101.8 -0.4 6.9 -2.4 17 17 A T > - 0 0 58 0, 0.0 12,-3.6 0, 0.0 3,-0.7 -0.907 49.5 -66.1-156.9-179.2 1.7 7.8 0.6 18 18 A T T 3 S- 0 0 89 1,-0.3 10,-0.2 10,-0.3 9,-0.0 -0.682 111.4 -17.8 -83.7 127.7 3.2 6.5 3.8 19 19 A d T 3 S+ 0 0 65 -2,-0.4 -1,-0.3 8,-0.1 19,-0.0 0.912 104.8 122.9 40.9 57.3 0.8 5.5 6.5 20 20 A W < - 0 0 167 -3,-0.7 -2,-0.1 16,-0.0 -1,-0.1 0.786 39.1-179.1-106.4 -70.9 -1.9 7.5 4.7 21 21 A K - 0 0 71 -4,-0.3 17,-0.0 2,-0.0 -3,-0.0 0.624 18.8-148.3 69.7 130.2 -4.8 5.2 3.8 22 22 A T - 0 0 53 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.914 43.2 -94.0 -91.0 -73.6 -7.8 6.6 1.9 23 23 A S S S+ 0 0 103 17,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.331 108.6 38.2 155.2 40.9 -10.8 4.7 3.1 24 24 A L S S+ 0 0 167 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.180 129.2 8.9-168.7 -42.7 -11.4 1.8 0.7 25 25 A T S S- 0 0 55 14,-0.0 -12,-0.0 -24,-0.0 0, 0.0 0.718 88.6-129.6-116.0 -63.0 -8.0 0.3 -0.3 26 26 A S - 0 0 1 13,-0.1 -13,-0.2 -15,-0.0 12,-0.1 0.532 14.6-159.9 105.1 110.0 -5.3 1.9 1.9 27 27 A H + 0 0 30 2,-0.1 3,-0.3 10,-0.1 11,-0.2 0.955 33.6 148.6 -80.2 -58.1 -2.1 3.4 0.5 28 28 A Y S S+ 0 0 66 1,-0.2 8,-0.6 -10,-0.2 -10,-0.3 0.746 80.4 16.7 20.9 52.9 0.1 3.3 3.6 29 29 A b S S- 0 0 0 -12,-3.6 -1,-0.2 6,-0.1 -2,-0.1 -0.840 75.7-133.6 165.2-123.0 3.0 2.8 1.2 30 30 A T - 0 0 52 -3,-0.3 -15,-0.1 -2,-0.3 -2,-0.1 0.137 58.8 -81.6 157.7 -18.3 3.2 3.4 -2.6 31 31 A G S S+ 0 0 24 -26,-0.2 2,-0.4 -4,-0.1 -24,-0.2 0.734 103.5 40.6 92.9 103.4 4.9 0.3 -3.9 32 32 A K S S+ 0 0 149 -27,-0.2 2,-0.7 -21,-0.0 -23,-0.2 -0.835 116.4 18.3 138.5 -96.8 8.6 -0.1 -3.7 33 33 A S S S+ 0 0 106 -2,-0.4 2,-0.2 -25,-0.1 -25,-0.1 -0.754 91.0 118.7-113.4 82.3 10.3 1.1 -0.5 34 34 A c - 0 0 21 -2,-0.7 -5,-0.1 -29,-0.4 -16,-0.1 -0.625 40.7-169.4-129.3-172.6 7.5 1.4 2.1 35 35 A D + 0 0 137 -2,-0.2 -6,-0.1 -7,-0.2 -29,-0.1 0.076 49.1 114.1-174.8 35.8 6.6 -0.2 5.4 36 36 A d - 0 0 8 -8,-0.6 2,-0.5 -31,-0.3 -29,-0.1 -0.964 66.7-116.9-122.2 136.8 3.0 0.8 6.2 37 37 A P - 0 0 59 0, 0.0 2,-1.2 0, 0.0 -35,-0.2 -0.606 19.8-157.9 -75.0 117.6 0.1 -1.6 6.4 38 38 A L S S+ 0 0 0 -37,-0.9 -25,-0.0 -2,-0.5 -9,-0.0 -0.602 70.0 66.8 -96.0 71.7 -2.4 -0.7 3.6 39 39 A Y - 0 0 138 -2,-1.2 2,-0.4 -37,-0.1 -1,-0.1 -0.257 68.7-147.5 170.4 93.4 -5.5 -2.3 5.2 40 40 A P 0 0 86 0, 0.0 -2,-0.0 0, 0.0 -17,-0.0 -0.593 360.0 360.0 -75.0 122.1 -7.2 -1.1 8.4 41 41 A G 0 0 109 -2,-0.4 0, 0.0 0, 0.0 0, 0.0 0.275 360.0 360.0-168.7 360.0 -8.6 -4.0 10.4