==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-FEB-02 1GVK . COMPND 2 MOLECULE: PEPTIDE INHIBITOR; . SOURCE 2 SYNTHETIC: YES; . AUTHOR G.KATONA,R.C.WILMOUTH,P.A.WRIGHT,G.I.BERGLUND,J.HAJDU,R.NEUT . 243 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 63.8 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 . 83 34.2 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 2.1 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 . 18 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.1 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 1 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 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 . 6 2 2 6 1 1 0 1 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 0 1 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 5 A N 0 0 66 0, 0.0 212,-2.4 0, 0.0 216,-0.0 0.000 360.0 360.0 360.0 112.4 -14.5 19.1 37.5 2 6 A P B A 212 0A 55 0, 0.0 210,-0.3 0, 0.0 209,-0.1 -0.359 360.0 360.0 -60.5 141.0 -10.9 19.9 38.3 3 7 A I 0 0 7 208,-1.8 189,-2.8 186,-0.1 187,-2.1 0.468 360.0 360.0-130.4 360.0 -9.7 23.2 36.9 4 !* 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 5 16 B V > 0 0 0 0, 0.0 3,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 120.3 -11.3 33.4 35.6 6 17 B V B 3 +I 186 0B 10 180,-2.3 180,-1.8 1,-0.2 134,-0.1 -0.782 360.0 14.2 -89.4 135.5 -14.8 34.1 34.4 7 18 B G T 3 S+ 0 0 40 132,-0.6 -1,-0.2 -2,-0.4 178,-0.1 0.785 97.7 145.7 73.4 22.8 -16.1 37.6 35.2 8 19 B G < - 0 0 22 -3,-0.6 2,-0.3 131,-0.1 144,-0.2 -0.237 43.7-137.3 -79.8 175.2 -12.6 38.9 36.1 9 20 B T E -B 151 0A 85 142,-2.5 142,-2.5 -2,-0.0 2,-0.3 -0.911 38.9 -91.3-126.1 155.5 -10.8 42.1 35.7 10 21 B E E -B 150 0A 99 -2,-0.3 140,-0.3 140,-0.2 2,-0.2 -0.529 44.7-128.0 -68.1 130.0 -7.2 42.5 34.6 11 22 B A - 0 0 1 138,-2.8 2,-0.2 -2,-0.3 138,-0.1 -0.502 20.6-109.0 -72.1 146.0 -4.9 42.5 37.6 12 23 B Q > - 0 0 136 -2,-0.2 3,-2.1 1,-0.1 4,-0.5 -0.543 37.6-114.5 -67.8 145.7 -2.4 45.3 38.1 13 24 B R T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.649 111.2 41.1 -71.6 -12.1 1.0 43.6 37.4 14 25 B N T 3 S+ 0 0 92 1,-0.1 -1,-0.3 2,-0.0 99,-0.0 0.263 90.3 89.7-115.0 16.2 2.4 44.0 41.0 15 26 B S S < S+ 0 0 51 -3,-2.1 -2,-0.1 1,-0.2 -1,-0.1 0.875 98.3 26.1 -73.8 -36.2 -0.8 43.2 42.9 16 27 B W > + 0 0 24 -4,-0.5 3,-2.0 1,-0.1 -1,-0.2 -0.555 66.6 163.3-129.6 63.4 -0.3 39.4 43.2 17 28 B P T 3 S+ 0 0 30 0, 0.0 97,-1.6 0, 0.0 45,-0.3 0.585 72.2 62.1 -70.8 -7.2 3.5 38.8 43.1 18 29 B S T 3 S+ 0 0 7 95,-0.2 20,-2.7 97,-0.1 2,-0.2 0.560 78.5 108.0 -89.6 -8.2 3.2 35.3 44.5 19 30 B Q E < -J 37 0C 5 -3,-2.0 43,-0.4 18,-0.2 44,-0.4 -0.517 50.2-173.4 -68.5 135.8 1.1 34.1 41.5 20 31 B I E -J 36 0C 0 16,-2.4 16,-0.9 -2,-0.2 2,-0.5 -0.858 23.5-129.0-123.7 160.6 3.0 31.8 39.2 21 32 B S E -JK 35 60C 0 39,-2.2 39,-2.4 -2,-0.3 2,-0.5 -0.955 18.2-153.7-106.1 121.7 2.2 30.2 35.8 22 33 B L E -JK 34 59C 0 12,-3.0 11,-2.9 -2,-0.5 12,-1.8 -0.894 23.4-179.7 -95.9 122.9 2.8 26.4 35.7 23 34 B Q E -JK 32 58C 10 35,-2.8 35,-2.4 -2,-0.5 2,-0.3 -0.880 18.3-147.1-128.6 151.6 3.6 25.4 32.1 24 35 B Y E -JK 31 57C 68 7,-2.4 7,-2.6 -2,-0.3 2,-0.3 -0.900 28.9-103.8-119.8 153.5 4.3 22.1 30.3 25 36 B R E +J 30 0C 133 31,-2.1 2,-0.3 -2,-0.3 31,-0.3 -0.570 38.3 174.8 -75.3 132.0 6.5 21.5 27.3 26 36AB S E > -J 29 0C 66 3,-3.0 3,-1.3 -2,-0.3 2,-0.4 -0.864 58.8 -56.8-144.4 106.1 4.5 21.0 24.2 27 36BB G T 3 S- 0 0 73 -2,-0.3 -2,-0.0 1,-0.2 -1,-0.0 -0.506 120.0 -14.3 58.1-117.0 6.6 20.6 21.0 28 36CB S T 3 S+ 0 0 123 -2,-0.4 2,-0.2 -3,-0.1 -1,-0.2 0.119 132.3 48.6-100.7 18.3 8.8 23.6 20.5 29 37 B S E < S-J 26 0C 71 -3,-1.3 -3,-3.0 -5,-0.0 2,-0.3 -0.790 77.0-108.5-143.6-174.1 7.0 25.6 23.0 30 38 B W E -J 25 0C 63 -5,-0.3 2,-0.4 -2,-0.2 -5,-0.2 -0.947 23.0-155.9-124.2 141.4 5.5 25.9 26.5 31 39 B A E -J 24 0C 28 -7,-2.6 -7,-2.4 -2,-0.3 2,-0.2 -0.982 19.8-122.8-123.6 129.2 1.8 25.9 27.4 32 40 B H E +J 23 0C 20 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.491 38.8 160.4 -61.8 133.0 0.2 27.3 30.5 33 41 B T E - 0 0 21 -11,-2.9 2,-0.3 1,-0.4 157,-0.2 0.654 55.7 -4.0-123.7 -31.1 -1.7 24.7 32.4 34 42 B a E -J 22 0C 4 -12,-1.8 -12,-3.0 157,-0.1 -1,-0.4 -0.964 60.0-114.6-155.7 166.0 -2.2 25.8 36.0 35 43 B G E +J 21 0C 1 157,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.427 29.0 177.2 -93.3-178.6 -1.5 28.4 38.5 36 44 B G E -J 20 0C 0 -16,-0.9 -16,-2.4 -2,-0.2 2,-0.4 -0.945 26.8-114.6-170.4 174.0 0.5 28.2 41.7 37 45 B T E -JL 19 45C 0 8,-2.6 8,-3.0 -2,-0.3 2,-0.5 -0.991 22.8-130.1-123.5 127.4 1.8 30.2 44.6 38 46 B L E + L 0 44C 1 -20,-2.7 78,-3.3 -2,-0.4 6,-0.2 -0.647 34.8 166.3 -71.5 121.4 5.5 30.9 45.3 39 47 B I E + 0 0 3 4,-2.6 2,-0.3 -2,-0.5 5,-0.2 0.611 66.4 14.4-117.5 -18.6 5.9 30.0 48.9 40 48 B R E > S- L 0 43C 88 3,-1.8 3,-1.4 74,-0.1 -1,-0.4 -0.912 89.4-100.2-139.1 166.5 9.8 29.8 49.2 41 49 B Q T 3 S+ 0 0 87 -2,-0.3 66,-2.7 1,-0.3 64,-0.1 0.746 127.8 28.8 -59.5 -22.6 12.3 31.1 46.7 42 50 B N T 3 S+ 0 0 48 64,-0.2 61,-2.6 62,-0.1 2,-0.4 0.126 112.8 75.4-123.6 23.9 12.6 27.5 45.5 43 51 B W E < -LM 40 102C 4 -3,-1.4 -4,-2.6 59,-0.2 -3,-1.8 -0.996 51.2-170.7-140.6 135.2 9.2 26.1 46.3 44 52 B V E -LM 38 101C 0 57,-2.4 57,-2.9 -2,-0.4 2,-0.5 -0.959 14.7-144.4-119.3 139.9 5.7 26.5 44.7 45 53 B M E +LM 37 100C 0 -8,-3.0 -8,-2.6 -2,-0.4 2,-0.2 -0.878 36.2 146.5 -97.5 127.8 2.4 25.3 46.0 46 54 B T E - M 0 99C 0 53,-2.7 53,-2.3 -2,-0.5 2,-0.4 -0.734 50.5 -70.7-142.8-172.0 -0.1 24.1 43.5 47 55 B A > - 0 0 0 -12,-0.4 3,-1.1 51,-0.3 4,-0.5 -0.747 32.6-133.4 -88.0 140.1 -2.9 21.5 43.1 48 56 B A G > S+ 0 0 0 -2,-0.4 3,-1.8 1,-0.2 4,-0.1 0.879 105.6 61.1 -53.8 -42.6 -2.0 17.8 42.9 49 57 B H G > S+ 0 0 22 1,-0.3 3,-1.0 2,-0.2 4,-0.3 0.744 93.0 66.7 -65.1 -21.9 -4.3 17.3 39.9 50 58 B a G < S+ 0 0 0 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.740 106.6 39.5 -66.0 -25.5 -2.1 19.8 38.0 51 59 B V G < S+ 0 0 13 -3,-1.8 -1,-0.2 -4,-0.5 -2,-0.2 0.120 80.1 105.7-115.4 22.5 0.8 17.4 38.0 52 60 B D < + 0 0 64 -3,-1.0 2,-0.2 -4,-0.1 -1,-0.1 0.873 65.8 82.9 -63.7 -36.2 -0.9 14.1 37.5 53 61 B R S S- 0 0 108 -4,-0.3 2,-1.9 -3,-0.2 0, 0.0 -0.543 90.0-122.5 -76.5 139.9 0.3 14.1 33.9 54 62 B E + 0 0 193 -2,-0.2 -1,-0.1 2,-0.0 2,-0.1 -0.148 67.0 142.1 -69.5 33.8 4.0 12.7 33.3 55 63 B L - 0 0 63 -2,-1.9 2,-0.6 1,-0.1 -29,-0.1 -0.353 61.6-107.6 -85.5 165.2 4.8 16.1 31.7 56 64 B T - 0 0 89 -31,-0.3 -31,-2.1 -2,-0.1 2,-0.3 -0.848 45.5-163.7 -88.6 119.5 7.9 18.4 31.7 57 65 B F E -K 24 0C 12 -2,-0.6 21,-1.8 21,-0.2 2,-0.3 -0.809 17.4-179.7-111.0 149.4 7.0 21.4 33.8 58 65AB R E -KN 23 77C 48 -35,-2.4 -35,-2.8 -2,-0.3 2,-0.4 -0.942 19.1-136.8-134.7 156.5 8.4 24.8 34.3 59 66 B V E -KN 22 76C 0 17,-3.0 17,-2.5 -2,-0.3 2,-0.5 -0.945 9.1-158.1-109.5 139.8 7.4 27.7 36.5 60 67 B V E -KN 21 75C 0 -39,-2.4 -39,-2.2 -2,-0.4 3,-0.3 -0.976 11.0-174.9-117.5 120.1 7.2 31.3 35.4 61 68 B V E + N 0 74C 1 13,-2.4 13,-2.3 -2,-0.5 52,-0.1 -0.753 69.5 34.8-102.8 159.4 7.4 33.9 38.1 62 69 B G S S+ 0 0 5 50,-0.6 2,-0.3 -43,-0.4 10,-0.3 0.799 86.5 150.3 68.6 23.1 7.0 37.6 37.4 63 70 B E + 0 0 17 -44,-0.4 -1,-0.2 -3,-0.3 3,-0.1 -0.713 16.7 149.7 -93.8 141.2 4.5 36.8 34.7 64 71 B H S S+ 0 0 8 -2,-0.3 85,-1.8 1,-0.3 2,-0.6 0.577 71.1 34.9-129.4 -53.7 1.6 39.0 33.6 65 72 B N B > -P 148 0D 13 3,-0.3 3,-1.1 83,-0.2 -1,-0.3 -0.957 62.1-159.2-111.7 115.4 0.9 38.5 29.9 66 73 B L T 3 S+ 0 0 37 81,-2.7 -1,-0.1 -2,-0.6 82,-0.1 0.674 93.7 43.2 -64.0 -19.5 1.4 34.9 28.7 67 74 B N T 3 S+ 0 0 106 80,-0.2 2,-0.3 2,-0.0 -1,-0.2 0.333 110.9 53.8-111.3 2.9 1.8 36.0 25.1 68 75 B Q S < S- 0 0 126 -3,-1.1 2,-0.5 79,-0.2 -3,-0.3 -0.986 85.9-102.1-140.4 147.1 4.0 39.1 25.5 69 76 B N - 0 0 136 -2,-0.3 -3,-0.1 1,-0.2 -6,-0.0 -0.582 31.6-177.1 -66.6 118.4 7.4 39.9 27.0 70 77 B N - 0 0 28 -2,-0.5 -1,-0.2 -5,-0.2 -4,-0.0 0.559 36.0-127.5 -90.8 -15.8 6.7 41.7 30.3 71 78 B G S S+ 0 0 62 1,-0.0 -2,-0.1 2,-0.0 -8,-0.1 0.578 95.0 73.8 77.2 12.9 10.4 42.4 31.1 72 79 B T + 0 0 26 -10,-0.3 2,-0.1 -11,-0.0 -9,-0.1 0.382 63.1 120.2-133.7 -4.6 9.9 40.8 34.5 73 80 B E - 0 0 27 -13,-0.1 2,-0.4 40,-0.0 -11,-0.2 -0.366 37.9-166.7 -74.5 148.2 9.7 37.1 34.0 74 81 B Q E -N 61 0C 46 -13,-2.3 -13,-2.4 -2,-0.1 2,-0.4 -0.998 11.3-154.1-125.8 136.4 12.0 34.4 35.5 75 82 B Y E +N 60 0C 112 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.919 18.8 170.3-111.9 129.9 11.7 30.9 34.1 76 83 B V E -N 59 0C 7 -17,-2.5 -17,-3.0 -2,-0.4 -2,-0.0 -0.998 28.8-119.7-148.9 138.1 12.7 27.9 36.2 77 84 B G E -N 58 0C 30 -2,-0.4 27,-2.6 -19,-0.2 2,-0.6 -0.304 27.4-115.5 -72.3 154.1 12.4 24.1 35.8 78 85 B V E +O 103 0C 30 -21,-1.8 25,-0.2 25,-0.2 -21,-0.2 -0.859 32.6 178.4 -89.5 117.8 10.6 21.9 38.3 79 86 B Q E + 0 0 109 23,-2.6 2,-0.3 -2,-0.6 24,-0.2 0.776 64.4 15.2 -93.6 -32.0 13.1 19.6 39.9 80 87 B K E -O 102 0C 90 22,-1.4 22,-2.7 2,-0.0 2,-0.5 -0.993 59.8-156.3-147.2 140.7 11.0 17.6 42.3 81 88 B I E -O 101 0C 69 -2,-0.3 2,-0.6 20,-0.2 20,-0.2 -0.985 7.6-173.5-118.9 122.5 7.2 17.1 42.7 82 89 B V E -O 100 0C 28 18,-3.1 18,-2.6 -2,-0.5 2,-0.3 -0.928 8.3-169.2-120.3 102.5 5.8 16.2 46.0 83 90 B V E -O 99 0C 46 -2,-0.6 16,-0.2 16,-0.2 14,-0.1 -0.604 40.0 -90.7 -83.9 146.9 2.1 15.4 45.8 84 91 B H > - 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