==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 21-APR-09 2WGN . COMPND 2 MOLECULE: INHIBITOR OF CYSTEINE PEPTIDASE COMPND 3; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR Y.FU,B.O.SMITH . 132 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 54 40.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 20.5 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 . 0 0.0 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 . 13 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 1 0 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 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 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 -20 B M 0 0 224 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 125.9 52.9 19.0 28.5 2 -19 B G + 0 0 73 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.353 360.0 120.8-148.9 -3.7 52.5 21.3 25.6 3 -18 B S + 0 0 87 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.588 25.0 169.2 -73.8 117.0 51.6 19.1 22.6 4 -17 B S - 0 0 112 -2,-0.5 -1,-0.2 1,-0.1 0, 0.0 0.568 26.4-162.0-102.0 -14.6 48.3 20.2 21.2 5 -16 B H - 0 0 151 3,-0.0 2,-0.2 0, 0.0 -1,-0.1 0.018 21.8 -81.5 58.3-171.7 48.6 18.1 18.0 6 -15 B H S S+ 0 0 167 2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.715 81.6 19.1-122.5 173.8 46.4 18.8 15.0 7 -14 B H S S- 0 0 184 -2,-0.2 2,-0.3 1,-0.0 0, 0.0 0.031 86.8 -78.2 58.4-172.6 42.9 18.0 13.8 8 -13 B H - 0 0 184 3,-0.0 2,-0.2 0, 0.0 -1,-0.0 -0.946 34.2-140.2-127.5 147.9 40.1 17.0 16.2 9 -12 B H - 0 0 157 -2,-0.3 2,-0.5 1,-0.0 3,-0.3 -0.643 32.5 -93.6-103.5 162.0 39.4 13.7 18.0 10 -11 B H S S+ 0 0 174 -2,-0.2 -1,-0.0 1,-0.2 0, 0.0 -0.637 70.2 123.2 -78.2 119.1 36.0 12.1 18.7 11 -10 B S S S+ 0 0 98 -2,-0.5 -1,-0.2 0, 0.0 -3,-0.0 0.406 71.3 48.8-147.0 -21.8 34.7 13.0 22.1 12 -9 B S S S- 0 0 89 -3,-0.3 -2,-0.1 0, 0.0 -3,-0.0 0.825 84.5-149.5 -93.4 -39.6 31.3 14.5 21.5 13 -8 B G + 0 0 51 1,-0.1 4,-0.1 3,-0.0 -3,-0.0 0.999 30.3 163.9 65.3 74.2 29.8 11.9 19.2 14 -7 B L + 0 0 160 2,-0.1 -1,-0.1 3,-0.0 -4,-0.0 0.426 53.3 82.3 -99.5 -2.2 27.4 13.8 17.0 15 -6 B V S S- 0 0 85 1,-0.1 2,-0.2 2,-0.0 0, 0.0 -0.790 93.9 -92.9-105.5 148.0 27.2 11.0 14.5 16 -5 B P + 0 0 95 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 -0.370 46.9 162.6 -60.3 124.2 24.9 7.9 14.7 17 -4 B R + 0 0 213 -2,-0.2 -3,-0.0 -4,-0.1 -4,-0.0 0.347 68.9 58.8-122.5 -1.0 26.8 5.0 16.3 18 -3 B G S S+ 0 0 71 2,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.043 95.0 72.6-119.9 31.0 23.8 2.8 17.2 19 -2 B S - 0 0 77 -3,-0.1 2,-0.4 2,-0.0 0, 0.0 -0.986 58.5-152.1-144.4 152.9 22.3 2.3 13.7 20 -1 B H - 0 0 167 -2,-0.3 2,-0.5 -3,-0.0 -3,-0.0 -0.990 10.8-145.2-131.4 127.5 23.1 0.4 10.5 21 0 B M + 0 0 177 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.780 47.9 122.9 -93.8 128.4 22.1 1.4 7.0 22 1 B Q + 0 0 179 -2,-0.5 -1,-0.2 1,-0.3 3,-0.0 0.404 57.3 69.0-150.0 -34.5 21.3 -1.5 4.6 23 2 B K S S- 0 0 81 1,-0.1 -1,-0.3 2,-0.1 20,-0.1 -0.578 74.8-127.3 -95.2 159.5 17.8 -0.9 3.3 24 3 B P S S- 0 0 71 0, 0.0 -1,-0.1 0, 0.0 15,-0.0 0.952 89.9 -37.3 -66.6 -52.8 16.6 1.9 0.9 25 4 B V - 0 0 56 19,-0.3 -2,-0.1 -3,-0.0 20,-0.1 0.466 61.4-172.2-141.2 -45.3 13.8 3.1 3.1 26 5 B V S S+ 0 0 30 18,-0.5 20,-2.3 19,-0.1 2,-0.3 0.559 72.4 57.7 52.2 9.0 12.2 0.0 4.7 27 6 B T - 0 0 48 18,-0.2 2,-0.2 17,-0.1 20,-0.2 -0.989 56.0-176.5-160.5 158.0 9.6 2.5 5.9 28 7 B L + 0 0 19 -2,-0.3 20,-0.4 18,-0.1 3,-0.0 -0.736 24.9 138.8-165.0 110.2 7.1 5.0 4.7 29 8 B D + 0 0 92 -2,-0.2 -1,-0.1 18,-0.1 18,-0.0 0.671 52.1 88.3-120.0 -41.1 4.8 7.3 6.8 30 9 B D - 0 0 56 1,-0.1 95,-0.0 3,-0.1 0, 0.0 -0.327 57.7-156.7 -64.2 143.5 4.9 10.7 5.0 31 10 B A S S+ 0 0 59 1,-0.1 3,-0.3 94,-0.1 -1,-0.1 0.203 83.3 71.5-105.5 13.2 2.2 11.2 2.3 32 11 B D S S+ 0 0 140 1,-0.2 2,-1.0 2,-0.0 3,-0.1 0.809 86.5 60.5 -95.1 -38.4 4.2 13.9 0.5 33 12 B D + 0 0 97 1,-0.2 4,-0.2 2,-0.0 -1,-0.2 -0.205 61.3 136.2 -84.8 45.3 7.0 11.7 -0.9 34 13 B a + 0 0 32 -2,-1.0 94,-1.9 -3,-0.3 -1,-0.2 0.288 33.2 133.4 -75.6 12.8 4.5 9.6 -2.9 35 14 B S S S- 0 0 83 1,-0.2 2,-2.6 -3,-0.1 93,-0.1 -0.127 80.9 -78.2 -59.7 160.8 6.9 9.9 -5.8 36 15 B P - 0 0 70 0, 0.0 93,-0.2 0, 0.0 -1,-0.2 -0.359 59.6-158.8 -63.6 75.9 7.7 6.7 -7.8 37 16 B L E -a 129 0A 63 -2,-2.6 93,-2.4 91,-0.8 2,-0.3 -0.372 11.1-127.6 -61.8 130.4 10.1 5.4 -5.2 38 17 B K E -a 130 0A 124 91,-0.1 93,-0.2 -2,-0.1 2,-0.2 -0.618 31.5-178.1 -83.4 138.7 12.6 2.9 -6.6 39 18 B L E -a 131 0A 6 91,-1.4 93,-0.9 -2,-0.3 2,-0.3 -0.580 15.0-140.9-123.5-174.2 12.9 -0.5 -4.9 40 19 B T > - 0 0 81 -2,-0.2 2,-0.9 91,-0.2 3,-0.8 -0.970 31.4-100.5-155.6 137.3 14.9 -3.7 -5.2 41 20 B Q T 3 S+ 0 0 110 91,-0.4 59,-0.1 -2,-0.3 61,-0.1 -0.411 110.5 42.3 -60.7 100.3 14.2 -7.4 -4.8 42 21 B G T 3 S+ 0 0 45 -2,-0.9 2,-0.4 1,-0.3 -1,-0.2 0.533 84.7 109.9 133.7 23.5 15.5 -8.0 -1.3 43 22 B Q < - 0 0 7 -3,-0.8 56,-1.7 -20,-0.1 -1,-0.3 -0.990 55.1-135.1-130.4 133.8 14.5 -5.1 0.8 44 23 B E E -D 98 0B 65 -2,-0.4 -18,-0.5 54,-0.2 -19,-0.3 -0.052 5.7-154.3 -73.7-179.6 11.9 -5.0 3.7 45 24 B L E +D 97 0B 8 52,-1.7 52,-1.5 -19,-0.1 2,-1.1 -0.514 13.7 176.1-161.5 81.8 9.2 -2.4 4.2 46 25 B V E -D 96 0B 30 -20,-2.3 50,-0.2 50,-0.2 -18,-0.1 -0.726 21.3-155.1 -95.1 87.6 8.0 -2.1 7.8 47 26 B L E -D 95 0B 1 48,-1.9 48,-0.5 -2,-1.1 2,-0.3 -0.083 6.6-161.2 -57.5 160.6 5.6 0.8 7.7 48 27 B T E +D 94 0B 67 -20,-0.4 46,-0.1 46,-0.1 -1,-0.0 -0.835 17.6 160.1-152.6 108.6 4.9 2.9 10.9 49 28 B L E -D 93 0B 15 44,-0.8 44,-0.8 -2,-0.3 2,-0.2 -0.961 39.9-106.7-131.4 148.3 1.9 5.1 11.4 50 29 B P + 0 0 106 0, 0.0 2,-0.3 0, 0.0 42,-0.1 -0.505 48.4 153.1 -75.0 137.9 0.2 6.5 14.6 51 30 B S - 0 0 12 -2,-0.2 7,-0.1 40,-0.2 42,-0.1 -0.986 38.3-134.7-159.8 159.2 -3.1 5.0 15.7 52 31 B N >> - 0 0 70 5,-0.5 3,-1.6 -2,-0.3 4,-0.9 -0.901 9.8-174.0-125.5 102.2 -5.2 4.5 18.8 53 32 B P T 34 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.438 82.0 74.2 -72.5 2.4 -6.7 0.9 19.3 54 33 B T T 34 S+ 0 0 114 35,-0.2 36,-0.0 37,-0.1 -2,-0.0 0.503 99.2 43.1 -91.8 -6.2 -8.6 2.3 22.3 55 34 B T T <4 S- 0 0 91 -3,-1.6 3,-0.1 2,-0.1 -1,-0.0 0.857 100.7-119.8-101.0 -66.3 -11.0 4.2 20.0 56 35 B G S < S+ 0 0 5 -4,-0.9 2,-0.9 1,-0.2 56,-0.1 0.049 76.4 107.6 146.2 -28.5 -12.1 2.0 17.1 57 36 B F + 0 0 71 -5,-0.2 -5,-0.5 56,-0.1 -1,-0.2 -0.710 45.2 164.3 -84.3 105.1 -11.0 3.8 14.0 58 37 B R E -B 112 0A 80 -2,-0.9 54,-1.4 54,-0.6 2,-0.7 -0.198 44.9 -79.7-103.2-163.2 -8.0 2.0 12.6 59 38 B W E -B 111 0A 23 52,-0.3 2,-0.3 -2,-0.1 52,-0.3 -0.900 40.2-146.2-109.5 107.9 -6.2 2.0 9.3 60 39 B E E -B 110 0A 48 50,-1.0 50,-1.9 -2,-0.7 2,-0.8 -0.526 13.3-131.5 -74.0 133.4 -7.9 -0.0 6.6 61 40 B L E +B 109 0A 47 -2,-0.3 48,-0.2 48,-0.2 -1,-0.1 -0.770 39.6 156.4 -90.0 109.6 -5.6 -1.7 4.1 62 41 B R E S+ 0 0 124 46,-1.4 47,-0.2 -2,-0.8 -1,-0.2 0.895 70.5 15.2 -94.0 -73.7 -6.8 -1.1 0.5 63 42 B N E +B 108 0A 54 45,-1.8 45,-2.3 1,-0.1 -1,-0.2 -0.819 59.5 174.3-109.6 92.4 -3.9 -1.4 -1.9 64 43 B P - 0 0 33 0, 0.0 43,-0.1 0, 0.0 -1,-0.1 0.262 52.8-115.6 -79.6 13.6 -1.0 -3.3 -0.2 65 44 B A >> + 0 0 0 41,-0.5 4,-2.6 1,-0.1 3,-1.9 0.790 61.9 156.2 56.6 28.6 0.9 -3.3 -3.5 66 45 B A T 34 + 0 0 73 1,-0.3 -1,-0.1 2,-0.2 5,-0.1 0.590 54.8 84.2 -60.6 -8.5 0.6 -7.1 -3.3 67 46 B S T 34 S- 0 0 104 39,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.846 119.4 -4.4 -63.7 -34.6 1.0 -6.9 -7.1 68 47 B V T <4 S+ 0 0 15 -3,-1.9 33,-1.3 1,-0.2 32,-0.8 0.609 124.1 73.1-127.9 -36.9 4.7 -6.8 -6.7 69 48 B L E < -E 99 0B 5 -4,-2.6 2,-0.4 30,-0.2 30,-0.2 -0.705 69.3-145.6 -88.7 134.0 5.5 -6.7 -3.0 70 49 B K E -E 98 0B 130 28,-2.1 28,-2.2 -2,-0.4 2,-0.2 -0.811 11.1-131.1-101.7 138.6 4.9 -9.9 -1.0 71 50 B R E -E 97 0B 142 -2,-0.4 26,-0.2 26,-0.2 24,-0.0 -0.593 4.3-146.7 -87.1 148.2 3.7 -9.8 2.6 72 51 B L - 0 0 98 24,-1.2 -1,-0.1 1,-0.3 25,-0.1 0.986 61.5 -50.0 -75.6 -67.1 5.4 -11.8 5.4 73 52 B G - 0 0 25 23,-0.4 -1,-0.3 2,-0.1 23,-0.3 -0.984 40.8-104.3-168.2 161.8 2.5 -12.8 7.6 74 53 B P S S+ 0 0 109 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.846 93.3 94.6 -61.3 -35.2 -0.5 -11.6 9.6 75 54 B E + 0 0 132 1,-0.2 -2,-0.1 -3,-0.1 3,-0.0 -0.456 37.1 145.7 -63.8 113.1 1.4 -11.8 12.8 76 55 B V + 0 0 57 -2,-0.5 2,-0.5 19,-0.0 -1,-0.2 0.193 43.5 91.4-133.3 11.9 2.8 -8.3 13.5 77 56 B Y S S- 0 0 160 14,-0.0 2,-0.3 16,-0.0 16,-0.0 -0.952 70.5-132.3-116.7 125.4 2.6 -8.2 17.3 78 57 B S - 0 0 78 -2,-0.5 -2,-0.0 1,-0.1 0, 0.0 -0.562 7.0-158.2 -76.5 132.7 5.4 -9.3 19.5 79 58 B N S S+ 0 0 144 -2,-0.3 -1,-0.1 2,-0.0 2,-0.1 0.839 76.6 56.0 -77.7 -35.1 4.5 -11.6 22.4 80 59 B S S S- 0 0 108 4,-0.0 2,-0.4 0, 0.0 -2,-0.1 -0.231 79.3-129.9 -88.5-178.7 7.5 -10.7 24.4 81 60 B E + 0 0 146 1,-0.1 -2,-0.0 3,-0.1 0, 0.0 -0.958 41.1 140.2-141.3 119.6 8.8 -7.3 25.6 82 61 B E S S+ 0 0 170 -2,-0.4 -1,-0.1 0, 0.0 0, 0.0 0.688 86.6 18.2-118.6 -65.1 12.3 -6.0 25.2 83 62 B D S S- 0 0 146 2,-0.0 3,-0.3 0, 0.0 -2,-0.0 0.261 105.6-118.9 -94.8 10.4 12.3 -2.3 24.3 84 63 B S - 0 0 67 1,-0.2 2,-2.1 3,-0.0 -3,-0.1 0.949 17.5-139.6 49.1 91.8 8.7 -1.9 25.6 85 64 B G + 0 0 55 1,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.477 59.9 122.2 -80.2 72.6 6.7 -0.8 22.5 86 65 B L + 0 0 111 -2,-2.1 5,-0.1 -3,-0.3 -1,-0.1 -0.838 28.6 170.4-139.6 98.5 4.5 1.6 24.4 87 66 B V S S- 0 0 123 3,-0.4 -1,-0.1 -2,-0.4 4,-0.1 0.731 74.8 -78.0 -77.0 -23.5 4.5 5.2 23.2 88 67 B G S S+ 0 0 74 2,-0.2 3,-0.1 3,-0.0 -2,-0.1 0.609 119.3 69.7 128.6 36.0 1.6 6.0 25.5 89 68 B S S S- 0 0 38 1,-0.3 2,-0.4 -36,-0.0 -35,-0.2 0.270 92.2-119.0-155.1 1.9 -1.6 4.7 23.8 90 69 B G S S+ 0 0 34 -38,-0.1 -3,-0.4 -37,-0.1 -1,-0.3 -0.753 76.0 21.7 93.1-133.1 -1.2 0.9 24.0 91 70 B G - 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