==== 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 22-OCT-09 3KDD . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR E.E.CHUFAN,Y.KAWASAKI,E.FREIRE,L.M.AMZEL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10192.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 2 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 3 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 . 2 3 2 0 0 2 1 3 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 1 0 0 0 2 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 P 0 0 89 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.4 -0.2 39.2 18.3 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.977 360.0-163.2-111.7 121.6 -0.1 36.6 21.1 3 3 A I E -A 197 0A 36 194,-3.2 194,-2.6 -2,-0.5 2,-0.0 -0.917 6.1-151.0-110.3 116.5 0.8 33.1 20.0 4 4 A T - 0 0 69 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.274 13.5-132.6 -78.0 168.7 0.1 30.2 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.106 71.5 111.9-118.9 23.2 2.2 27.1 22.3 6 6 A W S S+ 0 0 188 184,-0.1 2,-0.2 185,-0.1 -1,-0.1 0.865 93.3 14.0 -60.7 -39.0 -0.4 24.3 22.3 7 7 A K S S- 0 0 170 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.783 112.6 -59.0-124.4 175.4 0.8 23.5 18.7 8 8 A R - 0 0 92 -2,-0.2 2,-1.9 1,-0.1 119,-0.1 -0.274 50.7-122.8 -51.9 130.6 3.9 24.5 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.533 46.3 171.0 -80.6 78.4 4.1 28.3 16.2 10 10 A L E +D 23 0B 67 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.704 6.9 176.5 -91.6 137.2 4.1 28.3 12.4 11 11 A V E -D 22 0B 13 11,-2.9 11,-2.8 -2,-0.3 2,-0.6 -0.897 33.2-109.8-131.7 162.7 3.9 31.6 10.4 12 12 A T E -D 21 0B 89 -2,-0.3 55,-0.9 9,-0.2 2,-0.3 -0.864 38.6-171.2 -95.3 124.5 4.0 32.5 6.8 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.4 -2,-0.6 2,-0.5 -0.802 19.2-138.8-111.4 152.9 7.1 34.4 5.8 14 14 A K E +DE 19 65B 101 51,-2.6 51,-2.0 -2,-0.3 2,-0.3 -0.974 34.1 159.1-109.5 124.8 8.1 36.2 2.6 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-2.4 -2,-0.5 49,-0.1 -0.985 62.7 -7.7-149.2 131.5 11.7 35.7 1.6 16 16 A G T 3 S- 0 0 45 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.796 128.3 -55.1 52.8 33.0 13.6 36.1 -1.8 17 17 A G T 3 S+ 0 0 68 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.465 118.8 110.6 84.1 3.0 10.2 36.7 -3.5 18 18 A Q E < -D 15 0B 78 -3,-2.4 -3,-2.8 2,-0.0 2,-0.5 -0.812 64.8-132.1-114.7 148.5 8.9 33.4 -2.1 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.859 34.0 171.3 -94.2 132.1 6.2 32.5 0.4 20 20 A K E -D 13 0B 28 -7,-2.4 -7,-3.4 -2,-0.5 2,-0.5 -0.980 33.1-125.6-138.5 150.7 7.3 29.9 3.0 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.850 38.5 177.3 -92.5 132.0 5.9 28.4 6.2 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.9 -2,-0.5 2,-0.4 -0.958 28.7-118.6-139.8 155.4 8.4 28.7 9.1 23 23 A L E -Df 10 84B 3 60,-3.0 62,-2.8 -2,-0.3 2,-0.9 -0.804 23.1-128.5 -96.9 128.2 8.6 28.0 12.8 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.687 38.9-173.6 -75.7 106.7 9.1 30.8 15.4 25 25 A D > - 0 0 17 60,-2.6 3,-1.7 -2,-0.9 62,-0.4 -0.846 28.6-179.5-123.3 99.4 12.0 29.2 17.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.663 85.6 62.7 -70.8 -16.7 13.5 30.7 20.4 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.482 87.6 87.2 -83.7 -3.7 16.1 27.9 20.6 28 28 A A < - 0 0 20 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.884 59.3-162.7-103.5 120.0 17.6 28.9 17.3 29 29 A D S S+ 0 0 56 -2,-0.6 59,-1.4 57,-0.2 2,-0.2 0.873 79.6 24.0 -61.9 -39.4 20.4 31.6 17.3 30 30 A D S S- 0 0 44 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.742 87.1 -99.4-127.6 172.1 19.9 32.1 13.6 31 31 A T E -g 75 0B 0 43,-0.6 45,-3.0 -2,-0.2 2,-0.4 -0.788 35.6-170.9 -95.9 127.8 17.3 31.7 10.8 32 32 A V E -gH 76 84B 5 52,-2.0 52,-2.9 -2,-0.4 2,-0.4 -0.992 2.6-174.7-127.4 129.5 17.6 28.5 8.6 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 3,-0.2 -0.916 30.2-103.8-122.5 140.2 15.6 27.9 5.5 34 34 A E S S- 0 0 81 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.085 71.2 -49.9 -49.2 162.5 15.4 24.9 3.2 35 35 A E S S+ 0 0 117 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.082 81.6 134.3 -48.2 127.3 17.2 25.1 -0.2 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 54.0 -94.2-163.7 164.4 16.4 28.2 -2.1 37 37 A S + 0 0 102 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.738 37.3 178.2 -91.9 138.7 18.2 30.9 -4.1 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.984 27.8-111.9-135.1 147.3 19.2 34.2 -2.4 39 39 A P + 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.412 69.9 19.3 -76.9 152.7 21.1 37.2 -3.9 40 40 A G S S- 0 0 67 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.376 95.6 -23.0 98.4-166.0 24.6 38.3 -3.0 41 41 A R - 0 0 182 -2,-0.1 19,-0.7 19,-0.1 2,-0.3 -0.573 54.0-172.8 -89.5 150.1 27.6 36.8 -1.4 42 42 A W E -I 59 0B 81 -2,-0.2 17,-0.2 17,-0.2 -2,-0.0 -0.955 11.9-153.3-140.2 157.4 27.6 33.8 1.0 43 43 A K E -I 58 0B 148 15,-1.3 15,-3.2 -2,-0.3 2,-0.1 -0.959 29.6-107.2-130.2 141.8 30.0 31.9 3.3 44 44 A P E +I 57 0B 73 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.434 42.2 177.4 -70.2 151.5 29.9 28.2 4.4 45 45 A K E -I 56 0B 64 11,-2.1 11,-3.3 -2,-0.1 2,-0.5 -0.988 25.6-137.4-152.3 147.8 28.9 27.6 8.0 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.954 21.4-171.4-109.7 129.5 28.3 24.6 10.3 47 47 A I E -I 54 0B 30 7,-2.4 7,-2.4 -2,-0.5 2,-0.4 -0.971 11.9-141.7-122.8 139.7 25.3 24.7 12.7 48 48 A G E +I 53 0B 50 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.841 25.6 161.6-106.4 134.1 24.5 22.3 15.4 49 49 A G E > -I 52 0B 18 3,-3.2 3,-1.2 -2,-0.4 102,-0.1 -0.464 60.1 -62.3-126.5-162.0 21.1 21.0 16.5 50 50 A I T 3 S+ 0 0 29 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.825 134.8 41.8 -59.0 -31.7 19.6 18.1 18.4 51 51 A G T 3 S- 0 0 26 99,-2.2 2,-0.3 1,-0.3 -1,-0.2 0.387 121.5 -95.8 -98.8 3.7 21.0 15.6 15.9 52 52 A G E < -I 49 0B 26 -3,-1.2 -3,-3.2 98,-0.4 -1,-0.3 -0.861 67.0 -21.3 112.9-152.8 24.5 17.2 15.4 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.678 41.9-169.5-105.5 147.7 25.7 19.5 12.7 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.953 26.9-120.4-122.6 151.6 24.6 20.5 9.2 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.785 39.2 175.5 -90.9 130.9 26.5 22.6 6.6 56 56 A V E -I 45 0B 4 -11,-3.3 -11,-2.1 -2,-0.4 2,-0.5 -0.840 33.1-115.6-130.0 166.7 24.7 25.7 5.4 57 57 A R E -IJ 44 77B 50 20,-2.5 20,-2.6 -2,-0.3 2,-0.7 -0.927 29.9-142.2-103.4 125.7 25.2 28.8 3.2 58 58 A Q E -IJ 43 76B 42 -15,-3.2 -15,-1.3 -2,-0.5 2,-0.5 -0.822 18.1-174.6 -95.2 117.1 25.3 32.0 5.2 59 59 A Y E -IJ 42 75B 12 16,-2.7 16,-3.1 -2,-0.7 3,-0.3 -0.934 10.3-153.5-109.5 131.4 23.6 35.0 3.5 60 60 A D E + 0 0 85 -19,-0.7 14,-0.2 -2,-0.5 -19,-0.1 -0.651 66.3 20.0-102.7 158.3 23.8 38.5 5.1 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.905 76.6 163.2 55.3 50.6 21.5 41.5 4.9 62 62 A I E - J 0 73B 12 11,-3.0 11,-2.0 -3,-0.3 2,-0.4 -0.885 34.3-132.7-102.6 128.9 18.5 39.6 3.6 63 63 A I E + J 0 72B 116 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.660 28.4 178.6 -80.0 132.3 15.0 41.2 3.9 64 64 A I E -EJ 15 71B 1 7,-2.9 7,-3.2 -2,-0.4 2,-0.5 -0.987 19.1-149.9-132.7 142.8 12.2 39.1 5.3 65 65 A E E +EJ 14 70B 74 -51,-2.0 -51,-2.6 -2,-0.4 2,-0.4 -0.974 19.5 174.6-112.8 128.4 8.6 39.9 6.0 66 66 A I E > S-EJ 13 69B 3 3,-2.8 3,-1.8 -2,-0.5 -53,-0.2 -0.955 70.3 -20.3-140.2 113.8 6.9 38.1 8.9 67 67 A C T 3 S- 0 0 62 -55,-0.9 3,-0.1 -2,-0.4 -1,-0.1 0.901 127.7 -51.4 50.3 47.0 3.4 38.9 10.0 68 68 A G T 3 S+ 0 0 58 1,-0.2 2,-0.7 0, 0.0 -1,-0.3 0.250 115.4 118.5 80.0 -13.6 3.6 42.3 8.3 69 69 A H E < - J 0 66B 71 -3,-1.8 -3,-2.8 24,-0.0 2,-0.4 -0.780 53.9-152.3 -88.9 116.3 6.8 43.1 10.0 70 70 A K E + J 0 65B 163 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.746 23.3 171.1 -84.1 132.2 9.7 43.6 7.6 71 71 A A E - J 0 64B 12 -7,-3.2 -7,-2.9 -2,-0.4 2,-0.4 -0.931 23.6-141.7-137.0 160.3 13.1 42.8 9.1 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.986 39.9 112.5-125.9 138.7 16.7 42.4 7.8 73 73 A G E - 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