==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEINASE) 31-MAR-95 1HSG . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.CHEN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9923.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 66 33.3 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 1 0 0 3 1 2 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 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 1 A P 0 0 81 0, 0.0 198,-1.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 168.0 30.3 38.7 5.3 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.949 360.0-161.8-109.4 106.5 30.2 36.5 2.2 3 3 A I E -A 197 0A 29 194,-3.0 194,-2.6 -2,-0.6 2,-0.2 -0.771 1.9-152.6 -92.7 124.2 29.1 33.1 3.4 4 4 A T - 0 0 63 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.493 14.2-130.9 -88.0 170.9 29.8 30.1 1.1 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 -2,-0.2 185,-0.1 0.081 75.4 106.0-120.9 20.8 27.6 27.0 1.1 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.843 94.3 30.0 -65.4 -34.1 30.2 24.1 1.3 7 7 A Q S S- 0 0 142 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.758 113.0 -76.5-111.6 166.2 29.1 23.8 5.0 8 8 A R - 0 0 127 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.423 52.4-112.2 -54.5 141.0 25.8 24.6 6.6 9 9 A P + 0 0 3 0, 0.0 15,-2.2 0, 0.0 2,-0.4 -0.363 53.7 166.4 -85.7 74.7 25.5 28.4 6.9 10 10 A L E +D 23 0B 70 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.739 4.7 167.2 -91.2 129.2 25.7 28.5 10.8 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.5 -2,-0.4 2,-0.5 -0.839 38.2 -95.1-128.8 173.2 26.3 31.9 12.5 12 12 A T E -D 21 0B 81 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.761 39.4-176.7 -92.5 128.9 26.0 33.1 16.1 13 13 A I E -D 20 0B 2 7,-3.1 7,-2.7 -2,-0.5 2,-0.4 -0.811 14.9-147.8-115.8 166.2 22.8 34.9 17.2 14 14 A K E +D 19 0B 86 51,-0.5 51,-2.6 -2,-0.3 2,-0.3 -0.993 25.9 156.2-134.7 124.1 21.9 36.5 20.5 15 15 A I E > S+D 18 0B 3 3,-1.8 3,-2.7 -2,-0.4 49,-0.1 -0.977 72.2 6.6-143.4 142.7 18.3 36.6 21.8 16 16 A G T 3 S- 0 0 61 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.840 128.8 -64.7 49.6 38.4 17.4 37.0 25.5 17 17 A G T 3 S+ 0 0 73 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.524 111.5 122.7 62.3 5.1 21.0 37.7 26.3 18 18 A Q E < -D 15 0B 102 -3,-2.7 -3,-1.8 2,-0.0 2,-0.5 -0.796 59.9-138.2 -93.0 135.5 21.8 34.1 25.3 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.827 34.5 169.0 -84.2 130.1 24.3 33.4 22.6 20 20 A K E -D 13 0B 42 -7,-2.7 -7,-3.1 -2,-0.5 2,-0.4 -0.913 32.9-122.2-131.5 159.4 23.0 30.6 20.3 21 21 A E E +D 12 0B 129 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.856 37.7 173.8-103.9 146.3 24.1 29.1 16.9 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.4 -0.972 29.8-108.3-152.7 161.1 21.6 29.2 14.2 23 23 A L E -De 10 84B 8 60,-3.0 62,-3.7 -2,-0.3 2,-0.9 -0.809 18.3-137.7-103.7 129.1 21.0 28.5 10.5 24 24 A L E - e 0 85B 0 -15,-2.2 2,-0.7 -2,-0.4 62,-0.2 -0.759 34.3-177.3 -83.5 105.1 20.6 31.1 7.8 25 25 A D > - 0 0 17 60,-2.6 3,-1.5 -2,-0.9 62,-0.3 -0.819 26.7-178.6-122.2 98.4 17.9 29.5 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.631 86.6 62.2 -70.4 -9.5 16.5 31.1 2.7 27 27 A G T 3 S+ 0 0 16 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.591 87.3 86.9 -90.2 -14.7 14.0 28.3 2.3 28 28 A A < - 0 0 18 -3,-1.5 59,-2.9 57,-0.2 60,-0.2 -0.788 57.1-164.5 -87.5 128.0 12.3 29.2 5.6 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.855 77.5 33.4 -70.6 -36.8 9.5 31.8 5.7 30 30 A D S S- 0 0 49 57,-0.1 2,-0.5 58,-0.1 57,-0.2 -0.611 83.7-109.2-117.1 169.3 9.7 32.2 9.4 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.2 2,-0.5 -0.908 34.2-174.4-100.5 130.3 12.2 32.1 12.2 32 32 A V E -fG 76 84B 9 52,-1.6 52,-2.3 -2,-0.5 2,-0.3 -0.987 1.6-172.5-131.8 116.5 11.9 29.0 14.4 33 33 A L E -f 77 0B 0 43,-3.2 45,-2.2 -2,-0.5 3,-0.2 -0.827 31.7 -93.0-111.8 154.3 14.0 28.6 17.5 34 34 A E E -f 78 0B 73 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.288 66.9 -64.7 -58.4 141.2 14.4 25.6 19.9 35 35 A E S S+ 0 0 120 43,-0.8 2,-0.3 45,-0.2 -1,-0.2 -0.023 78.9 139.1 -28.0 110.4 12.2 25.5 23.0 36 36 A M - 0 0 23 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.950 53.3-100.3-155.2 166.4 13.1 28.5 25.3 37 37 A S - 0 0 114 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.773 40.4-176.9 -97.6 130.6 11.2 31.0 27.5 38 38 A L - 0 0 16 -2,-0.4 2,-0.3 2,-0.1 24,-0.0 -0.860 31.3 -96.9-124.2 157.0 10.6 34.5 26.0 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.572 84.1 29.9 -57.4 131.6 9.0 37.7 27.3 40 40 A G S S- 0 0 43 -2,-0.3 2,-0.3 19,-0.1 -2,-0.1 -0.635 91.7 -62.6 120.6 178.5 5.4 38.2 26.3 41 41 A R - 0 0 220 -2,-0.2 19,-0.4 19,-0.0 2,-0.3 -0.763 48.7-143.7 -95.4 161.6 2.4 36.3 25.5 42 42 A W - 0 0 114 -2,-0.3 17,-0.2 17,-0.1 -2,-0.0 -0.941 7.5-143.4-124.6 147.0 2.3 33.9 22.5 43 43 A K E -H 58 0B 125 15,-1.7 15,-3.2 -2,-0.3 2,-0.2 -0.834 32.7-119.3 -93.9 141.4 -0.3 32.8 19.9 44 44 A P E +H 57 0B 78 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.653 36.8 180.0 -82.1 153.2 -0.1 29.1 19.0 45 45 A K E -H 56 0B 80 11,-2.1 11,-2.9 -2,-0.2 2,-0.5 -0.967 26.1-136.4-146.0 150.6 0.6 28.3 15.3 46 46 A M E -H 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.979 25.8-178.4-109.4 121.9 1.1 25.2 13.1 47 47 A I E -H 54 0B 19 7,-1.9 7,-2.5 -2,-0.5 2,-0.4 -0.951 16.9-136.8-117.4 147.8 4.0 25.5 10.7 48 48 A G E +H 53 0B 43 -2,-0.4 5,-0.2 5,-0.2 2,-0.1 -0.824 23.6 170.7-112.2 127.3 4.9 22.8 8.1 49 49 A G E > -H 52 0B 22 3,-2.5 3,-0.6 -2,-0.4 102,-0.1 -0.163 55.9 -65.8-101.7-145.0 8.3 21.5 7.3 50 50 A I T 3 S+ 0 0 34 1,-0.2 101,-0.2 100,-0.1 3,-0.1 0.866 131.6 40.7 -80.1 -42.4 9.5 18.5 5.2 51 51 A G T 3 S- 0 0 23 99,-2.2 -1,-0.2 101,-0.3 102,-0.2 0.030 124.8 -86.5 -96.8 27.3 8.2 15.8 7.4 52 52 A G E < -H 49 0B 30 -3,-0.6 -3,-2.5 98,-0.2 -1,-0.3 -0.551 67.7 -24.4 102.2-166.6 4.9 17.5 8.2 53 53 A F E -H 48 0B 135 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.525 41.3-170.0 -96.4 147.2 3.6 20.0 10.7 54 54 A I E -H 47 0B 19 -7,-2.5 -7,-1.9 -2,-0.2 2,-0.5 -0.931 26.7-118.0-124.4 157.9 4.7 21.0 14.2 55 55 A K E +H 46 0B 120 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.821 38.5 179.2 -93.4 129.2 3.0 23.2 16.8 56 56 A V E -H 45 0B 2 -11,-2.9 -11,-2.1 -2,-0.5 2,-0.5 -0.821 30.1-121.5-122.8 164.2 4.9 26.3 17.8 57 57 A R E -HI 44 77B 44 20,-3.1 20,-2.8 -2,-0.3 2,-0.6 -0.945 28.2-145.3-104.1 129.4 4.5 29.3 20.0 58 58 A Q E -HI 43 76B 33 -15,-3.2 -15,-1.7 -2,-0.5 2,-0.4 -0.842 16.5-176.3-101.9 117.3 4.6 32.6 18.2 59 59 A Y E - I 0 75B 8 16,-3.0 16,-2.5 -2,-0.6 3,-0.2 -0.881 12.8-151.7-104.2 141.1 6.1 35.7 19.9 60 60 A D E + 0 0 68 -19,-0.4 14,-0.2 -2,-0.4 -19,-0.0 -0.672 66.9 27.2-103.9 167.6 6.0 39.0 18.1 61 61 A Q E S+ 0 0 179 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.867 77.1 158.7 54.5 49.3 8.3 42.1 18.3 62 62 A I E - I 0 73B 17 11,-1.9 11,-1.9 -3,-0.2 2,-0.4 -0.889 33.9-140.3-106.0 131.7 11.5 40.1 19.3 63 63 A L E - I 0 72B 74 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.786 21.1-179.9 -90.3 130.0 15.0 41.5 18.8 64 64 A I E - I 0 71B 0 7,-2.0 7,-1.3 -2,-0.4 2,-0.7 -0.967 21.9-138.5-123.5 144.5 17.8 39.0 17.7 65 65 A E E - I 0 70B 55 -51,-2.6 2,-0.7 -2,-0.4 -51,-0.5 -0.863 19.6-173.3-107.0 105.1 21.4 40.0 17.0 66 66 A I E > S- I 0 69B 0 3,-2.5 3,-1.1 -2,-0.7 -53,-0.2 -0.825 71.7 -33.4-103.6 108.4 22.8 38.3 13.9 67 67 A C T 3 S- 0 0 62 -55,-1.4 2,-0.4 -2,-0.7 -1,-0.2 0.826 125.5 -46.1 51.5 38.2 26.6 38.9 13.4 68 68 A G T 3 S+ 0 0 51 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 -0.483 116.7 113.5 105.7 -51.1 26.3 42.3 14.9 69 69 A H E < - I 0 66B 79 -3,-1.1 -3,-2.5 -2,-0.4 -1,-0.3 -0.213 59.4-139.9 -65.9 123.7 23.3 43.4 13.0 70 70 A K E + I 0 65B 140 -5,-0.2 2,-0.3 -3,-0.1 -5,-0.2 -0.492 24.3 173.0 -72.9 152.9 20.0 43.9 14.9 71 71 A A E - 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