==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ASPARTYL PROTEASE 16-JAN-96 1BVG . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.YAMAZAKI,A.P.HINCK,Y.-X.WANG,L.K.NICHOLSON,D.A.TORCHIA, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9829.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 78.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 24.2 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 . 5 2.5 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 . 58 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 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 0 2 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 PARALLEL BRIDGES PER LADDER . 1 1 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 3 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 P 0 0 50 0, 0.0 198,-1.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 131.3 -7.0 14.4 4.6 2 2 A Q - 0 0 128 196,-0.2 2,-0.3 93,-0.1 196,-0.2 -0.651 360.0-176.7 -84.1 137.7 -3.3 14.2 5.3 3 3 A V + 0 0 21 194,-0.4 194,-1.4 -2,-0.3 4,-0.1 -0.766 30.8 122.7-140.3 96.7 -2.1 10.6 6.1 4 4 A T > + 0 0 34 -2,-0.3 3,-1.9 192,-0.2 -1,-0.1 0.696 6.9 150.7-114.7 -72.0 1.5 10.0 7.1 5 5 A L T 3 S- 0 0 141 1,-0.3 3,-0.1 4,-0.1 186,-0.1 0.835 79.0-100.1 38.6 37.4 1.8 8.3 10.5 6 6 A W T 3 S+ 0 0 166 189,-0.1 -1,-0.3 184,-0.1 2,-0.2 0.736 101.2 77.8 18.0 51.4 5.0 6.8 9.1 7 7 A Q S < S- 0 0 127 -3,-1.9 -1,-0.1 183,-0.1 -4,-0.0 -0.852 98.9 -40.6-157.8-167.3 3.0 3.7 8.4 8 8 A R - 0 0 133 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.598 51.3-139.4 -73.9 119.3 0.4 2.1 6.0 9 9 A P + 0 0 3 0, 0.0 15,-1.2 0, 0.0 2,-0.2 -0.518 33.1 176.8 -77.9 77.2 -2.1 4.8 5.2 10 10 A L E -A 23 0A 77 -2,-2.0 2,-0.4 13,-0.2 13,-0.2 -0.582 11.3-161.8 -84.1 146.8 -5.2 2.6 5.3 11 11 A V E -A 22 0A 7 11,-1.8 11,-1.1 -2,-0.2 2,-0.9 -0.988 26.6-115.4-131.2 133.2 -8.6 4.2 4.8 12 12 A T E -A 21 0A 93 -2,-0.4 55,-0.6 9,-0.2 56,-0.4 -0.479 42.1-162.3 -65.6 104.4 -12.1 2.8 5.8 13 13 A I E -A 20 0A 0 7,-2.2 7,-1.5 -2,-0.9 2,-0.5 -0.609 12.9-150.7 -90.8 152.7 -13.6 2.4 2.3 14 14 A K E +A 19 0A 89 -2,-0.2 51,-0.7 5,-0.2 2,-0.3 -0.823 29.9 156.9-124.1 93.7 -17.3 2.0 1.7 15 15 A I E > +A 18 0A 0 3,-0.7 3,-0.9 -2,-0.5 22,-0.2 -0.884 64.6 0.8-117.7 150.4 -18.0 -0.1 -1.5 16 16 A G T 3 S- 0 0 28 -2,-0.3 -1,-0.2 1,-0.3 21,-0.1 0.922 130.7 -57.1 41.9 54.6 -21.2 -2.1 -2.4 17 17 A G T 3 S+ 0 0 81 -3,-0.2 2,-0.3 46,-0.2 -1,-0.3 0.918 119.4 111.1 45.7 46.5 -22.8 -1.1 0.9 18 18 A Q E < -A 15 0A 61 -3,-0.9 -3,-0.7 2,-0.0 2,-0.4 -0.934 56.9-144.1-142.5 166.0 -19.8 -2.6 2.7 19 19 A L E +A 14 0A 95 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.984 28.0 148.3-138.8 129.5 -16.9 -1.3 4.8 20 20 A K E -A 13 0A 47 -7,-1.5 -7,-2.2 -2,-0.4 2,-0.3 -0.962 50.5 -86.8-150.5 166.6 -13.3 -2.7 4.9 21 21 A E E -A 12 0A 147 -2,-0.3 62,-0.7 -9,-0.2 2,-0.5 -0.611 40.3-156.1 -80.0 134.6 -9.7 -1.4 5.4 22 22 A A E -Ab 11 83A 0 -11,-1.1 -11,-1.8 -2,-0.3 2,-1.1 -0.935 12.8-136.5-115.0 127.7 -8.1 -0.2 2.2 23 23 A L E -Ab 10 84A 21 60,-1.6 62,-1.4 -2,-0.5 2,-0.4 -0.661 30.0-121.5 -81.3 102.4 -4.3 -0.1 1.8 24 24 A L E - b 0 85A 0 -15,-1.2 2,-1.1 -2,-1.1 3,-0.2 -0.156 36.5-172.9 -43.9 95.5 -3.7 3.3 0.1 25 25 A D > + 0 0 12 60,-0.9 3,-0.8 -2,-0.4 62,-0.2 -0.536 22.1 162.6 -98.3 72.1 -2.0 1.7 -2.9 26 26 A T T 3 S+ 0 0 0 -2,-1.1 -1,-0.2 1,-0.2 61,-0.2 0.740 75.6 66.7 -61.0 -15.0 -0.7 4.8 -4.8 27 27 A G T 3 S+ 0 0 0 -3,-0.2 -1,-0.2 58,-0.1 98,-0.1 0.920 89.8 71.1 -72.4 -42.2 1.5 2.2 -6.5 28 28 A A S < S- 0 0 26 -3,-0.8 59,-1.5 57,-0.2 60,-0.0 -0.294 76.9-140.3 -70.6 160.4 -1.4 0.5 -8.2 29 29 A D S S+ 0 0 64 57,-0.3 59,-1.5 58,-0.1 2,-0.2 0.572 83.8 29.0 -97.9 -10.4 -3.2 2.3 -11.1 30 30 A D S S- 0 0 36 57,-0.2 2,-0.9 58,-0.1 56,-0.2 -0.792 91.2 -95.6-136.9-179.7 -6.7 1.1 -10.0 31 31 A T E -c 75 0B 0 43,-1.4 45,-1.5 54,-0.3 54,-0.2 -0.715 41.5-173.1-104.8 88.7 -8.5 0.2 -6.8 32 32 A V E -c 76 0B 5 -2,-0.9 2,-0.3 43,-0.2 45,-0.2 -0.219 4.5-171.2 -69.8 169.2 -8.4 -3.6 -6.4 33 33 A L E -c 77 0B 0 43,-2.2 45,-1.7 50,-0.3 50,-0.2 -0.816 28.4-106.3-166.9 123.2 -10.4 -5.1 -3.6 34 34 A E E -c 78 0B 74 48,-0.6 22,-0.0 -2,-0.3 49,-0.0 -0.027 69.5 -64.5 -44.3 155.7 -10.6 -8.7 -2.1 35 35 A E S S+ 0 0 122 43,-1.4 2,-0.2 45,-0.2 -1,-0.1 -0.099 76.7 156.1 -44.3 141.2 -13.8 -10.4 -3.1 36 36 A M - 0 0 26 -3,-0.1 2,-1.0 2,-0.1 -20,-0.1 -0.718 51.3 -62.0-149.4-160.2 -16.8 -8.5 -1.6 37 37 A S + 0 0 69 -2,-0.2 -2,-0.0 -22,-0.2 -19,-0.0 -0.736 67.3 147.3-101.1 90.9 -20.5 -7.8 -2.0 38 38 A L - 0 0 27 -2,-1.0 -2,-0.1 -21,-0.0 2,-0.0 -0.966 43.8-121.2-126.2 142.7 -20.9 -6.1 -5.4 39 39 A P - 0 0 94 0, 0.0 -23,-0.0 0, 0.0 -2,-0.0 -0.303 37.7 -95.9 -75.1 160.3 -23.8 -6.4 -7.9 40 40 A G S S+ 0 0 46 1,-0.1 3,-0.1 -2,-0.0 0, 0.0 0.344 83.1 99.4 -58.0-158.0 -23.2 -7.7 -11.5 41 41 A R + 0 0 245 1,-0.2 2,-0.2 18,-0.0 19,-0.2 0.934 66.1 107.6 77.2 47.2 -22.7 -5.2 -14.3 42 42 A W - 0 0 89 17,-0.1 -1,-0.2 0, 0.0 17,-0.2 -0.722 65.4-109.8-138.3-170.4 -18.9 -5.5 -14.4 43 43 A K E -D 58 0B 139 15,-0.9 15,-2.2 -2,-0.2 2,-0.2 -0.994 24.7-122.7-133.4 138.6 -16.2 -7.0 -16.6 44 44 A P E +D 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.545 46.0 145.3 -77.8 138.5 -13.9 -9.9 -15.8 45 45 A K E -D 56 0B 72 11,-2.3 11,-1.9 -2,-0.2 2,-0.3 -0.893 36.9-128.6-156.5-174.1 -10.2 -9.2 -15.9 46 46 A M E -D 55 0B 94 9,-0.3 2,-0.3 -2,-0.3 9,-0.2 -0.966 11.8-146.8-150.6 131.6 -6.8 -10.2 -14.3 47 47 A I E -D 54 0B 29 7,-1.8 7,-1.8 -2,-0.3 2,-0.6 -0.763 7.3-152.6 -99.5 145.7 -4.1 -8.0 -12.8 48 48 A G E +D 53 0B 44 -2,-0.3 5,-0.2 5,-0.3 103,-0.1 -0.894 41.3 124.0-119.0 104.0 -0.4 -9.1 -13.0 49 49 A G - 0 0 31 3,-1.7 2,-0.6 -2,-0.6 102,-0.0 0.024 63.4 -7.4-126.6-126.2 1.7 -7.7 -10.2 50 50 A I S S+ 0 0 31 1,-0.2 102,-1.3 130,-0.1 2,-0.4 -0.684 128.2 2.8 -83.7 120.2 4.0 -9.2 -7.5 51 51 A G B S-F 151 0C 36 -2,-0.6 2,-0.3 100,-0.2 102,-0.3 -0.356 126.5 -43.4 105.2 -54.5 3.9 -13.0 -7.3 52 52 A G S S- 0 0 16 98,-1.5 -3,-1.7 -2,-0.4 2,-0.5 -0.946 75.9 -56.7-179.1-161.1 1.6 -13.7 -10.3 53 53 A F E -D 48 0B 149 -2,-0.3 -5,-0.3 98,-0.3 2,-0.2 -0.906 44.8-161.2-108.9 124.9 -1.7 -12.5 -11.9 54 54 A I E -D 47 0B 13 -7,-1.8 -7,-1.8 -2,-0.5 2,-0.5 -0.637 20.1-117.6 -99.4 161.1 -4.9 -12.5 -9.8 55 55 A K E +D 46 0B 132 -9,-0.2 2,-0.3 -2,-0.2 -9,-0.3 -0.828 41.1 163.6-100.1 132.3 -8.4 -12.5 -11.3 56 56 A V E -D 45 0B 4 -11,-1.9 -11,-2.3 -2,-0.5 2,-0.6 -0.870 37.4-116.5-138.7 173.7 -10.6 -9.5 -10.4 57 57 A R E -D 44 0B 77 20,-0.5 20,-1.6 -2,-0.3 2,-1.3 -0.920 24.3-134.9-117.4 109.6 -13.8 -7.8 -11.7 58 58 A Q E -DE 43 76B 53 -15,-2.2 2,-1.2 -2,-0.6 -15,-0.9 -0.419 24.9-170.7 -63.7 95.4 -13.4 -4.3 -13.1 59 59 A Y E - E 0 75B 14 16,-1.5 16,-2.1 -2,-1.3 2,-0.4 -0.711 5.4-163.3 -91.3 93.5 -16.4 -2.6 -11.3 60 60 A D E + 0 0 78 -2,-1.2 14,-0.2 14,-0.3 -2,-0.0 -0.621 69.0 25.0 -79.9 130.8 -16.5 0.8 -13.0 61 61 A Q E S+ 0 0 154 -2,-0.4 2,-0.6 1,-0.2 -1,-0.2 0.949 75.1 160.1 84.4 60.2 -18.6 3.4 -11.0 62 62 A I E - E 0 73B 15 11,-1.8 2,-2.0 -3,-0.3 11,-0.8 -0.936 41.4-132.9-116.7 114.8 -18.4 2.1 -7.4 63 63 A L E + E 0 72B 66 -2,-0.6 2,-0.6 9,-0.2 9,-0.3 -0.396 34.2 178.5 -66.2 86.1 -19.2 4.6 -4.7 64 64 A I - 0 0 0 -2,-2.0 2,-0.9 7,-2.0 7,-0.3 -0.790 19.0-148.5 -92.8 120.8 -16.3 3.8 -2.5 65 65 A E + 0 0 56 -51,-0.7 2,-0.5 -2,-0.6 3,-0.3 -0.768 20.0 179.4 -92.3 107.0 -16.2 6.1 0.6 66 66 A I - 0 0 0 3,-1.6 -53,-0.2 -2,-0.9 3,-0.2 -0.913 69.3 -2.7-110.2 124.6 -12.6 6.7 1.7 67 67 A C S S- 0 0 44 -55,-0.6 -1,-0.2 -2,-0.5 3,-0.1 0.965 129.2 -58.7 65.2 50.4 -12.0 9.0 4.7 68 68 A G S S+ 0 0 58 -56,-0.4 2,-0.4 -3,-0.3 -1,-0.2 0.856 115.4 121.3 48.7 32.5 -15.7 9.8 5.2 69 69 A H - 0 0 98 -3,-0.2 -3,-1.6 2,-0.0 -1,-0.2 -0.982 68.3-120.7-130.0 128.0 -15.6 11.2 1.6 70 70 A K + 0 0 168 -2,-0.4 2,-0.2 -5,-0.2 -5,-0.2 -0.373 39.7 166.5 -63.1 139.1 -17.7 9.9 -1.3 71 71 A A - 0 0 2 -7,-0.3 -7,-2.0 2,-0.0 2,-0.1 -0.668 19.3-161.5-159.0 100.0 -15.5 8.6 -4.1 72 72 A I E + E 0 63B 63 -9,-0.3 2,-0.3 -2,-0.2 -9,-0.2 -0.501 32.6 132.9 -79.8 152.7 -16.8 6.6 -7.1 73 73 A G E - E 0 62B 11 -11,-0.8 -11,-1.8 -2,-0.1 2,-0.9 -0.989 60.4 -63.2-177.6-177.5 -14.2 4.6 -9.1 74 74 A T E - 0 0 22 -2,-0.3 -43,-1.4 -14,-0.2 2,-0.7 -0.751 46.2-171.4 -91.0 106.4 -13.2 1.3 -10.7 75 75 A V E -cE 31 59B 0 -16,-2.1 -16,-1.5 -2,-0.9 2,-0.8 -0.848 13.3-148.0-100.7 115.5 -12.9 -1.4 -7.9 76 76 A L E -cE 32 58B 2 -45,-1.5 -43,-2.2 -2,-0.7 2,-0.7 -0.690 11.6-156.1 -82.9 110.6 -11.5 -4.7 -9.1 77 77 A V E +c 33 0B 3 -20,-1.6 -20,-0.5 -2,-0.8 -43,-0.2 -0.758 37.9 124.4 -90.3 115.1 -13.0 -7.4 -7.0 78 78 A G E S-c 34 0B 1 -45,-1.7 -43,-1.4 -2,-0.7 2,-1.1 -0.794 76.0 -64.3-149.5-168.4 -10.8 -10.5 -7.0 79 79 A P S S+ 0 0 90 0, 0.0 72,-0.2 0, 0.0 -45,-0.2 -0.167 77.1 144.1 -80.6 42.6 -9.0 -12.9 -4.6 80 80 A T - 0 0 4 -2,-1.1 -45,-0.2 -47,-0.2 -2,-0.1 -0.682 52.7-139.2 -86.8 138.3 -6.7 -10.2 -3.3 81 81 A P S S+ 0 0 87 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.188 84.4 38.5 -79.3 16.5 -5.8 -10.3 0.4 82 82 A V S S- 0 0 52 2,-0.0 2,-1.2 -59,-0.0 -48,-0.6 -0.994 85.2-109.1-160.8 156.9 -6.2 -6.5 0.7 83 83 A N E -b 22 0A 3 -62,-0.7 -60,-1.6 -2,-0.3 2,-0.4 -0.729 43.4-159.8 -91.3 92.9 -8.5 -3.7 -0.5 84 84 A I E -b 23 0A 10 -2,-1.2 2,-0.7 -62,-0.2 -8,-0.2 -0.616 9.6-162.3 -80.0 129.2 -6.0 -1.9 -2.8 85 85 A I E +b 24 0A 0 -62,-1.4 -60,-0.9 -2,-0.4 -54,-0.3 -0.899 18.2 178.2-110.0 106.9 -6.7 1.8 -3.7 86 86 A G >> - 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