==== 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 15-SEP-06 2IDW . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.TIE,P.I.BOROSS,Y.F.WANG,L.GADDIS,D.MANNA,A.K.HUSSAIN,S.LES . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10136.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 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 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 2 2 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 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 93 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.1 13.4 13.8 29.8 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.980 360.0-163.2-116.7 129.8 17.0 13.9 28.6 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.5 -2,-0.5 2,-0.1 -0.954 6.7-154.5-114.7 112.6 17.7 14.9 25.0 4 4 A T - 0 0 65 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.395 18.5-127.7 -77.9 169.2 21.2 14.0 23.6 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.101 77.0 107.4-116.7 22.6 22.4 16.1 20.7 6 6 A W S S+ 0 0 198 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.840 93.1 26.3 -59.4 -34.4 23.4 13.6 18.1 7 7 A K S S- 0 0 157 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.784 112.0 -70.2-121.1 168.0 20.3 14.6 16.2 8 8 A R - 0 0 137 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.351 50.6-117.8 -58.1 135.9 18.3 17.8 16.1 9 9 A P + 0 0 2 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.439 51.5 168.0 -81.1 69.8 16.4 18.3 19.4 10 10 A L E +D 23 0B 63 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.710 8.7 172.7 -89.8 135.4 13.0 18.2 17.9 11 11 A V E -D 22 0B 14 11,-2.3 11,-2.5 -2,-0.4 2,-0.4 -0.907 36.8 -99.6-131.5 161.8 9.9 17.8 20.0 12 12 A T E -D 21 0B 66 -2,-0.3 55,-2.7 9,-0.2 56,-0.3 -0.704 41.5-174.2 -83.1 134.4 6.1 18.0 19.3 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.2 -2,-0.4 2,-0.4 -0.857 18.0-144.8-122.5 159.7 4.5 21.3 20.2 14 14 A K E +DE 19 65B 72 51,-2.2 51,-2.0 -2,-0.3 2,-0.3 -0.993 29.8 156.4-125.3 123.5 0.9 22.5 20.2 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.0 -2,-0.4 49,-0.1 -0.991 67.0 -0.6-149.4 134.8 0.1 26.1 19.2 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.767 129.8 -58.0 57.5 27.2 -3.0 27.6 17.8 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.546 116.3 109.6 80.0 8.4 -4.7 24.2 17.9 18 18 A Q E < -D 15 0B 111 -3,-2.0 -3,-2.4 2,-0.0 2,-0.4 -0.931 63.1-133.1-119.6 143.6 -2.1 22.6 15.6 19 19 A L E +D 14 0B 122 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.768 34.3 164.8 -93.6 137.1 0.6 20.1 16.3 20 20 A K E -D 13 0B 46 -7,-2.2 -7,-2.9 -2,-0.4 2,-0.4 -0.928 37.1-113.9-140.3 163.6 4.1 20.9 14.9 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.896 40.3 177.1 -99.9 138.7 7.7 19.8 15.4 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.3 -2,-0.4 2,-0.4 -0.985 28.9-112.9-144.8 152.3 10.1 22.3 16.8 23 23 A L E -Df 10 84B 15 60,-2.9 62,-3.2 -2,-0.3 2,-0.9 -0.642 20.0-133.6 -83.2 132.0 13.7 22.7 17.9 24 24 A L E - f 0 85B 1 -15,-2.4 2,-0.6 -2,-0.4 62,-0.2 -0.801 38.9-171.9 -79.0 106.8 14.6 23.2 21.6 25 25 A D > + 0 0 14 60,-2.8 3,-1.6 -2,-0.9 62,-0.3 -0.850 30.7 179.5-121.7 99.3 17.1 26.0 20.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.676 85.4 63.4 -65.4 -18.3 19.3 27.4 23.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.414 88.5 82.7 -84.9 -2.7 20.8 29.8 21.0 28 28 A A < - 0 0 15 -3,-1.6 59,-2.9 57,-0.2 60,-0.2 -0.908 58.0-163.6-108.5 125.8 17.5 31.6 20.4 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.878 79.8 30.7 -66.2 -38.4 16.3 34.4 22.8 30 30 A D S S- 0 0 56 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.786 86.9-104.9-123.8 160.3 12.7 34.2 21.5 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.761 32.9-168.5 -91.1 132.0 10.4 31.5 20.0 32 32 A V E -gH 76 84B 7 52,-2.1 52,-3.1 -2,-0.4 2,-0.4 -0.993 1.3-168.1-128.8 124.6 9.9 31.6 16.3 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.1 -2,-0.4 47,-0.3 -0.899 29.3-101.7-119.7 140.6 7.2 29.6 14.5 34 34 A E E -g 78 0B 81 -2,-0.4 -1,-0.0 43,-0.2 49,-0.0 -0.233 64.7 -65.3 -55.7 148.2 6.7 29.0 10.8 35 35 A E S S+ 0 0 106 43,-1.0 2,-0.3 45,-0.2 -1,-0.2 0.022 71.5 152.1 -44.1 126.5 4.0 31.1 9.1 36 36 A M - 0 0 21 -3,-0.2 2,-1.7 2,-0.1 -3,-0.1 -0.979 52.6-104.8-156.0 152.5 0.5 30.2 10.4 37 37 A S + 0 0 118 -2,-0.3 -2,-0.1 -21,-0.1 40,-0.0 -0.435 45.7 176.5 -87.5 73.7 -2.7 32.2 10.7 38 38 A L - 0 0 16 -2,-1.7 2,-0.1 1,-0.1 -2,-0.1 -0.560 26.2-121.6 -72.8 136.8 -2.9 33.0 14.5 39 39 A P + 0 0 107 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.379 63.1 33.3 -74.7 158.8 -5.7 35.1 15.7 40 40 A G S S- 0 0 58 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.270 90.7 -29.3 98.0-177.2 -5.5 38.4 17.5 41 41 A R + 0 0 232 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.380 54.0 172.2 -80.5 154.8 -3.3 41.4 17.6 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.929 23.6-132.9-151.3 166.3 0.4 41.5 16.9 43 43 A K E -I 58 0B 145 15,-1.8 15,-2.8 -2,-0.3 13,-0.1 -0.990 31.0-107.2-130.7 139.3 3.3 43.9 16.5 44 44 A P E +I 57 0B 98 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.355 42.6 171.0 -65.4 145.7 5.9 43.9 13.7 45 45 A K E -I 56 0B 76 11,-2.1 11,-2.8 -2,-0.0 2,-0.4 -0.980 24.9-145.1-147.4 155.2 9.4 42.8 14.5 46 46 A M E -I 55 0B 100 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.993 17.3-170.4-120.9 134.6 12.6 42.0 12.7 47 47 A I E -I 54 0B 22 7,-2.2 7,-2.5 -2,-0.4 2,-0.4 -0.964 7.5-149.9-127.5 143.7 15.0 39.3 13.9 48 48 A G E +I 53 0B 38 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.891 27.5 135.0-120.2 143.5 18.4 38.5 12.7 49 49 A G E > -I 52 0B 19 3,-2.4 3,-2.4 -2,-0.4 2,-0.1 -0.733 64.8 -18.8-152.2-155.5 20.6 35.5 12.4 50 50 A I T 3 S+ 0 0 18 1,-0.3 101,-2.3 -2,-0.2 102,-0.7 -0.429 133.0 20.8 -60.6 128.8 23.0 33.8 9.9 51 51 A G T 3 S- 0 0 32 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.228 122.8 -84.8 94.7 -11.9 22.1 35.2 6.5 52 52 A G E < -I 49 0B 28 -3,-2.4 -3,-2.4 100,-0.2 2,-0.3 -0.832 66.8 -24.6 115.1-154.8 20.4 38.4 7.8 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.693 37.3-162.1-105.0 153.1 17.0 39.4 9.1 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.4 -0.947 24.6-120.0-125.7 152.0 13.4 38.2 8.6 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.791 39.1 174.7 -87.7 131.2 10.2 40.1 9.3 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.876 32.7-117.8-134.5 163.9 7.9 38.4 11.9 57 57 A R E -IJ 44 77B 45 20,-2.7 20,-2.3 -2,-0.3 2,-0.6 -0.918 27.2-143.1-101.3 123.3 4.7 39.1 13.7 58 58 A Q E -IJ 43 76B 43 -15,-2.8 -15,-1.8 -2,-0.5 2,-0.4 -0.822 18.5-174.7 -93.4 118.0 5.1 39.3 17.5 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.7 -2,-0.6 3,-0.3 -0.946 11.2-149.0-110.1 131.8 2.1 37.8 19.4 60 60 A D E S+ 0 0 91 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.664 70.0 15.4-101.9 152.6 2.0 38.0 23.2 61 61 A Q E S+ 0 0 124 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.869 77.9 167.4 58.2 44.0 0.6 35.6 25.7 62 62 A I E - J 0 73B 28 11,-2.6 11,-2.2 -3,-0.3 2,-0.4 -0.755 33.9-129.4 -90.9 131.3 0.3 32.7 23.3 63 63 A I E + J 0 72B 116 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.627 34.8 170.8 -79.4 124.3 -0.5 29.3 24.8 64 64 A I E -EJ 15 71B 1 7,-2.4 7,-2.8 -2,-0.4 2,-0.4 -0.981 24.9-149.3-128.5 150.8 2.0 26.6 23.6 65 65 A E E -EJ 14 70B 49 -51,-2.0 -51,-2.2 -2,-0.4 2,-0.5 -0.994 14.3-164.2-115.8 130.9 2.4 23.1 24.9 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.3 -2,-0.4 -53,-0.2 -0.965 71.6 -29.3-123.3 107.7 6.0 21.8 24.5 67 67 A A T 3 S- 0 0 39 -55,-2.7 -1,-0.1 -2,-0.5 -54,-0.1 0.873 128.8 -46.2 50.7 40.3 6.6 18.0 24.7 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.404 116.2 116.7 87.0 -0.7 3.5 17.9 27.1 69 69 A H E < - J 0 66B 71 -3,-2.3 -3,-2.9 1,-0.0 -1,-0.2 -0.866 62.4-130.1-102.7 124.9 4.6 20.9 29.2 70 70 A K E + J 0 65B 157 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.466 32.6 167.1 -76.1 145.3 2.4 24.0 29.2 71 71 A A E - 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