==== 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 20-MAY-10 3N3I . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR V.PRASHAR,S.C.BIHANI,A.DAS,D.R.RAO,M.V.HOSUR . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10204.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 34.2 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 . 6 3.0 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 . 33 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.0 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 1 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 5 3 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 0 111 0, 0.0 2,-0.3 0, 0.0 198,-0.0 0.000 360.0 360.0 360.0 34.8 -27.4 31.4 25.7 2 2 A Q - 0 0 124 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.619 360.0-165.7 -88.5 145.2 -25.1 31.3 28.8 3 3 A V B -A 197 0A 47 194,-1.8 194,-2.2 -2,-0.3 2,-0.2 -0.994 6.9-148.1-134.7 128.3 -23.9 28.0 30.3 4 4 A T - 0 0 72 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.550 14.1-135.3 -93.7 164.4 -22.3 27.5 33.7 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.267 77.7 103.3-103.3 7.6 -19.7 24.9 34.6 6 6 A W S S+ 0 0 172 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.885 95.3 28.6 -61.3 -37.1 -21.2 23.8 37.9 7 7 A Q S S- 0 0 161 -3,-0.4 0, 0.0 1,-0.0 0, 0.0 -0.827 113.3 -78.1-112.7 159.6 -22.4 20.8 35.9 8 8 A R - 0 0 143 -2,-0.3 2,-1.5 1,-0.1 119,-0.1 -0.352 47.4-118.1 -52.9 129.4 -20.7 19.2 32.8 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.591 49.4 167.5 -77.2 84.9 -21.6 21.3 29.7 10 10 A L E -D 23 0B 76 -2,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.773 10.7-177.9-102.8 145.9 -23.5 18.8 27.7 11 11 A V E -D 22 0B 19 11,-2.2 11,-2.3 -2,-0.3 2,-0.5 -0.906 29.9-107.1-137.8 163.7 -25.5 19.5 24.6 12 12 A T E -D 21 0B 77 -2,-0.3 55,-2.6 9,-0.2 2,-0.4 -0.826 36.4-170.6 -97.1 128.3 -27.7 17.6 22.2 13 13 A I E -DE 20 66B 0 7,-3.3 7,-2.7 -2,-0.5 2,-0.7 -0.951 17.9-151.1-120.8 137.1 -26.2 17.0 18.7 14 14 A K E +DE 19 65B 110 51,-2.6 51,-2.0 -2,-0.4 2,-0.4 -0.918 33.3 155.2-102.2 110.5 -27.8 15.7 15.6 15 15 A I E > +DE 18 64B 2 3,-1.7 3,-2.2 -2,-0.7 49,-0.1 -0.994 61.8 3.5-134.4 142.2 -25.1 13.9 13.5 16 16 A G T 3 S- 0 0 38 47,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.780 126.9 -61.8 58.2 31.2 -25.5 11.2 10.8 17 17 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.0 2,-0.2 0.399 120.5 97.1 77.5 -3.6 -29.3 11.2 11.1 18 18 A Q E < S-D 15 0B 71 -3,-2.2 -3,-1.7 19,-0.1 2,-0.4 -0.627 70.6-119.4-114.5 172.2 -29.0 10.2 14.8 19 19 A L E +D 14 0B 129 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.938 31.6 167.5-117.5 133.5 -29.0 12.0 18.2 20 20 A K E -D 13 0B 23 -7,-2.7 -7,-3.3 -2,-0.4 2,-0.4 -0.970 32.0-125.2-135.7 154.8 -26.2 12.1 20.8 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.855 36.2-179.2 -91.1 138.7 -25.2 14.0 23.9 22 22 A A E -D 11 0B 1 -11,-2.3 -11,-2.2 -2,-0.4 2,-0.4 -0.910 26.6-117.6-133.7 161.7 -21.8 15.6 23.8 23 23 A L E -Df 10 84B 10 60,-2.3 62,-3.7 -2,-0.3 2,-0.8 -0.836 23.1-130.4 -97.5 135.3 -19.5 17.6 26.0 24 24 A L E - f 0 85B 1 -15,-2.8 2,-0.7 -2,-0.4 62,-0.2 -0.790 31.5-171.2 -84.3 110.5 -18.4 21.1 25.0 25 25 A D > + 0 0 3 60,-2.8 3,-2.0 -2,-0.8 62,-0.2 -0.818 25.5 177.1-117.4 91.8 -14.7 20.9 25.5 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.597 88.0 63.6 -64.6 -8.4 -12.7 24.2 25.2 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.435 91.4 74.9 -96.9 -3.2 -9.8 22.0 26.1 28 28 A A < - 0 0 0 -3,-2.0 59,-2.5 57,-0.2 60,-0.1 -0.931 57.7-163.7-110.8 134.3 -10.1 19.8 22.9 29 29 A D S S+ 0 0 31 172,-2.2 59,-1.6 -2,-0.4 2,-0.3 0.805 78.8 50.4 -75.1 -34.3 -8.9 21.0 19.5 30 30 A D S S- 0 0 46 171,-0.3 2,-0.6 57,-0.2 57,-0.1 -0.759 79.5-125.5-113.1 152.7 -10.9 18.3 17.8 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.0 -2,-0.3 2,-0.4 -0.870 33.6-178.5 -92.6 118.2 -14.4 16.9 18.0 32 32 A V E -gH 76 84B 10 52,-1.1 52,-3.0 -2,-0.6 2,-0.3 -0.975 5.1-167.4-126.4 137.4 -14.5 13.2 18.7 33 33 A L E -g 77 0B 0 43,-2.8 45,-1.8 -2,-0.4 3,-0.2 -0.831 28.8 -95.6-121.8 154.2 -17.5 10.9 19.0 34 34 A E - 0 0 83 -2,-0.3 2,-0.9 1,-0.2 -1,-0.1 -0.008 69.6 -64.6 -51.5 169.4 -18.2 7.4 20.2 35 35 A E S S+ 0 0 103 42,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.482 79.0 156.3 -66.3 102.9 -18.3 4.6 17.7 36 36 A M - 0 0 21 -2,-0.9 2,-1.1 -3,-0.2 -20,-0.1 -0.829 50.0 -90.0-130.0 167.4 -21.2 5.5 15.5 37 37 A S + 0 0 89 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.648 51.8 161.5 -83.1 98.2 -22.5 4.9 11.9 38 38 A L - 0 0 15 -2,-1.1 2,-0.1 2,-0.1 39,-0.0 -0.968 26.2-142.3-119.2 131.4 -21.2 7.6 9.6 39 39 A P + 0 0 97 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.428 56.2 56.8 -89.4 165.1 -21.1 7.4 5.8 40 40 A G S S- 0 0 65 -2,-0.1 2,-0.3 19,-0.1 -2,-0.1 -0.502 88.3 -61.5 106.3 178.1 -18.4 8.6 3.5 41 41 A R - 0 0 235 -2,-0.2 19,-0.4 19,-0.1 2,-0.2 -0.782 53.4-167.6-103.9 151.8 -14.7 7.9 3.3 42 42 A W - 0 0 100 -2,-0.3 17,-0.2 17,-0.1 15,-0.1 -0.534 20.3-113.8-128.3-172.6 -12.3 8.8 6.1 43 43 A K B -I 58 0B 118 15,-1.2 15,-3.4 -2,-0.2 2,-2.4 -0.996 26.4-124.9-130.9 133.9 -8.7 9.1 7.1 44 44 A P + 0 0 89 0, 0.0 13,-0.2 0, 0.0 -2,-0.0 -0.225 49.7 164.4 -75.0 52.7 -6.9 6.9 9.7 45 45 A K - 0 0 91 -2,-2.4 11,-2.2 10,-0.1 2,-0.4 -0.227 29.7-137.6 -69.3 156.9 -5.8 9.9 11.9 46 46 A M E -K 55 0C 127 9,-0.2 2,-0.3 11,-0.0 9,-0.2 -0.978 13.2-154.8-119.6 130.9 -4.6 9.3 15.5 47 47 A I E -K 54 0C 4 7,-2.3 7,-2.3 -2,-0.4 2,-0.3 -0.726 7.3-157.9-104.3 153.6 -5.6 11.6 18.4 48 48 A V E +K 53 0C 67 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.950 24.8 130.5-136.4 149.2 -3.7 12.2 21.7 49 49 A G E > -K 52 0C 9 3,-2.1 3,-1.7 -2,-0.3 100,-0.1 -0.934 59.7 -31.2-177.9-177.3 -4.5 13.4 25.2 50 50 A I T 3 S+ 0 0 37 -2,-0.3 101,-1.5 1,-0.2 100,-1.3 -0.136 120.5 31.3 -62.6 150.5 -3.9 12.4 28.8 51 51 A G T 3 S- 0 0 20 100,-0.2 102,-0.6 98,-0.2 2,-0.4 0.123 126.1 -74.5 88.6 -17.7 -3.6 8.8 29.7 52 52 A G E < -KL 49 152C 30 -3,-1.7 -3,-2.1 100,-0.3 99,-0.4 -0.995 69.9 -40.0 140.8-134.0 -2.1 8.1 26.3 53 53 A F E -K 48 0C 163 98,-0.8 2,-0.3 -2,-0.4 -5,-0.2 -0.818 33.5-165.3-131.6 167.8 -3.4 7.8 22.7 54 54 A I E -K 47 0C 20 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.3 -0.958 19.9-127.6-153.6 141.9 -6.3 6.5 20.7 55 55 A K E +K 46 0C 118 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.677 32.2 173.8 -88.8 144.7 -6.8 5.9 16.9 56 56 A V - 0 0 0 -11,-2.2 2,-0.5 -2,-0.3 22,-0.2 -0.938 33.3-111.5-145.0 163.9 -9.8 7.4 15.2 57 57 A R E - J 0 77B 81 20,-2.5 20,-1.9 -2,-0.3 2,-0.4 -0.894 33.1-139.6-104.9 125.4 -11.3 7.7 11.7 58 58 A Q E -IJ 43 76B 41 -15,-3.4 -15,-1.2 -2,-0.5 2,-0.3 -0.692 18.6-174.3 -93.5 127.8 -11.4 11.3 10.3 59 59 A Y E - J 0 75B 21 16,-2.7 16,-0.5 -2,-0.4 2,-0.3 -0.889 8.9-151.6-116.6 149.5 -14.3 12.6 8.4 60 60 A D E + 0 0 83 -19,-0.4 14,-0.2 -2,-0.3 3,-0.1 -0.900 69.8 10.3-120.9 150.2 -14.5 16.0 6.7 61 61 A Q E S+ 0 0 139 -2,-0.3 2,-0.3 1,-0.2 13,-0.2 0.757 78.9 161.2 58.1 25.4 -17.4 18.3 5.9 62 62 A I E - J 0 73B 25 11,-1.4 11,-1.6 -3,-0.1 2,-0.4 -0.591 38.9-125.3 -71.1 137.7 -19.8 16.3 8.1 63 63 A L E + J 0 72B 84 -2,-0.3 -47,-0.6 9,-0.2 2,-0.4 -0.725 31.8 179.8 -87.0 133.6 -22.9 18.2 9.0 64 64 A I E -EJ 15 71B 0 7,-3.1 7,-2.0 -2,-0.4 2,-0.7 -1.000 18.7-154.5-136.2 137.2 -23.6 18.5 12.7 65 65 A E E -EJ 14 70B 71 -51,-2.0 -51,-2.6 -2,-0.4 2,-0.5 -0.900 15.3-172.0-116.9 103.7 -26.4 20.3 14.4 66 66 A I E S-E 13 0B 0 3,-1.8 3,-0.4 -2,-0.7 -53,-0.2 -0.848 72.3 -23.0-100.1 121.8 -25.5 21.3 18.0 67 67 A C S S- 0 0 71 -55,-2.6 -1,-0.2 -2,-0.5 -54,-0.1 0.784 129.4 -51.2 47.6 32.4 -28.3 22.7 20.2 68 68 A G S S+ 0 0 52 -56,-0.3 2,-0.3 -3,-0.2 -1,-0.2 0.940 114.0 114.6 70.9 46.9 -30.1 23.6 17.0 69 69 A H - 0 0 88 -3,-0.4 -3,-1.8 2,-0.0 -1,-0.2 -0.927 61.1-130.9-142.1 122.0 -27.2 25.5 15.2 70 70 A K E + J 0 65B 151 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.444 30.9 166.6 -80.0 144.7 -25.8 24.0 12.1 71 71 A A E - J 0 64B 4 -7,-2.0 -7,-3.1 -2,-0.1 2,-0.4 -0.989 19.7-154.2-151.1 148.5 -22.1 23.5 11.5 72 72 A I E + J 0 63B 66 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.983 40.8 98.3-127.3 137.6 -19.9 21.6 9.0 73 73 A G E S- J 0 62B 11 -11,-1.6 -11,-1.4 -2,-0.4 2,-0.8 -0.978 70.6 -31.5 171.4-172.0 -16.3 20.4 9.7 74 74 A T E - 0 0 38 -2,-0.3 -43,-0.6 -14,-0.2 2,-0.3 -0.631 48.9-176.2 -82.6 109.2 -14.1 17.5 10.7 75 75 A V E -gJ 31 59B 0 -2,-0.8 -16,-2.7 -16,-0.5 2,-0.4 -0.792 11.5-151.4 -95.8 147.3 -15.7 15.0 13.0 76 76 A L E -gJ 32 58B 1 -45,-2.0 -43,-2.8 -2,-0.3 2,-0.5 -0.937 5.0-155.6-121.9 144.4 -13.6 12.2 14.3 77 77 A V E +gJ 33 57B 3 -20,-1.9 -20,-2.5 -2,-0.4 -43,-0.2 -0.952 35.9 99.5-132.3 120.5 -14.8 8.7 15.4 78 78 A G S S- 0 0 0 -45,-1.8 2,-1.0 -2,-0.5 -22,-0.2 -0.910 75.7 -34.5-169.9-166.6 -13.2 6.2 17.7 79 79 A P + 0 0 75 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.547 66.1 153.8 -77.0 102.8 -13.4 4.8 21.3 80 80 A T - 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