==== 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 24-OCT-06 2NNP . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.TIE,A.Y.KOVALEVSKY,P.BOROSS,Y.F.WANG,A.K.GHOSH,J.TOZSER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.3 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 . 72 36.2 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 . 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.0 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 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 . 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 0.000 360.0 360.0 360.0 164.0 13.6 14.2 29.5 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.986 360.0-159.9-117.3 130.1 17.1 14.4 28.3 3 3 A I E -A 197 0A 32 194,-3.4 194,-2.6 -2,-0.5 2,-0.1 -0.966 6.4-149.5-117.1 120.8 17.8 15.3 24.7 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.336 14.2-132.2 -78.6 167.1 21.1 14.4 23.1 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.171 75.0 106.8-116.0 19.1 22.4 16.6 20.4 6 6 A W S S+ 0 0 183 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.843 93.4 24.6 -60.4 -33.8 23.4 14.1 17.7 7 7 A K S S- 0 0 163 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.777 112.0 -71.2-121.0 165.0 20.4 15.2 15.7 8 8 A R - 0 0 119 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.394 51.3-117.4 -55.5 132.5 18.4 18.4 15.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.492 50.2 168.5 -80.4 78.5 16.5 18.7 19.0 10 10 A L E +D 23 0B 64 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.728 6.5 172.5 -94.8 136.1 13.0 18.7 17.4 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.895 36.4 -97.0-134.0 163.6 9.9 18.2 19.5 12 12 A T E -D 21 0B 68 -2,-0.3 55,-2.6 9,-0.2 56,-0.3 -0.733 40.8-173.5 -82.2 135.3 6.2 18.5 19.0 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.4 -0.846 18.1-144.0-122.4 158.1 4.5 21.7 19.9 14 14 A K E +DE 19 65B 100 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.998 31.0 156.4-123.3 124.0 0.9 22.8 20.1 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.2 -2,-0.4 49,-0.1 -0.989 65.4 -1.8-148.3 134.2 0.2 26.4 19.1 16 16 A G T 3 S- 0 0 51 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.797 129.9 -56.0 58.6 28.0 -3.0 28.1 17.8 17 17 A G T 3 S+ 0 0 68 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.546 117.0 107.0 82.1 4.8 -4.8 24.7 17.9 18 18 A Q E < -D 15 0B 124 -3,-2.2 -3,-2.3 2,-0.0 2,-0.4 -0.922 64.7-131.0-122.1 143.8 -2.2 23.0 15.7 19 19 A L E +D 14 0B 123 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.780 36.1 165.3 -92.1 139.3 0.5 20.5 16.2 20 20 A K E -D 13 0B 41 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.4 -0.913 37.1-113.0-142.3 160.2 3.9 21.4 14.7 21 21 A E E -D 12 0B 98 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.869 39.4-178.6 -97.5 140.3 7.5 20.3 15.0 22 22 A A E -Df 11 83B 0 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.978 26.4-118.4-144.3 154.0 9.9 22.8 16.5 23 23 A L E -Df 10 84B 7 60,-3.2 62,-3.1 -2,-0.3 2,-0.8 -0.787 20.4-134.1 -94.2 123.9 13.6 23.2 17.4 24 24 A L E - f 0 85B 2 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.699 34.8-172.8 -78.2 112.7 14.7 23.6 21.0 25 25 A D > + 0 0 4 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.839 28.3 177.9-126.2 94.0 17.2 26.5 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.704 86.1 60.8 -66.1 -18.9 19.4 27.8 23.2 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.329 87.9 88.4 -89.1 5.1 21.0 30.2 20.8 28 28 A A < - 0 0 0 -3,-1.7 59,-2.7 57,-0.2 60,-0.2 -0.923 55.7-165.1-107.2 123.9 17.8 32.0 20.0 29 29 A D S S+ 0 0 33 172,-2.2 59,-1.0 -2,-0.5 2,-0.2 0.858 78.2 37.5 -64.5 -36.4 16.6 34.9 22.1 30 30 A D S S- 0 0 42 171,-0.2 2,-0.5 57,-0.2 57,-0.1 -0.659 82.0-112.7-119.8 163.3 13.1 34.7 20.7 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.5 -0.912 32.9-171.0-101.3 123.0 10.6 32.1 19.5 32 32 A V E -gH 76 84B 1 52,-1.7 52,-3.1 -2,-0.5 2,-0.4 -0.983 0.0-168.8-125.2 116.8 10.0 32.2 15.8 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.1 -2,-0.5 3,-0.2 -0.883 29.0-103.5-112.8 139.1 7.2 30.2 14.2 34 34 A E E -g 78 0B 66 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.179 63.1 -64.3 -58.0 152.9 6.6 29.6 10.5 35 35 A E S S+ 0 0 101 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 -0.072 73.5 150.0 -46.1 126.0 3.9 31.6 8.8 36 36 A M - 0 0 25 -3,-0.2 2,-1.3 2,-0.1 -3,-0.1 -0.955 53.0-106.1-157.6 152.2 0.5 30.7 10.3 37 37 A S + 0 0 120 -2,-0.3 -2,-0.1 -21,-0.1 40,-0.0 -0.492 44.1 175.5 -86.8 67.1 -2.7 32.7 10.7 38 38 A L - 0 0 13 -2,-1.3 -2,-0.1 1,-0.1 2,-0.1 -0.454 28.4-120.8 -71.1 139.4 -2.9 33.4 14.5 39 39 A P + 0 0 108 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.297 63.7 38.1 -79.9 163.4 -5.7 35.5 15.6 40 40 A G S S- 0 0 59 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.278 89.9 -31.9 99.1 175.8 -5.4 38.8 17.4 41 41 A R + 0 0 216 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.345 53.8 178.0 -78.0 155.0 -3.3 41.9 17.5 42 42 A W - 0 0 116 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.948 21.2-135.0-147.4 163.7 0.4 42.0 16.6 43 43 A K E -I 58 0B 142 15,-1.8 15,-2.8 -2,-0.3 2,-0.1 -0.977 29.8-110.1-124.1 137.2 3.2 44.5 16.3 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.389 44.0 169.8 -66.5 144.4 5.8 44.6 13.4 45 45 A K E -I 56 0B 76 11,-2.0 11,-2.6 -2,-0.1 2,-0.4 -0.987 27.8-142.6-146.1 158.0 9.3 43.6 14.3 46 46 A M E -I 55 0B 103 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.992 20.9-171.3-122.4 132.5 12.6 42.8 12.6 47 47 A I E -I 54 0B 6 7,-2.2 7,-2.6 -2,-0.4 2,-0.2 -0.939 4.8-155.9-126.7 150.0 14.8 40.0 14.0 48 48 A G E +I 53 0B 4 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.695 25.2 136.5-123.6 168.1 18.3 39.0 13.0 49 49 A G E > -I 52 0B 7 3,-1.6 3,-1.8 -2,-0.2 2,-0.1 -0.899 67.8 -15.6-176.8-154.7 20.8 36.3 13.0 50 50 A I T 3 S+ 0 0 25 -2,-0.3 101,-2.5 1,-0.3 102,-0.5 -0.471 130.7 23.8 -68.1 140.2 23.3 34.9 10.5 51 51 A G T 3 S- 0 0 32 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.269 121.4 -83.0 88.7 -9.7 22.6 36.3 7.1 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-1.6 100,-0.1 2,-0.3 -0.871 65.3 -32.8 122.4-150.4 20.7 39.4 8.2 53 53 A F E -I 48 0B 120 -2,-0.3 2,-0.3 98,-0.2 -5,-0.2 -0.793 36.2-160.3-118.6 155.5 17.2 40.2 9.3 54 54 A I E -I 47 0B 24 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.937 25.8-115.6-128.0 154.4 13.6 39.1 8.6 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.748 41.1 172.4 -88.4 133.2 10.3 40.8 9.1 56 56 A V E -I 45 0B 8 -11,-2.6 -11,-2.0 -2,-0.4 2,-0.5 -0.899 34.1-117.2-136.2 163.5 8.0 39.1 11.6 57 57 A R E -IJ 44 77B 49 20,-2.6 20,-2.6 -2,-0.3 2,-0.6 -0.926 28.5-142.2-102.9 124.1 4.7 39.7 13.4 58 58 A Q E -IJ 43 76B 35 -15,-2.8 -15,-1.8 -2,-0.5 2,-0.5 -0.833 18.7-175.2 -93.7 116.7 5.0 39.9 17.2 59 59 A Y E - J 0 75B 9 16,-2.8 16,-2.6 -2,-0.6 3,-0.3 -0.945 11.7-149.5-110.1 127.6 2.2 38.3 19.1 60 60 A D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.664 68.6 15.8 -95.9 157.3 2.1 38.5 22.9 61 61 A Q E S+ 0 0 137 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.886 77.8 165.2 54.5 45.1 0.7 36.1 25.5 62 62 A I E - J 0 73B 27 11,-2.8 11,-2.3 -3,-0.3 2,-0.4 -0.797 33.6-131.1 -92.2 131.6 0.4 33.2 23.1 63 63 A I E + J 0 72B 117 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.676 31.3 173.2 -84.4 136.4 -0.1 29.8 24.7 64 64 A I E -EJ 15 71B 0 7,-2.4 7,-2.0 -2,-0.4 2,-0.5 -0.996 23.8-148.1-142.8 132.5 2.2 27.1 23.4 65 65 A E E -EJ 14 70B 59 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.5 -0.915 16.0-164.5-100.8 131.5 2.7 23.5 24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.2 -2,-0.5 -53,-0.2 -0.959 70.0 -30.6-123.3 108.9 6.3 22.3 24.2 67 67 A A T 3 S- 0 0 38 -55,-2.6 -1,-0.1 -2,-0.5 -54,-0.1 0.890 128.5 -44.8 50.2 43.1 6.8 18.5 24.5 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.433 117.5 113.2 84.7 -4.3 3.9 18.3 26.9 69 69 A H E < - J 0 66B 68 -3,-2.2 -3,-3.2 0, 0.0 -1,-0.2 -0.895 62.8-131.2-106.8 128.4 4.9 21.4 29.0 70 70 A K E + J 0 65B 161 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.496 31.0 168.2 -81.0 144.3 2.7 24.5 28.9 71 71 A A E - 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