==== 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 21-SEP-10 3OXC . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.Y.KOVALEVSKY,Y.-F.WANG,Y.TIE,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10402.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 122 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 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 2 3 0 0 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 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 95 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 163.9 12.2 15.4 30.1 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.991 360.0-162.8-118.9 129.8 8.6 15.3 28.7 3 3 A I E -A 197 0A 36 194,-2.9 194,-2.5 -2,-0.4 2,-0.1 -0.974 7.7-149.1-117.9 121.7 7.9 14.4 25.0 4 4 A T - 0 0 72 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.316 14.2-131.9 -78.8 168.2 4.5 15.2 23.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.183 75.3 106.7-118.0 18.7 3.1 13.0 20.6 6 6 A W S S+ 0 0 188 185,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.843 94.2 24.3 -59.3 -35.5 2.1 15.6 17.9 7 7 A K S S- 0 0 168 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.794 112.1 -71.3-121.3 163.3 5.2 14.4 15.9 8 8 A R - 0 0 132 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.395 52.4-117.5 -53.1 133.9 7.1 11.1 15.9 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.446 50.1 168.8 -83.6 79.5 9.1 11.0 19.3 10 10 A L E +D 23 0B 88 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.744 6.4 171.7 -93.4 136.0 12.6 11.0 17.7 11 11 A V E -D 22 0B 17 11,-2.4 11,-2.6 -2,-0.4 2,-0.4 -0.888 36.8 -95.4-135.5 163.7 15.8 11.5 19.9 12 12 A T E -D 21 0B 66 -2,-0.3 55,-2.5 9,-0.2 56,-0.3 -0.688 41.2-175.0 -81.2 134.6 19.6 11.2 19.4 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.0 -2,-0.4 2,-0.4 -0.850 18.2-143.5-122.0 158.9 21.3 7.9 20.3 14 14 A K E +DE 19 65B 102 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.994 30.2 157.2-123.1 124.0 25.0 6.8 20.4 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.0 -2,-0.4 49,-0.1 -0.989 65.4 -3.2-147.1 133.9 25.8 3.1 19.4 16 16 A G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.745 129.7 -55.3 56.5 28.1 29.1 1.5 18.1 17 17 A G T 3 S+ 0 0 75 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.538 116.8 107.6 82.1 9.3 30.8 4.9 18.1 18 18 A Q E < -D 15 0B 99 -3,-2.0 -3,-2.3 2,-0.0 2,-0.4 -0.934 63.8-132.1-124.5 141.4 28.2 6.6 15.9 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.792 36.0 165.1 -87.6 135.3 25.4 9.2 16.5 20 20 A K E -D 13 0B 41 -7,-2.0 -7,-2.9 -2,-0.4 2,-0.4 -0.915 37.1-112.9-140.0 162.5 21.9 8.3 15.0 21 21 A E E -D 12 0B 104 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.873 39.4-179.9 -97.5 137.5 18.2 9.4 15.3 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.4 -2,-0.4 2,-0.5 -0.983 26.7-117.5-143.6 154.7 15.8 6.8 16.8 23 23 A L E -Df 10 84B 12 60,-2.9 62,-2.8 -2,-0.3 2,-0.7 -0.746 20.4-133.3 -92.9 124.3 12.1 6.4 17.7 24 24 A L E - f 0 85B 3 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.674 35.3-172.0 -78.5 109.1 10.9 5.9 21.4 25 25 A D > + 0 0 1 60,-2.5 3,-1.6 -2,-0.7 62,-0.3 -0.828 29.0 177.7-121.3 93.8 8.5 3.0 20.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.695 86.3 59.8 -66.8 -21.4 6.2 1.7 23.6 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.404 88.6 87.5 -84.1 -2.7 4.6 -0.8 21.1 28 28 A A < - 0 0 0 -3,-1.6 59,-2.6 57,-0.2 60,-0.2 -0.886 55.3-166.0-100.8 126.7 7.9 -2.6 20.4 29 29 A D S S+ 0 0 35 172,-2.4 59,-1.0 -2,-0.5 2,-0.2 0.844 77.8 38.7 -68.7 -35.6 9.2 -5.5 22.6 30 30 A D S S- 0 0 46 171,-0.3 2,-0.5 57,-0.1 57,-0.2 -0.685 82.1-113.7-116.9 164.9 12.7 -5.3 21.0 31 31 A T - 0 0 1 43,-0.4 45,-2.6 -2,-0.2 2,-0.5 -0.899 31.9-170.1-102.9 124.4 15.2 -2.6 19.9 32 32 A V E -gH 76 84B 0 52,-1.6 52,-2.8 -2,-0.5 2,-0.4 -0.979 1.4-170.5-125.5 118.3 15.9 -2.7 16.1 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.0 -2,-0.5 3,-0.2 -0.860 29.9-101.5-114.5 140.6 18.7 -0.7 14.5 34 34 A E E -g 78 0B 75 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.179 63.1 -64.7 -55.4 148.9 19.4 -0.1 10.8 35 35 A E S S+ 0 0 110 43,-0.7 2,-0.3 45,-0.2 -1,-0.2 -0.042 71.7 154.5 -41.3 122.8 22.2 -2.1 9.1 36 36 A M - 0 0 15 -3,-0.2 2,-1.7 2,-0.1 -3,-0.1 -0.965 51.9-107.0-155.3 152.3 25.6 -1.3 10.6 37 37 A S + 0 0 119 -2,-0.3 -2,-0.1 -21,-0.1 0, 0.0 -0.474 45.8 175.5 -87.2 62.5 28.9 -3.1 10.9 38 38 A L - 0 0 15 -2,-1.7 2,-0.1 1,-0.1 -2,-0.1 -0.504 28.5-117.7 -67.3 138.6 28.9 -3.9 14.7 39 39 A P + 0 0 114 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.347 62.3 20.5 -79.7 158.3 31.9 -6.1 15.9 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.248 91.0 -15.4 92.1-172.1 31.7 -9.6 17.4 41 41 A R + 0 0 232 -2,-0.1 19,-0.3 19,-0.0 2,-0.3 -0.313 54.0 173.6 -75.1 149.4 29.5 -12.6 17.7 42 42 A W - 0 0 123 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.942 22.4-134.0-148.2 162.0 25.7 -12.7 16.9 43 43 A K E -I 58 0B 146 15,-1.7 15,-2.7 -2,-0.3 2,-0.1 -0.976 30.3-107.4-123.7 139.7 22.8 -15.2 16.6 44 44 A P E +I 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.407 44.4 171.4 -64.9 141.9 20.2 -15.4 13.8 45 45 A K E -I 56 0B 82 11,-1.9 11,-2.5 -2,-0.1 2,-0.4 -0.984 26.8-147.2-147.4 152.4 16.6 -14.3 14.6 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 20.1-171.1-119.6 131.6 13.3 -13.5 12.8 47 47 A I E -I 54 0B 7 7,-2.1 7,-2.2 -2,-0.4 2,-0.3 -0.948 8.8-142.0-124.9 146.9 11.0 -10.7 14.2 48 48 A G E +I 53 0B 5 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.776 24.1 154.1-115.7 153.6 7.4 -9.8 13.2 49 49 A G E > -I 52 0B 5 3,-2.2 3,-1.2 -2,-0.3 2,-0.1 -0.747 61.5 -46.7-151.0-162.4 5.4 -6.7 12.8 50 50 A I T 3 S+ 0 0 22 1,-0.2 101,-2.0 -2,-0.2 102,-0.4 -0.505 130.9 31.0 -73.2 144.7 2.4 -5.4 10.9 51 51 A G T 3 S- 0 0 34 128,-0.3 2,-0.3 100,-0.2 -1,-0.2 0.141 122.5 -79.3 98.8 -34.5 3.1 -6.8 7.4 52 52 A G E < -I 49 0B 29 -3,-1.2 -3,-2.2 100,-0.1 2,-0.3 -0.944 66.0 -34.5 129.7-153.2 5.0 -10.0 8.3 53 53 A F E -I 48 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.751 36.6-164.0-112.8 154.1 8.6 -11.0 9.3 54 54 A I E -I 47 0B 27 -7,-2.2 -7,-2.1 -2,-0.3 2,-0.4 -0.949 25.9-114.3-129.7 154.5 12.2 -9.9 8.7 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.740 40.9 172.3 -86.3 132.3 15.6 -11.5 9.3 56 56 A V E -I 45 0B 9 -11,-2.5 -11,-1.9 -2,-0.4 2,-0.5 -0.909 33.8-117.7-135.8 161.8 17.9 -9.8 11.8 57 57 A R E -IJ 44 77B 50 20,-2.5 20,-2.4 -2,-0.3 2,-0.6 -0.923 27.9-142.6 -98.9 123.3 21.3 -10.3 13.7 58 58 A Q E -IJ 43 76B 41 -15,-2.7 -15,-1.7 -2,-0.5 2,-0.4 -0.817 18.6-175.6 -93.1 117.9 21.0 -10.5 17.5 59 59 A Y E - J 0 75B 8 16,-2.5 16,-2.3 -2,-0.6 3,-0.3 -0.934 11.3-150.3-111.0 128.4 23.8 -8.9 19.5 60 60 A D E + 0 0 93 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.670 68.4 16.2 -99.8 155.1 23.9 -9.1 23.3 61 61 A Q E S+ 0 0 136 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.878 77.8 166.3 54.4 45.7 25.4 -6.7 26.0 62 62 A I E - J 0 73B 30 11,-2.5 11,-2.1 -3,-0.3 2,-0.4 -0.787 33.7-130.5 -91.0 131.6 25.6 -3.7 23.6 63 63 A I E + J 0 72B 109 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.692 32.4 172.3 -79.7 127.8 26.2 -0.2 25.1 64 64 A I E -EJ 15 71B 2 7,-2.2 7,-1.5 -2,-0.4 2,-0.5 -0.997 23.9-149.1-140.1 132.8 23.7 2.5 23.9 65 65 A E E -EJ 14 70B 63 -51,-2.2 -51,-2.1 -2,-0.3 2,-0.5 -0.911 15.2-164.8-101.0 126.2 23.2 6.1 25.1 66 66 A I E > -EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.5 -53,-0.2 -0.967 69.9 -30.6-118.6 108.6 19.6 7.4 24.6 67 67 A A T 3 S- 0 0 40 -55,-2.5 -1,-0.1 -2,-0.5 -54,-0.1 0.878 128.6 -45.1 49.5 42.2 19.0 11.2 24.9 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.414 116.7 114.6 87.0 -6.5 22.0 11.3 27.3 69 69 A H E < - 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