==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-FEB-11 3QN8 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR I.LINDEMANN,A.HEINE,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9795.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 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 RESIDUES PER ALPHA HELIX . 0 4 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 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 76 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 175.7 -0.3 4.3 5.2 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.980 360.0-162.1-110.1 128.1 -0.1 6.6 2.2 3 3 A I E -A 197 0A 34 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.943 3.6-152.2-117.5 117.5 0.8 10.2 3.1 4 4 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.321 15.6-131.2 -79.2 170.5 0.2 13.1 0.8 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.134 73.2 110.2-118.9 21.7 2.4 16.2 0.8 6 6 A W S S+ 0 0 200 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.847 93.9 20.9 -59.2 -36.3 -0.2 19.0 0.9 7 7 A K S S- 0 0 64 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.810 111.3 -68.8-125.3 168.1 1.1 19.6 4.5 8 8 A R - 0 0 136 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.358 50.5-119.3 -57.0 132.9 4.2 18.6 6.4 9 9 A P + 0 0 4 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.502 47.7 171.3 -80.1 79.6 4.3 14.9 6.9 10 10 A L E +D 23 0B 93 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.712 4.8 174.4 -91.2 138.6 4.3 14.9 10.7 11 11 A V E -D 22 0B 13 11,-2.8 11,-2.8 -2,-0.3 2,-0.4 -0.914 33.7-104.3-135.3 165.1 4.0 11.6 12.6 12 12 A T E -D 21 0B 68 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.774 37.8-172.6 -89.1 134.2 4.1 10.5 16.2 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.881 18.1-142.6-120.4 156.5 7.2 8.7 17.3 14 14 A K E +DE 19 65B 89 51,-2.3 51,-1.9 -2,-0.3 2,-0.3 -0.988 32.1 158.1-117.5 125.0 8.1 6.9 20.5 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.989 64.0 -3.9-148.5 133.1 11.7 7.2 21.6 16 16 A G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.817 128.8 -56.6 54.7 33.3 13.4 6.8 25.0 17 17 A G T 3 S+ 0 0 61 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.528 117.7 110.0 78.9 6.3 10.0 6.2 26.6 18 18 A Q E < -D 15 0B 78 -3,-2.3 -3,-2.6 2,-0.0 2,-0.5 -0.849 64.0-132.1-116.7 150.4 8.7 9.6 25.3 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.863 34.1 166.7 -97.8 133.4 6.2 10.6 22.6 20 20 A K E -D 13 0B 29 -7,-2.2 -7,-3.1 -2,-0.5 2,-0.4 -0.959 35.7-119.3-139.9 158.0 7.2 13.2 20.1 21 21 A E E +D 12 0B 104 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.848 39.0 178.9 -95.3 135.6 6.1 14.7 16.8 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.8 -2,-0.4 2,-0.5 -0.971 26.8-119.9-141.9 156.2 8.5 14.3 14.0 23 23 A L E -Df 10 84B 10 60,-3.0 62,-3.0 -2,-0.3 2,-0.8 -0.797 20.3-132.0 -99.1 126.3 8.9 15.1 10.3 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.713 35.2-175.5 -76.0 110.5 9.4 12.4 7.7 25 25 A D > + 0 0 19 60,-2.6 3,-1.6 -2,-0.8 62,-0.3 -0.859 24.4 179.9-123.1 96.7 12.3 14.0 5.8 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 61.5 -71.6 -14.9 13.6 12.2 2.7 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.530 88.7 86.7 -84.9 -7.1 16.1 15.0 2.2 28 28 A A < - 0 0 18 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.833 57.0-165.5 -97.0 125.8 17.8 14.2 5.6 29 29 A D S S+ 0 0 44 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.855 77.1 40.0 -67.9 -36.0 20.5 11.5 5.7 30 30 A D S S- 0 0 45 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.678 81.3-115.7-119.2 163.4 20.2 11.4 9.5 31 31 A T - 0 0 1 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.885 32.0-173.0-102.1 128.4 17.6 11.4 12.2 32 32 A V E -gH 76 84B 5 52,-1.7 52,-3.2 -2,-0.5 2,-0.3 -0.991 2.1-174.1-130.7 124.6 17.8 14.5 14.6 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 3,-0.2 -0.886 30.0-103.2-120.2 146.4 15.7 14.9 17.7 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.102 68.2 -54.0 -58.0 164.5 15.5 17.9 20.1 35 35 A E S S+ 0 0 105 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.129 80.3 132.8 -51.6 128.4 17.2 17.7 23.4 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.955 56.3 -90.1-164.9 164.1 16.3 14.6 25.4 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.662 40.7 177.0 -84.3 137.8 18.1 11.9 27.4 38 38 A L - 0 0 20 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.979 27.9-111.1-136.5 151.8 19.2 8.7 25.7 39 39 A P + 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.394 69.7 25.8 -80.3 157.4 21.1 5.7 27.0 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.226 94.2 -34.7 95.0-178.0 24.6 4.6 26.1 41 41 A R - 0 0 91 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.376 54.9-169.0 -75.1 157.1 27.8 6.3 24.8 42 42 A W E -I 59 0B 129 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.961 11.1-156.6-141.5 162.9 27.7 9.2 22.4 43 43 A K E -I 58 0B 114 15,-1.2 15,-3.0 -2,-0.3 2,-0.1 -0.984 30.6-102.4-136.9 151.0 30.1 11.2 20.3 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.392 40.4 174.8 -75.2 151.0 29.9 14.7 18.9 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.8 -2,-0.1 2,-0.5 -0.980 24.8-135.4-148.4 152.3 28.9 15.4 15.3 46 46 A M E -I 55 0B 101 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.963 22.9-179.0-110.3 132.3 28.2 18.4 13.1 47 47 A I E +I 54 0B 16 7,-2.4 7,-2.8 -2,-0.5 2,-0.3 -0.971 11.7 164.9-128.4 148.5 25.2 18.3 10.7 48 48 A G E +I 53 0B 37 -2,-0.4 2,-0.3 5,-0.3 5,-0.3 -0.892 17.6 163.3-152.9 174.5 24.2 21.0 8.4 49 49 A G E > -I 52 0B 26 3,-1.8 3,-2.4 -2,-0.3 100,-0.1 -0.881 65.5 -31.2-171.1-153.1 22.3 22.4 5.5 50 50 A I T 3 S+ 0 0 34 1,-0.3 3,-0.1 -2,-0.3 99,-0.1 0.746 131.5 45.4 -56.0 -31.3 21.2 25.6 3.9 51 51 A G T 3 S- 0 0 17 1,-0.3 -1,-0.3 103,-0.1 2,-0.2 0.340 121.7 -91.2 -96.4 7.6 20.8 27.6 7.1 52 52 A G E < -I 49 0B 28 -3,-2.4 -3,-1.8 100,-0.1 99,-0.4 -0.675 50.3 -59.6 116.0-172.7 24.1 26.4 8.6 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 98,-0.2 -5,-0.3 -0.811 34.7-159.7-111.1 153.4 25.4 23.6 10.9 54 54 A I E -I 47 0B 21 -7,-2.8 -7,-2.4 -2,-0.3 2,-0.4 -0.953 21.6-120.7-125.7 152.6 24.5 22.5 14.4 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.776 38.9 174.4 -88.9 133.6 26.5 20.4 16.9 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.860 32.7-114.2-134.3 164.7 24.7 17.2 18.0 57 57 A R E -IJ 44 77B 59 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.920 28.4-141.0-102.6 129.7 25.3 14.1 20.1 58 58 A Q E -IJ 43 76B 31 -15,-3.0 -15,-1.2 -2,-0.5 2,-0.4 -0.822 19.1-176.6 -95.7 117.9 25.4 10.9 18.2 59 59 A Y E -IJ 42 75B 15 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.937 12.3-151.2-111.1 133.5 23.8 7.9 19.9 60 60 A D E + 0 0 71 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.644 66.8 21.7-104.1 159.3 23.9 4.5 18.3 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.887 76.3 162.9 57.6 46.4 21.5 1.4 18.4 62 62 A I E - J 0 73B 10 11,-2.7 11,-1.9 -3,-0.3 2,-0.4 -0.834 32.9-135.9 -98.5 130.5 18.5 3.4 19.6 63 63 A I E + J 0 72B 112 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.701 28.0 176.3 -88.4 135.0 15.1 1.8 19.2 64 64 A I E -EJ 15 71B 2 7,-2.5 7,-2.4 -2,-0.4 2,-0.5 -0.939 24.8-145.7-132.9 154.6 12.3 4.0 17.9 65 65 A E E -EJ 14 70B 61 -51,-1.9 -51,-2.3 -2,-0.3 2,-0.6 -0.987 18.7-168.3-122.4 119.5 8.7 3.4 16.9 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.5 -53,-0.2 -0.933 69.6 -31.4-115.5 112.5 7.6 5.4 14.0 67 67 A C T 3 S- 0 0 54 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.860 129.3 -43.0 48.7 39.2 3.9 5.6 13.3 68 68 A G T 3 S+ 0 0 53 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.366 116.8 109.8 94.0 -4.6 3.6 2.0 14.6 69 69 A H E < - J 0 66B 72 -3,-2.4 -3,-3.0 2,-0.0 2,-0.2 -0.911 59.5-138.8-109.7 127.6 6.7 0.5 13.0 70 70 A K E + J 0 65B 150 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.582 31.0 157.2 -86.3 144.2 9.7 -0.4 15.1 71 71 A A E - J 0 64B 13 -7,-2.4 -7,-2.5 -2,-0.2 2,-0.4 -0.950 27.0-140.7-152.2 171.2 13.3 0.2 14.0 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.995 39.4 106.5-138.7 142.7 16.7 0.7 15.4 73 73 A G E - 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