==== 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 21-APR-09 3H5B . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR Y.TIE,Y.F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10060.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 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 . 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 90 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.7 -0.6 39.1 18.3 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.988 360.0-161.4-112.8 117.5 -0.4 36.7 21.2 3 3 A I E -A 197 0A 34 194,-3.5 194,-2.3 -2,-0.5 2,-0.1 -0.917 4.4-148.6-107.8 120.9 0.5 33.3 20.1 4 4 A T - 0 0 72 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.323 12.0-133.5 -81.4 172.5 -0.2 30.3 22.3 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.204 74.6 106.8-117.7 19.6 2.0 27.3 22.3 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.803 94.3 25.1 -60.0 -31.5 -0.5 24.5 22.2 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.814 111.6 -71.1-123.7 165.8 0.6 24.0 18.5 8 8 A R - 0 0 116 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.397 49.8-119.0 -57.6 134.0 3.8 24.9 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.492 49.5 169.7 -80.9 73.9 4.1 28.7 16.3 10 10 A L E +D 23 0B 86 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.726 7.0 175.2 -87.2 136.2 4.1 28.7 12.5 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.917 34.0-102.2-134.3 162.7 3.7 32.0 10.5 12 12 A T E -D 21 0B 70 -2,-0.3 55,-2.9 9,-0.2 2,-0.3 -0.705 40.4-176.7 -84.7 133.9 3.8 33.1 6.9 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.898 19.6-145.2-123.9 157.6 7.0 34.7 5.8 14 14 A K E +DE 19 65B 96 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.993 29.4 158.5-124.0 124.0 8.1 36.3 2.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.5 49,-0.1 -0.996 66.3 -2.1-144.8 134.2 11.7 35.9 1.5 16 16 A G T 3 S- 0 0 47 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.819 129.7 -57.3 57.8 29.4 13.4 36.2 -1.8 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.513 115.7 116.6 78.4 5.0 10.0 36.9 -3.4 18 18 A Q E < -D 15 0B 76 -3,-2.3 -3,-2.4 2,-0.0 2,-0.4 -0.903 60.8-137.2-114.5 132.7 8.7 33.6 -2.0 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.762 35.9 163.5 -84.7 132.7 6.0 32.9 0.5 20 20 A K E -D 13 0B 40 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.936 38.1-117.3-141.6 160.6 6.8 30.2 3.1 21 21 A E E +D 12 0B 102 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.853 38.5 177.7 -95.8 138.2 5.8 28.9 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.4 -0.987 28.7-115.8-145.5 154.3 8.3 29.2 9.3 23 23 A L E -Df 10 84B 4 60,-2.8 62,-3.2 -2,-0.3 2,-0.8 -0.714 21.4-133.1 -87.0 129.6 8.6 28.4 13.0 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.762 37.1-173.2 -79.1 109.6 9.0 31.3 15.4 25 25 A D > + 0 0 14 60,-2.7 3,-1.7 -2,-0.8 62,-0.3 -0.836 30.3 180.0-127.8 101.2 11.9 29.8 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.698 86.6 61.7 -68.7 -18.1 13.2 31.3 20.6 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.401 88.4 85.7 -86.6 -0.5 15.7 28.4 20.9 28 28 A A < - 0 0 17 -3,-1.7 59,-3.2 57,-0.2 60,-0.2 -0.914 58.5-163.7-104.7 124.1 17.4 29.3 17.6 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.884 77.8 31.1 -65.8 -40.1 20.2 31.9 17.6 30 30 A D S S- 0 0 53 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.753 86.0-105.2-122.1 159.4 20.0 32.3 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.767 34.7-169.7 -88.1 131.3 17.3 32.1 11.0 32 32 A V E -gH 76 84B 5 52,-2.0 52,-3.1 -2,-0.4 2,-0.3 -0.991 3.1-173.6-133.7 123.1 17.6 29.0 8.9 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.2 -2,-0.4 47,-0.2 -0.903 31.2-102.5-120.3 140.9 15.6 28.5 5.6 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.186 67.5 -59.0 -58.0 155.3 15.4 25.4 3.4 35 35 A E S S+ 0 0 145 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.077 78.4 134.6 -53.0 130.3 17.4 25.5 0.3 36 36 A M - 0 0 26 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.937 55.7 -91.3-162.5 161.4 16.6 28.3 -2.1 37 37 A S + 0 0 93 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.687 39.7 177.3 -76.8 134.2 18.5 30.9 -4.2 38 38 A L - 0 0 17 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.966 29.4-112.5-131.3 149.0 19.2 34.4 -2.6 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.397 70.3 30.3 -78.5 161.5 21.1 37.2 -4.3 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.272 94.8 -30.8 89.9-173.1 24.5 38.4 -3.2 41 41 A R - 0 0 233 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.335 54.2-175.7 -78.2 155.2 27.6 37.0 -1.6 42 42 A W E -I 59 0B 106 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.962 12.4-153.5-144.7 162.8 27.6 34.1 0.9 43 43 A K E -I 58 0B 116 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.977 29.7-102.5-137.3 150.9 30.0 32.2 3.1 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.417 40.0 174.0 -75.0 150.7 29.9 28.7 4.4 45 45 A K E -I 56 0B 72 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.977 24.8-138.5-148.7 152.7 28.9 28.0 8.0 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 21.2-174.2-111.9 130.6 28.3 24.9 10.2 47 47 A I E -I 54 0B 23 7,-2.2 7,-2.4 -2,-0.4 2,-0.4 -0.952 7.4-156.3-127.0 146.4 25.3 25.0 12.7 48 48 A G E +I 53 0B 39 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.909 24.8 133.8-131.5 150.3 24.5 22.4 15.2 49 49 A G E > -I 52 0B 20 3,-2.3 3,-2.1 -2,-0.4 2,-0.1 -0.741 65.2 -16.5-157.3-153.4 21.6 21.1 17.2 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.2 -2,-0.2 102,-0.5 -0.403 132.6 23.3 -63.9 134.7 20.0 17.8 18.2 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.340 123.0 -89.3 92.0 -9.4 21.3 15.2 15.8 52 52 A G E < -I 49 0B 28 -3,-2.1 -3,-2.3 100,-0.1 2,-0.3 -0.786 64.3 -25.3 112.2-156.1 24.5 17.1 15.0 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.731 37.3-164.7-107.8 152.3 25.6 19.7 12.5 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.4 -0.952 24.9-119.9-126.9 152.0 24.6 20.8 9.0 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.783 38.3 175.6 -89.6 133.7 26.4 23.0 6.5 56 56 A V E -I 45 0B 4 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.848 32.2-115.3-130.9 165.4 24.7 26.1 5.4 57 57 A R E -IJ 44 77B 111 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.929 27.4-143.2-102.6 128.0 25.2 29.2 3.3 58 58 A Q E -IJ 43 76B 29 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.5 -0.847 18.1-176.0 -95.8 116.5 25.3 32.5 5.2 59 59 A Y E -IJ 42 75B 7 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.959 13.2-149.2-110.6 128.9 23.7 35.5 3.4 60 60 A D E + 0 0 77 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.631 67.5 19.3 -98.6 158.6 23.9 38.9 5.1 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.918 77.1 160.1 55.6 53.1 21.5 41.8 4.9 62 62 A I E - J 0 73B 17 11,-2.8 11,-1.9 -3,-0.3 2,-0.4 -0.873 34.4-134.8-105.5 132.8 18.5 39.9 3.7 63 63 A I E - J 0 72B 105 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.750 24.0-179.1 -91.3 132.1 15.0 41.3 4.1 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.4 -2,-0.4 2,-0.6 -0.995 22.1-144.3-128.9 136.9 12.2 39.0 5.4 65 65 A E E -EJ 14 70B 83 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.5 -0.930 21.8-167.2 -96.8 120.8 8.6 39.9 6.0 66 66 A I E > -EJ 13 69B 0 3,-2.9 3,-1.7 -2,-0.6 -53,-0.2 -0.974 69.3 -30.1-119.6 111.1 7.4 37.9 9.1 67 67 A A T 3 S- 0 0 39 -55,-2.9 -1,-0.2 -2,-0.5 -54,-0.1 0.844 129.3 -45.4 45.4 42.7 3.7 37.8 9.7 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.500 117.7 112.3 83.2 6.7 3.5 41.2 8.0 69 69 A H E < - J 0 66B 71 -3,-1.7 -3,-2.9 2,-0.0 2,-0.3 -0.952 61.5-135.5-114.6 124.0 6.5 42.8 9.8 70 70 A K E + J 0 65B 172 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.526 29.8 167.2 -83.0 141.4 9.6 43.6 7.9 71 71 A A E - J 0 64B 8 -7,-2.4 -7,-2.6 -2,-0.3 2,-0.4 -0.972 20.0-149.8-140.3 157.0 13.0 42.7 9.3 72 72 A I E + J 0 63B 83 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.985 38.8 100.9-130.7 143.1 16.6 42.6 7.9 73 73 A G E - 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