==== 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 07-MAY-08 3D20 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR F.LIU,A.Y.KOVALESKY,Y.TIE,A.K.GHOSH,R.W.HARRISON,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10047.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 87 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 176.1 29.9 4.7 18.1 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.991 360.0-161.2-113.4 120.6 29.6 6.9 21.1 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.941 4.1-148.2-112.9 117.7 28.7 10.4 20.0 4 4 A T - 0 0 68 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.281 13.5-132.0 -75.2 172.6 29.3 13.4 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.145 73.5 109.7-121.3 20.0 27.0 16.3 22.3 6 6 A W S S+ 0 0 197 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.832 93.4 20.3 -61.4 -34.2 29.5 19.2 22.2 7 7 A K S S- 0 0 164 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.800 111.8 -67.4-126.3 169.2 28.3 19.8 18.6 8 8 A R - 0 0 98 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.373 50.4-119.8 -56.9 133.5 25.2 18.8 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.527 47.8 170.6 -82.7 81.2 25.1 14.9 16.3 10 10 A L E +D 23 0B 68 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.726 6.6 173.6 -92.0 137.3 25.1 14.9 12.5 11 11 A V E -D 22 0B 22 11,-2.8 11,-2.7 -2,-0.4 2,-0.4 -0.924 34.1-102.5-135.8 165.4 25.5 11.7 10.5 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.742 38.3-173.6 -86.6 134.9 25.3 10.6 6.9 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.892 19.0-143.3-122.8 157.3 22.1 8.8 5.8 14 14 A K E +DE 19 65B 83 51,-2.3 51,-2.2 -2,-0.3 2,-0.3 -0.994 32.2 157.5-119.7 123.3 21.2 7.1 2.6 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.5 49,-0.1 -0.990 64.9 -2.4-148.0 132.9 17.5 7.5 1.6 16 16 A G T 3 S- 0 0 44 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.794 129.2 -57.0 57.3 28.9 15.8 7.2 -1.8 17 17 A G T 3 S+ 0 0 60 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.454 117.6 110.7 81.7 3.8 19.2 6.6 -3.4 18 18 A Q E < -D 15 0B 77 -3,-2.3 -3,-2.4 2,-0.0 2,-0.4 -0.878 64.0-134.7-116.5 141.9 20.6 9.9 -2.1 19 19 A L E +D 14 0B 121 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.821 34.8 168.1 -88.3 133.3 23.2 10.6 0.6 20 20 A K E -D 13 0B 32 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.952 35.4-118.1-139.5 158.0 22.1 13.4 3.1 21 21 A E E +D 12 0B 127 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.819 39.1 178.5 -95.4 138.5 23.3 14.8 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.5 -0.986 27.9-117.9-143.5 156.3 20.8 14.4 9.3 23 23 A L E -Df 10 84B 2 60,-2.8 62,-3.0 -2,-0.3 2,-0.8 -0.755 22.0-131.1 -92.2 127.1 20.6 15.2 12.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.714 36.5-173.1 -77.3 109.0 20.1 12.4 15.5 25 25 A D > + 0 0 14 60,-2.7 3,-1.7 -2,-0.8 62,-0.3 -0.842 29.1 178.9-122.1 98.2 17.2 13.8 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.700 86.7 61.2 -68.2 -18.9 15.9 12.2 20.6 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.406 88.0 85.0 -84.6 -2.7 13.4 15.0 20.9 28 28 A A < - 0 0 14 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.890 57.7-164.9-103.2 124.2 11.7 14.2 17.6 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.890 78.6 36.0 -64.3 -41.9 9.0 11.5 17.6 30 30 A D S S- 0 0 57 57,-0.2 2,-0.3 56,-0.1 57,-0.1 -0.857 85.1-111.8-123.2 142.4 9.2 11.2 13.8 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.645 35.2-171.7 -71.7 128.9 11.9 11.4 11.1 32 32 A V E -gH 76 84B 5 52,-1.9 52,-3.1 -2,-0.3 2,-0.3 -0.997 3.1-173.9-134.2 125.2 11.5 14.4 8.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 3,-0.2 -0.885 29.9-101.1-119.5 147.5 13.5 15.1 5.8 34 34 A E - 0 0 76 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.115 68.0 -55.7 -60.4 162.4 13.7 18.1 3.4 35 35 A E S S+ 0 0 123 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.123 78.8 133.5 -51.5 129.1 11.8 18.0 0.2 36 36 A M - 0 0 20 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.947 54.7 -97.1-162.1 162.1 12.7 15.0 -2.0 37 37 A S + 0 0 94 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.686 37.4 178.5 -87.5 140.9 10.8 12.4 -4.0 38 38 A L - 0 0 17 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.982 28.5-108.2-133.8 149.7 10.1 9.0 -2.5 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.394 70.2 21.3 -76.7 161.1 8.3 6.0 -4.1 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.317 94.8 -20.3 87.8-166.6 4.8 4.7 -3.1 41 41 A R + 0 0 227 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.388 54.7 177.8 -78.1 155.8 1.8 6.1 -1.4 42 42 A W E -I 59 0B 108 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.975 13.2-158.7-149.5 163.6 1.7 9.0 0.9 43 43 A K E -I 58 0B 111 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.981 31.1 -99.1-140.3 153.7 -0.8 11.0 3.0 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.377 40.9 174.3 -75.7 151.3 -0.7 14.5 4.4 45 45 A K E -I 56 0B 76 11,-2.2 11,-3.0 -2,-0.1 2,-0.4 -0.985 24.8-136.8-149.5 151.3 0.2 15.2 8.0 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.973 21.2-175.2-111.3 131.2 0.8 18.2 10.3 47 47 A I E -I 54 0B 18 7,-2.3 7,-2.6 -2,-0.4 2,-0.3 -0.945 8.4-154.9-123.4 147.8 3.7 18.2 12.7 48 48 A G E +I 53 0B 39 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.910 25.0 132.4-130.2 154.8 4.5 20.9 15.3 49 49 A G E > -I 52 0B 20 3,-2.1 3,-2.2 -2,-0.3 2,-0.2 -0.723 66.6 -18.6-159.9-154.5 7.4 22.3 17.3 50 50 A I T 3 S+ 0 0 19 1,-0.3 101,-2.2 -2,-0.2 102,-0.6 -0.467 133.3 29.0 -68.1 137.0 8.9 25.5 18.2 51 51 A G T 3 S- 0 0 32 128,-0.4 -1,-0.3 100,-0.2 2,-0.2 0.321 121.5 -95.2 90.8 -12.5 7.6 28.0 15.7 52 52 A G E < -I 49 0B 30 -3,-2.2 -3,-2.1 100,-0.1 2,-0.3 -0.693 64.3 -22.6 103.8-158.9 4.2 26.0 15.2 53 53 A F E -I 48 0B 139 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.682 43.0-167.6-101.5 150.7 3.1 23.4 12.7 54 54 A V E -I 47 0B 21 -7,-2.6 -7,-2.3 -2,-0.3 2,-0.4 -0.971 25.2-117.5-131.1 150.7 4.1 22.5 9.2 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.701 39.1 172.4 -88.3 132.3 2.5 20.3 6.6 56 56 A V E -I 45 0B 4 -11,-3.0 -11,-2.2 -2,-0.4 2,-0.5 -0.861 33.6-114.4-131.5 166.0 4.4 17.2 5.5 57 57 A R E -IJ 44 77B 100 20,-2.5 20,-2.3 -2,-0.3 2,-0.6 -0.929 28.0-143.1-100.4 131.5 3.9 14.1 3.4 58 58 A Q E -IJ 43 76B 25 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.5 -0.873 17.7-176.0 -99.1 116.0 3.9 10.8 5.3 59 59 A Y E -IJ 42 75B 5 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.941 12.0-153.0-109.5 128.5 5.5 7.9 3.5 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.638 66.7 22.6-100.7 158.3 5.4 4.5 5.2 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.906 76.5 160.1 58.7 51.0 7.8 1.5 4.9 62 62 A I E - J 0 73B 17 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.875 34.6-135.4-105.7 130.6 10.8 3.5 3.7 63 63 A I E + J 0 72B 107 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.658 26.6 177.7 -86.7 135.0 14.3 2.0 4.1 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.5 -2,-0.4 2,-0.5 -0.985 23.7-145.7-133.8 146.5 17.0 4.3 5.4 65 65 A E E -EJ 14 70B 82 -51,-2.2 -51,-2.3 -2,-0.4 2,-0.6 -0.979 19.2-167.5-111.1 122.2 20.7 3.6 6.1 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.2 -2,-0.5 -53,-0.2 -0.952 71.2 -28.3-118.9 112.2 21.8 5.7 9.1 67 67 A A T 3 S- 0 0 42 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.878 129.7 -45.9 49.3 40.9 25.5 5.9 9.7 68 68 A G T 3 S+ 0 0 67 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.318 116.6 112.6 90.3 -6.7 25.8 2.4 8.1 69 69 A H E < - J 0 66B 70 -3,-2.2 -3,-2.8 2,-0.0 2,-0.2 -0.906 59.9-137.0-109.7 121.6 22.8 0.8 10.0 70 70 A K E + J 0 65B 158 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.507 30.7 161.0 -79.8 144.4 19.7 -0.2 8.0 71 71 A A E - J 0 64B 10 -7,-2.5 -7,-2.7 -2,-0.2 2,-0.4 -0.975 24.7-144.0-152.1 163.6 16.2 0.5 9.3 72 72 A I E + J 0 63B 79 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.992 40.3 103.4-132.9 142.2 12.7 0.8 7.9 73 73 A G E - 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