==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-DEC-96 7UPJ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR K.D.WATENPAUGH,M.N.JANAKIRAMAN . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10311.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 120 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 8.1 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 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 0 0 PARALLEL BRIDGES PER LADDER . 3 2 2 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 0 126 0, 0.0 198,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 154.9 31.1 41.0 3.8 2 2 A Q - 0 0 129 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.944 360.0-159.0-149.3 129.5 30.7 38.0 1.5 3 3 A I B -A 197 0A 48 194,-2.2 194,-2.0 -2,-0.3 2,-0.2 -0.931 6.7-150.5-115.7 129.7 29.9 34.4 2.6 4 4 A T - 0 0 66 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.592 14.7-133.7 -88.8 163.8 30.6 31.3 0.4 5 5 A L S S+ 0 0 3 190,-0.4 186,-0.2 -2,-0.2 185,-0.1 -0.022 71.3 112.4-112.2 34.3 28.5 28.2 0.8 6 6 A W S S+ 0 0 178 2,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.783 91.2 22.9 -70.8 -29.5 31.2 25.5 0.9 7 7 A Q S S- 0 0 135 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.800 110.3 -69.6-126.7 172.3 30.1 24.9 4.5 8 8 A R - 0 0 135 -2,-0.3 2,-1.5 1,-0.1 119,-0.1 -0.335 48.1-119.7 -62.4 141.3 26.9 25.7 6.4 9 9 A P + 0 0 5 0, 0.0 15,-2.3 0, 0.0 2,-0.3 -0.576 46.7 168.9 -89.1 81.7 26.3 29.4 7.0 10 10 A L E +D 23 0B 90 -2,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.686 7.0 176.7 -91.2 142.5 26.3 29.6 10.8 11 11 A V E -D 22 0B 11 11,-2.6 11,-2.8 -2,-0.3 2,-0.4 -0.897 29.4-113.9-139.1 165.0 26.4 32.9 12.8 12 12 A T E -D 21 0B 65 -2,-0.3 55,-1.1 9,-0.2 2,-0.3 -0.871 34.0-174.9-104.4 136.3 26.2 33.9 16.4 13 13 A I E -DE 20 66B 4 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.914 17.8-141.0-127.6 158.9 23.2 36.0 17.6 14 14 A K E +DE 19 65B 86 51,-2.3 51,-1.8 -2,-0.3 2,-0.4 -0.971 28.4 159.5-125.5 118.2 22.3 37.7 20.8 15 15 A I E > +D 18 0B 2 3,-2.0 3,-1.4 -2,-0.5 49,-0.1 -1.000 68.9 0.1-139.4 135.7 18.7 37.6 22.1 16 16 A G T 3 S- 0 0 56 47,-0.4 -1,-0.1 -2,-0.4 3,-0.1 0.834 127.8 -62.9 57.9 30.5 17.3 38.2 25.6 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.840 113.6 116.4 64.2 29.8 20.9 38.7 26.7 18 18 A Q E < -D 15 0B 104 -3,-1.4 -3,-2.0 2,-0.0 2,-0.3 -0.993 63.7-125.8-130.5 137.1 21.8 35.1 25.8 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.627 35.1 169.7 -81.5 143.1 24.3 34.0 23.1 20 20 A K E -D 13 0B 46 -7,-2.3 -7,-3.0 -2,-0.3 2,-0.4 -0.967 29.4-130.5-147.9 158.1 23.1 31.5 20.4 21 21 A E E +D 12 0B 113 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.942 32.5 179.2-111.5 140.1 24.2 30.0 17.1 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.5 -0.954 27.8-119.1-142.3 162.5 21.9 30.1 14.1 23 23 A L E -Df 10 84B 8 60,-2.4 62,-2.5 -2,-0.3 2,-0.7 -0.847 25.1-130.2-104.1 127.2 21.6 29.1 10.4 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.5 -2,-0.5 62,-0.1 -0.678 32.4-174.8 -77.4 113.9 21.0 31.8 7.8 25 25 A D > - 0 0 18 60,-2.4 3,-1.1 -2,-0.7 62,-0.3 -0.872 24.1-177.1-122.6 108.1 18.1 30.5 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.5 98,-0.1 1,-0.3 -1,-0.1 0.627 86.0 61.2 -72.7 -14.4 16.8 32.2 2.6 27 27 A G T 3 S+ 0 0 16 96,-0.1 2,-0.4 81,-0.1 -1,-0.3 0.645 86.1 85.8 -87.2 -20.3 14.0 29.7 2.2 28 28 A A < - 0 0 20 -3,-1.1 59,-2.8 57,-0.2 60,-0.2 -0.723 61.1-156.3 -87.1 131.1 12.3 30.4 5.6 29 29 A D S S+ 0 0 60 -2,-0.4 59,-1.6 57,-0.2 2,-0.2 0.950 78.6 24.4 -66.2 -50.0 9.7 33.2 5.8 30 30 A D S S- 0 0 40 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.618 86.6 -98.1-114.7 173.1 10.2 33.7 9.5 31 31 A T E -g 75 0B 3 43,-0.5 45,-2.5 -2,-0.2 2,-0.4 -0.768 36.3-168.1 -90.7 130.6 12.8 33.2 12.3 32 32 A V E -gH 76 84B 7 52,-1.4 52,-2.7 -2,-0.4 2,-0.3 -0.988 4.3-172.9-126.3 125.5 12.3 30.0 14.3 33 33 A L E -g 77 0B 3 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.825 28.9 -98.1-118.8 151.4 14.1 29.3 17.6 34 34 A E E -g 78 0B 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.346 67.2 -62.5 -63.8 149.7 14.4 26.3 20.0 35 35 A E S S+ 0 0 116 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 0.037 80.1 137.6 -36.3 113.0 12.3 26.2 23.1 36 36 A M - 0 0 21 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.945 52.0 -95.4-153.6 169.6 13.3 29.2 25.3 37 37 A S + 0 0 107 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.813 37.6 175.7-100.1 137.9 11.5 31.8 27.5 38 38 A L - 0 0 16 -2,-0.4 2,-0.2 2,-0.1 39,-0.0 -0.962 30.1-109.7-136.9 151.3 10.7 35.3 26.3 39 39 A P S S+ 0 0 111 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.575 72.5 34.8 -82.2 142.1 8.8 38.3 27.8 40 40 A G S S- 0 0 63 -2,-0.2 2,-0.2 19,-0.1 -2,-0.1 -0.677 90.3 -48.5 119.2-174.3 5.4 39.4 26.5 41 41 A R - 0 0 231 -2,-0.2 19,-0.4 19,-0.1 2,-0.3 -0.642 52.2-168.3 -97.3 156.6 2.2 38.0 25.1 42 42 A W - 0 0 112 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.978 15.7-138.0-145.8 156.7 2.2 35.5 22.2 43 43 A K E -I 58 0B 88 15,-1.4 15,-2.6 -2,-0.3 2,-0.1 -0.951 25.6-119.8-118.7 137.0 -0.2 33.9 19.8 44 44 A P E +I 57 0B 91 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.450 40.4 165.0 -74.1 150.6 -0.2 30.1 18.8 45 45 A K E -I 56 0B 83 11,-1.5 11,-1.8 -2,-0.1 2,-0.4 -0.932 31.4-126.6-155.1 170.2 0.3 29.2 15.1 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.998 21.8-175.4-128.7 130.0 1.2 26.3 12.9 47 47 A I E -I 54 0B 30 7,-2.1 7,-2.3 -2,-0.4 2,-0.3 -0.992 9.0-156.2-127.5 139.1 4.1 26.3 10.4 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.729 23.9 136.6-114.2 161.0 4.9 23.6 7.9 49 49 A G E > -I 52 0B 23 3,-1.9 3,-1.7 -2,-0.3 2,-0.3 -0.790 62.4 -9.0-165.7-151.9 7.9 22.4 6.0 50 50 A I T 3 S+ 0 0 35 1,-0.3 101,-1.8 -2,-0.2 102,-0.3 -0.485 132.1 13.0 -64.7 118.0 9.8 19.2 5.0 51 51 A G T 3 S- 0 0 31 128,-0.5 2,-0.3 -2,-0.3 -1,-0.3 0.338 123.0 -65.3 99.4 -7.7 8.1 16.5 7.0 52 52 A G E < -I 49 0B 27 -3,-1.7 -3,-1.9 100,-0.1 2,-0.3 -0.826 68.1 -40.5 130.1-168.0 5.0 18.2 8.3 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.711 38.7-162.9-104.5 150.8 3.7 21.0 10.6 54 54 A I E -I 47 0B 19 -7,-2.3 -7,-2.1 -2,-0.3 2,-0.4 -0.966 20.8-122.9-130.1 148.2 4.9 22.1 14.1 55 55 A K E +I 46 0B 114 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.762 37.6 173.5 -92.1 135.4 3.1 24.2 16.7 56 56 A V E -I 45 0B 0 -11,-1.8 -11,-1.5 -2,-0.4 2,-0.6 -0.846 32.8-118.1-136.5 169.5 4.9 27.4 17.8 57 57 A R E -IJ 44 77B 40 20,-2.2 20,-2.1 -2,-0.3 2,-0.6 -0.958 28.8-145.8-114.9 120.2 4.5 30.5 20.0 58 58 A Q E -IJ 43 76B 40 -15,-2.6 -15,-1.4 -2,-0.6 2,-0.4 -0.732 15.3-175.2 -91.0 118.8 4.7 33.8 18.1 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.3 -2,-0.6 2,-0.3 -0.891 15.3-142.4-109.5 143.4 6.2 37.0 19.8 60 60 A D E + 0 0 67 -19,-0.4 14,-0.2 -2,-0.4 -19,-0.1 -0.758 68.0 10.5-109.2 148.5 6.2 40.3 18.0 61 61 A Q E S+ 0 0 159 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.978 72.9 166.8 53.8 69.8 8.8 43.1 18.0 62 62 A I E - J 0 73B 23 11,-2.1 11,-1.1 -3,-0.2 2,-0.4 -0.910 32.9-127.6-109.3 141.6 11.7 41.3 19.6 63 63 A L E + J 0 72B 100 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.755 31.1 179.6 -92.4 139.0 15.1 43.0 19.4 64 64 A I E - J 0 71B 6 7,-2.7 7,-1.1 -2,-0.4 2,-0.6 -0.999 23.5-146.7-141.9 141.1 18.0 40.9 18.0 65 65 A E E -EJ 14 70B 65 -51,-1.8 -51,-2.3 -2,-0.4 2,-0.5 -0.922 20.0-178.0-105.2 121.3 21.7 41.5 17.4 66 66 A I E > -EJ 13 69B 6 3,-2.8 3,-1.2 -2,-0.6 -53,-0.2 -0.936 68.9 -31.3-126.8 107.3 23.0 39.5 14.4 67 67 A C T 3 S- 0 0 64 -55,-1.1 -1,-0.1 -2,-0.5 -54,-0.1 0.943 129.2 -39.1 48.5 54.0 26.7 39.8 13.5 68 68 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.398 117.6 106.5 83.0 -2.7 26.9 43.4 14.8 69 69 A H E < - J 0 66B 73 -3,-1.2 -3,-2.8 2,-0.0 2,-0.2 -0.921 60.3-138.3-115.7 138.6 23.6 44.6 13.6 70 70 A K E + J 0 65B 120 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.565 28.9 169.8 -81.4 154.4 20.4 45.4 15.5 71 71 A A E - J 0 64B 8 -7,-1.1 -7,-2.7 -2,-0.2 2,-0.3 -0.955 20.2-149.3-160.4 155.2 17.1 44.3 14.0 72 72 A I E + J 0 63B 87 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.959 38.3 104.1-131.8 147.3 13.4 44.1 15.2 73 73 A G E - J 0 62B 14 -11,-1.1 -11,-2.1 -2,-0.3 2,-0.1 -0.945 62.6 -42.2 163.6 178.5 10.8 41.6 14.1 74 74 A T E - 0 0 36 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.402 43.4-164.5 -70.8 145.7 8.6 38.5 14.8 75 75 A V E -gJ 31 59B 1 -16,-2.3 -16,-2.6 -2,-0.1 2,-0.5 -1.000 7.6-151.4-137.2 129.3 10.1 35.4 16.4 76 76 A L E -gJ 32 58B 2 -45,-2.5 -43,-2.8 -2,-0.4 2,-0.5 -0.903 10.9-160.4-104.8 125.8 8.6 31.9 16.5 77 77 A V E +gJ 33 57B 1 -20,-2.1 -20,-2.2 -2,-0.5 -43,-0.2 -0.926 36.9 99.4-109.1 125.1 9.5 29.6 19.5 78 78 A G E S-g 34 0B 1 -45,-2.4 2,-1.7 -2,-0.5 -43,-0.6 -0.966 77.2 -44.9-175.9-170.3 9.0 25.8 19.2 79 79 A P + 0 0 85 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.342 66.5 149.6 -78.1 56.8 10.5 22.3 18.6 80 80 A T - 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