==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-AUG-03 1Q9P . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.ISHIMA,D.A.TORCHIA,S.M.LYNCH,A.M.GRONENBORN,J.M.LOUIS . 95 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7626.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 48 50.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 27.4 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 . 2 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 6 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 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 1 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 . 1 1 0 1 1 0 0 1 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 0 0 0 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 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 0 121 0, 0.0 3,-1.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 18.8 48.1 6.9 -11.8 2 2 A Q T 3 + 0 0 190 1,-0.3 0, 0.0 3,-0.1 0, 0.0 0.832 360.0 71.4 -60.0 -31.9 48.5 5.5 -8.3 3 3 A I T 3 S+ 0 0 162 1,-0.1 2,-0.4 2,-0.0 -1,-0.3 0.880 107.9 35.5 -51.7 -39.5 47.4 2.2 -9.7 4 4 A T S < S- 0 0 100 -3,-1.1 2,-0.5 3,-0.0 -1,-0.1 -0.956 82.1-138.0-120.8 135.8 50.8 2.0 -11.5 5 5 A L - 0 0 129 -2,-0.4 -3,-0.1 1,-0.2 -2,-0.0 -0.804 3.7-149.3 -95.3 126.7 54.0 3.3 -10.1 6 6 A W - 0 0 224 -2,-0.5 -1,-0.2 -5,-0.1 -4,-0.0 0.884 34.6-168.2 -58.0 -38.9 56.3 5.2 -12.4 7 7 A K - 0 0 141 -3,-0.1 3,-0.1 2,-0.0 -3,-0.0 0.583 32.6 -72.4 55.9 140.6 59.3 3.9 -10.5 8 8 A R S S- 0 0 185 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.193 73.1 -69.3 -59.2 154.0 62.7 5.4 -11.1 9 9 A P - 0 0 127 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.036 61.0 -99.2 -42.4 151.5 64.5 4.4 -14.4 10 10 A L - 0 0 111 -3,-0.1 2,-0.4 1,-0.1 13,-0.1 0.246 41.3-102.8 -59.8-166.5 65.6 0.8 -14.7 11 11 A V - 0 0 72 11,-0.3 11,-0.8 2,-0.0 2,-0.3 -0.968 30.5-169.7-129.3 144.6 69.2 -0.3 -14.1 12 12 A T E -A 21 0A 79 -2,-0.4 55,-0.4 9,-0.2 2,-0.3 -0.889 9.5-143.6-129.7 160.8 72.0 -1.2 -16.5 13 13 A I E -A 20 0A 22 7,-1.7 7,-1.8 -2,-0.3 2,-0.5 -0.866 9.1-137.0-123.4 157.9 75.5 -2.7 -16.2 14 14 A K E -AB 19 65A 89 51,-1.9 51,-1.6 -2,-0.3 2,-0.6 -0.952 17.5-179.0-120.5 117.3 78.8 -2.1 -18.0 15 15 A I E > S-A 18 0A 15 3,-1.7 3,-0.7 -2,-0.5 49,-0.1 -0.891 79.9 -22.1-117.2 101.6 80.9 -5.0 -19.1 16 16 A G T 3 S- 0 0 82 -2,-0.6 -1,-0.1 1,-0.2 3,-0.1 0.668 127.3 -53.1 75.9 15.4 84.2 -4.0 -20.8 17 17 A G T 3 S+ 0 0 63 1,-0.4 2,-0.4 48,-0.1 -1,-0.2 0.502 109.8 129.2 94.8 6.8 82.6 -0.6 -21.6 18 18 A Q E < -A 15 0A 98 -3,-0.7 -3,-1.7 1,-0.0 2,-0.5 -0.770 57.5-128.0 -97.8 140.3 79.5 -2.3 -23.3 19 19 A L E +A 14 0A 132 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.748 35.3 170.0 -90.0 127.4 76.0 -1.3 -22.3 20 20 A K E -A 13 0A 33 -7,-1.8 -7,-1.7 -2,-0.5 2,-0.4 -0.950 28.0-131.8-135.4 156.2 73.7 -4.2 -21.3 21 21 A E E +A 12 0A 119 -2,-0.3 62,-0.6 -9,-0.2 2,-0.3 -0.900 31.4 166.3-110.2 134.7 70.3 -4.6 -19.8 22 22 A A E -c 83 0A 3 -11,-0.8 2,-0.3 -2,-0.4 -11,-0.3 -0.996 26.7-134.4-147.6 151.9 69.6 -7.0 -16.9 23 23 A L E -c 84 0A 106 60,-1.8 62,-2.0 -2,-0.3 2,-0.3 -0.810 24.9-119.8-107.0 147.3 67.0 -7.7 -14.3 24 24 A L E +c 85 0A 105 -2,-0.3 2,-0.3 60,-0.2 62,-0.1 -0.675 28.2 179.5 -87.7 137.7 67.6 -8.4 -10.6 25 25 A D > - 0 0 65 60,-1.9 3,-2.0 -2,-0.3 62,-0.2 -0.789 15.3-176.8-141.6 94.9 66.6 -11.7 -9.1 26 26 A T T 3 S+ 0 0 92 -2,-0.3 61,-0.3 1,-0.3 -1,-0.1 0.729 86.4 67.1 -61.6 -21.0 67.2 -12.3 -5.5 27 27 A G T 3 S+ 0 0 63 59,-0.1 2,-0.7 -3,-0.1 -1,-0.3 0.690 84.7 84.9 -73.0 -18.4 65.9 -15.9 -6.0 28 28 A A < - 0 0 21 -3,-2.0 59,-2.4 57,-0.3 60,-0.3 -0.774 60.9-165.7 -90.9 117.2 68.9 -16.6 -8.2 29 29 A D S S+ 0 0 92 -2,-0.7 59,-1.0 57,-0.3 2,-0.2 0.853 76.4 29.2 -66.8 -35.9 71.9 -17.8 -6.2 30 30 A D S S- 0 0 89 57,-0.1 2,-0.4 56,-0.1 57,-0.1 -0.566 85.2-107.5-116.6-178.2 74.2 -17.3 -9.2 31 31 A T - 0 0 10 43,-0.2 45,-0.7 -2,-0.2 2,-0.4 -0.944 27.3-171.1-117.2 134.2 74.3 -15.0 -12.3 32 32 A V E -dE 76 84A 48 52,-1.5 52,-2.5 -2,-0.4 2,-0.4 -0.978 4.2-160.9-126.3 136.2 73.7 -16.1 -15.8 33 33 A I E -dE 77 83A 24 43,-1.5 45,-2.5 -2,-0.4 47,-0.2 -0.945 29.8-102.4-119.3 137.1 74.2 -14.2 -19.0 34 34 A E - 0 0 63 48,-0.7 -1,-0.1 -2,-0.4 48,-0.1 -0.035 60.0 -73.0 -48.5 154.7 72.6 -14.9 -22.5 35 35 A E S S+ 0 0 92 45,-0.3 2,-0.3 42,-0.1 -1,-0.1 -0.238 75.1 139.7 -54.2 136.7 74.9 -16.6 -25.0 36 36 A M - 0 0 65 -3,-0.1 2,-0.4 2,-0.0 -3,-0.0 -0.973 49.8 -98.2-168.7 169.0 77.6 -14.2 -26.3 37 37 A S + 0 0 106 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.845 37.9 173.5-104.9 138.8 81.2 -14.0 -27.3 38 38 A L - 0 0 45 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.992 32.2-107.2-142.0 148.6 83.9 -12.6 -25.0 39 39 A P S S+ 0 0 120 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.414 77.3 44.7 -73.7 149.3 87.7 -12.3 -25.1 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 2,-0.0 22,-0.0 -0.322 97.6 -37.5 106.0 168.8 89.8 -14.5 -22.8 41 41 A R - 0 0 183 -2,-0.1 2,-0.3 20,-0.1 19,-0.2 -0.285 56.9-170.5 -65.6 150.1 89.9 -18.2 -21.9 42 42 A W - 0 0 136 17,-0.1 17,-0.2 18,-0.1 -2,-0.0 -0.896 9.4-148.4-137.4 165.4 86.5 -20.1 -21.4 43 43 A K E -F 58 0A 104 15,-1.7 15,-2.1 -2,-0.3 2,-0.2 -0.998 21.7-112.8-140.0 144.1 85.4 -23.4 -20.1 44 44 A P E -F 57 0A 79 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.539 34.1-171.8 -76.1 135.6 82.5 -25.8 -20.9 45 45 A K E -F 56 0A 69 11,-4.2 11,-4.0 -2,-0.2 2,-0.4 -0.978 8.0-158.6-131.2 143.2 79.9 -26.3 -18.2 46 46 A M E -F 55 0A 138 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.932 2.6-158.3-121.8 145.6 76.9 -28.7 -18.0 47 47 A I E +F 54 0A 89 7,-2.0 7,-1.2 -2,-0.4 -2,-0.0 -0.981 28.2 137.1-126.1 133.6 73.8 -28.5 -15.9 48 48 A G + 0 0 37 -2,-0.4 2,-0.2 5,-0.2 4,-0.1 0.225 18.3 117.0-132.7-103.1 71.5 -31.3 -14.9 49 49 A G S S- 0 0 83 2,-0.1 2,-0.5 1,-0.0 3,-0.2 -0.423 89.7 -15.8 63.7-126.4 69.9 -31.9 -11.5 50 50 A I S S+ 0 0 177 -2,-0.2 3,-0.1 1,-0.2 -1,-0.0 -0.956 137.0 1.2-117.7 123.6 66.1 -31.8 -11.8 51 51 A G S S+ 0 0 90 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.710 112.8 100.7 77.7 20.5 64.5 -30.3 -14.9 52 52 A G + 0 0 33 -3,-0.2 -1,-0.3 -4,-0.1 -4,-0.1 -0.943 22.5 139.5-136.8 159.3 67.9 -29.6 -16.4 53 53 A F + 0 0 191 -2,-0.3 2,-0.3 -3,-0.1 -5,-0.2 0.107 37.4 125.1 168.3 54.1 70.2 -31.1 -19.0 54 54 A I E -F 47 0A 91 -7,-1.2 -7,-2.0 -6,-0.0 2,-0.5 -0.956 54.1-121.9-130.3 149.2 71.8 -28.4 -21.2 55 55 A K E +F 46 0A 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.764 37.5 168.4 -91.6 127.9 75.4 -27.5 -22.1 56 56 A V E -F 45 0A 25 -11,-4.0 -11,-4.2 -2,-0.5 2,-0.3 -0.858 25.6-128.8-132.4 167.6 76.6 -24.0 -21.2 57 57 A R E -FG 44 77A 57 20,-1.2 20,-1.9 -2,-0.3 2,-0.3 -0.850 21.5-169.0-118.9 154.1 79.9 -22.1 -21.0 58 58 A Q E -FG 43 76A 36 -15,-2.1 -15,-1.7 -2,-0.3 2,-0.4 -0.966 16.2-138.9-141.9 159.5 81.3 -20.0 -18.2 59 59 A Y E - G 0 75A 3 16,-1.4 16,-2.8 -2,-0.3 3,-0.2 -0.962 9.9-175.6-120.5 132.8 84.1 -17.5 -17.4 60 60 A D E S+ 0 0 60 -2,-0.4 14,-0.1 -19,-0.2 -1,-0.1 0.286 78.2 48.2-110.1 9.6 86.1 -17.6 -14.2 61 61 A Q E S+ 0 0 149 -20,-0.2 2,-0.3 14,-0.1 -1,-0.2 -0.199 77.3 121.0-144.6 51.5 88.3 -14.5 -14.6 62 62 A I E - G 0 73A 31 11,-0.9 11,-1.8 -3,-0.2 2,-0.4 -0.835 49.4-135.6-116.8 155.0 86.1 -11.5 -15.7 63 63 A I E - G 0 72A 77 -2,-0.3 2,-0.4 9,-0.2 9,-0.3 -0.902 14.8-159.3-111.2 135.4 85.5 -8.1 -14.2 64 64 A I E - G 0 71A 14 7,-3.7 7,-1.0 -2,-0.4 2,-0.6 -0.935 6.9-146.9-116.4 136.1 82.1 -6.5 -13.9 65 65 A E E +BG 14 70A 73 -51,-1.6 -51,-1.9 -2,-0.4 2,-0.4 -0.887 20.7 175.6-104.6 122.4 81.3 -2.8 -13.4 66 66 A I E > - G 0 69A 30 3,-3.0 3,-2.3 -2,-0.6 -53,-0.1 -0.988 67.8 -18.3-129.4 127.9 78.3 -1.9 -11.4 67 67 A A T 3 S- 0 0 83 -2,-0.4 -1,-0.1 -55,-0.4 3,-0.1 0.876 129.1 -51.4 46.4 44.0 77.2 1.6 -10.4 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.676 116.1 122.8 70.0 17.0 80.8 2.8 -11.1 69 69 A H E < - G 0 66A 125 -3,-2.3 -3,-3.0 2,-0.0 -1,-0.2 -0.928 57.6-132.9-116.1 136.9 82.1 0.0 -8.9 70 70 A K E + G 0 65A 177 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.585 27.0 174.5 -85.4 147.1 84.6 -2.7 -10.0 71 71 A A E - G 0 64A 14 -7,-1.0 -7,-3.7 -2,-0.2 2,-0.4 -0.970 15.0-158.9-154.3 135.5 84.0 -6.3 -9.2 72 72 A I E + G 0 63A 125 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.2 -0.966 36.5 107.2-121.4 130.4 85.8 -9.6 -10.1 73 73 A G E - G 0 62A 27 -11,-1.8 -11,-0.9 -2,-0.4 2,-0.2 -0.980 67.2 -51.6-177.4 179.6 84.3 -13.0 -10.0 74 74 A T E - 0 0 67 -2,-0.3 2,-0.5 -13,-0.1 -14,-0.2 -0.510 43.4-166.9 -73.3 135.7 82.9 -16.0 -11.9 75 75 A V E - G 0 59A 5 -16,-2.8 -16,-1.4 -2,-0.2 -14,-0.1 -0.859 10.6-147.8-129.7 96.9 80.3 -15.2 -14.4 76 76 A L E -dG 32 58A 29 -45,-0.7 -43,-1.5 -2,-0.5 2,-0.5 -0.384 11.2-153.4 -65.1 136.7 78.3 -18.1 -15.8 77 77 A V E +dG 33 57A 4 -20,-1.9 -20,-1.2 -45,-0.2 -43,-0.2 -0.954 23.0 157.5-117.6 128.3 77.2 -17.8 -19.4 78 78 A G - 0 0 3 -45,-2.5 -22,-0.1 -2,-0.5 -23,-0.0 -0.839 54.7 -96.1-139.1 174.8 74.1 -19.6 -20.8 79 79 A P + 0 0 74 0, 0.0 -45,-0.2 0, 0.0 -23,-0.0 0.186 69.8 143.0 -79.8 17.4 71.5 -19.4 -23.6 80 80 A T - 0 0 42 -47,-0.2 -45,-0.3 1,-0.1 -2,-0.1 -0.241 66.1-107.1 -58.9 147.7 69.1 -17.6 -21.3 81 81 A P S S- 0 0 112 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.904 89.8 -22.1 -39.8 -62.5 67.0 -14.9 -23.0 82 82 A V S S- 0 0 69 -48,-0.1 -48,-0.7 -50,-0.1 2,-0.4 -0.212 92.8 -55.2-126.9-142.7 68.8 -12.0 -21.4 83 83 A N E -cE 22 33A 10 -62,-0.6 -60,-1.8 -50,-0.2 2,-0.4 -0.921 42.2-170.9-113.7 135.7 71.0 -11.4 -18.3 84 84 A I E -cE 23 32A 50 -52,-2.5 -52,-1.5 -2,-0.4 2,-0.4 -0.981 12.1-144.7-126.7 135.3 69.9 -12.2 -14.7 85 85 A I E -c 24 0A 15 -62,-2.0 -60,-1.9 -2,-0.4 -57,-0.3 -0.836 15.6-164.0-102.9 135.3 71.7 -11.2 -11.5 86 86 A G >> - 0 0 1 -2,-0.4 4,-1.9 -62,-0.1 3,-1.2 -0.425 43.8 -83.1-105.3-178.4 71.8 -13.5 -8.5 87 87 A R H 3> S+ 0 0 120 -59,-2.4 4,-2.7 -61,-0.3 5,-0.4 0.740 117.2 77.9 -56.8 -24.7 72.7 -12.9 -4.8 88 88 A N H 34 S+ 0 0 78 -59,-1.0 4,-0.5 -60,-0.3 -1,-0.3 0.911 109.3 24.3 -53.2 -45.8 76.4 -13.4 -5.8 89 89 A L H <> S+ 0 0 8 -3,-1.2 4,-1.5 2,-0.2 -2,-0.2 0.852 118.2 60.7 -87.7 -40.0 76.5 -9.9 -7.2 90 90 A L H < S+ 0 0 72 -4,-1.9 4,-0.5 1,-0.2 3,-0.3 0.905 113.1 38.5 -54.5 -44.1 73.7 -8.3 -5.2 91 91 A T T >< S+ 0 0 90 -4,-2.7 3,-0.6 1,-0.2 -1,-0.2 0.751 103.7 71.8 -78.3 -24.5 75.5 -9.1 -1.9 92 92 A Q T 34 S+ 0 0 83 -4,-0.5 -1,-0.2 -5,-0.4 -2,-0.2 0.867 93.5 55.5 -58.5 -36.1 78.9 -8.2 -3.5 93 93 A I T 3< S- 0 0 104 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.823 101.2-156.6 -65.7 -31.0 77.8 -4.6 -3.4 94 94 A G < 0 0 48 -3,-0.6 -1,-0.2 -4,-0.5 -2,-0.1 -0.363 360.0 360.0 84.4-167.3 77.2 -4.9 0.3 95 95 A A 0 0 173 -2,-0.1 -3,-0.0 -3,-0.1 0, 0.0 0.636 360.0 360.0-103.0 360.0 75.0 -2.7 2.4