==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PEPTIDE 14-SEP-10 3OUA . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.LIU,Y.WANG,J.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 204 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 34.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.5 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 2.9 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 . 1 0.5 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 . 32 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 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 RESIDUES PER ALPHA HELIX . 1 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 . 4 1 3 0 0 4 0 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 73 0, 0.0 197,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 162.5 4.0 -34.4 7.0 2 2 A Q E -A 197 0A 131 195,-0.2 2,-0.6 193,-0.0 195,-0.2 -0.987 360.0-161.6-106.3 122.8 3.6 -34.2 3.3 3 3 A I E -A 196 0A 32 193,-3.0 193,-2.3 -2,-0.5 2,-0.1 -0.918 4.0-151.6-113.0 116.8 0.2 -32.7 2.5 4 4 A T - 0 0 75 -2,-0.6 3,-0.4 191,-0.2 191,-0.1 -0.461 15.1-131.9 -82.9 161.7 -1.3 -33.1 -0.9 5 5 A L S S+ 0 0 1 189,-0.5 185,-0.2 1,-0.2 184,-0.1 0.145 74.5 107.5-111.7 25.7 -3.7 -30.4 -2.1 6 6 A W S S+ 0 0 158 183,-0.1 2,-0.2 184,-0.1 -1,-0.2 0.812 92.1 30.1 -65.9 -31.3 -6.7 -32.4 -3.4 7 7 A Q S S- 0 0 151 -3,-0.4 0, 0.0 179,-0.0 0, 0.0 -0.752 111.3 -76.2-116.3 169.0 -8.6 -31.1 -0.3 8 8 A R - 0 0 106 -2,-0.2 2,-2.1 1,-0.1 118,-0.1 -0.511 48.3-118.3 -67.1 133.5 -8.2 -27.9 1.7 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.494 49.0 167.2 -78.6 73.2 -5.0 -28.1 3.9 10 10 A I E +D 23 0B 82 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.755 8.8 179.8 -92.6 130.1 -6.8 -27.8 7.3 11 11 A V E -D 22 0B 13 11,-2.9 11,-2.4 -2,-0.4 2,-0.3 -0.866 30.3-104.1-129.8 157.7 -4.7 -28.7 10.3 12 12 A T E -D 21 0B 76 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.695 38.6-176.3 -79.7 137.6 -5.1 -28.9 14.1 13 13 A I E -DE 20 66B 1 7,-2.5 7,-2.8 -2,-0.3 2,-0.5 -0.947 21.8-143.0-131.8 153.6 -3.5 -26.1 16.2 14 14 A K E +DE 19 65B 107 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.989 32.8 161.4-117.4 120.0 -3.2 -25.4 19.9 15 15 A I E > -DE 18 64B 3 3,-2.3 3,-2.3 -2,-0.5 22,-0.1 -0.997 61.7 -7.9-143.7 132.6 -3.5 -21.7 20.7 16 16 A G T 3 S- 0 0 41 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.764 128.3 -54.0 55.7 31.6 -4.3 -19.9 24.0 17 17 A G T 3 S+ 0 0 89 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.549 118.8 108.1 78.1 9.9 -5.1 -23.2 25.7 18 18 A Q E < -D 15 0B 82 -3,-2.3 -3,-2.3 0, 0.0 2,-0.4 -0.823 65.7-131.5-118.3 154.7 -7.6 -24.1 23.0 19 19 A L E +D 14 0B 118 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.920 40.2 158.9-101.0 131.7 -7.7 -26.7 20.2 20 20 A K E -D 13 0B 43 -7,-2.8 -7,-2.5 -2,-0.4 2,-0.4 -0.841 35.3-121.1-143.4 172.6 -8.7 -25.3 16.9 21 21 A E E +D 12 0B 122 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.952 30.0 176.0-119.7 147.0 -8.5 -26.0 13.2 22 22 A A E -D 11 0B 2 -11,-2.4 -11,-2.9 -2,-0.4 2,-0.5 -0.987 30.1-111.3-150.5 159.3 -7.0 -23.6 10.6 23 23 A L E -Df 10 84B 6 60,-2.9 62,-3.0 -2,-0.3 2,-0.8 -0.764 24.1-130.9 -96.0 125.4 -6.2 -23.5 6.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.697 36.4-174.5 -74.8 109.6 -2.5 -23.6 5.8 25 25 A N > - 0 0 0 60,-3.0 3,-1.8 -2,-0.8 62,-0.3 -0.866 26.7-178.7-122.9 98.1 -2.7 -20.6 3.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 97,-0.1 0.650 85.9 63.0 -72.0 -12.5 0.3 -19.8 1.3 27 27 A G T 3 S+ 0 0 4 80,-0.1 175,-1.5 95,-0.1 2,-0.5 0.510 89.6 81.6 -83.7 -5.6 -1.7 -16.8 -0.2 28 28 A A B < -K 201 0C 0 -3,-1.8 59,-3.0 173,-0.3 173,-0.3 -0.883 60.0-162.4-107.9 129.7 -2.0 -15.1 3.2 29 29 A D S S+ 0 0 29 171,-3.3 59,-1.4 -2,-0.5 2,-0.2 0.866 76.8 39.3 -74.3 -36.6 0.9 -13.0 4.6 30 30 A D S S- 0 0 56 170,-0.4 2,-0.5 57,-0.2 57,-0.1 -0.697 80.9-114.4-117.8 163.2 -0.5 -13.1 8.1 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.851 31.9-175.1 -98.0 128.7 -2.2 -15.6 10.5 32 32 A V E +gH 76 84B 3 52,-1.6 52,-2.9 -2,-0.5 2,-0.4 -0.988 5.6 172.7-130.8 125.0 -5.8 -14.7 11.5 33 33 A L E -g 77 0B 3 43,-2.6 45,-1.9 -2,-0.4 2,-0.3 -0.976 14.7-151.5-132.6 142.4 -7.8 -16.6 14.0 34 34 A E + 0 0 59 -2,-0.4 3,-0.1 43,-0.2 49,-0.0 -0.739 69.8 29.8-111.0 164.4 -11.2 -15.9 15.6 35 35 A E S S+ 0 0 146 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.900 83.8 128.6 59.9 43.8 -12.7 -16.9 19.0 36 36 A V - 0 0 9 -3,-0.2 2,-0.8 2,-0.0 -1,-0.2 -0.998 47.7-153.4-131.0 139.8 -9.4 -16.9 20.9 37 37 A N - 0 0 129 -2,-0.4 -3,-0.0 -21,-0.2 -22,-0.0 -0.910 21.0-174.9-112.7 100.1 -8.6 -15.1 24.1 38 38 A L - 0 0 11 -2,-0.8 2,-0.1 2,-0.1 -2,-0.0 -0.814 16.5-133.8 -96.9 144.4 -4.9 -14.5 24.2 39 39 A P + 0 0 111 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.316 62.0 34.5 -87.9 172.0 -3.2 -13.0 27.3 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.0 2,-0.1 -0.199 96.1 -15.5 78.9-174.0 -0.6 -10.1 27.2 41 41 A R + 0 0 238 19,-0.1 19,-0.4 18,-0.0 2,-0.3 -0.315 55.1 168.5 -81.5 150.6 -0.2 -7.0 25.0 42 42 A W - 0 0 131 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.942 16.3-157.6-144.8 165.6 -1.8 -6.3 21.7 43 43 A K E -I 58 0B 111 15,-1.5 15,-3.4 -2,-0.3 2,-0.1 -0.983 33.4 -98.3-139.1 150.9 -2.3 -3.4 19.3 44 44 A P E -I 57 0B 84 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.402 38.0-171.9 -65.7 145.9 -4.9 -2.8 16.6 45 45 A K E -I 56 0B 68 11,-2.5 11,-2.8 -2,-0.1 2,-0.5 -0.997 18.2-136.8-137.9 138.8 -4.0 -3.6 13.0 46 46 A L E +I 55 0B 105 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.857 32.2 171.8 -94.9 127.4 -5.9 -2.9 9.8 47 47 A I E +I 54 0B 27 7,-3.1 7,-2.2 -2,-0.5 2,-0.2 -0.666 41.2 30.9-126.0-179.2 -6.0 -5.7 7.3 48 48 A G E -I 53 0B 64 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.534 54.9-161.2 68.2-130.3 -7.8 -6.6 4.1 49 49 A G + 0 0 37 3,-0.7 2,-0.5 1,-0.5 3,-0.2 0.178 51.2 113.2 131.4 -18.2 -8.5 -3.5 2.1 50 50 A I S S- 0 0 150 1,-0.2 -1,-0.5 0, 0.0 0, 0.0 -0.808 97.3 -3.5 -78.9 127.8 -11.1 -4.6 -0.3 51 51 A G S S- 0 0 96 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.2 0.311 139.3 -41.6 75.0 -2.2 -14.5 -2.8 0.5 52 52 A G S S- 0 0 37 -3,-0.2 -3,-0.7 2,-0.0 2,-0.3 -0.923 84.0 -70.3 139.0-166.9 -12.9 -1.1 3.5 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.862 31.7-134.6-118.9 160.2 -10.5 -2.5 6.1 54 54 A V E -I 47 0B 69 -7,-2.2 -7,-3.1 -2,-0.3 2,-0.4 -0.949 18.9-139.6-110.6 136.1 -11.0 -5.0 8.9 55 55 A K E +I 46 0B 148 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.804 28.3 170.4-100.8 130.1 -9.5 -4.1 12.3 56 56 A V E -I 45 0B 5 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.6 -0.861 37.0-105.2-128.0 166.8 -7.9 -7.0 14.3 57 57 A R E -IJ 44 77B 87 20,-2.4 20,-2.7 -2,-0.3 2,-0.6 -0.879 30.7-147.0 -95.6 125.2 -5.8 -7.3 17.4 58 58 A Q E -IJ 43 76B 29 -15,-3.4 -15,-1.5 -2,-0.6 2,-0.5 -0.836 14.8-174.4 -93.9 118.1 -2.2 -8.0 16.7 59 59 A Y E - J 0 75B 6 16,-2.5 16,-2.7 -2,-0.6 3,-0.4 -0.958 15.1-147.2-109.5 123.0 -0.4 -10.1 19.3 60 60 A D E + 0 0 81 -2,-0.5 14,-0.1 -19,-0.4 -19,-0.1 -0.573 69.2 8.2 -90.6 151.6 3.3 -10.5 18.8 61 61 A Q E S+ 0 0 159 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.877 79.0 175.8 51.8 51.9 5.4 -13.6 19.6 62 62 A V E - J 0 73B 13 11,-2.5 11,-1.8 -3,-0.4 2,-0.3 -0.762 31.0-125.0 -88.4 126.7 2.5 -15.8 20.5 63 63 A P E + J 0 72B 97 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.587 41.5 167.1 -71.8 132.7 3.3 -19.4 21.3 64 64 A I E -EJ 15 71B 5 7,-2.4 7,-3.1 -2,-0.3 2,-0.5 -0.996 31.2-142.7-146.6 143.4 1.3 -21.7 19.0 65 65 A E E -EJ 14 70B 43 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.5 -0.932 18.8-171.6-109.1 128.2 1.4 -25.4 18.1 66 66 A I E > S-EJ 13 69B 0 3,-2.5 3,-2.2 -2,-0.5 -53,-0.2 -0.973 71.1 -27.8-128.1 111.7 0.7 -26.2 14.5 67 67 A C T 3 S- 0 0 48 -55,-2.8 -1,-0.1 -2,-0.5 -54,-0.1 0.895 130.2 -43.2 48.9 46.7 0.2 -29.8 13.6 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.318 113.2 116.9 88.9 -8.0 2.6 -30.9 16.4 69 69 A H E < - 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