==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-JUL-11 3T3C . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR P.REZACOVA,M.KOZISEK,J.KONVALINKA,K.G.SASKOVA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9998.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 147 74.2 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 . 40 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 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 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 1 4 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 71 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 152.8 -19.1 -0.8 -5.9 2 2 A Q E -A 198 0A 143 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.981 360.0-167.3-118.9 114.7 -15.8 0.4 -4.3 3 3 A I E -A 197 0A 26 194,-3.0 194,-3.0 -2,-0.5 2,-0.1 -0.906 8.1-147.2-112.5 115.7 -13.0 -1.7 -5.6 4 4 A S E -A 196 0A 60 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.326 7.2-142.6 -74.6 164.4 -9.6 -1.6 -4.0 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.3 1,-0.1 187,-0.1 0.253 76.5 98.2-118.2 12.5 -6.3 -2.0 -5.9 6 6 A W S S+ 0 0 181 185,-0.2 2,-0.3 184,-0.1 -1,-0.1 0.670 99.7 28.7 -70.8 -19.1 -4.2 -4.0 -3.5 7 7 A Q S S- 0 0 150 -3,-0.2 0, 0.0 184,-0.0 0, 0.0 -0.892 114.0 -73.0-130.5 164.8 -5.3 -7.0 -5.6 8 8 A R - 0 0 117 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.352 48.0-119.2 -55.7 130.0 -6.3 -7.2 -9.3 9 9 A P + 0 0 1 0, 0.0 15,-2.7 0, 0.0 2,-0.5 -0.499 51.4 166.6 -74.2 79.5 -9.8 -5.6 -9.7 10 10 A V E +D 23 0B 48 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.828 7.8 173.2-102.6 128.2 -11.5 -8.7 -11.0 11 11 A V E -D 22 0B 16 11,-2.5 11,-2.8 -2,-0.5 2,-0.6 -0.848 36.7-105.8-125.4 165.9 -15.3 -9.0 -11.3 12 12 A T E -D 21 0B 76 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.858 43.6-176.5 -91.3 119.6 -17.8 -11.4 -12.6 13 13 A A E -D 20 0B 0 7,-3.3 7,-2.8 -2,-0.6 2,-0.6 -0.877 26.6-141.9-114.9 150.2 -19.3 -10.1 -15.8 14 14 A R E -DE 19 65B 107 51,-2.9 51,-2.7 -2,-0.3 2,-0.6 -0.964 24.7-174.0-104.3 118.7 -22.0 -11.4 -18.1 15 15 A I E > S-DE 18 64B 0 3,-2.8 3,-1.6 -2,-0.6 49,-0.2 -0.943 71.8 -22.9-123.3 111.2 -20.9 -10.7 -21.7 16 16 A G T 3 S- 0 0 34 47,-3.1 -1,-0.2 -2,-0.6 48,-0.1 0.907 132.2 -45.9 51.6 44.9 -23.4 -11.5 -24.4 17 17 A G T 3 S+ 0 0 58 46,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.266 116.3 117.7 87.6 -11.3 -25.0 -13.9 -22.0 18 18 A Q E < -D 15 0B 70 -3,-1.6 -3,-2.8 19,-0.0 2,-0.4 -0.807 59.0-137.8-103.6 124.8 -21.7 -15.5 -20.9 19 19 A L E +D 14 0B 115 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.633 37.9 154.5 -81.0 129.3 -20.4 -15.4 -17.3 20 20 A I E -D 13 0B 19 -7,-2.8 -7,-3.3 -2,-0.4 2,-0.4 -0.992 45.3-116.2-155.5 139.1 -16.7 -14.7 -17.1 21 21 A E E -D 12 0B 134 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.706 42.4-177.9 -78.3 133.6 -14.3 -13.2 -14.7 22 22 A V E -D 11 0B 2 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.5 -0.955 27.1-121.5-136.3 150.1 -12.7 -10.0 -16.1 23 23 A L E -Df 10 84B 7 60,-3.3 62,-2.5 -2,-0.3 2,-0.8 -0.829 22.3-132.4 -90.9 123.1 -10.1 -7.4 -15.1 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.679 33.0-173.8 -75.0 110.3 -11.3 -3.8 -14.9 25 25 A D > - 0 0 20 60,-2.5 3,-1.7 -2,-0.8 62,-0.2 -0.865 22.6-176.5-121.5 93.4 -8.5 -2.2 -16.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.679 85.5 61.7 -64.9 -17.5 -8.4 1.6 -17.0 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.425 87.8 86.0 -88.0 -2.3 -5.3 1.5 -19.3 28 28 A A < - 0 0 16 -3,-1.7 59,-2.6 57,-0.2 60,-0.2 -0.896 56.5-166.5 -98.1 124.0 -7.3 -0.4 -22.0 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.818 78.7 43.7 -67.0 -29.9 -9.3 1.7 -24.5 30 30 A D S S- 0 0 63 57,-0.2 2,-0.6 56,-0.1 57,-0.1 -0.702 84.1-114.3-122.6 160.2 -11.0 -1.5 -25.6 31 31 A T - 0 0 1 43,-0.5 45,-3.1 -2,-0.2 2,-0.5 -0.880 35.9-176.4 -96.8 119.6 -12.5 -4.6 -24.1 32 32 A V E +gH 76 84B 4 52,-1.3 52,-2.7 -2,-0.6 2,-0.4 -0.981 3.7 179.2-124.4 121.2 -10.5 -7.7 -25.1 33 33 A I E +g 77 0B 0 43,-2.5 45,-1.4 -2,-0.5 3,-0.2 -0.982 17.0 176.8-125.9 127.8 -11.5 -11.2 -24.1 34 34 A E S S+ 0 0 93 -2,-0.4 2,-1.7 43,-0.2 -1,-0.1 0.853 77.0 63.2 -87.5 -43.4 -9.7 -14.4 -25.0 35 35 A D S S+ 0 0 108 2,-0.0 2,-0.3 43,-0.0 -1,-0.2 -0.400 87.0 89.5 -90.0 62.6 -12.0 -16.8 -23.1 36 36 A I - 0 0 13 -2,-1.7 2,-0.5 -3,-0.2 -3,-0.0 -0.990 54.3-151.7-155.5 144.7 -15.3 -16.4 -24.9 37 37 A D - 0 0 134 -2,-0.3 -2,-0.0 40,-0.0 -3,-0.0 -0.991 23.7-173.3-112.4 119.0 -17.5 -17.6 -27.9 38 38 A L - 0 0 16 -2,-0.5 -22,-0.1 2,-0.1 2,-0.1 -0.900 17.3-128.0-113.3 138.6 -19.8 -15.0 -29.3 39 39 A P + 0 0 105 0, 0.0 2,-0.0 0, 0.0 -1,-0.0 -0.332 61.0 26.4 -81.3 167.3 -22.4 -15.6 -31.9 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.172 94.9 -22.7 86.3-172.8 -23.0 -13.7 -35.2 41 41 A K - 0 0 193 19,-0.0 19,-0.3 -2,-0.0 2,-0.3 -0.296 55.9-173.5 -74.8 157.8 -20.9 -11.7 -37.6 42 42 A W - 0 0 96 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.942 22.3-120.0-146.0 166.0 -17.6 -10.0 -36.7 43 43 A S E -I 58 0B 57 15,-2.2 15,-3.1 -2,-0.3 2,-0.1 -0.956 26.9-124.9-112.4 124.9 -15.0 -7.7 -38.2 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.460 45.1 160.4 -64.0 135.7 -11.4 -8.7 -38.6 45 45 A K E -I 56 0B 83 11,-1.9 11,-2.8 -2,-0.1 2,-0.4 -0.972 34.0-137.8-153.8 158.6 -9.1 -6.2 -36.8 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.999 19.5-173.3-126.3 134.2 -5.6 -5.8 -35.4 47 47 A I E -I 54 0B 15 7,-2.1 7,-2.1 -2,-0.4 2,-0.5 -0.937 18.2-131.5-123.7 145.9 -4.9 -4.0 -32.1 48 48 A A E +I 53 0B 63 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.858 27.6 169.7-101.1 127.5 -1.6 -3.1 -30.5 49 49 A G E > -I 52 0B 19 3,-2.2 3,-1.4 -2,-0.5 102,-0.1 -0.318 61.4 -60.4-107.5-159.3 -0.8 -4.0 -26.9 50 50 A I T 3 S+ 0 0 42 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.790 137.6 41.1 -57.2 -30.1 2.5 -3.8 -25.0 51 51 A G T 3 S- 0 0 37 99,-2.5 -1,-0.2 1,-0.4 2,-0.2 0.328 119.9 -99.5-104.7 8.5 4.2 -6.3 -27.4 52 52 A G E < -I 49 0B 27 -3,-1.4 -3,-2.2 98,-0.5 -1,-0.4 -0.690 68.9 -2.4 108.6-160.0 2.7 -5.1 -30.6 53 53 A F E -I 48 0B 149 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.316 48.9-179.0 -77.6 144.4 -0.2 -6.1 -32.9 54 54 A V E -I 47 0B 17 -7,-2.1 -7,-2.1 -2,-0.1 2,-0.4 -0.980 30.3-114.9-132.8 150.1 -2.5 -9.1 -32.4 55 55 A K E +I 46 0B 93 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.670 41.4 172.2 -81.6 133.9 -5.4 -10.2 -34.6 56 56 A V E -I 45 0B 1 -11,-2.8 -11,-1.9 -2,-0.4 2,-0.5 -0.897 33.6-123.2-132.7 164.3 -8.8 -10.0 -33.0 57 57 A R E -IJ 44 77B 102 20,-2.5 20,-3.1 -2,-0.3 2,-0.6 -0.970 26.5-144.1-105.5 122.3 -12.5 -10.4 -34.0 58 58 A Q E -IJ 43 76B 45 -15,-3.1 -15,-2.2 -2,-0.5 2,-0.5 -0.801 15.6-171.2 -89.1 119.4 -14.5 -7.3 -33.3 59 59 A Y E - J 0 75B 6 16,-2.7 16,-3.0 -2,-0.6 3,-0.3 -0.945 11.1-154.7-105.6 129.5 -18.1 -8.1 -32.2 60 60 A D E + 0 0 77 -2,-0.5 14,-0.2 -19,-0.3 13,-0.0 -0.634 64.2 25.9-101.9 162.6 -20.4 -5.1 -31.9 61 61 A Q E S+ 0 0 154 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.868 74.8 162.8 57.6 43.8 -23.5 -4.4 -29.9 62 62 A I E - J 0 73B 19 11,-3.0 11,-2.5 -3,-0.3 2,-0.5 -0.824 36.8-130.7 -93.9 130.0 -22.6 -6.8 -27.1 63 63 A L E - J 0 72B 69 -2,-0.5 -47,-3.1 9,-0.2 2,-0.5 -0.702 24.8-167.9 -79.1 125.6 -24.5 -6.5 -23.8 64 64 A I E -EJ 15 71B 2 7,-3.3 7,-2.2 -2,-0.5 2,-0.4 -0.969 5.4-176.5-120.5 125.8 -22.1 -6.4 -20.8 65 65 A E E +EJ 14 70B 30 -51,-2.7 -51,-2.9 -2,-0.5 2,-0.3 -0.981 12.2 149.7-127.0 130.4 -23.3 -6.7 -17.2 66 66 A F E > - J 0 69B 8 3,-2.2 3,-0.7 -2,-0.4 -53,-0.1 -0.916 63.1 -2.7-159.9 139.4 -21.4 -6.5 -13.9 67 67 A C T 3 S- 0 0 56 -55,-0.5 3,-0.1 -2,-0.3 -54,-0.1 0.893 128.9 -48.5 53.0 50.5 -22.0 -5.5 -10.3 68 68 A G T 3 S+ 0 0 83 1,-0.2 2,-0.3 -3,-0.0 -1,-0.2 0.737 118.1 109.2 64.4 25.4 -25.6 -4.3 -10.9 69 69 A K E < - J 0 66B 86 -3,-0.7 -3,-2.2 2,-0.0 2,-0.3 -0.954 47.2-164.2-131.2 152.3 -24.6 -2.2 -14.0 70 70 A K E + J 0 65B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.989 12.2 163.3-137.0 141.6 -25.2 -2.7 -17.7 71 71 A A E - J 0 64B 9 -7,-2.2 -7,-3.3 -2,-0.3 2,-0.4 -0.982 27.6-133.0-152.8 153.1 -23.7 -1.3 -21.0 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.899 45.7 123.4-105.9 134.7 -23.7 -2.2 -24.7 73 73 A G E - J 0 62B 10 -11,-2.5 -11,-3.0 -2,-0.4 2,-0.3 -0.967 55.4 -62.3-167.3-174.6 -20.5 -2.1 -26.7 74 74 A S E - 0 0 36 -2,-0.3 -43,-0.5 -13,-0.2 2,-0.4 -0.647 36.8-158.6 -85.3 141.1 -17.8 -3.8 -28.9 75 75 A V E - J 0 59B 0 -16,-3.0 -16,-2.7 -2,-0.3 2,-0.6 -0.983 7.6-147.4-119.0 130.0 -15.8 -6.8 -27.7 76 76 A L E -gJ 32 58B 5 -45,-3.1 -43,-2.5 -2,-0.4 2,-0.6 -0.855 13.2-158.0 -95.3 119.3 -12.5 -7.7 -29.2 77 77 A V E +gJ 33 57B 21 -20,-3.1 -20,-2.5 -2,-0.6 -43,-0.2 -0.872 43.8 89.4-100.7 125.0 -12.0 -11.5 -29.2 78 78 A G S S- 0 0 12 -45,-1.4 2,-0.3 -2,-0.6 -22,-0.2 -0.978 76.7 -31.7 170.1-179.4 -8.4 -12.6 -29.5 79 79 A P + 0 0 69 0, 0.0 72,-0.3 0, 0.0 -45,-0.0 -0.459 61.5 145.0 -71.0 126.0 -5.2 -13.5 -27.6 80 80 A T - 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