==== 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 16-MAY-07 2PYN . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.REZACOVA,M.KOZISEK,K.SASKOVA,J.BRYNDA,J.KONVALINKA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9930.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 74 37.4 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 . 22 11.1 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 . 3 2 3 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 91 0, 0.0 198,-2.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 160.4 -27.4 30.6 25.2 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.4 197,-0.1 196,-0.2 -0.951 360.0-164.0-107.5 137.0 -25.0 31.0 28.2 3 3 A I E -A 197 0A 38 194,-2.9 194,-2.8 -2,-0.4 2,-0.1 -0.991 4.9-151.7-125.1 119.4 -23.9 27.8 29.8 4 4 A T - 0 0 75 -2,-0.4 3,-0.3 192,-0.2 192,-0.1 -0.345 16.6-127.9 -82.5 176.0 -22.3 27.7 33.3 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.149 75.5 107.1-120.8 21.0 -19.8 25.0 34.3 6 6 A W S S+ 0 0 161 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.747 93.9 29.7 -67.8 -24.9 -21.1 23.6 37.6 7 7 A Q S S- 0 0 154 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.858 111.5 -76.6-124.8 162.8 -22.1 20.5 35.5 8 8 A R - 0 0 107 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.410 47.9-117.5 -58.4 135.0 -20.5 19.1 32.4 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.501 49.3 170.1 -78.8 76.4 -21.5 21.2 29.3 10 10 A L E +D 23 0B 84 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.696 6.9 177.7 -91.3 138.2 -23.4 18.5 27.5 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.6 -2,-0.3 2,-0.4 -0.919 31.4-106.8-135.6 160.5 -25.6 19.3 24.4 12 12 A T E -D 21 0B 92 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.728 36.9-173.3 -90.0 136.1 -27.6 17.3 22.0 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.5 -2,-0.4 2,-0.4 -0.904 17.6-148.5-123.1 156.1 -26.2 16.9 18.5 14 14 A K E +DE 19 65B 82 51,-1.9 51,-2.7 -2,-0.3 2,-0.3 -0.996 29.0 158.9-123.1 124.6 -27.6 15.4 15.3 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-1.8 -2,-0.4 49,-0.1 -0.982 65.2 -0.7-149.4 131.5 -25.1 13.7 12.9 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.816 129.4 -58.8 56.8 33.4 -25.6 11.2 10.2 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.484 116.3 112.7 78.8 4.9 -29.3 11.2 10.9 18 18 A Q E < -D 15 0B 76 -3,-1.8 -3,-2.4 2,-0.0 2,-0.4 -0.849 62.7-131.6-115.6 145.1 -28.6 10.1 14.6 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.814 34.8 163.2 -98.7 133.6 -29.1 11.9 17.9 20 20 A K E -D 13 0B 38 -7,-2.5 -7,-3.2 -2,-0.4 2,-0.4 -0.922 36.2-120.5-142.5 159.9 -26.3 11.9 20.4 21 21 A E E -D 12 0B 132 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.882 35.6-180.0 -99.8 142.1 -25.1 13.8 23.5 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.5 -0.972 26.7-117.6-145.5 154.4 -21.7 15.5 23.3 23 23 A L E -Df 10 84B 5 60,-2.9 62,-3.2 -2,-0.3 2,-0.7 -0.810 21.9-130.1 -97.5 126.8 -19.5 17.6 25.5 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.656 36.5-172.2 -73.8 114.0 -18.6 21.2 24.6 25 25 A D > + 0 0 18 60,-2.9 3,-1.5 -2,-0.7 62,-0.3 -0.828 28.7 177.2-127.7 95.9 -14.9 20.9 25.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.707 85.7 61.5 -69.6 -19.0 -12.6 24.0 24.8 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.469 89.6 83.9 -83.5 -4.7 -9.6 21.9 25.7 28 28 A A < - 0 0 18 -3,-1.5 59,-2.9 57,-0.2 60,-0.2 -0.896 58.1-163.9-104.8 126.2 -10.0 19.7 22.5 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.811 78.3 37.6 -67.6 -32.0 -8.6 20.9 19.2 30 30 A N S S- 0 0 57 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.733 82.8-110.7-123.3 166.3 -10.8 18.3 17.4 31 31 A T - 0 0 1 43,-0.4 45,-3.0 -2,-0.2 2,-0.5 -0.866 34.1-173.3-102.5 125.1 -14.2 16.7 17.4 32 32 A V E -gH 76 84B 6 52,-1.4 52,-3.1 -2,-0.5 2,-0.3 -0.979 0.1-171.1-129.0 120.2 -14.2 13.1 18.4 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.5 -2,-0.5 47,-0.2 -0.836 28.2-104.4-113.8 149.1 -17.2 10.8 18.3 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.167 67.2 -58.6 -61.1 161.3 -17.8 7.3 19.6 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.141 77.4 144.4 -46.3 124.6 -17.9 4.5 17.0 36 36 A M - 0 0 12 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.960 52.3-101.8-155.9 160.7 -20.6 5.2 14.5 37 37 A S + 0 0 93 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.832 37.4 178.2 -91.4 120.2 -21.1 4.6 10.8 38 38 A L - 0 0 14 -2,-0.6 2,-0.1 2,-0.1 -2,-0.0 -0.984 27.3-123.4-114.9 135.4 -20.6 7.7 8.7 39 39 A P + 0 0 105 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.377 65.8 32.0 -72.4 156.4 -20.9 7.4 4.9 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.426 94.1 -22.2 101.9-170.6 -18.1 8.5 2.6 41 41 A A + 0 0 93 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.448 55.2 179.4 -80.6 150.0 -14.3 8.6 2.5 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.952 16.7-144.6-145.3 163.5 -12.1 8.7 5.6 43 43 A K E -I 58 0B 132 15,-1.6 15,-3.0 -2,-0.3 2,-0.1 -0.987 27.9-107.7-132.0 141.7 -8.4 8.8 6.5 44 44 A P E +I 57 0B 112 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.424 43.4 168.6 -68.0 142.8 -6.5 7.2 9.4 45 45 A K E -I 56 0B 80 11,-2.0 11,-3.2 -2,-0.1 2,-0.4 -0.980 26.0-142.8-148.6 150.5 -5.4 9.5 12.2 46 46 A M E -I 55 0B 125 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.965 17.5-167.1-113.8 138.0 -4.0 9.1 15.7 47 47 A I E -I 54 0B 16 7,-2.3 7,-2.2 -2,-0.4 2,-0.4 -0.984 10.2-141.7-127.6 138.3 -4.9 11.6 18.5 48 48 A G E +I 53 0B 48 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.801 23.6 166.2-100.6 133.5 -3.3 12.0 21.9 49 49 A G E > -I 52 0B 26 3,-3.4 3,-0.8 -2,-0.4 2,-0.3 -0.500 56.5 -58.8-115.7-165.2 -5.2 12.7 25.1 50 50 A I T 3 S+ 0 0 31 1,-0.2 102,-0.5 -2,-0.2 99,-0.4 -0.646 129.3 25.5 -70.3 135.3 -4.1 12.6 28.7 51 51 A G B 3 S-K 151 0C 35 128,-0.4 102,-0.3 -2,-0.3 2,-0.3 0.194 126.2 -61.8 94.1 -20.4 -3.0 8.9 29.2 52 52 A G E < -I 49 0B 24 -3,-0.8 -3,-3.4 98,-0.5 2,-0.3 -0.978 66.3 -42.6 149.6-153.9 -2.1 8.2 25.6 53 53 A F E -I 48 0B 150 98,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.838 30.9-163.6-118.4 149.4 -3.2 7.8 22.0 54 54 A I E -I 47 0B 18 -7,-2.2 -7,-2.3 -2,-0.3 2,-0.4 -0.957 23.7-122.4-126.6 149.6 -6.2 6.4 20.1 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.759 38.7 176.9 -88.0 136.6 -6.6 5.5 16.4 56 56 A V E -I 45 0B 7 -11,-3.2 -11,-2.0 -2,-0.4 2,-0.5 -0.881 31.8-118.3-134.2 164.8 -9.5 7.3 14.7 57 57 A R E -IJ 44 77B 50 20,-2.4 20,-2.3 -2,-0.3 2,-0.6 -0.939 28.5-142.4-104.2 128.2 -11.1 7.7 11.3 58 58 A Q E -IJ 43 76B 43 -15,-3.0 -15,-1.6 -2,-0.5 2,-0.5 -0.834 17.7-174.8 -98.5 118.4 -11.1 11.2 9.9 59 59 A Y E - J 0 75B 8 16,-2.7 16,-2.5 -2,-0.6 3,-0.3 -0.943 10.7-152.9-111.0 127.1 -14.2 12.3 8.0 60 60 A D E + 0 0 61 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.659 67.3 17.4 -99.6 155.2 -14.2 15.7 6.3 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.910 78.5 165.6 58.9 48.6 -17.1 18.1 5.5 62 62 A I E - J 0 73B 22 11,-2.8 11,-2.1 -3,-0.3 2,-0.4 -0.849 33.8-130.3 -98.9 129.7 -19.5 16.4 7.8 63 63 A L E + J 0 72B 87 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.661 30.5 176.1 -79.4 129.6 -22.8 18.2 8.7 64 64 A I E -EJ 15 71B 0 7,-3.1 7,-2.7 -2,-0.4 2,-0.7 -0.998 24.9-144.9-134.5 136.9 -23.6 18.4 12.4 65 65 A E E -EJ 14 70B 54 -51,-2.7 -51,-1.9 -2,-0.4 2,-0.5 -0.919 21.7-179.9 -97.8 117.1 -26.5 20.1 14.1 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.2 -2,-0.7 -53,-0.2 -0.976 73.4 -26.4-121.0 115.0 -25.3 21.4 17.5 67 67 A C T 3 S- 0 0 59 -55,-1.5 -1,-0.2 -2,-0.5 3,-0.1 0.905 125.7 -50.9 42.5 52.6 -28.0 23.2 19.5 68 68 A G T 3 S+ 0 0 73 1,-0.2 2,-0.6 -3,-0.0 -1,-0.3 0.255 113.7 118.3 75.5 -15.0 -29.9 24.1 16.3 69 69 A H E < - J 0 66B 74 -3,-2.2 -3,-2.8 24,-0.0 2,-0.5 -0.763 59.1-143.3 -78.4 123.3 -26.8 25.6 14.6 70 70 A K E + J 0 65B 137 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.782 28.3 173.9 -83.4 130.5 -25.9 23.6 11.5 71 71 A V E - J 0 64B 9 -7,-2.7 -7,-3.1 -2,-0.5 2,-0.4 -0.962 22.7-148.4-135.2 153.1 -22.1 23.4 11.0 72 72 A I E + J 0 63B 102 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.988 40.2 114.9-124.4 130.3 -19.9 21.5 8.6 73 73 A G E - J 0 62B 13 -11,-2.1 -11,-2.8 -2,-0.4 2,-0.4 -0.954 61.7 -54.5-168.6-172.7 -16.5 20.2 9.6 74 74 A T E - 0 0 47 -2,-0.3 -43,-0.4 -14,-0.2 2,-0.4 -0.695 44.6-171.2 -83.7 132.3 -14.1 17.4 10.3 75 75 A V E - J 0 59B 0 -16,-2.5 -16,-2.7 -2,-0.4 2,-0.4 -0.991 11.5-148.4-123.9 139.3 -15.2 14.8 12.7 76 76 A L E -gJ 32 58B 3 -45,-3.0 -43,-3.3 -2,-0.4 2,-0.5 -0.856 11.7-157.8-102.5 136.4 -13.0 12.0 14.1 77 77 A V E +gJ 33 57B 1 -20,-2.3 -20,-2.4 -2,-0.4 -43,-0.2 -0.972 36.9 95.7-120.2 126.7 -14.6 8.7 14.9 78 78 A G S S- 0 0 2 -45,-2.5 2,-2.4 -2,-0.5 -43,-0.3 -0.975 76.9 -32.5 178.6-166.8 -13.0 6.2 17.3 79 79 A P S S+ 0 0 92 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.334 70.3 141.2 -79.6 64.3 -12.9 4.7 20.9 80 80 A T - 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