==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-FEB-04 1SDV . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,Y.-F.WANG,P.I.BOROSS,J.TOZSER,J.M.LOUIS, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.1 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 . 72 36.4 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 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 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 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 81 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.7 38.9 -0.0 5.2 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.975 360.0-163.7-104.7 121.2 36.5 0.0 2.2 3 3 A I E -A 197 0A 34 194,-3.4 194,-2.7 -2,-0.5 2,-0.1 -0.929 4.9-149.3-112.8 123.0 33.0 0.9 3.3 4 4 A T - 0 0 67 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.294 13.4-132.3 -80.0 172.6 30.1 0.3 1.0 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.113 73.5 108.7-119.9 18.0 27.0 2.4 0.9 6 6 A W S S+ 0 0 168 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.851 94.9 20.2 -59.0 -35.9 24.2 -0.2 1.0 7 7 A K S S- 0 0 158 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.816 112.6 -68.0-126.6 166.1 23.6 0.9 4.6 8 8 A R - 0 0 134 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.366 52.1-118.6 -56.2 133.8 24.5 4.1 6.5 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.489 48.3 171.3 -81.0 81.2 28.3 4.3 6.9 10 10 A L E +D 23 0B 75 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.733 6.2 173.4 -95.1 137.9 28.4 4.3 10.7 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.914 34.1-102.7-135.1 163.2 31.6 3.9 12.7 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.716 37.6-172.6 -85.2 136.0 32.6 4.1 16.3 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.1 -2,-0.4 2,-0.5 -0.889 18.6-144.3-122.1 155.3 34.4 7.3 17.4 14 14 A K E +DE 19 65B 110 51,-2.2 51,-2.2 -2,-0.3 2,-0.3 -0.997 32.6 157.5-119.2 122.2 36.1 8.2 20.7 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.1 -2,-0.5 49,-0.1 -0.988 64.5 -2.3-147.4 133.2 35.7 11.8 21.6 16 16 A G T 3 S- 0 0 46 47,-0.5 21,-0.1 -2,-0.3 3,-0.1 0.817 128.9 -58.0 55.6 32.7 36.0 13.6 25.0 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.574 117.4 108.4 75.2 9.3 36.6 10.2 26.6 18 18 A Q E < -D 15 0B 76 -3,-2.1 -3,-2.4 2,-0.0 2,-0.4 -0.860 65.1-130.2-116.3 152.2 33.4 8.8 25.4 19 19 A L E +D 14 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.893 34.4 166.1-100.1 133.7 32.5 6.2 22.7 20 20 A K E -D 13 0B 33 -7,-2.1 -7,-2.9 -2,-0.4 2,-0.4 -0.944 35.6-119.6-137.9 157.3 29.8 7.2 20.2 21 21 A E E +D 12 0B 125 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.852 38.7 178.6 -93.4 139.2 28.5 6.0 16.9 22 22 A A E -D 11 0B 2 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.5 -0.979 27.6-117.3-145.9 155.7 28.8 8.5 14.0 23 23 A L E -Df 10 84B 13 60,-2.5 62,-3.0 -2,-0.3 2,-0.8 -0.799 21.3-132.1 -95.0 125.2 28.0 8.8 10.3 24 24 A L E - f 0 85B 1 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.724 36.1-173.9 -77.3 110.6 30.8 9.3 7.7 25 25 A D > - 0 0 15 60,-2.8 3,-1.6 -2,-0.8 62,-0.3 -0.844 28.0-180.0-125.7 98.5 29.3 12.2 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.718 86.7 59.8 -70.1 -18.6 30.9 13.5 2.6 27 27 A G T 3 S+ 0 0 16 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.566 88.3 88.5 -82.6 -9.7 28.0 16.1 2.2 28 28 A A < - 0 0 18 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.801 57.1-164.5 -95.0 125.4 28.7 17.7 5.6 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.852 76.7 35.7 -68.0 -34.6 31.2 20.5 5.7 30 30 A D S S- 0 0 48 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.695 81.3-112.1-122.1 163.2 31.5 20.2 9.5 31 31 A T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.884 34.8-175.6-100.0 125.5 31.5 17.6 12.3 32 32 A V E -gH 76 84B 5 52,-1.7 52,-3.0 -2,-0.5 2,-0.3 -0.995 2.7-175.1-134.2 126.6 28.4 17.8 14.6 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.2 -2,-0.4 3,-0.2 -0.913 30.3-102.2-121.2 147.0 27.8 15.7 17.7 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.096 69.7 -51.9 -57.7 164.1 24.9 15.4 20.1 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.123 80.4 132.3 -53.9 127.4 25.0 17.2 23.4 36 36 A M - 0 0 14 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.948 55.6 -93.9-160.7 164.1 28.2 16.4 25.4 37 37 A S + 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.736 38.5 179.0 -85.0 138.7 30.9 18.2 27.3 38 38 A L - 0 0 18 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.971 28.4-107.2-136.5 147.8 34.1 19.2 25.6 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.366 70.4 20.5 -73.8 158.1 37.1 21.1 27.0 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.229 94.7 -28.2 87.4-172.1 38.1 24.7 26.3 41 41 A R - 0 0 243 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.339 55.8-172.5 -77.0 154.3 36.5 27.8 24.9 42 42 A W - 0 0 137 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.962 10.9-158.8-141.6 164.8 33.6 27.7 22.5 43 43 A K E -I 58 0B 115 15,-1.3 15,-2.9 -2,-0.3 2,-0.1 -0.988 30.3-100.4-141.7 151.8 31.6 30.1 20.4 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.369 38.4 178.5 -75.1 154.8 28.1 29.9 19.0 45 45 A K E -I 56 0B 65 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.991 23.6-139.0-148.7 148.2 27.4 29.0 15.3 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.962 23.2-170.8-108.9 129.7 24.4 28.4 13.1 47 47 A I E -I 54 0B 18 7,-2.5 7,-2.4 -2,-0.5 2,-0.4 -0.954 12.5-138.3-126.0 144.0 24.6 25.5 10.7 48 48 A G E +I 53 0B 49 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.859 22.8 171.3-114.4 131.7 22.2 24.7 7.9 49 49 A G E > -I 52 0B 19 3,-3.3 3,-1.2 -2,-0.4 102,-0.1 -0.477 56.0 -75.2-116.2-170.5 20.8 21.4 6.9 50 50 A I T 3 S+ 0 0 37 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.826 132.3 44.2 -65.7 -27.1 18.1 20.2 4.6 51 51 A G T 3 S- 0 0 25 99,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.371 123.9 -88.0-101.1 14.2 15.4 21.3 7.0 52 52 A G E < -I 49 0B 27 -3,-1.2 -3,-3.3 98,-0.4 -1,-0.3 -0.832 63.7 -32.7 118.4-160.5 16.9 24.7 8.0 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.723 39.5-168.1-106.5 148.1 19.4 25.9 10.7 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.5 -2,-0.3 2,-0.5 -0.939 24.9-119.3-126.1 153.3 20.3 24.8 14.2 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.781 38.5 171.2 -91.2 130.3 22.4 26.6 16.8 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.0 -2,-0.5 2,-0.5 -0.843 35.1-111.4-131.1 168.3 25.5 24.7 18.0 57 57 A R E -IJ 44 77B 51 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.913 30.2-143.3 -99.7 128.7 28.6 25.3 20.2 58 58 A Q E -IJ 43 76B 30 -15,-2.9 -15,-1.3 -2,-0.5 2,-0.4 -0.862 18.5-177.3-100.3 118.2 31.9 25.4 18.2 59 59 A Y E - J 0 75B 13 16,-2.5 16,-2.6 -2,-0.6 3,-0.3 -0.941 11.8-153.4-111.2 131.6 34.9 23.8 20.0 60 60 A D E + 0 0 75 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.665 66.7 24.5-104.3 160.1 38.3 24.0 18.2 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.883 76.0 162.4 56.2 47.0 41.4 21.7 18.4 62 62 A I E - J 0 73B 10 11,-2.6 11,-2.0 -3,-0.3 2,-0.3 -0.861 33.3-136.4 -99.3 127.4 39.4 18.7 19.6 63 63 A I E + J 0 72B 120 -2,-0.5 -47,-0.5 9,-0.2 2,-0.3 -0.617 28.5 176.1 -84.7 136.7 41.1 15.3 19.3 64 64 A I E -EJ 15 71B 2 7,-3.0 7,-2.2 -2,-0.3 2,-0.5 -0.986 26.1-144.9-137.5 150.1 39.0 12.5 17.9 65 65 A E E -EJ 14 70B 77 -51,-2.2 -51,-2.2 -2,-0.3 2,-0.6 -0.992 17.8-167.3-114.5 123.9 39.6 8.8 17.0 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.1 -2,-0.5 -53,-0.2 -0.967 72.2 -31.4-118.0 110.1 37.5 7.7 14.0 67 67 A A T 3 S- 0 0 43 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.859 129.5 -43.3 42.9 43.7 37.4 4.0 13.5 68 68 A G T 3 S+ 0 0 51 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.395 116.2 115.2 93.4 -5.4 40.9 3.8 14.9 69 69 A H E < - 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