==== 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/HYDROLASE INHIBITOR 20-SEP-02 1MTB . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.PRABU-JEYABALAN,E.A.NALIVAIKA,N.M.KING,C.A.SCHIFFER . 200 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.5 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 . 26 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 1 3 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 3 1 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 93 0, 0.0 198,-1.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-171.1 12.1 15.5 29.3 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.993 360.0-164.9-126.3 124.3 8.5 15.5 28.1 3 3 A I E -A 197 0A 38 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.940 6.2-151.6-114.7 125.2 7.8 14.5 24.5 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.416 15.1-132.3 -85.0 167.8 4.4 15.2 22.9 5 5 A L S S+ 0 0 3 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.235 75.3 105.7-110.6 17.6 3.0 13.0 20.1 6 6 A W S S+ 0 0 193 185,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.915 92.2 28.9 -59.4 -42.6 1.9 15.6 17.5 7 7 A Q S S- 0 0 66 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.682 111.2 -74.2-113.0 168.2 5.0 14.6 15.5 8 8 A R - 0 0 149 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.422 52.2-113.5 -60.4 133.9 6.9 11.3 15.3 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.491 51.2 168.8 -74.5 77.2 8.9 10.8 18.5 10 10 A L E +D 23 0B 96 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.777 4.0 170.7 -93.8 133.0 12.4 11.1 16.9 11 11 A V E -D 22 0B 9 11,-2.6 11,-2.5 -2,-0.4 2,-0.5 -0.878 36.1-102.2-135.7 166.7 15.4 11.4 19.2 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.807 38.9-175.0 -95.5 129.4 19.2 11.3 18.8 13 13 A I E -DE 20 66B 3 7,-3.7 7,-3.9 -2,-0.5 2,-0.6 -0.933 17.6-144.3-124.7 148.9 20.9 8.2 19.9 14 14 A R E +DE 19 65B 21 51,-2.9 51,-2.5 -2,-0.3 2,-0.3 -0.947 30.8 156.1-115.6 116.8 24.6 7.2 20.1 15 15 A I E > -DE 18 64B 5 3,-2.9 3,-2.7 -2,-0.6 49,-0.1 -0.999 64.4 -0.1-140.9 143.0 25.5 3.6 19.3 16 16 A G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.662 131.1 -56.2 56.6 17.6 28.8 2.0 18.1 17 17 A G T 3 S+ 0 0 81 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.468 117.9 107.6 94.0 3.3 30.3 5.4 18.2 18 18 A Q E < -D 15 0B 121 -3,-2.7 -3,-2.9 2,-0.0 2,-0.6 -0.864 65.0-131.7-117.9 151.3 27.8 7.0 15.8 19 19 A L E +D 14 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.881 34.9 175.1-100.6 121.9 24.9 9.4 16.4 20 20 A K E -D 13 0B 29 -7,-3.9 -7,-3.7 -2,-0.6 2,-0.7 -0.870 34.2-115.6-129.1 162.4 21.6 8.3 14.8 21 21 A E E +D 12 0B 111 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.855 40.9 178.8 -97.5 112.9 17.9 9.3 14.6 22 22 A A E -Df 11 83B 0 -11,-2.5 -11,-2.6 -2,-0.7 2,-0.5 -0.855 27.0-123.6-119.9 154.4 15.6 6.8 16.3 23 23 A L E -Df 10 84B 18 60,-3.1 62,-2.5 -2,-0.3 2,-0.5 -0.793 23.4-128.4 -96.4 127.9 11.9 6.5 16.9 24 24 A L E - f 0 85B 2 -15,-2.9 2,-0.5 -2,-0.5 62,-0.1 -0.659 33.4-172.4 -75.8 122.9 10.7 6.1 20.5 25 25 A N > + 0 0 2 60,-2.3 3,-1.5 -2,-0.5 62,-0.3 -0.829 30.3 174.2-131.4 99.4 8.4 3.1 20.3 26 26 A T T 3 S+ 0 0 1 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.660 88.2 61.6 -70.4 -14.8 6.2 1.8 23.2 27 27 A G T 3 S+ 0 0 4 175,-0.3 175,-1.8 -3,-0.1 2,-0.5 0.271 88.2 84.9 -94.7 9.7 4.7 -0.7 20.7 28 28 A A < - 0 0 0 -3,-1.5 59,-2.9 173,-0.2 60,-0.2 -0.953 55.6-165.0-116.3 128.0 8.0 -2.4 20.0 29 29 A D S S+ 0 0 43 -2,-0.5 59,-1.5 57,-0.2 -1,-0.2 0.949 79.7 30.2 -69.0 -49.5 9.3 -5.3 22.3 30 30 A D S S- 0 0 44 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.474 85.0-108.7-105.6 174.3 12.8 -5.0 20.9 31 31 A T - 0 0 2 43,-0.4 45,-2.8 54,-0.2 2,-0.5 -0.926 31.1-170.5-108.6 125.8 15.0 -2.4 19.4 32 32 A V E -gH 76 84B 0 52,-2.1 52,-3.9 -2,-0.5 2,-0.3 -0.977 2.4-169.1-121.4 124.6 15.7 -2.6 15.6 33 33 A L E -g 77 0B 4 43,-2.7 45,-1.7 -2,-0.5 47,-0.2 -0.826 33.6 -91.7-114.5 151.9 18.3 -0.4 13.8 34 34 A E E -g 78 0B 38 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.250 67.4 -73.1 -56.3 143.2 18.9 0.2 10.2 35 35 A E S S+ 0 0 111 43,-1.0 2,-0.3 45,-0.2 -1,-0.2 -0.100 70.4 158.2 -42.6 122.1 21.5 -2.3 8.7 36 36 A M - 0 0 40 -3,-0.2 2,-1.3 2,-0.0 -3,-0.1 -0.986 47.5-107.1-149.7 151.1 24.9 -1.3 10.0 37 37 A N + 0 0 156 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.636 46.3 175.7 -86.6 88.4 28.3 -3.2 10.4 38 38 A L - 0 0 16 -2,-1.3 2,-0.2 1,-0.1 39,-0.0 -0.561 27.8-118.1 -93.2 154.6 28.7 -3.8 14.1 39 39 A P + 0 0 106 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.609 67.0 54.6 -88.9 150.1 31.5 -5.7 15.9 40 40 A G S S- 0 0 59 -2,-0.2 2,-0.2 2,-0.1 -2,-0.0 -0.471 88.3 -53.4 119.4 168.7 30.7 -8.8 17.9 41 41 A K - 0 0 97 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.546 53.9-171.0 -80.0 148.0 29.1 -12.2 17.7 42 42 A W - 0 0 115 -2,-0.2 17,-0.2 17,-0.1 -2,-0.1 -0.990 16.0-144.1-147.2 137.1 25.5 -12.3 16.5 43 43 A K E -I 58 0B 50 15,-1.4 15,-3.2 -2,-0.3 2,-0.1 -0.677 29.9-110.3 -96.4 150.1 22.7 -14.8 16.3 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.491 42.9 178.0 -77.4 150.5 20.1 -14.9 13.4 45 45 A K E -I 56 0B 75 11,-1.9 11,-2.7 -2,-0.1 2,-0.4 -0.997 27.8-141.3-155.2 158.3 16.6 -14.0 14.2 46 46 A M E +I 55 0B 123 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.980 22.2 176.9-121.1 127.4 13.1 -13.5 12.8 47 47 A I E -I 54 0B 8 7,-2.0 7,-2.1 -2,-0.4 2,-0.2 -0.975 10.2-156.1-130.7 146.6 10.8 -10.7 14.0 48 48 A G E +I 53 0B 17 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.672 21.8 148.2-118.0 174.0 7.4 -9.8 12.8 49 49 A G E > -I 52 0B 9 3,-1.2 3,-1.3 -2,-0.2 2,-0.3 -0.817 65.7 -23.5-171.1-155.2 5.0 -6.8 12.7 50 50 A I T 3 S+ 0 0 15 151,-0.4 101,-1.9 -2,-0.2 102,-0.6 -0.577 133.0 22.8 -71.0 134.8 2.3 -5.6 10.3 51 51 A G T 3 S- 0 0 34 128,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.279 121.5 -78.6 94.8 -14.8 3.1 -7.1 6.9 52 52 A G E < -I 49 0B 28 -3,-1.3 -3,-1.2 100,-0.2 2,-0.3 -0.821 61.9 -37.2 126.5-163.7 5.1 -10.1 8.1 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.732 37.1-169.1-107.1 155.3 8.6 -11.2 9.3 54 54 A I E -I 47 0B 29 -7,-2.1 -7,-2.0 -2,-0.3 2,-0.3 -0.975 27.2-114.9-138.6 149.3 12.1 -10.1 8.3 55 55 A K E +I 46 0B 67 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.681 39.2 173.2 -86.5 137.6 15.4 -11.7 9.3 56 56 A V E -I 45 0B 5 -11,-2.7 -11,-1.9 -2,-0.3 2,-0.5 -0.927 31.9-114.9-138.6 162.8 17.7 -9.6 11.4 57 57 A R E -IJ 44 77B 41 20,-3.0 20,-2.5 -2,-0.3 2,-0.5 -0.877 28.7-139.6-102.9 134.1 21.0 -10.2 13.2 58 58 A Q E -IJ 43 76B 39 -15,-3.2 -15,-1.4 -2,-0.5 2,-0.4 -0.824 17.9-175.8 -99.9 125.2 21.0 -10.0 17.0 59 59 A Y E - J 0 75B 3 16,-2.3 16,-3.0 -2,-0.5 3,-0.3 -0.961 15.7-145.2-116.2 131.0 23.8 -8.4 19.0 60 60 A D E + 0 0 92 -19,-0.5 14,-0.2 -2,-0.4 13,-0.1 -0.556 68.8 10.1 -95.9 161.2 23.7 -8.5 22.8 61 61 A Q E S+ 0 0 153 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.857 73.5 169.7 37.8 60.2 24.8 -5.9 25.4 62 62 A I E - J 0 73B 21 11,-3.2 11,-1.7 -3,-0.3 2,-0.5 -0.871 34.6-125.7 -98.3 123.9 25.3 -3.1 23.0 63 63 A P E - J 0 72B 88 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.599 34.9-179.9 -73.3 121.0 25.9 0.3 24.8 64 64 A V E -EJ 15 71B 6 7,-2.4 7,-3.1 -2,-0.5 2,-0.6 -0.971 19.7-153.4-126.7 139.5 23.4 2.9 23.6 65 65 A E E -EJ 14 70B 94 -51,-2.5 -51,-2.9 -2,-0.4 2,-0.6 -0.942 10.7-164.9-114.1 116.2 23.0 6.5 24.6 66 66 A I E > -EJ 13 69B 0 3,-2.0 3,-2.5 -2,-0.6 -53,-0.2 -0.891 69.7 -34.6-104.7 117.3 19.5 7.9 24.2 67 67 A C T 3 S- 0 0 63 -55,-2.6 2,-0.2 -2,-0.6 -1,-0.2 0.878 127.8 -40.7 37.2 56.8 19.3 11.7 24.3 68 68 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.3 -56,-0.2 2,-0.1 -0.090 118.6 109.4 89.5 -37.1 22.0 11.9 26.9 69 69 A H E < - J 0 66B 68 -3,-2.5 -3,-2.0 -2,-0.2 2,-0.4 -0.424 61.6-134.9 -75.2 150.3 20.9 8.9 28.9 70 70 A K E + J 0 65B 80 -5,-0.3 2,-0.3 22,-0.1 -5,-0.2 -0.900 30.6 157.8-112.6 133.7 22.9 5.7 28.9 71 71 A A E - 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