==== 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 21-JUL-00 1FEJ . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.MAHALINGAM,J.M.LOUIS,R.W.HARRISON,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9655.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 37.2 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 1 4 0 0 2 1 3 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 C P 0 0 87 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 166.9 11.8 14.9 29.2 2 2 C Q E -A 198 0A 123 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.956 360.0-163.7-118.5 135.5 8.3 14.8 27.8 3 3 C I E -A 197 0A 33 194,-2.8 194,-3.0 -2,-0.4 2,-0.0 -0.975 8.3-153.1-124.2 114.5 7.5 13.8 24.2 4 4 C T - 0 0 65 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.241 15.7-129.9 -75.2 174.0 4.1 14.6 22.7 5 5 C L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.248 73.1 110.2-117.0 17.8 2.6 12.6 19.9 6 6 C W S S+ 0 0 190 185,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.843 95.9 14.0 -58.0 -33.9 1.6 15.2 17.3 7 7 C K S S- 0 0 165 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.808 113.9 -58.0-132.7 172.7 4.4 13.8 15.1 8 8 C R - 0 0 136 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.275 52.9-120.5 -55.8 129.5 6.6 10.7 15.2 9 9 C P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.575 47.2 174.5 -75.9 81.3 8.5 10.5 18.6 10 10 C L E +D 23 0B 96 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.773 6.6 178.5 -94.6 134.6 12.0 10.6 17.0 11 11 C V E -D 22 0B 12 11,-3.1 11,-3.1 -2,-0.4 2,-0.4 -0.900 31.0-109.8-131.6 159.7 15.1 10.7 19.2 12 12 C T E -D 21 0B 63 -2,-0.3 55,-2.9 9,-0.2 56,-0.3 -0.733 38.6-177.6 -88.7 137.5 18.8 10.8 18.6 13 13 C I E -DE 20 66B 2 7,-2.8 7,-2.3 -2,-0.4 2,-0.4 -0.880 20.3-141.4-130.1 162.1 20.6 7.6 19.7 14 14 C K E +DE 19 65B 85 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.997 30.6 156.8-129.3 123.9 24.3 6.5 19.7 15 15 C I E > +DE 18 64B 2 3,-2.5 3,-2.0 -2,-0.4 49,-0.1 -0.986 65.4 2.2-148.0 137.6 25.2 3.0 18.8 16 16 C G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.699 129.4 -59.6 59.8 19.8 28.4 1.4 17.6 17 17 C G T 3 S+ 0 0 68 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.613 116.9 109.6 83.0 15.1 30.0 4.8 17.8 18 18 C Q E < -D 15 0B 119 -3,-2.0 -3,-2.5 2,-0.0 2,-0.4 -0.910 64.2-131.4-123.5 149.2 27.5 6.3 15.3 19 19 C L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.842 34.4 165.5 -99.6 136.3 24.7 8.8 15.8 20 20 C K E -D 13 0B 29 -7,-2.3 -7,-2.8 -2,-0.4 2,-0.5 -0.899 36.4-115.0-142.6 168.1 21.2 7.9 14.4 21 21 C E E -D 12 0B 110 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.926 38.4-178.8-107.9 133.0 17.6 9.0 14.6 22 22 C A E -D 11 0B 1 -11,-3.1 -11,-3.1 -2,-0.5 2,-0.5 -0.964 26.1-120.3-136.6 153.9 15.2 6.4 16.0 23 23 C L E -Df 10 84B 12 60,-3.4 62,-3.1 -2,-0.3 2,-0.8 -0.785 21.5-132.3 -94.5 126.9 11.5 6.1 16.7 24 24 C L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.715 32.3-173.5 -78.2 112.9 10.3 5.4 20.3 25 25 C D > - 0 0 3 60,-2.7 3,-1.8 -2,-0.8 62,-0.3 -0.853 23.7-178.3-118.6 98.9 7.9 2.6 19.7 26 26 C T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.611 86.7 62.7 -68.6 -8.7 5.8 1.4 22.6 27 27 C G T 3 S+ 0 0 0 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.291 86.9 87.9 -97.3 7.1 4.3 -1.2 20.3 28 28 C A < - 0 0 0 -3,-1.8 59,-2.7 57,-0.2 60,-0.2 -0.934 58.3-162.0-110.8 126.5 7.7 -2.9 19.7 29 29 C D S S+ 0 0 40 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.891 79.0 25.2 -69.7 -38.5 8.9 -5.7 22.0 30 30 C D S S- 0 0 39 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.609 85.5 -99.8-121.0 178.2 12.4 -5.3 20.8 31 31 C T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.902 30.6-169.2-105.8 123.2 14.8 -2.8 19.2 32 32 C V E -gH 76 84B 0 52,-1.6 52,-3.3 -2,-0.5 2,-0.3 -0.952 5.7-173.6-116.4 118.0 15.4 -2.9 15.5 33 33 C I E -g 77 0B 0 43,-3.2 45,-2.1 -2,-0.5 47,-0.2 -0.859 31.6 -97.8-113.9 145.3 18.2 -0.8 14.0 34 34 C E E -g 78 0B 84 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.130 64.5 -65.1 -54.7 154.3 19.1 -0.3 10.3 35 35 C E + 0 0 99 43,-0.7 2,-0.3 45,-0.2 -1,-0.2 -0.115 69.4 158.6 -45.4 125.0 21.8 -2.4 8.8 36 36 C M - 0 0 20 -3,-0.2 2,-2.2 2,-0.1 -3,-0.1 -0.970 49.0-112.5-154.0 141.6 25.2 -1.6 10.5 37 37 C S + 0 0 116 -2,-0.3 -2,-0.1 -21,-0.0 0, 0.0 -0.445 44.0 179.3 -76.3 69.8 28.5 -3.5 10.8 38 38 C L - 0 0 17 -2,-2.2 -2,-0.1 1,-0.1 2,-0.0 -0.503 26.9-119.0 -73.2 139.0 28.4 -4.1 14.5 39 39 C P + 0 0 108 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.341 64.9 28.6 -76.6 155.7 31.4 -6.0 15.8 40 40 C G S S- 0 0 60 -2,-0.0 2,-0.1 19,-0.0 -2,-0.0 -0.219 91.8 -22.5 98.8 178.5 31.1 -9.4 17.6 41 41 C R + 0 0 209 -2,-0.1 19,-0.3 19,-0.0 2,-0.3 -0.324 56.7 175.4 -68.6 147.5 29.0 -12.5 17.9 42 42 C W - 0 0 102 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.959 23.4-129.4-149.6 164.4 25.4 -12.4 16.9 43 43 C K E -I 58 0B 132 15,-2.3 15,-3.4 -2,-0.3 13,-0.1 -0.970 28.0-112.0-124.2 133.2 22.4 -14.8 16.5 44 44 C P E +I 57 0B 91 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.318 48.3 165.7 -58.8 144.0 20.1 -15.3 13.5 45 45 C K E -I 56 0B 77 11,-1.8 11,-2.9 2,-0.0 2,-0.4 -0.992 31.1-144.0-160.4 154.5 16.6 -14.1 14.1 46 46 C M E -I 55 0B 101 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.997 18.6-179.1-128.0 132.2 13.3 -13.1 12.5 47 47 C I E -I 54 0B 3 7,-2.0 7,-2.8 -2,-0.4 2,-0.3 -0.970 7.8-179.4-128.5 148.4 11.0 -10.3 13.7 48 48 C G E +I 53 0B 0 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.826 20.2 144.4-142.5 179.8 7.7 -9.2 12.3 49 49 C G E > +I 52 0B 5 3,-1.8 3,-1.7 152,-0.3 100,-0.1 -0.826 69.2 4.7-179.3-143.6 4.7 -6.9 12.4 50 50 C I T 3 S+ 0 0 9 1,-0.2 101,-1.9 -2,-0.2 102,-0.7 -0.405 132.0 20.8 -63.8 130.5 2.5 -5.3 9.8 51 51 C G T 3 S- 0 0 33 100,-0.2 2,-0.3 99,-0.2 102,-0.3 0.049 122.0 -85.8 99.7 -25.1 3.5 -6.6 6.4 52 52 C G E < -I 49 0B 27 -3,-1.7 -3,-1.8 100,-0.2 99,-0.3 -0.898 63.4 -33.8 127.5-155.6 5.3 -9.7 7.7 53 53 C F E -I 48 0B 125 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.659 39.8-158.3-108.5 159.4 8.7 -10.7 9.0 54 54 C I E -I 47 0B 21 -7,-2.8 -7,-2.0 -2,-0.2 2,-0.4 -0.961 25.2-111.7-134.2 152.6 12.3 -9.6 8.2 55 55 C K E +I 46 0B 157 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.710 43.6 169.7 -85.3 132.8 15.6 -11.3 8.8 56 56 C V E -I 45 0B 8 -11,-2.9 -11,-1.8 -2,-0.4 2,-0.6 -0.905 35.4-119.2-138.6 166.0 17.9 -9.7 11.5 57 57 C R E -IJ 44 77B 46 20,-2.4 20,-2.4 -2,-0.3 2,-0.6 -0.948 28.7-140.2-108.8 121.2 21.0 -10.3 13.4 58 58 C Q E -IJ 43 76B 41 -15,-3.4 -15,-2.3 -2,-0.6 2,-0.5 -0.741 19.5-173.3 -87.7 119.6 20.5 -10.4 17.1 59 59 C Y E - J 0 75B 9 16,-3.0 16,-3.1 -2,-0.6 3,-0.3 -0.952 8.5-154.0-112.6 128.7 23.3 -8.7 19.1 60 60 C D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.3 13,-0.0 -0.628 68.4 20.2-101.1 159.6 23.3 -8.9 22.9 61 61 C Q E S+ 0 0 135 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.897 77.3 168.9 53.0 45.2 24.8 -6.5 25.5 62 62 C I E - J 0 73B 24 11,-2.8 11,-2.2 -3,-0.3 2,-0.6 -0.776 31.8-135.5 -89.9 128.9 24.9 -3.6 23.1 63 63 C I E + J 0 72B 123 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.779 35.1 169.5 -86.0 123.4 25.6 -0.3 24.7 64 64 C I E -EJ 15 71B 2 7,-2.8 7,-1.7 -2,-0.6 2,-0.5 -0.984 28.4-145.2-137.5 145.9 23.3 2.3 23.4 65 65 C E E -EJ 14 70B 54 -51,-2.3 -51,-2.1 -2,-0.3 2,-0.5 -0.958 14.2-165.3-112.9 126.7 22.5 5.9 24.3 66 66 C I E > S-EJ 13 69B 0 3,-3.3 3,-2.1 -2,-0.5 -53,-0.2 -0.961 73.0 -27.3-117.6 114.2 18.9 7.0 23.8 67 67 C A T 3 S- 0 0 38 -55,-2.9 -54,-0.1 -2,-0.5 -1,-0.1 0.833 130.2 -45.2 51.7 35.8 18.2 10.8 23.9 68 68 C G T 3 S+ 0 0 54 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.473 116.1 119.2 89.4 2.8 21.2 11.1 26.2 69 69 C H E < - J 0 66B 66 -3,-2.1 -3,-3.3 0, 0.0 -1,-0.2 -0.909 60.7-130.7-108.3 123.0 20.2 8.2 28.4 70 70 C K E + J 0 65B 170 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.357 34.3 163.4 -68.3 148.2 22.6 5.2 28.6 71 71 C A E - 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