==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JAN-99 1B6K . COMPND 2 MOLECULE: RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.L.MARTIN,J.BEGUN,A.SCHINDELER,W.A.WICKRAMASINGHE, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9664.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 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 0 5 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 78 0, 0.0 198,-1.4 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 149.2 -2.5 6.7 34.7 2 2 A Q E -A 198 0A 136 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.948 360.0-162.3-106.5 113.7 1.3 6.4 34.6 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.4 -2,-0.6 2,-0.2 -0.877 4.4-152.0-105.9 124.4 2.2 3.2 32.7 4 4 A T E -A 196 0A 71 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.496 15.3-131.8 -85.3 163.6 5.6 1.6 33.0 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.080 75.6 106.4-109.6 26.1 7.1 -0.5 30.1 6 6 A W S S+ 0 0 180 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.797 94.1 28.4 -70.9 -26.5 8.2 -3.7 31.8 7 7 A K S S- 0 0 67 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.825 111.6 -76.3-126.8 163.5 5.2 -5.3 30.1 8 8 A R - 0 0 122 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.412 48.5-117.3 -61.3 132.9 3.4 -4.4 26.9 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.448 52.4 164.2 -75.0 74.5 1.2 -1.3 27.4 10 10 A L E +D 23 0B 68 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.761 8.8 174.1 -95.9 138.1 -2.1 -3.0 26.7 11 11 A V E -D 22 0B 16 11,-2.8 11,-3.1 -2,-0.4 2,-0.4 -0.942 34.7-101.8-140.1 159.6 -5.4 -1.4 27.8 12 12 A T E +D 21 0B 82 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.686 40.7 179.8 -85.0 132.3 -9.1 -2.0 27.3 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.5 -2,-0.4 2,-0.4 -0.830 20.8-139.6-125.6 164.1 -10.8 0.1 24.7 14 14 A R E +DE 19 65B 98 51,-1.5 51,-2.1 -2,-0.3 2,-0.4 -0.990 27.4 165.7-130.2 121.9 -14.4 0.2 23.6 15 15 A I E > +DE 18 64B 0 3,-2.7 3,-1.2 -2,-0.4 49,-0.1 -0.998 67.5 1.6-140.4 131.7 -15.2 0.6 19.9 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.711 130.8 -59.7 66.0 20.8 -18.4 0.1 18.0 17 17 A G T 3 S+ 0 0 61 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.688 117.0 113.2 79.0 21.7 -20.0 -0.7 21.4 18 18 A Q E < -D 15 0B 89 -3,-1.2 -3,-2.7 2,-0.0 2,-0.3 -0.975 64.6-126.5-130.6 137.8 -17.6 -3.6 21.8 19 19 A L E +D 14 0B 121 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.658 36.5 162.0 -84.9 136.7 -14.7 -4.1 24.3 20 20 A K E -D 13 0B 52 -7,-2.5 -7,-3.0 -2,-0.3 2,-0.5 -0.931 37.9-113.5-146.8 165.8 -11.2 -5.0 23.1 21 21 A E E -D 12 0B 124 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.903 38.3-179.5-105.3 130.2 -7.6 -5.0 24.2 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-2.8 -2,-0.5 2,-0.5 -0.951 26.0-122.8-134.8 154.7 -5.2 -2.6 22.4 23 23 A L E -Df 10 84B 8 60,-3.2 62,-3.0 -2,-0.3 2,-0.9 -0.819 20.7-132.6 -97.2 127.0 -1.6 -1.6 22.5 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.709 33.8-173.7 -79.3 108.4 -0.6 2.0 23.2 25 25 A D > + 0 0 16 60,-2.4 3,-1.4 -2,-0.9 62,-0.3 -0.865 25.7 179.4-116.9 102.6 1.9 2.5 20.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.2 1,-0.3 -1,-0.1 0.559 85.2 63.7 -74.1 -9.3 3.9 5.8 20.2 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.336 88.4 85.0 -95.4 5.5 5.7 4.4 17.2 28 28 A A < - 0 0 17 -3,-1.4 59,-2.9 57,-0.2 60,-0.2 -0.938 56.7-164.9-111.7 126.8 2.5 4.3 15.1 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.894 79.3 36.5 -71.3 -37.9 1.1 7.3 13.3 30 30 A D S S- 0 0 72 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.622 82.2-110.7-115.7 171.3 -2.2 5.6 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.876 30.1-172.0-102.8 122.6 -4.7 3.4 14.8 32 32 A V E -gH 76 84B 7 52,-1.4 52,-3.3 -2,-0.5 2,-0.3 -0.973 1.9-170.6-122.7 119.6 -5.1 -0.2 13.3 33 33 A I E -g 77 0B 2 43,-3.3 45,-2.3 -2,-0.5 3,-0.1 -0.799 31.4 -99.2-108.2 148.1 -7.8 -2.5 14.7 34 34 A E E -g 78 0B 72 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.240 62.6 -69.1 -61.8 152.5 -8.2 -6.2 13.9 35 35 A E S S+ 0 0 147 43,-0.6 2,-0.3 45,-0.1 -1,-0.2 -0.190 78.3 137.2 -48.2 122.6 -10.8 -7.1 11.3 36 36 A M - 0 0 32 -3,-0.1 2,-0.6 2,-0.0 -3,-0.1 -0.965 57.7 -86.4-160.4 168.7 -14.3 -6.4 12.6 37 37 A N - 0 0 91 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.776 44.1-179.8 -90.6 116.3 -17.7 -4.9 11.6 38 38 A L - 0 0 13 -2,-0.6 39,-0.0 2,-0.1 -2,-0.0 -0.954 29.2-112.7-118.4 137.0 -17.8 -1.1 12.1 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.281 76.3 30.7 -62.8 149.5 -20.9 1.1 11.4 40 40 A G S S- 0 0 62 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.228 95.2 -43.5 95.5 176.4 -20.6 3.6 8.5 41 41 A K - 0 0 92 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.389 49.1-164.1 -82.5 158.9 -18.8 3.8 5.2 42 42 A W - 0 0 113 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.988 11.0-146.8-143.6 152.0 -15.1 2.9 4.6 43 43 A K E -I 58 0B 52 15,-1.6 15,-2.7 -2,-0.3 2,-0.1 -0.962 30.5-110.9-120.8 134.1 -12.5 3.6 1.9 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.409 43.8 172.2 -65.9 138.1 -9.8 1.0 1.0 45 45 A K E -I 56 0B 26 11,-2.8 11,-3.3 -2,-0.1 2,-0.4 -0.930 25.6-137.2-141.6 164.9 -6.3 2.0 1.9 46 46 A M E +I 55 0B 130 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.992 21.4 176.1-130.5 124.7 -2.7 0.6 2.0 47 47 A I E -I 54 0B 36 7,-2.0 7,-2.9 -2,-0.4 2,-0.4 -0.876 10.1-157.8-123.3 158.7 -0.3 1.0 4.9 48 48 A G E +I 53 0B 40 -2,-0.3 5,-0.3 5,-0.3 2,-0.1 -0.956 17.7 159.1-146.6 126.6 3.2 -0.5 5.4 49 49 A G E > -I 52 0B 36 3,-1.7 3,-1.3 -2,-0.4 2,-0.2 -0.221 62.9 -38.6-116.3-152.7 5.4 -1.1 8.4 50 50 A I T 3 S+ 0 0 26 1,-0.2 101,-1.2 -2,-0.1 102,-0.6 -0.569 130.4 32.7 -74.8 137.2 8.3 -3.5 8.8 51 51 A G T 3 S- 0 0 31 -2,-0.2 102,-0.3 100,-0.2 2,-0.3 0.114 123.2 -75.1 104.9 -23.4 7.6 -6.7 7.1 52 52 A G E < -I 49 0B 25 -3,-1.3 -3,-1.7 100,-0.2 2,-0.3 -0.803 60.1 -41.6 134.7-173.9 5.6 -5.1 4.3 53 53 A F E -I 48 0B 144 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.3 -0.726 41.5-169.5 -98.8 145.3 2.4 -3.5 3.2 54 54 A I E -I 47 0B 21 -7,-2.9 -7,-2.0 -2,-0.3 2,-0.4 -0.921 24.1-117.3-131.5 154.2 -1.2 -4.6 4.1 55 55 A K E +I 46 0B 72 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.814 38.7 178.7 -93.6 131.4 -4.6 -3.5 2.7 56 56 A V E -I 45 0B 7 -11,-3.3 -11,-2.8 -2,-0.4 2,-0.5 -0.814 30.6-119.4-129.2 167.0 -6.9 -1.9 5.3 57 57 A R E -IJ 44 77B 106 20,-2.4 20,-2.6 -2,-0.3 2,-0.7 -0.948 28.5-142.1-106.7 127.3 -10.4 -0.3 5.5 58 58 A Q E -IJ 43 76B 63 -15,-2.7 -15,-1.6 -2,-0.5 2,-0.5 -0.832 18.1-175.4 -98.2 114.8 -10.4 3.3 6.5 59 59 A Y E - J 0 75B 8 16,-2.6 16,-2.7 -2,-0.7 3,-0.3 -0.927 13.0-151.0-107.3 126.6 -13.2 4.5 8.8 60 60 A D E + 0 0 95 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.603 66.5 11.3 -98.8 158.2 -13.4 8.2 9.7 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.838 78.0 166.9 46.4 48.1 -14.8 9.9 12.8 62 62 A I E - J 0 73B 17 11,-3.0 11,-2.2 -3,-0.3 2,-0.3 -0.795 34.6-128.4 -94.9 125.3 -15.1 6.7 14.9 63 63 A P E - J 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.577 31.0-179.7 -73.6 129.6 -15.6 7.2 18.6 64 64 A V E -EJ 15 71B 6 7,-3.1 7,-1.7 -2,-0.3 2,-0.6 -0.998 19.2-150.8-133.5 135.4 -13.2 5.2 20.7 65 65 A E E -EJ 14 70B 77 -51,-2.1 -51,-1.5 -2,-0.4 2,-0.7 -0.938 13.4-169.5-109.4 112.7 -13.0 5.0 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.1 -2,-0.6 -53,-0.2 -0.889 72.5 -31.1-107.3 107.0 -9.4 4.3 25.8 67 67 A X T 3 S- 0 0 61 -55,-2.0 -1,-0.2 -2,-0.7 -54,-0.1 0.886 127.9 -44.9 54.0 40.2 -9.2 3.5 29.5 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.358 116.0 118.3 87.7 -6.8 -12.3 5.7 30.1 69 69 A H E < - J 0 66B 66 -3,-2.1 -3,-3.2 1,-0.0 -1,-0.2 -0.833 59.8-131.0-100.4 130.4 -11.0 8.5 27.9 70 70 A K E + J 0 65B 81 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.486 30.5 165.1 -80.7 143.2 -13.0 9.6 24.9 71 71 A A E - 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