==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE SUBSTRATE 17-NOV-06 2NXD . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,E.NALIVAIKA,C.A.SCHIFFER . 206 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9165.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 35.9 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 2.9 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 . 27 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.4 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 . 2 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 . 4 4 1 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 0 2 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 75 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-180.0 27.5 6.3 -3.8 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.989 360.0-163.0-116.0 130.0 23.8 5.7 -3.2 3 3 A I E -A 197 0A 30 194,-2.9 194,-2.5 -2,-0.5 2,-0.2 -0.952 4.0-153.7-118.2 122.9 22.9 2.6 -1.3 4 4 A T - 0 0 73 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.453 15.6-129.5 -89.7 172.5 19.4 1.2 -1.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.245 76.0 105.1-120.5 16.7 18.0 -0.9 1.4 6 6 A W S S+ 0 0 192 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.816 96.9 29.6 -59.1 -32.1 16.5 -4.0 -0.1 7 7 A K S S- 0 0 65 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.819 111.2 -76.3-119.9 165.8 19.6 -5.7 1.4 8 8 A R - 0 0 75 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.394 45.8-119.0 -57.1 134.8 21.7 -4.8 4.5 9 9 A P + 0 0 3 0, 0.0 15,-3.0 0, 0.0 2,-0.4 -0.440 51.8 163.4 -76.8 68.5 23.9 -1.8 3.8 10 10 A L E +D 23 0B 80 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.770 9.2 174.1 -91.4 130.5 27.2 -3.7 4.4 11 11 A V E -D 22 0B 14 11,-2.9 11,-2.9 -2,-0.4 2,-0.4 -0.911 34.4-102.3-132.9 162.2 30.3 -2.0 3.2 12 12 A T E -D 21 0B 62 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.715 37.8-172.4 -87.8 130.6 34.0 -2.6 3.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.877 15.1-142.8-117.0 156.3 36.0 -0.5 5.8 14 14 A R E +DE 19 65B 129 51,-2.4 51,-2.3 -2,-0.3 2,-0.4 -0.986 27.0 161.7-119.9 123.8 39.7 -0.2 6.4 15 15 A I E > S-D 18 0B 2 3,-2.7 3,-2.5 -2,-0.5 49,-0.1 -0.988 71.1 -7.3-142.6 131.0 41.0 0.2 9.9 16 16 A G T 3 S- 0 0 66 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.827 127.7 -59.7 52.8 35.3 44.6 -0.5 11.0 17 17 A G T 3 S+ 0 0 47 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.499 114.5 122.3 71.7 4.0 45.4 -1.8 7.6 18 18 A Q E < -D 15 0B 113 -3,-2.5 -3,-2.7 2,-0.0 2,-0.4 -0.828 56.8-140.0 -99.3 137.1 42.7 -4.5 8.2 19 19 A L E +D 14 0B 113 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.794 29.8 166.5 -94.0 136.0 39.7 -4.9 5.9 20 20 A K E -D 13 0B 45 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.5 -0.954 35.6-118.9-142.7 157.5 36.3 -5.6 7.5 21 21 A E E +D 12 0B 102 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.886 37.7 179.2 -97.2 132.5 32.6 -5.6 6.5 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.9 -2,-0.5 2,-0.5 -0.972 27.3-118.9-136.5 153.3 30.5 -3.1 8.5 23 23 A L E -Df 10 84B 1 60,-3.2 62,-3.0 -2,-0.3 2,-0.8 -0.775 20.0-133.4 -92.9 122.2 26.8 -2.1 8.6 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.5 62,-0.2 -0.658 35.7-173.8 -72.4 109.9 25.9 1.5 7.8 25 25 A N > + 0 0 0 60,-2.7 3,-1.7 -2,-0.8 62,-0.3 -0.838 29.8 179.8-126.2 97.5 23.5 2.1 10.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.641 85.6 66.1 -68.6 -11.3 21.5 5.3 11.1 27 27 A G T 3 S+ 0 0 0 177,-0.1 177,-2.5 81,-0.1 2,-0.4 0.382 88.4 80.3 -89.3 3.5 20.0 3.8 14.3 28 28 A A B < -L 203 0C 0 -3,-1.7 59,-2.6 175,-0.3 175,-0.3 -0.931 58.0-164.0-116.4 132.6 23.3 3.8 16.1 29 29 A D S S+ 0 0 19 173,-1.9 59,-1.2 -2,-0.4 2,-0.2 0.850 80.2 35.9 -77.8 -35.4 24.7 7.0 17.7 30 30 A D S S- 0 0 40 172,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.668 85.1-108.3-120.8 167.4 28.2 5.4 17.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.860 34.0-173.8-102.2 125.7 30.4 3.1 15.9 32 32 A V E -gH 76 84B 0 52,-1.8 52,-3.1 -2,-0.5 2,-0.3 -0.984 2.0-172.1-129.4 119.8 30.9 -0.4 17.4 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.1 -2,-0.4 47,-0.2 -0.826 31.4 -99.7-108.0 150.9 33.3 -3.1 16.0 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.200 68.4 -57.5 -60.0 159.6 33.7 -6.7 16.9 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.057 80.0 138.7 -47.1 125.9 36.5 -7.6 19.3 36 36 A M - 0 0 23 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.964 53.4 -96.7-159.5 166.2 39.8 -6.5 17.8 37 37 A N + 0 0 152 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.815 39.3 172.7 -94.5 126.2 43.1 -5.0 18.9 38 38 A L - 0 0 19 -2,-0.5 -2,-0.0 2,-0.1 39,-0.0 -0.959 27.1-120.7-127.8 146.8 43.5 -1.2 18.4 39 39 A P + 0 0 103 0, 0.0 -1,-0.0 0, 0.0 -23,-0.0 -0.133 67.8 46.9 -82.4-177.8 46.5 0.8 19.6 40 40 A G S S- 0 0 66 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 -0.063 97.2 -49.5 76.8 175.5 46.5 3.8 22.0 41 41 A K - 0 0 89 19,-0.1 19,-0.4 2,-0.0 2,-0.3 -0.262 54.3-161.6 -72.0 165.6 44.7 4.0 25.3 42 42 A W - 0 0 120 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.971 11.5-135.8-145.3 159.1 41.1 3.2 25.7 43 43 A K E -I 58 0B 44 15,-1.9 15,-2.3 -2,-0.3 13,-0.1 -0.977 27.6-114.8-115.9 130.1 38.4 4.0 28.3 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.345 45.3 177.0 -58.5 143.4 35.9 1.3 29.5 45 45 A K E -I 56 0B 21 11,-2.1 11,-3.0 2,-0.0 2,-0.4 -0.975 26.0-140.3-148.6 154.5 32.4 2.2 28.5 46 46 A M E +I 55 0B 138 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.975 22.6 176.4-118.5 134.9 28.9 0.9 28.6 47 47 A I E -I 54 0B 9 7,-2.3 7,-3.4 -2,-0.4 2,-0.3 -0.916 12.7-145.4-129.9 163.8 26.4 1.1 25.8 48 48 A G E +Ij 53 202B 22 153,-2.2 155,-2.6 -2,-0.3 5,-0.3 -0.903 18.8 160.9-128.4 157.3 22.8 -0.1 25.2 49 49 A G E > -I 52 0B 6 3,-3.0 3,-1.9 -2,-0.3 155,-0.2 -0.705 62.1 -47.3-148.1-154.5 20.6 -1.4 22.4 50 50 A I T 3 S+ 0 0 5 155,-0.5 101,-0.1 153,-0.5 3,-0.1 0.797 135.8 36.4 -59.4 -32.0 17.4 -3.3 21.8 51 51 A G T 3 S- 0 0 26 99,-1.6 -1,-0.3 1,-0.3 2,-0.3 0.057 121.2 -94.9-112.1 23.0 18.3 -6.1 24.3 52 52 A G E < -I 49 0B 35 -3,-1.9 -3,-3.0 98,-0.2 2,-0.3 -0.735 61.0 -18.7 111.6-148.9 20.1 -4.0 26.9 53 53 A F E -I 48 0B 78 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.757 44.6-173.4-109.2 143.1 23.6 -2.8 27.9 54 54 A I E -I 47 0B 22 -7,-3.4 -7,-2.3 -2,-0.3 2,-0.4 -0.933 26.3-114.8-129.4 158.9 27.1 -4.1 27.0 55 55 A K E +I 46 0B 60 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.745 41.3 167.8 -88.7 135.3 30.7 -3.4 28.1 56 56 A V E -I 45 0B 7 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.860 35.2-116.2-138.7 170.4 33.0 -1.9 25.4 57 57 A R E -IK 44 77B 48 20,-2.6 20,-2.2 -2,-0.3 2,-0.6 -0.970 28.1-143.4-113.4 127.0 36.4 -0.3 25.0 58 58 A Q E -IK 43 76B 62 -15,-2.3 -15,-1.9 -2,-0.5 2,-0.4 -0.848 15.9-174.4 -97.5 118.6 36.4 3.3 23.7 59 59 A Y E - K 0 75B 6 16,-2.8 16,-2.8 -2,-0.6 3,-0.3 -0.935 13.7-149.5-108.1 131.0 39.2 4.4 21.4 60 60 A D E + 0 0 93 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.727 67.2 10.9 -99.5 150.6 39.3 8.1 20.4 61 61 A Q E S+ 0 0 164 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.911 78.3 164.2 56.0 50.7 40.5 9.7 17.2 62 62 A I E - K 0 73B 20 11,-3.0 11,-2.2 -3,-0.3 2,-0.3 -0.884 35.3-128.0-101.6 128.4 40.9 6.5 15.2 63 63 A P E + K 0 72B 82 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.575 33.5 170.7 -76.2 131.3 41.2 6.7 11.4 64 64 A I E - K 0 71B 2 7,-2.9 7,-3.0 -2,-0.3 2,-0.5 -0.990 24.2-146.3-139.0 136.6 38.8 4.6 9.4 65 65 A E E -EK 14 70B 76 -51,-2.3 -51,-2.4 -2,-0.3 2,-0.5 -0.923 13.9-167.9-102.9 126.6 38.1 4.5 5.7 66 66 A I E > S-EK 13 69B 0 3,-3.3 3,-2.9 -2,-0.5 -53,-0.2 -0.958 75.7 -24.2-118.9 115.5 34.6 3.7 4.7 67 67 A C T 3 S- 0 0 54 -55,-1.9 -1,-0.2 -2,-0.5 -54,-0.1 0.868 128.7 -51.7 46.2 40.5 34.0 3.0 1.0 68 68 A G T 3 S+ 0 0 57 1,-0.3 2,-0.4 -56,-0.3 -1,-0.3 0.262 113.7 122.9 84.9 -13.6 37.1 5.0 0.4 69 69 A H E < - K 0 66B 74 -3,-2.9 -3,-3.3 1,-0.0 2,-0.4 -0.707 59.9-129.1 -88.9 133.2 35.9 8.0 2.5 70 70 A K E + K 0 65B 164 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.638 30.8 170.7 -90.2 130.1 38.2 9.0 5.3 71 71 A A E - 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