==== 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 2NXL . COMPND 2 MOLECULE: PROTEASE RETROPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.PRABU-JEYABALAN,E.NALIVAIKA,C.A.SCHIFFER . 207 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 36.7 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 . 22 10.6 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 . 6 2.9 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 . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 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 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 77 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.9 28.1 6.2 -3.8 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.959 360.0-161.7-102.1 126.9 24.4 5.7 -3.6 3 3 A I E -A 197 0A 35 194,-3.1 194,-2.1 -2,-0.5 2,-0.1 -0.954 3.7-151.3-118.7 119.6 23.5 2.6 -1.6 4 4 A T - 0 0 78 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.363 13.8-131.9 -84.3 171.9 20.1 0.9 -1.8 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.112 73.3 105.8-120.8 22.2 18.7 -1.1 1.1 6 6 A W S S+ 0 0 185 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.752 93.8 32.6 -74.5 -21.8 17.5 -4.4 -0.2 7 7 A K S S- 0 0 68 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.878 110.4 -80.3-122.7 160.8 20.5 -5.9 1.5 8 8 A R - 0 0 69 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.357 47.5-115.8 -54.3 134.5 22.3 -4.9 4.7 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.484 50.6 168.3 -77.6 74.6 24.6 -1.9 3.9 10 10 A L E +D 23 0B 73 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.704 6.3 175.8 -88.5 134.3 27.9 -3.7 4.7 11 11 A V E -D 22 0B 17 11,-3.0 11,-2.6 -2,-0.4 2,-0.4 -0.942 33.2-103.8-135.1 161.0 31.1 -2.0 3.7 12 12 A T E -D 21 0B 72 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.677 38.4-172.9 -83.3 134.0 34.8 -2.6 4.1 13 13 A I E -DE 20 66B 0 7,-3.3 7,-2.2 -2,-0.4 2,-0.4 -0.881 16.7-144.0-121.0 157.9 36.6 -0.4 6.7 14 14 A R E +DE 19 65B 122 51,-2.1 51,-2.1 -2,-0.3 2,-0.3 -0.994 29.3 158.7-120.1 128.3 40.3 -0.0 7.5 15 15 A I E > +DE 18 64B 2 3,-2.7 3,-2.6 -2,-0.4 49,-0.1 -0.975 66.6 0.2-151.0 137.5 41.2 0.5 11.2 16 16 A G T 3 S- 0 0 55 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.806 130.9 -59.6 52.2 31.6 44.5 -0.0 13.1 17 17 A G T 3 S+ 0 0 46 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.361 116.9 113.5 80.2 -2.6 45.9 -1.2 9.7 18 18 A Q E < -D 15 0B 123 -3,-2.6 -3,-2.7 0, 0.0 2,-0.3 -0.761 62.4-130.6-108.5 145.4 43.3 -4.0 9.5 19 19 A L E +D 14 0B 103 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.733 33.3 164.1 -92.1 141.2 40.4 -4.5 7.1 20 20 A K E -D 13 0B 59 -7,-2.2 -7,-3.3 -2,-0.3 2,-0.4 -0.944 36.3-115.7-145.9 160.1 36.9 -5.4 8.5 21 21 A E E -D 12 0B 110 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.827 37.5-178.7 -94.3 144.3 33.3 -5.4 7.3 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-3.0 -2,-0.4 2,-0.5 -0.984 25.9-120.3-146.6 157.7 30.9 -3.0 9.0 23 23 A L E -Df 10 84B 1 60,-2.9 62,-2.8 -2,-0.3 2,-0.8 -0.838 21.5-132.0-103.9 121.3 27.2 -2.1 8.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.687 34.4-173.9 -74.7 112.0 26.2 1.5 8.0 25 25 A N > + 0 0 0 60,-2.6 3,-1.5 -2,-0.8 62,-0.3 -0.862 28.4 177.8-124.9 96.6 23.7 2.1 10.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.575 86.1 64.8 -72.3 -10.8 21.7 5.3 10.9 27 27 A G T 3 S+ 0 0 1 81,-0.1 177,-2.9 96,-0.1 2,-0.5 0.248 87.6 84.7 -93.5 13.4 20.0 3.9 14.0 28 28 A A B < -L 203 0C 0 -3,-1.5 59,-3.1 175,-0.3 175,-0.3 -0.961 57.3-165.0-116.3 124.1 23.2 4.0 16.0 29 29 A D S S+ 0 0 20 173,-3.0 59,-1.3 -2,-0.5 2,-0.2 0.888 80.3 31.8 -66.5 -36.9 24.4 7.1 17.8 30 30 A D S S- 0 0 26 172,-0.3 2,-0.5 57,-0.2 57,-0.2 -0.708 85.0-107.9-122.2 167.7 27.9 5.7 18.2 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.4 -0.841 34.5-176.1 -99.2 127.8 30.2 3.3 16.4 32 32 A V E -gH 76 84B 0 52,-1.6 52,-3.1 -2,-0.5 2,-0.3 -0.995 2.3-169.3-128.5 125.0 30.7 -0.1 18.0 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.4 -2,-0.4 47,-0.3 -0.849 31.2 -95.7-111.6 151.2 33.1 -2.7 16.7 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.120 68.7 -62.1 -52.0 154.7 33.6 -6.4 17.6 35 35 A E S S+ 0 0 114 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.170 80.4 134.7 -47.3 127.6 36.2 -7.2 20.2 36 36 A M - 0 0 23 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.967 56.4 -93.0-164.9 163.4 39.7 -6.2 19.0 37 37 A N - 0 0 150 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.748 38.3-178.5 -82.3 132.2 42.9 -4.5 20.1 38 38 A L - 0 0 13 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.988 31.6-105.6-125.2 146.0 43.1 -0.7 19.4 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.321 75.2 17.5 -68.8 150.7 46.1 1.4 20.3 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.2 2,-0.0 2,-0.1 -0.226 96.4 -27.4 93.9-174.5 46.1 3.8 23.2 41 41 A K - 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.451 53.1-169.8 -81.0 146.0 44.0 4.5 26.3 42 42 A W - 0 0 125 -2,-0.1 17,-0.2 17,-0.1 34,-0.0 -0.910 13.6-139.9-131.0 162.7 40.3 3.6 26.6 43 43 A K E -I 58 0B 49 15,-1.8 15,-2.9 -2,-0.3 2,-0.1 -0.978 27.0-112.9-122.0 135.1 37.5 4.3 29.0 44 44 A P E +I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.454 47.1 164.9 -65.5 136.5 34.9 1.8 30.2 45 45 A K E -I 56 0B 55 11,-2.6 11,-3.0 -2,-0.1 2,-0.4 -0.941 29.4-135.8-144.5 163.0 31.4 2.7 28.9 46 46 A M E -I 55 0B 105 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 17.8-173.1-123.4 142.5 28.0 1.2 28.6 47 47 A I E -I 54 0B 0 7,-1.9 7,-2.3 -2,-0.4 2,-0.3 -0.964 8.9-148.7-132.2 151.2 25.7 1.5 25.5 48 48 A G E +Ij 53 202B 0 153,-2.2 155,-2.9 -2,-0.3 2,-0.3 -0.741 26.4 136.3-120.2 160.6 22.1 0.3 25.0 49 49 A G E > -I 52 0B 10 3,-1.5 3,-1.7 -2,-0.3 2,-0.3 -0.852 65.3 -23.1-165.3-151.5 19.8 -0.9 22.3 50 50 A I T 3 S+ 0 0 3 153,-0.4 101,-1.8 155,-0.4 102,-0.6 -0.566 132.0 28.4 -69.5 134.0 17.2 -3.6 21.7 51 51 A G T 3 S- 0 0 29 -2,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.389 122.0 -94.5 91.3 -5.9 17.9 -6.3 24.2 52 52 A G E < -I 49 0B 28 -3,-1.7 -3,-1.5 100,-0.1 99,-0.3 -0.684 64.3 -19.3 105.3-150.5 19.4 -3.9 26.8 53 53 A F E -I 48 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.654 41.3-168.3-108.5 154.8 23.0 -2.8 27.6 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-1.9 -2,-0.2 2,-0.4 -0.953 26.9-113.7-132.3 155.9 26.5 -4.0 27.0 55 55 A K E +I 46 0B 172 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.742 40.6 174.8 -87.2 135.9 29.9 -3.0 28.4 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.6 -2,-0.4 2,-0.5 -0.906 33.0-120.0-135.9 163.7 32.3 -1.5 25.9 57 57 A R E -IK 44 77B 41 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.922 29.2-143.5-103.0 127.0 35.8 0.1 25.8 58 58 A Q E -IK 43 76B 46 -15,-2.9 -15,-1.8 -2,-0.5 2,-0.5 -0.876 17.0-175.6 -97.1 118.1 35.7 3.7 24.4 59 59 A Y E - K 0 75B 8 16,-2.4 16,-2.9 -2,-0.6 3,-0.3 -0.951 14.2-151.8-107.4 126.5 38.6 4.8 22.3 60 60 A D E + 0 0 90 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.657 66.5 13.3 -96.5 157.0 38.6 8.5 21.2 61 61 A Q E S+ 0 0 160 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.842 78.9 163.9 53.8 44.4 40.1 10.1 18.1 62 62 A I E - K 0 73B 18 11,-2.8 11,-2.0 -3,-0.3 2,-0.2 -0.823 35.7-127.4 -95.9 122.6 40.7 6.8 16.2 63 63 A P E + K 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.505 34.5 169.7 -69.0 137.0 41.3 7.0 12.5 64 64 A I E -EK 15 71B 6 7,-2.7 7,-2.2 -2,-0.2 2,-0.5 -0.984 26.4-146.0-147.8 133.5 39.1 4.8 10.3 65 65 A E E -EK 14 70B 91 -51,-2.1 -51,-2.1 -2,-0.3 2,-0.6 -0.909 13.0-163.7 -99.9 125.0 38.6 4.7 6.5 66 66 A I E > S-EK 13 69B 0 3,-3.1 3,-2.0 -2,-0.5 2,-0.4 -0.945 73.9 -34.4-117.3 115.7 35.1 3.8 5.6 67 67 A C T 3 S- 0 0 53 -55,-2.1 -53,-0.1 -2,-0.6 -2,-0.0 -0.672 127.1 -39.4 55.8-124.1 35.1 2.8 2.0 68 68 A G T 3 S+ 0 0 60 -2,-0.4 2,-0.4 -3,-0.1 -1,-0.2 0.178 116.4 110.3-108.5 15.2 37.8 5.2 0.9 69 69 A H E < - K 0 66B 71 -3,-2.0 -3,-3.1 1,-0.0 2,-0.3 -0.791 64.0-130.5 -99.5 136.2 36.6 8.1 3.1 70 70 A K E + K 0 65B 84 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.601 29.4 169.2 -91.5 135.9 38.6 9.2 6.1 71 71 A A E - 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