==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUN-10 3NDX . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR S.GEREMIA,F.M.OLAJUYIGBE,N.DEMITRI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10186.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 24 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 2 3 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 A P 0 0 93 0, 0.0 198,-2.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 163.2 37.5 15.1 29.4 2 2 A Q E -A 198 0A 122 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.976 360.0-163.6-118.3 134.0 34.0 15.0 28.0 3 3 A I E -A 197 0A 33 194,-3.1 194,-2.7 -2,-0.4 2,-0.1 -0.978 8.5-150.6-123.3 119.6 33.3 14.1 24.4 4 4 A T - 0 0 65 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.321 14.8-130.7 -79.3 172.9 29.9 14.8 22.9 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.152 73.8 109.1-119.2 18.6 28.5 12.7 20.1 6 6 A W S S+ 0 0 190 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.826 94.7 18.7 -62.8 -31.8 27.5 15.3 17.5 7 7 A K S S- 0 0 163 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.821 113.3 -65.3-128.8 170.3 30.4 14.1 15.4 8 8 A R - 0 0 131 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.345 52.2-118.6 -55.6 135.4 32.4 10.9 15.5 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.462 49.4 168.4 -82.6 77.3 34.4 10.7 18.7 10 10 A L E +D 23 0B 86 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.738 6.0 171.0 -93.5 134.9 37.9 10.7 17.2 11 11 A V E -D 22 0B 16 11,-2.6 11,-2.8 -2,-0.4 2,-0.4 -0.905 37.5 -96.3-133.2 166.7 41.0 11.3 19.3 12 12 A T E -D 21 0B 63 -2,-0.3 55,-2.7 9,-0.2 56,-0.3 -0.685 40.6-173.5 -86.4 138.0 44.7 11.0 18.8 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.867 17.7-143.4-122.4 160.2 46.4 7.7 19.8 14 14 A K E +DE 19 65B 101 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.991 31.5 156.2-124.5 122.4 50.0 6.7 19.9 15 15 A I E > +DE 18 64B 1 3,-2.7 3,-2.1 -2,-0.5 49,-0.1 -0.990 65.3 0.5-146.0 134.8 50.8 3.1 18.9 16 16 A G T 3 S- 0 0 52 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.751 129.7 -57.7 65.3 19.8 54.0 1.5 17.6 17 17 A G T 3 S+ 0 0 77 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.546 117.2 111.2 81.0 10.1 55.8 4.9 17.8 18 18 A Q E < -D 15 0B 99 -3,-2.1 -3,-2.7 2,-0.0 2,-0.4 -0.927 64.1-133.4-120.1 143.8 53.1 6.4 15.4 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.816 35.7 164.6 -90.7 135.8 50.4 9.0 16.0 20 20 A K E -D 13 0B 28 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.906 37.0-115.3-141.6 162.8 47.0 8.1 14.5 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.874 38.8 179.1 -98.1 141.5 43.4 9.2 14.8 22 22 A A E -Df 11 83B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.5 -0.987 28.0-116.9-147.8 154.1 40.9 6.6 16.3 23 23 A L E -Df 10 84B 11 60,-3.1 62,-3.1 -2,-0.3 2,-0.7 -0.753 21.6-133.5 -90.0 128.9 37.3 6.3 17.2 24 24 A L E - f 0 85B 1 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.709 34.8-172.0 -82.6 113.8 36.3 5.8 20.8 25 25 A D > + 0 0 15 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.847 29.8 179.4-124.6 100.4 33.8 2.9 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.677 87.1 62.2 -68.7 -18.2 31.6 1.6 23.1 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.360 88.2 84.4 -88.4 5.2 30.1 -0.8 20.6 28 28 A A < - 0 0 16 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.938 56.8-165.1-109.3 126.0 33.4 -2.6 20.0 29 29 A D S S+ 0 0 57 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.848 78.9 32.2 -67.6 -40.4 34.5 -5.4 22.3 30 30 A D S S- 0 0 60 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.671 85.7-106.7-117.8 168.5 38.0 -5.2 20.9 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.880 29.7-167.1-104.7 128.3 40.4 -2.6 19.4 32 32 A V E -gH 76 84B 9 52,-1.8 52,-3.1 -2,-0.5 2,-0.4 -0.969 4.9-171.5-123.3 121.5 41.0 -2.7 15.7 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.5 3,-0.2 -0.895 29.2-101.3-117.6 142.8 43.9 -0.7 14.1 34 34 A E E -g 78 0B 67 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.113 63.8 -63.4 -54.9 154.6 44.7 -0.1 10.5 35 35 A E S S+ 0 0 100 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 -0.149 71.6 156.2 -45.6 123.1 47.4 -2.1 8.9 36 36 A M - 0 0 15 -3,-0.2 2,-1.8 2,-0.0 -3,-0.1 -0.983 49.8-113.8-153.7 147.4 50.7 -1.4 10.6 37 37 A S + 0 0 118 -2,-0.3 -2,-0.1 -21,-0.1 0, 0.0 -0.490 43.4 177.8 -80.1 61.0 54.0 -3.3 10.9 38 38 A L - 0 0 14 -2,-1.8 2,-0.1 1,-0.1 -2,-0.0 -0.464 29.6-110.8 -70.7 145.7 54.0 -3.9 14.6 39 39 A P + 0 0 110 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 -0.356 67.1 16.0 -73.3 152.9 56.9 -6.0 15.9 40 40 A G S S- 0 0 61 -2,-0.1 -2,-0.0 19,-0.0 2,-0.0 -0.199 92.7 -17.4 94.3-170.5 56.8 -9.4 17.2 41 41 A R + 0 0 241 -2,-0.0 19,-0.4 19,-0.0 2,-0.3 -0.289 53.1 173.6 -78.1 156.3 54.5 -12.4 17.3 42 42 A W - 0 0 124 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.933 23.1-130.8-150.1 167.4 50.8 -12.4 16.6 43 43 A K E -I 58 0B 143 15,-1.9 15,-3.1 -2,-0.3 13,-0.1 -0.990 29.5-109.1-125.3 139.2 47.9 -14.9 16.2 44 44 A P E +I 57 0B 99 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.336 43.5 173.7 -63.9 143.1 45.4 -15.0 13.3 45 45 A K E -I 56 0B 78 11,-2.2 11,-2.7 2,-0.0 2,-0.4 -0.987 26.7-143.4-147.9 155.7 41.9 -14.0 14.2 46 46 A M E -I 55 0B 95 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.992 21.3-173.5-116.7 128.8 38.5 -13.4 12.5 47 47 A I E -I 54 0B 18 7,-2.3 7,-2.5 -2,-0.4 2,-0.4 -0.950 12.2-139.3-128.6 148.0 36.3 -10.5 13.7 48 48 A G E +I 53 0B 47 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.848 22.5 165.8-113.8 137.0 32.8 -9.6 12.7 49 49 A G E > -I 52 0B 20 3,-2.7 3,-1.1 -2,-0.4 2,-0.2 -0.533 59.9 -59.9-120.8-167.3 31.1 -6.3 12.1 50 50 A I T 3 S+ 0 0 24 1,-0.2 99,-0.3 -2,-0.2 102,-0.3 -0.499 132.3 36.1 -66.6 138.8 27.9 -5.3 10.4 51 51 A G T 3 S- 0 0 30 128,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.205 123.0 -79.1 109.8 -45.8 28.6 -6.7 7.0 52 52 A G E < -I 49 0B 27 -3,-1.1 -3,-2.7 98,-0.7 2,-0.3 -0.921 65.0 -33.6 135.2-160.4 30.5 -9.9 8.0 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.718 38.1-168.8-105.7 152.8 34.0 -10.9 9.0 54 54 A I E -I 47 0B 28 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.924 27.2-111.4-131.6 159.4 37.5 -9.8 8.3 55 55 A K E +I 46 0B 162 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.746 40.4 170.9 -91.6 134.0 40.9 -11.3 9.0 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-2.2 -2,-0.4 2,-0.5 -0.877 33.8-118.0-136.1 166.1 43.1 -9.6 11.5 57 57 A R E -IJ 44 77B 51 20,-2.6 20,-2.8 -2,-0.3 2,-0.7 -0.948 27.3-141.9-107.0 124.4 46.4 -10.2 13.3 58 58 A Q E -IJ 43 76B 40 -15,-3.1 -15,-1.9 -2,-0.5 2,-0.5 -0.814 18.8-175.0 -91.9 120.3 46.1 -10.3 17.1 59 59 A Y E - J 0 75B 8 16,-3.0 16,-2.7 -2,-0.7 3,-0.3 -0.934 11.9-149.5-111.3 132.6 48.9 -8.7 19.0 60 60 A D E + 0 0 88 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.655 68.0 16.1-102.9 156.0 49.0 -8.9 22.8 61 61 A Q E S+ 0 0 129 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.847 77.6 170.0 55.6 43.5 50.4 -6.5 25.4 62 62 A I E - J 0 73B 26 11,-2.7 11,-2.2 -3,-0.3 2,-0.4 -0.730 31.8-131.5 -90.2 128.2 50.6 -3.6 23.0 63 63 A I E + J 0 72B 127 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.672 36.1 167.7 -78.3 128.3 51.4 -0.2 24.6 64 64 A I E -EJ 15 71B 2 7,-2.6 7,-2.0 -2,-0.4 2,-0.5 -0.994 27.8-147.1-145.8 139.1 49.0 2.5 23.3 65 65 A E E -EJ 14 70B 61 -51,-2.4 -51,-2.3 -2,-0.3 2,-0.5 -0.921 13.5-165.3-106.1 128.6 48.3 6.0 24.4 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.2 -2,-0.5 -53,-0.2 -0.959 73.0 -28.0-118.0 111.5 44.7 7.2 23.9 67 67 A A T 3 S- 0 0 39 -55,-2.7 -1,-0.1 -2,-0.5 -54,-0.1 0.891 129.1 -45.8 49.4 40.9 44.1 11.0 24.2 68 68 A G T 3 S+ 0 0 50 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.407 115.9 115.9 86.7 -3.7 47.1 11.2 26.5 69 69 A H E < - 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