==== 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 VIRAL PROTEIN 04-DEC-06 2O4K . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.A.ARMSTRONG,S.MUZAMMIL,A.JAKALIAN,P.R.BONNEAU,V.SCHMELMER, . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10001.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 . 24 12.1 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 . 7 3.5 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 . 0 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 . 2 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 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 80 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.4 29.6 3.7 18.1 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.971 360.0-161.4-106.5 122.3 29.5 6.1 21.0 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.907 4.6-150.7-109.1 114.2 28.5 9.6 19.9 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.354 12.9-133.9 -77.0 167.1 29.4 12.5 22.3 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.118 73.8 108.6-117.2 20.3 27.2 15.6 22.3 6 6 A W S S+ 0 0 173 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.833 93.6 25.1 -62.0 -33.3 29.8 18.4 22.2 7 7 A K S S- 0 0 164 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.784 111.2 -71.7-122.7 168.4 28.7 18.9 18.6 8 8 A R - 0 0 125 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.424 51.1-118.1 -58.4 131.5 25.4 18.2 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.522 49.8 168.6 -77.2 76.9 25.1 14.4 16.2 10 10 A L E +D 23 0B 67 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.759 4.9 172.0 -92.8 132.8 25.1 14.5 12.4 11 11 A V E -D 22 0B 16 11,-2.8 11,-2.7 -2,-0.4 2,-0.4 -0.897 35.4 -99.7-133.2 164.2 25.6 11.2 10.5 12 12 A T E -D 21 0B 84 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.720 38.5-175.1 -83.2 133.3 25.4 10.0 7.0 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.0 -2,-0.4 2,-0.4 -0.849 16.6-144.8-117.8 160.5 22.2 8.2 5.9 14 14 A K E +DE 19 65B 99 51,-2.3 51,-2.5 -2,-0.3 2,-0.3 -0.998 28.5 159.7-125.4 126.3 21.3 6.5 2.6 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.0 -2,-0.4 49,-0.1 -0.971 65.8 -5.2-150.3 130.4 17.8 6.8 1.4 16 16 A G T 3 S- 0 0 56 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.813 128.7 -56.5 54.4 35.2 16.3 6.3 -2.1 17 17 A G T 3 S+ 0 0 76 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.468 115.9 115.1 78.5 3.5 19.8 5.8 -3.5 18 18 A Q E < -D 15 0B 81 -3,-2.0 -3,-2.4 2,-0.0 2,-0.5 -0.855 60.6-138.6-109.0 138.1 20.9 9.2 -2.1 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.869 33.5 168.6 -92.4 129.9 23.5 10.0 0.6 20 20 A K E -D 13 0B 40 -7,-2.0 -7,-2.9 -2,-0.5 2,-0.4 -0.926 35.3-119.0-137.0 155.3 22.4 12.8 3.0 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.839 38.9 178.1 -93.9 136.0 23.5 14.2 6.3 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.5 -0.978 28.7-116.5-140.8 156.3 21.0 13.9 9.1 23 23 A L E -Df 10 84B 6 60,-3.0 62,-2.9 -2,-0.3 2,-0.7 -0.781 21.4-133.2 -93.2 124.1 20.6 14.8 12.8 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.662 36.4-172.4 -73.2 111.6 20.2 11.9 15.4 25 25 A D > + 0 0 1 60,-2.9 3,-1.7 -2,-0.7 62,-0.3 -0.827 30.3 176.5-125.4 95.8 17.3 13.5 17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.688 86.0 63.4 -68.3 -16.8 15.9 12.0 20.5 27 27 A G T 3 S+ 0 0 14 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.318 89.0 87.0 -86.1 5.0 13.6 15.0 20.8 28 28 A A < - 0 0 15 -3,-1.7 59,-3.2 57,-0.2 60,-0.2 -0.936 54.9-167.4-112.8 123.2 11.8 14.0 17.5 29 29 A D S S+ 0 0 53 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.858 79.9 38.6 -66.1 -35.4 8.8 11.6 17.4 30 30 A D S S- 0 0 47 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.697 80.1-118.1-120.8 160.2 9.2 11.4 13.7 31 31 A T - 0 0 1 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.899 35.5-177.8 -98.4 126.6 11.9 11.3 10.9 32 32 A V E -gH 76 84B 3 52,-1.5 52,-3.0 -2,-0.5 2,-0.3 -0.992 4.2-169.7-135.7 125.4 11.6 14.3 8.6 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.3 -0.828 29.4-100.8-113.8 150.6 13.7 15.0 5.6 34 34 A E S S- 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.163 72.6 -53.1 -57.7 161.2 14.1 18.0 3.3 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.097 80.1 137.5 -51.0 130.5 12.3 17.9 0.0 36 36 A M - 0 0 17 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.961 52.5 -97.1-161.0 165.2 13.0 14.7 -2.0 37 37 A S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.742 37.6 179.1 -90.6 137.6 11.2 12.1 -4.1 38 38 A L - 0 0 12 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.978 27.0-111.2-132.5 152.9 10.2 8.8 -2.5 39 39 A P S S+ 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.385 71.3 23.0 -80.8 158.5 8.4 5.8 -4.0 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.239 96.4 -31.0 89.7-172.5 4.9 4.7 -3.2 41 41 A R - 0 0 230 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.398 53.8-174.2 -84.2 159.1 1.8 6.3 -1.7 42 42 A W - 0 0 132 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.927 11.3-156.5-143.4 166.4 1.8 9.2 0.8 43 43 A K E -I 58 0B 112 15,-1.2 15,-3.1 -2,-0.3 2,-0.1 -0.984 31.4 -99.5-144.6 149.7 -0.6 11.2 2.9 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.348 38.4 179.0 -71.4 151.6 -0.4 14.7 4.4 45 45 A K E -I 56 0B 71 11,-2.1 11,-2.9 -2,-0.1 2,-0.5 -0.984 23.2-137.8-146.3 145.8 0.5 15.3 8.0 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.945 23.7-171.4-102.9 129.7 1.0 18.3 10.2 47 47 A I E -I 54 0B 18 7,-2.5 7,-2.5 -2,-0.5 2,-0.4 -0.949 7.4-148.5-121.8 145.4 4.0 18.2 12.5 48 48 A G E +I 53 0B 48 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.901 24.5 149.0-121.1 141.3 4.8 20.7 15.2 49 49 A G E > -I 52 0B 22 3,-2.7 3,-1.7 101,-0.4 100,-0.1 -0.638 64.4 -46.7-142.2-157.9 8.0 21.9 16.8 50 50 A I T 3 S+ 0 0 9 151,-0.5 101,-0.2 1,-0.3 3,-0.1 0.841 132.9 38.7 -48.1 -47.2 9.4 25.1 18.4 51 51 A G T 3 S- 0 0 26 99,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.096 121.1 -92.9-100.5 22.8 8.1 27.6 15.7 52 52 A G E < -I 49 0B 27 -3,-1.7 -3,-2.7 98,-0.3 -1,-0.3 -0.725 65.2 -28.3 101.5-153.6 4.7 26.0 15.1 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.725 40.5-166.4-108.6 149.3 3.6 23.4 12.5 54 54 A I E -I 47 0B 21 -7,-2.5 -7,-2.5 -2,-0.3 2,-0.4 -0.954 24.7-121.3-125.6 151.2 4.7 22.4 9.0 55 55 A K E +I 46 0B 144 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.777 38.0 174.4 -90.3 133.7 2.8 20.3 6.4 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.861 33.8-112.0-133.7 164.6 4.7 17.2 5.3 57 57 A R E -IJ 44 77B 49 20,-2.8 20,-2.2 -2,-0.3 2,-0.6 -0.898 30.0-143.6 -98.3 127.6 4.2 14.1 3.1 58 58 A Q E -IJ 43 76B 30 -15,-3.1 -15,-1.2 -2,-0.5 2,-0.5 -0.845 17.7-176.4 -97.4 117.6 4.1 10.9 5.1 59 59 A Y E - J 0 75B 10 16,-2.6 16,-3.0 -2,-0.6 3,-0.3 -0.955 12.0-153.9-109.6 127.1 5.6 7.8 3.3 60 60 A D E + 0 0 70 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.622 67.1 21.7 -98.3 159.0 5.4 4.4 5.1 61 61 A Q E S+ 0 0 160 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.903 78.2 164.1 57.1 46.6 7.7 1.3 4.9 62 62 A I E - J 0 73B 15 11,-2.7 11,-1.8 -3,-0.3 2,-0.4 -0.838 35.1-130.3 -98.1 133.1 10.7 3.3 3.6 63 63 A L E + J 0 72B 129 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.668 33.1 172.5 -83.0 132.6 14.1 1.6 3.7 64 64 A I E -EJ 15 71B 7 7,-2.6 7,-2.5 -2,-0.4 2,-0.5 -0.993 25.8-147.7-141.2 144.5 16.8 3.7 5.2 65 65 A E E -EJ 14 70B 57 -51,-2.5 -51,-2.3 -2,-0.3 2,-0.6 -0.978 17.0-168.6-114.5 122.0 20.5 3.1 6.1 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.6 -2,-0.5 -53,-0.2 -0.947 70.3 -29.7-116.7 113.4 21.7 5.1 9.1 67 67 A C T 3 S- 0 0 54 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.859 129.5 -43.9 50.4 40.1 25.4 5.1 9.9 68 68 A G T 3 S+ 0 0 57 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.316 116.6 113.0 90.5 -6.2 25.6 1.6 8.4 69 69 A H E < - J 0 66B 71 -3,-2.6 -3,-3.1 0, 0.0 2,-0.2 -0.880 60.3-136.7-106.1 123.5 22.5 0.2 10.0 70 70 A K E + J 0 65B 173 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.535 31.5 163.6 -78.2 140.6 19.5 -0.8 7.9 71 71 A A E - 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