==== 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 HYDROLASE 03-JUL-07 2QI0 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9684.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 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 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 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 71 0, 0.0 198,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 157.1 27.9 22.4 34.6 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.932 360.0-162.8 -99.4 135.2 24.2 22.8 34.4 3 3 A I E -A 197 0A 33 194,-2.9 194,-2.5 -2,-0.4 2,-0.1 -0.979 4.2-155.7-127.0 120.8 23.1 25.9 32.5 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.400 17.0-130.5 -86.5 173.8 19.6 27.5 32.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.187 76.1 104.0-124.4 15.3 18.3 29.7 30.0 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.738 95.5 37.2 -65.5 -22.5 16.9 32.9 31.6 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.876 110.4 -84.1-120.8 158.6 20.1 34.4 30.2 8 8 A R - 0 0 124 -2,-0.3 2,-2.7 1,-0.1 119,-0.1 -0.406 45.1-117.4 -55.0 132.2 21.9 33.6 26.9 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.369 53.3 163.8 -76.8 72.5 24.1 30.6 27.4 10 10 A L E +D 23 0B 59 -2,-2.7 2,-0.3 13,-0.2 13,-0.2 -0.664 9.3 175.0 -89.5 142.5 27.4 32.4 26.7 11 11 A V E -D 22 0B 14 11,-2.5 11,-2.8 -2,-0.3 2,-0.4 -0.970 34.0-103.0-141.7 158.6 30.7 30.8 27.8 12 12 A T E -D 21 0B 82 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.710 37.7-171.6 -82.5 130.6 34.4 31.5 27.4 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.855 15.6-141.9-116.6 155.5 36.2 29.5 24.8 14 14 A R E +DE 19 65B 119 51,-2.1 51,-2.0 -2,-0.3 2,-0.4 -0.985 27.2 163.7-119.1 122.2 40.0 29.2 24.1 15 15 A I E > -D 18 0B 0 3,-2.5 3,-1.7 -2,-0.5 49,-0.1 -0.974 69.8 -10.7-141.8 123.0 41.1 29.0 20.5 16 16 A G T 3 S- 0 0 64 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.857 128.2 -55.4 59.2 36.4 44.6 29.5 19.2 17 17 A G T 3 S+ 0 0 54 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.520 115.9 115.2 78.7 6.3 45.7 30.9 22.6 18 18 A Q E < -D 15 0B 118 -3,-1.7 -3,-2.5 2,-0.0 2,-0.4 -0.904 60.5-135.2-115.3 138.2 42.9 33.5 22.5 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.764 30.5 169.6 -91.6 132.2 39.9 33.8 24.8 20 20 A K E -D 13 0B 57 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.921 34.1-121.0-135.2 156.3 36.5 34.5 23.2 21 21 A E E +D 12 0B 120 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.877 38.3 177.2 -93.7 131.1 32.8 34.6 24.4 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.4 -0.989 27.1-119.5-138.4 154.6 30.6 32.2 22.4 23 23 A L E -Df 10 84B 5 60,-2.7 62,-3.0 -2,-0.3 2,-0.8 -0.752 19.1-131.1 -96.5 127.6 27.0 31.1 22.5 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.697 35.9-176.0 -76.9 110.4 26.0 27.5 23.2 25 25 A D > + 0 0 20 60,-2.6 3,-1.5 -2,-0.8 62,-0.3 -0.860 26.9 178.9-126.9 96.0 23.5 27.0 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.679 86.3 63.1 -68.8 -17.7 21.6 23.8 20.0 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.432 88.3 84.5 -84.6 -0.7 19.9 25.3 16.9 28 28 A A < - 0 0 13 -3,-1.5 59,-2.9 57,-0.2 60,-0.2 -0.910 57.5-167.1-104.2 121.8 23.2 25.5 15.1 29 29 A D S S+ 0 0 51 -2,-0.6 59,-1.3 57,-0.2 2,-0.2 0.869 77.7 41.7 -66.9 -36.3 24.4 22.4 13.2 30 30 A D S S- 0 0 60 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.652 83.3-114.9-115.0 166.0 27.8 24.0 12.8 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.884 36.8-178.7-102.1 123.0 30.3 26.1 14.9 32 32 A V E -gH 76 84B 2 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.987 6.8-168.7-132.7 123.1 30.8 29.6 13.4 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.1 -2,-0.4 47,-0.2 -0.829 30.1-101.8-110.6 149.9 33.1 32.3 14.7 34 34 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.179 69.9 -55.2 -58.0 162.6 33.3 36.0 13.8 35 35 A E S S+ 0 0 121 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.100 81.8 137.2 -50.3 123.9 36.0 37.0 11.5 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.957 53.2 -96.9-156.4 167.7 39.4 35.9 12.9 37 37 A N + 0 0 146 -2,-0.3 -2,-0.0 40,-0.0 0, 0.0 -0.841 37.5 174.6 -94.1 129.2 42.7 34.4 11.7 38 38 A L - 0 0 19 -2,-0.5 -2,-0.0 2,-0.1 2,-0.0 -0.965 29.6-112.1-126.2 150.2 43.3 30.7 12.1 39 39 A P S S+ 0 0 104 0, 0.0 -23,-0.0 0, 0.0 0, 0.0 -0.279 70.0 27.5 -76.2 164.2 46.3 28.7 10.8 40 40 A G S S- 0 0 64 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 0.010 97.0 -31.2 79.4 176.9 46.3 26.1 8.1 41 41 A K - 0 0 94 1,-0.0 19,-0.5 18,-0.0 2,-0.3 -0.258 53.3-171.0 -69.8 147.7 44.2 25.5 5.0 42 42 A W - 0 0 125 17,-0.1 17,-0.2 34,-0.0 34,-0.0 -0.896 12.9-141.1-130.4 163.5 40.5 26.3 4.7 43 43 A K E -I 58 0B 45 15,-1.3 15,-2.6 -2,-0.3 2,-0.2 -0.991 25.7-113.1-120.4 138.0 37.8 25.6 2.2 44 44 A P E +I 57 0B 104 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.491 46.5 165.2 -64.9 137.7 35.1 28.0 1.1 45 45 A K E -I 56 0B 26 11,-2.1 11,-2.7 -2,-0.2 2,-0.4 -0.906 28.6-132.4-145.1 167.2 31.7 26.9 2.2 46 46 A M E -I 55 0B 124 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.992 18.1-173.9-126.1 136.7 28.2 28.3 2.5 47 47 A I E -I 54 0B 20 7,-1.8 7,-2.7 -2,-0.4 2,-0.4 -0.961 11.7-143.6-127.7 155.5 25.8 28.0 5.4 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.883 22.9 159.0-121.5 140.5 22.2 29.1 5.8 49 49 A G E > -I 52 0B 27 3,-2.6 3,-1.1 -2,-0.4 100,-0.1 -0.576 60.5 -55.3-136.2-152.7 20.2 30.5 8.7 50 50 A I T 3 S+ 0 0 31 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.869 132.1 40.7 -66.4 -36.6 17.1 32.5 9.4 51 51 A G T 3 S- 0 0 24 99,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.396 121.5 -89.3 -95.1 3.7 18.0 35.5 7.1 52 52 A G E < -I 49 0B 27 -3,-1.1 -3,-2.6 98,-0.5 2,-0.3 -0.870 63.3 -31.0 123.6-156.7 19.5 33.5 4.2 53 53 A F E -I 48 0B 145 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.691 44.4-170.5-106.9 151.4 23.0 32.2 3.3 54 54 A I E -I 47 0B 18 -7,-2.7 -7,-1.8 -2,-0.3 2,-0.4 -0.921 25.1-115.6-130.4 159.1 26.5 33.4 4.0 55 55 A K E +I 46 0B 161 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.800 39.5 173.7 -89.8 137.8 30.0 32.5 2.8 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-2.1 -2,-0.4 2,-0.5 -0.897 33.1-115.7-134.2 167.5 32.4 31.2 5.4 57 57 A R E -IJ 44 77B 44 20,-2.9 20,-2.4 -2,-0.3 2,-0.7 -0.942 28.7-144.2-103.7 127.7 35.9 29.7 5.7 58 58 A Q E -IJ 43 76B 60 -15,-2.6 -15,-1.3 -2,-0.5 2,-0.5 -0.824 16.2-175.3 -99.7 113.8 35.9 26.1 6.9 59 59 A Y E - J 0 75B 8 16,-3.2 16,-2.9 -2,-0.7 3,-0.3 -0.926 14.1-152.3-104.8 126.5 38.8 25.0 9.1 60 60 A D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.663 65.8 15.5 -97.8 156.1 39.0 21.3 10.0 61 61 A Q E S+ 0 0 166 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.889 78.2 163.1 55.3 49.4 40.4 19.6 13.1 62 62 A I E - J 0 73B 21 11,-3.1 11,-1.9 -3,-0.3 2,-0.3 -0.878 35.3-131.3-102.3 122.0 40.7 22.7 15.3 63 63 A P E + J 0 72B 81 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.518 31.1 171.4 -65.7 127.5 41.2 22.4 19.0 64 64 A I E - J 0 71B 3 7,-2.1 7,-2.4 -2,-0.3 2,-0.6 -0.986 24.4-147.1-131.7 133.5 38.8 24.6 21.1 65 65 A E E -EJ 14 70B 73 -51,-2.0 -51,-2.1 -2,-0.3 2,-0.7 -0.900 16.5-164.9 -96.3 119.9 38.4 24.4 24.9 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-1.8 -2,-0.6 -53,-0.2 -0.899 69.7 -30.4-110.6 102.0 34.8 25.2 25.7 67 67 A C T 3 S- 0 0 54 -55,-1.9 -1,-0.2 -2,-0.7 -54,-0.1 0.910 128.2 -43.1 63.1 40.3 34.3 26.0 29.4 68 68 A G T 3 S+ 0 0 57 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.286 118.1 110.4 89.6 -11.9 37.2 23.7 30.4 69 69 A H E < - 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0 0 13 -2,-2.0 -45,-0.2 -47,-0.2 70,-0.1 -0.652 52.3-128.0 -74.6 142.8 27.9 35.5 12.0 81 81 A P S S+ 0 0 81 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.737 91.1 11.8 -60.6 -26.0 26.3 38.1 14.3 82 82 A V S S- 0 0 45 -50,-0.1 2,-0.3 -59,-0.0 -50,-0.1 -0.986 88.7 -94.3-150.7 149.8 27.8 36.2 17.3 83 83 A N - 0 0 12 -62,-0.3 -60,-2.7 -2,-0.3 2,-0.4 -0.555 50.3-166.9 -59.5 126.3 30.3 33.5 18.0 84 84 A I E -fH 23 32B 8 -52,-2.9 -52,-1.6 -2,-0.3 2,-0.7 -0.978 24.9-152.4-129.0 133.7 28.4 30.2 18.2 85 85 A I E -f 24 0B 0 -62,-3.0 -60,-2.6 -2,-0.4 -57,-0.2 -0.889 31.6-167.5 -91.5 113.4 29.3 26.7 19.4 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-1.4 -0.253 37.4 -80.3 -96.0-173.2 27.1 24.3 17.4 87 87 A R H 3> S+ 0 0 27 -59,-2.9 4,-2.2 -62,-0.3 5,-0.3 0.777 117.8 69.2 -62.3 -31.9 26.1 20.6 17.7 88 88 A N H 34 S+ 0 0 42 -59,-1.3 4,-0.4 1,-0.2 -1,-0.3 0.873 116.4 25.8 -56.8 -32.7 29.3 19.3 16.1 89 89 A L H <> S+ 0 0 0 -3,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.781 113.3 64.8-100.6 -32.4 31.3 20.5 19.2 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 4,-0.2 0.887 103.7 50.7 -57.3 -40.8 28.5 20.4 21.8 91 91 A T T ><5S+ 0 0 31 -4,-2.2 3,-1.3 14,-0.2 -1,-0.2 0.880 104.9 56.5 -61.7 -41.9 28.4 16.6 21.2 92 92 A Q T 345S+ 0 0 95 -4,-0.4 -2,-0.2 -5,-0.3 -1,-0.2 0.851 109.0 46.4 -60.5 -35.3 32.2 16.3 21.7 93 93 A I T 3<5S- 0 0 12 -4,-1.7 -1,-0.3 -24,-0.1 -2,-0.2 0.385 119.5-109.9 -91.2 5.6 31.9 17.9 25.1 94 94 A G T < 5 + 0 0 48 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.748 56.4 168.6 80.2 27.9 29.0 15.7 26.1 95 95 A C < + 0 0 2 -5,-2.8 10,-0.4 -6,-0.2 2,-0.3 -0.574 4.5 171.2 -82.9 127.8 26.4 18.5 26.1 96 96 A T E -B 198 0A 16 102,-2.4 102,-2.2 -2,-0.4 2,-0.4 -0.905 32.0-118.2-127.3 162.2 22.7 17.5 26.3 97 97 A L E -BC 197 103A 0 6,-2.7 6,-3.0 -2,-0.3 2,-0.4 -0.818 34.2-175.9 -97.0 144.5 19.3 19.2 26.7 98 98 A N E BC 196 102A 30 98,-2.2 98,-2.8 -2,-0.4 4,-0.2 -0.996 360.0 360.0-146.2 130.8 17.3 18.3 29.8 99 99 A F 0 0 49 2,-1.8 95,-0.2 -2,-0.4 96,-0.1 -0.890 360.0 360.0-157.2 360.0 13.8 19.1 31.2 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 1 B P 0 0 94 0, 0.0 -2,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 169.6 13.6 13.7 29.2 102 2 B Q E -C 98 0A 130 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.988 360.0-163.6-117.3 132.9 17.3 14.0 28.0 103 3 B I E -C 97 0A 34 -6,-3.0 -6,-2.7 -2,-0.4 2,-0.1 -0.960 5.1-151.0-124.2 120.3 18.0 14.9 24.4 104 4 B T - 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