==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAY-07 2Q54 . 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) . 9458.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.6 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 . 22 11.1 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 78 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.6 27.9 6.8 -3.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.942 360.0-162.5-104.0 132.2 24.1 6.2 -3.7 3 3 A I E -A 197 0A 30 194,-3.0 194,-2.4 -2,-0.5 2,-0.1 -0.970 3.2-153.5-122.6 119.2 23.2 3.1 -1.8 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.357 16.1-130.0 -83.8 173.0 19.7 1.5 -2.1 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.078 75.0 105.6-122.8 21.7 18.3 -0.6 0.7 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.742 95.3 31.3 -69.6 -25.7 17.1 -3.9 -0.9 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.860 110.9 -80.1-122.2 162.8 20.2 -5.4 0.8 8 8 A R - 0 0 118 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.434 46.6-116.7 -60.2 134.6 21.9 -4.5 4.0 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.414 53.2 164.5 -76.3 69.6 24.2 -1.4 3.3 10 10 A L E +D 23 0B 89 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.738 9.1 176.1 -90.3 134.1 27.4 -3.3 4.1 11 11 A V E -D 22 0B 13 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.933 34.1-103.6-134.9 158.3 30.7 -1.7 3.0 12 12 A T E -D 21 0B 63 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.670 38.5-171.5 -80.7 134.1 34.4 -2.5 3.3 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.2 -2,-0.4 2,-0.5 -0.898 15.4-141.6-120.4 157.8 36.2 -0.4 5.9 14 14 A R E +DE 19 65B 109 51,-2.0 51,-2.3 -2,-0.3 2,-0.3 -0.986 28.1 161.2-121.5 125.3 39.9 -0.1 6.6 15 15 A I E > S-D 18 0B 1 3,-2.4 3,-1.8 -2,-0.5 49,-0.1 -0.960 70.7 -7.3-149.0 122.9 41.0 0.3 10.2 16 16 A G T 3 S- 0 0 63 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.848 128.0 -58.5 59.3 36.2 44.5 -0.4 11.5 17 17 A G T 3 S+ 0 0 56 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.446 115.4 115.7 73.3 2.1 45.5 -1.8 8.1 18 18 A Q E < -D 15 0B 120 -3,-1.8 -3,-2.4 2,-0.0 2,-0.4 -0.822 59.9-136.5-107.8 142.1 42.8 -4.4 8.3 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.828 29.8 167.2 -97.4 133.8 39.7 -4.7 6.1 20 20 A K E -D 13 0B 49 -7,-2.2 -7,-2.9 -2,-0.4 2,-0.5 -0.932 35.4-117.8-136.9 157.2 36.3 -5.5 7.6 21 21 A E E +D 12 0B 101 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.879 38.5 179.9 -95.7 135.1 32.7 -5.4 6.4 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.5 -0.973 26.8-117.3-140.7 151.8 30.6 -2.9 8.3 23 23 A L E -Df 10 84B 6 60,-3.1 62,-3.3 -2,-0.3 2,-0.7 -0.738 18.8-134.4 -93.3 124.5 27.0 -1.8 8.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.709 36.1-173.9 -76.4 111.8 26.1 1.8 7.4 25 25 A D > + 0 0 15 60,-2.6 3,-1.7 -2,-0.7 62,-0.3 -0.835 30.3 176.7-129.0 94.3 23.6 2.4 10.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.676 86.0 63.6 -68.1 -20.0 21.5 5.5 10.5 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.272 89.3 85.2 -85.3 9.0 19.7 4.0 13.6 28 28 A A < - 0 0 15 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.958 56.4-166.1-116.1 125.8 23.0 3.9 15.6 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.870 79.0 37.7 -66.6 -38.6 24.3 6.9 17.6 30 30 A D S S- 0 0 69 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.721 82.4-112.9-120.3 160.4 27.7 5.2 17.9 31 31 A T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.835 35.9-175.8 -93.8 126.0 30.1 3.1 15.9 32 32 A V E -gH 76 84B 5 52,-1.7 52,-3.0 -2,-0.5 2,-0.3 -0.978 3.9-169.3-132.6 119.6 30.5 -0.4 17.3 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.2 -2,-0.4 47,-0.3 -0.809 29.5-102.2-110.3 148.3 32.9 -3.0 16.1 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.160 67.6 -58.8 -58.7 160.3 33.2 -6.7 16.9 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.140 80.6 138.5 -49.6 129.3 35.9 -7.7 19.3 36 36 A M - 0 0 29 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.967 54.1 -94.3-163.8 162.9 39.3 -6.7 17.9 37 37 A N + 0 0 156 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.780 39.8 174.4 -89.5 131.2 42.7 -5.3 19.0 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.995 28.8-116.8-131.2 142.2 43.1 -1.5 18.7 39 39 A P + 0 0 108 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.337 69.5 36.1 -76.7 160.3 46.1 0.5 19.9 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.1 -2,-0.1 2,-0.1 -0.252 95.9 -40.2 96.1 177.2 46.0 3.2 22.6 41 41 A K - 0 0 93 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.373 53.9-166.3 -72.6 153.4 44.1 3.7 25.8 42 42 A W - 0 0 123 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.955 12.6-137.4-135.0 161.4 40.4 2.8 26.0 43 43 A K E -I 58 0B 43 15,-1.8 15,-3.1 -2,-0.3 2,-0.2 -0.965 25.2-116.8-115.5 133.1 37.6 3.6 28.5 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.497 47.3 165.1 -61.8 135.9 35.1 1.1 29.7 45 45 A K E -I 56 0B 26 11,-2.3 11,-2.8 -2,-0.2 2,-0.4 -0.939 29.6-133.0-145.6 166.4 31.6 2.1 28.7 46 46 A M E -I 55 0B 129 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 19.1-175.7-125.3 141.1 28.1 0.7 28.3 47 47 A I E -I 54 0B 22 7,-2.0 7,-2.6 -2,-0.4 2,-0.3 -0.960 15.0-135.7-132.6 155.3 25.7 1.0 25.4 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.820 23.1 168.6-113.4 148.8 22.1 -0.0 24.9 49 49 A G E > -I 52 0B 24 3,-2.2 3,-0.9 -2,-0.3 102,-0.1 -0.678 55.5 -67.2-140.1-167.2 20.4 -1.7 21.9 50 50 A I T 3 S+ 0 0 30 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.787 131.5 37.4 -64.3 -27.9 17.2 -3.4 21.0 51 51 A G T 3 S- 0 0 23 99,-2.3 2,-0.3 1,-0.3 -1,-0.2 0.419 123.6 -80.3-106.2 0.7 17.9 -6.4 23.3 52 52 A G E < -I 49 0B 26 -3,-0.9 -3,-2.2 98,-0.7 -1,-0.3 -0.885 63.6 -37.2 135.0-162.4 19.5 -4.6 26.3 53 53 A F E -I 48 0B 146 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.685 43.0-173.0-105.1 150.5 22.9 -3.2 27.4 54 54 A I E -I 47 0B 21 -7,-2.6 -7,-2.0 -2,-0.3 2,-0.4 -0.911 26.3-113.4-133.1 160.9 26.4 -4.4 26.8 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.817 39.5 174.1 -94.0 135.8 29.9 -3.4 27.9 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-2.3 -2,-0.4 2,-0.5 -0.845 32.9-116.0-133.4 168.4 32.3 -2.0 25.3 57 57 A R E -IJ 44 77B 38 20,-2.5 20,-2.1 -2,-0.3 2,-0.7 -0.956 28.6-142.8-105.9 125.7 35.7 -0.4 25.1 58 58 A Q E -IJ 43 76B 60 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.5 -0.825 16.6-174.2 -96.4 116.3 35.8 3.2 24.0 59 59 A Y E - J 0 75B 9 16,-2.8 16,-2.8 -2,-0.7 3,-0.3 -0.940 12.6-152.3-105.3 124.8 38.6 4.2 21.7 60 60 A D E + 0 0 83 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.676 67.3 14.5 -98.3 151.6 38.8 7.9 20.8 61 61 A Q E S+ 0 0 139 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.885 77.8 161.8 58.5 48.4 40.3 9.5 17.7 62 62 A I E - J 0 73B 21 11,-2.9 11,-2.1 -3,-0.3 2,-0.3 -0.878 35.0-132.0-101.9 120.5 40.5 6.4 15.6 63 63 A P E + J 0 72B 79 0, 0.0 -47,-0.4 0, 0.0 2,-0.4 -0.556 28.9 173.8 -68.9 131.0 40.9 6.7 11.8 64 64 A I E - J 0 71B 4 7,-2.1 7,-1.9 -2,-0.3 2,-0.6 -0.993 22.7-147.1-133.8 133.3 38.6 4.5 9.7 65 65 A E E -EJ 14 70B 73 -51,-2.3 -51,-2.0 -2,-0.4 2,-0.6 -0.908 17.1-167.6 -99.1 120.9 38.4 4.7 5.9 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.9 -2,-0.6 -53,-0.2 -0.936 72.0 -24.9-115.8 111.4 34.8 4.0 4.9 67 67 A C T 3 S- 0 0 57 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.881 128.4 -50.7 53.8 37.5 34.3 3.4 1.2 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.564 114.9 119.5 75.9 8.3 37.4 5.5 0.6 69 69 A H E < - J 0 66B 64 -3,-1.9 -3,-3.1 2,-0.0 2,-0.3 -0.922 61.7-126.6-105.7 133.3 36.2 8.4 2.8 70 70 A K E + J 0 65B 78 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.573 31.5 169.3 -83.0 133.4 38.2 9.3 5.8 71 71 A A E - 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0 0 12 -62,-0.4 -60,-3.1 -2,-0.3 2,-0.5 -0.609 48.3-163.3 -71.9 127.9 30.3 -4.2 12.7 84 84 A I E -fH 23 32B 14 -52,-3.0 -52,-1.7 -2,-0.4 2,-0.7 -0.967 20.1-157.0-125.7 124.5 28.3 -1.0 12.8 85 85 A I E -f 24 0B 0 -62,-3.3 -60,-2.6 -2,-0.5 -57,-0.2 -0.912 29.2-165.5 -95.9 113.3 29.2 2.4 11.4 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.1 3,-1.5 -0.282 36.4 -84.4 -96.3-177.2 27.0 4.9 13.4 87 87 A R H 3> S+ 0 0 26 -59,-3.1 4,-2.3 -62,-0.3 5,-0.3 0.773 117.7 69.8 -60.1 -31.5 26.0 8.5 13.0 88 88 A N H 34 S+ 0 0 43 -59,-1.2 4,-0.4 1,-0.2 -1,-0.3 0.859 115.8 26.2 -56.1 -34.7 29.2 9.8 14.7 89 89 A L H <> S+ 0 0 0 -3,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.748 113.7 64.7 -98.9 -29.1 31.2 8.7 11.6 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 3,-0.2 0.909 103.0 50.9 -60.8 -39.7 28.4 8.8 9.0 91 91 A T T ><5S+ 0 0 27 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.888 104.2 58.3 -63.1 -39.0 28.3 12.6 9.5 92 92 A Q T 345S+ 0 0 93 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.852 107.7 46.1 -60.9 -35.5 32.1 12.8 9.0 93 93 A I T 3<5S- 0 0 11 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.330 119.2-109.8 -91.4 7.3 31.8 11.2 5.5 94 94 A G T < 5 + 0 0 50 -3,-1.5 2,-0.2 1,-0.2 -3,-0.2 0.728 57.0 169.3 77.5 24.8 28.9 13.5 4.5 95 95 A C < + 0 0 3 -5,-2.6 10,-0.4 -6,-0.2 2,-0.3 -0.497 4.7 171.6 -77.4 132.7 26.3 10.7 4.6 96 96 A T E -B 198 0A 17 102,-2.4 102,-2.2 -2,-0.2 2,-0.4 -0.932 32.5-118.2-132.4 160.8 22.6 11.6 4.3 97 97 A L E -BC 197 103A 0 6,-2.5 6,-3.1 -2,-0.3 2,-0.4 -0.841 34.4-174.7 -95.3 137.8 19.2 9.9 3.9 98 98 A N E BC 196 102A 31 98,-2.3 98,-2.8 -2,-0.4 4,-0.2 -0.998 360.0 360.0-138.7 133.5 17.3 10.8 0.8 99 99 A F 0 0 51 2,-1.9 3,-0.1 -2,-0.4 -1,-0.1 0.207 360.0 360.0-155.9 360.0 13.8 9.9 -0.5 100 !* 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 81 0, 0.0 -2,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 175.0 13.5 15.3 1.5 102 2 B Q E -C 98 0A 125 -4,-0.2 2,-0.5 -3,-0.1 -4,-0.2 -0.982 360.0-162.6-114.9 132.5 17.1 15.1 2.6 103 3 B I E -C 97 0A 33 -6,-3.1 -6,-2.5 -2,-0.4 2,-0.0 -0.953 5.8-150.6-120.8 114.1 17.8 14.1 6.2 104 4 B T - 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