==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-JUN-11 3SA7 . 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) . 9703.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 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 2 1 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 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 67 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.5 27.9 22.2 34.6 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.946 360.0-163.6-102.4 128.2 24.2 22.7 34.4 3 3 A I E -A 197 0A 30 194,-3.2 194,-2.4 -2,-0.5 2,-0.1 -0.961 3.2-154.6-119.2 118.4 23.3 25.9 32.5 4 4 A T - 0 0 69 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.347 14.9-131.7 -84.0 173.0 19.8 27.5 32.7 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.169 74.8 104.9-123.0 19.3 18.4 29.6 29.9 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.762 95.6 34.6 -68.1 -22.6 17.0 32.8 31.5 7 7 A K S S- 0 0 66 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.847 111.1 -80.4-119.5 163.0 20.1 34.3 30.0 8 8 A R - 0 0 132 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.407 45.1-118.9 -60.5 132.1 22.0 33.5 26.8 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.426 52.2 163.9 -76.0 70.8 24.2 30.5 27.3 10 10 A L E +D 23 0B 89 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.715 9.4 175.6 -87.2 137.5 27.4 32.3 26.6 11 11 A V E -D 22 0B 13 11,-2.6 11,-2.6 -2,-0.4 2,-0.5 -0.938 34.0-101.6-139.6 163.3 30.7 30.7 27.6 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.0 9,-0.2 56,-0.3 -0.767 38.1-171.6 -91.1 122.8 34.4 31.3 27.3 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.1 -2,-0.5 2,-0.4 -0.765 15.0-143.9-109.0 157.2 36.1 29.2 24.7 14 14 A R E +DE 19 65B 142 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.994 26.3 162.8-122.8 125.5 39.9 28.9 24.0 15 15 A I E > S-D 18 0B 2 3,-2.2 3,-1.1 -2,-0.4 49,-0.1 -0.935 72.4 -12.0-148.3 114.2 41.0 28.6 20.4 16 16 A G T 3 S- 0 0 65 47,-0.4 3,-0.1 -2,-0.3 48,-0.1 0.867 127.1 -55.3 60.3 39.4 44.6 29.2 19.4 17 17 A G T 3 S+ 0 0 54 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.536 114.6 118.0 74.4 6.2 45.6 30.7 22.7 18 18 A Q E < -D 15 0B 118 -3,-1.1 -3,-2.2 2,-0.0 2,-0.4 -0.886 57.9-141.5-110.2 135.3 42.7 33.3 22.3 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.821 29.6 166.1 -93.2 134.1 39.8 33.6 24.7 20 20 A K E -D 13 0B 52 -7,-2.1 -7,-2.9 -2,-0.4 2,-0.4 -0.952 35.5-118.7-139.8 158.4 36.4 34.4 23.1 21 21 A E E +D 12 0B 103 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.870 37.0 178.8 -98.9 136.1 32.8 34.3 24.2 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.974 27.0-118.1-140.3 153.5 30.6 31.9 22.3 23 23 A L E -Df 10 84B 13 60,-2.8 62,-3.1 -2,-0.3 2,-0.7 -0.778 19.7-132.0 -96.3 125.0 26.9 30.9 22.4 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.706 35.1-175.1 -76.2 111.6 26.0 27.3 23.1 25 25 A D > + 0 0 16 60,-2.6 3,-1.9 -2,-0.7 62,-0.3 -0.846 25.4 179.0-125.6 93.5 23.5 26.8 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.711 85.4 61.8 -70.2 -17.7 21.6 23.5 20.0 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.361 88.8 88.1 -83.8 3.5 19.7 24.8 16.9 28 28 A A < - 0 0 17 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.909 58.5-164.6-107.8 122.0 23.0 25.1 15.1 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.876 77.3 31.4 -63.8 -40.9 24.3 22.0 13.2 30 30 A D S S- 0 0 59 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.720 82.6-108.7-120.5 169.1 27.8 23.5 12.9 31 31 A T + 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.4 -0.863 35.2 179.7-103.2 125.2 30.2 25.8 14.8 32 32 A V E -gH 76 84B 5 52,-1.4 52,-3.0 -2,-0.5 2,-0.3 -0.995 6.2-167.9-134.7 127.2 30.8 29.2 13.3 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.5 -2,-0.4 47,-0.2 -0.823 30.4 -99.7-110.4 151.3 33.0 31.9 14.6 34 34 A E - 0 0 92 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.165 69.2 -56.2 -59.4 161.4 33.3 35.6 13.7 35 35 A E S S+ 0 0 110 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.109 80.2 135.8 -51.2 130.7 36.2 36.6 11.4 36 36 A M - 0 0 28 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.955 54.4 -94.5-163.6 166.1 39.5 35.6 12.8 37 37 A N + 0 0 152 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.822 37.9 176.5 -93.5 132.1 42.8 34.0 11.6 38 38 A L - 0 0 19 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.989 29.5-114.3-127.9 144.4 43.3 30.2 12.1 39 39 A P + 0 0 110 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.392 70.0 31.3 -75.3 155.5 46.3 28.3 10.9 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.272 95.0 -33.9 99.1 180.0 46.2 25.6 8.1 41 41 A K - 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.390 54.0-169.4 -73.5 149.3 44.2 24.9 5.0 42 42 A W - 0 0 127 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.932 13.4-141.1-134.8 162.8 40.6 25.8 4.7 43 43 A K E -I 58 0B 42 15,-1.7 15,-3.0 -2,-0.3 2,-0.2 -0.976 26.6-114.3-120.1 135.4 37.8 25.1 2.2 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.506 45.1 170.3 -63.6 141.0 35.2 27.6 1.1 45 45 A K E -I 56 0B 71 11,-2.3 11,-2.9 -2,-0.2 2,-0.4 -0.950 27.5-136.9-146.2 159.1 31.7 26.5 2.2 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 20.5-178.1-122.0 135.8 28.2 28.0 2.4 47 47 A I E -I 54 0B 18 7,-1.9 7,-2.7 -2,-0.4 2,-0.3 -0.932 10.0-149.5-128.0 154.8 25.8 27.7 5.3 48 48 A G E +I 53 0B 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.897 20.1 156.1-130.3 153.7 22.3 28.9 5.8 49 49 A G E > -I 52 0B 30 3,-2.4 3,-1.2 101,-0.4 100,-0.1 -0.589 62.9 -44.5-147.5-148.4 20.1 30.0 8.6 50 50 A I T 3 S+ 0 0 33 1,-0.3 101,-0.1 -2,-0.2 3,-0.1 0.820 132.7 40.7 -69.2 -31.6 17.0 32.1 9.2 51 51 A G T 3 S- 0 0 25 99,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.353 119.9 -93.6-101.5 7.5 18.1 35.0 7.0 52 52 A G E < -I 49 0B 28 -3,-1.2 -3,-2.4 98,-0.5 -1,-0.3 -0.854 63.0 -28.4 115.8-153.6 19.5 33.0 4.1 53 53 A F E -I 48 0B 145 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.715 43.4-171.1-109.2 150.1 23.1 31.8 3.2 54 54 A I E -I 47 0B 21 -7,-2.7 -7,-1.9 -2,-0.3 2,-0.4 -0.928 26.2-115.1-129.5 159.9 26.6 33.1 3.9 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.804 39.8 173.2 -91.9 134.2 30.0 32.2 2.7 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.853 33.8-116.1-133.9 168.7 32.4 30.8 5.3 57 57 A R E -IJ 44 77B 44 20,-2.4 20,-2.1 -2,-0.3 2,-0.6 -0.950 29.4-144.1-105.2 126.6 35.9 29.3 5.6 58 58 A Q E -IJ 43 76B 48 -15,-3.0 -15,-1.7 -2,-0.5 2,-0.5 -0.856 15.8-174.1 -98.9 119.7 35.9 25.6 6.8 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.9 -2,-0.6 3,-0.3 -0.965 13.6-150.7-108.6 127.6 38.8 24.6 9.0 60 60 A D E + 0 0 91 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.654 66.3 11.8 -99.2 151.6 38.9 20.9 10.0 61 61 A Q E S+ 0 0 168 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.878 78.6 162.2 56.1 47.5 40.3 19.2 13.1 62 62 A I E - J 0 73B 22 11,-2.8 11,-2.1 -3,-0.3 2,-0.2 -0.875 36.9-126.2 -99.1 126.0 40.7 22.4 15.1 63 63 A P E + J 0 72B 79 0, 0.0 -47,-0.4 0, 0.0 2,-0.3 -0.502 32.7 171.9 -68.3 131.2 41.1 22.1 18.9 64 64 A I E - J 0 71B 4 7,-2.4 7,-2.0 -2,-0.2 2,-0.6 -0.981 23.3-149.3-138.0 133.5 38.7 24.3 21.0 65 65 A E E -EJ 14 70B 85 -51,-2.4 -51,-2.2 -2,-0.3 2,-0.6 -0.919 16.5-164.6-102.6 122.6 38.3 24.2 24.8 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-1.9 -2,-0.6 -53,-0.2 -0.911 70.7 -28.6-115.5 107.8 34.8 25.0 25.7 67 67 A C T 3 S- 0 0 53 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.911 129.1 -46.8 51.9 42.5 34.1 25.9 29.3 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.403 115.8 114.9 84.0 -2.6 37.1 23.6 30.2 69 69 A H E < - 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0 0 5 -2,-2.5 -45,-0.1 -47,-0.2 3,-0.1 -0.593 53.3-124.4 -77.5 146.7 28.0 35.1 11.7 81 81 A P S S+ 0 0 71 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.758 91.6 1.6 -62.0 -27.6 26.1 37.6 14.0 82 82 A V S S- 0 0 61 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.977 91.4 -83.8-152.5 156.1 27.8 35.9 17.1 83 83 A N - 0 0 15 -62,-0.3 -60,-2.8 -2,-0.3 2,-0.4 -0.508 52.9-162.8 -62.4 128.2 30.3 33.2 17.8 84 84 A I E -fH 23 32B 13 -52,-3.0 -52,-1.4 -2,-0.2 2,-0.7 -0.973 21.0-156.6-127.0 125.9 28.3 29.9 17.8 85 85 A I E -f 24 0B 0 -62,-3.1 -60,-2.6 -2,-0.4 -57,-0.2 -0.912 29.8-167.1 -96.5 113.0 29.1 26.5 19.3 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.4 -62,-0.1 3,-1.4 -0.298 37.2 -83.2 -97.8-176.5 27.0 24.0 17.3 87 87 A R H 3> S+ 0 0 27 -59,-3.1 4,-2.2 -62,-0.3 5,-0.3 0.771 117.0 70.3 -62.8 -29.3 26.1 20.4 17.7 88 88 A N H 34 S+ 0 0 41 -59,-1.2 4,-0.4 1,-0.2 -1,-0.3 0.877 115.9 25.6 -56.0 -35.5 29.3 19.1 16.1 89 89 A L H <> S+ 0 0 0 -3,-1.4 4,-1.6 2,-0.2 -2,-0.2 0.737 113.4 65.3 -99.8 -27.9 31.2 20.2 19.1 90 90 A L H <>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 4,-0.3 0.903 103.0 51.3 -59.9 -36.5 28.4 20.1 21.7 91 91 A T T ><5S+ 0 0 33 -4,-2.2 3,-1.3 14,-0.2 -1,-0.2 0.895 104.8 56.7 -64.0 -38.3 28.3 16.3 21.2 92 92 A Q T 345S+ 0 0 93 -4,-0.4 -1,-0.2 -5,-0.3 -2,-0.2 0.852 108.0 46.4 -64.2 -35.4 32.1 16.1 21.8 93 93 A I T 3<5S- 0 0 11 -4,-1.6 -1,-0.3 -3,-0.1 -2,-0.2 0.389 118.7-110.1 -88.8 4.3 31.8 17.8 25.2 94 94 A G T < 5 + 0 0 48 -3,-1.3 2,-0.3 -4,-0.3 -3,-0.2 0.756 56.6 168.5 77.7 27.9 28.9 15.6 26.2 95 95 A C < + 0 0 3 -5,-2.6 10,-0.4 -6,-0.2 2,-0.3 -0.569 4.5 170.8 -80.8 130.8 26.3 18.3 26.2 96 96 A T E -B 198 0A 16 102,-2.1 102,-2.1 -2,-0.3 2,-0.4 -0.904 32.8-118.5-130.1 161.7 22.6 17.3 26.4 97 97 A L E -BC 197 103A 0 6,-2.8 6,-3.2 -2,-0.3 2,-0.4 -0.856 34.4-173.3 -97.9 140.3 19.3 19.1 26.9 98 98 A N E BC 196 102A 30 98,-2.3 98,-2.6 -2,-0.4 4,-0.2 -0.999 360.0 360.0-140.0 131.7 17.4 18.1 30.0 99 99 A F 0 0 49 2,-1.9 95,-0.2 -2,-0.4 96,-0.1 -0.869 360.0 360.0-151.1 360.0 13.9 19.0 31.3 100 !* 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 88 0, 0.0 -2,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 159.0 13.7 13.7 29.3 102 2 B Q E -C 98 0A 127 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.992 360.0-163.4-113.2 128.2 17.4 13.9 28.2 103 3 B I E -C 97 0A 34 -6,-3.2 -6,-2.8 -2,-0.4 2,-0.1 -0.960 5.2-152.8-114.6 116.6 18.0 14.8 24.6 104 4 B T - 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