==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-DEC-12 4I8W . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR R.S.YEDIDI,I.PALMER,D.DAS,P.T.WINGFIELD,A.K.GHOSH,H.MITSUYA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9882.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 72 36.4 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 . 21 10.6 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 1 0 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 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 1 4 0 0 2 3 1 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 74 0, 0.0 198,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 145.2 27.6 30.4 2.2 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.708 360.0-161.2 -79.7 137.4 25.3 31.2 -0.7 3 3 A I E -A 197 0A 33 194,-3.3 194,-3.2 -2,-0.4 2,-0.2 -0.966 3.3-157.5-127.7 113.8 23.9 28.1 -2.2 4 4 A T E -A 196 0A 72 -2,-0.5 3,-0.5 192,-0.2 192,-0.1 -0.545 17.6-130.9 -89.8 161.3 22.4 28.0 -5.7 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 1,-0.2 185,-0.1 0.135 74.5 107.4-110.4 18.9 20.0 25.3 -6.7 6 6 A W S S+ 0 0 177 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.711 94.7 31.3 -64.9 -20.4 21.2 23.9 -10.0 7 7 A Q S S- 0 0 158 -3,-0.5 -1,-0.0 180,-0.0 0, 0.0 -0.939 109.8 -78.6-130.5 161.5 22.2 20.9 -7.9 8 8 A R - 0 0 108 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.308 47.6-118.2 -55.9 132.7 20.7 19.4 -4.8 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.492 46.3 176.0 -81.0 80.2 21.7 21.4 -1.7 10 10 A L E -D 23 0B 85 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.671 5.5-176.7 -91.1 134.9 23.6 18.7 0.0 11 11 A V E -D 22 0B 9 11,-3.1 11,-2.9 -2,-0.4 2,-0.4 -0.924 26.4-118.8-133.3 147.7 25.4 19.5 3.2 12 12 A T E -D 21 0B 85 -2,-0.3 55,-2.8 9,-0.2 56,-0.4 -0.765 36.7-179.0 -89.2 133.6 27.6 17.5 5.5 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.2 -2,-0.4 2,-0.4 -0.878 22.2-145.2-127.6 160.7 26.3 17.1 9.0 14 14 A K E +DE 19 65B 94 51,-1.6 51,-2.2 -2,-0.3 2,-0.3 -0.996 27.8 161.9-126.5 124.4 27.5 15.5 12.2 15 15 A I E > -DE 18 64B 2 3,-2.4 3,-2.3 -2,-0.4 49,-0.1 -0.994 66.7 -2.1-142.3 137.3 24.9 13.9 14.6 16 16 A G T 3 S- 0 0 42 47,-0.7 3,-0.1 -2,-0.3 48,-0.1 0.802 130.2 -57.4 54.1 28.4 25.4 11.4 17.3 17 17 A G T 3 S+ 0 0 62 1,-0.3 2,-0.3 21,-0.0 -1,-0.3 0.439 116.1 107.8 84.1 0.4 29.1 11.2 16.5 18 18 A Q E < -D 15 0B 61 -3,-2.3 -3,-2.4 0, 0.0 2,-0.5 -0.820 64.4-127.8-115.4 154.3 28.5 10.2 12.9 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.843 34.3 164.1-104.8 128.9 28.9 12.0 9.6 20 20 A K E -D 13 0B 43 -7,-2.2 -7,-2.9 -2,-0.5 2,-0.4 -0.874 35.2-123.2-132.8 165.1 26.1 12.1 7.1 21 21 A E E -D 12 0B 128 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.945 36.0-177.0-108.0 137.0 25.1 14.1 4.0 22 22 A A E -D 11 0B 2 -11,-2.9 -11,-3.1 -2,-0.4 2,-0.5 -0.951 26.5-113.3-135.9 157.0 21.7 15.8 4.2 23 23 A L E -Df 10 84B 7 60,-2.8 62,-3.4 -2,-0.3 2,-0.8 -0.759 22.1-131.6 -93.7 123.3 19.4 17.9 2.0 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.685 38.3-172.8 -71.1 108.7 18.7 21.5 2.9 25 25 A D > + 0 0 13 60,-2.3 3,-2.1 -2,-0.8 62,-0.4 -0.772 30.1 174.6-125.5 89.6 15.0 21.3 2.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.720 84.5 64.7 -62.0 -20.9 12.8 24.4 2.8 27 27 A G T 3 S+ 0 0 17 -3,-0.1 2,-0.4 81,-0.1 -1,-0.3 0.416 89.8 80.6 -84.2 2.8 9.8 22.2 1.8 28 28 A A < - 0 0 17 -3,-2.1 59,-2.7 57,-0.2 60,-0.2 -0.948 59.7-160.5-115.8 127.2 10.1 20.2 5.0 29 29 A D S S+ 0 0 59 -2,-0.4 59,-1.4 57,-0.2 2,-0.2 0.930 79.3 25.9 -65.2 -48.3 8.7 21.3 8.4 30 30 A D S S- 0 0 55 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.651 86.3-101.0-115.7 170.1 10.9 18.9 10.5 31 31 A T E -g 75 0B 0 43,-0.6 45,-3.0 -2,-0.2 2,-0.4 -0.802 37.5-179.4 -94.5 128.8 14.2 17.1 10.1 32 32 A V E -gH 76 84B 6 52,-1.5 52,-2.6 -2,-0.5 2,-0.3 -0.996 1.4-175.8-131.1 128.4 14.1 13.4 9.1 33 33 A L E -g 77 0B 0 43,-2.8 45,-1.8 -2,-0.4 47,-0.2 -0.897 30.0 -99.7-122.9 152.4 17.0 11.2 8.7 34 34 A E - 0 0 73 -2,-0.3 -1,-0.1 43,-0.2 2,-0.1 0.086 67.0 -55.5 -53.6 174.4 17.4 7.5 7.6 35 35 A E S S+ 0 0 119 45,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.376 78.0 142.5 -60.5 128.3 17.8 4.7 10.0 36 36 A M - 0 0 14 -3,-0.2 2,-0.6 -2,-0.1 -3,-0.1 -0.967 54.5 -91.9-161.9 161.1 20.8 5.3 12.3 37 37 A S + 0 0 94 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.752 43.9 174.2 -89.9 117.5 21.8 4.8 15.9 38 38 A L - 0 0 16 -2,-0.6 -2,-0.0 1,-0.2 -22,-0.0 -0.956 28.9-124.0-122.0 144.6 21.0 7.8 18.2 39 39 A P + 0 0 109 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.937 69.6 48.4 -52.2 -80.2 21.5 7.9 22.0 40 40 A G S S- 0 0 51 1,-0.2 2,-0.3 20,-0.1 -2,-0.1 0.753 89.1 -59.8 -65.1-147.8 18.4 8.8 24.0 41 41 A R - 0 0 226 19,-0.1 19,-0.4 0, 0.0 2,-0.3 -0.753 50.2-159.8 -96.6 146.1 14.7 8.0 24.4 42 42 A W - 0 0 130 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.800 10.8-135.8-125.9 165.8 12.4 8.5 21.5 43 43 A K E -I 58 0B 136 15,-2.4 15,-4.0 -2,-0.3 2,-0.2 -0.931 28.1-111.1-122.5 146.0 8.6 8.9 20.8 44 44 A P E +I 57 0B 95 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.557 46.5 161.8 -80.5 138.8 6.6 7.1 18.1 45 45 A K E -I 56 0B 67 11,-2.1 11,-3.4 -2,-0.2 2,-0.4 -0.989 31.6-140.5-154.5 155.7 5.3 9.4 15.4 46 46 A M E -I 55 0B 110 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 17.7-174.4-126.8 129.5 3.9 9.4 11.9 47 47 A I E -I 54 0B 31 7,-1.9 7,-2.3 -2,-0.4 2,-0.4 -0.896 15.5-136.1-118.8 149.4 4.7 12.0 9.2 48 48 A G E +I 53 0B 67 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.876 28.4 157.2-115.0 140.2 3.2 12.4 5.8 49 49 A G E > -I 52 0B 18 3,-3.0 3,-1.1 -2,-0.4 100,-0.1 -0.519 57.9 -52.9-136.8-160.8 5.0 13.1 2.5 50 50 A I T 3 S+ 0 0 27 1,-0.2 103,-0.1 -2,-0.2 3,-0.1 0.914 133.0 33.5 -49.4 -54.4 4.6 12.8 -1.3 51 51 A G T 3 S- 0 0 25 101,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.396 124.4 -88.8 -90.2 3.3 3.8 9.1 -1.3 52 52 A G E < -I 49 0B 32 -3,-1.1 -3,-3.0 100,-0.2 99,-0.6 -0.907 67.5 -24.6 122.8-150.8 1.9 8.9 2.0 53 53 A F E -I 48 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.604 39.8-166.8-108.3 155.0 3.0 8.4 5.5 54 54 A I E -I 47 0B 18 -7,-2.3 -7,-1.9 -2,-0.2 2,-0.4 -0.988 25.5-119.7-134.1 150.6 5.9 6.7 7.4 55 55 A K E +I 46 0B 100 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.692 40.5 174.5 -85.1 133.6 6.4 5.8 11.0 56 56 A V E -I 45 0B 3 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.5 -0.895 33.4-113.1-132.7 168.2 9.4 7.5 12.6 57 57 A R E -IJ 44 77B 59 20,-2.9 20,-2.3 -2,-0.3 2,-0.5 -0.906 28.9-143.0-100.2 124.6 11.1 7.9 16.0 58 58 A Q E -IJ 43 76B 36 -15,-4.0 -15,-2.4 -2,-0.5 2,-0.4 -0.777 18.2-175.7 -90.9 130.0 10.9 11.3 17.4 59 59 A Y E - J 0 75B 17 16,-1.9 16,-2.4 -2,-0.5 3,-0.3 -0.993 10.0-154.9-122.9 129.0 14.1 12.5 19.3 60 60 A D E + 0 0 83 -19,-0.4 14,-0.2 -2,-0.4 -20,-0.1 -0.700 68.3 17.5-108.4 162.5 14.1 15.8 21.0 61 61 A Q E S+ 0 0 158 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.855 81.5 164.2 41.5 51.0 16.9 18.1 22.0 62 62 A I E - J 0 73B 20 11,-2.7 11,-1.6 -3,-0.3 2,-0.4 -0.786 33.9-128.6 -95.9 135.8 19.3 16.4 19.6 63 63 A L E + J 0 72B 77 -2,-0.4 -47,-0.7 9,-0.2 2,-0.4 -0.686 29.7 173.3 -87.1 128.9 22.6 18.1 18.6 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.5 -2,-0.4 2,-0.6 -0.997 23.6-153.3-130.7 139.4 23.5 18.4 14.9 65 65 A E E -EJ 14 70B 62 -51,-2.2 -51,-1.6 -2,-0.4 2,-0.7 -0.950 20.0-170.3-109.4 105.3 26.4 20.3 13.3 66 66 A I E S-E 13 0B 0 3,-2.9 3,-0.4 -2,-0.6 -53,-0.2 -0.889 73.8 -20.7-106.7 109.5 25.2 21.2 9.8 67 67 A C S S- 0 0 49 -55,-2.8 -1,-0.3 -2,-0.7 -54,-0.1 0.891 129.9 -52.1 55.0 41.4 27.9 22.6 7.6 68 68 A G S S+ 0 0 70 -56,-0.4 2,-0.4 -3,-0.3 -1,-0.2 0.836 115.5 119.3 62.0 31.7 29.8 23.4 10.8 69 69 A H - 0 0 63 -3,-0.4 -3,-2.9 2,-0.0 2,-0.2 -0.995 59.4-134.2-122.3 123.9 26.9 25.2 12.3 70 70 A K E + J 0 65B 153 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.522 30.5 164.3 -81.5 140.9 25.5 23.8 15.6 71 71 A A E - 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