==== 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 16-OCT-12 4HLA . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR R.S.YEDIDI,H.GARIMELLA,I.PALMER,D.DAS,P.T.WINGFIELD,A.K.GHOS . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9841.0 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 . 23 11.6 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 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 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 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 76 0, 0.0 198,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 155.4 27.4 -30.2 -1.7 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.897 360.0-162.0 -96.5 133.8 25.1 -31.1 1.2 3 3 A I E -A 197 0A 39 194,-3.2 194,-2.8 -2,-0.5 2,-0.1 -0.968 5.6-153.2-124.9 119.3 23.8 -27.9 3.0 4 4 A T - 0 0 77 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.408 17.2-130.3 -83.1 169.4 22.3 -27.8 6.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.141 75.4 105.7-117.7 20.2 19.8 -25.1 7.4 6 6 A W S S+ 0 0 178 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.739 94.6 32.5 -68.5 -23.8 21.1 -23.6 10.7 7 7 A Q S S- 0 0 159 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.842 109.8 -79.0-122.0 166.6 22.1 -20.7 8.5 8 8 A R - 0 0 105 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.461 45.4-120.8 -60.2 133.8 20.6 -19.2 5.4 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.476 48.2 169.7 -80.9 73.9 21.6 -21.3 2.4 10 10 A L E -D 23 0B 83 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.674 8.6-177.3 -89.1 139.7 23.4 -18.5 0.5 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.7 -2,-0.3 2,-0.5 -0.930 28.7-111.8-135.5 155.2 25.4 -19.3 -2.5 12 12 A T E -D 21 0B 95 -2,-0.3 55,-2.1 9,-0.2 56,-0.3 -0.777 38.9-177.6 -91.6 131.7 27.6 -17.4 -4.9 13 13 A I E -DE 20 66B 4 7,-3.0 7,-2.3 -2,-0.5 2,-0.4 -0.854 20.0-145.3-122.9 159.8 26.3 -17.0 -8.4 14 14 A K E +DE 19 65B 103 51,-1.7 51,-2.7 -2,-0.3 2,-0.3 -0.998 28.4 158.1-125.5 129.6 27.5 -15.5 -11.6 15 15 A I E > +DE 18 64B 2 3,-2.4 3,-2.4 -2,-0.4 49,-0.1 -0.981 65.5 1.9-150.4 133.3 25.1 -13.9 -14.0 16 16 A G T 3 S- 0 0 41 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.841 129.0 -60.5 59.3 31.7 25.5 -11.3 -16.7 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.449 116.1 111.8 76.1 2.9 29.2 -11.3 -15.9 18 18 A Q E < -D 15 0B 62 -3,-2.4 -3,-2.4 19,-0.1 2,-0.5 -0.807 63.1-130.6-110.9 150.3 28.5 -10.1 -12.3 19 19 A L E +D 14 0B 140 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.845 34.7 162.0-102.3 131.3 29.0 -12.0 -9.0 20 20 A K E -D 13 0B 50 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.4 -0.871 36.0-121.3-137.7 170.0 26.2 -12.1 -6.5 21 21 A E E +D 12 0B 111 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.948 35.3 179.9-113.7 135.9 25.1 -14.0 -3.4 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.4 -0.978 27.8-114.9-140.9 152.1 21.7 -15.7 -3.6 23 23 A L E -Df 10 84B 3 60,-2.8 62,-3.4 -2,-0.3 2,-0.8 -0.719 22.1-132.1 -85.0 128.8 19.4 -17.8 -1.4 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.1 -0.755 37.5-171.6 -74.2 113.7 18.6 -21.4 -2.5 25 25 A D > + 0 0 14 60,-2.6 3,-1.8 -2,-0.8 62,-0.3 -0.829 28.5 180.0-126.6 96.3 14.9 -21.1 -1.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.693 86.1 62.1 -65.1 -18.4 12.7 -24.2 -2.1 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.441 88.3 84.3 -86.6 -1.1 9.7 -22.0 -1.4 28 28 A A < - 0 0 16 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.909 57.7-164.2-109.1 121.8 10.1 -19.9 -4.5 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.6 57,-0.2 2,-0.3 0.931 78.6 32.6 -62.9 -45.4 8.6 -21.1 -7.8 30 30 A D S S- 0 0 58 57,-0.2 2,-0.4 56,-0.2 57,-0.1 -0.789 85.9-107.3-118.8 154.8 10.8 -18.6 -9.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.641 37.5-176.6 -79.6 127.2 14.2 -17.0 -9.5 32 32 A V E -gH 76 84B 4 52,-1.6 52,-2.9 -2,-0.4 2,-0.4 -0.984 3.2-170.1-132.3 126.7 14.1 -13.3 -8.6 33 33 A L E -g 77 0B 0 43,-3.3 45,-1.9 -2,-0.4 47,-0.2 -0.897 28.6-103.8-117.4 144.4 17.0 -11.0 -8.3 34 34 A E - 0 0 89 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.096 68.9 -58.3 -53.2 159.5 17.4 -7.5 -7.0 35 35 A E S S+ 0 0 120 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.130 78.4 150.6 -46.7 127.4 17.7 -4.7 -9.6 36 36 A M - 0 0 13 -3,-0.2 2,-0.7 2,-0.0 -3,-0.0 -0.979 51.4 -91.0-156.7 162.3 20.7 -5.4 -11.8 37 37 A S + 0 0 88 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.730 47.6 171.5 -84.5 115.0 22.0 -4.8 -15.4 38 38 A L - 0 0 18 -2,-0.7 2,-0.1 2,-0.1 -2,-0.0 -0.976 31.7-117.3-125.0 135.3 21.0 -7.7 -17.6 39 39 A P + 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.475 66.3 18.4 -68.1 138.2 21.4 -7.8 -21.4 40 40 A G S S- 0 0 44 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.396 85.3 -34.8 116.6-176.6 18.3 -8.1 -23.6 41 41 A R + 0 0 225 -2,-0.1 2,-0.3 19,-0.1 19,-0.3 -0.398 53.6 174.3 -81.5 162.9 14.6 -7.8 -24.1 42 42 A W - 0 0 111 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.923 23.6-122.9-157.8 180.0 12.1 -8.5 -21.4 43 43 A K E -I 58 0B 135 15,-1.2 15,-2.7 -2,-0.3 13,-0.1 -0.999 28.6-109.8-139.4 135.5 8.4 -8.5 -20.3 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.318 46.3 164.4 -56.5 140.5 6.5 -6.8 -17.3 45 45 A K E -I 56 0B 64 11,-1.8 11,-3.9 2,-0.0 2,-0.4 -0.976 28.6-139.1-155.6 154.8 5.3 -9.4 -14.8 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.4 9,-0.3 9,-0.2 -0.987 15.7-169.6-123.2 133.0 4.0 -9.3 -11.2 47 47 A I E -I 54 0B 25 7,-2.4 7,-2.4 -2,-0.4 2,-0.4 -0.925 11.2-142.1-119.4 147.1 4.9 -11.9 -8.5 48 48 A G E +I 53 0B 44 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.893 26.3 153.7-114.3 134.8 3.3 -12.3 -5.2 49 49 A G E > -I 52 0B 22 3,-3.2 3,-1.3 -2,-0.4 100,-0.1 -0.491 60.1 -50.2-131.5-151.1 4.8 -13.2 -1.8 50 50 A I T 3 S+ 0 0 28 1,-0.3 103,-0.1 -2,-0.2 3,-0.1 0.853 130.8 34.9 -60.1 -42.6 4.2 -12.8 1.9 51 51 A G T 3 S- 0 0 23 101,-0.3 2,-0.4 1,-0.2 102,-0.3 0.268 123.7 -83.6 -98.6 12.3 3.6 -9.0 2.0 52 52 A G E < -I 49 0B 25 -3,-1.3 -3,-3.2 100,-0.2 99,-0.4 -0.949 67.2 -34.5 124.3-146.6 1.8 -8.6 -1.4 53 53 A F E -I 48 0B 149 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.765 36.5-161.6-118.9 156.9 3.1 -8.3 -4.9 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.982 23.8-122.0-132.1 152.7 6.0 -6.7 -6.8 55 55 A K E +I 46 0B 167 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.742 38.8 179.0 -86.8 136.0 6.4 -5.8 -10.5 56 56 A V E -I 45 0B 7 -11,-3.9 -11,-1.8 -2,-0.4 2,-0.5 -0.850 31.7-116.2-130.9 169.5 9.3 -7.5 -12.1 57 57 A R E -IJ 44 77B 61 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.947 30.3-142.8-104.8 125.2 11.1 -7.7 -15.5 58 58 A Q E -IJ 43 76B 40 -15,-2.7 -15,-1.2 -2,-0.5 2,-0.5 -0.805 17.5-175.0 -93.5 121.6 11.0 -11.2 -16.9 59 59 A Y E - J 0 75B 8 16,-2.2 16,-3.0 -2,-0.6 3,-0.3 -0.970 9.6-156.4-113.6 125.4 14.1 -12.4 -18.7 60 60 A D E + 0 0 88 -2,-0.5 14,-0.2 -19,-0.3 -19,-0.1 -0.648 68.4 19.4 -98.6 160.1 14.1 -15.8 -20.5 61 61 A Q E S+ 0 0 151 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.875 79.7 163.0 50.7 47.0 17.0 -18.0 -21.4 62 62 A I E - J 0 73B 23 11,-2.7 11,-2.3 -3,-0.3 2,-0.5 -0.816 35.2-130.4 -96.9 134.2 19.4 -16.3 -19.0 63 63 A L E + J 0 72B 89 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.705 29.9 175.6 -84.3 126.5 22.6 -18.2 -18.1 64 64 A I E -EJ 15 71B 0 7,-3.1 7,-2.3 -2,-0.5 2,-0.7 -0.992 23.1-150.6-127.2 141.2 23.4 -18.4 -14.4 65 65 A E E -EJ 14 70B 66 -51,-2.7 -51,-1.7 -2,-0.4 2,-0.6 -0.928 18.1-170.7-109.0 108.8 26.2 -20.2 -12.7 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-1.8 -2,-0.7 -53,-0.2 -0.885 73.6 -23.8-105.3 113.7 25.1 -21.3 -9.2 67 67 A C T 3 S- 0 0 50 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.902 129.3 -50.7 48.9 41.8 27.8 -22.7 -7.0 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.6 -3,-0.3 -1,-0.3 0.576 115.9 117.0 76.1 8.5 29.7 -23.5 -10.2 69 69 A H E < - 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