==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-MAR-08 3CKT . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.BOETTCHER,A.BLUM,A.HEINE,W.E.DIEDERICH,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9763.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 71 35.9 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 3 2 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,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 176.9 12.1 -15.0 -28.9 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.970 360.0-153.7-108.5 126.2 8.5 -14.8 -27.7 3 3 A I E -A 197 0A 26 194,-3.2 194,-1.8 -2,-0.5 8,-0.0 -0.854 10.8-142.4-105.1 116.5 8.1 -13.5 -24.2 4 4 A T - 0 0 56 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.357 5.6-148.1 -71.6 159.9 5.0 -14.7 -22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.281 73.4 102.2-112.9 12.8 3.1 -12.4 -20.0 6 6 A W S S+ 0 0 180 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.848 99.5 18.2 -58.3 -33.5 1.8 -15.1 -17.7 7 7 A Q S S- 0 0 125 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.807 115.9 -65.4-124.7 172.3 4.6 -13.8 -15.4 8 8 A R - 0 0 132 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.398 57.4-111.6 -56.9 135.1 6.6 -10.6 -15.4 9 9 A P + 0 0 2 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.469 54.1 167.7 -74.2 73.9 8.6 -10.5 -18.6 10 10 A L E +D 23 0B 64 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.764 3.3 165.0 -93.0 128.3 12.0 -10.9 -17.0 11 11 A V E -D 22 0B 14 11,-2.9 11,-2.4 -2,-0.4 2,-0.4 -0.886 39.3 -91.5-137.8 166.6 15.0 -11.6 -19.2 12 12 A T E +D 21 0B 80 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.621 41.1 178.5 -85.3 134.9 18.7 -11.6 -19.0 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.5 -2,-0.4 2,-0.4 -0.867 17.1-140.5-123.9 165.0 20.6 -8.5 -20.1 14 14 A K E +DE 19 65B 13 51,-2.2 51,-2.6 -2,-0.3 2,-0.4 -0.997 17.7 175.3-130.9 134.8 24.3 -7.7 -20.1 15 15 A I E > S-D 18 0B 12 3,-2.0 3,-2.0 -2,-0.4 49,-0.1 -0.984 84.3 -4.7-134.4 122.2 26.0 -4.5 -19.2 16 16 A G T 3 S- 0 0 74 47,-0.4 3,-0.1 -2,-0.4 -1,-0.1 0.812 129.2 -65.0 64.2 23.5 29.8 -4.4 -19.2 17 17 A G T 3 S+ 0 0 55 1,-0.3 2,-0.4 48,-0.0 -1,-0.3 0.399 109.5 129.8 77.5 -8.8 29.5 -8.1 -19.9 18 18 A Q E < -D 15 0B 126 -3,-2.0 -3,-2.0 1,-0.0 2,-0.4 -0.639 57.1-129.6 -82.3 131.1 27.9 -8.5 -16.4 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.631 34.1 165.9 -89.6 136.1 24.6 -10.4 -16.5 20 20 A K E -D 13 0B 44 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.3 -0.950 36.3-110.1-142.1 157.0 21.5 -9.1 -14.8 21 21 A E E +D 12 0B 117 -2,-0.3 62,-0.6 -9,-0.2 2,-0.3 -0.711 40.1 177.6 -86.2 139.3 17.7 -9.7 -14.7 22 22 A A E -Df 11 83B 0 -11,-2.4 -11,-2.9 -2,-0.3 2,-0.5 -0.999 27.7-125.6-146.8 150.9 15.5 -7.0 -16.3 23 23 A L E -Df 10 84B 13 60,-3.0 62,-3.1 -2,-0.3 2,-0.9 -0.786 20.1-135.5 -94.7 122.5 11.8 -6.4 -17.0 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.747 32.4-173.0 -80.1 108.9 10.8 -5.6 -20.6 25 25 A D > - 0 0 18 60,-2.6 3,-1.3 -2,-0.9 62,-0.3 -0.891 26.4-179.2-122.1 97.8 8.4 -2.7 -19.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.633 85.8 63.1 -72.1 -11.0 6.3 -1.3 -22.8 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.546 87.6 85.2 -87.4 -7.8 4.9 1.3 -20.3 28 28 A A < - 0 0 17 -3,-1.3 59,-2.9 57,-0.2 60,-0.2 -0.861 60.6-161.5 -98.4 126.9 8.3 2.9 -19.7 29 29 A D S S+ 0 0 72 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.899 79.5 24.2 -67.9 -41.1 9.5 5.5 -22.1 30 30 A D S S- 0 0 52 57,-0.2 2,-0.3 56,-0.1 57,-0.2 -0.779 90.3 -94.9-125.3 169.0 13.1 5.1 -20.9 31 31 A T E -g 75 0B 0 43,-0.7 45,-2.5 -2,-0.3 2,-0.5 -0.648 32.3-163.8 -86.5 133.0 15.3 2.4 -19.4 32 32 A V E -gH 76 84B 8 52,-2.3 52,-3.4 -2,-0.3 2,-0.3 -0.972 7.0-166.7-124.0 116.3 15.7 2.5 -15.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.2 -2,-0.5 47,-0.3 -0.794 26.0-106.1-106.9 149.6 18.5 0.5 -14.0 34 34 A E - 0 0 61 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.187 65.1 -65.6 -58.1 158.2 19.2 -0.5 -10.4 35 35 A E S S+ 0 0 105 43,-0.4 2,-0.3 45,-0.3 -1,-0.2 -0.219 73.2 150.4 -51.5 131.6 22.0 1.5 -8.7 36 36 A M - 0 0 36 -3,-0.2 2,-1.3 2,-0.0 -3,-0.1 -0.959 52.2-104.8-161.1 155.5 25.3 0.7 -10.3 37 37 A S + 0 0 120 -2,-0.3 -2,-0.1 2,-0.0 0, 0.0 -0.496 42.6 173.7 -90.5 66.5 28.6 2.6 -10.8 38 38 A L - 0 0 26 -2,-1.3 2,-0.1 1,-0.1 -2,-0.0 -0.415 32.3-115.2 -66.7 141.7 28.6 3.6 -14.5 39 39 A P + 0 0 113 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.385 67.3 28.3 -81.4 159.4 31.6 5.9 -15.4 40 40 A G S S- 0 0 60 -2,-0.1 2,-0.1 19,-0.0 -2,-0.0 -0.242 93.5 -37.3 94.8 178.9 31.4 9.4 -16.6 41 41 A R - 0 0 227 -2,-0.1 2,-0.3 1,-0.0 0, 0.0 -0.386 51.6-171.3 -84.8 162.7 29.1 12.4 -16.2 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.821 20.2-119.6-141.1 170.9 25.3 12.1 -16.0 43 43 A K E -I 58 0B 132 15,-1.7 15,-2.9 -2,-0.3 2,-0.1 -0.979 29.8-114.4-122.4 132.9 22.4 14.5 -15.9 44 44 A P E +I 57 0B 87 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.409 42.8 171.8 -65.5 141.8 19.9 14.8 -13.1 45 45 A K E -I 56 0B 71 11,-1.8 11,-2.6 -2,-0.1 2,-0.4 -0.988 26.8-142.2-150.4 152.5 16.4 13.8 -14.0 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.986 17.1-172.0-117.2 131.3 13.0 13.1 -12.3 47 47 A I E -I 54 0B 38 7,-2.3 7,-2.0 -2,-0.4 2,-0.4 -0.960 10.4-145.6-124.7 144.6 10.7 10.3 -13.4 48 48 A G E +I 53 0B 45 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.819 26.0 148.3-113.8 145.3 7.2 9.7 -12.2 49 49 A G E > -I 52 0B 36 3,-2.2 3,-1.8 -2,-0.4 100,-0.1 -0.826 62.9 -42.2-146.1-171.1 5.1 6.7 -11.6 50 50 A I T 3 S+ 0 0 24 1,-0.3 101,-0.5 -2,-0.2 99,-0.4 -0.390 132.6 30.5 -60.1 136.5 2.3 5.7 -9.2 51 51 A G T 3 S- 0 0 48 128,-0.3 2,-0.3 97,-0.1 -1,-0.3 -0.242 124.0 -91.3 105.0 -42.5 3.2 7.1 -5.9 52 52 A G E < -I 49 0B 28 -3,-1.8 -3,-2.2 100,-0.1 2,-0.3 -0.968 62.0 -23.5 134.0-154.7 5.1 10.0 -7.5 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.703 38.7-166.5-109.2 151.5 8.6 10.9 -8.6 54 54 A I E -I 47 0B 22 -7,-2.0 -7,-2.3 -2,-0.3 2,-0.4 -0.944 26.8-113.0-130.8 151.8 12.1 9.7 -7.9 55 55 A K E +I 46 0B 150 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.678 38.7 174.9 -89.8 133.1 15.5 11.1 -8.7 56 56 A V E -I 45 0B 5 -11,-2.6 -11,-1.8 -2,-0.4 2,-0.6 -0.885 31.9-118.2-131.6 163.1 17.7 9.3 -11.2 57 57 A R E -IJ 44 77B 50 20,-2.5 20,-2.7 -2,-0.3 2,-0.6 -0.926 27.6-144.5-102.3 120.9 21.0 9.8 -13.0 58 58 A Q E -IJ 43 76B 37 -15,-2.9 -15,-1.7 -2,-0.6 2,-0.4 -0.766 16.6-173.9 -89.1 123.3 20.7 9.9 -16.7 59 59 A Y E - J 0 75B 11 16,-3.0 16,-2.7 -2,-0.6 3,-0.3 -0.951 14.0-143.6-109.5 135.4 23.6 8.3 -18.7 60 60 A D E + 0 0 95 -2,-0.4 14,-0.2 14,-0.2 13,-0.1 -0.656 69.4 13.5-101.1 155.3 23.7 8.6 -22.5 61 61 A Q E S+ 0 0 142 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.873 77.8 164.4 46.9 53.3 24.9 6.2 -25.1 62 62 A I E - J 0 73B 28 11,-2.8 11,-2.2 -3,-0.3 2,-0.5 -0.869 33.0-131.5 -97.3 128.4 25.1 3.1 -22.8 63 63 A L E + J 0 72B 81 -2,-0.4 -47,-0.4 9,-0.2 2,-0.4 -0.717 28.2 173.8 -82.8 123.9 25.3 -0.4 -24.4 64 64 A I E - J 0 71B 0 7,-3.1 7,-3.0 -2,-0.5 2,-0.5 -1.000 21.2-146.6-128.8 130.4 22.9 -3.0 -23.0 65 65 A E E -EJ 14 70B 68 -51,-2.6 -51,-2.2 -2,-0.4 2,-0.6 -0.868 12.3-163.7 -99.1 127.7 22.6 -6.4 -24.6 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-1.5 -2,-0.5 -53,-0.2 -0.927 71.6 -34.1-120.0 104.3 19.1 -7.9 -24.4 67 67 A C T 3 S- 0 0 51 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.912 129.2 -41.3 43.1 52.2 18.9 -11.6 -24.9 68 68 A G T 3 S+ 0 0 51 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.458 116.6 114.7 83.9 2.1 21.8 -11.3 -27.4 69 69 A H E < - 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