==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-APR-07 2PK5 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.A.ARMSTRONG,V.LAFONT,Y.KISO,E.FREIRE,L.M.AMZEL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10164.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.6 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 . 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 2 3 0 0 3 0 3 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 84 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 161.8 29.7 -4.1 -18.1 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.981 360.0-159.3-108.5 123.2 29.5 -6.5 -21.0 3 3 A I E -A 197 0A 33 194,-3.7 194,-2.6 -2,-0.5 2,-0.1 -0.917 4.2-151.1-108.7 117.3 28.5 -10.0 -19.9 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.406 12.5-134.5 -80.2 165.4 29.3 -12.9 -22.2 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.171 72.7 109.8-115.4 19.1 27.1 -16.0 -22.2 6 6 A W S S+ 0 0 197 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.809 94.2 20.7 -59.2 -31.3 29.8 -18.8 -22.1 7 7 A K S S- 0 0 162 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.850 111.4 -66.5-131.2 170.6 28.5 -19.4 -18.6 8 8 A R - 0 0 131 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.346 51.8-120.1 -56.1 128.5 25.3 -18.5 -16.6 9 9 A P + 0 0 3 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.508 48.2 171.5 -75.4 78.3 25.1 -14.7 -16.2 10 10 A L E +D 23 0B 69 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.697 5.6 173.7 -92.7 137.9 25.2 -14.7 -12.4 11 11 A V E -D 22 0B 15 11,-2.7 11,-2.5 -2,-0.3 2,-0.4 -0.903 34.3-105.5-134.0 162.7 25.5 -11.5 -10.4 12 12 A T E -D 21 0B 87 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.761 38.6-173.8 -86.9 136.3 25.4 -10.4 -6.7 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.4 2,-0.5 -0.904 20.0-140.8-125.2 153.9 22.2 -8.6 -5.7 14 14 A K E +DE 19 65B 102 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.992 32.1 160.8-114.6 123.1 21.2 -6.9 -2.4 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.6 -2,-0.5 49,-0.1 -0.994 66.0 -4.7-142.8 133.1 17.5 -7.4 -1.5 16 16 A G T 3 S- 0 0 50 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.817 129.3 -58.1 52.5 34.3 15.8 -7.0 1.9 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.549 117.0 113.1 76.2 9.1 19.3 -6.3 3.4 18 18 A Q E < -D 15 0B 85 -3,-2.6 -3,-2.5 2,-0.0 2,-0.4 -0.908 63.7-132.3-116.8 140.6 20.6 -9.6 2.2 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.785 35.2 167.5 -87.5 133.5 23.2 -10.5 -0.4 20 20 A K E -D 13 0B 29 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.960 35.6-119.8-140.7 155.9 22.2 -13.2 -2.9 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.798 39.1 177.8 -94.0 140.2 23.4 -14.6 -6.2 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.7 -2,-0.4 2,-0.4 -0.983 28.0-117.0-147.1 157.2 20.9 -14.3 -9.0 23 23 A L E -Df 10 84B 12 60,-3.0 62,-3.3 -2,-0.3 2,-0.9 -0.769 21.4-131.0 -99.7 128.3 20.6 -15.0 -12.7 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.7 -2,-0.4 62,-0.2 -0.742 36.7-173.4 -79.4 106.9 20.1 -12.2 -15.3 25 25 A D > + 0 0 16 60,-2.8 3,-1.6 -2,-0.9 62,-0.3 -0.824 27.2 179.0-120.2 95.9 17.2 -13.8 -17.2 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.673 85.7 61.0 -67.3 -15.5 15.8 -12.2 -20.4 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.493 87.9 88.9 -88.9 -2.3 13.3 -15.0 -20.8 28 28 A A < - 0 0 18 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.847 58.7-162.8-100.2 124.5 11.6 -14.2 -17.4 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.875 78.4 27.4 -63.4 -36.8 8.8 -11.6 -17.4 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.622 84.2-105.2-126.3 172.6 9.2 -11.2 -13.6 31 31 A T - 0 0 0 43,-0.4 45,-3.0 -2,-0.2 2,-0.4 -0.918 34.8-174.2-106.8 129.2 11.8 -11.4 -10.9 32 32 A V E -gH 76 84B 5 52,-1.6 52,-3.1 -2,-0.5 2,-0.3 -0.994 2.5-171.8-134.1 129.6 11.5 -14.4 -8.5 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.0 -2,-0.4 3,-0.2 -0.901 31.2-100.4-121.5 144.8 13.6 -15.0 -5.4 34 34 A E S S- 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.089 70.8 -53.7 -54.3 161.5 13.9 -18.1 -3.2 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.098 80.9 134.0 -50.0 127.2 12.0 -18.0 0.1 36 36 A M - 0 0 16 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.952 55.5 -93.2-161.5 165.9 12.7 -14.9 2.2 37 37 A S + 0 0 104 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.692 38.1 179.6 -87.4 138.9 10.9 -12.2 4.2 38 38 A L - 0 0 17 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.979 27.5-113.2-133.7 149.2 10.0 -9.0 2.5 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.422 70.6 28.1 -79.9 157.5 8.2 -6.0 4.1 40 40 A G S S- 0 0 67 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.348 95.7 -32.4 98.1-173.8 4.7 -4.9 3.1 41 41 A R - 0 0 235 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.427 55.1-172.3 -82.0 158.4 1.5 -6.5 1.7 42 42 A W E -I 59 0B 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.952 10.9-156.9-144.2 161.2 1.6 -9.4 -0.8 43 43 A K E -I 58 0B 113 15,-1.2 15,-2.9 -2,-0.3 13,-0.1 -0.989 30.5-101.5-136.9 150.4 -0.8 -11.4 -3.0 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.348 40.6 176.9 -71.3 152.0 -0.6 -14.9 -4.4 45 45 A K E -I 56 0B 69 11,-1.8 11,-2.9 2,-0.0 2,-0.5 -0.975 24.9-135.3-151.8 145.6 0.3 -15.4 -8.0 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.936 22.2-170.4-104.2 132.3 1.0 -18.4 -10.3 47 47 A I E -I 54 0B 22 7,-2.6 7,-2.3 -2,-0.5 2,-0.4 -0.968 6.6-161.8-126.0 141.5 4.0 -18.3 -12.6 48 48 A G E +I 53 0B 41 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.907 24.9 122.1-124.7 155.6 4.8 -20.7 -15.3 49 49 A G E > -I 52 0B 22 3,-2.2 3,-2.6 -2,-0.4 2,-0.1 -0.804 67.0 -3.0-170.7-146.2 7.5 -22.0 -17.5 50 50 A I T 3 S+ 0 0 26 1,-0.3 101,-2.1 -2,-0.2 102,-0.7 -0.381 132.8 18.1 -59.0 125.4 9.3 -25.2 -18.4 51 51 A G T 3 S- 0 0 29 128,-0.4 -1,-0.3 100,-0.2 2,-0.3 0.405 122.1 -89.7 87.0 -3.2 7.8 -27.9 -16.3 52 52 A G E < -I 49 0B 26 -3,-2.6 -3,-2.2 100,-0.1 2,-0.3 -0.705 63.6 -24.2 115.5-151.8 4.7 -26.0 -15.4 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.721 36.3-168.0-110.8 151.8 3.6 -23.5 -12.7 54 54 A I E -I 47 0B 23 -7,-2.3 -7,-2.6 -2,-0.3 2,-0.4 -0.961 26.2-119.9-127.5 152.3 4.5 -22.6 -9.1 55 55 A K E +I 46 0B 143 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.768 38.6 173.3 -88.5 136.0 2.6 -20.4 -6.6 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-1.8 -2,-0.4 2,-0.5 -0.845 33.8-110.2-135.2 166.7 4.6 -17.4 -5.3 57 57 A R E -IJ 44 77B 51 20,-2.9 20,-2.2 -2,-0.3 2,-0.6 -0.911 29.8-142.7-101.4 129.4 4.0 -14.3 -3.2 58 58 A Q E -IJ 43 76B 30 -15,-2.9 -15,-1.2 -2,-0.5 2,-0.4 -0.847 17.5-175.8 -96.6 116.8 3.9 -11.0 -5.0 59 59 A Y E -IJ 42 75B 10 16,-2.7 16,-2.9 -2,-0.6 3,-0.3 -0.931 12.2-152.1-107.7 130.8 5.5 -8.0 -3.3 60 60 A D E + 0 0 73 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.665 67.7 21.1-100.4 159.7 5.3 -4.6 -5.0 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.915 77.4 160.0 54.7 52.3 7.6 -1.5 -4.8 62 62 A I E - J 0 73B 13 11,-2.8 11,-1.8 -3,-0.3 2,-0.4 -0.896 34.0-136.8-104.0 131.8 10.6 -3.5 -3.5 63 63 A I E + J 0 72B 107 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.745 26.1 176.9 -88.7 135.3 14.1 -1.9 -3.9 64 64 A I E -EJ 15 71B 2 7,-2.5 7,-2.3 -2,-0.4 2,-0.5 -0.959 23.6-141.1-130.2 152.3 17.0 -4.2 -5.1 65 65 A E E -EJ 14 70B 71 -51,-2.3 -51,-2.2 -2,-0.3 2,-0.5 -0.978 19.7-176.2-111.4 128.3 20.6 -3.4 -5.9 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.0 -2,-0.5 -53,-0.2 -0.965 71.5 -25.9-129.6 109.9 21.9 -5.3 -9.0 67 67 A C T 3 S- 0 0 56 -55,-1.5 -1,-0.1 -2,-0.5 -54,-0.1 0.869 127.5 -47.7 53.0 41.1 25.6 -4.8 -9.8 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.310 116.1 115.6 86.0 -10.7 25.7 -1.4 -8.1 69 69 A H E < - J 0 66B 71 -3,-2.0 -3,-2.6 24,-0.0 2,-0.2 -0.845 57.4-143.2 -98.7 122.1 22.5 -0.3 -9.9 70 70 A K E + J 0 65B 163 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.571 26.5 167.8 -80.6 142.6 19.4 0.5 -7.7 71 71 A A E - J 0 64B 10 -7,-2.3 -7,-2.5 -2,-0.2 2,-0.4 -0.962 21.7-148.2-147.5 158.2 16.0 -0.4 -9.1 72 72 A I E + J 0 63B 88 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.986 39.3 105.8-129.6 143.3 12.5 -0.7 -7.7 73 73 A G E - 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