==== 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 2PK6 . 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) . 10159.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.6 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 . 73 36.9 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 . 19 9.6 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 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 2 1 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 86 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.3 29.5 -3.9 -18.4 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.972 360.0-163.5-112.1 126.8 29.3 -6.5 -21.1 3 3 A I E -A 197 0A 35 194,-3.5 194,-2.8 -2,-0.5 2,-0.1 -0.932 5.7-152.0-116.4 118.0 28.3 -10.0 -20.1 4 4 A T - 0 0 63 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.323 13.9-132.7 -80.4 172.7 28.9 -12.9 -22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.100 72.7 109.9-119.5 20.1 26.8 -16.1 -22.4 6 6 A W S S+ 0 0 192 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.826 94.3 19.4 -62.3 -32.9 29.4 -18.8 -22.4 7 7 A K S S- 0 0 166 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.832 111.8 -67.1-127.8 170.9 28.2 -19.5 -18.8 8 8 A R - 0 0 136 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.389 50.7-120.0 -58.7 132.0 25.1 -18.6 -16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.501 47.8 170.7 -78.3 77.8 24.9 -14.8 -16.3 10 10 A L E +D 23 0B 72 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.730 5.2 173.4 -92.5 141.8 24.9 -14.9 -12.5 11 11 A V E -D 22 0B 16 11,-2.6 11,-2.7 -2,-0.3 2,-0.4 -0.912 33.9-105.5-139.0 161.5 25.3 -11.6 -10.5 12 12 A T E -D 21 0B 90 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.754 37.8-173.3 -88.2 139.1 25.1 -10.6 -6.9 13 13 A I E -DE 20 66B 2 7,-2.8 7,-2.1 -2,-0.4 2,-0.5 -0.880 19.2-140.1-127.3 157.5 22.0 -8.7 -5.8 14 14 A K E +DE 19 65B 101 51,-2.2 51,-1.8 -2,-0.3 2,-0.4 -0.993 33.1 158.7-118.9 123.4 21.0 -7.0 -2.6 15 15 A I E > -DE 18 64B 1 3,-2.8 3,-2.5 -2,-0.5 49,-0.1 -0.993 64.3 -3.6-148.3 134.4 17.4 -7.4 -1.6 16 16 A G T 3 S- 0 0 47 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.775 128.4 -58.3 56.2 29.9 15.7 -7.1 1.8 17 17 A G T 3 S+ 0 0 62 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.516 117.8 111.4 77.2 8.2 19.1 -6.4 3.4 18 18 A Q E < -D 15 0B 79 -3,-2.5 -3,-2.8 2,-0.0 2,-0.4 -0.898 64.3-133.3-115.3 146.2 20.4 -9.8 2.1 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.812 34.3 167.8 -95.5 134.3 23.0 -10.6 -0.6 20 20 A K E -D 13 0B 31 -7,-2.1 -7,-2.8 -2,-0.4 2,-0.4 -0.955 35.5-119.5-139.5 156.3 21.9 -13.3 -3.0 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.844 39.2 176.1 -91.9 139.4 23.1 -14.7 -6.3 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.4 -0.963 28.2-118.5-145.9 159.6 20.6 -14.4 -9.2 23 23 A L E -Df 10 84B 13 60,-2.8 62,-2.9 -2,-0.3 2,-0.8 -0.817 21.4-129.6-105.7 131.4 20.4 -15.1 -12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.712 37.2-173.8 -79.2 112.1 19.9 -12.3 -15.4 25 25 A D > - 0 0 16 60,-2.9 3,-1.7 -2,-0.8 62,-0.3 -0.868 27.6-179.9-123.6 99.0 17.0 -13.9 -17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.655 86.2 62.8 -73.3 -14.1 15.6 -12.3 -20.5 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.522 87.5 86.5 -82.8 -0.1 13.1 -15.1 -20.8 28 28 A A < - 0 0 17 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.848 58.2-163.3-105.1 126.0 11.4 -14.2 -17.5 29 29 A D S S+ 0 0 51 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.835 79.1 29.7 -65.3 -34.0 8.6 -11.6 -17.4 30 30 A D S S- 0 0 55 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.656 83.4-107.8-127.8 170.2 9.0 -11.2 -13.7 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.909 33.9-173.8-106.3 128.7 11.7 -11.4 -10.9 32 32 A V E -gH 76 84B 3 52,-1.7 52,-3.1 -2,-0.4 2,-0.3 -0.996 2.7-173.0-134.9 132.7 11.4 -14.4 -8.6 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.886 30.3-102.1-124.0 144.5 13.5 -15.1 -5.5 34 34 A E S S- 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.128 70.1 -51.8 -58.4 165.5 13.7 -18.1 -3.1 35 35 A E S S+ 0 0 115 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.119 80.8 131.8 -51.7 129.2 11.9 -17.9 0.2 36 36 A M - 0 0 14 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.949 56.3 -90.4-165.5 163.0 12.7 -14.8 2.2 37 37 A S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.693 39.7 178.4 -82.0 138.6 10.9 -12.1 4.2 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.977 28.3-110.7-135.7 151.4 9.9 -8.9 2.4 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 70.7 23.4 -79.1 154.8 8.1 -5.9 3.9 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.301 94.8 -32.2 97.5-176.0 4.5 -4.8 3.0 41 41 A R - 0 0 230 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.426 54.6-171.4 -77.5 157.6 1.4 -6.5 1.6 42 42 A W E -I 59 0B 126 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.951 10.9-156.3-141.5 163.1 1.5 -9.3 -0.9 43 43 A K E -I 58 0B 112 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.986 30.4-101.0-137.3 151.4 -0.9 -11.3 -3.0 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.367 40.5 175.7 -71.2 152.0 -0.7 -14.8 -4.4 45 45 A K E -I 56 0B 69 11,-2.1 11,-3.0 -2,-0.1 2,-0.5 -0.983 24.2-136.2-150.4 148.6 0.2 -15.4 -8.1 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.950 20.8-169.9-106.1 135.0 0.9 -18.4 -10.3 47 47 A I E -I 54 0B 22 7,-2.7 7,-2.5 -2,-0.5 2,-0.4 -0.959 5.3-159.3-126.4 144.9 3.8 -18.3 -12.7 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.893 26.1 123.7-127.9 148.3 4.6 -20.8 -15.4 49 49 A G E > -I 52 0B 22 3,-2.4 3,-2.1 -2,-0.4 2,-0.1 -0.745 67.5 -6.9-166.3-145.1 7.4 -22.0 -17.5 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.3 -2,-0.2 102,-0.6 -0.463 132.7 20.2 -66.2 130.7 9.2 -25.2 -18.4 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.314 122.1 -90.1 97.2 -10.9 7.7 -27.9 -16.2 52 52 A G E < -I 49 0B 25 -3,-2.1 -3,-2.4 100,-0.2 2,-0.3 -0.792 64.9 -24.0 112.2-152.3 4.6 -26.0 -15.4 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.736 38.3-168.6-111.0 152.0 3.4 -23.5 -12.8 54 54 A I E -I 47 0B 24 -7,-2.5 -7,-2.7 -2,-0.3 2,-0.4 -0.952 25.4-118.4-129.9 157.6 4.4 -22.6 -9.2 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.793 37.6 172.0 -95.7 136.1 2.6 -20.4 -6.7 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.840 34.2-111.7-137.1 165.1 4.4 -17.3 -5.4 57 57 A R E -IJ 44 77B 49 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.929 29.3-143.2-100.7 130.4 3.8 -14.3 -3.2 58 58 A Q E -IJ 43 76B 32 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.4 -0.853 17.8-176.3-100.3 118.9 3.8 -11.0 -5.1 59 59 A Y E -IJ 42 75B 11 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.928 13.1-149.7-113.0 132.5 5.4 -8.0 -3.3 60 60 A D E + 0 0 73 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.625 66.7 20.7-101.6 158.8 5.2 -4.6 -5.0 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.888 76.3 162.4 55.7 49.4 7.6 -1.5 -4.8 62 62 A I E - J 0 73B 10 11,-2.8 11,-2.1 -3,-0.3 2,-0.4 -0.855 33.3-135.6 -98.8 131.8 10.6 -3.5 -3.6 63 63 A I E + J 0 72B 111 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.703 27.9 175.5 -87.4 134.5 14.1 -1.9 -3.9 64 64 A I E -EJ 15 71B 1 7,-2.4 7,-2.4 -2,-0.4 2,-0.5 -0.939 24.3-144.7-132.9 154.2 16.9 -4.1 -5.2 65 65 A E E -EJ 14 70B 71 -51,-1.8 -51,-2.2 -2,-0.3 2,-0.5 -0.997 18.8-175.0-120.0 124.5 20.5 -3.4 -6.1 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.1 -2,-0.5 -53,-0.2 -0.978 72.3 -23.5-127.1 114.7 21.7 -5.4 -9.1 67 67 A C T 3 S- 0 0 63 -55,-1.7 -1,-0.1 -2,-0.5 -54,-0.1 0.872 128.3 -49.8 48.6 43.1 25.4 -5.2 -10.0 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.481 115.4 116.6 77.2 1.3 25.5 -1.8 -8.2 69 69 A H E < - J 0 66B 67 -3,-2.1 -3,-2.8 2,-0.0 2,-0.2 -0.922 56.9-143.0-104.7 124.2 22.5 -0.4 -10.1 70 70 A K E + J 0 65B 156 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.544 28.7 159.3 -84.9 143.7 19.4 0.4 -7.9 71 71 A A E - J 0 64B 13 -7,-2.4 -7,-2.4 -2,-0.2 2,-0.4 -0.958 26.7-140.8-152.5 169.0 15.9 -0.2 -9.1 72 72 A I E + J 0 63B 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.995 39.3 109.1-135.9 143.6 12.4 -0.7 -7.8 73 73 A G E - 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