==== 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 06-FEB-02 1KZK . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS; . AUTHOR K.K.REILING,N.F.ENDRES,D.S.DAUBER,C.S.CRAIK,R.M.STROUD . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10070.0 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 . 13 6.6 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 . 18 9.1 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 . 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 3 1 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 73 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.9 28.3 6.2 -3.4 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.967 360.0-159.7-118.1 109.2 24.5 5.9 -3.3 3 3 A I E -A 197 0A 30 194,-2.8 194,-2.1 -2,-0.5 2,-0.1 -0.814 1.8-156.9 -98.8 114.3 23.8 2.7 -1.3 4 4 A T - 0 0 79 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.418 17.9-128.1 -84.0 177.2 20.3 1.1 -1.8 5 5 A L S S+ 0 0 0 190,-0.3 186,-0.2 182,-0.1 185,-0.1 -0.121 70.7 112.2-125.4 25.8 19.0 -1.2 1.1 6 6 A W S S+ 0 0 189 185,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.819 92.4 27.1 -69.7 -29.5 17.8 -4.6 -0.4 7 7 A K S S- 0 0 71 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.797 112.1 -73.5-120.7 164.9 20.7 -6.2 1.4 8 8 A R - 0 0 107 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.335 51.0-116.8 -54.4 132.2 22.6 -5.2 4.6 9 9 A P + 0 0 5 0, 0.0 15,-2.4 0, 0.0 2,-0.3 -0.481 50.4 167.9 -78.6 76.7 24.8 -2.1 3.8 10 10 A L E +D 23 0B 95 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.714 6.7 173.4 -90.8 137.5 28.2 -3.7 4.4 11 11 A V E -D 22 0B 17 11,-2.5 11,-2.6 -2,-0.3 2,-0.4 -0.930 35.2-100.3-137.9 162.5 31.5 -2.0 3.4 12 12 A T E -D 21 0B 67 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.723 40.0-176.0 -83.0 133.7 35.2 -2.6 3.8 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.3 -2,-0.4 2,-0.4 -0.856 18.9-143.0-119.9 159.2 36.9 -0.5 6.5 14 14 A R E +DE 19 65B 119 51,-2.0 51,-2.4 -2,-0.3 2,-0.3 -0.999 27.0 165.2-120.3 129.4 40.6 -0.1 7.6 15 15 A I E > -DE 18 64B 2 3,-2.1 3,-2.4 -2,-0.4 49,-0.1 -0.992 69.5 -4.4-143.8 130.4 41.3 0.3 11.3 16 16 A G T 3 S- 0 0 61 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.765 130.8 -57.8 59.9 25.4 44.7 -0.1 13.1 17 17 A G T 3 S+ 0 0 44 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.227 115.8 112.3 86.0 -11.7 46.2 -1.2 9.7 18 18 A Q E < -D 15 0B 128 -3,-2.4 -3,-2.1 1,-0.0 2,-0.3 -0.731 62.8-131.5-102.4 142.8 43.7 -4.1 9.4 19 19 A L E +D 14 0B 108 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.687 33.3 166.7 -91.7 136.9 40.8 -4.5 6.9 20 20 A K E -D 13 0B 51 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.4 -0.953 36.0-115.8-140.0 159.8 37.4 -5.5 8.2 21 21 A E E +D 12 0B 106 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.822 40.3 177.5 -92.0 138.5 33.8 -5.7 6.9 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.4 -0.995 28.0-118.0-147.0 153.7 31.3 -3.4 8.8 23 23 A L E -Df 10 84B 5 60,-2.9 62,-3.0 -2,-0.3 2,-0.9 -0.764 19.4-134.8 -93.1 124.9 27.6 -2.3 8.7 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.4 62,-0.1 -0.749 34.6-176.7 -81.8 106.4 26.6 1.3 8.0 25 25 A D > - 0 0 17 60,-2.5 3,-1.5 -2,-0.9 62,-0.3 -0.841 25.8-179.3-120.7 99.0 24.0 1.7 10.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.690 85.3 62.8 -71.6 -16.5 22.0 5.0 11.1 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.453 87.9 86.3 -86.9 -3.0 20.1 3.6 14.2 28 28 A A < - 0 0 17 -3,-1.5 59,-2.7 57,-0.2 60,-0.2 -0.872 59.1-162.4 -99.9 125.3 23.4 3.3 16.2 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.1 57,-0.2 2,-0.2 0.853 77.8 34.8 -67.1 -36.8 24.6 6.4 18.2 30 30 A D S S- 0 0 48 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.711 83.9-109.3-117.7 161.6 28.1 4.9 18.4 31 31 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.860 38.3-175.8 -90.0 125.5 30.6 2.8 16.4 32 32 A V E -gH 76 84B 5 52,-1.5 52,-2.9 -2,-0.5 2,-0.3 -0.989 2.7-169.7-134.2 120.7 30.9 -0.7 18.0 33 33 A L E -g 77 0B 2 43,-2.8 45,-2.2 -2,-0.4 47,-0.3 -0.827 28.4-102.8-113.4 150.7 33.4 -3.4 16.8 34 34 A E - 0 0 91 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.209 69.7 -55.4 -59.0 158.0 33.8 -7.1 17.7 35 35 A E S S+ 0 0 118 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.048 80.6 136.1 -43.9 127.5 36.7 -8.0 20.0 36 36 A M - 0 0 24 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.947 54.1 -94.9-163.2 165.6 40.1 -6.8 18.8 37 37 A N + 0 0 152 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.789 38.1 177.7 -88.4 131.8 43.3 -5.1 20.0 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.991 27.0-115.1-130.9 147.9 43.6 -1.2 19.6 39 39 A P + 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.371 67.9 20.9 -79.9 156.8 46.5 1.0 20.8 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.342 95.6 -17.6 91.9-166.9 46.4 3.6 23.4 41 41 A K + 0 0 199 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.355 54.9 174.9 -78.2 152.7 44.2 4.5 26.5 42 42 A W - 0 0 132 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.969 13.0-160.0-148.0 159.6 40.6 3.1 27.1 43 43 A K E -I 58 0B 115 15,-1.2 15,-2.7 -2,-0.3 2,-0.1 -0.978 33.2 -95.6-137.8 153.7 38.0 3.3 29.8 44 44 A P E +I 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.387 46.0 171.8 -67.4 148.8 34.9 1.1 30.6 45 45 A K E -I 56 0B 79 11,-1.9 11,-2.8 -2,-0.1 2,-0.4 -0.960 23.8-137.7-150.6 156.5 31.5 2.2 29.2 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.979 19.9-179.1-123.8 138.3 27.9 0.8 28.9 47 47 A I E -I 54 0B 16 7,-1.8 7,-2.3 -2,-0.4 2,-0.4 -0.939 13.8-142.7-132.1 155.0 25.6 1.0 25.9 48 48 A G E +I 53 0B 45 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.956 23.4 158.8-127.8 139.6 22.0 -0.2 25.2 49 49 A G E > -I 52 0B 26 3,-2.4 3,-0.8 -2,-0.4 102,-0.1 -0.420 61.3 -46.7-130.3-150.5 20.4 -1.6 22.1 50 50 A I T 3 S+ 0 0 33 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.796 134.4 35.5 -63.3 -31.3 17.4 -3.8 21.1 51 51 A G T 3 S- 0 0 26 99,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.504 120.1 -89.3-100.7 -6.5 18.0 -6.4 23.8 52 52 A G E < -I 49 0B 27 -3,-0.8 -3,-2.4 98,-0.7 -1,-0.3 -0.929 64.1 -24.1 127.2-165.0 19.3 -4.4 26.7 53 53 A F E -I 48 0B 153 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.650 46.3-176.2 -96.2 145.7 22.7 -3.1 28.0 54 54 A I E -I 47 0B 24 -7,-2.3 -7,-1.8 -2,-0.2 2,-0.4 -0.925 27.8-112.9-130.4 160.3 26.3 -4.4 27.5 55 55 A K E +I 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.787 40.3 172.5 -90.7 132.5 29.8 -3.5 28.7 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-1.9 -2,-0.4 2,-0.5 -0.881 33.4-115.6-136.5 163.6 32.3 -2.1 26.2 57 57 A R E -IJ 44 77B 48 20,-2.4 20,-2.0 -2,-0.3 2,-0.6 -0.937 28.6-143.8-101.0 130.4 35.8 -0.6 26.1 58 58 A Q E -IJ 43 76B 25 -15,-2.7 -15,-1.2 -2,-0.5 2,-0.4 -0.866 17.2-177.1-102.5 116.7 35.9 3.0 24.8 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.944 14.7-151.8-111.0 123.8 38.9 4.2 22.7 60 60 A D E + 0 0 80 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.671 65.2 15.3 -98.3 152.1 39.0 7.8 21.7 61 61 A Q E S+ 0 0 164 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.877 77.2 161.5 60.9 47.6 40.6 9.6 18.6 62 62 A I E - J 0 73B 17 11,-2.5 11,-2.2 -3,-0.3 -1,-0.2 -0.872 37.6-127.3 -99.8 121.1 41.0 6.4 16.5 63 63 A P E + J 0 72B 83 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.492 31.1 177.7 -65.6 136.6 41.5 6.8 12.7 64 64 A V E -EJ 15 71B 5 7,-2.7 7,-2.0 -2,-0.2 2,-0.5 -0.979 20.3-150.5-140.5 126.3 39.1 4.7 10.6 65 65 A E E -EJ 14 70B 101 -51,-2.4 -51,-2.0 -2,-0.3 2,-0.5 -0.878 17.5-168.4 -98.5 125.1 38.9 4.6 6.7 66 66 A I E > -EJ 13 69B 0 3,-2.9 3,-2.0 -2,-0.5 -53,-0.2 -0.953 67.5 -30.6-123.1 108.9 35.3 3.8 5.6 67 67 A C T 3 S- 0 0 54 -55,-2.0 -1,-0.2 -2,-0.5 -54,-0.1 0.901 128.9 -45.5 51.8 40.4 34.7 3.0 1.9 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.424 116.9 111.2 89.1 -5.2 37.6 5.3 1.0 69 69 A H E < - J 0 66B 70 -3,-2.0 -3,-2.9 0, 0.0 2,-0.3 -0.890 63.1-124.6-110.4 134.9 36.7 8.2 3.3 70 70 A K E + J 0 65B 83 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.574 31.0 167.8 -83.6 134.7 38.7 9.2 6.4 71 71 A A E - 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