==== 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 23-APR-13 4KB9 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.WANG,J.AGNISWAMY,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10207.0 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 . 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 . 21 10.6 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 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 84 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.5 20.9 5.1 33.1 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.992 360.0-162.7-114.1 114.3 20.5 3.7 29.6 3 3 A I E -A 197 0A 33 194,-3.3 194,-2.3 -2,-0.5 2,-0.1 -0.911 2.0-155.8-109.2 117.3 17.3 5.2 28.0 4 4 A T - 0 0 71 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.361 16.6-129.5 -82.2 172.3 15.8 3.5 25.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.145 75.3 106.6-119.5 21.8 13.7 5.5 22.6 6 6 A W S S+ 0 0 165 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.807 93.7 30.2 -68.3 -27.7 10.5 3.5 22.2 7 7 A K S S- 0 0 161 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.810 111.2 -76.9-120.0 165.5 8.8 6.2 24.4 8 8 A R - 0 0 136 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.391 47.0-117.1 -60.3 136.0 9.6 9.9 24.7 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.478 51.5 168.5 -78.5 73.4 12.7 10.4 26.9 10 10 A L E +D 23 0B 69 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.748 5.9 171.6 -91.4 134.3 10.9 12.3 29.5 11 11 A V E -D 22 0B 21 11,-2.6 11,-2.6 -2,-0.4 2,-0.4 -0.855 34.9-102.4-133.6 166.4 12.6 13.0 32.8 12 12 A T E -D 21 0B 80 -2,-0.3 55,-2.7 9,-0.2 56,-0.3 -0.825 36.5-173.3 -88.9 133.8 12.0 15.1 35.9 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.2 -2,-0.4 2,-0.4 -0.830 13.8-147.1-117.0 161.9 13.9 18.3 36.3 14 14 A K E +DE 19 65B 88 51,-2.3 51,-2.5 -2,-0.3 2,-0.4 -0.990 26.5 157.5-131.3 126.1 14.0 20.7 39.2 15 15 A I E > S+DE 18 64B 1 3,-2.3 3,-2.1 -2,-0.4 49,-0.1 -0.995 71.1 5.9-143.6 134.2 14.4 24.4 38.6 16 16 A G T 3 S- 0 0 62 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.822 130.1 -63.0 63.6 26.3 13.5 27.2 41.0 17 17 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.434 114.6 115.8 76.1 3.7 12.6 24.5 43.6 18 18 A Q E < -D 15 0B 99 -3,-2.1 -3,-2.3 0, 0.0 2,-0.4 -0.850 62.8-132.4-111.1 138.9 9.9 23.2 41.3 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.694 32.4 168.2 -87.6 138.8 9.6 19.9 39.6 20 20 A K E -D 13 0B 46 -7,-2.2 -7,-3.0 -2,-0.4 2,-0.4 -0.945 33.8-114.7-141.4 161.2 8.8 19.8 36.0 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.802 38.1 175.4 -96.8 142.4 8.8 17.2 33.2 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.989 28.4-119.2-146.7 157.9 11.2 17.7 30.3 23 23 A L E -Df 10 84B 11 60,-2.8 62,-3.2 -2,-0.3 2,-0.7 -0.796 21.6-130.8 -96.9 128.4 12.3 16.0 27.1 24 24 A L E - f 0 85B 1 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.712 36.3-172.9 -77.8 115.1 16.0 14.9 26.7 25 25 A D > + 0 0 15 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.836 29.0 179.0-128.2 97.4 16.6 16.3 23.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.701 86.1 63.2 -71.8 -13.2 19.7 15.7 21.2 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.463 88.8 83.3 -84.6 -3.5 18.3 17.7 18.4 28 28 A A < - 0 0 15 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.880 59.3-163.1-104.9 125.2 18.2 20.9 20.5 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.873 78.6 31.4 -66.6 -35.9 21.3 23.0 20.8 30 30 A D S S- 0 0 41 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.770 85.1-105.9-125.1 160.7 19.9 24.8 23.8 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.797 34.8-171.5 -92.2 128.9 17.5 24.2 26.7 32 32 A V E -gH 76 84B 5 52,-1.8 52,-3.0 -2,-0.4 2,-0.3 -0.994 2.2-174.0-130.6 126.3 14.1 25.8 26.4 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 47,-0.2 -0.888 29.4-102.3-120.7 148.0 11.5 25.9 29.2 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.150 66.9 -58.7 -60.6 159.0 7.9 27.1 29.3 35 35 A E S S+ 0 0 124 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.135 77.5 136.1 -48.3 128.8 7.2 30.4 30.9 36 36 A M - 0 0 17 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.928 55.1 -89.7-163.2 168.4 8.3 30.7 34.5 37 37 A S + 0 0 108 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.795 42.1 175.4 -95.5 132.7 10.1 33.1 36.7 38 38 A L - 0 0 15 -2,-0.5 2,-0.1 2,-0.1 24,-0.0 -0.953 29.2-106.5-129.9 152.6 13.8 33.0 37.0 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.389 70.9 17.7 -80.0 159.5 16.2 35.3 38.8 40 40 A G S S- 0 0 67 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.247 95.2 -34.5 88.2-168.9 18.6 37.8 37.4 41 41 A R - 0 0 227 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.565 52.6-150.6 -87.1 154.3 18.8 39.6 34.1 42 42 A W - 0 0 131 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.870 1.7-151.0-122.5 162.7 17.9 38.2 30.8 43 43 A K E -I 58 0B 97 15,-2.0 15,-3.1 -2,-0.3 2,-0.1 -0.895 28.9-101.1-125.6 152.9 19.1 38.7 27.2 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.456 39.1 172.1 -80.7 149.9 17.2 38.3 24.0 45 45 A K E -I 56 0B 71 11,-1.5 11,-2.6 -2,-0.1 2,-0.5 -0.975 22.1-149.1-152.2 144.5 17.6 35.3 21.7 46 46 A M E -I 55 0B 88 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.973 19.4-171.0-109.1 127.6 15.8 34.1 18.6 47 47 A I E -I 54 0B 20 7,-2.4 7,-2.6 -2,-0.5 2,-0.5 -0.938 10.2-145.7-125.1 148.9 15.6 30.3 18.1 48 48 A G E +I 53 0B 45 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.943 24.2 160.9-117.8 125.5 14.4 28.4 15.1 49 49 A G E > -I 52 0B 20 3,-2.5 3,-0.9 -2,-0.5 102,-0.1 -0.441 58.4 -58.6-123.7-153.5 12.6 25.2 15.0 50 50 A I T 3 S+ 0 0 31 1,-0.3 101,-0.2 -2,-0.2 3,-0.1 0.834 131.3 36.4 -63.6 -31.2 10.5 23.2 12.7 51 51 A G T 3 S- 0 0 27 99,-2.2 2,-0.3 1,-0.3 -1,-0.3 0.495 123.1 -79.3-101.6 -1.8 7.8 25.8 12.3 52 52 A G E < -I 49 0B 29 -3,-0.9 -3,-2.5 98,-0.5 -1,-0.3 -0.889 65.0 -39.3 130.7-169.7 9.8 29.0 12.3 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.679 42.6-171.8 -97.9 149.7 11.5 31.3 14.9 54 54 A I E -I 47 0B 25 -7,-2.6 -7,-2.4 -2,-0.3 2,-0.4 -0.964 25.0-116.8-133.2 154.3 10.4 32.4 18.2 55 55 A K E +I 46 0B 168 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.762 36.6 177.4 -86.0 135.5 11.7 35.0 20.7 56 56 A V E -I 45 0B 7 -11,-2.6 -11,-1.5 -2,-0.4 2,-0.5 -0.861 31.5-113.8-131.3 165.9 12.9 33.7 24.1 57 57 A R E -IJ 44 77B 47 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.923 28.6-146.0-101.6 124.5 14.4 35.1 27.2 58 58 A Q E -IJ 43 76B 31 -15,-3.1 -15,-2.0 -2,-0.5 2,-0.5 -0.836 16.3-176.4 -97.5 119.5 18.0 33.9 27.9 59 59 A Y E - J 0 75B 14 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.946 13.9-150.6-110.1 126.6 19.0 33.4 31.5 60 60 A D E + 0 0 69 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.659 66.2 16.1-100.0 155.4 22.6 32.4 32.2 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.859 77.5 165.7 59.3 43.9 24.1 30.4 35.0 62 62 A I E - J 0 73B 14 11,-2.6 11,-2.2 -3,-0.3 2,-0.4 -0.745 37.7-123.7 -92.8 132.6 20.8 28.9 36.3 63 63 A I E + J 0 72B 129 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.641 41.3 165.3 -75.8 127.6 20.9 26.0 38.7 64 64 A I E -EJ 15 71B 1 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.989 28.0-148.5-148.5 132.5 18.9 23.1 37.3 65 65 A E E -EJ 14 70B 54 -51,-2.5 -51,-2.3 -2,-0.3 2,-0.5 -0.897 14.1-167.1-103.3 136.0 18.7 19.3 38.3 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.3 -2,-0.4 -53,-0.2 -0.972 72.2 -25.1-129.2 110.6 18.1 16.9 35.4 67 67 A A T 3 S- 0 0 40 -55,-2.7 -54,-0.1 -2,-0.5 -1,-0.1 0.870 128.9 -48.8 56.2 36.0 17.1 13.3 36.3 68 68 A G T 3 S+ 0 0 53 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.369 115.2 117.5 85.5 -4.3 19.0 13.8 39.6 69 69 A H E < - 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