==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-FEB-13 4J54 . 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) . 10453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 70.2 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 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 1 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 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 3 2 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 93 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 168.4 -6.6 -13.7 39.5 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.989 360.0-157.5-111.6 113.0 -4.7 -13.2 36.2 3 3 A I E -A 197 0A 32 194,-3.7 194,-2.3 -2,-0.5 2,-0.1 -0.862 7.5-155.4-107.7 118.1 -5.7 -9.7 35.1 4 4 A T - 0 0 76 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.322 18.5-130.4 -80.1 170.5 -5.5 -8.5 31.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.110 70.2 114.4-119.6 25.0 -5.2 -4.8 30.9 6 6 A W S S+ 0 0 183 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.773 90.7 26.4 -64.4 -25.8 -7.9 -4.0 28.3 7 7 A K S S- 0 0 167 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.889 111.3 -75.6-125.9 166.8 -9.5 -1.9 31.0 8 8 A R - 0 0 132 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.376 49.6-119.5 -57.2 132.6 -8.1 -0.1 34.0 9 9 A P + 0 0 6 0, 0.0 15,-2.8 0, 0.0 2,-0.2 -0.487 44.7 171.1 -82.1 77.3 -7.3 -2.7 36.6 10 10 A F E -D 23 0B 64 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.581 9.9-169.3 -78.3 144.9 -9.5 -1.5 39.5 11 11 A V E -D 22 0B 24 11,-2.4 11,-1.9 -2,-0.2 2,-0.4 -0.962 27.5-108.5-132.2 153.5 -9.8 -3.8 42.5 12 12 A T E -D 21 0B 100 -2,-0.3 55,-0.5 9,-0.2 2,-0.4 -0.689 42.1-176.4 -72.2 130.6 -12.1 -3.8 45.5 13 13 A V E -D 20 0B 0 7,-3.0 7,-4.0 -2,-0.4 2,-0.6 -0.999 24.1-151.2-135.6 134.6 -10.1 -2.8 48.6 14 14 A K E -DE 19 65B 95 51,-2.1 51,-2.5 -2,-0.4 2,-0.5 -0.894 23.9-175.8 -95.8 119.7 -11.1 -2.6 52.2 15 15 A V E > -DE 18 64B 0 3,-2.7 3,-1.8 -2,-0.6 49,-0.2 -0.953 65.1 -26.2-126.4 117.9 -8.9 0.0 53.8 16 16 A G T 3 S- 0 0 24 47,-2.6 -1,-0.1 -2,-0.5 48,-0.1 0.885 131.0 -42.1 47.2 48.4 -9.1 0.7 57.6 17 17 A G T 3 S+ 0 0 59 46,-0.2 2,-0.4 1,-0.1 -1,-0.3 -0.064 116.6 103.1 95.9 -29.4 -12.7 -0.6 57.6 18 18 A Q E < -D 15 0B 44 -3,-1.8 -3,-2.7 19,-0.1 2,-0.6 -0.774 67.1-128.4-100.5 133.0 -14.2 1.0 54.5 19 19 A L E +D 14 0B 126 -2,-0.4 -5,-0.3 -5,-0.2 2,-0.2 -0.621 45.1 157.9 -74.1 113.7 -14.9 -0.8 51.1 20 20 A K E -D 13 0B 84 -7,-4.0 -7,-3.0 -2,-0.6 2,-0.3 -0.679 36.0-123.9-129.7-177.9 -13.2 1.3 48.4 21 21 A E E +D 12 0B 114 -9,-0.2 2,-0.3 -2,-0.2 -9,-0.2 -0.964 30.2 171.8-128.7 145.3 -12.0 0.8 44.9 22 22 A A E -D 11 0B 0 -11,-1.9 -11,-2.4 -2,-0.3 2,-0.5 -0.992 33.4-104.7-157.0 158.4 -8.5 1.6 43.6 23 23 A L E -Df 10 84B 7 60,-3.3 62,-3.0 -2,-0.3 2,-0.6 -0.716 27.2-129.9 -89.7 123.0 -6.2 1.2 40.6 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.5 -2,-0.5 62,-0.2 -0.660 36.6-175.0 -68.2 117.6 -3.5 -1.4 40.7 25 25 A D > - 0 0 20 60,-3.0 3,-2.2 -2,-0.6 62,-0.2 -0.852 24.3-178.0-130.8 94.7 -0.6 0.8 39.6 26 26 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.716 86.3 60.4 -70.3 -15.7 2.8 -0.8 39.0 27 27 A G T 3 S+ 0 0 23 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.419 91.1 86.1 -88.8 7.1 4.3 2.6 38.1 28 28 A A < - 0 0 15 -3,-2.2 59,-3.2 57,-0.2 60,-0.2 -0.902 55.4-167.7-107.0 127.6 3.4 3.9 41.6 29 29 A D S S+ 0 0 80 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.824 74.8 50.8 -76.1 -28.6 5.7 3.3 44.5 30 30 A N S S- 0 0 50 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.722 76.4-125.9-115.5 156.8 3.0 4.4 47.1 31 31 A T + 0 0 0 43,-0.4 45,-2.7 -2,-0.3 2,-0.4 -0.894 36.8 177.6-100.7 125.9 -0.6 3.6 47.9 32 32 A I E -gH 76 84B 6 52,-2.0 52,-2.8 -2,-0.5 2,-0.3 -0.998 14.7-173.7-140.9 126.4 -2.8 6.7 47.9 33 33 A F E -g 77 0B 1 43,-2.6 45,-2.2 -2,-0.4 47,-0.1 -0.808 20.9-138.5-112.7 157.0 -6.5 7.4 48.4 34 34 A E S S- 0 0 93 -2,-0.3 -1,-0.1 43,-0.2 43,-0.1 0.858 84.9 -3.5 -82.6 -39.4 -8.4 10.7 48.1 35 35 A D S S+ 0 0 130 42,-0.1 2,-0.2 2,-0.0 -1,-0.1 -0.043 76.6 149.6-157.8 38.2 -10.8 10.9 51.0 36 36 A I - 0 0 11 1,-0.1 2,-1.0 -18,-0.0 -20,-0.1 -0.464 49.4-115.4 -77.8 152.2 -10.9 7.8 53.2 37 37 A N + 0 0 114 -2,-0.2 -19,-0.1 -21,-0.0 -1,-0.1 -0.764 41.8 171.4 -90.6 106.7 -11.7 8.1 56.9 38 38 A L - 0 0 21 -2,-1.0 -22,-0.0 2,-0.1 -21,-0.0 -0.969 31.6-117.5-118.0 133.1 -8.7 7.1 58.9 39 39 A P - 0 0 114 0, 0.0 -23,-0.0 0, 0.0 -2,-0.0 -0.320 64.1 -4.7 -59.6 143.1 -8.5 7.6 62.6 40 40 A G S S- 0 0 63 19,-0.1 -2,-0.1 2,-0.0 2,-0.1 -0.034 93.2 -15.7 88.3-168.7 -5.9 9.8 64.2 41 41 A R - 0 0 216 16,-0.0 2,-0.3 18,-0.0 16,-0.0 -0.435 52.8-160.8 -77.7 157.9 -2.9 12.0 63.5 42 42 A W - 0 0 111 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.879 15.1-124.7-131.1 160.1 -1.1 11.7 60.2 43 43 A K E -I 58 0B 120 15,-2.3 15,-3.6 -2,-0.3 2,-0.1 -0.870 30.7-110.2-105.2 145.2 2.4 12.8 59.2 44 44 A P E +I 57 0B 109 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.452 42.4 175.1 -69.5 144.6 3.0 15.2 56.3 45 45 A K E -I 56 0B 75 11,-2.0 11,-3.0 -2,-0.1 2,-0.4 -0.989 24.7-132.4-146.2 149.0 4.7 13.6 53.3 46 46 A M E -I 55 0B 110 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.848 21.7-172.7-102.8 142.9 5.6 14.7 49.8 47 47 A V E -I 54 0B 5 7,-2.6 7,-3.0 -2,-0.4 2,-0.1 -0.995 10.5-143.4-133.2 140.7 4.8 12.6 46.7 48 48 A G E +I 53 0B 39 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.318 23.2 159.1 -89.5 174.1 5.7 13.2 43.1 49 49 A G E > -I 52 0B 27 3,-0.6 3,-0.8 -2,-0.1 102,-0.1 -0.970 57.1 -69.0-176.8-176.7 3.9 12.5 39.9 50 50 A I T 3 S+ 0 0 44 -2,-0.3 101,-0.2 1,-0.2 103,-0.1 0.842 127.7 40.8 -58.5 -34.4 3.8 13.5 36.2 51 51 A G T 3 S- 0 0 32 99,-2.5 2,-0.3 101,-0.2 100,-0.2 0.591 122.9 -75.7 -97.7 -7.7 2.6 17.0 36.9 52 52 A G E < -I 49 0B 24 -3,-0.8 -3,-0.6 98,-0.6 2,-0.4 -0.988 65.9 -43.1 144.5-155.9 4.7 18.0 40.0 53 53 A F E -I 48 0B 162 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.916 42.5-157.3-123.8 142.3 4.7 17.3 43.7 54 54 A L E -I 47 0B 29 -7,-3.0 -7,-2.6 -2,-0.4 2,-0.4 -0.911 19.0-128.3-117.2 141.8 1.9 17.1 46.3 55 55 A K E +I 46 0B 165 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.738 40.7 177.0 -76.4 128.1 1.6 17.4 50.1 56 56 A V E -I 45 0B 6 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.5 -0.839 32.3-110.7-132.1 169.2 -0.2 14.3 51.4 57 57 A R E -IJ 44 77B 125 20,-3.0 20,-2.5 -2,-0.3 2,-0.5 -0.926 29.2-148.3-105.0 122.5 -1.2 12.8 54.8 58 58 A E E -IJ 43 76B 38 -15,-3.6 -15,-2.3 -2,-0.5 2,-0.4 -0.844 14.1-174.9 -97.1 126.6 0.7 9.7 55.8 59 59 A Y E - J 0 75B 24 16,-2.3 16,-2.7 -2,-0.5 3,-0.3 -0.967 14.2-147.8-117.9 129.2 -1.1 7.1 58.0 60 60 A D E + 0 0 78 -2,-0.4 14,-0.2 14,-0.2 13,-0.1 -0.677 64.9 13.2-105.4 156.7 0.9 4.1 59.3 61 61 A Q E S+ 0 0 163 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.882 76.6 164.9 49.6 53.0 0.0 0.5 60.0 62 62 A V E - J 0 73B 11 11,-2.9 11,-2.8 -3,-0.3 2,-0.3 -0.794 38.0-120.4 -93.5 129.6 -3.3 0.6 58.3 63 63 A P E - J 0 72B 73 0, 0.0 -47,-2.6 0, 0.0 2,-0.4 -0.609 31.2-173.9 -73.5 136.3 -5.0 -2.7 57.5 64 64 A I E -EJ 15 71B 2 7,-3.1 7,-3.5 -2,-0.3 2,-0.5 -0.999 8.9-161.5-131.0 124.3 -5.6 -3.3 53.8 65 65 A E E +EJ 14 70B 84 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.3 -0.976 15.4 168.2-111.8 119.6 -7.5 -6.2 52.3 66 66 A I E > S- J 0 69B 3 3,-1.7 3,-3.5 -2,-0.5 -53,-0.1 -0.990 70.6 -20.3-125.1 134.3 -7.1 -7.2 48.6 67 67 A A T 3 S- 0 0 62 -55,-0.5 3,-0.1 -2,-0.3 -54,-0.1 0.691 130.7 -46.2 40.2 32.8 -8.4 -10.4 47.0 68 68 A G T 3 S+ 0 0 61 1,-0.3 2,-0.6 0, 0.0 -1,-0.3 0.453 110.5 123.9 94.9 0.8 -8.6 -12.1 50.4 69 69 A H E < - J 0 66B 67 -3,-3.5 -3,-1.7 2,-0.0 2,-0.6 -0.841 47.8-155.3 -98.6 130.9 -5.2 -10.9 51.6 70 70 A K E + J 0 65B 174 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.881 25.0 168.4 -92.5 115.4 -5.0 -9.0 54.8 71 71 A V E - J 0 64B 20 -7,-3.5 -7,-3.1 -2,-0.6 2,-0.5 -0.929 30.9-137.3-129.3 162.2 -1.9 -6.8 54.9 72 72 A I E + J 0 63B 92 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.951 43.2 141.4-111.0 123.7 -0.7 -3.9 57.1 73 73 A G E - J 0 62B 10 -11,-2.8 -11,-2.9 -2,-0.5 2,-0.4 -0.877 53.0 -77.4-149.0-177.2 0.8 -1.0 55.3 74 74 A T E - 0 0 49 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.770 42.5-166.7 -83.9 129.6 1.4 2.7 54.9 75 75 A V E - J 0 59B 0 -16,-2.7 -16,-2.3 -2,-0.4 2,-0.3 -0.986 5.0-153.8-123.0 130.2 -1.6 4.5 53.3 76 76 A L E -gJ 32 58B 1 -45,-2.7 -43,-2.6 -2,-0.4 2,-0.5 -0.791 1.3-156.7 -99.8 145.6 -1.4 8.1 51.9 77 77 A V E +gJ 33 57B 12 -20,-2.5 -20,-3.0 -2,-0.3 -43,-0.2 -0.992 39.5 126.4-116.6 124.1 -4.3 10.4 51.7 78 78 A G S S- 0 0 8 -45,-2.2 2,-2.5 -2,-0.5 -22,-0.1 -0.976 70.2 -71.6-166.8 171.4 -3.8 13.1 49.0 79 79 A P + 0 0 83 0, 0.0 72,-0.4 0, 0.0 -45,-0.1 -0.246 65.7 149.1 -77.7 56.4 -5.2 14.8 45.9 80 80 A T - 0 0 2 -2,-2.5 70,-0.1 -47,-0.1 -2,-0.1 -0.669 51.9-131.5 -80.3 143.3 -4.5 12.0 43.5 81 81 A P S S+ 0 0 80 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.646 91.4 21.3 -74.0 -8.7 -7.1 12.0 40.7 82 82 A V S S- 0 0 43 -50,-0.1 2,-0.2 -59,-0.0 -50,-0.1 -0.978 91.0-103.3-151.2 144.2 -7.7 8.2 41.2 83 83 A N - 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