==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-NOV-11 3UHL . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.AGNISWAMY,S.CHEN-HSIANG,I.WEBER . 397 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 142 35.8 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 . 10 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 53 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 RESIDUES PER ALPHA HELIX . 0 4 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 PARALLEL BRIDGES PER LADDER . 4 5 6 1 0 6 1 4 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 2 0 0 0 2 0 0 0 0 0 0 0 1 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 95 0, 0.0 198,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-150.9 -8.4 -25.3 -35.0 2 2 A Q E -A 198 0A 116 196,-0.2 2,-0.5 197,-0.0 196,-0.2 -0.971 360.0-166.5-123.9 126.3 -8.4 -21.7 -33.7 3 3 A I E -A 197 0A 29 194,-2.8 194,-2.8 -2,-0.5 2,-0.2 -0.900 9.3-156.9-118.2 120.0 -5.5 -19.4 -34.0 4 4 A T - 0 0 65 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.450 25.7-124.9 -82.6 172.0 -4.8 -16.1 -32.3 5 5 A L S S+ 0 0 0 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.112 79.8 105.6-114.6 22.1 -2.4 -13.7 -34.1 6 6 A W S S+ 0 0 46 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.912 90.2 38.1 -65.2 -45.4 0.2 -13.0 -31.4 7 7 A K S S- 0 0 175 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.733 110.1 -90.9 -96.8 158.1 2.5 -15.3 -33.3 8 8 A R - 0 0 107 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.393 48.0-110.5 -63.3 142.1 2.7 -15.3 -37.1 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.2 -0.373 54.3 162.5 -86.3 69.7 0.2 -18.0 -38.2 10 10 A F E -D 23 0B 78 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.585 12.5-177.9 -77.3 141.1 2.6 -20.6 -39.5 11 11 A V E -D 22 0B 23 11,-2.0 11,-2.5 -2,-0.2 2,-0.4 -0.943 31.8-105.5-140.1 161.3 1.2 -24.1 -39.9 12 12 A T E -D 21 0B 99 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.763 40.6-173.4 -89.2 133.5 2.4 -27.4 -41.0 13 13 A V E -DE 20 66B 0 7,-3.1 7,-2.6 -2,-0.4 2,-0.6 -0.957 23.0-146.3-127.2 146.1 1.3 -28.4 -44.5 14 14 A K E -DE 19 65B 88 51,-2.7 51,-2.3 -2,-0.3 2,-0.5 -0.975 25.8-177.9-110.1 113.0 1.7 -31.6 -46.4 15 15 A V E > -DE 18 64B 0 3,-3.4 3,-1.4 -2,-0.6 2,-0.4 -0.942 63.9 -33.6-123.3 113.1 2.0 -30.5 -50.0 16 16 A G T 3 S- 0 0 17 47,-3.2 22,-0.1 -2,-0.5 49,-0.1 -0.718 128.1 -34.9 70.6-132.0 2.3 -33.2 -52.5 17 17 A G T 3 S+ 0 0 59 -2,-0.4 -1,-0.3 -3,-0.1 2,-0.2 0.691 121.4 94.0 -85.7 -19.3 4.2 -35.7 -50.4 18 18 A Q E < -D 15 0B 55 -3,-1.4 -3,-3.4 19,-0.2 2,-0.4 -0.487 66.2-132.1 -97.9 147.1 6.3 -33.2 -48.5 19 19 A L E +D 14 0B 122 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.713 35.5 160.2 -90.6 129.3 5.9 -31.4 -45.1 20 20 A K E -D 13 0B 53 -7,-2.6 -7,-3.1 -2,-0.4 2,-0.4 -0.970 39.6-117.1-142.7 157.4 6.5 -27.6 -45.1 21 21 A E E +D 12 0B 135 -2,-0.3 62,-0.5 -9,-0.2 2,-0.4 -0.842 38.2 178.2 -90.1 134.8 5.7 -24.7 -42.9 22 22 A A E -Df 11 83B 0 -11,-2.5 -11,-2.0 -2,-0.4 2,-0.5 -0.998 27.0-121.3-141.0 148.0 3.5 -22.1 -44.5 23 23 A L E -Df 10 84B 12 60,-3.1 62,-2.7 -2,-0.4 2,-0.6 -0.714 20.4-129.9 -89.7 126.7 2.0 -18.9 -43.4 24 24 A L E - f 0 85B 4 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.612 34.2-173.5 -73.4 115.9 -1.8 -18.5 -43.5 25 25 A D > - 0 0 23 60,-2.6 3,-1.7 -2,-0.6 62,-0.2 -0.867 24.1-178.2-125.5 98.1 -2.0 -15.2 -45.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.597 86.4 61.0 -72.9 -8.9 -5.4 -13.6 -45.6 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.456 91.3 82.5 -88.9 -1.0 -3.8 -10.8 -47.6 28 28 A A < - 0 0 17 -3,-1.7 59,-2.6 57,-0.2 60,-0.2 -0.870 60.6-159.3-111.4 134.9 -2.6 -13.1 -50.3 29 29 A D S S+ 0 0 84 -2,-0.4 59,-1.2 57,-0.2 2,-0.2 0.871 75.0 38.3 -77.2 -34.3 -4.8 -14.3 -53.3 30 30 A N S S- 0 0 73 57,-0.2 2,-0.6 56,-0.1 57,-0.1 -0.639 79.4-112.8-117.7 174.3 -2.7 -17.4 -54.2 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.903 39.0-179.1-111.2 116.0 -0.7 -20.1 -52.5 32 32 A I E -gH 76 84B 43 52,-1.3 52,-2.7 -2,-0.6 2,-0.3 -0.975 9.3-177.7-123.8 137.7 3.0 -19.8 -53.2 33 33 A F E -g 77 0B 0 43,-2.8 45,-2.0 -2,-0.4 2,-0.2 -0.934 4.3-172.1-123.8 151.1 5.9 -22.0 -52.2 34 34 A E + 0 0 72 -2,-0.3 49,-0.1 43,-0.2 42,-0.0 -0.664 69.2 41.9-115.7-176.4 9.7 -21.7 -52.8 35 35 A D S S+ 0 0 136 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.817 90.2 144.8 54.0 38.0 12.4 -24.4 -51.9 36 36 A I - 0 0 27 -3,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.870 51.1-159.3-129.5 155.7 10.2 -27.2 -53.2 37 37 A N + 0 0 127 -2,-0.3 -19,-0.2 2,-0.0 -2,-0.0 -0.848 23.8 172.7-124.1 82.1 10.2 -30.6 -55.0 38 38 A L - 0 0 15 -2,-0.5 -22,-0.1 1,-0.1 4,-0.1 -0.807 25.2-152.2 -89.5 134.6 6.7 -31.3 -56.3 39 39 A P + 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.549 58.9 115.0 -82.5 -0.9 6.5 -34.4 -58.5 40 40 A G S S- 0 0 33 1,-0.1 2,-0.5 20,-0.0 21,-0.1 0.093 80.2 -95.0 -68.3 168.0 3.6 -32.9 -60.5 41 41 A R - 0 0 238 19,-0.2 19,-0.7 20,-0.1 2,-0.3 -0.767 53.4-164.1 -70.9 126.1 3.2 -31.9 -64.1 42 42 A W E -I 59 0B 119 -2,-0.5 17,-0.2 17,-0.2 15,-0.0 -0.819 13.4-153.9-112.8 154.4 3.9 -28.1 -64.0 43 43 A K E -I 58 0B 94 15,-2.7 15,-2.8 -2,-0.3 2,-0.1 -0.941 26.4-108.1-120.5 149.3 3.2 -25.3 -66.4 44 44 A P E -I 57 0B 99 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.430 32.2-152.7 -71.0 156.5 5.1 -22.0 -66.7 45 45 A K E -I 56 0B 91 11,-1.9 2,-0.7 9,-0.1 11,-0.5 -0.985 11.7-130.1-134.5 140.9 3.5 -18.8 -65.5 46 46 A M + 0 0 151 -2,-0.4 2,-0.4 9,-0.1 9,-0.1 -0.817 33.4 165.3 -98.1 112.1 3.9 -15.2 -66.6 47 47 A V - 0 0 52 -2,-0.7 7,-2.5 7,-0.5 2,-0.2 -0.945 30.7-135.6-130.9 112.6 4.4 -12.9 -63.7 48 48 A G + 0 0 64 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.387 36.1 164.8 -67.9 132.3 5.8 -9.3 -64.4 49 49 A G > - 0 0 24 3,-0.4 3,-2.4 -2,-0.2 2,-0.4 -0.863 46.9 -64.4-142.2 175.3 8.5 -8.2 -62.0 50 50 A I T 3 S+ 0 0 136 1,-0.3 102,-0.0 -2,-0.3 101,-0.0 -0.493 126.9 11.6 -64.2 121.3 11.2 -5.7 -61.4 51 51 A G T 3 S- 0 0 89 -2,-0.4 -1,-0.3 3,-0.0 2,-0.2 0.505 133.2 -61.5 87.3 7.2 13.7 -6.3 -64.2 52 52 A G S < S+ 0 0 39 -3,-2.4 -3,-0.4 2,-0.0 2,-0.1 -0.716 95.0 1.2 120.2-168.0 11.3 -8.6 -66.1 53 53 A F - 0 0 142 -2,-0.2 -5,-0.2 -5,-0.2 2,-0.1 -0.293 61.4-135.6 -61.0 126.4 9.5 -12.0 -65.7 54 54 A L - 0 0 63 -7,-2.5 2,-0.9 -2,-0.1 -7,-0.5 -0.458 30.4-103.9 -74.0 155.8 9.9 -13.7 -62.3 55 55 A K + 0 0 179 -2,-0.1 2,-0.4 -9,-0.1 -9,-0.1 -0.784 56.9 161.2 -94.0 108.7 10.6 -17.4 -62.5 56 56 A V E -I 45 0B 19 -2,-0.9 -11,-1.9 -11,-0.5 2,-0.3 -0.995 21.0-169.8-140.8 124.1 7.3 -19.0 -61.6 57 57 A R E -IJ 44 77B 122 20,-2.5 20,-3.3 -2,-0.4 2,-0.4 -0.847 13.3-144.1-113.5 151.8 5.9 -22.5 -62.2 58 58 A E E -IJ 43 76B 19 -15,-2.8 -15,-2.7 -2,-0.3 2,-0.5 -0.984 9.8-167.9-123.5 132.1 2.3 -23.6 -61.6 59 59 A Y E -IJ 42 75B 17 16,-2.6 16,-2.9 -2,-0.4 3,-0.2 -0.971 6.0-176.9-119.8 122.8 1.3 -27.1 -60.3 60 60 A D E + 0 0 56 -19,-0.7 -19,-0.2 -2,-0.5 14,-0.2 -0.578 67.1 45.1-104.8 175.5 -2.4 -28.2 -60.4 61 61 A Q E S+ 0 0 147 1,-0.2 -1,-0.2 -2,-0.2 13,-0.1 0.840 78.6 158.1 55.1 33.5 -3.6 -31.5 -59.0 62 62 A V E - J 0 73B 7 11,-2.1 11,-3.0 -3,-0.2 2,-0.3 -0.844 42.0-134.1 -93.6 117.3 -1.6 -30.9 -55.9 63 63 A P E - J 0 72B 70 0, 0.0 -47,-3.2 0, 0.0 2,-0.4 -0.577 30.7-177.2 -58.6 123.2 -2.7 -32.8 -52.7 64 64 A I E -EJ 15 71B 1 7,-3.2 7,-3.4 -2,-0.3 2,-0.4 -0.997 6.2-178.7-126.2 129.6 -2.6 -30.2 -50.0 65 65 A E E +EJ 14 70B 54 -51,-2.3 -51,-2.7 -2,-0.4 2,-0.4 -0.989 6.8 171.6-134.6 132.9 -3.4 -31.0 -46.4 66 66 A I E > S-EJ 13 69B 2 3,-1.6 3,-1.6 -2,-0.4 -53,-0.1 -0.986 74.6 -14.1-134.4 122.9 -3.5 -28.7 -43.4 67 67 A A T 3 S- 0 0 58 -55,-0.5 2,-0.1 -2,-0.4 3,-0.1 0.905 129.9 -49.1 51.6 48.3 -4.7 -29.7 -40.0 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.004 109.0 121.3 86.8 -30.9 -6.4 -32.9 -41.3 69 69 A H E < - J 0 66B 74 -3,-1.6 -3,-1.6 -2,-0.1 2,-0.5 -0.544 46.8-162.6 -68.0 122.9 -8.2 -31.2 -44.2 70 70 A K E + J 0 65B 155 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.960 19.3 159.9-113.3 124.6 -7.1 -32.9 -47.4 71 71 A V E - J 0 64B 29 -7,-3.4 -7,-3.2 -2,-0.5 2,-0.6 -0.919 40.0-121.8-138.0 162.0 -7.7 -31.0 -50.7 72 72 A I E + J 0 63B 100 -2,-0.3 2,-0.2 -9,-0.2 -11,-0.1 -0.952 49.3 151.6-105.1 119.9 -6.6 -30.8 -54.3 73 73 A G E - 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