==== 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 08-MAR-07 2P3B . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.SANCHES,S.KRAUCHENCO,N.H.MARTINS,A.GUSTCHINA,A.WLODAWER, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10046.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 71 35.9 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 . 28 14.1 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 3 2 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 85 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 154.0 39.8 -8.7 2.6 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.969 360.0-159.7-104.6 126.3 39.5 -6.3 -0.3 3 3 A I E -A 197 0A 30 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.953 4.2-155.7-117.4 115.2 36.0 -6.8 -1.8 4 4 A T - 0 0 81 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.356 18.7-129.3 -76.3 170.0 35.2 -5.6 -5.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.161 73.2 111.5-119.1 20.8 31.6 -4.9 -6.4 6 6 A W S S+ 0 0 191 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.847 93.0 24.9 -60.3 -35.8 31.0 -6.9 -9.6 7 7 A K S S- 0 0 129 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.801 111.5 -71.5-118.9 173.5 28.7 -9.0 -7.5 8 8 A R - 0 0 110 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.384 50.1-118.3 -59.8 129.7 26.8 -8.4 -4.3 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.555 49.7 167.9 -75.0 78.7 29.2 -8.1 -1.4 10 10 A L E +D 23 0B 60 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.790 7.5 177.8 -92.7 134.4 27.8 -11.2 0.6 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.896 33.2 -99.0-130.2 164.6 29.8 -12.5 3.5 12 12 A T E -D 21 0B 75 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.679 39.0-176.6 -80.1 133.5 29.3 -15.3 6.2 13 13 A I E -DE 20 66B 1 7,-2.8 7,-2.8 -2,-0.4 2,-0.5 -0.931 15.4-151.4-124.6 151.0 28.1 -14.2 9.6 14 14 A K E +DE 19 65B 84 51,-2.1 51,-2.7 -2,-0.3 2,-0.3 -0.998 26.1 160.8-123.3 128.1 27.5 -16.3 12.7 15 15 A I E > -DE 18 64B 2 3,-2.6 3,-2.0 -2,-0.5 49,-0.1 -0.976 64.0 -2.1-151.4 129.3 24.8 -15.1 15.1 16 16 A G T 3 S- 0 0 52 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.833 129.3 -55.6 59.6 36.9 23.0 -17.0 17.8 17 17 A G T 3 S+ 0 0 74 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.459 117.3 114.2 74.0 2.0 24.8 -20.2 17.0 18 18 A Q E < -D 15 0B 79 -3,-2.0 -3,-2.6 2,-0.0 2,-0.5 -0.847 61.2-134.7-115.6 148.1 23.6 -19.9 13.4 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.819 33.8 162.0-101.2 126.0 25.4 -19.4 10.1 20 20 A K E -D 13 0B 50 -7,-2.8 -7,-2.8 -2,-0.5 2,-0.4 -0.882 36.1-121.2-135.4 167.9 24.0 -16.9 7.6 21 21 A E E -D 12 0B 116 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.942 34.1-178.9-109.6 139.2 25.0 -14.8 4.6 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.4 -0.975 26.7-118.1-140.6 148.3 24.6 -11.1 4.8 23 23 A L E -Df 10 84B 9 60,-2.8 62,-3.2 -2,-0.3 2,-0.8 -0.701 21.8-132.3 -86.7 130.8 25.2 -8.1 2.5 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.759 35.6-171.0 -80.4 113.5 27.8 -5.5 3.5 25 25 A D > - 0 0 18 60,-2.6 3,-1.4 -2,-0.8 62,-0.3 -0.853 30.3-179.7-126.8 101.7 25.8 -2.4 3.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.655 87.0 62.0 -69.3 -18.0 27.2 1.1 3.1 27 27 A G T 3 S+ 0 0 25 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.354 87.4 88.8 -86.0 1.1 23.7 2.6 2.4 28 28 A A < - 0 0 15 -3,-1.4 59,-3.0 57,-0.2 60,-0.2 -0.908 55.3-166.8-104.8 123.4 22.3 1.1 5.6 29 29 A D S S+ 0 0 58 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.909 79.4 32.5 -63.0 -42.0 22.4 3.1 8.9 30 30 A D S S- 0 0 46 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.613 84.8-106.4-118.1 168.5 21.4 -0.1 10.8 31 31 A T - 0 0 0 43,-0.4 45,-2.9 -2,-0.2 2,-0.5 -0.860 35.8-173.3 -98.5 124.3 21.9 -3.8 10.7 32 32 A V E -gH 76 84B 7 52,-1.4 52,-3.7 -2,-0.5 2,-0.3 -0.979 1.8-173.4-130.5 121.1 18.7 -5.7 9.7 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.5 47,-0.2 -0.820 29.4-104.4-114.2 147.8 18.4 -9.5 9.8 34 34 A E - 0 0 75 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.132 66.2 -59.1 -58.4 164.8 15.6 -11.8 8.5 35 35 A E S S+ 0 0 115 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.236 76.1 141.9 -48.8 127.2 13.3 -13.3 11.1 36 36 A M - 0 0 18 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.948 53.3 -97.0-158.5 163.1 15.1 -15.4 13.7 37 37 A S - 0 0 99 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.787 38.5-179.0 -89.2 122.2 14.9 -16.1 17.4 38 38 A L - 0 0 12 -2,-0.6 2,-0.1 2,-0.1 -2,-0.0 -0.988 28.0-121.0-117.2 133.0 17.2 -14.0 19.5 39 39 A P + 0 0 106 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.420 70.0 47.9 -60.6 142.5 17.4 -14.4 23.3 40 40 A G S S- 0 0 60 -2,-0.1 -2,-0.1 19,-0.0 2,-0.1 -0.393 87.2 -54.8 121.6 171.1 16.6 -11.2 25.2 41 41 A R - 0 0 227 -2,-0.1 19,-0.3 19,-0.1 2,-0.3 -0.372 52.9-165.6 -75.2 162.0 14.2 -8.3 25.6 42 42 A W - 0 0 122 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.984 17.0-137.9-150.8 161.1 13.5 -6.0 22.6 43 43 A K E -I 58 0B 96 15,-1.5 15,-2.8 -2,-0.3 2,-0.1 -0.948 28.9-114.4-119.8 138.0 12.1 -2.6 21.6 44 44 A P E +I 57 0B 94 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.443 41.7 172.3 -64.3 145.9 9.8 -1.9 18.6 45 45 A K E -I 56 0B 73 11,-1.8 11,-2.9 -2,-0.1 2,-0.4 -0.977 24.8-138.4-152.9 153.5 11.3 0.3 15.9 46 46 A M E -I 55 0B 97 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.946 17.7-172.2-115.7 138.9 10.4 1.5 12.4 47 47 A I E -I 54 0B 20 7,-2.4 7,-2.2 -2,-0.4 2,-0.3 -0.983 9.3-146.2-128.0 150.0 12.9 1.7 9.5 48 48 A G E +I 53 0B 62 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.766 25.5 142.3-115.9 158.2 12.5 3.2 6.1 49 49 A G E > -I 52 0B 32 3,-2.7 3,-1.5 -2,-0.3 2,-0.2 -0.832 58.8 -28.2-158.2-160.3 13.7 2.5 2.6 50 50 A I T 3 S+ 0 0 33 1,-0.2 99,-0.3 -2,-0.2 102,-0.3 -0.443 129.3 15.5 -62.9 131.7 12.7 2.5 -1.0 51 51 A G T 3 S- 0 0 37 128,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.460 126.0 -67.4 80.5 -4.1 8.9 1.8 -1.2 52 52 A G E < -I 49 0B 32 -3,-1.5 -3,-2.7 98,-0.2 2,-0.3 -0.903 64.9 -38.1 136.4-154.1 8.2 2.6 2.4 53 53 A F E -I 48 0B 140 -2,-0.3 2,-0.3 98,-0.2 -5,-0.2 -0.708 33.6-163.9-114.9 159.9 8.6 1.6 6.0 54 54 A I E -I 47 0B 23 -7,-2.2 -7,-2.4 -2,-0.3 2,-0.4 -0.980 21.9-122.2-136.7 155.7 8.7 -1.6 8.0 55 55 A K E +I 46 0B 135 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.801 37.3 175.1 -92.0 135.4 8.4 -2.5 11.7 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-1.8 -2,-0.4 2,-0.5 -0.876 31.4-113.5-132.8 167.4 11.3 -4.4 13.2 57 57 A R E -IJ 44 77B 63 20,-3.0 20,-2.7 -2,-0.3 2,-0.5 -0.909 28.7-143.5-104.2 130.5 12.4 -5.7 16.6 58 58 A Q E -IJ 43 76B 34 -15,-2.8 -15,-1.5 -2,-0.5 2,-0.4 -0.856 16.1-175.1 -99.0 125.4 15.5 -4.1 18.1 59 59 A Y E - J 0 75B 7 16,-2.7 16,-2.6 -2,-0.5 3,-0.3 -0.973 11.4-151.2-115.2 130.4 18.1 -6.1 20.1 60 60 A D E + 0 0 59 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.575 68.9 16.8 -95.4 158.1 21.1 -4.5 21.9 61 61 A Q E S+ 0 0 165 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.893 78.4 164.1 51.1 51.0 24.5 -5.9 22.7 62 62 A I E - J 0 73B 25 11,-2.9 11,-2.4 -3,-0.3 2,-0.5 -0.857 34.8-130.8 -99.3 134.9 24.2 -8.8 20.3 63 63 A L E + J 0 72B 99 -2,-0.4 -47,-0.5 9,-0.2 2,-0.4 -0.738 31.1 174.8 -83.9 124.7 27.4 -10.6 19.4 64 64 A I E -EJ 15 71B 1 7,-2.7 7,-2.5 -2,-0.5 2,-0.6 -0.995 24.2-148.3-129.9 140.7 27.9 -11.2 15.7 65 65 A E E -EJ 14 70B 46 -51,-2.7 -51,-2.1 -2,-0.4 2,-0.7 -0.953 15.4-171.4-106.1 117.0 30.9 -12.6 13.8 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-1.7 -2,-0.6 -53,-0.2 -0.930 75.5 -27.7-109.8 104.0 31.2 -11.0 10.4 67 67 A C T 3 S- 0 0 51 -55,-2.6 -1,-0.2 -2,-0.7 -54,-0.1 0.902 126.6 -47.2 59.9 42.3 33.8 -12.9 8.3 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.394 115.8 115.2 79.1 -5.4 35.7 -14.0 11.4 69 69 A H E < - 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