==== 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 2P3C . 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) . 9661.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 140 70.7 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 . 36 18.2 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 . 8 4.0 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 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 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 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 82 0, 0.0 198,-1.6 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 156.2 -12.3 -37.9 11.6 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.897 360.0-162.9 -97.7 108.6 -14.1 -36.3 14.5 3 3 A I E -A 197 0A 36 194,-3.2 194,-3.1 -2,-0.7 2,-0.1 -0.844 2.9-155.1 -92.4 115.1 -11.8 -33.7 16.0 4 4 A T - 0 0 73 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.313 19.1-126.3 -72.4 176.0 -12.6 -32.5 19.6 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.3 1,-0.2 185,-0.1 0.055 73.3 114.1-122.9 28.0 -11.4 -29.0 20.5 6 6 A W S S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.844 91.6 24.5 -67.6 -31.7 -9.4 -29.5 23.8 7 7 A K S S- 0 0 123 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.818 112.0 -69.7-120.8 168.9 -6.5 -28.5 21.7 8 8 A R - 0 0 88 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.339 50.5-119.3 -46.2 128.2 -6.0 -26.4 18.6 9 9 A P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.504 49.8 168.8 -76.1 70.5 -7.4 -28.4 15.7 10 10 A L E -D 23 0B 47 -2,-2.1 2,-0.3 13,-0.2 13,-0.3 -0.717 8.4-178.2 -85.0 135.8 -4.0 -28.6 13.9 11 11 A V E -D 22 0B 1 11,-3.8 11,-2.6 -2,-0.4 2,-0.4 -0.909 31.0-105.3-129.2 159.5 -3.9 -31.0 10.9 12 12 A T E -D 21 0B 53 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.694 39.9-172.6 -80.8 133.8 -1.2 -32.0 8.5 13 13 A I E -DE 20 66B 2 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.898 18.6-150.8-120.2 155.3 -1.5 -30.5 5.0 14 14 A K E +DE 19 65B 86 51,-2.4 51,-3.5 -2,-0.3 2,-0.3 -0.999 27.8 160.0-124.7 126.4 0.3 -31.1 1.8 15 15 A V E > -DE 18 64B 2 3,-2.1 3,-2.8 -2,-0.5 49,-0.2 -0.977 67.0 -7.3-148.6 131.5 0.4 -28.1 -0.5 16 16 A G T 3 S- 0 0 51 47,-0.7 3,-0.1 -2,-0.3 21,-0.1 0.733 129.0 -54.6 51.1 33.6 2.9 -27.5 -3.3 17 17 A G T 3 S+ 0 0 71 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.326 115.4 115.0 83.8 -6.0 4.9 -30.6 -2.4 18 18 A Q E < -D 15 0B 61 -3,-2.8 -3,-2.1 19,-0.1 2,-0.5 -0.732 61.5-135.2-106.5 149.5 5.4 -29.4 1.2 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.865 35.2 165.9-100.8 126.2 4.2 -30.8 4.4 20 20 A K E -D 13 0B 59 -7,-2.4 -7,-3.1 -2,-0.5 2,-0.4 -0.898 35.4-125.1-133.5 161.3 2.8 -28.2 6.8 21 21 A E E +D 12 0B 98 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.889 36.1 178.7-102.0 145.6 0.7 -28.1 9.9 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-3.8 -2,-0.4 2,-0.5 -0.996 28.2-116.7-150.8 153.8 -2.4 -26.0 9.7 23 23 A L E -Df 10 84B 7 60,-3.2 62,-3.5 -2,-0.3 2,-0.8 -0.754 21.4-131.9 -98.0 124.1 -5.3 -25.0 11.8 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.702 36.2-171.8 -72.2 110.2 -8.8 -26.0 10.8 25 25 A D > + 0 0 16 60,-3.1 3,-1.9 -2,-0.8 62,-0.3 -0.859 28.7 179.7-125.3 96.0 -10.4 -22.7 11.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.642 87.4 62.9 -67.5 -15.5 -14.2 -22.3 11.1 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.317 88.3 85.9 -88.6 3.4 -13.6 -18.6 11.9 28 28 A A < - 0 0 14 -3,-1.9 59,-3.1 57,-0.2 60,-0.2 -0.934 54.5-168.9-110.8 121.9 -11.7 -18.1 8.7 29 29 A D S S+ 0 0 80 -2,-0.5 59,-1.7 57,-0.2 2,-0.2 0.902 79.8 41.4 -63.3 -39.5 -13.5 -17.4 5.4 30 30 A D S S- 0 0 43 57,-0.2 2,-0.5 56,-0.2 57,-0.1 -0.668 82.4-116.4-117.9 158.6 -10.2 -18.0 3.7 31 31 A T - 0 0 0 43,-0.5 45,-3.3 -2,-0.2 2,-0.4 -0.841 34.1-172.9 -96.1 127.8 -7.2 -20.3 3.7 32 32 A V E -gH 76 84B 5 52,-1.8 52,-3.5 -2,-0.5 2,-0.3 -0.973 4.1-173.1-131.9 123.3 -4.0 -18.6 4.6 33 33 A L E -g 77 0B 0 43,-3.1 45,-2.1 -2,-0.4 2,-0.3 -0.870 7.1-157.6-118.0 144.3 -0.5 -20.1 4.6 34 34 A E S S+ 0 0 53 -2,-0.3 3,-0.1 43,-0.2 49,-0.0 -0.725 71.7 15.8-103.2 160.4 2.9 -18.7 5.7 35 35 A D S S+ 0 0 135 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.802 86.7 130.0 50.6 41.2 6.3 -19.8 4.6 36 36 A I - 0 0 14 -3,-0.2 2,-0.8 2,-0.0 -1,-0.2 -1.000 56.9-135.6-123.4 133.2 5.3 -21.7 1.4 37 37 A A - 0 0 78 -2,-0.4 -19,-0.1 -21,-0.1 -3,-0.0 -0.806 28.9-173.2 -73.7 112.0 6.8 -21.3 -2.0 38 38 A L - 0 0 17 -2,-0.8 2,-0.1 2,-0.1 -2,-0.0 -0.984 16.7-134.0-109.4 126.0 3.6 -21.2 -4.2 39 39 A P + 0 0 109 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.365 54.7 12.9 -78.9 153.1 4.4 -21.2 -7.9 40 40 A G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.0 2,-0.0 -0.211 92.8 -18.8 91.1-173.0 2.8 -19.0 -10.6 41 41 A K + 0 0 194 -2,-0.0 19,-0.3 1,-0.0 2,-0.3 -0.196 54.1 168.9 -71.4 163.1 0.6 -15.8 -10.8 42 42 A W - 0 0 109 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.923 27.1-119.2-161.3 174.4 -1.5 -14.3 -8.0 43 43 A K E -I 58 0B 107 15,-1.5 15,-2.7 -2,-0.3 2,-0.1 -0.980 34.4-102.1-130.9 144.0 -3.5 -11.1 -7.1 44 44 A P E +I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.370 48.0 171.6 -66.8 140.4 -3.0 -8.7 -4.2 45 45 A K E -I 56 0B 71 11,-2.0 11,-3.2 -2,-0.1 2,-0.4 -0.979 25.5-144.7-149.3 154.3 -5.5 -9.2 -1.3 46 46 A M E -I 55 0B 109 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.986 13.1-170.4-120.7 133.9 -6.1 -8.0 2.2 47 47 A I E -I 54 0B 16 7,-2.3 7,-2.5 -2,-0.4 2,-0.3 -0.980 10.9-147.1-119.8 144.0 -7.5 -10.1 5.0 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.765 25.7 150.5-105.4 152.7 -8.6 -8.7 8.4 49 49 A G E > -I 52 0B 28 3,-2.7 3,-1.0 101,-0.4 2,-0.1 -0.683 57.8 -35.2-147.5-157.1 -8.5 -10.3 11.8 50 50 A I T 3 S+ 0 0 27 1,-0.2 99,-0.4 -2,-0.2 102,-0.2 -0.490 129.6 13.4 -66.9 141.6 -8.2 -9.3 15.4 51 51 A G T 3 S- 0 0 34 128,-0.2 102,-0.3 -2,-0.1 2,-0.3 0.450 126.4 -57.3 70.3 -1.2 -5.8 -6.3 15.7 52 52 A G E < -I 49 0B 23 -3,-1.0 -3,-2.7 98,-0.2 2,-0.4 -0.920 66.0 -42.5 141.3-159.0 -5.8 -5.5 12.0 53 53 A F E -I 48 0B 156 98,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.924 31.9-160.3-122.2 137.3 -5.2 -6.4 8.3 54 54 A I E -I 47 0B 19 -7,-2.5 -7,-2.3 -2,-0.4 2,-0.4 -0.887 22.2-123.6-112.0 149.7 -2.4 -8.3 6.4 55 55 A K E -I 46 0B 157 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.710 37.4-177.3 -83.9 140.2 -1.6 -8.1 2.8 56 56 A V E -I 45 0B 7 -11,-3.2 -11,-2.0 -2,-0.4 2,-0.6 -0.919 29.7-119.4-135.2 161.9 -1.7 -11.5 1.2 57 57 A K E -IJ 44 77B 88 20,-3.3 20,-2.4 -2,-0.3 2,-0.7 -0.933 29.8-142.9-100.3 121.4 -1.0 -13.1 -2.2 58 58 A Q E -IJ 43 76B 34 -15,-2.7 -15,-1.5 -2,-0.6 2,-0.5 -0.772 17.2-173.2 -90.1 117.5 -4.1 -14.7 -3.6 59 59 A Y E - J 0 75B 17 16,-2.6 16,-2.9 -2,-0.7 3,-0.4 -0.934 10.4-151.7-109.4 128.1 -3.4 -18.0 -5.5 60 60 A E E S+ 0 0 89 -2,-0.5 14,-0.1 -19,-0.3 13,-0.1 -0.536 70.8 15.9 -94.4 160.5 -6.4 -19.6 -7.3 61 61 A N E S+ 0 0 135 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.846 79.9 167.8 44.8 47.9 -6.9 -23.3 -8.0 62 62 A V E - J 0 73B 17 11,-2.8 11,-2.2 -3,-0.4 2,-0.4 -0.777 33.7-127.2 -91.4 133.9 -4.2 -24.4 -5.5 63 63 A S E + J 0 72B 70 -2,-0.4 -47,-0.7 9,-0.2 2,-0.4 -0.681 32.1 178.9 -85.7 130.6 -4.1 -28.1 -4.7 64 64 A L E -EJ 15 71B 0 7,-2.8 7,-2.6 -2,-0.4 2,-0.7 -0.996 23.0-158.3-134.8 131.4 -4.3 -28.9 -1.0 65 65 A E E -EJ 14 70B 53 -51,-3.5 -51,-2.4 -2,-0.4 2,-0.7 -0.938 17.6-174.2-110.5 111.5 -4.3 -32.2 0.8 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-1.3 -2,-0.7 -53,-0.2 -0.908 72.9 -28.4-111.7 103.2 -5.8 -31.5 4.3 67 67 A X T 3 S- 0 0 97 -55,-2.6 -1,-0.2 -2,-0.7 -54,-0.1 0.915 127.7 -46.1 59.1 46.9 -5.6 -34.6 6.5 68 68 A G T 3 S+ 0 0 53 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.524 116.6 115.8 73.7 6.2 -5.8 -36.9 3.4 69 69 A H E < - 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