==== 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 11-NOV-06 2J9J . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR E.MALITO,Y.SHEN,E.C.B.JOHNSON,W.J.TANG . 204 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9603.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 36.8 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 . 6 2.9 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 . 22 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 . 2 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 . 3 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 1 1 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 76 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.6 28.4 6.6 -33.9 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.984 360.0-166.8-109.1 122.8 24.6 6.1 -33.9 3 3 A I E -A 197 0A 33 194,-2.6 194,-2.4 -2,-0.5 2,-0.1 -0.973 6.2-152.8-121.6 122.9 23.5 2.9 -32.1 4 4 A T - 0 0 76 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.335 16.5-128.9 -84.9 174.3 20.1 1.3 -32.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.190 74.2 106.5-121.6 18.4 18.6 -0.8 -29.5 6 6 A W S S+ 0 0 181 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.809 94.5 29.3 -63.7 -28.5 17.5 -4.0 -31.0 7 7 A K S S- 0 0 172 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.839 111.5 -76.8-120.5 162.4 20.5 -5.6 -29.3 8 8 A R - 0 0 95 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.384 49.8-115.7 -56.3 135.4 22.2 -4.6 -26.1 9 9 A P + 0 0 4 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.446 51.9 167.7 -79.8 71.3 24.5 -1.6 -26.8 10 10 A L E +D 23 0B 64 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.695 5.5 170.8 -88.0 133.9 27.8 -3.3 -26.1 11 11 A V E -D 22 0B 21 11,-2.6 11,-2.6 -2,-0.3 2,-0.4 -0.943 35.4-101.9-135.3 165.1 31.0 -1.7 -27.1 12 12 A T E -D 21 0B 82 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.709 38.3-175.4 -89.6 139.3 34.7 -2.2 -26.6 13 13 A I E -DE 20 66B 0 7,-2.9 7,-2.3 -2,-0.4 2,-0.4 -0.866 20.3-137.9-121.7 159.4 36.5 -0.1 -24.1 14 14 A R E +DE 19 65B 109 51,-2.2 51,-2.4 -2,-0.3 2,-0.3 -0.997 30.3 164.3-116.1 128.7 40.1 0.2 -23.0 15 15 A I E > -DE 18 64B 5 3,-2.5 3,-2.3 -2,-0.4 49,-0.1 -0.986 68.0 -4.9-145.4 129.9 40.8 0.5 -19.2 16 16 A G T 3 S- 0 0 54 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.792 130.1 -58.0 59.4 25.8 44.1 0.1 -17.3 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.340 116.7 110.7 81.8 -0.6 45.6 -0.9 -20.7 18 18 A Q E < -D 15 0B 131 -3,-2.3 -3,-2.5 0, 0.0 2,-0.3 -0.798 66.1-125.1-107.0 147.4 43.2 -3.8 -21.2 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.706 36.5 166.4 -84.9 135.7 40.3 -4.3 -23.6 20 20 A K E -D 13 0B 47 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.4 -0.956 33.7-119.4-142.0 161.8 36.8 -5.1 -22.2 21 21 A E E +D 12 0B 114 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.887 36.7 174.9 -99.6 139.3 33.2 -5.1 -23.4 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.4 -0.992 29.4-118.1-149.0 153.1 30.7 -2.8 -21.8 23 23 A L E -Df 10 84B 2 60,-3.1 62,-3.0 -2,-0.3 2,-0.7 -0.744 22.9-129.9 -92.3 126.1 27.1 -1.8 -22.1 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.704 37.3-171.5 -74.3 112.3 26.2 1.9 -22.8 25 25 A D > + 0 0 0 60,-2.8 3,-1.7 -2,-0.7 62,-0.3 -0.844 29.7 178.3-126.8 95.7 23.7 2.4 -20.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.698 86.0 62.6 -65.3 -20.8 21.6 5.5 -19.7 27 27 A G T 3 S+ 0 0 2 81,-0.1 177,-1.8 96,-0.1 2,-0.5 0.312 88.7 87.7 -86.1 7.1 19.9 4.0 -16.7 28 28 A A B < -L 203 0C 0 -3,-1.7 59,-3.1 175,-0.3 175,-0.3 -0.924 55.4-165.5-109.9 127.4 23.1 3.9 -14.7 29 29 A D S S+ 0 0 23 173,-2.4 59,-1.1 -2,-0.5 2,-0.2 0.859 79.7 32.8 -65.5 -39.4 24.4 6.8 -12.6 30 30 A D S S- 0 0 23 172,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.677 82.6-109.0-121.4 167.9 27.8 5.2 -12.4 31 31 A T - 0 0 0 43,-0.5 45,-3.0 -2,-0.2 2,-0.5 -0.880 34.8-173.0-103.1 126.7 30.2 3.0 -14.3 32 32 A V E -gH 76 84B 0 52,-1.8 52,-3.0 -2,-0.5 2,-0.3 -0.983 3.4-176.0-133.5 122.4 30.6 -0.5 -12.9 33 33 A I E -g 77 0B 1 43,-3.1 45,-2.5 -2,-0.5 47,-0.2 -0.889 33.4 -97.2-120.0 145.2 33.1 -3.0 -14.1 34 34 A E - 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.101 66.7 -59.8 -55.0 157.7 33.6 -6.6 -13.1 35 35 A E S S+ 0 0 133 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.152 81.5 120.6 -50.4 131.7 36.2 -7.5 -10.5 36 36 A X - 0 0 42 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.898 59.4 -90.5-173.9 169.7 39.7 -6.5 -11.4 37 37 A N - 0 0 129 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.796 34.2-176.1 -94.5 144.0 42.6 -4.4 -10.3 38 38 A L - 0 0 13 -2,-0.4 2,-0.1 2,-0.2 -2,-0.0 -0.956 36.2 -92.4-130.5 153.8 43.0 -0.8 -11.4 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.322 81.0 12.5 -62.2 148.5 45.9 1.3 -10.5 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.2 19,-0.1 2,-0.1 -0.400 96.4 -20.2 91.4-166.0 45.9 3.6 -7.5 41 41 A X - 0 0 203 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.427 52.6-179.7 -82.2 148.9 43.7 4.1 -4.4 42 42 A W E -I 59 0B 115 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.959 10.5-157.0-143.6 160.1 40.2 3.0 -3.9 43 43 A K E -I 58 0B 118 15,-1.5 15,-3.0 -2,-0.3 13,-0.1 -0.983 32.1 -93.5-133.1 153.7 37.6 3.1 -1.2 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.369 46.2 169.0 -62.8 146.1 34.5 1.1 -0.4 45 45 A K E -I 56 0B 63 11,-2.0 11,-2.8 -2,-0.0 2,-0.4 -0.966 24.8-139.5-148.6 157.5 31.1 2.2 -1.8 46 46 A X E +I 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 21.3 179.7-119.4 140.1 27.7 0.6 -2.0 47 47 A I E -I 54 0B 0 7,-2.1 7,-2.6 -2,-0.4 2,-0.3 -0.926 9.6-148.9-133.6 159.7 25.4 1.0 -5.1 48 48 A G E +Ij 53 202B 0 153,-2.6 155,-2.1 -2,-0.3 2,-0.3 -0.797 21.6 140.4-127.1 165.1 22.0 -0.2 -5.9 49 49 A G E > -I 52 0B 8 3,-2.0 3,-1.6 -2,-0.3 155,-0.2 -0.825 65.7 -19.0-169.8-142.1 19.7 -1.3 -8.6 50 50 A I T 3 S+ 0 0 5 153,-0.4 101,-0.3 154,-0.4 3,-0.1 0.783 132.0 25.9 -58.7 5.6 17.1 -3.6 -9.7 51 51 A G T 3 S- 0 0 28 99,-1.0 100,-0.4 101,-0.3 2,-0.3 0.124 122.3 -93.3 113.6 -16.2 17.7 -6.8 -6.7 52 52 A G E < -I 49 0B 27 -3,-1.6 -3,-2.0 98,-0.4 2,-0.3 -0.790 65.3 -16.7 117.3-155.0 19.2 -4.5 -4.3 53 53 A F E -I 48 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.793 43.6-170.5-105.0 149.8 22.6 -3.2 -3.2 54 54 A I E -I 47 0B 24 -7,-2.6 -7,-2.1 -2,-0.3 2,-0.4 -0.919 25.0-116.7-130.5 157.3 26.2 -4.4 -3.7 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.762 39.5 172.5 -90.0 136.9 29.5 -3.5 -2.4 56 56 A V E -I 45 0B 8 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.5 -0.896 35.3-110.5-136.6 166.4 32.1 -2.1 -4.9 57 57 A R E -IK 44 77B 90 20,-2.7 20,-2.5 -2,-0.3 2,-0.7 -0.906 30.6-143.8 -97.5 127.1 35.5 -0.6 -5.0 58 58 A Q E -IK 43 76B 25 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.5 -0.865 18.6-177.6 -97.8 113.3 35.5 3.1 -6.0 59 59 A Y E -IK 42 75B 3 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.931 13.9-150.3-105.8 129.4 38.4 4.2 -8.1 60 60 A D E + 0 0 78 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.626 65.8 13.6-103.7 154.1 38.5 7.9 -9.0 61 61 A Q E S+ 0 0 136 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.889 76.5 164.4 57.3 49.1 40.0 9.6 -12.0 62 62 A I E - K 0 73B 14 11,-2.8 11,-2.1 -3,-0.3 2,-0.3 -0.852 36.3-128.0 -98.2 122.5 40.4 6.5 -14.2 63 63 A P E + K 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.563 31.3 179.0 -68.4 134.1 41.0 7.0 -17.9 64 64 A V E -EK 15 71B 4 7,-2.7 7,-1.9 -2,-0.3 2,-0.6 -0.997 19.8-150.8-136.1 129.5 38.6 4.9 -20.0 65 65 A E E -EK 14 70B 52 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.6 -0.931 14.3-165.5-102.4 121.0 38.4 4.9 -23.8 66 66 A I E > S-EK 13 69B 0 3,-3.1 3,-2.0 -2,-0.6 -53,-0.2 -0.938 70.9 -32.6-116.6 105.7 34.9 4.1 -25.0 67 67 A X T 3 S- 0 0 48 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.896 128.3 -45.2 41.3 49.1 34.6 3.2 -28.7 68 68 A G T 3 S+ 0 0 50 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.491 116.9 113.5 84.8 1.8 37.5 5.5 -29.3 69 69 A H E < - K 0 66B 64 -3,-2.0 -3,-3.1 2,-0.0 -1,-0.2 -0.912 62.3-126.7-108.0 134.6 36.3 8.4 -27.2 70 70 A K E + K 0 65B 172 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.502 30.5 167.6 -86.7 142.1 38.2 9.4 -24.0 71 71 A A E - K 0 64B 3 -7,-1.9 -7,-2.7 -2,-0.2 2,-0.4 -0.972 15.8-163.3-138.5 155.6 36.7 9.8 -20.6 72 72 A I E + K 0 63B 87 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.922 43.6 92.9-139.6 114.7 38.4 10.2 -17.2 73 73 A G E - 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