==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-JUL-09 3I7E . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR L.HONG,J.TANG,A.GHOSH . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9970.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 27 13.6 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 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 3 0 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 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 83 0, 0.0 198,-1.3 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 171.2 -2.1 7.2 34.9 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.894 360.0-166.6-101.0 118.8 1.6 6.6 34.9 3 3 A I E -A 197 0A 36 194,-3.1 194,-2.6 -2,-0.6 2,-0.1 -0.931 5.0-156.2-112.5 122.1 2.4 3.4 33.0 4 4 A T - 0 0 71 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.415 15.9-132.5 -85.4 169.0 5.9 1.8 33.2 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.123 74.6 106.4-117.7 25.2 7.1 -0.4 30.4 6 6 A W S S+ 0 0 178 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.744 93.2 37.9 -70.7 -20.3 8.4 -3.5 32.1 7 7 A K S S- 0 0 156 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.866 109.9 -83.9-125.3 158.7 5.3 -5.1 30.6 8 8 A R - 0 0 100 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.412 45.1-118.1 -62.0 132.5 3.5 -4.5 27.3 9 9 A P + 0 0 4 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.380 52.4 164.0 -74.7 67.6 1.3 -1.4 27.7 10 10 A L E +D 23 0B 65 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.702 8.9 174.9 -88.1 133.8 -2.0 -3.3 27.0 11 11 A V E -D 22 0B 14 11,-3.0 11,-2.8 -2,-0.4 2,-0.4 -0.902 33.8-105.6-135.4 162.8 -5.2 -1.5 28.0 12 12 A T E -D 21 0B 68 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.754 37.7-173.9 -90.7 134.4 -8.9 -2.2 27.6 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.4 -2,-0.4 2,-0.5 -0.847 18.0-140.3-122.1 161.9 -10.7 -0.1 25.0 14 14 A R E +DE 19 65B 135 51,-1.9 51,-2.1 -2,-0.3 2,-0.4 -0.979 30.9 161.3-126.6 116.0 -14.4 0.1 24.2 15 15 A I E > -DE 18 64B 1 3,-2.7 3,-2.5 -2,-0.5 49,-0.1 -0.997 64.0 -2.2-137.2 140.3 -15.2 0.3 20.5 16 16 A G T 3 S- 0 0 49 47,-0.6 -1,-0.1 -2,-0.4 3,-0.1 0.856 129.6 -56.4 49.6 39.1 -18.5 -0.3 18.6 17 17 A G T 3 S+ 0 0 73 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.269 118.5 99.6 80.9 -13.4 -20.1 -1.4 21.9 18 18 A Q E < -D 15 0B 77 -3,-2.5 -3,-2.7 0, 0.0 2,-0.4 -0.796 68.0-124.5-113.0 154.9 -17.6 -4.1 22.7 19 19 A L E +D 14 0B 112 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.756 35.4 164.9 -94.0 135.3 -14.5 -4.3 24.9 20 20 A K E -D 13 0B 52 -7,-2.4 -7,-3.3 -2,-0.4 2,-0.4 -0.926 35.8-110.7-143.3 164.6 -11.2 -5.3 23.5 21 21 A E E +D 12 0B 116 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.867 38.0 176.4-102.6 134.3 -7.5 -5.2 24.5 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-3.0 -2,-0.4 2,-0.5 -0.961 27.4-120.7-137.8 155.4 -5.1 -2.9 22.7 23 23 A L E -Df 10 84B 2 60,-2.6 62,-3.0 -2,-0.3 2,-0.8 -0.821 21.4-129.2 -99.8 129.9 -1.5 -1.8 22.9 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.5 62,-0.1 -0.688 36.8-174.1 -74.3 111.3 -0.5 1.9 23.5 25 25 A D > + 0 0 20 60,-2.3 3,-1.7 -2,-0.8 62,-0.3 -0.821 25.0 177.0-122.2 94.9 1.9 2.2 20.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.688 83.6 63.7 -68.9 -15.9 3.9 5.4 20.2 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.480 89.7 85.6 -84.8 -2.5 5.8 4.0 17.2 28 28 A A < - 0 0 17 -3,-1.7 59,-3.3 57,-0.2 60,-0.2 -0.875 55.7-168.4-105.0 125.8 2.5 3.9 15.3 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.888 78.3 42.2 -72.8 -39.3 1.1 6.9 13.4 30 30 A D S S- 0 0 72 57,-0.2 2,-0.6 56,-0.1 57,-0.2 -0.671 80.0-119.8-112.8 164.9 -2.2 5.1 13.0 31 31 A T + 0 0 1 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.886 34.0 178.7-101.9 118.3 -4.6 3.0 15.0 32 32 A V E -gH 76 84B 4 52,-1.1 52,-2.9 -2,-0.6 2,-0.3 -0.987 4.6-171.2-130.9 129.7 -5.2 -0.4 13.5 33 33 A L E -g 77 0B 2 43,-2.7 45,-2.6 -2,-0.4 3,-0.2 -0.830 31.3 -95.0-117.3 155.3 -7.4 -3.1 14.9 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.154 68.7 -64.9 -60.0 160.0 -8.1 -6.8 14.1 35 35 A E S S+ 0 0 117 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.196 74.7 147.7 -53.4 130.8 -11.0 -7.5 11.8 36 36 A M - 0 0 9 -3,-0.2 2,-0.6 2,-0.0 -3,-0.0 -0.975 50.9 -91.9-158.2 167.1 -14.3 -6.6 13.3 37 37 A N + 0 0 144 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.768 44.7 171.5 -91.2 117.3 -17.8 -5.4 12.5 38 38 A L - 0 0 15 -2,-0.6 -2,-0.0 2,-0.1 39,-0.0 -0.991 29.4-121.9-130.1 131.1 -18.1 -1.6 12.6 39 39 A P + 0 0 104 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.186 69.4 47.0 -65.4 159.5 -21.1 0.5 11.5 40 40 A G S S- 0 0 63 19,-0.1 2,-0.1 2,-0.0 -2,-0.1 -0.206 93.1 -52.0 98.9 168.6 -20.7 3.2 8.9 41 41 A K - 0 0 152 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.452 52.0-166.5 -80.0 155.8 -19.1 3.5 5.5 42 42 A W - 0 0 120 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.961 10.7-145.5-141.3 156.6 -15.5 2.6 5.0 43 43 A K E -I 58 0B 73 15,-1.5 15,-2.5 -2,-0.3 13,-0.0 -0.979 26.8-110.9-126.8 137.6 -12.9 3.1 2.3 44 44 A P E +I 57 0B 72 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.349 45.6 165.9 -65.2 145.5 -10.1 0.7 1.3 45 45 A K E -I 56 0B 90 11,-2.2 11,-2.5 2,-0.0 2,-0.4 -0.938 28.0-130.5-152.5 171.8 -6.6 1.8 2.2 46 46 A M E +I 55 0B 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.996 21.5 174.6-134.0 136.0 -3.1 0.5 2.4 47 47 A I E -I 54 0B 24 7,-1.8 7,-2.5 -2,-0.4 2,-0.3 -0.972 15.4-145.0-138.1 152.7 -0.5 0.8 5.2 48 48 A G E +I 53 0B 41 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.820 14.5 177.1-118.4 159.8 2.9 -0.6 5.8 49 49 A G E > -I 52 0B 33 3,-2.4 3,-0.7 101,-0.4 102,-0.1 -0.503 59.9 -60.7-135.0-157.7 4.8 -1.8 8.9 50 50 A I T 3 S+ 0 0 37 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.784 135.0 41.0 -66.1 -27.3 8.2 -3.4 9.3 51 51 A G T 3 S- 0 0 26 99,-1.8 2,-0.3 1,-0.3 -1,-0.2 0.415 121.2 -81.7-102.8 2.2 7.3 -6.4 7.2 52 52 A G E < -I 49 0B 25 -3,-0.7 -3,-2.4 98,-0.6 -1,-0.3 -0.885 59.7 -38.0 136.3-166.9 5.4 -4.8 4.3 53 53 A F E -I 48 0B 159 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.663 42.2-171.4-100.7 154.0 1.9 -3.4 3.4 54 54 A I E -I 47 0B 18 -7,-2.5 -7,-1.8 -2,-0.2 2,-0.4 -0.936 26.9-111.5-138.5 159.0 -1.5 -4.7 4.2 55 55 A K E +I 46 0B 124 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.802 40.3 175.7 -94.2 133.5 -5.0 -3.9 3.0 56 56 A V E -I 45 0B 2 -11,-2.5 -11,-2.2 -2,-0.4 2,-0.5 -0.906 31.5-122.2-134.8 162.2 -7.3 -2.3 5.6 57 57 A R E -IJ 44 77B 52 20,-2.4 20,-2.9 -2,-0.3 2,-0.6 -0.909 29.8-141.7-103.4 131.9 -10.8 -0.8 5.8 58 58 A Q E -IJ 43 76B 40 -15,-2.5 -15,-1.5 -2,-0.5 2,-0.5 -0.866 17.3-174.4-103.4 119.9 -10.8 2.8 6.9 59 59 A Y E - J 0 75B 6 16,-2.8 16,-2.5 -2,-0.6 3,-0.4 -0.936 13.8-150.9-110.4 127.7 -13.5 4.1 9.2 60 60 A D E + 0 0 62 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.637 67.5 10.9 -99.7 158.7 -13.6 7.9 10.1 61 61 A Q E S+ 0 0 165 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.862 80.8 169.1 44.1 49.1 -14.9 9.7 13.1 62 62 A I E - J 0 73B 16 11,-2.3 11,-2.2 -3,-0.4 2,-0.4 -0.703 33.6-125.2 -90.6 137.5 -15.2 6.5 15.1 63 63 A P E + J 0 72B 84 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.690 35.7 171.0 -84.6 134.8 -15.9 6.8 18.9 64 64 A V E -EJ 15 71B 5 7,-2.6 7,-1.9 -2,-0.4 2,-0.5 -0.996 23.0-150.4-145.6 137.9 -13.4 4.9 21.1 65 65 A E E -EJ 14 70B 61 -51,-2.1 -51,-1.9 -2,-0.3 2,-0.7 -0.953 9.5-166.3-113.2 120.5 -12.9 4.9 24.8 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.5 -53,-0.2 -0.911 75.4 -31.8-110.3 108.8 -9.4 4.2 26.1 67 67 A C T 3 S- 0 0 69 -55,-1.5 -1,-0.2 -2,-0.7 -54,-0.1 0.901 127.5 -45.2 49.4 46.6 -9.3 3.5 29.8 68 68 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.086 115.3 116.6 89.7 -24.8 -12.3 5.8 30.3 69 69 A H E < - J 0 66B 74 -3,-2.4 -3,-3.1 1,-0.1 -1,-0.2 -0.651 60.8-131.2 -84.6 130.4 -10.9 8.6 28.1 70 70 A K E + J 0 65B 161 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.496 28.5 170.8 -82.4 145.8 -12.9 9.5 25.0 71 71 A A E - 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