==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-09 3FSM . COMPND 2 MOLECULE: COVALENT DIMER [L-ALA51, D-ALA51'] HIV-1 PROTEASE . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 204 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10016.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 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 . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 18 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.9 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 . 3 1.5 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 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 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 76 0, 0.0 202,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.6 -2.8 6.3 34.3 2 2 A Q E -A 202 0A 107 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.984 360.0-165.1-106.6 126.0 1.0 6.0 34.3 3 3 A I E -A 201 0A 32 198,-3.3 198,-2.5 -2,-0.5 2,-0.1 -0.945 5.4-156.2-120.5 122.4 2.0 2.9 32.4 4 4 A T - 0 0 76 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.412 18.3-127.9 -91.8 174.3 5.5 1.4 32.5 5 5 A L S S+ 0 0 1 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.143 74.4 107.9-121.6 22.7 6.9 -0.8 29.8 6 6 A W S S+ 0 0 180 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.795 94.0 30.5 -67.9 -30.8 8.1 -4.0 31.4 7 7 A K S S- 0 0 173 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.837 111.5 -78.2-117.8 162.5 5.1 -5.6 29.7 8 8 A R - 0 0 123 -2,-0.3 2,-2.3 1,-0.1 123,-0.1 -0.411 47.6-118.0 -56.3 132.8 3.3 -4.7 26.5 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.470 51.0 168.0 -79.0 66.4 1.0 -1.7 27.1 10 10 A L E +D 23 0B 69 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.668 6.2 174.2 -80.3 135.7 -2.2 -3.5 26.3 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.931 33.4-106.8-137.6 158.8 -5.5 -1.8 27.3 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.724 37.0-173.7 -86.3 137.9 -9.2 -2.5 26.8 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.2 -2,-0.4 2,-0.5 -0.854 19.0-140.1-124.7 157.8 -10.9 -0.3 24.3 14 14 A R E +DE 19 65B 112 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.997 29.8 163.7-118.4 126.6 -14.6 0.1 23.3 15 15 A I E > -DE 18 64B 4 3,-2.6 3,-1.6 -2,-0.5 49,-0.1 -0.987 67.7 -2.5-148.0 126.2 -15.3 0.6 19.6 16 16 A G T 3 S- 0 0 52 47,-0.7 3,-0.1 -2,-0.3 48,-0.1 0.698 130.1 -58.1 62.5 22.5 -18.7 0.1 17.8 17 17 A G T 3 S+ 0 0 65 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.444 118.2 105.8 85.9 2.1 -20.3 -1.0 21.1 18 18 A Q E < -D 15 0B 97 -3,-1.6 -3,-2.6 0, 0.0 2,-0.4 -0.872 67.3-122.2-119.1 148.6 -17.8 -3.9 21.5 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.691 33.7 167.5 -89.9 136.6 -14.7 -4.5 23.8 20 20 A K E -D 13 0B 32 -7,-2.2 -7,-3.2 -2,-0.4 2,-0.4 -0.948 32.4-122.2-139.6 161.8 -11.3 -5.2 22.3 21 21 A E E +D 12 0B 118 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.863 37.0 174.0-101.1 140.8 -7.7 -5.4 23.6 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.988 30.4-115.6-150.2 157.5 -5.1 -3.1 21.9 23 23 A L E -Df 10 84B 6 60,-2.9 62,-2.7 -2,-0.3 2,-0.7 -0.783 24.1-129.6 -94.9 126.0 -1.5 -2.0 22.2 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.667 36.6-172.1 -73.5 115.0 -0.7 1.7 22.9 25 25 A D > + 0 0 0 60,-2.9 3,-1.7 -2,-0.7 62,-0.3 -0.831 29.3 178.8-125.5 97.7 1.8 2.3 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.679 86.6 62.5 -67.9 -16.0 3.8 5.5 19.9 27 27 A G T 3 S+ 0 0 19 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.366 89.1 84.9 -87.6 3.3 5.5 4.1 16.8 28 28 A A < - 0 0 11 -3,-1.7 59,-3.2 57,-0.2 60,-0.2 -0.919 59.3-162.4-108.7 129.5 2.2 4.0 14.9 29 29 A D S S+ 0 0 76 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.872 78.7 30.7 -66.8 -41.2 0.9 7.0 13.1 30 30 A D S S- 0 0 51 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.687 84.0-104.7-121.7 167.5 -2.6 5.5 12.9 31 31 A T - 0 0 2 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.858 35.6-173.8 -97.7 127.6 -4.9 3.2 14.8 32 32 A V E -gH 76 84B 3 52,-1.9 52,-3.0 -2,-0.5 2,-0.3 -0.985 2.4-176.3-131.7 121.7 -5.3 -0.3 13.3 33 33 A I E -g 77 0B 1 43,-2.9 45,-2.4 -2,-0.4 47,-0.2 -0.891 32.6 -97.1-120.5 148.9 -7.8 -2.9 14.5 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.102 66.0 -62.6 -55.4 157.1 -8.4 -6.5 13.3 35 35 A E S S+ 0 0 136 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.174 78.4 138.7 -48.1 130.0 -11.1 -7.2 10.8 36 36 A X - 0 0 20 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.943 55.9 -93.3-161.4 163.6 -14.5 -6.3 12.4 37 37 A N - 0 0 156 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.767 39.4-170.9 -86.5 133.4 -17.7 -4.7 11.2 38 38 A L - 0 0 12 -2,-0.4 2,-0.6 2,-0.1 39,-0.0 -0.993 29.3-117.5-125.0 126.7 -17.9 -0.9 11.8 39 39 A P S S+ 0 0 106 0, 0.0 2,-0.3 0, 0.0 -23,-0.1 -0.445 77.8 65.4 -54.3 105.2 -21.0 1.2 11.4 40 40 A G S S- 0 0 52 -2,-0.6 2,-0.4 22,-0.0 -2,-0.1 -0.896 85.7 -76.6 166.8 175.0 -19.9 3.6 8.6 41 41 A X - 0 0 210 -2,-0.3 19,-0.5 19,-0.1 2,-0.3 -0.774 51.3-172.9 -84.4 141.1 -18.8 4.4 5.1 42 42 A W E -I 59 0B 131 -2,-0.4 17,-0.2 17,-0.1 15,-0.0 -0.830 14.8-151.4-130.4 170.3 -15.1 3.4 4.6 43 43 A K E -I 58 0B 108 15,-1.3 15,-3.0 -2,-0.3 2,-0.1 -0.985 30.1 -99.9-139.7 143.6 -12.5 3.8 1.9 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.402 44.6 166.4 -67.8 139.5 -9.5 1.6 0.9 45 45 A K E -I 56 0B 81 11,-2.3 11,-2.9 -2,-0.1 2,-0.4 -0.906 27.2-136.6-143.0 158.9 -6.0 2.6 2.1 46 46 A X E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.987 21.3-173.0-118.8 139.9 -2.6 0.8 2.3 47 47 A I E -I 54 0B 15 7,-2.4 7,-2.4 -2,-0.4 2,-0.3 -0.930 8.5-144.5-131.7 155.6 -0.4 1.1 5.4 48 48 A G E +I 53 0B 39 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.788 19.8 161.4-121.8 161.3 3.1 0.0 6.0 49 49 A G E > -I 52 0B 30 3,-2.2 3,-0.6 105,-0.3 104,-0.1 -0.747 60.8 -44.1-154.9-153.7 5.3 -1.3 8.8 50 50 A I T 3 S+ 0 0 11 1,-0.2 105,-0.2 -2,-0.2 3,-0.1 0.749 131.9 25.6 -65.5 -26.7 8.5 -3.2 9.4 51 51 A A T 3 S- 0 0 34 103,-2.1 2,-0.3 1,-0.2 -1,-0.2 0.423 121.7 -66.2-115.9 -2.0 8.1 -5.8 6.6 52 52 A G E < -I 49 0B 21 102,-0.8 -3,-2.2 -3,-0.6 2,-0.3 -0.989 64.7 -44.7 154.2-153.1 5.8 -4.3 4.0 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.873 33.7-166.6-118.4 145.3 2.3 -3.0 3.3 54 54 A I E -I 47 0B 23 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.917 25.9-115.6-121.6 157.4 -1.2 -4.3 4.0 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.746 39.4 175.3 -88.5 131.9 -4.6 -3.1 2.7 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.847 32.7-117.3-131.4 167.8 -7.0 -1.7 5.2 57 57 A R E -IJ 44 77B 58 20,-2.2 20,-2.4 -2,-0.3 2,-0.6 -0.967 29.2-144.3-105.2 124.7 -10.5 -0.0 5.3 58 58 A Q E -IJ 43 76B 29 -15,-3.0 -15,-1.3 -2,-0.5 2,-0.4 -0.822 16.6-175.2 -96.2 121.9 -10.4 3.6 6.6 59 59 A Y E -IJ 42 75B 8 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.958 13.1-150.6-111.1 130.1 -13.3 4.7 8.7 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.701 66.6 13.4-101.3 154.0 -13.4 8.3 9.8 61 61 A Q E S+ 0 0 162 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.881 77.0 162.3 57.7 47.6 -14.9 10.0 12.9 62 62 A I E - J 0 73B 13 11,-2.6 11,-2.3 -3,-0.3 2,-0.3 -0.844 39.2-125.1 -98.4 124.6 -15.4 6.7 14.9 63 63 A P E + J 0 72B 87 0, 0.0 -47,-0.7 0, 0.0 2,-0.4 -0.556 34.2 177.0 -67.8 133.9 -15.9 7.0 18.7 64 64 A V E -EJ 15 71B 4 7,-2.7 7,-2.0 -2,-0.3 2,-0.5 -0.995 20.3-151.3-138.0 129.8 -13.4 4.9 20.6 65 65 A E E -EJ 14 70B 42 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.6 -0.909 13.8-163.4-104.6 126.1 -13.0 4.7 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.0 -2,-0.5 -53,-0.2 -0.942 72.3 -31.6-119.4 111.0 -9.5 3.9 25.5 67 67 A X T 3 S- 0 0 48 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.888 128.8 -46.2 36.8 48.2 -9.1 2.7 29.1 68 68 A G T 3 S+ 0 0 51 -56,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.453 115.1 114.8 83.9 -1.8 -12.1 5.0 29.8 69 69 A H E < - J 0 66B 66 -3,-2.0 -3,-3.0 1,-0.0 -1,-0.2 -0.886 63.1-124.3-103.4 136.3 -10.9 8.1 27.9 70 70 A K E + J 0 65B 150 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.528 32.6 166.2 -85.9 140.3 -12.9 9.3 24.9 71 71 A A E - J 0 64B 3 -7,-2.0 -7,-2.7 -2,-0.2 2,-0.3 -0.955 18.0-162.5-139.4 154.6 -11.6 9.8 21.4 72 72 A I E + J 0 63B 94 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.906 44.8 95.4-138.2 115.8 -13.4 10.2 18.1 73 73 A G E - 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