==== 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 27-MAY-09 3HLO . COMPND 2 MOLECULE: 'COVALENT DIMER' [GLY51/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) . 10025.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 64.2 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 . 20 9.8 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 . 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 75 0, 0.0 202,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 174.0 -2.9 6.5 34.4 2 2 A Q E -A 202 0A 106 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.971 360.0-164.8-112.0 129.0 0.9 6.0 34.3 3 3 A I E -A 201 0A 33 198,-3.2 198,-2.6 -2,-0.5 2,-0.1 -0.954 5.1-153.7-121.6 123.1 2.0 2.9 32.4 4 4 A T - 0 0 75 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.359 17.7-128.2 -88.2 176.2 5.4 1.4 32.6 5 5 A L S S+ 0 0 1 194,-0.4 190,-0.2 1,-0.2 189,-0.1 0.195 75.0 106.6-122.1 20.8 6.8 -0.8 29.8 6 6 A W S S+ 0 0 178 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.811 94.4 29.4 -68.6 -30.1 8.1 -4.0 31.4 7 7 A K S S- 0 0 171 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.827 112.0 -77.1-118.1 164.3 5.0 -5.7 29.8 8 8 A R - 0 0 115 -2,-0.3 2,-2.2 1,-0.1 123,-0.1 -0.384 47.4-117.5 -57.4 136.2 3.2 -4.7 26.5 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.476 51.5 168.4 -80.2 68.2 1.0 -1.7 27.1 10 10 A L E +D 23 0B 70 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.689 6.0 174.2 -84.9 135.1 -2.2 -3.5 26.4 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.909 33.2-106.5-136.3 160.0 -5.5 -1.8 27.3 12 12 A T E -D 21 0B 83 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.757 36.4-173.1 -87.4 134.9 -9.2 -2.4 26.8 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.873 19.1-141.4-122.6 155.3 -11.0 -0.3 24.3 14 14 A R E +DE 19 65B 119 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.994 30.5 163.8-113.8 128.3 -14.7 0.1 23.4 15 15 A I E > -DE 18 64B 4 3,-2.7 3,-1.9 -2,-0.5 49,-0.1 -0.977 67.3 -4.7-149.6 127.0 -15.3 0.5 19.6 16 16 A G T 3 S- 0 0 55 47,-0.7 3,-0.1 -2,-0.3 48,-0.1 0.729 128.7 -59.5 58.8 24.2 -18.7 0.1 17.7 17 17 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.338 118.1 104.0 88.8 -5.5 -20.2 -1.0 21.0 18 18 A Q E < -D 15 0B 108 -3,-1.9 -3,-2.7 0, 0.0 2,-0.3 -0.784 68.2-121.8-110.3 150.7 -17.8 -4.0 21.4 19 19 A L E +D 14 0B 113 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.724 33.5 168.7 -91.8 140.4 -14.7 -4.5 23.6 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.1 -2,-0.3 2,-0.4 -0.955 31.8-121.4-142.1 160.9 -11.3 -5.2 22.3 21 21 A E E +D 12 0B 117 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.874 36.7 174.3-101.5 140.9 -7.7 -5.3 23.5 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.989 30.2-117.0-149.2 155.6 -5.2 -3.0 21.9 23 23 A L E -Df 10 84B 5 60,-3.1 62,-2.9 -2,-0.3 2,-0.7 -0.781 24.6-128.5 -94.1 127.8 -1.6 -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 -0.673 37.2-171.8 -72.6 114.8 -0.7 1.7 23.0 25 25 A D > + 0 0 0 60,-3.0 3,-1.9 -2,-0.7 62,-0.3 -0.822 29.9 178.4-126.4 96.0 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 86.2 63.1 -67.3 -13.9 3.8 5.5 20.0 27 27 A G T 3 S+ 0 0 19 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.369 88.9 85.3 -89.9 6.4 5.5 4.1 16.9 28 28 A A < - 0 0 10 -3,-1.9 59,-3.2 57,-0.2 60,-0.2 -0.910 58.6-162.9-111.5 129.0 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 0.871 79.2 31.1 -66.3 -39.4 0.9 7.1 13.1 30 30 A D S S- 0 0 50 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.685 84.0-105.4-122.5 167.6 -2.6 5.5 12.9 31 31 A T - 0 0 1 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.858 36.1-173.1 -99.6 124.8 -4.9 3.2 14.8 32 32 A V E -gH 76 84B 4 52,-1.9 52,-2.9 -2,-0.5 2,-0.3 -0.984 2.9-176.2-127.2 124.2 -5.3 -0.2 13.2 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.4 -2,-0.4 47,-0.2 -0.894 32.2 -98.2-123.6 145.7 -7.7 -2.9 14.4 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.067 65.0 -62.4 -53.2 158.9 -8.3 -6.5 13.2 35 35 A E S S+ 0 0 136 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.179 78.8 131.4 -50.7 133.1 -11.0 -7.2 10.7 36 36 A X - 0 0 28 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.914 57.5 -93.3-166.2 165.9 -14.5 -6.4 12.1 37 37 A N - 0 0 148 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.779 35.3-170.8 -91.3 139.4 -17.6 -4.5 10.9 38 38 A L - 0 0 13 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.992 27.1-117.0-123.2 137.2 -18.0 -0.9 11.7 39 39 A P S S+ 0 0 102 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.402 79.2 46.7 -61.6 145.7 -21.1 1.1 11.1 40 40 A G S S- 0 0 61 -2,-0.1 2,-0.3 19,-0.0 -2,-0.1 -0.519 94.4 -53.6 110.3 179.8 -20.4 3.9 8.6 41 41 A X - 0 0 198 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.684 49.2-168.8 -98.0 146.7 -18.7 4.4 5.3 42 42 A W E -I 59 0B 126 -2,-0.3 17,-0.2 17,-0.1 34,-0.0 -0.883 10.0-151.1-131.9 166.5 -15.1 3.3 4.7 43 43 A K E -I 58 0B 107 15,-1.6 15,-3.1 -2,-0.3 2,-0.1 -0.994 29.1-104.0-134.5 142.2 -12.4 3.9 2.0 44 44 A P E +I 57 0B 110 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.438 45.2 163.4 -68.0 140.1 -9.5 1.6 0.9 45 45 A K E -I 56 0B 85 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.914 29.1-133.9-144.3 160.4 -6.0 2.6 2.0 46 46 A X E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.971 23.1-178.5-117.7 141.7 -2.5 0.9 2.3 47 47 A I E -I 54 0B 16 7,-2.3 7,-2.6 -2,-0.4 2,-0.3 -0.947 9.7-146.1-134.7 159.3 -0.3 1.2 5.3 48 48 A G E +I 53 0B 39 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.766 18.6 162.7-129.3 166.3 3.1 -0.1 6.1 49 49 A G E > -I 52 0B 28 3,-1.9 3,-0.8 105,-0.3 104,-0.1 -0.776 62.4 -45.3-155.8-156.6 5.3 -1.4 8.9 50 50 A I T 3 S+ 0 0 11 -2,-0.2 105,-0.2 1,-0.2 3,-0.1 0.788 132.6 35.7 -58.3 -32.1 8.5 -3.4 9.5 51 51 A G T 3 S- 0 0 28 103,-2.1 2,-0.3 1,-0.3 104,-0.3 0.478 119.8 -81.8-104.4 -6.8 7.7 -6.1 6.9 52 52 A G E < -I 49 0B 24 -3,-0.8 -3,-1.9 102,-0.8 2,-0.3 -0.962 63.6 -35.6 137.4-154.9 5.9 -4.3 4.1 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.789 38.3-168.0-113.7 144.6 2.4 -3.0 3.3 54 54 A I E -I 47 0B 23 -7,-2.6 -7,-2.3 -2,-0.3 2,-0.4 -0.913 25.9-116.3-123.1 159.3 -1.2 -4.2 4.0 55 55 A K E +I 46 0B 169 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.764 39.9 175.7 -90.3 132.3 -4.6 -3.1 2.6 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.870 32.8-117.0-131.8 168.1 -7.0 -1.6 5.1 57 57 A R E -IJ 44 77B 45 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.950 29.3-145.2-103.2 127.0 -10.4 -0.0 5.3 58 58 A Q E -IJ 43 76B 28 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.5 -0.828 16.5-175.7 -99.2 122.3 -10.3 3.6 6.6 59 59 A Y E -IJ 42 75B 3 16,-2.8 16,-2.7 -2,-0.6 3,-0.3 -0.964 12.5-152.4-112.1 128.5 -13.2 4.7 8.7 60 60 A D E + 0 0 67 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.661 67.1 15.6-100.3 156.6 -13.3 8.4 9.8 61 61 A Q E S+ 0 0 162 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.864 77.2 161.6 60.7 41.4 -14.8 10.0 12.9 62 62 A I E - J 0 73B 17 11,-2.8 11,-2.3 -3,-0.3 2,-0.3 -0.832 39.1-126.2 -95.2 125.3 -15.3 6.7 14.9 63 63 A P E + J 0 72B 86 0, 0.0 -47,-0.7 0, 0.0 2,-0.4 -0.550 33.2 177.1 -68.1 134.4 -15.8 7.0 18.6 64 64 A V E -EJ 15 71B 5 7,-2.6 7,-2.0 -2,-0.3 2,-0.5 -0.997 20.3-152.0-137.4 127.9 -13.3 4.9 20.6 65 65 A E E -EJ 14 70B 45 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.6 -0.914 13.9-163.2-102.2 124.2 -13.1 4.8 24.4 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-2.1 -2,-0.5 -53,-0.2 -0.919 72.2 -32.0-116.1 112.5 -9.5 3.9 25.4 67 67 A X T 3 S- 0 0 49 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.902 128.0 -45.6 34.7 48.8 -9.2 2.7 29.0 68 68 A G T 3 S+ 0 0 48 1,-0.2 2,-0.5 -56,-0.2 -1,-0.2 0.443 115.4 115.4 84.7 -2.2 -12.1 5.1 29.8 69 69 A H E < - J 0 66B 66 -3,-2.1 -3,-3.3 1,-0.0 2,-0.3 -0.878 62.7-127.4-101.2 134.4 -10.8 8.1 27.9 70 70 A K E + J 0 65B 157 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.550 31.7 166.8 -87.1 140.1 -12.9 9.2 24.9 71 71 A A E - J 0 64B 4 -7,-2.0 -7,-2.6 -2,-0.3 2,-0.4 -0.953 18.6-162.4-139.9 157.4 -11.6 9.8 21.4 72 72 A I E + J 0 63B 95 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.909 44.6 96.2-140.1 112.9 -13.3 10.3 18.0 73 73 A G E - 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