==== 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 14-JUL-09 3IAW . COMPND 2 MOLECULE: [GLY51;AIB51'] 'COVALENT DIMER' 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) . 9982.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 35.3 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 . 17 8.3 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 3 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 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 75 0, 0.0 202,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 167.9 -3.0 6.5 34.3 2 2 A Q E -A 202 0A 111 200,-0.2 2,-0.5 201,-0.2 200,-0.2 -0.990 360.0-166.7-112.1 126.4 0.9 6.0 34.3 3 3 A I E -A 201 0A 34 198,-3.0 198,-2.5 -2,-0.5 2,-0.1 -0.928 6.2-153.4-118.9 123.6 1.9 2.8 32.4 4 4 A T - 0 0 75 -2,-0.5 3,-0.3 196,-0.2 196,-0.1 -0.424 17.9-127.8 -89.6 174.3 5.4 1.2 32.5 5 5 A L S S+ 0 0 1 194,-0.5 190,-0.2 1,-0.2 189,-0.1 0.159 74.3 107.9-119.3 23.6 6.8 -0.9 29.7 6 6 A W S S+ 0 0 178 189,-0.1 2,-0.3 188,-0.1 -1,-0.2 0.796 93.2 29.3 -69.7 -27.7 8.0 -4.1 31.3 7 7 A K S S- 0 0 174 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.837 112.6 -75.5-119.2 163.6 5.0 -5.8 29.6 8 8 A R - 0 0 136 -2,-0.3 2,-2.3 1,-0.1 123,-0.1 -0.390 48.3-117.1 -55.8 133.6 3.2 -4.8 26.4 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.453 52.3 168.1 -78.1 67.7 1.0 -1.7 27.0 10 10 A L E +D 23 0B 71 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.673 6.3 173.2 -85.1 134.2 -2.2 -3.6 26.2 11 11 A V E -D 22 0B 14 11,-2.7 11,-2.6 -2,-0.4 2,-0.4 -0.930 33.3-107.4-137.4 159.3 -5.5 -1.9 27.1 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.779 36.2-174.4 -87.6 134.0 -9.2 -2.5 26.6 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.853 18.7-141.3-121.5 156.7 -10.9 -0.3 24.1 14 14 A R E +DE 19 65B 116 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.993 29.3 163.5-118.0 129.2 -14.6 0.0 23.2 15 15 A I E > -DE 18 64B 4 3,-2.8 3,-2.1 -2,-0.5 49,-0.1 -0.990 67.3 -3.0-149.1 128.8 -15.3 0.6 19.5 16 16 A G T 3 S- 0 0 57 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.722 129.5 -58.8 59.0 21.9 -18.7 0.1 17.6 17 17 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.521 117.7 106.9 85.4 6.4 -20.2 -1.1 20.9 18 18 A Q E < -D 15 0B 96 -3,-2.1 -3,-2.8 2,-0.0 2,-0.3 -0.924 66.7-125.1-120.5 143.4 -17.7 -4.0 21.2 19 19 A L E +D 14 0B 120 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.670 33.6 167.9 -87.7 137.1 -14.7 -4.5 23.5 20 20 A K E -D 13 0B 36 -7,-2.3 -7,-3.0 -2,-0.3 2,-0.4 -0.947 32.3-120.8-140.6 160.2 -11.3 -5.2 22.1 21 21 A E E +D 12 0B 113 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.862 36.4 174.4-100.2 140.0 -7.7 -5.4 23.3 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.4 -0.990 30.0-117.1-147.0 157.3 -5.1 -3.1 21.7 23 23 A L E -Df 10 84B 12 60,-2.8 62,-2.9 -2,-0.3 2,-0.7 -0.796 24.7-128.1 -95.9 128.8 -1.5 -2.0 22.1 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.675 36.7-171.9 -74.8 114.1 -0.7 1.7 22.9 25 25 A D > + 0 0 5 60,-2.8 3,-1.8 -2,-0.7 62,-0.3 -0.823 28.9 178.4-127.4 95.4 1.8 2.3 20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 102,-0.1 0.696 86.0 63.5 -67.1 -20.1 3.9 5.5 20.0 27 27 A G T 3 S+ 0 0 2 85,-0.1 2,-0.5 100,-0.1 -1,-0.3 0.387 89.1 84.5 -83.5 6.3 5.6 4.2 16.9 28 28 A A < - 0 0 0 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.911 58.8-162.3-113.6 128.8 2.4 4.1 14.9 29 29 A D S S+ 0 0 30 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.850 78.8 31.2 -67.0 -37.6 1.0 7.2 13.1 30 30 A D S S- 0 0 31 57,-0.2 2,-0.5 56,-0.2 57,-0.2 -0.710 83.1-105.7-127.2 162.9 -2.5 5.6 12.9 31 31 A T - 0 0 1 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.860 35.5-173.8 -96.9 124.7 -4.8 3.3 14.7 32 32 A V E -gH 76 84B 0 52,-1.7 52,-2.9 -2,-0.5 2,-0.3 -0.990 2.3-176.2-127.7 124.3 -5.2 -0.1 13.1 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.895 31.7 -99.0-124.3 145.5 -7.7 -2.8 14.2 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.105 65.8 -60.4 -55.0 160.3 -8.3 -6.4 13.0 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.150 78.2 133.1 -53.7 131.6 -11.1 -7.1 10.6 36 36 A X - 0 0 19 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.922 56.6 -95.3-163.9 166.0 -14.5 -6.2 12.0 37 37 A N - 0 0 149 -2,-0.3 -2,-0.0 -21,-0.0 0, 0.0 -0.806 36.5-169.3 -93.7 136.8 -17.6 -4.3 10.7 38 38 A L - 0 0 12 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.996 26.0-114.1-124.2 134.8 -17.9 -0.6 11.5 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.1 -0.270 81.9 45.1 -54.8 145.9 -20.9 1.5 11.0 40 40 A G S S- 0 0 63 19,-0.1 2,-0.2 2,-0.0 -2,-0.2 -0.354 96.0 -64.5 103.6 171.1 -20.3 4.2 8.4 41 41 A X - 0 0 215 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.522 48.5-164.5 -90.8 160.8 -18.7 4.2 5.0 42 42 A W - 0 0 129 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.887 7.4-148.3-136.9 168.6 -15.0 3.5 4.4 43 43 A K E -I 58 0B 112 15,-1.4 15,-3.0 -2,-0.3 2,-0.2 -0.985 29.7 -96.9-137.3 151.0 -12.5 3.9 1.7 44 44 A P E +I 57 0B 108 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.465 46.0 161.8 -71.1 141.0 -9.4 1.8 0.7 45 45 A K E -I 56 0B 70 11,-2.1 11,-2.9 -2,-0.2 2,-0.4 -0.910 28.9-134.8-144.8 160.9 -5.9 2.8 1.9 46 46 A X E -I 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 21.4-176.5-120.3 142.2 -2.5 1.1 2.2 47 47 A I E -I 54 0B 3 7,-2.1 7,-2.5 -2,-0.4 2,-0.2 -0.952 7.6-156.1-133.2 157.2 -0.3 1.4 5.3 48 48 A G E +I 53 0B 0 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.706 24.3 144.0-130.4 170.5 3.2 0.1 6.0 49 49 A G E > -I 52 0B 6 3,-1.7 3,-1.9 -2,-0.2 104,-0.1 -0.839 67.2 -2.7-168.0-145.3 5.7 -0.9 8.5 50 50 A I T 3 S+ 0 0 14 -2,-0.2 105,-2.4 1,-0.2 106,-0.4 -0.391 133.0 14.9 -54.5 133.1 8.4 -3.5 8.7 51 51 A G T 3 S- 0 0 49 132,-0.3 2,-0.3 104,-0.2 -1,-0.2 0.435 121.2 -84.2 84.7 -2.0 8.2 -5.6 5.5 52 52 A G E < -I 49 0B 24 -3,-1.9 -3,-1.7 104,-0.1 2,-0.2 -0.789 68.4 -19.0 108.0-143.9 6.1 -3.3 3.5 53 53 A F E -I 48 0B 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.592 30.1-163.7-121.4 154.0 2.4 -2.7 3.2 54 54 A I E -I 47 0B 21 -7,-2.5 -7,-2.1 -2,-0.2 2,-0.4 -0.944 30.5-113.0-127.7 157.3 -1.1 -4.0 3.8 55 55 A K E +I 46 0B 168 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.740 41.3 175.5 -85.1 132.7 -4.5 -2.9 2.4 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.855 32.5-118.2-133.3 166.0 -6.9 -1.5 5.0 57 57 A R E -IJ 44 77B 28 20,-2.5 20,-2.5 -2,-0.3 2,-0.6 -0.949 28.7-144.4-103.8 127.2 -10.4 0.2 5.2 58 58 A Q E -IJ 43 76B 29 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.860 16.6-175.4 -98.9 122.8 -10.3 3.7 6.5 59 59 A Y E - J 0 75B 6 16,-2.5 16,-2.7 -2,-0.6 3,-0.3 -0.972 12.8-152.4-111.9 130.3 -13.2 4.8 8.7 60 60 A D E + 0 0 77 -2,-0.4 14,-0.2 -19,-0.4 13,-0.1 -0.675 66.3 16.0-101.6 154.7 -13.3 8.5 9.8 61 61 A Q E S+ 0 0 163 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.879 77.5 162.4 59.7 43.0 -14.9 10.1 12.9 62 62 A I E - J 0 73B 15 11,-2.7 11,-2.1 -3,-0.3 2,-0.2 -0.836 38.2-126.9 -93.9 124.2 -15.3 6.8 14.9 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.502 32.5 177.6 -68.8 136.9 -15.8 7.1 18.6 64 64 A V E -EJ 15 71B 5 7,-2.7 7,-2.0 -2,-0.2 2,-0.5 -0.996 20.3-151.9-140.4 128.7 -13.3 4.9 20.5 65 65 A E E -EJ 14 70B 51 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.939 14.6-166.7-103.9 124.5 -13.1 4.7 24.3 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-2.2 -2,-0.5 -53,-0.2 -0.947 72.3 -29.5-117.9 113.1 -9.5 3.9 25.4 67 67 A X T 3 S- 0 0 53 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.892 128.0 -47.4 40.4 44.4 -9.1 2.9 29.0 68 68 A G T 3 S+ 0 0 50 1,-0.3 2,-0.5 -56,-0.2 -1,-0.3 0.455 115.4 116.7 83.8 -3.0 -12.1 5.1 29.8 69 69 A H E < - 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