==== 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 02-MAY-09 3HAW . COMPND 2 MOLECULE: [L-ALA51/51']HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9839.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 120 60.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.2 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 . 19 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.5 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 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 4 0 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 84 0, 0.0 198,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.4 11.9 15.0 29.2 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.951 360.0-161.6-109.5 132.1 8.4 14.9 28.0 3 3 A I E -A 197 0A 33 194,-3.0 194,-2.5 -2,-0.4 2,-0.1 -0.968 7.0-151.5-119.3 118.1 7.7 14.0 24.3 4 4 A T - 0 0 71 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.335 12.8-134.0 -79.7 168.0 4.3 14.8 22.8 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.190 72.7 108.1-119.2 16.3 2.9 12.7 20.0 6 6 A W S S+ 0 0 188 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.864 94.3 23.1 -58.8 -39.1 1.7 15.2 17.5 7 7 A K S S- 0 0 164 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.787 112.9 -69.0-120.1 167.6 4.6 14.2 15.3 8 8 A R - 0 0 141 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.348 51.6-116.9 -57.0 132.5 6.6 10.9 15.3 9 9 A P + 0 0 5 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.479 50.2 168.2 -78.1 77.9 8.7 10.6 18.5 10 10 A L E +D 23 0B 84 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.778 3.8 168.0 -95.2 132.8 12.1 10.7 16.8 11 11 A V E -D 22 0B 14 11,-2.8 11,-2.5 -2,-0.4 2,-0.4 -0.874 36.9 -96.4-136.8 170.1 15.2 11.2 18.9 12 12 A T E +D 21 0B 69 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.730 40.4 179.0 -91.0 133.6 19.0 11.0 18.6 13 13 A I E -DE 20 66B 2 7,-2.8 7,-2.4 -2,-0.4 2,-0.4 -0.879 19.7-141.2-125.2 162.6 20.7 7.8 19.7 14 14 A R E +DE 19 65B 109 51,-2.2 51,-2.0 -2,-0.3 2,-0.3 -0.999 28.0 159.5-127.6 125.3 24.3 6.6 19.8 15 15 A I E > +DE 18 64B 2 3,-2.4 3,-2.5 -2,-0.4 49,-0.1 -0.981 67.4 0.5-145.5 136.5 25.3 3.0 18.9 16 16 A G T 3 S- 0 0 47 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.760 128.9 -60.9 61.4 22.9 28.6 1.5 17.8 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.403 116.3 112.2 78.5 2.8 30.1 5.0 18.0 18 18 A Q E < -D 15 0B 119 -3,-2.5 -3,-2.4 18,-0.0 2,-0.4 -0.839 63.8-132.2-110.9 141.7 27.7 6.3 15.4 19 19 A L E +D 14 0B 121 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.757 33.2 169.2 -88.9 137.9 24.8 8.8 15.9 20 20 A K E -D 13 0B 43 -7,-2.4 -7,-2.8 -2,-0.4 2,-0.4 -0.944 34.7-116.4-140.0 161.2 21.4 7.8 14.4 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.839 39.3 179.7 -96.7 138.8 17.8 9.0 14.5 22 22 A A E -D 11 0B 1 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.993 27.3-121.3-144.3 154.1 15.3 6.5 16.0 23 23 A L E -Df 10 84B 14 60,-3.2 62,-2.9 -2,-0.3 2,-0.7 -0.775 21.9-132.1 -94.9 127.8 11.6 6.2 16.8 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.2 -0.728 33.3-174.8 -80.6 111.6 10.5 5.6 20.3 25 25 A D > - 0 0 3 60,-2.8 3,-2.0 -2,-0.7 62,-0.3 -0.862 25.1-178.2-122.9 98.1 8.0 2.7 19.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.685 87.9 62.8 -68.5 -13.9 6.0 1.5 22.7 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.294 87.7 86.6 -90.0 9.3 4.5 -1.1 20.3 28 28 A A < - 0 0 0 -3,-2.0 59,-3.0 57,-0.2 60,-0.2 -0.942 57.4-164.5-111.3 126.5 8.0 -2.7 19.7 29 29 A D S S+ 0 0 38 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.875 78.4 32.4 -67.6 -37.0 9.2 -5.5 22.0 30 30 A D S S- 0 0 35 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.666 84.2-106.9-123.6 167.9 12.7 -5.1 20.6 31 31 A T - 0 0 1 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.859 31.2-169.4-103.4 128.3 15.1 -2.4 19.2 32 32 A V E -gH 76 84B 0 52,-2.1 52,-3.1 -2,-0.4 2,-0.3 -0.989 3.2-172.0-128.9 117.0 15.8 -2.6 15.5 33 33 A I E -g 77 0B 2 43,-2.7 45,-1.8 -2,-0.5 3,-0.2 -0.890 25.1-105.1-117.8 144.1 18.5 -0.5 13.9 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.087 64.6 -51.7 -61.6 165.0 19.3 0.1 10.2 35 35 A E S S+ 0 0 96 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.039 74.7 151.7 -47.1 115.6 22.1 -1.4 8.3 36 36 A X - 0 0 20 -3,-0.2 2,-2.6 2,-0.1 -3,-0.1 -0.938 51.7-123.2-155.1 124.5 25.2 -0.7 10.4 37 37 A N - 0 0 145 -2,-0.3 -2,-0.1 -21,-0.0 40,-0.0 -0.439 40.2-175.3 -73.6 71.3 28.4 -2.8 10.5 38 38 A L - 0 0 7 -2,-2.6 -2,-0.1 1,-0.1 39,-0.0 -0.508 23.1-123.4 -70.0 123.1 28.1 -3.2 14.2 39 39 A P + 0 0 94 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.189 68.3 53.7 -63.0 167.5 31.2 -5.1 15.4 40 40 A G S S- 0 0 57 2,-0.0 2,-0.2 19,-0.0 19,-0.0 -0.272 92.8 -53.1 102.0 176.1 30.9 -8.3 17.3 41 41 A X - 0 0 154 -2,-0.1 19,-0.3 19,-0.1 2,-0.3 -0.519 52.4-177.2 -89.8 156.0 29.2 -11.5 16.7 42 42 A W - 0 0 136 -2,-0.2 17,-0.2 17,-0.1 34,-0.1 -0.910 12.0-146.3-143.2 166.8 25.5 -11.7 15.9 43 43 A K E -I 58 0B 117 15,-1.5 15,-4.2 -2,-0.3 2,-0.1 -0.980 28.9 -93.1-138.0 155.1 22.9 -14.4 15.3 44 44 A P E +I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.323 43.2 160.7 -76.9 147.4 19.8 -14.7 13.1 45 45 A K E -I 56 0B 74 11,-2.0 11,-2.9 -2,-0.1 2,-0.4 -0.971 28.7-137.4-151.6 153.4 16.3 -13.9 14.2 46 46 A X E -I 55 0B 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.980 20.7-167.2-118.0 136.2 13.0 -13.2 12.4 47 47 A I E -I 54 0B 3 7,-2.3 7,-2.3 -2,-0.4 2,-0.3 -0.957 9.5-137.8-126.4 148.2 10.8 -10.4 13.6 48 48 A G E +I 53 0B 1 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.784 21.4 168.8-112.3 147.4 7.2 -9.6 12.7 49 49 A G - 0 0 4 3,-2.8 -1,-0.1 -2,-0.3 100,-0.0 -0.248 59.4 -61.1-127.9-151.1 5.4 -6.4 12.0 50 50 A I S S+ 0 0 15 1,-0.1 3,-0.1 102,-0.1 103,-0.1 0.797 131.0 28.4 -75.4 -28.8 2.1 -5.5 10.6 51 51 A A S S- 0 0 41 1,-0.2 2,-0.3 101,-0.2 -1,-0.1 0.530 124.2 -63.6-108.8 -15.3 2.5 -7.2 7.1 52 52 A G - 0 0 26 100,-0.1 -3,-2.8 2,-0.0 2,-0.3 -0.981 65.3 -48.6 159.8-153.4 5.0 -10.0 7.7 53 53 A F E -I 48 0B 130 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.859 28.8-161.5-120.0 153.7 8.5 -10.7 8.9 54 54 A I E -I 47 0B 23 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.943 26.3-116.6-126.5 156.8 12.1 -9.6 8.2 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.744 39.1 176.5 -91.1 134.7 15.3 -11.4 8.9 56 56 A V E -I 45 0B 7 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.5 -0.877 33.5-114.6-136.3 166.3 17.7 -9.6 11.3 57 57 A R E -IJ 44 77B 44 20,-3.0 20,-2.7 -2,-0.3 2,-0.6 -0.919 29.4-145.3-100.6 117.4 21.0 -10.0 13.1 58 58 A Q E -IJ 43 76B 37 -15,-4.2 -15,-1.5 -2,-0.5 2,-0.4 -0.824 19.0-178.0 -91.1 118.8 20.6 -10.2 17.0 59 59 A Y E - J 0 75B 3 16,-2.6 16,-2.5 -2,-0.6 3,-0.3 -0.934 12.7-147.6-113.3 136.6 23.5 -8.6 18.9 60 60 A D E + 0 0 88 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.702 67.0 14.6-107.7 153.8 23.6 -8.7 22.7 61 61 A Q E S+ 0 0 136 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.845 76.0 162.8 56.7 47.2 25.0 -6.3 25.4 62 62 A I E - J 0 73B 19 11,-2.5 11,-2.1 -3,-0.3 2,-0.2 -0.818 38.5-126.1 -97.9 122.8 25.3 -3.4 23.0 63 63 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.521 32.9 178.1 -66.1 132.0 25.7 0.0 24.6 64 64 A V E -EJ 15 71B 4 7,-2.7 7,-1.2 -2,-0.2 2,-0.5 -0.960 18.3-153.1-140.7 118.3 23.1 2.5 23.3 65 65 A E E -EJ 14 70B 43 -51,-2.0 -51,-2.2 -2,-0.4 2,-0.5 -0.806 11.9-167.2 -89.7 132.6 22.7 6.2 24.4 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-2.4 -2,-0.5 -53,-0.2 -0.975 72.9 -25.6-125.0 112.7 19.1 7.5 24.0 67 67 A X T 3 S- 0 0 53 -55,-2.4 -54,-0.1 -2,-0.5 -1,-0.1 0.869 128.8 -48.8 49.8 38.7 18.7 11.2 24.3 68 68 A G T 3 S+ 0 0 55 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.323 114.2 120.3 86.6 -6.4 21.8 11.3 26.5 69 69 A H E < - J 0 66B 69 -3,-2.4 -3,-2.7 1,-0.0 -1,-0.2 -0.817 62.0-129.4 -94.8 121.7 20.6 8.4 28.7 70 70 A K E + J 0 65B 153 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.452 34.4 165.2 -70.9 137.1 22.9 5.3 28.7 71 71 A A E - J 0 64B 8 -7,-1.2 -7,-2.7 -2,-0.2 2,-0.3 -0.908 16.9-162.5-141.5 163.0 21.3 1.9 28.1 72 72 A I E + J 0 63B 77 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.894 36.4 88.2-152.1 125.3 22.8 -1.5 27.2 73 73 A G E - 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