==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-JUL-09 3IA9 . COMPND 2 MOLECULE: [D25N]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) . 9912.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 63.3 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 . 72 36.2 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 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 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 73 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.7 -2.7 6.2 34.5 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.988 360.0-164.5-107.6 126.0 1.1 5.8 34.5 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.4 -2,-0.5 2,-0.1 -0.962 5.5-152.3-118.9 119.3 2.1 2.7 32.5 4 4 A T - 0 0 74 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.377 16.1-129.9 -83.9 168.3 5.5 1.1 32.7 5 5 A L S S+ 0 0 0 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.164 75.4 105.3-118.4 20.8 6.9 -0.8 29.8 6 6 A W S S+ 0 0 179 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.805 93.6 33.3 -67.7 -28.6 8.2 -4.2 31.3 7 7 A K S S- 0 0 173 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.826 110.8 -80.4-116.8 161.4 5.1 -5.7 29.7 8 8 A R - 0 0 112 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.388 47.1-116.4 -59.5 135.5 3.3 -4.8 26.4 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.453 52.1 166.6 -78.9 69.8 1.0 -1.7 27.1 10 10 A L E +D 23 0B 52 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.727 5.5 169.8 -87.0 134.5 -2.2 -3.6 26.4 11 11 A V E -D 22 0B 17 11,-2.6 11,-2.7 -2,-0.4 2,-0.4 -0.917 35.4-100.9-138.5 163.8 -5.5 -1.9 27.4 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.698 38.2-177.6 -86.5 137.6 -9.2 -2.4 26.8 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.5 -2,-0.4 2,-0.4 -0.875 20.0-140.5-123.9 160.6 -11.0 -0.2 24.3 14 14 A R E +DE 19 65B 115 51,-2.1 51,-2.2 -2,-0.3 2,-0.3 -0.999 29.2 161.7-120.5 128.0 -14.7 0.1 23.2 15 15 A I E > -DE 18 64B 4 3,-2.5 3,-2.0 -2,-0.4 49,-0.1 -0.991 68.0 -0.5-146.3 130.6 -15.3 0.6 19.5 16 16 A G T 3 S- 0 0 56 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.749 129.2 -59.0 61.4 24.5 -18.6 -0.0 17.6 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.378 117.8 108.4 87.2 -4.9 -20.3 -1.1 20.8 18 18 A Q E < -D 15 0B 102 -3,-2.0 -3,-2.5 0, 0.0 2,-0.3 -0.863 65.9-127.2-113.5 141.2 -17.7 -4.0 21.2 19 19 A L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.646 33.5 167.8 -82.9 137.9 -14.8 -4.4 23.7 20 20 A K E -D 13 0B 28 -7,-2.5 -7,-3.0 -2,-0.3 2,-0.4 -0.945 33.0-120.0-138.8 167.0 -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 -0.885 36.7 176.4-106.4 139.1 -7.8 -5.3 23.6 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.6 -2,-0.4 2,-0.5 -0.979 29.7-116.3-147.1 154.5 -5.2 -3.0 22.0 23 23 A L E -Df 10 84B 8 60,-2.9 62,-2.8 -2,-0.3 2,-0.6 -0.809 24.7-129.7 -94.5 122.0 -1.6 -1.9 22.2 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.1 -0.622 37.3-170.5 -69.7 113.5 -0.8 1.7 23.1 25 25 A N > + 0 0 6 60,-2.8 3,-1.8 -2,-0.6 62,-0.3 -0.831 31.2 176.8-128.1 94.7 1.7 2.3 20.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.659 86.5 64.3 -68.1 -14.7 3.9 5.5 20.1 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.386 89.4 81.4 -86.2 2.0 5.5 4.0 17.0 28 28 A A < - 0 0 0 -3,-1.8 59,-3.0 57,-0.2 60,-0.2 -0.932 57.0-163.8-111.3 128.1 2.2 4.1 15.0 29 29 A D S S+ 0 0 38 -2,-0.5 59,-1.6 57,-0.2 2,-0.2 0.880 80.2 37.1 -66.2 -38.2 0.9 7.2 13.3 30 30 A D S S- 0 0 28 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.653 83.3-109.9-118.1 164.2 -2.5 5.6 13.0 31 31 A T - 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.849 35.1-172.5 -99.4 124.1 -4.9 3.3 14.9 32 32 A V E -gH 76 84B 0 52,-1.9 52,-2.9 -2,-0.5 2,-0.3 -0.983 2.7-175.2-129.5 121.8 -5.3 -0.1 13.3 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.4 -2,-0.4 47,-0.2 -0.882 31.1 -99.2-120.5 145.1 -7.8 -2.7 14.4 34 34 A E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.095 64.5 -61.6 -53.8 157.4 -8.3 -6.3 13.2 35 35 A E S S+ 0 0 149 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 -0.124 78.3 132.0 -50.8 130.5 -11.0 -7.1 10.7 36 36 A X - 0 0 27 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.951 58.5 -88.2-166.7 166.1 -14.5 -6.3 11.9 37 37 A N - 0 0 154 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.748 39.7-175.8 -82.2 132.2 -17.6 -4.5 10.9 38 38 A L - 0 0 13 -2,-0.4 -2,-0.0 2,-0.2 39,-0.0 -0.999 29.0-113.5-126.1 137.0 -17.8 -0.8 11.6 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.319 78.5 32.5 -59.0 146.5 -20.9 1.3 11.0 40 40 A G S S- 0 0 38 19,-0.1 2,-0.2 2,-0.0 -2,-0.2 -0.386 96.1 -49.5 102.6-175.2 -20.5 3.9 8.2 41 41 A X - 0 0 199 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.614 48.7-165.1 -99.7 155.6 -18.6 4.2 5.0 42 42 A W - 0 0 109 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.853 10.3-145.2-131.9 165.0 -14.9 3.5 4.5 43 43 A K E -I 58 0B 104 15,-1.6 15,-3.2 -2,-0.3 2,-0.2 -0.992 29.0-107.7-129.7 145.4 -12.2 4.2 1.9 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.485 42.4 164.5 -75.2 144.1 -9.3 1.9 1.0 45 45 A K E -I 56 0B 64 11,-2.2 11,-2.8 -2,-0.2 2,-0.4 -0.941 29.5-132.4-145.8 160.4 -5.7 2.8 2.1 46 46 A X E -I 55 0B 114 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.971 23.1-174.1-116.6 141.8 -2.4 1.1 2.3 47 47 A I E -I 54 0B 3 7,-2.3 7,-2.5 -2,-0.4 2,-0.3 -0.936 9.7-142.6-131.6 155.7 -0.2 1.4 5.4 48 48 A G E +I 53 0B 2 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.735 25.0 150.2-117.3 161.3 3.4 0.2 6.1 49 49 A G E > -I 52 0B 5 3,-2.4 3,-1.1 -2,-0.3 2,-0.3 -0.786 65.0 -41.9-154.2-158.0 5.4 -1.2 9.0 50 50 A I T 3 S+ 0 0 20 -2,-0.2 101,-2.2 1,-0.2 102,-0.7 -0.693 130.8 37.6 -70.2 138.5 8.3 -3.5 9.3 51 51 A G T 3 S- 0 0 29 -2,-0.3 2,-0.4 100,-0.3 102,-0.2 0.319 120.5 -91.6 99.3 -7.8 7.5 -6.3 6.8 52 52 A G E < -I 49 0B 28 -3,-1.1 -3,-2.4 100,-0.1 2,-0.3 -0.875 65.8 -24.0 114.4-137.0 6.1 -4.0 4.2 53 53 A F E -I 48 0B 134 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.899 39.9-168.7-126.4 148.9 2.5 -2.9 3.4 54 54 A I E -I 47 0B 25 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.932 26.4-116.3-129.6 156.5 -1.0 -4.0 4.0 55 55 A K E +I 46 0B 170 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.773 38.7 176.4 -90.9 132.7 -4.4 -2.9 2.7 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.880 32.6-118.0-131.2 164.7 -6.9 -1.4 5.2 57 57 A R E -IJ 44 77B 110 20,-2.7 20,-2.6 -2,-0.3 2,-0.6 -0.942 29.9-144.3-101.4 124.1 -10.3 0.2 5.3 58 58 A Q E -IJ 43 76B 30 -15,-3.2 -15,-1.6 -2,-0.5 2,-0.4 -0.825 17.4-176.5 -96.1 119.0 -10.2 3.8 6.6 59 59 A Y E - J 0 75B 8 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.954 13.0-150.7-109.2 132.8 -13.2 4.9 8.8 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.685 66.5 15.0-104.3 154.4 -13.3 8.5 10.0 61 61 A Q E S+ 0 0 159 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.855 77.1 162.9 58.9 46.5 -14.8 10.1 13.0 62 62 A I E - J 0 73B 19 11,-2.7 11,-2.3 -3,-0.3 2,-0.2 -0.821 38.5-126.3 -98.7 123.8 -15.2 6.8 15.0 63 63 A P E + J 0 72B 84 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.518 33.0 177.9 -67.0 134.5 -15.8 7.1 18.7 64 64 A V E -EJ 15 71B 5 7,-2.7 7,-1.8 -2,-0.2 2,-0.5 -0.981 19.1-151.8-137.8 126.0 -13.3 4.9 20.6 65 65 A E E -EJ 14 70B 44 -51,-2.2 -51,-2.1 -2,-0.4 2,-0.6 -0.869 13.1-166.7 -98.0 129.5 -13.1 4.7 24.4 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.1 -2,-0.5 -53,-0.2 -0.964 70.6 -32.4-122.8 105.2 -9.5 3.9 25.6 67 67 A X T 3 S- 0 0 52 -55,-2.5 -1,-0.1 -2,-0.6 -54,-0.1 0.872 127.4 -44.4 51.6 39.4 -9.3 2.8 29.2 68 68 A G T 3 S+ 0 0 52 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.500 116.8 113.2 87.0 1.6 -12.2 5.1 30.1 69 69 A H E < - 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