==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-JUN-08 3DCR . COMPND 2 MOLECULE: CHEMICAL ANALOGUE HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,K.MANDAL,V.A.TERECHKO,S.B.H.KENT . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9786.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 37.4 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 . 21 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.4 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 . 1 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 . 4 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 1 0 1 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 87 0, 0.0 198,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 164.6 -11.6 14.9 -29.8 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.970 360.0-163.3-119.4 131.8 -8.1 14.7 -28.3 3 3 A I E -A 197 0A 32 194,-2.9 194,-2.7 -2,-0.4 2,-0.1 -0.979 8.6-151.8-118.5 118.5 -7.5 13.8 -24.7 4 4 A T - 0 0 64 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.301 14.3-131.5 -81.3 170.7 -4.1 14.6 -23.1 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 185,-0.1 0.179 73.0 109.7-119.7 19.6 -2.8 12.5 -20.2 6 6 A W S S+ 0 0 192 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.830 93.4 21.1 -62.8 -36.1 -1.7 15.1 -17.7 7 7 A K S S- 0 0 168 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.808 113.3 -67.4-122.5 167.4 -4.6 14.0 -15.6 8 8 A R - 0 0 62 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.367 52.9-117.7 -53.6 132.8 -6.7 10.8 -15.5 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.487 49.9 167.6 -79.6 77.8 -8.7 10.6 -18.8 10 10 A L E +D 23 0B 67 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.756 4.6 170.0 -94.6 132.2 -12.2 10.7 -17.2 11 11 A V E -D 22 0B 14 11,-2.6 11,-2.5 -2,-0.4 2,-0.4 -0.901 37.3 -94.8-135.8 167.1 -15.2 11.3 -19.5 12 12 A T E -D 21 0B 59 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.706 41.1-178.2 -86.2 133.5 -18.9 11.1 -19.2 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.854 20.0-140.5-122.2 161.6 -20.6 7.9 -20.3 14 14 A R E +DE 19 65B 108 51,-2.3 51,-2.2 -2,-0.3 2,-0.3 -0.996 30.9 159.8-122.9 122.7 -24.3 6.9 -20.4 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.4 -2,-0.4 49,-0.1 -0.986 64.9 -7.1-148.1 133.1 -25.2 3.4 -19.3 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.795 129.8 -53.6 53.3 34.0 -28.5 1.8 -18.2 17 17 A G T 3 S+ 0 0 75 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.214 116.4 109.3 90.6 -11.1 -30.1 5.3 -18.2 18 18 A Q E < -D 15 0B 101 -3,-2.4 -3,-2.4 0, 0.0 2,-0.5 -0.729 63.0-135.5-110.4 142.3 -27.5 6.8 -15.9 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.854 37.2 166.3 -88.1 131.4 -24.7 9.4 -16.6 20 20 A K E -D 13 0B 41 -7,-2.4 -7,-3.0 -2,-0.5 2,-0.4 -0.924 37.2-114.8-137.4 160.6 -21.4 8.4 -15.0 21 21 A E E +D 12 0B 102 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.813 38.9 177.7 -93.6 139.8 -17.7 9.3 -15.1 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.5 -0.997 28.5-117.0-144.0 155.2 -15.4 6.7 -16.4 23 23 A L E -Df 10 84B 3 60,-3.1 62,-2.9 -2,-0.3 2,-0.7 -0.735 22.2-132.7 -94.0 124.6 -11.7 6.3 -17.2 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.691 33.8-172.0 -77.4 113.3 -10.6 5.6 -20.8 25 25 A D > + 0 0 0 60,-3.1 3,-1.9 -2,-0.7 62,-0.3 -0.857 28.5 179.9-124.8 97.1 -8.2 2.7 -20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.693 88.3 61.5 -67.3 -15.9 -6.0 1.4 -23.0 27 27 A G T 3 S+ 0 0 2 81,-0.1 176,-2.1 96,-0.1 2,-0.5 0.335 88.7 85.2 -87.1 3.1 -4.6 -1.1 -20.5 28 28 A A B < -K 202 0C 0 -3,-1.9 59,-3.0 174,-0.3 174,-0.3 -0.924 57.0-164.7-111.3 125.0 -8.0 -2.8 -19.9 29 29 A D S S+ 0 0 43 172,-2.6 59,-1.2 -2,-0.5 2,-0.2 0.861 78.3 31.9 -67.7 -35.4 -9.2 -5.5 -22.2 30 30 A D S S- 0 0 39 171,-0.3 2,-0.4 57,-0.2 57,-0.2 -0.708 84.8-105.5-122.6 166.5 -12.8 -5.1 -20.8 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.2 2,-0.5 -0.846 31.4-168.7-100.3 131.6 -15.1 -2.5 -19.5 32 32 A V E -gH 76 84B 0 52,-1.9 52,-3.0 -2,-0.4 2,-0.3 -0.982 1.6-168.5-129.2 118.4 -15.8 -2.5 -15.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.5 3,-0.2 -0.844 28.6-103.3-111.7 148.1 -18.5 -0.4 -14.1 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 1,-0.2 49,-0.0 -0.224 67.4 -59.8 -64.0 153.2 -19.1 0.3 -10.4 35 35 A E + 0 0 86 43,-0.5 2,-0.4 45,-0.1 -1,-0.2 -0.061 69.5 169.1 -40.6 122.4 -21.9 -1.7 -8.7 36 36 A X - 0 0 12 -3,-0.2 2,-2.1 2,-0.1 -3,-0.1 -0.979 39.5-128.4-148.3 125.3 -25.1 -0.8 -10.6 37 37 A N + 0 0 150 -2,-0.4 -2,-0.1 0, 0.0 0, 0.0 -0.375 43.5 171.9 -81.4 63.1 -28.3 -2.6 -10.1 38 38 A L - 0 0 17 -2,-2.1 2,-0.1 1,-0.1 -2,-0.1 -0.383 29.9-126.2 -67.8 139.4 -28.9 -3.2 -13.8 39 39 A P + 0 0 114 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.420 63.7 70.4 -72.5 166.7 -31.8 -5.4 -14.8 40 40 A G S S- 0 0 52 -2,-0.1 2,-0.1 2,-0.0 -2,-0.0 -0.322 83.7 -58.4 116.7 163.7 -31.1 -8.4 -17.0 41 41 A X + 0 0 209 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.490 53.9 174.4 -77.7 152.9 -29.4 -11.7 -17.1 42 42 A W - 0 0 131 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.947 20.4-138.3-147.6 169.0 -25.7 -12.0 -16.2 43 43 A K E -I 58 0B 105 15,-1.7 15,-3.3 -2,-0.3 2,-0.1 -0.992 28.6-101.6-135.7 151.4 -23.0 -14.5 -15.7 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.319 43.7 163.4 -70.3 142.9 -20.1 -14.8 -13.2 45 45 A K E -I 56 0B 79 11,-2.0 11,-2.8 -2,-0.1 2,-0.4 -0.970 27.4-140.4-149.7 155.5 -16.6 -13.8 -14.2 46 46 A X E -I 55 0B 103 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.984 19.0-172.7-118.9 137.7 -13.3 -13.0 -12.5 47 47 A I E -I 54 0B 2 7,-2.2 7,-2.4 -2,-0.4 2,-0.3 -0.974 5.7-161.6-128.9 148.2 -10.9 -10.3 -13.7 48 48 A G E +I 53 0B 3 -2,-0.3 154,-2.5 5,-0.2 2,-0.2 -0.849 24.5 129.5-131.7 166.0 -7.4 -9.4 -12.5 49 49 A G E > -I 52 0B 5 3,-1.9 3,-2.3 -2,-0.3 154,-0.2 -0.851 69.4 -2.3-176.6-150.4 -4.7 -6.8 -12.5 50 50 A I T 3 S+ 0 0 0 152,-0.4 101,-2.2 153,-0.3 102,-0.7 -0.373 132.6 22.0 -59.8 130.6 -2.5 -5.1 -9.9 51 51 A G T 3 S- 0 0 34 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.205 120.3 -89.7 95.5 -13.2 -3.5 -6.5 -6.6 52 52 A G E < -I 49 0B 28 -3,-2.3 -3,-1.9 100,-0.2 2,-0.3 -0.853 65.3 -26.9 113.9-151.2 -5.1 -9.8 -7.9 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.752 39.9-165.0-110.8 152.9 -8.6 -10.7 -9.0 54 54 A I E -I 47 0B 27 -7,-2.4 -7,-2.2 -2,-0.3 2,-0.3 -0.945 26.7-113.4-129.3 158.8 -12.2 -9.6 -8.2 55 55 A K E +I 46 0B 165 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.704 40.0 175.8 -88.2 134.5 -15.6 -11.2 -8.9 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-2.0 -2,-0.3 2,-0.5 -0.910 31.4-120.2-137.0 163.2 -17.8 -9.4 -11.4 57 57 A R E -IJ 44 77B 43 20,-2.6 20,-2.6 -2,-0.3 2,-0.6 -0.940 27.1-143.3-102.1 124.3 -21.2 -9.9 -13.2 58 58 A Q E -IJ 43 76B 27 -15,-3.3 -15,-1.7 -2,-0.5 2,-0.4 -0.819 17.7-175.9 -95.0 121.1 -21.0 -10.0 -17.0 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.5 -2,-0.6 3,-0.3 -0.917 13.2-149.6-110.9 132.9 -23.9 -8.3 -18.9 60 60 A D E + 0 0 80 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.719 67.1 17.5-105.4 156.4 -23.9 -8.6 -22.7 61 61 A Q E S+ 0 0 133 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.845 75.8 159.5 57.3 43.4 -25.3 -6.2 -25.4 62 62 A I E - J 0 73B 27 11,-2.5 11,-2.0 -3,-0.3 2,-0.2 -0.844 41.2-126.1 -95.0 123.3 -25.5 -3.1 -23.1 63 63 A P E + J 0 72B 82 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.513 31.5 179.9 -64.2 128.8 -25.6 0.2 -24.9 64 64 A V E -EJ 15 71B 2 7,-2.3 7,-1.2 -2,-0.2 2,-0.5 -0.958 13.4-157.8-131.6 119.0 -22.8 2.5 -23.5 65 65 A E E -EJ 14 70B 42 -51,-2.2 -51,-2.3 -2,-0.4 2,-0.5 -0.841 8.0-164.0 -98.2 129.9 -22.4 6.1 -24.9 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.5 -2,-0.5 -53,-0.2 -0.968 71.6 -27.2-118.7 110.7 -19.0 7.5 -24.4 67 67 A X T 3 S- 0 0 53 -55,-2.6 -1,-0.1 -2,-0.5 -54,-0.1 0.870 128.1 -48.1 48.0 41.6 -18.6 11.3 -24.9 68 68 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.6 1,-0.2 -1,-0.3 0.359 114.8 117.9 84.2 -4.4 -21.6 11.2 -27.3 69 69 A H E < - 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