==== 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 03-JUN-08 3DCK . 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) . 9666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 37.9 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 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 5.9 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 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 . 4 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 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 75 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 174.7 -12.3 14.9 -28.9 2 2 A Q E -A 198 0A 122 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.943 360.0-162.1-103.5 133.9 -8.6 14.9 -28.0 3 3 A I E -A 197 0A 26 194,-3.2 194,-2.7 -2,-0.5 2,-0.1 -0.957 5.0-151.8-122.9 115.7 -7.8 13.9 -24.4 4 4 A T - 0 0 62 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.347 13.7-133.3 -80.7 169.0 -4.5 14.7 -22.9 5 5 A L S S+ 0 0 3 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.158 73.2 109.3-117.1 20.1 -2.9 12.5 -20.1 6 6 A W S S+ 0 0 196 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.887 94.8 17.4 -61.7 -39.4 -1.8 15.2 -17.7 7 7 A K S S- 0 0 160 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.771 115.7 -64.3-122.6 170.7 -4.6 14.0 -15.3 8 8 A R - 0 0 79 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.360 55.0-115.5 -56.4 133.4 -6.6 10.8 -15.4 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.461 50.1 168.8 -76.7 78.1 -8.6 10.7 -18.6 10 10 A L E +D 23 0B 71 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.770 3.2 168.9 -93.4 130.7 -12.1 10.8 -17.1 11 11 A V E -D 22 0B 13 11,-2.6 11,-2.5 -2,-0.4 2,-0.3 -0.862 37.4 -95.1-132.4 167.6 -15.1 11.3 -19.4 12 12 A T E -D 21 0B 64 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.689 41.0-179.9 -85.5 136.8 -18.9 11.1 -19.1 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.6 -2,-0.3 2,-0.4 -0.895 20.6-140.6-127.6 160.4 -20.6 7.9 -20.1 14 14 A R E +DE 19 65B 122 51,-2.4 51,-2.4 -2,-0.3 2,-0.3 -0.996 30.7 158.7-123.1 130.0 -24.2 6.9 -20.1 15 15 A I E > +DE 18 64B 2 3,-2.8 3,-2.1 -2,-0.4 49,-0.1 -0.973 65.6 1.2-152.3 132.3 -25.1 3.3 -19.1 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.772 130.4 -59.5 63.0 24.8 -28.3 1.7 -17.9 17 17 A G T 3 S+ 0 0 73 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.624 116.0 114.0 73.3 15.5 -29.9 5.1 -18.2 18 18 A Q E < -D 15 0B 98 -3,-2.1 -3,-2.8 2,-0.0 2,-0.4 -0.947 63.2-132.8-118.3 143.6 -27.4 6.6 -15.8 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.770 37.2 163.7 -90.0 135.0 -24.7 9.2 -16.3 20 20 A K E -D 13 0B 43 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.4 -0.937 37.3-116.3-144.5 157.6 -21.3 8.3 -14.8 21 21 A E E +D 12 0B 111 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.866 37.7 177.8 -99.8 142.8 -17.7 9.3 -15.1 22 22 A A E -Df 11 83B 0 -11,-2.5 -11,-2.6 -2,-0.4 2,-0.5 -0.990 29.2-115.5-145.8 152.5 -15.3 6.7 -16.3 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.2 -2,-0.3 2,-0.8 -0.751 23.6-130.9 -95.1 125.6 -11.6 6.4 -17.1 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.681 35.2-170.8 -75.7 114.8 -10.6 5.7 -20.7 25 25 A N > + 0 0 0 60,-3.0 3,-1.6 -2,-0.8 62,-0.3 -0.849 29.2 178.9-126.0 95.0 -8.2 2.8 -20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.679 87.1 62.8 -62.4 -16.1 -6.0 1.4 -22.9 27 27 A G T 3 S+ 0 0 1 81,-0.1 176,-2.5 96,-0.1 2,-0.5 0.254 89.1 83.5 -92.1 8.9 -4.6 -1.1 -20.3 28 28 A A B < -K 202 0C 0 -3,-1.6 59,-3.0 174,-0.3 174,-0.2 -0.959 57.0-165.6-114.1 123.6 -8.0 -2.7 -19.8 29 29 A D S S+ 0 0 42 172,-2.5 59,-1.1 -2,-0.5 2,-0.2 0.843 80.1 32.4 -70.2 -32.3 -9.2 -5.5 -22.2 30 30 A D S S- 0 0 35 171,-0.3 2,-0.4 57,-0.2 57,-0.2 -0.709 86.3-106.6-122.8 170.5 -12.8 -5.1 -20.8 31 31 A T - 0 0 1 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.846 30.8-168.1-105.6 131.1 -15.0 -2.4 -19.3 32 32 A V E -gH 76 84B 0 52,-2.1 52,-3.5 -2,-0.4 2,-0.4 -0.988 2.7-170.0-128.1 122.9 -15.7 -2.5 -15.6 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.1 -2,-0.4 3,-0.2 -0.870 28.6-101.8-116.2 142.7 -18.4 -0.4 -13.9 34 34 A E - 0 0 77 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.152 68.9 -55.8 -54.3 153.8 -19.0 0.3 -10.2 35 35 A E S S+ 0 0 97 43,-0.5 2,-0.3 45,-0.1 -1,-0.2 -0.013 75.1 158.3 -36.1 120.4 -21.8 -1.6 -8.5 36 36 A X - 0 0 15 -3,-0.2 2,-1.9 2,-0.1 -3,-0.1 -0.976 47.6-123.8-155.1 133.0 -25.0 -0.9 -10.5 37 37 A N + 0 0 147 -2,-0.3 -2,-0.1 -21,-0.0 40,-0.0 -0.505 41.4 177.9 -84.4 70.3 -28.2 -2.8 -10.7 38 38 A L - 0 0 7 -2,-1.9 2,-0.1 1,-0.1 -2,-0.1 -0.492 28.7-119.0 -68.6 137.6 -28.2 -3.3 -14.6 39 39 A P + 0 0 104 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.448 65.2 60.6 -74.5 152.3 -31.2 -5.3 -15.9 40 40 A G S S- 0 0 53 -2,-0.1 2,-0.4 2,-0.1 -2,-0.0 -0.503 89.6 -46.4 127.8 169.4 -30.4 -8.6 -17.8 41 41 A X - 0 0 226 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.633 59.8-178.3 -69.2 126.2 -29.0 -12.0 -17.7 42 42 A W E -I 59 0B 129 -2,-0.4 17,-0.2 17,-0.1 -2,-0.1 -0.961 10.2-160.0-125.9 152.8 -25.5 -11.7 -16.1 43 43 A K E -I 58 0B 112 15,-1.8 15,-3.1 -2,-0.3 2,-0.1 -0.950 27.2 -95.2-128.2 155.1 -22.9 -14.4 -15.4 44 44 A P E +I 57 0B 88 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.379 43.5 165.0 -70.7 145.7 -19.9 -14.7 -13.1 45 45 A K E -I 56 0B 74 11,-1.9 11,-2.8 -2,-0.1 2,-0.4 -0.971 27.1-141.4-151.4 148.7 -16.4 -13.8 -14.1 46 46 A X E -I 55 0B 109 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 20.8-173.4-114.4 137.6 -13.1 -13.1 -12.3 47 47 A I E -I 54 0B 2 7,-2.3 7,-2.3 -2,-0.4 2,-0.3 -0.958 6.0-164.5-129.1 148.5 -10.8 -10.3 -13.7 48 48 A G E +I 53 0B 3 -2,-0.3 154,-3.0 5,-0.2 2,-0.3 -0.850 23.7 134.0-135.0 170.7 -7.4 -9.4 -12.5 49 49 A G E > -I 52 0B 7 3,-1.9 3,-2.2 -2,-0.3 154,-0.2 -0.864 68.0 -2.0-178.3-154.7 -4.6 -6.9 -12.5 50 50 A I T 3 S+ 0 0 0 153,-0.4 101,-2.3 152,-0.4 102,-0.8 -0.356 131.6 18.9 -55.4 129.2 -2.3 -5.4 -9.9 51 51 A G T 3 S- 0 0 34 128,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.202 121.0 -85.0 92.7 -15.7 -3.1 -6.7 -6.5 52 52 A G E < -I 49 0B 26 -3,-2.2 -3,-1.9 100,-0.2 2,-0.3 -0.899 64.5 -30.5 122.2-150.5 -5.0 -9.8 -7.7 53 53 A F E -I 48 0B 136 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.818 35.3-164.8-117.7 154.2 -8.5 -10.7 -8.8 54 54 A I E -I 47 0B 26 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.952 26.5-117.4-130.1 153.1 -12.1 -9.6 -8.1 55 55 A K E +I 46 0B 125 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.765 38.4 177.2 -87.1 134.3 -15.4 -11.3 -8.9 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-1.9 -2,-0.4 2,-0.5 -0.823 32.0-116.6-132.4 166.0 -17.7 -9.4 -11.3 57 57 A R E -IJ 44 77B 43 20,-2.2 20,-3.0 -2,-0.3 2,-0.5 -0.924 29.7-146.1-103.0 127.7 -21.0 -9.8 -13.0 58 58 A Q E -IJ 43 76B 29 -15,-3.1 -15,-1.8 -2,-0.5 2,-0.4 -0.856 15.5-174.0 -97.1 129.3 -20.7 -9.9 -16.8 59 59 A Y E -IJ 42 75B 2 16,-2.8 16,-2.3 -2,-0.5 3,-0.3 -0.970 13.4-144.7-118.2 139.8 -23.5 -8.4 -18.8 60 60 A D E + 0 0 79 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.737 68.8 11.3-105.9 155.3 -23.6 -8.7 -22.6 61 61 A Q E S+ 0 0 130 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.858 75.7 165.5 52.1 46.9 -24.8 -6.3 -25.4 62 62 A I E - J 0 73B 20 11,-2.7 11,-2.1 -3,-0.3 2,-0.2 -0.830 36.4-127.9 -92.8 121.1 -25.2 -3.4 -23.0 63 63 A P E + J 0 72B 88 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.537 34.0 176.8 -67.5 134.8 -25.6 -0.0 -24.9 64 64 A V E -EJ 15 71B 5 7,-2.9 7,-2.6 -2,-0.2 2,-0.4 -0.995 20.2-151.2-141.5 135.2 -23.2 2.6 -23.5 65 65 A E E -EJ 14 70B 29 -51,-2.4 -51,-2.4 -2,-0.4 2,-0.6 -0.944 10.2-166.2-109.8 131.0 -22.6 6.2 -24.7 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.1 -2,-0.4 -53,-0.2 -0.958 74.6 -28.6-120.7 109.6 -19.1 7.6 -24.2 67 67 A X T 3 S- 0 0 47 -55,-2.5 -1,-0.1 -2,-0.6 -54,-0.1 0.861 128.4 -46.1 52.2 39.5 -18.8 11.3 -24.7 68 68 A G T 3 S+ 0 0 60 1,-0.2 2,-0.6 -56,-0.2 -1,-0.3 0.381 114.7 117.7 86.5 -3.8 -21.8 11.2 -27.2 69 69 A H E < - J 0 66B 71 -3,-2.1 -3,-3.0 0, 0.0 -1,-0.2 -0.883 61.6-132.5-100.7 123.0 -20.4 8.2 -29.1 70 70 A K E + J 0 65B 158 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.495 31.1 167.4 -76.9 136.8 -22.7 5.1 -29.0 71 71 A A E - J 0 64B 9 -7,-2.6 -7,-2.9 -2,-0.2 2,-0.3 -0.923 16.4-160.8-139.5 162.5 -21.2 1.7 -28.2 72 72 A I E + J 0 63B 74 -2,-0.3 2,-0.3 -9,-0.3 -11,-0.1 -0.923 38.1 87.3-150.5 123.3 -22.7 -1.7 -27.4 73 73 A G E - 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