==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER VIRAL PROTEIN 22-MAY-12 4FAE . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.WANG,T.G.DEWDNEY,Z.LIU,S.J.REITER,J.S.BRUNZELLE,I.A.KOVARI . 205 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10078.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 143 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 35.1 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 . 5 2.4 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 . 34 16.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.4 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 1 0 0 1 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 4 1 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 1 1 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 89 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 164.4 21.5 14.6 -6.4 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.948 360.0-157.7-116.3 101.2 19.6 13.8 -9.6 3 3 A I E -A 197 0A 37 194,-2.8 194,-2.8 -2,-0.6 2,-0.1 -0.769 4.6-158.2 -88.7 117.4 20.7 10.2 -10.4 4 4 A T - 0 0 73 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.338 17.6-131.9 -77.6 171.0 20.3 9.0 -14.0 5 5 A L + 0 0 1 190,-0.3 186,-0.2 1,-0.2 185,-0.1 -0.013 68.3 120.2-125.4 26.2 20.2 5.2 -14.5 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.669 93.1 23.0 -62.3 -16.5 22.6 4.7 -17.3 7 7 A Q S S- 0 0 145 -3,-0.2 -1,-0.0 180,-0.0 0, 0.0 -0.958 111.4 -70.9-137.2 163.9 24.1 2.6 -14.6 8 8 A R - 0 0 97 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.269 49.1-124.3 -46.4 127.4 22.9 0.8 -11.4 9 9 A P + 0 0 5 0, 0.0 15,-3.7 0, 0.0 2,-0.5 -0.621 45.0 170.9 -81.6 86.2 22.1 3.5 -8.8 10 10 A I E -D 23 0B 56 -2,-1.7 13,-0.3 13,-0.3 2,-0.2 -0.863 9.3-177.3-100.6 130.7 24.4 2.3 -6.1 11 11 A V E -D 22 0B 16 11,-3.2 11,-2.4 -2,-0.5 2,-0.3 -0.736 30.1-103.3-116.2 168.4 25.0 4.3 -3.0 12 12 A T E -D 21 0B 73 -2,-0.2 55,-1.5 9,-0.2 2,-0.4 -0.744 35.8-171.1 -89.7 137.4 27.2 3.7 0.1 13 13 A I E -DE 20 66B 2 7,-3.7 7,-4.0 -2,-0.3 2,-0.6 -0.990 16.2-146.4-129.5 141.6 25.6 2.6 3.4 14 14 A K E +DE 19 65B 93 51,-2.3 51,-2.3 -2,-0.4 2,-0.3 -0.955 31.0 157.8-106.2 117.4 27.0 2.3 6.9 15 15 A I E > -D 18 0B 1 3,-2.2 3,-1.1 -2,-0.6 22,-0.4 -0.977 68.4 -3.9-144.0 126.9 25.5 -0.6 8.8 16 16 A G T 3 S- 0 0 36 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.812 126.8 -61.7 59.7 34.1 27.1 -2.4 11.8 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.759 114.3 113.6 62.3 24.1 30.2 -0.2 11.4 18 18 A Q E < -D 15 0B 77 -3,-1.1 -3,-2.2 19,-0.1 2,-0.5 -0.995 67.3-129.8-118.5 134.2 30.9 -1.7 7.9 19 19 A L E +D 14 0B 135 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.715 37.8 173.0 -73.6 125.2 30.7 0.4 4.8 20 20 A K E -D 13 0B 31 -7,-4.0 -7,-3.7 -2,-0.5 2,-0.4 -0.838 23.3-136.4-123.6 167.3 28.5 -1.4 2.3 21 21 A E E +D 12 0B 133 -2,-0.3 2,-0.3 -9,-0.3 -9,-0.2 -0.968 23.6 173.1-126.9 146.4 27.1 -0.5 -1.0 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-3.2 -2,-0.4 2,-0.5 -0.992 33.0-107.3-152.0 155.7 23.6 -1.0 -2.3 23 23 A L E -Df 10 84B 2 60,-2.4 62,-2.1 -2,-0.3 2,-0.7 -0.717 30.0-124.3 -94.5 119.9 21.4 -0.2 -5.2 24 24 A L E - f 0 85B 0 -15,-3.7 2,-0.6 -2,-0.5 62,-0.1 -0.586 40.7-168.8 -60.0 109.8 18.6 2.4 -4.7 25 25 A N > - 0 0 0 60,-2.9 3,-1.7 -2,-0.7 62,-0.2 -0.810 29.3-179.5-123.8 102.8 15.8 0.1 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.587 83.9 63.0 -72.2 -10.4 12.3 1.4 -6.5 27 27 A G T 3 S+ 0 0 2 176,-0.2 178,-2.9 81,-0.1 2,-0.5 0.282 91.0 79.4-100.9 9.1 11.1 -2.0 -7.5 28 28 A A B < -l 205 0C 0 -3,-1.7 59,-2.1 176,-0.2 178,-0.2 -0.966 61.8-158.7-119.7 126.6 11.7 -3.4 -4.1 29 29 A D S S+ 0 0 11 176,-2.6 59,-1.7 -2,-0.5 2,-0.2 0.894 78.2 36.0 -57.4 -37.3 9.4 -2.9 -1.1 30 30 A D S S- 0 0 20 56,-0.2 2,-0.4 57,-0.2 45,-0.1 -0.725 82.3-105.0-126.0 166.1 12.2 -3.7 1.3 31 31 A T - 0 0 1 43,-0.5 45,-2.7 -2,-0.2 2,-0.4 -0.739 40.1-176.1 -89.2 127.8 15.9 -3.3 2.1 32 32 A V E +gH 76 84B 1 52,-2.9 52,-2.7 -2,-0.4 2,-0.3 -0.975 6.8 177.9-136.9 121.4 17.7 -6.6 1.6 33 33 A L E -g 77 0B 1 43,-3.2 45,-2.1 -2,-0.4 3,-0.2 -0.859 27.8-138.4-120.4 156.4 21.4 -7.4 2.2 34 34 A E S S- 0 0 103 1,-0.3 2,-0.4 -2,-0.3 -1,-0.1 0.953 86.8 -1.6 -76.6 -60.1 23.4 -10.6 1.9 35 35 A E + 0 0 150 42,-0.0 2,-0.3 2,-0.0 -1,-0.3 -0.996 69.3 170.0-135.7 134.9 25.6 -10.4 5.1 36 36 A V - 0 0 25 -2,-0.4 2,-1.7 -3,-0.2 -20,-0.1 -0.991 42.5-111.5-137.6 151.2 25.6 -7.7 7.7 37 37 A N + 0 0 92 -22,-0.4 -19,-0.1 -2,-0.3 -2,-0.0 -0.580 60.1 143.4 -78.7 76.5 27.2 -7.3 11.1 38 38 A L - 0 0 25 -2,-1.7 -2,-0.1 1,-0.1 24,-0.0 -0.969 30.4-168.4-121.4 109.9 23.9 -7.3 13.1 39 39 A P + 0 0 131 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.713 53.2 78.9 -73.5 -27.2 24.3 -9.2 16.5 40 40 A G S S- 0 0 45 1,-0.2 -2,-0.1 0, 0.0 0, 0.0 -0.048 86.3 -74.1 -86.3-178.7 20.7 -9.6 17.7 41 41 A R - 0 0 231 1,-0.0 2,-0.3 18,-0.0 -1,-0.2 -0.236 45.1-164.5 -65.6 162.2 17.8 -11.9 17.1 42 42 A W - 0 0 99 17,-0.1 17,-0.2 0, 0.0 15,-0.0 -0.921 16.3-116.1-141.5 161.7 15.7 -11.5 13.9 43 43 A K E -I 58 0B 141 15,-2.5 15,-3.1 -2,-0.3 2,-0.2 -0.879 30.8-106.6-107.4 140.8 12.3 -12.7 12.8 44 44 A P E +I 57 0B 72 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.415 43.4 178.2 -52.8 126.6 11.6 -15.1 9.8 45 45 A K E -I 56 0B 38 11,-2.1 11,-3.4 -2,-0.2 2,-0.4 -0.997 22.5-142.9-142.0 133.7 10.1 -13.2 6.8 46 46 A L E -I 55 0B 102 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.804 22.1-175.7 -93.9 134.0 9.1 -14.4 3.4 47 47 A I E -I 54 0B 2 7,-2.5 7,-1.5 -2,-0.4 2,-0.4 -0.876 17.3-131.7-123.6 157.9 9.7 -12.2 0.4 48 48 A G E +IJ 53 206B 6 158,-3.6 158,-3.5 -2,-0.3 5,-0.2 -0.945 28.4 162.5-111.8 140.2 8.8 -12.4 -3.2 49 49 A G - 0 0 5 3,-2.1 156,-0.1 -2,-0.4 102,-0.1 -0.464 55.3 -74.9-130.1-159.6 11.2 -11.9 -6.2 50 50 A I S S+ 0 0 6 152,-0.4 101,-0.2 100,-0.4 3,-0.1 0.824 123.7 35.7 -78.5 -28.7 11.0 -12.8 -9.9 51 51 A G S S- 0 0 36 99,-2.2 2,-0.3 1,-0.2 100,-0.2 0.426 124.1 -60.2-105.3 -0.1 11.8 -16.6 -9.6 52 52 A G - 0 0 25 98,-0.5 -3,-2.1 -3,-0.1 2,-0.4 -0.993 69.8 -48.4 151.9-158.6 10.1 -17.6 -6.4 53 53 A F E -I 48 0B 171 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.928 38.8-163.4-124.1 136.5 10.1 -16.9 -2.7 54 54 A V E -I 47 0B 21 -7,-1.5 -7,-2.5 -2,-0.4 2,-0.4 -0.949 18.6-131.0-114.9 145.3 12.9 -16.7 -0.3 55 55 A K E -I 46 0B 149 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.773 36.2-177.4 -91.1 130.1 12.9 -16.8 3.5 56 56 A V E -I 45 0B 4 -11,-3.4 -11,-2.1 -2,-0.4 2,-0.7 -0.801 31.1-102.8-127.4 167.4 15.0 -13.9 5.0 57 57 A R E -IK 44 77B 124 20,-2.7 20,-1.7 -2,-0.3 2,-0.7 -0.821 31.9-152.8 -95.2 116.3 16.1 -12.5 8.3 58 58 A Q E -IK 43 76B 45 -15,-3.1 -15,-2.5 -2,-0.7 2,-0.5 -0.766 13.2-177.3 -97.7 111.0 14.1 -9.5 9.5 59 59 A Y E - K 0 75B 25 16,-2.4 16,-2.3 -2,-0.7 3,-0.4 -0.931 17.1-147.3-104.4 127.6 16.0 -7.1 11.8 60 60 A D E + 0 0 93 -2,-0.5 14,-0.2 14,-0.2 13,-0.0 -0.665 65.5 7.6-100.7 149.7 13.8 -4.2 13.0 61 61 A Q E S+ 0 0 158 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.831 77.7 175.7 59.3 35.7 14.7 -0.6 13.8 62 62 A V E - K 0 73B 13 11,-2.1 11,-1.8 -3,-0.4 2,-0.5 -0.586 31.1-127.0 -75.1 130.8 18.3 -0.8 12.5 63 63 A P E + K 0 72B 91 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.682 40.5 171.0 -78.0 123.0 20.3 2.4 12.6 64 64 A I E - K 0 71B 3 7,-3.1 7,-4.5 -2,-0.5 2,-0.6 -0.987 29.3-142.6-139.2 142.6 21.7 2.9 9.1 65 65 A E E +EK 14 70B 83 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.4 -0.935 21.7 178.8-109.5 115.9 23.6 5.7 7.2 66 66 A I E > -EK 13 69B 0 3,-2.4 3,-3.3 -2,-0.6 -53,-0.2 -0.967 66.4 -30.1-118.4 134.1 22.7 6.3 3.6 67 67 A C T 3 S- 0 0 57 -55,-1.5 -1,-0.1 -2,-0.4 3,-0.1 0.750 130.2 -37.7 25.6 53.3 24.2 9.0 1.4 68 68 A G T 3 S+ 0 0 84 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.332 117.1 102.6 96.6 -8.0 24.7 11.3 4.4 69 69 A H E < - K 0 66B 81 -3,-3.3 -3,-2.4 2,-0.0 2,-0.6 -0.902 63.4-137.8-111.8 136.4 21.6 10.6 6.5 70 70 A K E - 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