==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 21-APR-13 4K9T . COMPND 2 MOLECULE: CYTOCHROME P450 3A4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.F.SEVRIOUKOVA,T.L..POULOS . 455 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20854.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 7.0 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 27 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 38.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.5 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 2 2 2 1 0 0 1 0 2 1 1 0 0 2 0 0 0 0 0 1 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 1 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 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 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 29 A S > 0 0 80 0, 0.0 3,-1.6 0, 0.0 49,-0.0 0.000 360.0 360.0 360.0 -20.2 26.2 -7.0 -15.5 2 30 A H T 3 + 0 0 42 1,-0.3 4,-0.2 2,-0.1 3,-0.1 0.374 360.0 65.2 -74.6 3.7 27.3 -6.3 -19.1 3 31 A G T 3> S+ 0 0 44 1,-0.1 4,-2.4 2,-0.1 -1,-0.3 0.489 73.2 94.0-100.8 -6.5 25.0 -8.9 -20.5 4 32 A L H <> S+ 0 0 35 -3,-1.6 4,-1.8 1,-0.2 6,-0.2 0.893 85.2 44.5 -56.4 -51.4 21.7 -7.4 -19.5 5 33 A F H 4>S+ 0 0 8 2,-0.2 5,-2.4 1,-0.2 4,-0.3 0.849 113.6 50.4 -68.4 -33.7 20.9 -5.5 -22.7 6 34 A K H >45S+ 0 0 142 -4,-0.2 3,-1.8 3,-0.2 -2,-0.2 0.973 112.4 48.6 -58.1 -55.7 21.8 -8.4 -25.0 7 35 A K H 3<5S+ 0 0 144 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.757 114.7 44.5 -55.4 -35.2 19.6 -10.7 -22.9 8 36 A L T 3<5S- 0 0 46 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.406 111.4-121.7 -88.7 -1.3 16.7 -8.1 -23.0 9 37 A G T < 5 + 0 0 68 -3,-1.8 -3,-0.2 -4,-0.3 -2,-0.1 0.716 62.7 144.6 63.5 24.5 17.3 -7.6 -26.8 10 38 A I < - 0 0 14 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.809 45.2-128.2 -93.9 131.3 17.9 -3.8 -26.4 11 39 A P + 0 0 58 0, 0.0 34,-2.3 0, 0.0 29,-0.1 -0.173 43.7 126.1 -73.4 168.7 20.5 -2.2 -28.7 12 40 A G - 0 0 21 32,-0.2 34,-0.1 27,-0.1 32,-0.0 -0.818 57.3 -51.2 158.9 168.6 23.4 -0.1 -27.6 13 41 A P - 0 0 20 0, 0.0 34,-0.1 0, 0.0 8,-0.0 -0.278 63.8-100.5 -63.8 145.0 27.2 0.6 -27.7 14 42 A T - 0 0 119 32,-0.1 2,-0.2 1,-0.1 32,-0.0 -0.544 37.6-136.8 -71.3 124.4 29.5 -2.4 -26.8 15 43 A P - 0 0 23 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.574 7.9-139.9 -80.1 142.4 30.8 -2.2 -23.2 16 44 A L B > -A 20 0A 90 4,-2.0 4,-1.9 -2,-0.2 33,-0.1 -0.647 41.0 -82.3 -89.9 156.4 34.4 -2.9 -22.3 17 45 A P T 4 S- 0 0 96 0, 0.0 2,-2.7 0, 0.0 -1,-0.1 -0.316 108.1 -4.0 -55.3 147.0 35.1 -4.8 -19.1 18 46 A F T 4 S+ 0 0 158 1,-0.2 32,-0.0 -3,-0.1 0, 0.0 -0.192 132.8 57.7 67.3 -49.1 35.1 -2.6 -15.9 19 47 A L T >4 S- 0 0 50 -2,-2.7 30,-1.4 1,-0.3 3,-1.3 0.831 76.5-170.5 -80.6 -33.2 34.6 0.7 -17.8 20 48 A G B 3< -AB 16 48A 3 -4,-1.9 -4,-2.0 1,-0.2 -1,-0.3 -0.665 69.9 -31.7 69.2-128.1 31.3 -0.1 -19.6 21 49 A N T > S+ 0 0 5 26,-3.2 3,-3.4 -2,-0.4 4,-0.3 0.423 100.8 117.2-103.5 2.8 30.9 2.8 -22.0 22 50 A I G X + 0 0 10 -3,-1.3 3,-2.5 25,-0.4 -1,-0.2 0.728 65.0 69.0 -51.3 -29.8 32.5 5.6 -20.0 23 51 A L G > S+ 0 0 106 1,-0.3 3,-1.3 -3,-0.2 -1,-0.3 0.784 89.4 67.4 -58.6 -22.1 35.2 6.2 -22.6 24 52 A S G X S+ 0 0 33 -3,-3.4 3,-0.8 1,-0.3 -1,-0.3 0.592 83.5 72.7 -71.9 -12.7 32.3 7.5 -24.8 25 53 A Y G X S+ 0 0 36 -3,-2.5 3,-0.8 -4,-0.3 -1,-0.3 0.426 74.3 85.0 -79.8 1.5 32.0 10.4 -22.4 26 54 A H G < S+ 0 0 177 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.764 89.2 48.1 -77.2 -24.2 35.2 11.9 -23.9 27 55 A K G <> S- 0 0 97 -3,-0.8 4,-0.5 1,-0.2 -1,-0.3 0.365 128.0-100.4 -87.2 1.5 33.3 13.5 -26.7 28 56 A G H <> - 0 0 7 -3,-0.8 4,-2.3 2,-0.1 -1,-0.2 0.111 27.6 -85.1 94.9 151.8 30.8 14.8 -24.0 29 57 A F H > S+ 0 0 55 410,-0.3 4,-2.2 -4,-0.2 5,-0.2 0.811 124.8 55.2 -55.4 -36.4 27.4 13.8 -22.8 30 58 A C H > S+ 0 0 11 410,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.956 110.6 40.2 -70.9 -52.3 25.7 15.7 -25.6 31 59 A M H X S+ 0 0 86 -4,-0.5 4,-2.9 2,-0.2 5,-0.2 0.896 115.5 53.8 -61.6 -41.7 27.5 14.2 -28.5 32 60 A F H X S+ 0 0 6 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.928 112.3 43.3 -58.6 -47.7 27.3 10.7 -26.9 33 61 A D H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.900 114.6 49.4 -67.8 -42.5 23.5 11.0 -26.5 34 62 A M H X S+ 0 0 46 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.951 111.8 48.2 -61.1 -49.7 22.9 12.5 -29.9 35 63 A E H X S+ 0 0 91 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.860 110.7 52.5 -61.4 -36.5 25.0 9.8 -31.6 36 64 A C H X S+ 0 0 5 -4,-1.9 4,-1.4 -5,-0.2 5,-0.3 0.893 110.0 46.2 -67.7 -43.3 23.1 7.0 -29.7 37 65 A H H >X S+ 0 0 25 -4,-2.1 4,-2.3 2,-0.2 3,-0.6 0.967 111.5 54.1 -60.6 -50.4 19.7 8.2 -30.7 38 66 A K H 3< S+ 0 0 168 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.906 119.9 29.0 -48.7 -55.7 20.7 8.6 -34.3 39 67 A K H 3< S+ 0 0 136 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.429 127.5 38.5 -97.3 0.9 22.0 5.0 -34.7 40 68 A Y H << S- 0 0 65 -4,-1.4 3,-0.5 -3,-0.6 2,-0.3 0.542 91.0-149.3-120.5 -12.6 19.9 3.1 -32.2 41 69 A G < - 0 0 32 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.1 -0.621 60.0 -3.7 84.9-136.4 16.4 4.7 -32.6 42 70 A K S S+ 0 0 110 -2,-0.3 15,-1.6 1,-0.1 16,-0.4 0.616 126.8 18.3 -76.3 -15.1 13.8 5.1 -29.9 43 71 A V E + C 0 56A 23 -3,-0.5 2,-0.3 13,-0.2 13,-0.2 -0.987 61.7 162.8-159.5 138.4 15.5 3.2 -27.1 44 72 A W E - C 0 55A 0 11,-1.7 11,-2.9 -2,-0.3 2,-0.4 -0.977 22.8-135.2-158.4 163.5 19.0 2.0 -26.1 45 73 A G E + C 0 54A 2 -34,-2.3 2,-0.3 -2,-0.3 9,-0.2 -0.956 21.9 169.7-125.6 143.8 21.1 0.8 -23.2 46 74 A F E - C 0 53A 0 7,-3.1 7,-3.9 -2,-0.4 2,-0.5 -0.924 28.1-116.8-144.5 170.0 24.5 1.6 -22.0 47 75 A Y E - C 0 52A 6 -2,-0.3 -26,-3.2 5,-0.2 2,-1.3 -0.948 5.8-162.4-120.3 119.6 26.8 1.1 -18.9 48 76 A D E > S-BC 20 51A 5 3,-2.9 3,-1.6 -2,-0.5 2,-0.7 -0.773 84.2 -54.2 -91.0 83.8 28.1 3.7 -16.6 49 77 A G T 3 S- 0 0 0 -30,-1.4 148,-0.2 -2,-1.3 -28,-0.1 -0.714 123.0 -20.9 77.9-113.0 30.8 1.3 -15.3 50 78 A Q T 3 S+ 0 0 92 -2,-0.7 -1,-0.3 146,-0.5 -30,-0.1 0.491 116.6 106.9-102.8 -4.5 28.7 -1.6 -14.2 51 79 A Q E < -C 48 0A 65 -3,-1.6 -3,-2.9 145,-0.2 2,-0.4 -0.640 66.4-138.3 -80.0 117.2 25.5 0.4 -13.9 52 80 A P E -C 47 0A 18 0, 0.0 301,-2.2 0, 0.0 2,-0.4 -0.591 19.7-169.6 -72.5 127.3 23.0 -0.3 -16.7 53 81 A V E -Cd 46 353A 0 -7,-3.9 -7,-3.1 -2,-0.4 2,-0.6 -0.985 5.8-157.8-119.6 133.2 21.4 2.9 -18.1 54 82 A L E -Cd 45 354A 3 299,-3.1 301,-2.5 -2,-0.4 2,-0.4 -0.955 6.7-151.9-116.9 115.4 18.4 2.7 -20.4 55 83 A A E -Cd 44 355A 0 -11,-2.9 -11,-1.7 -2,-0.6 2,-0.3 -0.693 13.7-172.2 -87.8 134.9 17.6 5.6 -22.6 56 84 A I E +C 43 0A 0 299,-1.7 -13,-0.2 -2,-0.4 -14,-0.1 -0.962 21.1 170.6-129.2 145.9 14.1 6.3 -23.8 57 85 A T + 0 0 2 -15,-1.6 -14,-0.1 -2,-0.3 -1,-0.1 0.362 42.7 115.4-134.8 -0.3 12.6 8.8 -26.3 58 86 A D > - 0 0 40 -16,-0.4 4,-3.1 1,-0.1 5,-0.2 -0.681 61.2-141.4 -74.7 123.7 8.9 7.7 -26.7 59 87 A P H > S+ 0 0 22 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.741 100.8 46.5 -59.3 -29.5 6.7 10.6 -25.3 60 88 A D H > S+ 0 0 92 2,-0.2 4,-1.7 3,-0.1 5,-0.1 0.885 113.0 47.0 -77.8 -43.0 4.3 8.1 -23.8 61 89 A M H > S+ 0 0 16 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.914 112.9 51.1 -65.4 -44.4 6.9 5.9 -22.2 62 90 A I H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.4 0.937 109.4 50.3 -54.6 -50.8 8.5 9.1 -20.9 63 91 A K H X>S+ 0 0 67 -4,-1.6 5,-1.9 1,-0.2 4,-1.4 0.794 109.3 52.3 -59.6 -29.8 5.1 10.2 -19.5 64 92 A T H <>S+ 0 0 22 -4,-1.7 5,-2.9 3,-0.2 -1,-0.2 0.898 114.5 41.7 -73.7 -40.2 4.8 6.8 -17.8 65 93 A V H <5S+ 0 0 0 -4,-2.3 9,-0.2 3,-0.2 -2,-0.2 0.968 125.8 31.2 -68.4 -56.6 8.3 7.1 -16.1 66 94 A L H <5S+ 0 0 0 -4,-2.7 334,-0.4 -5,-0.1 -3,-0.2 0.816 135.7 18.6 -76.1 -35.0 8.1 10.7 -15.1 67 95 A V T ><5S+ 0 0 46 -4,-1.4 3,-0.6 -5,-0.4 4,-0.3 0.882 123.6 35.6-104.4 -58.7 4.3 11.1 -14.4 68 96 A K T 3 XS+ 0 0 78 -5,-2.9 5,-2.5 1,-0.2 4,-1.8 -0.015 85.3 114.5-102.5 29.7 4.7 5.4 -12.1 70 98 A C T <45S+ 0 0 0 -3,-0.6 3,-0.4 3,-0.2 -1,-0.2 0.991 80.5 40.0 -56.1 -66.8 6.8 8.1 -10.3 71 99 A Y T 45S+ 0 0 111 -4,-0.3 -1,-0.2 -3,-0.3 4,-0.1 0.693 123.9 38.6 -56.8 -28.5 5.7 7.2 -6.7 72 100 A S T 45S- 0 0 42 -4,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.650 136.6 -4.2-104.1 -20.9 5.6 3.5 -7.2 73 101 A V T <5S+ 0 0 0 -4,-1.8 265,-3.0 -3,-0.4 2,-0.8 0.564 126.7 44.9-138.1 -53.5 8.7 2.7 -9.4 74 102 A F S - 0 0 13 -2,-0.3 3,-1.6 128,-0.2 4,-0.1 0.562 12.2-174.7-115.7 -14.9 27.1 12.9 -0.2 84 112 A G G > S- 0 0 19 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 -0.258 72.1 -6.7 61.1-138.8 27.2 12.7 3.6 85 113 A F G > S+ 0 0 40 1,-0.3 3,-2.5 2,-0.2 -1,-0.3 0.755 121.0 81.2 -59.7 -26.2 24.4 14.7 5.4 86 114 A M G X + 0 0 0 -3,-1.6 3,-1.6 1,-0.3 -1,-0.3 0.524 65.4 93.6 -62.0 -0.1 23.4 15.9 1.9 87 115 A K G < S+ 0 0 133 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.777 85.8 48.9 -55.8 -27.4 21.7 12.5 1.8 88 116 A S G < S+ 0 0 3 -3,-2.5 2,-0.3 5,-0.1 -1,-0.3 0.163 78.6 121.5-106.7 12.9 18.7 14.4 3.1 89 117 A A S X> S- 0 0 0 -3,-1.6 3,-2.9 168,-0.1 4,-2.7 -0.640 75.9-117.9 -69.1 136.4 18.7 17.3 0.6 90 118 A I T 34 S+ 0 0 8 -2,-0.3 -1,-0.1 1,-0.3 12,-0.1 0.858 114.7 54.2 -43.3 -45.2 15.3 17.2 -1.2 91 119 A S T 34 S+ 0 0 44 1,-0.2 -1,-0.3 167,-0.1 -14,-0.1 0.607 118.5 32.4 -64.0 -19.5 17.2 16.6 -4.5 92 120 A I T <4 S+ 0 0 45 -3,-2.9 -2,-0.2 -6,-0.2 -1,-0.2 0.667 94.4 102.2-118.3 -27.2 19.0 13.6 -3.2 93 121 A A < - 0 0 3 -4,-2.7 2,-0.3 -7,-0.1 -16,-0.3 -0.064 59.8-137.5 -57.3 161.4 16.6 12.0 -0.7 94 122 A E >> - 0 0 90 -7,-0.1 3,-1.3 -18,-0.1 4,-1.2 -0.887 44.2 -31.3-129.4 151.0 14.5 8.9 -1.6 95 123 A D H 3> S+ 0 0 55 -2,-0.3 4,-2.3 1,-0.3 5,-0.1 -0.118 125.7 2.0 53.5-117.5 11.0 7.6 -1.2 96 124 A E H 3> S+ 0 0 130 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.818 130.9 58.1 -75.2 -32.0 9.2 8.8 2.0 97 125 A E H <> S+ 0 0 56 -3,-1.3 4,-1.7 1,-0.2 -2,-0.2 0.962 113.5 41.1 -58.5 -49.2 12.1 10.9 3.1 98 126 A W H X S+ 0 0 1 -4,-1.2 4,-2.5 2,-0.2 5,-0.2 0.922 110.0 56.1 -60.5 -49.8 11.7 12.8 -0.2 99 127 A K H X S+ 0 0 62 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.868 108.1 49.4 -57.2 -41.3 7.9 12.9 -0.3 100 128 A R H X S+ 0 0 78 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.955 111.8 47.5 -58.9 -53.8 7.8 14.6 3.1 101 129 A L H X S+ 0 0 0 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.829 112.3 50.3 -61.7 -33.4 10.5 17.3 2.1 102 130 A R H X S+ 0 0 39 -4,-2.5 4,-1.2 2,-0.2 -1,-0.2 0.923 113.1 44.6 -68.1 -46.4 8.6 18.0 -1.2 103 131 A S H < S+ 0 0 86 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.889 114.4 51.9 -64.0 -40.9 5.3 18.4 0.6 104 132 A L H < S+ 0 0 47 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.819 116.5 37.2 -64.5 -37.1 7.0 20.5 3.2 105 133 A L H >< S+ 0 0 2 -4,-1.7 3,-1.6 -5,-0.2 4,-0.4 0.461 90.0 95.8-101.8 -3.4 8.7 22.9 0.7 106 134 A S G >< S+ 0 0 63 -4,-1.2 3,-1.7 1,-0.2 -1,-0.2 0.946 79.1 57.3 -40.3 -61.8 5.8 23.0 -1.7 107 135 A P G > S+ 0 0 62 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.463 85.1 82.7 -64.2 -1.2 4.4 26.2 -0.2 108 136 A T G < S+ 0 0 4 -3,-1.6 -2,-0.2 1,-0.2 131,-0.1 0.837 95.6 41.4 -68.1 -32.7 7.7 28.1 -0.9 109 137 A F G < S+ 0 0 19 -3,-1.7 -1,-0.2 -4,-0.4 297,-0.1 -0.064 77.4 140.8-115.7 34.0 6.8 28.9 -4.5 110 138 A T <> - 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