==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 24-AUG-11 3TJS . COMPND 2 MOLECULE: CYTOCHROME P450 3A4; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.F.SEVRIOUKOVA,T.L.POULOS . 449 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20515.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 314 69.9 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 . 30 6.7 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 . 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 . 24 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 184 41.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 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 4 0 0 3 0 0 1 1 1 1 0 0 0 2 1 0 0 0 0 0 0 0 0 1 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 . 3 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 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 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 89 0, 0.0 3,-1.8 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 -53.9 12.7 7.1 -14.7 2 30 A H T 3 + 0 0 42 1,-0.3 4,-0.2 2,-0.1 45,-0.0 0.350 360.0 58.9 -69.0 3.5 11.5 6.1 -18.1 3 31 A G T 3> S+ 0 0 35 2,-0.1 4,-2.5 1,-0.1 -1,-0.3 0.344 76.2 99.6-109.5 5.0 13.7 8.6 -19.9 4 32 A L H <> S+ 0 0 39 -3,-1.8 4,-1.3 2,-0.2 5,-0.1 0.912 84.1 41.4 -61.2 -50.4 16.9 7.2 -18.6 5 33 A F H >>S+ 0 0 9 -4,-0.2 5,-2.6 2,-0.2 4,-0.8 0.875 111.9 56.5 -67.0 -41.1 17.9 5.1 -21.7 6 34 A K H >45S+ 0 0 174 1,-0.2 3,-1.2 -4,-0.2 -1,-0.2 0.958 108.5 50.0 -45.2 -52.1 16.8 7.9 -24.0 7 35 A K H 3<5S+ 0 0 177 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.731 110.9 46.4 -63.9 -32.8 19.3 10.1 -22.1 8 36 A L H 3<5S- 0 0 57 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.480 113.1-113.8 -84.7 -8.7 22.2 7.7 -22.3 9 37 A G T <<5 + 0 0 64 -3,-1.2 -3,-0.2 -4,-0.8 -2,-0.1 0.818 66.5 148.1 72.2 35.5 21.7 7.1 -26.0 10 38 A I < - 0 0 18 -5,-2.6 -1,-0.3 -6,-0.1 -2,-0.1 -0.889 40.6-137.1-104.9 121.0 20.8 3.4 -25.4 11 39 A P + 0 0 63 0, 0.0 34,-2.1 0, 0.0 29,-0.1 -0.341 41.4 126.2 -71.5 159.4 18.2 1.9 -27.8 12 40 A G - 0 0 25 32,-0.2 34,-0.1 27,-0.1 2,-0.0 -0.856 60.4 -53.3 165.2 172.4 15.3 -0.3 -26.7 13 41 A P - 0 0 18 0, 0.0 34,-0.2 0, 0.0 8,-0.0 -0.288 62.6-103.3 -72.3 140.6 11.6 -0.8 -26.8 14 42 A T - 0 0 120 1,-0.1 2,-0.3 32,-0.1 -12,-0.0 -0.467 38.2-128.5 -72.4 135.5 9.5 2.2 -25.8 15 43 A P - 0 0 31 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 -0.636 8.4-133.3 -84.9 143.9 8.0 1.9 -22.2 16 44 A L B > -A 20 0A 85 4,-2.3 4,-2.0 -2,-0.3 6,-0.1 -0.621 44.3 -85.7 -83.7 146.7 4.4 2.3 -21.3 17 45 A P T 4 S- 0 0 98 0, 0.0 2,-2.7 0, 0.0 -1,-0.1 -0.356 106.1 -11.4 -51.5 131.7 3.7 4.5 -18.2 18 46 A F T 4 S+ 0 0 140 1,-0.2 -2,-0.0 31,-0.1 0, 0.0 -0.292 132.7 64.0 73.2 -54.6 3.9 2.3 -15.0 19 47 A L T >4 S- 0 0 55 -2,-2.7 3,-1.6 1,-0.2 30,-1.2 0.708 78.8-172.2 -69.6 -23.0 3.9 -1.0 -16.9 20 48 A G B 3< -AB 16 48A 3 -4,-2.0 -4,-2.3 1,-0.2 3,-0.3 -0.441 67.4 -30.5 59.0-129.7 7.3 -0.4 -18.6 21 49 A N T > S+ 0 0 7 26,-3.7 3,-2.2 -6,-0.2 4,-0.3 0.238 102.2 120.8-101.2 14.3 8.0 -3.1 -21.1 22 50 A I G X + 0 0 12 -3,-1.6 3,-1.7 25,-0.4 -1,-0.2 0.778 63.7 62.5 -53.4 -36.5 6.1 -5.7 -19.1 23 51 A L G > S+ 0 0 103 -3,-0.3 3,-1.8 1,-0.3 -1,-0.3 0.774 88.9 70.2 -63.8 -23.7 3.6 -6.6 -21.9 24 52 A S G X S+ 0 0 45 -3,-2.2 3,-0.9 1,-0.3 -1,-0.3 0.679 82.5 75.7 -67.4 -12.9 6.4 -7.8 -24.2 25 53 A Y G X + 0 0 31 -3,-1.7 3,-2.4 -4,-0.3 -1,-0.3 0.515 64.1 96.2 -76.3 -6.2 6.7 -10.7 -21.8 26 54 A H G < S+ 0 0 149 -3,-1.8 -1,-0.2 1,-0.3 -2,-0.1 0.744 89.7 44.1 -53.6 -24.0 3.5 -12.3 -23.3 27 55 A K G < S- 0 0 115 -3,-0.9 4,-0.4 1,-0.3 -1,-0.3 0.225 126.2 -93.8-109.6 7.0 5.7 -14.4 -25.5 28 56 A G <> - 0 0 6 -3,-2.4 4,-1.9 407,-0.2 -1,-0.3 0.157 32.1 -85.7 93.6 152.3 8.2 -15.3 -22.8 29 57 A F H > S+ 0 0 62 1,-0.2 4,-2.1 407,-0.2 5,-0.2 0.788 120.6 57.6 -53.5 -41.9 11.5 -13.9 -21.6 30 58 A C H > S+ 0 0 16 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.931 109.0 41.1 -66.8 -47.9 13.5 -15.8 -24.2 31 59 A M H > S+ 0 0 77 -4,-0.4 4,-3.3 2,-0.2 5,-0.2 0.886 111.5 56.4 -67.2 -44.8 11.9 -14.5 -27.2 32 60 A F H X S+ 0 0 6 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.928 112.8 42.7 -49.0 -53.4 11.7 -10.9 -25.9 33 61 A D H X S+ 0 0 2 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.851 113.5 52.4 -66.1 -36.6 15.5 -11.0 -25.4 34 62 A M H X S+ 0 0 42 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.949 112.1 44.7 -68.1 -41.5 16.0 -12.7 -28.7 35 63 A E H X S+ 0 0 96 -4,-3.3 4,-2.9 2,-0.2 5,-0.2 0.899 112.8 50.6 -65.2 -44.3 14.0 -10.0 -30.5 36 64 A C H X S+ 0 0 4 -4,-2.3 4,-2.5 -5,-0.2 5,-0.3 0.840 109.6 51.6 -63.6 -36.8 15.7 -7.2 -28.7 37 65 A H H X S+ 0 0 17 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.971 113.5 43.8 -63.6 -52.1 19.1 -8.6 -29.5 38 66 A K H < S+ 0 0 167 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.905 121.2 40.8 -57.4 -46.9 18.1 -8.8 -33.3 39 67 A K H < S+ 0 0 139 -4,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.843 127.5 25.4 -72.7 -38.8 16.5 -5.3 -33.3 40 68 A Y H < S- 0 0 58 -4,-2.5 3,-0.5 1,-0.3 2,-0.3 0.569 90.6-141.8-113.0 -11.5 19.0 -3.3 -31.2 41 69 A G < - 0 0 30 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.652 62.0 -8.1 92.1-142.7 22.4 -5.0 -31.3 42 70 A K S S+ 0 0 120 -2,-0.3 15,-1.9 1,-0.1 16,-0.4 0.710 126.8 26.5 -77.1 -23.1 25.0 -5.4 -28.6 43 71 A V E + C 0 56A 10 -3,-0.5 2,-0.3 13,-0.2 13,-0.2 -0.998 64.5 161.8-142.4 138.8 23.4 -3.3 -25.8 44 72 A W E - C 0 55A 0 11,-1.8 11,-2.3 -2,-0.3 2,-0.3 -0.981 21.8-140.9-155.5 161.8 19.8 -2.3 -25.1 45 73 A G E + C 0 54A 3 -34,-2.1 2,-0.3 -2,-0.3 9,-0.2 -0.930 21.7 162.2-126.4 148.5 17.6 -1.0 -22.3 46 74 A F E - C 0 53A 0 7,-2.0 7,-3.7 -2,-0.3 2,-0.5 -0.954 31.9-114.1-156.8 171.6 14.0 -1.8 -21.2 47 75 A Y E - C 0 52A 6 -2,-0.3 -26,-3.7 5,-0.2 2,-1.1 -0.957 5.7-159.0-125.1 116.1 11.9 -1.3 -18.1 48 76 A D E > S-BC 20 51A 8 3,-2.9 3,-3.0 -2,-0.5 2,-0.4 -0.837 84.2 -51.7 -81.5 97.4 10.5 -4.0 -15.7 49 77 A G T 3 S- 0 0 0 -30,-1.2 142,-0.2 -2,-1.1 -28,-0.1 -0.528 123.3 -24.5 65.5-121.2 7.8 -1.8 -14.4 50 78 A Q T 3 S+ 0 0 86 140,-0.6 -1,-0.3 -2,-0.4 141,-0.1 0.349 117.0 109.3-102.0 6.1 9.8 1.3 -13.4 51 79 A Q E < -C 48 0A 59 -3,-3.0 -3,-2.9 139,-0.3 2,-0.4 -0.729 65.3-137.9 -90.4 117.2 12.9 -0.7 -13.0 52 80 A P E -C 47 0A 17 0, 0.0 297,-2.4 0, 0.0 2,-0.5 -0.555 18.2-167.5 -77.5 133.1 15.5 -0.1 -15.7 53 81 A V E -Cd 46 349A 0 -7,-3.7 -7,-2.0 -2,-0.4 2,-0.7 -0.947 8.4-159.8-122.3 127.2 17.3 -3.0 -17.1 54 82 A L E -Cd 45 350A 2 295,-3.3 297,-3.1 -2,-0.5 2,-0.3 -0.938 10.8-157.4-107.8 110.5 20.4 -2.8 -19.3 55 83 A A E -Cd 44 351A 0 -11,-2.3 -11,-1.8 -2,-0.7 2,-0.4 -0.656 11.3-169.9 -80.4 134.2 21.0 -5.9 -21.3 56 84 A I E +C 43 0A 0 295,-2.5 -13,-0.2 -2,-0.3 -14,-0.1 -0.995 21.4 171.7-132.0 143.3 24.6 -6.5 -22.5 57 85 A T + 0 0 7 -15,-1.9 -14,-0.1 -2,-0.4 -1,-0.1 0.331 44.5 111.5-127.8 -0.4 26.0 -9.0 -25.0 58 86 A D >> - 0 0 60 -16,-0.4 4,-2.3 1,-0.2 3,-0.5 -0.690 63.3-139.9 -87.3 119.0 29.7 -8.0 -25.5 59 87 A P H 3> S+ 0 0 17 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.855 100.6 51.7 -42.1 -45.2 32.0 -10.6 -24.0 60 88 A D H 3> S+ 0 0 89 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.905 110.4 47.4 -63.1 -44.4 34.4 -7.9 -22.6 61 89 A M H <> S+ 0 0 3 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.919 109.8 53.6 -65.8 -42.0 31.6 -6.0 -20.9 62 90 A I H X S+ 0 0 0 -4,-2.3 4,-3.6 1,-0.2 5,-0.4 0.947 107.7 50.0 -57.0 -51.5 30.2 -9.3 -19.4 63 91 A K H X>S+ 0 0 75 -4,-2.4 4,-3.2 1,-0.2 5,-1.2 0.923 108.7 53.8 -52.0 -45.8 33.5 -10.2 -17.9 64 92 A T H <>S+ 0 0 11 -4,-2.0 5,-1.7 3,-0.2 -1,-0.2 0.905 116.0 38.1 -60.5 -41.5 33.8 -6.7 -16.4 65 93 A V H <5S+ 0 0 0 -4,-2.1 -2,-0.2 3,-0.1 -1,-0.2 0.932 125.0 36.3 -77.2 -40.9 30.4 -7.0 -14.7 66 94 A L H <5S+ 0 0 0 -4,-3.6 330,-0.4 -5,-0.2 -3,-0.2 0.852 136.4 10.7 -78.9 -33.0 30.5 -10.7 -13.7 67 95 A V T ><5S+ 0 0 46 -4,-3.2 3,-1.5 -5,-0.4 4,-0.4 0.850 121.7 41.5-109.9 -71.0 34.3 -10.8 -12.8 68 96 A K T 3 XS+ 0 0 68 -5,-1.7 5,-3.1 -6,-0.3 4,-1.4 -0.088 84.3 114.0-131.0 28.3 33.9 -5.4 -10.7 70 98 A C T <45S+ 0 0 0 -3,-1.5 -2,-0.1 3,-0.2 -1,-0.1 0.965 85.7 35.5 -60.6 -54.9 31.9 -8.0 -8.9 71 99 A Y T 45S+ 0 0 131 -4,-0.4 4,-0.2 1,-0.1 -1,-0.1 0.874 124.1 41.0 -72.4 -41.9 33.0 -6.9 -5.4 72 100 A S T 45S- 0 0 43 -4,-0.2 -2,-0.2 2,-0.1 -1,-0.1 0.949 136.1 -5.7 -73.7 -53.9 33.2 -3.1 -6.0 73 101 A V T <5S+ 0 0 4 -4,-1.4 261,-2.3 1,-0.1 2,-0.3 0.797 127.4 44.5-115.8 -31.7 30.1 -2.5 -8.2 74 102 A F < + 0 0 0 -5,-3.1 259,-0.1 259,-0.2 -1,-0.1 -0.428 66.8 126.9-120.5 56.1 28.1 -5.5 -9.3 75 103 A T + 0 0 3 -2,-0.3 2,-0.3 257,-0.2 -1,-0.2 0.815 58.0 55.7 -85.8 -32.4 27.8 -7.6 -6.2 76 104 A N - 0 0 10 256,-0.5 256,-3.0 -3,-0.2 18,-0.1 -0.708 65.5-132.7-119.0 149.6 24.1 -8.3 -5.8 77 105 A R - 0 0 80 16,-0.3 254,-0.1 14,-0.3 3,-0.1 -0.326 57.2 -66.5 -82.9 175.0 21.1 -9.7 -7.7 78 106 A R - 0 0 58 1,-0.1 -1,-0.2 -2,-0.1 252,-0.0 -0.403 62.2 -97.1 -61.0 140.9 17.8 -7.8 -7.8 79 107 A P - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.312 48.6-129.7 -54.5 144.0 16.0 -7.6 -4.4 80 108 A F - 0 0 88 1,-0.2 12,-0.0 12,-0.1 -3,-0.0 -0.893 22.9 -87.9-122.1 113.5 13.5 -10.4 -4.4 81 109 A G S S- 0 0 7 -2,-0.6 2,-0.5 1,-0.1 -1,-0.2 0.478 78.5 -40.6 36.6-176.8 9.7 -10.3 -3.5 82 110 A P S S+ 0 0 11 0, 0.0 124,-0.9 0, 0.0 -1,-0.1 -0.747 73.1 160.8 -75.8 127.4 8.3 -10.7 -0.1 83 111 A V > - 0 0 17 -2,-0.5 3,-1.3 1,-0.2 2,-0.1 0.600 22.9-158.5-131.5 -14.8 10.5 -13.5 1.3 84 112 A G G > S- 0 0 46 1,-0.2 3,-1.6 2,-0.2 -1,-0.2 -0.437 75.8 -8.8 73.2-138.9 10.4 -13.7 5.1 85 113 A F G > S+ 0 0 53 1,-0.3 3,-1.6 -2,-0.1 -1,-0.2 0.630 122.7 81.6 -67.5 -13.9 13.3 -15.4 7.0 86 114 A M G X + 0 0 10 -3,-1.3 3,-1.6 1,-0.3 -1,-0.3 0.537 64.4 88.7 -69.9 -8.2 14.4 -16.5 3.5 87 115 A K G < S+ 0 0 119 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.1 0.802 80.8 62.4 -50.3 -33.9 15.9 -13.0 3.2 88 116 A S G < S+ 0 0 32 -3,-1.6 -1,-0.2 -4,-0.1 -2,-0.2 0.500 75.1 118.8 -74.1 -12.9 19.0 -14.7 4.8 89 117 A A S X> S- 0 0 0 -3,-1.6 3,-2.0 1,-0.1 4,-1.4 -0.402 73.8-121.5 -61.5 136.5 19.6 -17.1 1.9 90 118 A I T 34 S+ 0 0 12 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.793 108.9 58.5 -46.8 -41.3 22.9 -16.7 0.1 91 119 A S T 34 S+ 0 0 42 1,-0.2 -14,-0.3 -15,-0.1 -1,-0.3 0.749 116.1 33.3 -62.1 -24.4 21.3 -16.1 -3.3 92 120 A I T <4 S+ 0 0 44 -3,-2.0 -1,-0.2 -6,-0.2 -2,-0.2 0.500 94.9 109.3-108.3 -15.9 19.4 -13.0 -2.0 93 121 A A < - 0 0 8 -4,-1.4 2,-0.3 -3,-0.2 -16,-0.3 -0.266 59.9-133.4 -73.5 163.4 21.9 -11.8 0.5 94 122 A E >> - 0 0 86 -18,-0.1 4,-1.4 4,-0.0 3,-1.3 -0.835 41.7 -45.8-128.3 144.8 23.8 -8.6 -0.1 95 123 A D H 3> S+ 0 0 45 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.026 124.7 9.5 41.8-115.4 27.5 -7.4 0.1 96 124 A E H 3> S+ 0 0 140 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.816 132.4 53.4 -57.9 -40.3 29.3 -8.4 3.4 97 125 A E H <> S+ 0 0 102 -3,-1.3 4,-1.2 2,-0.2 -2,-0.2 0.881 111.8 45.4 -64.3 -36.8 26.5 -10.7 4.3 98 126 A W H X S+ 0 0 2 -4,-1.4 4,-2.2 1,-0.2 3,-0.5 0.955 110.7 53.5 -71.7 -47.4 26.8 -12.3 1.0 99 127 A K H X S+ 0 0 127 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.856 108.3 48.1 -54.0 -43.7 30.6 -12.6 1.1 100 128 A R H X S+ 0 0 89 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.783 113.2 47.4 -75.4 -26.6 30.7 -14.4 4.5 101 129 A L H X S+ 0 0 6 -4,-1.2 4,-2.6 -3,-0.5 5,-0.2 0.837 111.7 50.9 -76.0 -34.8 28.1 -16.9 3.5 102 130 A R H X S+ 0 0 43 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.942 113.1 45.3 -68.9 -42.9 29.8 -17.5 0.3 103 131 A S H < S+ 0 0 82 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.898 114.2 49.1 -67.1 -40.3 33.0 -18.1 2.2 104 132 A L H < S+ 0 0 38 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.884 120.3 35.6 -62.8 -41.4 31.3 -20.3 4.8 105 133 A L H >< S+ 0 0 1 -4,-2.6 3,-2.1 1,-0.2 4,-0.4 0.614 93.4 89.5 -92.3 -16.8 29.5 -22.5 2.2 106 134 A S G >< S+ 0 0 63 -4,-2.1 3,-0.9 1,-0.3 -1,-0.2 0.821 82.2 58.4 -51.1 -36.7 32.3 -22.5 -0.5 107 135 A P G > S+ 0 0 43 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.615 81.4 86.7 -73.3 -6.4 34.0 -25.6 1.0 108 136 A T G < S+ 0 0 3 -3,-2.1 126,-0.2 1,-0.3 -2,-0.2 0.857 96.3 38.6 -60.3 -32.9 30.9 -27.8 0.6 109 137 A F G < S+ 0 0 15 -3,-0.9 -1,-0.3 -4,-0.4 293,-0.1 -0.187 78.5 142.7-118.7 43.3 31.9 -28.7 -2.9 110 138 A T <> - 0 0 55 -3,-1.2 4,-2.7 1,-0.1 5,-0.2 -0.295 66.2-101.2 -71.0 166.3 35.6 -29.1 -2.9 111 139 A S H > S+ 0 0 51 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.934 121.8 47.6 -52.0 -50.1 37.2 -31.9 -5.1 112 140 A G H > S+ 0 0 37 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.804 110.1 49.2 -67.0 -39.1 37.7 -34.2 -2.0 113 141 A K H > S+ 0 0 40 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.902 111.5 52.2 -69.2 -40.5 34.1 -33.8 -0.6 114 142 A L H >X S+ 0 0 2 -4,-2.7 3,-1.4 2,-0.2 4,-1.1 0.961 109.6 48.7 -46.8 -57.0 32.8 -34.5 -4.2 115 143 A K H >< S+ 0 0 100 -4,-2.5 3,-0.9 1,-0.3 -2,-0.2 0.912 109.0 53.2 -55.8 -44.8 35.0 -37.7 -4.3 116 144 A E H 3< S+ 0 0 113 -4,-2.2 4,-0.4 1,-0.2 -1,-0.3 0.679 106.7 53.9 -66.9 -18.8 33.7 -38.8 -0.9 117 145 A M H S+ 0 0 85 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.895 114.7 42.8 -42.6 -45.4 30.1 -43.7 -3.0 120 148 A I H >> S+ 0 0 38 -4,-0.4 4,-0.8 -3,-0.3 3,-0.6 0.917 113.0 48.8 -71.8 -51.0 26.8 -42.3 -1.7 121 149 A I H 3X S+ 0 0 1 -4,-2.9 4,-1.7 1,-0.2 3,-0.2 0.787 107.0 60.8 -56.3 -29.5 25.3 -41.0 -5.0 122 150 A A H 3X S+ 0 0 15 -4,-2.1 4,-1.1 -5,-0.3 -1,-0.2 0.789 95.8 56.9 -76.0 -30.3 26.1 -44.4 -6.5 123 151 A Q H X>S+ 0 0 73 -4,-1.4 5,-1.3 1,-0.2 4,-1.0 0.862 110.3 52.2 -72.6 -34.5 8.9 -49.7 -15.5 136 164 A A H 3<5S+ 0 0 21 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.719 98.0 67.7 -64.9 -27.1 10.8 -51.0 -18.6 137 165 A E H 3<5S+ 0 0 140 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.790 109.6 35.2 -65.0 -27.9 9.5 -54.5 -17.7 138 166 A T H <<5S- 0 0 85 -3,-0.7 -2,-0.2 -4,-0.6 -1,-0.2 0.657 104.2-125.9 -97.1 -21.9 6.0 -53.2 -18.7 139 167 A G T <5 + 0 0 27 -4,-1.0 -3,-0.2 1,-0.3 -4,-0.1 0.578 53.4 161.9 80.4 14.6 6.9 -50.8 -21.5 140 168 A K < - 0 0 112 -5,-1.3 -1,-0.3 1,-0.1 309,-0.3 -0.446 48.1-102.1 -75.2 134.1 5.1 -48.1 -19.7 141 169 A P - 0 0 50 0, 0.0 2,-0.4 0, 0.0 307,-0.2 -0.363 38.7-141.0 -55.5 131.1 5.8 -44.5 -20.7 142 170 A V E -F 447 0B 2 305,-2.4 305,-1.7 -3,-0.1 2,-0.8 -0.842 8.2-149.3-104.6 127.6 8.1 -42.9 -18.0 143 171 A T E > -F 446 0B 45 -2,-0.4 4,-1.1 303,-0.2 3,-0.4 -0.912 18.7-161.8 -93.4 109.9 7.8 -39.3 -16.9 144 172 A L H > S+ 0 0 0 301,-1.4 4,-3.8 -2,-0.8 5,-0.3 0.682 77.8 65.2 -78.3 -24.4 11.4 -38.7 -16.2 145 173 A K H > S+ 0 0 44 300,-0.4 4,-2.7 1,-0.2 5,-0.2 0.885 103.4 49.4 -69.7 -39.8 11.1 -35.6 -13.9 146 174 A D H > S+ 0 0 94 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.907 118.5 38.8 -54.8 -50.3 9.3 -37.7 -11.2 147 175 A V H X S+ 0 0 15 -4,-1.1 4,-1.8 2,-0.2 -2,-0.2 0.909 121.0 44.4 -78.9 -37.4 11.9 -40.5 -11.4 148 176 A F H X S+ 0 0 0 -4,-3.8 4,-2.0 2,-0.2 -3,-0.2 0.842 114.0 50.2 -68.5 -37.9 14.8 -38.1 -11.7 149 177 A G H X S+ 0 0 1 -4,-2.7 4,-2.6 -5,-0.3 5,-0.2 0.912 107.5 51.7 -69.1 -43.2 13.5 -35.8 -9.0 150 178 A A H X S+ 0 0 15 -4,-2.1 4,-2.3 -5,-0.2 18,-0.3 0.986 114.0 46.8 -55.5 -46.6 13.0 -38.5 -6.5 151 179 A Y H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.844 111.2 51.1 -61.5 -37.5 16.6 -39.5 -7.3 152 180 A S H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.873 108.8 50.8 -67.9 -36.6 17.7 -35.8 -7.0 153 181 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 -3,-0.2 5,-0.3 0.918 109.6 49.7 -68.8 -46.9 16.1 -35.4 -3.6 154 182 A D H X S+ 0 0 0 -4,-2.3 4,-1.7 -5,-0.2 5,-0.2 0.920 113.6 47.0 -55.3 -48.0 17.7 -38.5 -2.2 155 183 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.2 5,-0.3 0.922 114.1 44.4 -61.8 -50.8 21.1 -37.4 -3.4 156 184 A I H X S+ 0 0 3 -4,-2.5 4,-3.0 1,-0.2 5,-0.4 0.955 115.3 47.3 -66.4 -44.1 20.9 -33.8 -2.1 157 185 A T H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 6,-1.2 0.822 117.4 42.0 -71.0 -30.7 19.5 -34.7 1.3 158 186 A S H X S+ 0 0 9 -4,-1.7 4,-0.6 -5,-0.3 -1,-0.2 0.827 118.0 44.6 -84.7 -34.5 22.0 -37.5 2.0 159 187 A T H < S+ 0 0 1 -4,-2.6 75,-0.3 -5,-0.2 -2,-0.2 0.910 125.3 34.1 -70.0 -39.4 25.0 -35.6 0.7 160 188 A S H < S+ 0 0 1 -4,-3.0 75,-1.3 -5,-0.3 76,-0.2 0.806 136.4 17.5 -84.9 -32.4 24.1 -32.4 2.5 161 189 A F H < S- 0 0 4 -4,-1.4 -3,-0.2 -5,-0.4 -2,-0.1 0.610 91.3-119.3-122.5 -17.7 22.5 -33.7 5.7 162 190 A G S < S+ 0 0 42 -4,-0.6 2,-0.4 -5,-0.5 -4,-0.2 0.680 71.9 124.2 84.2 17.0 23.4 -37.4 6.2 163 191 A V - 0 0 45 -6,-1.2 2,-0.8 -9,-0.1 -1,-0.3 -0.919 54.8-148.6-115.1 133.1 19.8 -38.6 6.0 164 192 A N + 0 0 95 -2,-0.4 -10,-0.1 1,-0.1 -9,-0.1 -0.886 19.1 175.5 -94.9 101.3 18.4 -41.3 3.7 165 193 A I - 0 0 28 -2,-0.8 -1,-0.1 -11,-0.2 10,-0.1 0.538 35.8-136.2 -87.3 -8.3 14.8 -40.0 3.2 166 194 A D > + 0 0 63 -12,-0.1 3,-0.6 1,-0.1 4,-0.3 0.800 42.0 162.5 65.7 37.8 14.3 -42.8 0.7 167 195 A S G > + 0 0 5 1,-0.2 3,-1.5 -17,-0.2 6,-0.2 0.875 68.9 60.8 -57.4 -43.0 12.5 -40.7 -1.9 168 196 A L G 3 S+ 0 0 14 -18,-0.3 -1,-0.2 1,-0.3 -17,-0.1 0.866 111.0 39.5 -54.2 -42.6 13.1 -43.3 -4.7 169 197 A N G < S+ 0 0 66 -3,-0.6 -1,-0.3 1,-0.1 -2,-0.2 0.314 106.3 75.1 -89.0 7.3 11.1 -46.0 -2.7 170 198 A N X - 0 0 66 -3,-1.5 3,-1.6 -4,-0.3 -1,-0.1 -0.825 51.9-175.0-131.0 98.0 8.4 -43.7 -1.5 171 199 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.799 89.4 50.4 -55.1 -37.3 5.6 -42.5 -3.8 172 200 A Q T 3 S+ 0 0 150 4,-0.0 5,-0.1 5,-0.0 -5,-0.1 0.326 79.9 167.3 -84.3 8.4 4.0 -40.2 -1.2 173 201 A D <> - 0 0 7 -3,-1.6 4,-2.0 -6,-0.2 5,-0.2 0.174 28.5-156.1 -36.1 116.5 7.4 -38.5 -0.3 174 202 A P H > S+ 0 0 58 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.907 90.0 57.7 -62.8 -35.6 6.7 -35.4 1.8 175 203 A F H > S+ 0 0 24 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.932 111.8 37.0 -62.7 -52.5 10.1 -33.8 0.8 176 204 A V H > S+ 0 0 19 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.944 117.7 52.3 -58.4 -52.1 9.5 -33.9 -3.0 177 205 A E H X S+ 0 0 90 -4,-2.0 4,-1.2 1,-0.2 -2,-0.2 0.911 118.3 36.2 -58.4 -49.5 5.8 -33.1 -2.6 178 206 A N H X S+ 0 0 25 -4,-3.3 4,-0.8 -5,-0.2 3,-0.3 0.935 112.3 57.4 -65.3 -49.3 6.5 -30.0 -0.4 179 207 A T H < S+ 0 0 1 -4,-2.9 3,-0.3 -5,-0.3 -2,-0.2 0.797 109.3 46.2 -59.7 -32.1 9.7 -28.9 -2.2 180 208 A K H < S+ 0 0 68 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.864 103.9 60.4 -75.9 -37.0 7.9 -28.5 -5.6 181 209 A K H < S+ 0 0 127 -4,-1.2 2,-2.0 -5,-0.3 -1,-0.2 0.606 82.4 87.4 -67.6 -13.0 4.9 -26.7 -4.2 182 210 A L < 0 0 20 -4,-0.8 -1,-0.2 -3,-0.3 25,-0.1 -0.532 360.0 360.0 -82.6 66.5 7.4 -24.0 -3.1 183 211 A L 0 0 102 -2,-2.0 -3,-0.0 23,-0.0 -2,-0.0 -0.982 360.0 360.0-160.6 360.0 7.0 -22.4 -6.5 184 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 185 219 A F > 0 0 141 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -97.9 1.7 -12.2 -8.7 186 220 A F H > + 0 0 91 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.751 360.0 55.8 -73.0 -26.2 5.3 -11.3 -9.8 187 221 A L H > S+ 0 0 118 2,-0.2 4,-1.9 1,-0.1 5,-0.2 0.948 107.3 47.3 -61.4 -58.5 3.6 -9.4 -12.7 188 222 A S H 4 S+ 0 0 68 1,-0.2 4,-0.3 2,-0.2 -2,-0.2 0.892 114.9 47.3 -54.3 -40.4 1.6 -7.4 -10.2 189 223 A I H < S+ 0 0 27 -4,-2.1 3,-0.4 2,-0.2 6,-0.3 0.865 106.7 52.8 -75.9 -34.7 4.8 -6.7 -8.1 190 224 A T H < S+ 0 0 45 -4,-2.0 -140,-0.6 1,-0.3 -139,-0.3 0.864 111.5 48.6 -67.1 -32.4 7.2 -5.7 -10.9 191 225 A V S < S+ 0 0 20 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.657 129.7 26.5 -71.4 -17.0 4.5 -3.2 -11.9 192 226 A F > + 0 0 77 -3,-0.4 3,-1.5 -4,-0.3 4,-0.4 -0.445 63.5 156.7-144.8 68.9 4.5 -2.3 -8.1 193 227 A P G > + 0 0 69 0, 0.0 3,-0.7 0, 0.0 -3,-0.1 0.761 69.7 79.3 -72.1 -19.3 7.9 -3.0 -6.3 194 228 A F G 3 S+ 0 0 134 1,-0.2 4,-0.2 2,-0.2 -4,-0.1 0.378 85.7 64.1 -63.5 0.4 6.9 -0.5 -3.7 195 229 A L G X> S+ 0 0 53 -3,-1.5 3,-2.1 -6,-0.3 4,-1.8 0.852 79.0 75.5 -95.7 -46.5 4.7 -3.3 -2.3 196 230 A I T <4 S+ 0 0 43 -3,-0.7 -2,-0.2 -4,-0.4 -113,-0.1 0.802 97.1 49.5 -33.6 -50.8 7.4 -5.8 -1.3 197 231 A P T >> S+ 0 0 78 0, 0.0 3,-0.9 0, 0.0 4,-0.6 0.799 108.4 55.3 -63.6 -29.6 8.3 -3.7 1.8 198 232 A I H X> S+ 0 0 75 -3,-2.1 4,-1.1 1,-0.2 3,-0.8 0.942 99.9 61.0 -59.4 -49.9 4.6 -3.5 2.6 199 233 A L H 3<>S+ 0 0 34 -4,-1.8 5,-1.1 1,-0.2 -1,-0.2 0.314 88.5 70.4 -71.5 9.5 4.4 -7.3 2.6 200 234 A E H X45S+ 0 0 138 -3,-0.9 3,-1.0 3,-0.2 -1,-0.2 0.893 101.0 46.4 -79.1 -52.6 6.9 -7.6 5.4 201 235 A V H <<5S+ 0 0 103 -3,-0.8 -2,-0.2 -4,-0.6 -3,-0.1 0.902 114.3 47.8 -45.7 -49.4 4.3 -6.3 7.8 202 236 A L T 3<5S- 0 0 93 -4,-1.1 -1,-0.3 2,-0.0 -2,-0.2 0.609 97.7-147.6 -74.3 -14.0 1.7 -8.6 6.3 203 237 A N T < 5 + 0 0 107 -3,-1.0 2,-0.3 -5,-0.2 -3,-0.2 0.910 44.6 143.4 40.1 58.9 4.2 -11.5 6.6 204 238 A I < - 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