==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-FEB-08 3C6G . COMPND 2 MOLECULE: CYTOCHROME P450 2R1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.V.STRUSHKEVICH,J.MIN,P.LOPPNAU,W.TEMPEL,C.H.ARROWSMITH, . 931 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40537.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 654 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 42 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 391 42.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.4 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 0 3 0 3 3 1 1 1 2 0 4 0 4 2 4 0 0 1 0 0 1 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 12 2 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 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 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 39 A F 0 0 110 0, 0.0 355,-0.1 0, 0.0 39,-0.1 0.000 360.0 360.0 360.0 132.3 -60.4 -20.4 -10.5 2 40 A P - 0 0 2 0, 0.0 37,-0.1 0, 0.0 34,-0.1 -0.137 360.0-125.0 -60.6 140.9 -58.7 -21.9 -13.6 3 41 A P + 0 0 53 0, 0.0 37,-2.2 0, 0.0 32,-0.1 -0.184 36.6 165.9 -72.1 171.8 -56.0 -24.5 -13.2 4 42 A G - 0 0 23 35,-0.2 37,-0.1 45,-0.0 28,-0.0 -0.985 39.1 -59.6-171.5 177.1 -52.6 -24.1 -14.7 5 43 A P - 0 0 11 0, 0.0 37,-0.3 0, 0.0 2,-0.2 -0.371 53.8-120.3 -67.4 146.3 -49.0 -25.2 -14.9 6 44 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 10,-0.0 -0.524 34.1 173.5 -82.6 156.0 -47.0 -25.0 -11.7 7 45 A G - 0 0 37 -2,-0.2 6,-0.2 1,-0.1 5,-0.1 -0.884 37.6 -58.2-146.5-176.2 -43.8 -23.0 -11.2 8 46 A L B > -A 12 0A 83 4,-0.9 4,-1.6 -2,-0.3 6,-0.1 -0.061 59.1 -91.8 -65.2 157.1 -41.4 -22.0 -8.5 9 47 A P T 4 S+ 0 0 116 0, 0.0 2,-2.1 0, 0.0 -1,-0.1 -0.369 107.0 10.3 -59.8 152.7 -42.3 -20.1 -5.3 10 48 A F T 4 S+ 0 0 125 1,-0.2 -2,-0.0 -2,-0.1 0, 0.0 -0.454 135.3 43.2 74.4 -66.4 -42.0 -16.3 -5.5 11 49 A I T >4 S+ 0 0 44 -2,-2.1 3,-2.0 1,-0.2 33,-1.2 0.572 82.2 179.1 -90.6 -13.4 -41.5 -16.1 -9.3 12 50 A G B >X -AB 8 43A 3 -4,-1.6 -4,-0.9 1,-0.3 3,-0.8 -0.153 66.8 -7.7 54.8-128.6 -44.2 -18.6 -10.4 13 51 A N H 3> S+ 0 0 4 29,-3.8 4,-2.8 1,-0.2 5,-0.3 0.479 112.0 88.0 -85.4 -3.3 -44.5 -19.1 -14.1 14 52 A I H <> S+ 0 0 10 -3,-2.0 4,-2.2 28,-0.5 -1,-0.2 0.899 94.1 51.0 -57.0 -35.8 -42.2 -16.3 -15.1 15 53 A Y H <> S+ 0 0 123 -3,-0.8 4,-3.8 -4,-0.4 5,-0.3 0.979 109.2 46.5 -59.2 -59.7 -39.7 -19.1 -14.7 16 54 A S H X S+ 0 0 23 -4,-0.6 4,-0.9 1,-0.2 -2,-0.2 0.859 115.8 45.2 -57.7 -42.7 -41.6 -21.6 -17.0 17 55 A L H < S+ 0 0 27 -4,-2.8 3,-0.4 2,-0.2 -1,-0.2 0.945 118.2 46.9 -56.6 -49.0 -42.1 -18.9 -19.7 18 56 A A H < S+ 0 0 65 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.937 113.5 43.7 -62.5 -53.4 -38.5 -17.9 -19.3 19 57 A A H < S+ 0 0 62 -4,-3.8 -1,-0.2 -5,-0.1 2,-0.2 0.555 93.1 101.5 -75.3 -10.0 -36.9 -21.4 -19.3 20 58 A S < - 0 0 35 -4,-0.9 7,-0.1 -3,-0.4 -3,-0.0 -0.544 68.1-145.1 -70.8 139.3 -39.1 -22.5 -22.3 21 59 A S S S+ 0 0 124 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 0.588 78.8 85.6 -76.7 -13.0 -37.4 -22.5 -25.7 22 60 A E S S- 0 0 85 1,-0.1 -2,-0.1 -5,-0.1 0, 0.0 -0.584 90.9-102.5 -91.7 152.6 -40.6 -21.4 -27.2 23 61 A L >> - 0 0 45 -2,-0.2 4,-3.1 1,-0.1 3,-0.9 -0.368 43.5-102.8 -68.5 155.6 -42.0 -17.8 -27.5 24 62 A P H 3> S+ 0 0 30 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.793 120.2 49.5 -57.3 -40.2 -44.7 -17.0 -24.9 25 63 A H H 3> S+ 0 0 10 2,-0.2 4,-1.1 1,-0.2 343,-0.1 0.801 114.6 46.5 -68.4 -31.2 -47.7 -17.3 -27.2 26 64 A V H <> S+ 0 0 22 -3,-0.9 4,-2.1 2,-0.2 3,-0.3 0.930 111.5 51.2 -72.9 -50.0 -46.4 -20.7 -28.4 27 65 A Y H X S+ 0 0 19 -4,-3.1 4,-1.8 1,-0.2 -2,-0.2 0.917 111.4 49.5 -45.0 -49.2 -45.7 -21.8 -24.8 28 66 A M H X S+ 0 0 3 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.802 105.8 54.4 -69.2 -31.9 -49.2 -20.8 -23.9 29 67 A R H X S+ 0 0 48 -4,-1.1 4,-1.3 -3,-0.3 3,-0.4 0.920 107.8 50.4 -69.5 -43.6 -50.9 -22.6 -26.7 30 68 A K H X S+ 0 0 101 -4,-2.1 4,-0.8 1,-0.2 3,-0.3 0.895 107.9 53.4 -58.2 -42.5 -49.2 -25.9 -25.7 31 69 A Q H X S+ 0 0 38 -4,-1.8 4,-2.8 1,-0.2 5,-0.3 0.760 101.8 59.0 -67.5 -24.3 -50.3 -25.5 -22.1 32 70 A S H X S+ 0 0 19 -4,-1.0 4,-2.9 -3,-0.4 -1,-0.2 0.872 97.9 59.7 -72.5 -33.6 -54.0 -25.0 -23.2 33 71 A Q H < S+ 0 0 134 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.816 116.2 34.5 -57.8 -31.7 -53.8 -28.5 -24.8 34 72 A V H < S+ 0 0 106 -4,-0.8 -2,-0.2 -3,-0.2 -1,-0.2 0.839 133.9 24.6 -89.9 -41.6 -53.0 -29.8 -21.3 35 73 A Y H < S- 0 0 72 -4,-2.8 -3,-0.2 1,-0.3 3,-0.2 0.609 111.7-101.6-105.5 -13.7 -55.1 -27.5 -19.1 36 74 A G < - 0 0 31 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.1 -0.454 44.6 -60.8 114.7 170.7 -57.9 -26.3 -21.4 37 75 A E S S+ 0 0 80 1,-0.2 15,-1.9 -2,-0.1 2,-0.5 0.814 127.7 44.3 -63.4 -31.9 -58.9 -23.2 -23.4 38 76 A I E S+ C 0 51A 6 13,-0.2 2,-0.2 -3,-0.2 -1,-0.2 -0.946 77.6 148.5-117.4 110.0 -58.9 -21.1 -20.3 39 77 A F E - C 0 50A 0 11,-1.4 11,-3.1 -2,-0.5 2,-0.3 -0.828 32.8-121.7-132.0 173.7 -56.0 -21.6 -17.9 40 78 A S E - C 0 49A 17 -37,-2.2 2,-0.3 9,-0.2 9,-0.2 -0.800 12.2-164.2-123.0 159.9 -53.9 -19.6 -15.4 41 79 A L E - C 0 48A 4 7,-2.5 7,-2.5 -2,-0.3 2,-0.7 -0.970 18.5-138.2-134.4 147.6 -50.4 -18.5 -14.7 42 80 A D E - C 0 47A 67 -2,-0.3 -29,-3.8 -37,-0.3 2,-1.1 -0.946 18.2-167.1-105.2 107.5 -48.8 -17.0 -11.7 43 81 A L E > S-BC 12 46A 7 3,-2.7 3,-1.7 -2,-0.7 -31,-0.2 -0.772 74.1 -48.1 -98.9 87.6 -46.6 -14.3 -12.9 44 82 A G T 3 S- 0 0 7 -33,-1.2 -1,-0.2 -2,-1.1 -32,-0.1 0.719 120.1 -39.9 55.9 29.3 -44.5 -13.6 -9.8 45 83 A G T 3 S+ 0 0 55 1,-0.4 2,-0.7 -34,-0.1 -1,-0.3 0.270 113.1 114.8 103.4 -11.8 -47.6 -13.5 -7.7 46 84 A I E < -C 43 0A 44 -3,-1.7 -3,-2.7 314,-0.0 2,-0.5 -0.856 65.1-137.4 -85.2 118.2 -49.8 -11.6 -10.2 47 85 A S E +C 42 0A 45 -2,-0.7 314,-1.2 -5,-0.2 2,-0.4 -0.675 29.3 179.0 -81.1 125.7 -52.6 -14.0 -11.0 48 86 A T E -Cd 41 361A 1 -7,-2.5 -7,-2.5 -2,-0.5 2,-0.4 -0.954 19.7-146.1-129.9 146.0 -53.3 -14.0 -14.7 49 87 A V E -Cd 40 362A 0 312,-2.7 314,-2.7 -2,-0.4 2,-0.4 -0.961 10.9-149.7-115.6 131.0 -55.7 -15.9 -16.9 50 88 A V E -Cd 39 363A 0 -11,-3.1 -11,-1.4 -2,-0.4 2,-0.5 -0.819 4.7-152.6 -98.8 136.0 -54.9 -16.9 -20.5 51 89 A L E -Cd 38 364A 0 312,-3.0 314,-2.4 -2,-0.4 2,-0.4 -0.942 16.8-172.8-109.4 130.8 -57.6 -17.3 -23.1 52 90 A N E > + d 0 365A 3 -15,-1.9 4,-0.5 -2,-0.5 5,-0.1 -0.975 41.1 15.8-132.3 136.9 -57.0 -19.7 -26.0 53 91 A G H > S- 0 0 7 312,-0.5 4,-1.6 -2,-0.4 316,-0.3 0.171 87.9 -80.0 83.4 157.1 -58.8 -20.5 -29.2 54 92 A Y H > S+ 0 0 8 314,-0.3 4,-2.2 315,-0.3 5,-0.2 0.865 119.2 58.7 -60.1 -42.0 -61.5 -18.6 -30.9 55 93 A D H > S+ 0 0 30 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.915 110.7 35.8 -62.8 -50.2 -64.4 -19.7 -28.7 56 94 A V H X S+ 0 0 0 -4,-0.5 4,-2.1 2,-0.2 5,-0.3 0.871 114.5 56.9 -75.0 -32.2 -63.3 -18.5 -25.2 57 95 A V H X S+ 0 0 0 -4,-1.6 4,-2.4 1,-0.2 5,-0.3 0.937 115.0 38.8 -61.1 -43.2 -61.7 -15.4 -26.6 58 96 A K H X>S+ 0 0 59 -4,-2.2 4,-2.3 2,-0.2 5,-1.8 0.894 110.0 60.0 -68.6 -43.3 -65.0 -14.5 -28.1 59 97 A E H <>S+ 0 0 46 -4,-2.4 5,-0.8 -5,-0.2 -1,-0.2 0.862 118.5 30.5 -56.0 -38.0 -67.0 -15.7 -25.2 60 98 A C H X5S+ 0 0 0 -4,-2.1 4,-0.7 3,-0.2 8,-0.4 0.958 124.5 39.2 -83.7 -62.9 -65.1 -13.2 -23.0 61 99 A L H <5S+ 0 0 3 -4,-2.4 346,-0.5 -5,-0.3 -3,-0.2 0.739 132.6 23.3 -68.1 -23.1 -64.3 -10.2 -25.2 62 100 A V T ><5S+ 0 0 63 -4,-2.3 3,-1.2 -5,-0.3 -3,-0.2 0.852 126.1 39.4-107.5 -54.7 -67.6 -10.2 -27.0 63 101 A H T 344 S+ 0 0 82 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.855 110.3 55.4 -73.3 -32.8 -68.0 -4.8 -20.4 67 105 A I T 34 S+ 0 0 37 -3,-0.4 279,-2.4 1,-0.2 280,-0.5 0.850 116.4 35.2 -69.3 -31.9 -66.6 -7.3 -17.9 68 106 A F T 3< S+ 0 0 1 -4,-1.6 -1,-0.2 -8,-0.4 276,-0.2 0.097 90.0 97.4-109.1 23.7 -63.4 -7.8 -19.9 69 107 A A < + 0 0 2 -3,-0.9 -1,-0.2 -5,-0.1 276,-0.1 0.479 64.1 95.9 -90.1 -1.6 -62.9 -4.3 -21.2 70 108 A D B -E 344 0A 5 274,-1.3 274,-1.7 -3,-0.3 20,-0.1 -0.261 66.2-129.6 -90.4 173.2 -60.5 -3.2 -18.6 71 109 A R - 0 0 13 272,-0.3 272,-0.2 17,-0.1 20,-0.1 -0.917 29.9-105.6-117.3 149.6 -56.7 -3.0 -18.4 72 110 A P - 0 0 2 0, 0.0 2,-1.5 0, 0.0 5,-0.1 -0.437 20.0-126.4 -77.9 148.7 -54.5 -4.4 -15.7 73 111 A C + 0 0 65 286,-0.3 288,-0.0 -2,-0.1 271,-0.0 -0.499 43.7 165.9 -91.6 63.4 -52.8 -2.2 -13.0 74 112 A L > - 0 0 14 -2,-1.5 4,-1.9 1,-0.1 3,-0.2 -0.570 48.3-117.0 -76.2 141.2 -49.4 -3.5 -13.6 75 113 A P H > S+ 0 0 31 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.869 113.5 56.1 -43.5 -43.1 -46.7 -1.3 -11.9 76 114 A L H > S+ 0 0 6 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.942 109.5 45.1 -60.1 -46.4 -45.1 -0.5 -15.4 77 115 A F H > S+ 0 0 30 -3,-0.2 4,-1.8 1,-0.2 6,-1.1 0.790 111.2 53.1 -69.9 -28.1 -48.5 0.8 -16.8 78 116 A M H X S+ 0 0 103 -4,-1.9 4,-1.0 4,-0.2 -1,-0.2 0.885 113.1 45.2 -70.3 -37.2 -49.2 2.9 -13.6 79 117 A K H < S+ 0 0 91 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.899 116.6 43.9 -69.8 -44.1 -45.8 4.5 -13.9 80 118 A M H < S- 0 0 47 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.966 139.2 -4.4 -70.1 -53.2 -46.0 5.2 -17.6 81 119 A T H >< S- 0 0 14 -4,-1.8 3,-2.1 -5,-0.2 -3,-0.2 0.343 79.1-123.7-128.1 3.6 -49.5 6.6 -17.9 82 120 A K T 3< S- 0 0 154 -4,-1.0 -4,-0.2 -5,-0.5 -3,-0.1 0.748 71.8 -71.9 52.0 26.3 -51.3 6.3 -14.5 83 121 A M T 3 S+ 0 0 18 -6,-1.1 7,-1.9 1,-0.2 -1,-0.3 0.834 112.3 111.8 53.8 35.0 -53.9 4.3 -16.5 84 122 A G < + 0 0 16 -3,-2.1 4,-0.4 5,-0.2 2,-0.2 -0.293 43.7 60.3-107.7-153.9 -55.1 7.4 -18.2 85 123 A G S S- 0 0 1 171,-0.2 13,-0.2 -2,-0.2 176,-0.1 -0.544 98.7 -79.1 68.1-136.6 -54.8 8.2 -21.9 86 124 A L S > S+ 0 0 11 -2,-0.2 3,-0.9 12,-0.1 -1,-0.1 0.652 112.6 49.5-129.0 -66.2 -56.4 5.7 -24.2 87 125 A L T 3 S+ 0 0 40 1,-0.3 -2,-0.1 177,-0.2 178,-0.0 0.872 127.9 23.4 -58.6 -45.3 -54.6 2.4 -24.9 88 126 A N T 3 S+ 0 0 15 -4,-0.4 -1,-0.3 -11,-0.1 -17,-0.1 0.194 94.3 131.9-107.3 15.6 -53.9 1.6 -21.3 89 127 A S < - 0 0 5 -3,-0.9 -5,-0.2 1,-0.1 -6,-0.1 -0.317 65.1-107.8 -61.3 144.4 -56.7 3.6 -19.8 90 128 A R - 0 0 99 -7,-1.9 2,-0.7 -20,-0.1 5,-0.5 -0.406 46.6 -92.3 -61.8 155.1 -58.9 2.0 -17.2 91 129 A Y S S+ 0 0 58 -20,-0.1 2,-0.3 4,-0.1 -1,-0.1 -0.630 87.5 80.3 -73.1 113.2 -62.4 1.2 -18.6 92 130 A G S > S- 0 0 30 -2,-0.7 4,-2.7 1,-0.1 5,-0.2 -0.957 96.6 -41.8 178.6-161.2 -64.5 4.2 -17.8 93 131 A R H > S+ 0 0 116 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.859 128.6 55.9 -60.8 -36.9 -65.5 7.8 -18.6 94 132 A G H > S+ 0 0 19 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.923 111.0 42.8 -59.6 -47.9 -61.8 8.7 -19.4 95 133 A W H > S+ 0 0 16 -5,-0.5 4,-2.8 2,-0.2 5,-0.3 0.886 112.9 53.0 -67.0 -41.2 -61.5 5.9 -21.9 96 134 A V H X S+ 0 0 48 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.924 111.4 47.7 -59.0 -43.5 -65.0 6.7 -23.4 97 135 A D H X S+ 0 0 30 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.881 117.7 39.2 -64.9 -43.4 -63.9 10.3 -23.8 98 136 A H H X S+ 0 0 4 -4,-2.1 4,-2.4 -13,-0.2 5,-0.2 0.921 116.6 49.4 -76.6 -44.9 -60.5 9.6 -25.4 99 137 A R H X S+ 0 0 31 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.972 112.2 48.6 -53.7 -58.4 -61.7 6.7 -27.6 100 138 A R H X S+ 0 0 144 -4,-2.3 4,-2.6 -5,-0.3 5,-0.3 0.935 113.0 47.7 -49.4 -52.9 -64.6 8.7 -28.9 101 139 A L H X S+ 0 0 14 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.855 114.0 46.8 -57.1 -40.8 -62.4 11.7 -29.7 102 140 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -3,-0.2 5,-0.2 0.942 111.6 49.6 -67.9 -50.3 -59.8 9.5 -31.5 103 141 A V H X S+ 0 0 33 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.956 115.5 43.7 -52.2 -56.6 -62.4 7.6 -33.5 104 142 A N H X S+ 0 0 83 -4,-2.6 4,-3.1 -5,-0.3 -1,-0.2 0.856 113.1 52.7 -58.4 -37.9 -64.0 10.8 -34.7 105 143 A S H X S+ 0 0 4 -4,-1.8 4,-2.8 -5,-0.3 -1,-0.2 0.873 108.1 48.9 -69.9 -38.2 -60.7 12.5 -35.4 106 144 A F H <>S+ 0 0 8 -4,-2.6 5,-0.9 2,-0.2 6,-0.5 0.871 116.4 44.9 -68.6 -36.3 -59.4 9.6 -37.5 107 145 A R H <>S+ 0 0 136 -4,-1.9 5,-2.5 -5,-0.2 3,-0.4 0.971 120.8 38.2 -64.3 -54.8 -62.7 9.8 -39.5 108 146 A Y H <5S+ 0 0 159 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.870 127.3 31.1 -74.0 -43.1 -62.8 13.5 -39.8 109 147 A F T <5S+ 0 0 22 -4,-2.8 -1,-0.2 -5,-0.2 -3,-0.2 0.363 131.8 28.5 -94.2 3.9 -59.1 14.4 -40.3 110 148 A G T > 5S+ 0 0 0 -3,-0.4 3,-1.8 -4,-0.4 6,-0.3 0.240 124.8 1.0-128.9-114.2 -58.4 11.2 -42.2 111 149 A Y T 3 S+ 0 0 56 1,-0.2 4,-1.0 2,-0.1 -1,-0.3 0.550 87.6 84.8 -76.8 -4.5 -58.4 14.1 -50.5 116 154 A F H X> S+ 0 0 2 -3,-1.7 4,-1.8 -6,-0.3 3,-0.8 0.911 80.1 56.2 -69.5 -45.4 -57.0 11.7 -47.9 117 155 A E H 3> S+ 0 0 46 -3,-0.4 4,-2.5 -4,-0.4 -1,-0.2 0.858 105.6 53.7 -55.3 -37.1 -56.4 8.7 -50.1 118 156 A S H 3> S+ 0 0 57 -4,-0.4 4,-2.2 2,-0.2 -1,-0.3 0.785 102.3 57.6 -72.0 -27.6 -54.1 10.8 -52.4 119 157 A K H < S+ 0 0 2 -4,-1.8 3,-1.2 1,-0.2 5,-0.4 0.921 104.6 55.4 -68.1 -41.1 -36.3 2.7 -52.7 132 170 A E H >< S+ 0 0 40 -4,-2.2 3,-2.9 1,-0.2 -2,-0.2 0.859 91.6 75.3 -57.4 -40.0 -35.1 3.6 -56.2 133 171 A T H 3< S+ 0 0 103 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.816 88.7 58.1 -36.5 -45.3 -32.2 5.6 -54.7 134 172 A Y T X< S- 0 0 104 -3,-1.2 3,-1.8 -4,-0.5 -1,-0.3 0.570 98.0-141.1 -74.2 -9.7 -30.5 2.3 -53.8 135 173 A K T < - 0 0 137 -3,-2.9 -3,-0.1 1,-0.3 -2,-0.1 0.899 68.0 -49.4 52.1 48.9 -30.4 1.2 -57.5 136 174 A G T 3 S+ 0 0 21 324,-0.6 -1,-0.3 -5,-0.4 325,-0.1 0.422 102.8 135.9 77.1 -1.2 -31.2 -2.5 -56.8 137 175 A R < - 0 0 186 -3,-1.8 323,-0.3 1,-0.1 -1,-0.2 -0.522 64.3 -91.3 -82.7 149.0 -28.5 -2.9 -54.2 138 176 A P + 0 0 63 0, 0.0 2,-0.3 0, 0.0 321,-0.2 -0.335 58.7 149.3 -66.0 132.1 -29.3 -4.7 -50.9 139 177 A F B -G 458 0B 10 319,-1.6 319,-2.1 -2,-0.1 2,-0.5 -0.959 48.1 -95.0-151.6 170.5 -30.6 -2.7 -48.0 140 178 A D - 0 0 53 -2,-0.3 3,-0.4 317,-0.2 4,-0.4 -0.812 22.2-161.0 -93.2 127.0 -32.9 -2.8 -44.9 141 179 A F > + 0 0 1 -2,-0.5 4,-2.6 315,-0.5 5,-0.3 0.547 67.0 98.9 -79.3 -10.8 -36.4 -1.5 -45.4 142 180 A K H > S+ 0 0 49 1,-0.2 4,-2.3 314,-0.2 -1,-0.2 0.871 83.1 43.0 -49.9 -50.1 -37.1 -1.0 -41.7 143 181 A Q H > S+ 0 0 75 -3,-0.4 4,-3.1 2,-0.2 -1,-0.2 0.939 116.4 45.3 -63.5 -52.0 -36.4 2.8 -41.6 144 182 A L H > S+ 0 0 22 -4,-0.4 4,-3.0 2,-0.2 5,-0.3 0.933 113.5 49.2 -61.3 -47.6 -38.2 3.8 -44.8 145 183 A I H X S+ 0 0 2 -4,-2.6 4,-3.0 1,-0.2 5,-0.3 0.951 113.9 47.5 -55.8 -49.0 -41.3 1.7 -44.0 146 184 A T H X S+ 0 0 11 -4,-2.3 4,-2.6 -5,-0.3 5,-0.3 0.942 112.1 48.9 -56.4 -52.6 -41.4 3.2 -40.5 147 185 A N H X S+ 0 0 12 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.947 116.4 43.5 -49.3 -54.1 -40.9 6.8 -41.8 148 186 A A H X S+ 0 0 1 -4,-3.0 4,-0.8 2,-0.2 -2,-0.2 0.891 114.9 46.7 -64.0 -46.0 -43.7 6.3 -44.4 149 187 A V H >X S+ 0 0 1 -4,-3.0 3,-1.4 -5,-0.3 4,-0.8 0.959 111.1 50.9 -65.4 -49.3 -46.2 4.5 -42.2 150 188 A S H >X S+ 0 0 4 -4,-2.6 4,-2.5 1,-0.3 3,-0.8 0.848 101.9 63.4 -57.8 -37.0 -45.8 6.9 -39.3 151 189 A N H 3X S+ 0 0 2 -4,-1.9 4,-1.8 -5,-0.3 -1,-0.3 0.775 93.1 61.4 -60.3 -27.9 -46.4 9.9 -41.6 152 190 A I H S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.3 6,-1.0 0.865 99.3 57.5 -51.5 -39.7 -48.7 12.3 -38.4 155 193 A L H 3X5S+ 0 0 33 -4,-1.8 4,-0.7 4,-0.3 -1,-0.3 0.925 111.5 41.7 -55.3 -45.8 -51.1 13.9 -41.0 156 194 A I H <<5S+ 0 0 0 -4,-0.8 82,-2.3 -3,-0.5 -2,-0.2 0.818 125.3 32.8 -73.7 -31.8 -54.1 13.1 -38.7 157 195 A I H <5S+ 0 0 0 -4,-2.1 82,-1.8 80,-0.2 83,-0.3 0.909 136.5 18.2 -94.1 -49.4 -52.5 14.1 -35.4 158 196 A F H <5S- 0 0 9 -4,-2.4 -3,-0.2 2,-0.3 -2,-0.1 0.405 97.9-121.2-104.9 -5.0 -50.1 16.9 -36.2 159 197 A G S < - 0 0 75 -2,-0.3 3,-1.0 1,-0.1 -1,-0.1 -0.138 23.7-112.4 -71.3 167.3 -39.5 14.5 -44.1 164 202 A Y T 3 S+ 0 0 27 1,-0.2 -1,-0.1 3,-0.0 -17,-0.1 0.548 116.9 62.5 -78.1 -6.6 -37.3 11.3 -44.3 165 203 A E T 3 S+ 0 0 154 1,-0.1 2,-2.2 2,-0.0 -1,-0.2 0.526 73.2 106.2 -89.4 -7.6 -34.3 13.5 -43.2 166 204 A D <> + 0 0 47 -3,-1.0 4,-1.5 1,-0.2 3,-0.3 -0.437 39.8 165.4 -71.7 77.0 -36.0 14.3 -39.9 167 205 A T H > + 0 0 71 -2,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.654 65.8 66.3 -75.1 -14.9 -33.7 12.1 -37.7 168 206 A D H > S+ 0 0 49 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.941 105.5 41.7 -67.1 -48.2 -34.9 13.6 -34.4 169 207 A F H > S+ 0 0 7 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.886 113.8 54.1 -64.2 -39.7 -38.5 12.3 -34.9 170 208 A Q H X S+ 0 0 27 -4,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.882 105.8 52.4 -62.3 -40.6 -37.0 9.0 -36.1 171 209 A H H X S+ 0 0 48 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.897 106.8 53.1 -61.0 -43.5 -34.9 8.7 -32.9 172 210 A M H X S+ 0 0 3 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.871 109.6 48.6 -60.9 -37.9 -38.0 9.2 -30.8 173 211 A I H X S+ 0 0 6 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T 3< S+ 0 0 23 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.746 97.2 46.1 -61.5 -25.3 -42.5 -4.6 -22.3 184 222 A A T < S+ 0 0 15 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.412 91.3 121.3 -95.0 -2.3 -42.5 -8.4 -23.1 185 223 A S S X> S- 0 0 7 -3,-1.2 4,-1.9 -4,-0.3 3,-0.6 -0.256 72.4-128.8 -63.6 144.0 -39.1 -8.8 -21.3 186 224 A A H 3> S+ 0 0 48 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.909 112.2 63.9 -54.0 -41.1 -38.6 -11.2 -18.4 187 225 A S H 3> S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.856 105.4 43.3 -50.4 -38.9 -37.1 -8.1 -16.7 188 226 A V H <> S+ 0 0 4 -3,-0.6 4,-2.6 -6,-0.4 -1,-0.2 0.841 107.8 55.8 -82.7 -34.9 -40.4 -6.4 -16.9 189 227 A F H X S+ 0 0 40 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.909 114.5 43.9 -60.7 -39.6 -42.6 -9.4 -15.8 190 228 A L H X S+ 0 0 52 -4,-2.5 4,-3.8 2,-0.2 -2,-0.2 0.929 108.8 55.7 -67.5 -49.4 -40.3 -9.4 -12.7 191 229 A Y H < S+ 0 0 20 -4,-2.4 6,-0.2 -5,-0.3 -2,-0.2 0.919 110.7 45.9 -49.6 -46.3 -40.4 -5.6 -12.3 192 230 A N H < S+ 0 0 14 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.870 116.4 45.0 -66.5 -37.3 -44.3 -5.8 -12.2 193 231 A A H < S+ 0 0 19 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.928 132.3 20.4 -65.6 -46.8 -44.1 -8.8 -9.7 194 232 A F >< + 0 0 13 -4,-3.8 3,-2.5 1,-0.1 -1,-0.2 -0.715 67.1 176.3-130.0 76.6 -41.4 -7.0 -7.6 195 233 A P G > S+ 0 0 51 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.640 73.0 79.1 -67.3 -12.6 -41.4 -3.3 -8.2 196 234 A W G > S+ 0 0 140 1,-0.3 3,-2.5 2,-0.2 4,-0.3 0.745 71.7 83.4 -60.9 -22.6 -38.8 -2.8 -5.6 197 235 A I G X S+ 0 0 24 -3,-2.5 3,-1.7 1,-0.3 -1,-0.3 0.716 70.3 82.5 -48.7 -22.9 -36.5 -4.0 -8.4 198 236 A G G < S+ 0 0 20 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.743 76.5 66.3 -55.3 -27.7 -36.7 -0.3 -9.4 199 237 A I G < S+ 0 0 74 -3,-2.5 -1,-0.3 -4,-0.1 -2,-0.2 0.776 81.5 95.0 -63.7 -27.0 -34.0 0.5 -6.8 200 238 A L < - 0 0 94 -3,-1.7 6,-0.1 -4,-0.3 -3,-0.0 -0.535 65.9-156.9 -70.3 126.5 -31.6 -1.5 -9.0 201 239 A P + 0 0 79 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.693 68.4 67.6 -80.4 -19.9 -29.7 0.9 -11.3 202 240 A F S S+ 0 0 179 4,-0.1 3,-0.2 3,-0.0 2,-0.1 -0.697 73.5 50.2-100.9 153.1 -28.8 -1.6 -14.0 203 241 A G S >> S- 0 0 48 -2,-0.3 4,-1.6 1,-0.1 3,-1.1 -0.319 89.5 -56.1 117.6 172.0 -31.1 -3.5 -16.4 204 242 A K H 3> S+ 0 0 103 1,-0.3 4,-1.6 2,-0.2 -1,-0.1 0.694 121.3 61.4 -61.6 -26.4 -33.8 -3.4 -19.0 205 243 A H H 3> S+ 0 0 8 2,-0.2 4,-1.9 -3,-0.2 -1,-0.3 0.858 105.4 47.1 -68.9 -35.8 -36.4 -1.7 -16.7 206 244 A Q H <> S+ 0 0 44 -3,-1.1 4,-2.5 2,-0.2 5,-0.2 0.887 109.5 53.9 -73.0 -39.7 -34.1 1.4 -16.3 207 245 A Q H X S+ 0 0 76 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.905 110.1 49.0 -54.5 -41.9 -33.5 1.5 -20.0 208 246 A L H X S+ 0 0 5 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.894 112.1 45.7 -68.2 -43.3 -37.3 1.6 -20.4 209 247 A F H X S+ 0 0 26 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.873 114.1 49.1 -69.5 -38.4 -37.9 4.4 -17.9 210 248 A R H X S+ 0 0 119 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.936 112.3 48.4 -62.9 -49.7 -35.1 6.5 -19.3 211 249 A N H X S+ 0 0 11 -4,-2.4 4,-2.9 -5,-0.2 -2,-0.2 0.904 108.9 54.0 -55.1 -44.0 -36.6 5.9 -22.8 212 250 A A H X S+ 0 0 21 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.858 107.3 51.3 -65.2 -33.6 -40.0 6.9 -21.6 213 251 A A H X S+ 0 0 11 -4,-1.6 4,-2.1 2,-0.2 5,-0.2 0.982 111.8 45.2 -64.0 -57.0 -38.7 10.2 -20.2 214 252 A V H X S+ 0 0 13 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.921 115.8 48.4 -53.5 -43.5 -37.0 11.1 -23.5 215 253 A V H X S+ 0 0 6 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.915 108.3 53.4 -65.1 -44.3 -40.1 10.1 -25.4 216 254 A Y H X S+ 0 0 84 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.864 110.5 47.5 -57.6 -39.0 -42.5 12.1 -23.1 217 255 A D H X S+ 0 0 28 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.942 111.2 49.7 -72.9 -43.4 -40.5 15.3 -23.6 218 256 A F H X S+ 0 0 52 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.917 110.1 51.2 -60.2 -45.2 -40.3 14.9 -27.3 219 257 A L H X S+ 0 0 4 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.898 108.3 50.6 -61.8 -41.7 -44.0 14.3 -27.6 220 258 A S H X S+ 0 0 18 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.845 109.5 53.0 -65.9 -30.8 -44.9 17.4 -25.5 221 259 A R H X S+ 0 0 38 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.889 110.9 45.5 -68.9 -40.9 -42.6 19.5 -27.8 222 260 A L H X S+ 0 0 20 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 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47.7 -64.3 -46.3 -28.6 13.7 -21.7 682 255 B D H X S+ 0 0 32 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.960 113.4 48.0 -58.4 -53.4 -30.4 12.7 -24.9 683 256 B F H X S+ 0 0 53 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.898 110.8 49.9 -54.9 -48.9 -30.5 16.2 -26.2 684 257 B L H X S+ 0 0 4 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.936 107.3 53.1 -60.3 -46.6 -26.9 17.0 -25.5 685 258 B S H X S+ 0 0 17 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.832 108.5 51.2 -64.5 -29.5 -25.6 13.8 -27.3 686 259 B R H X S+ 0 0 40 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.882 110.4 49.3 -67.7 -39.8 -27.6 14.8 -30.4 687 260 B L H X S+ 0 0 24 -4,-1.8 4,-2.8 1,-0.2 -2,-0.2 0.938 110.4 50.0 -62.9 -46.1 -26.0 18.3 -30.4 688 261 B I H < S+ 0 0 10 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.830 110.6 50.3 -63.8 -34.6 -22.6 16.8 -30.0 689 262 B E H >< S+ 0 0 93 -4,-1.6 3,-1.4 -5,-0.2 -1,-0.2 0.950 114.2 43.8 -64.7 -51.7 -23.2 14.4 -33.0 690 263 B K H >< S+ 0 0 107 -4,-2.4 3,-1.5 1,-0.3 4,-0.4 0.895 108.7 58.1 -60.5 -41.3 -24.4 17.3 -35.2 691 264 B A T 3< S+ 0 0 19 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.447 109.0 46.4 -72.7 0.6 -21.6 19.6 -34.1 692 265 B S T X S+ 0 0 31 -3,-1.4 3,-1.0 -5,-0.1 -1,-0.3 0.230 79.2 97.7-125.2 13.8 -19.1 17.0 -35.3 693 266 B V T < S+ 0 0 110 -3,-1.5 2,-0.3 1,-0.2 -2,-0.1 0.966 93.7 38.5 -61.3 -51.5 -20.5 16.1 -38.8 694 267 B N T 3 S+ 0 0 148 -4,-0.4 2,-0.3 2,-0.1 -1,-0.2 -0.185 87.0 147.8 -95.7 41.4 -18.0 18.6 -40.5 695 268 B R < - 0 0 55 -3,-1.0 -3,-0.1 -2,-0.3 -4,-0.0 -0.598 35.8-159.1 -78.0 133.5 -15.1 17.8 -38.2 696 269 B K > - 0 0 152 3,-0.5 3,-2.3 -2,-0.3 -2,-0.1 -0.904 32.0-120.5-110.5 100.6 -11.6 18.0 -39.8 697 270 B P T 3 S+ 0 0 81 0, 0.0 9,-0.1 0, 0.0 8,-0.0 -0.023 91.0 8.4 -53.5 137.4 -9.5 15.8 -37.4 698 271 B Q T 3 S+ 0 0 152 7,-0.2 8,-0.0 1,-0.1 -3,-0.0 0.304 115.1 82.8 70.5 -3.7 -6.5 17.6 -35.7 699 272 B L S < S- 0 0 125 -3,-2.3 -3,-0.5 6,-0.0 2,-0.1 -0.715 74.6-167.0-119.2 77.3 -7.9 21.0 -37.1 700 273 B P - 0 0 35 0, 0.0 3,-0.1 0, 0.0 -5,-0.0 -0.382 24.2-172.3 -77.5 144.8 -10.5 21.7 -34.4 701 274 B Q - 0 0 136 1,-0.2 2,-0.3 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