==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-JUL-95 1FEC . COMPND 2 MOLECULE: TRYPANOTHIONE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CRITHIDIA FASCICULATA; . AUTHOR C.STRICKLAND,P.KARPLUS . 970 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 728 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 155 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 91 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 236 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.2 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 4 2 2 0 0 0 0 0 6 2 0 2 0 0 2 0 0 0 0 1 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 3 4 7 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 . 8 2 6 4 8 1 1 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 . 4 2 2 2 2 1 1 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 1 A S 0 0 165 0, 0.0 2,-0.3 0, 0.0 151,-0.0 0.000 360.0 360.0 360.0 168.3 22.7 -79.8 -16.6 2 2 A R - 0 0 93 1,-0.1 150,-0.2 2,-0.1 151,-0.1 -0.687 360.0-125.9 -96.9 151.7 19.4 -77.9 -16.3 3 3 A A S S+ 0 0 48 -2,-0.3 2,-0.4 148,-0.2 149,-0.2 0.823 98.7 33.0 -57.7 -38.5 16.7 -77.6 -19.0 4 4 A Y E -a 152 0A 21 147,-1.6 149,-2.4 1,-0.1 150,-0.2 -0.966 60.3-153.7-123.8 142.8 16.8 -73.8 -18.7 5 5 A D E S+ 0 0 48 24,-1.5 149,-2.3 -2,-0.4 2,-0.3 0.889 89.9 14.7 -76.6 -37.9 19.7 -71.4 -17.9 6 6 A L E -ab 154 30A 0 23,-2.5 25,-2.8 147,-0.2 2,-0.5 -0.991 54.8-168.7-145.2 138.9 17.1 -68.9 -16.6 7 7 A V E -ab 155 31A 0 147,-2.0 149,-2.4 -2,-0.3 2,-0.6 -0.984 14.5-162.9-123.4 122.2 13.5 -68.8 -15.5 8 8 A V E -ab 156 32A 0 23,-2.9 25,-2.9 -2,-0.5 2,-0.8 -0.900 7.3-154.2-105.5 118.9 12.0 -65.3 -14.9 9 9 A I E S+ab 157 33A 4 147,-2.6 149,-2.6 -2,-0.6 25,-0.1 -0.861 78.1 30.8 -93.7 113.9 8.8 -65.1 -12.9 10 10 A G - 0 0 10 23,-2.4 2,-0.6 -2,-0.8 24,-0.2 0.550 68.6-148.7 104.4 105.4 7.0 -61.9 -14.1 11 11 A A + 0 0 0 22,-0.4 37,-2.6 4,-0.2 23,-0.1 -0.355 58.6 112.9-100.0 56.9 7.6 -60.8 -17.7 12 12 A G S >>S- 0 0 8 -2,-0.6 4,-2.9 146,-0.5 5,-0.6 0.005 83.2 -43.1-105.5-148.9 7.4 -57.0 -17.1 13 13 A S H >5S+ 0 0 26 1,-0.2 4,-0.9 2,-0.2 5,-0.1 0.904 138.7 22.2 -48.1 -62.4 9.7 -54.0 -17.2 14 14 A G H >5S+ 0 0 5 2,-0.2 4,-2.9 3,-0.1 5,-0.2 0.913 125.5 51.6 -73.3 -45.9 12.7 -55.6 -15.5 15 15 A G H >5S+ 0 0 1 143,-0.3 4,-2.8 1,-0.2 5,-0.2 0.889 111.6 44.7 -60.6 -45.9 11.8 -59.3 -16.2 16 16 A L H X5S+ 0 0 17 -4,-2.9 4,-2.2 2,-0.2 5,-0.2 0.833 113.7 52.1 -69.8 -30.5 11.3 -58.9 -19.9 17 17 A E H X> S+F 44 0B 1 4,-2.1 4,-3.5 2,-0.1 3,-0.6 -0.416 79.3 34.6 109.5-178.3 -6.9 -55.9 -18.7 41 41 A P T 34 S+ 0 0 76 0, 0.0 -3,-0.0 0, 0.0 2,-0.0 -0.298 102.1 31.5 -44.8 135.8 -9.3 -58.0 -16.6 42 42 A P T 34 S+ 0 0 93 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.960 141.1 5.1 -92.6 -25.1 -8.8 -60.5 -15.2 43 43 A H T <4 S- 0 0 55 -3,-0.6 2,-1.8 1,-0.2 -4,-0.1 0.673 77.3-157.5 -95.1 -12.2 -5.1 -60.0 -14.2 44 44 A Y B < S+F 40 0B 34 -4,-3.5 -4,-2.1 -6,-0.2 -1,-0.2 -0.553 72.9 64.4 74.8 -76.5 -4.7 -56.4 -15.5 45 45 A A S S+ 0 0 8 -2,-1.8 2,-0.2 -6,-0.2 5,-0.2 -0.418 71.8 168.3 -71.0 158.9 -0.9 -56.4 -15.9 46 46 A A > - 0 0 0 3,-0.5 3,-3.1 -9,-0.1 -9,-0.2 -0.802 48.5 -32.3-156.3-176.4 0.2 -58.9 -18.6 47 47 A L T 3 S+ 0 0 9 -11,-2.4 -35,-0.2 1,-0.3 62,-0.1 -0.369 129.4 45.3 -50.5 122.5 3.3 -59.8 -20.6 48 48 A G T 3 S- 0 0 3 -37,-2.6 4,-0.4 4,-0.1 -1,-0.3 -0.094 114.0-111.9 125.6 -30.4 5.0 -56.4 -20.9 49 49 A G <> - 0 0 5 -3,-3.1 4,-1.9 -37,-0.3 -3,-0.5 -0.382 39.8 -56.7 99.5-179.0 4.5 -55.5 -17.3 50 50 A T H > S+ 0 0 36 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.872 128.0 58.4 -69.2 -36.3 2.5 -53.0 -15.3 51 51 A a H > S+ 0 0 4 4,-0.2 6,-2.1 1,-0.2 4,-0.7 0.933 112.3 37.8 -62.1 -47.1 4.0 -50.0 -17.1 52 52 A V H 4 S+ 0 0 19 -4,-0.4 -1,-0.2 5,-0.2 -2,-0.2 0.887 129.4 30.6 -71.0 -40.9 2.8 -51.2 -20.6 53 53 A N H < S- 0 0 0 -4,-1.9 -3,-0.2 -7,-0.2 -2,-0.2 0.937 139.5 -2.3 -89.7 -49.9 -0.5 -52.5 -19.4 54 54 A V H < S+ 0 0 6 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 -0.293 121.9 48.7-139.8 44.3 -2.0 -50.7 -16.4 55 55 A G S X S- 0 0 13 -4,-0.7 4,-2.7 -6,-0.1 5,-0.3 -0.380 105.1 -2.6-148.1-133.1 0.8 -48.1 -15.6 56 56 A a H > S+ 0 0 25 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.818 123.7 51.0 -37.8 -56.6 3.0 -45.5 -17.1 57 57 A V H > S+ 0 0 21 -6,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.942 118.6 31.2 -57.2 -62.5 1.9 -46.0 -20.7 58 58 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.890 118.7 57.7 -64.5 -35.1 -2.0 -45.8 -20.4 59 59 A K H X S+ 0 0 19 -4,-2.7 4,-2.8 -8,-0.2 5,-0.2 0.942 107.0 47.2 -56.5 -52.1 -1.7 -43.4 -17.5 60 60 A K H X S+ 0 0 34 -4,-2.8 4,-2.6 -5,-0.3 -1,-0.2 0.897 111.0 51.3 -57.9 -43.1 0.3 -40.9 -19.6 61 61 A L H X S+ 0 0 9 -4,-1.6 4,-2.0 -5,-0.2 -1,-0.2 0.894 111.9 47.7 -64.1 -34.7 -2.1 -41.1 -22.5 62 62 A M H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.899 110.7 50.9 -74.3 -37.7 -5.0 -40.4 -20.1 63 63 A V H X S+ 0 0 6 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.916 108.6 51.9 -63.3 -43.7 -3.1 -37.5 -18.6 64 64 A T H X S+ 0 0 23 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.938 111.0 48.4 -57.2 -47.1 -2.5 -36.1 -22.0 65 65 A G H >< S+ 0 0 0 -4,-2.0 3,-0.9 1,-0.2 4,-0.3 0.914 109.6 51.9 -58.3 -46.3 -6.3 -36.4 -22.7 66 66 A A H >X S+ 0 0 0 -4,-2.5 3,-1.9 1,-0.2 4,-0.5 0.852 99.2 65.6 -58.6 -38.8 -7.2 -34.7 -19.4 67 67 A N H >X S+ 0 0 36 -4,-2.3 4,-2.2 1,-0.3 3,-0.6 0.797 85.2 72.8 -57.4 -28.4 -4.9 -31.7 -20.3 68 68 A Y H S+ 0 0 42 -3,-1.9 4,-1.6 -4,-0.3 -1,-0.2 0.976 109.6 35.4 -62.8 -52.2 -9.8 -29.5 -20.7 70 70 A D H < S+ 0 0 93 -4,-1.6 3,-1.1 -5,-0.3 4,-0.4 0.916 109.5 52.3 -65.9 -46.0 -10.2 -23.5 -22.2 74 74 A E H >< S+ 0 0 6 -4,-3.2 3,-0.6 1,-0.2 4,-0.4 0.721 92.1 77.1 -63.0 -20.3 -7.0 -21.4 -22.5 75 75 A S G ><>S+ 0 0 0 -4,-1.3 5,-1.9 -3,-0.4 3,-1.2 0.787 80.0 69.9 -62.7 -30.5 -7.4 -21.0 -26.3 76 76 A A G X 5S+ 0 0 51 -3,-1.1 3,-2.1 -4,-0.4 -1,-0.2 0.893 92.3 55.9 -57.6 -45.3 -10.1 -18.3 -25.8 77 77 A G G < 5S+ 0 0 27 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.705 104.8 54.7 -60.1 -21.9 -7.7 -15.7 -24.5 78 78 A F G < 5S- 0 0 1 -3,-1.2 -1,-0.3 -4,-0.4 501,-0.2 0.235 131.6 -92.1 -94.9 13.4 -5.6 -16.2 -27.7 79 79 A G T < 5S+ 0 0 2 -3,-2.1 496,-2.7 1,-0.2 2,-0.9 0.654 75.5 146.7 91.5 8.3 -8.7 -15.4 -29.8 80 80 A W E < -G 574 0C 9 -5,-1.9 2,-0.5 494,-0.2 -1,-0.2 -0.757 26.4-170.5 -85.1 105.9 -10.1 -18.9 -30.4 81 81 A E E +G 573 0C 105 492,-2.4 492,-2.6 -2,-0.9 2,-0.3 -0.893 20.8 141.6 -99.5 131.6 -13.8 -18.5 -30.6 82 82 A L - 0 0 20 -2,-0.5 2,-1.5 490,-0.2 490,-0.1 -0.954 65.1 -72.9-156.8 164.7 -15.9 -21.7 -30.6 83 83 A D >> - 0 0 67 485,-0.5 3,-1.4 -2,-0.3 4,-0.6 -0.481 45.9-170.1 -67.0 95.3 -19.2 -22.9 -29.1 84 84 A R G >4 S+ 0 0 84 -2,-1.5 3,-0.5 1,-0.3 -1,-0.2 0.742 81.2 60.9 -62.1 -24.7 -18.0 -23.2 -25.5 85 85 A E G 34 S+ 0 0 131 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.775 96.9 61.4 -72.8 -25.5 -21.2 -25.0 -24.5 86 86 A S G <4 S+ 0 0 18 -3,-1.4 2,-0.4 482,-0.1 -1,-0.2 0.654 76.8 107.2 -73.9 -15.4 -20.4 -27.8 -27.0 87 87 A V << + 0 0 21 -4,-0.6 480,-0.2 -3,-0.5 478,-0.0 -0.460 43.7 153.3 -71.0 119.9 -17.2 -28.8 -25.3 88 88 A R E -H 566 0D 146 478,-3.0 478,-2.9 -2,-0.4 123,-0.1 -0.985 42.0-116.8-153.2 138.9 -17.6 -32.1 -23.5 89 89 A P E -H 565 0D 37 0, 0.0 2,-0.3 0, 0.0 476,-0.2 -0.374 16.8-159.4 -71.2 147.5 -15.4 -35.1 -22.4 90 90 A N >> - 0 0 41 474,-2.5 4,-1.4 473,-0.2 3,-0.7 -0.771 9.7-178.4-131.9 80.5 -16.1 -38.5 -23.9 91 91 A W H 3> S+ 0 0 11 -2,-0.3 4,-2.8 118,-0.3 5,-0.2 0.836 78.3 58.2 -46.9 -46.0 -14.5 -41.1 -21.5 92 92 A K H 3> S+ 0 0 128 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.870 106.4 49.4 -60.3 -35.5 -15.4 -44.2 -23.5 93 93 A A H <> S+ 0 0 20 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.879 109.7 52.1 -72.8 -31.2 -13.6 -42.8 -26.5 94 94 A L H X S+ 0 0 4 -4,-1.4 4,-2.7 469,-0.2 5,-0.2 0.965 112.0 45.9 -63.0 -52.4 -10.5 -42.1 -24.3 95 95 A I H X S+ 0 0 14 -4,-2.8 4,-3.0 1,-0.2 -2,-0.2 0.923 112.8 49.5 -57.6 -47.5 -10.6 -45.7 -23.0 96 96 A A H X S+ 0 0 45 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.893 111.5 48.6 -59.3 -46.5 -11.1 -47.2 -26.4 97 97 A A H X S+ 0 0 21 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.934 114.1 46.5 -59.7 -46.0 -8.2 -45.2 -27.9 98 98 A K H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.911 111.3 52.4 -62.5 -45.0 -5.9 -46.2 -24.9 99 99 A N H X S+ 0 0 43 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.927 109.0 49.4 -57.4 -48.2 -7.0 -49.9 -25.2 100 100 A K H X S+ 0 0 168 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.840 112.3 48.6 -58.3 -38.1 -6.1 -49.9 -28.9 101 101 A A H X S+ 0 0 16 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.927 113.9 44.6 -68.2 -51.9 -2.7 -48.4 -28.2 102 102 A V H >X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 3,-0.6 0.911 111.4 54.0 -60.6 -43.3 -1.9 -50.8 -25.4 103 103 A S H 3X S+ 0 0 26 -4,-2.9 4,-2.8 -5,-0.3 -1,-0.2 0.891 102.4 57.6 -60.2 -38.1 -3.1 -53.8 -27.4 104 104 A G H 3X S+ 0 0 41 -4,-1.5 4,-0.5 1,-0.2 -1,-0.2 0.853 108.4 46.8 -62.1 -30.7 -0.8 -52.8 -30.3 105 105 A I H XX S+ 0 0 36 -4,-1.0 3,-1.2 -3,-0.6 4,-1.0 0.909 108.8 54.3 -74.4 -44.9 2.1 -53.1 -27.8 106 106 A N H >< S+ 0 0 11 -4,-2.6 3,-1.0 1,-0.3 4,-0.4 0.946 108.2 51.8 -52.0 -45.5 0.8 -56.5 -26.6 107 107 A D H >X S+ 0 0 94 -4,-2.8 4,-0.5 1,-0.2 3,-0.5 0.668 97.2 66.0 -64.7 -23.4 0.8 -57.6 -30.2 108 108 A S H XX S+ 0 0 66 -3,-1.2 4,-1.6 -4,-0.5 3,-0.6 0.822 88.0 68.6 -71.8 -28.1 4.4 -56.6 -30.8 109 109 A Y H S+ 0 0 127 -3,-0.5 4,-2.4 -4,-0.4 -1,-0.2 0.937 105.8 38.7 -56.3 -47.8 4.6 -62.0 -30.7 111 111 A G H < S+ 0 0 28 -4,-2.5 3,-1.7 2,-0.2 6,-0.3 0.905 114.5 54.5 -75.8 -40.2 9.5 -63.9 -29.1 114 114 A A H 3< S+ 0 0 80 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.872 111.2 46.5 -61.5 -36.0 9.4 -65.4 -32.5 115 115 A D T 3< S+ 0 0 135 -4,-2.8 2,-0.5 1,-0.2 -1,-0.3 0.382 99.3 78.5 -89.7 7.1 12.5 -63.6 -33.5 116 116 A T S X S- 0 0 10 -3,-1.7 3,-2.4 3,-0.2 -1,-0.2 -0.774 72.0-149.3-122.9 92.3 14.4 -64.5 -30.3 117 117 A E T 3 S+ 0 0 162 -2,-0.5 3,-0.1 1,-0.3 -90,-0.1 -0.269 85.3 18.0 -58.8 132.3 15.8 -68.1 -30.3 118 118 A G T 3 S+ 0 0 30 1,-0.2 -88,-2.7 -89,-0.1 2,-0.6 0.304 99.3 110.1 86.3 -6.1 15.9 -69.6 -26.9 119 119 A L E < +c 30 0A 6 -3,-2.4 2,-0.4 -6,-0.3 -1,-0.2 -0.908 45.4 176.5-104.3 122.1 13.4 -67.0 -25.4 120 120 A T E -c 31 0A 53 -90,-2.3 -88,-2.8 -2,-0.6 2,-0.4 -0.980 24.9-139.0-132.7 145.0 10.0 -68.5 -24.6 121 121 A F E -c 32 0A 45 -2,-0.4 2,-0.4 -90,-0.2 -88,-0.2 -0.842 16.1-168.2-100.7 131.7 6.8 -67.2 -23.0 122 122 A H E -c 33 0A 15 -90,-2.5 -88,-1.8 -2,-0.4 2,-0.7 -0.990 14.1-141.1-122.4 124.8 5.0 -69.4 -20.5 123 123 A Q E +c 34 0A 89 -2,-0.4 2,-0.3 -90,-0.2 -88,-0.2 -0.804 54.3 49.8 -98.8 115.3 1.5 -68.4 -19.5 124 124 A G S S- 0 0 8 -90,-2.6 2,-0.5 -2,-0.7 14,-0.2 -0.934 88.5 -42.1 157.2-176.1 0.4 -68.9 -15.9 125 125 A F E -I 137 0E 30 12,-2.2 12,-3.2 -2,-0.3 2,-0.2 -0.751 53.5-146.5 -82.1 117.4 1.1 -68.4 -12.2 126 126 A G E +I 136 0E 8 -2,-0.5 2,-0.3 10,-0.2 10,-0.2 -0.590 24.6 165.4 -87.2 145.6 4.7 -69.0 -11.4 127 127 A A E -I 135 0E 1 8,-1.7 8,-3.0 -2,-0.2 2,-0.4 -0.976 35.7-103.0-154.3 156.2 5.7 -70.5 -8.0 128 128 A L E +I 134 0E 1 165,-2.9 6,-0.2 -2,-0.3 169,-0.2 -0.724 26.2 173.2 -90.6 130.5 8.8 -72.1 -6.4 129 129 A Q E S- 0 0 91 4,-2.8 2,-0.3 1,-0.6 -1,-0.2 0.735 80.0 -41.7 -93.7 -40.9 9.1 -75.9 -5.8 130 130 A D E > S-I 133 0E 59 3,-1.3 3,-1.4 168,-0.1 -1,-0.6 -0.915 81.1 -64.9-168.7-174.9 12.7 -75.4 -4.7 131 131 A N T 3 S+ 0 0 52 166,-0.3 167,-0.1 -2,-0.3 3,-0.1 0.589 133.8 38.0 -64.7 -8.0 15.8 -73.3 -5.8 132 132 A H T 3 S+ 0 0 36 1,-0.1 20,-2.8 19,-0.0 2,-0.4 0.399 109.0 65.8-122.9 10.9 15.9 -75.2 -9.1 133 133 A T E < -IJ 130 151E 15 -3,-1.4 -4,-2.8 18,-0.2 -3,-1.3 -0.974 51.0-173.3-142.1 127.4 12.3 -75.7 -10.0 134 134 A V E -IJ 128 150E 0 16,-2.8 16,-2.7 -2,-0.4 2,-0.3 -0.958 14.7-149.9-119.2 125.4 9.5 -73.3 -10.9 135 135 A L E -IJ 127 149E 14 -8,-3.0 -8,-1.7 -2,-0.5 2,-0.6 -0.664 3.0-151.4 -91.0 145.4 5.9 -74.5 -11.3 136 136 A V E -IJ 126 148E 0 12,-2.8 11,-2.8 -2,-0.3 12,-1.6 -0.952 28.6-174.2-114.7 102.6 3.5 -72.8 -13.7 137 137 A R E -IJ 125 146E 16 -12,-3.2 -12,-2.2 -2,-0.6 9,-0.2 -0.513 36.7-111.1 -97.5 169.9 0.0 -73.3 -12.2 138 138 A E S S- 0 0 114 7,-2.2 2,-0.3 -14,-0.2 8,-0.1 0.819 92.6 -8.9 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124.3 66.5 -57.8 -37.6 -5.8 -48.0 -10.5 178 178 A N H 4 S+ 0 0 3 1,-0.2 3,-0.3 2,-0.2 -1,-0.2 0.930 110.2 32.6 -48.0 -54.2 -6.3 -51.4 -12.1 179 179 A E H >> S+ 0 0 58 -3,-0.4 3,-2.7 1,-0.2 4,-0.6 0.850 107.1 70.4 -76.4 -32.9 -10.1 -51.0 -12.4 180 180 A A H >< S+ 0 0 0 -4,-2.1 3,-0.8 1,-0.3 -1,-0.2 0.842 93.3 60.6 -53.1 -32.0 -9.9 -47.2 -12.9 181 181 A F T 3< S+ 0 0 2 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.567 111.8 36.9 -72.1 -11.8 -8.4 -48.1 -16.4 182 182 A Y T <4 S+ 0 0 42 -3,-2.7 -1,-0.2 -4,-0.1 -2,-0.2 0.347 77.7 143.5-124.6 6.4 -11.5 -49.9 -17.4 183 183 A L << - 0 0 32 -3,-0.8 3,-0.1 -4,-0.6 -88,-0.1 -0.129 47.6-140.0 -49.0 137.5 -14.3 -47.9 -15.9 184 184 A D S S+ 0 0 145 1,-0.2 2,-0.3 -89,-0.0 -1,-0.1 0.808 83.4 15.9 -72.6 -30.9 -17.3 -47.8 -18.2 185 185 A E S S- 0 0 158 -94,-0.1 -1,-0.2 -93,-0.1 25,-0.1 -0.979 86.2-103.3-141.2 155.8 -18.0 -44.2 -17.5 186 186 A A - 0 0 20 -2,-0.3 25,-0.2 23,-0.2 2,-0.1 -0.588 46.8-112.6 -76.4 136.1 -16.1 -41.3 -15.9 187 187 A P - 0 0 6 0, 0.0 3,-0.2 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A Y H > S+ 0 0 84 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.766 119.3 54.0 -64.4 -36.3 1.6 -39.8 -7.1 198 198 A I H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.910 110.6 48.2 -65.4 -41.4 -0.9 -42.3 -8.6 199 199 A S H > S+ 0 0 0 84,-0.4 4,-2.4 -3,-0.4 -2,-0.2 0.950 113.4 46.8 -61.3 -47.9 -3.7 -40.8 -6.6 200 200 A I H X S+ 0 0 1 -4,-1.9 4,-1.9 1,-0.2 168,-0.2 0.910 112.5 51.5 -64.2 -42.5 -2.8 -37.3 -7.6 201 201 A E H X S+ 0 0 3 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.895 111.7 45.1 -62.7 -41.2 -2.5 -38.3 -11.2 202 202 A F H X S+ 0 0 2 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.849 105.8 61.0 -71.1 -32.6 -5.9 -40.0 -11.3 203 203 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.959 107.3 46.1 -58.5 -44.6 -7.5 -37.0 -9.5 204 204 A G H X S+ 0 0 6 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.865 112.5 50.1 -66.7 -36.2 -6.5 -34.8 -12.4 205 205 A I H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 3,-0.3 0.953 114.9 42.7 -65.5 -49.9 -7.7 -37.4 -15.0 206 206 A F H X S+ 0 0 1 -4,-3.1 4,-1.5 1,-0.2 -2,-0.2 0.889 108.4 60.9 -64.4 -37.4 -11.1 -37.7 -13.2 207 207 A N H < S+ 0 0 2 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.841 109.3 42.7 -59.9 -33.1 -11.3 -33.9 -12.7 208 208 A A H < S+ 0 0 4 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.802 117.2 41.3 -82.8 -36.0 -11.2 -33.4 -16.5 209 209 A Y H < S+ 0 0 5 -4,-1.6 -118,-0.3 -5,-0.1 -23,-0.2 0.533 85.8 115.4 -90.7 -7.8 -13.5 -36.1 -17.8 210 210 A K S < S- 0 0 39 -4,-1.5 -22,-0.2 -5,-0.2 2,-0.1 -0.254 77.0-100.8 -61.5 149.0 -16.3 -35.7 -15.1 211 211 A A > - 0 0 55 -25,-0.2 3,-1.7 1,-0.1 -1,-0.1 -0.482 53.1 -87.0 -69.3 143.8 -19.7 -34.5 -16.3 212 212 A R T 3 S+ 0 0 163 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.261 122.0 40.3 -55.3 137.1 -20.2 -30.8 -15.6 213 213 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.261 96.3 127.8 100.1 -3.9 -21.6 -30.3 -12.1 214 214 A G < - 0 0 10 -3,-1.7 -1,-0.3 -7,-0.1 2,-0.3 -0.161 43.9-153.0 -78.1 175.2 -19.1 -33.0 -11.0 215 215 A Q E -p 189 0H 57 -27,-2.4 -25,-2.4 -3,-0.1 2,-0.5 -0.977 9.5-159.6-155.7 138.2 -16.6 -33.1 -8.2 216 216 A V E -pr 190 246H 1 29,-0.5 31,-2.2 -2,-0.3 2,-0.4 -0.963 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0.688 100.3 58.6 -83.9 -17.6 -1.1 -17.7 -18.7 401 401 A N H << S+ 0 0 90 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.872 113.7 40.9 -76.0 -29.6 -2.1 -14.2 -17.8 402 402 A I H < S+ 0 0 30 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.856 114.8 49.3 -81.1 -41.1 -3.6 -14.1 -21.4 403 403 A S H < S- 0 0 13 -4,-2.0 -326,-0.3 -5,-0.1 -1,-0.2 0.757 110.4-121.2 -69.2 -27.0 -5.1 -17.6 -21.2 404 404 A G S < S+ 0 0 48 -4,-1.2 2,-1.9 -5,-0.1 3,-0.2 0.267 80.8 118.4 104.3 -12.3 -6.7 -16.8 -17.9 405 405 A S > + 0 0 1 1,-0.2 3,-2.1 -6,-0.2 -4,-0.1 -0.363 31.0 160.3 -87.1 66.3 -5.0 -19.7 -16.0 406 406 A T T 3 + 0 0 85 -2,-1.9 -1,-0.2 1,-0.3 -5,-0.1 0.631 60.8 68.4 -64.6 -16.9 -3.3 -17.2 -13.7 407 407 A Y T 3 + 0 0 47 -3,-0.2 2,-2.2 1,-0.1 -1,-0.3 0.491 69.6 108.5 -80.6 -4.0 -2.6 -19.8 -11.0 408 408 A K < + 0 0 13 -3,-2.1 -1,-0.1 -8,-0.1 2,-0.1 -0.376 47.1 171.8 -81.1 68.5 -0.1 -21.6 -13.3 409 409 A K - 0 0 72 -2,-2.2 2,-0.5 -13,-0.2 -13,-0.2 -0.436 25.0-142.6 -75.3 142.1 3.2 -20.6 -11.5 410 410 A F E -W 395 0J 6 -15,-3.2 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-18,-2.2 -18,-2.2 -2,-0.4 -58,-0.2 -0.999 46.7 51.8-131.3 134.4 6.9 -27.8 -11.0 430 430 A G S > S- 0 0 4 -60,-3.2 3,-2.1 -2,-0.4 -20,-0.1 -0.492 90.4 -28.3 127.4 166.6 5.0 -26.7 -14.2 431 431 A D T 3 S+ 0 0 64 1,-0.3 32,-0.1 -2,-0.2 -2,-0.1 -0.150 125.1 13.8 -51.6 134.2 4.5 -27.7 -17.8 432 432 A S T >> S+ 0 0 30 -61,-0.1 4,-2.6 31,-0.0 3,-0.8 0.287 85.7 122.5 79.8 -4.1 7.5 -29.5 -19.4 433 433 A S H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.3 5,-0.1 0.843 72.2 54.1 -58.8 -34.5 9.2 -30.2 -16.1 434 434 A P H 3> S+ 0 0 6 0, 0.0 4,-0.7 0, 0.0 -1,-0.3 0.841 112.3 46.2 -62.6 -33.0 9.3 -34.0 -16.7 435 435 A E H <4 S+ 0 0 18 -3,-0.8 4,-0.5 2,-0.2 3,-0.5 0.910 113.9 46.9 -75.2 -42.5 11.0 -33.2 -20.1 436 436 A I H >X S+ 0 0 0 -4,-2.6 4,-0.9 1,-0.2 3,-0.6 0.872 103.1 62.0 -67.5 -41.0 13.5 -30.8 -18.6 437 437 A I H 3X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.783 86.1 75.2 -61.4 -24.5 14.5 -33.0 -15.7 438 438 A Q H 3X S+ 0 0 0 -4,-0.7 4,-1.0 -3,-0.5 -1,-0.2 0.894 101.7 38.7 -56.7 -51.2 15.9 -35.8 -17.8 439 439 A S H <> S+ 0 0 0 -3,-0.6 4,-2.0 -4,-0.5 -1,-0.3 0.763 108.5 63.3 -72.6 -23.7 19.1 -33.9 -18.8 440 440 A V H X S+ 0 0 0 -4,-0.9 4,-2.3 1,-0.2 5,-0.2 0.931 101.1 53.6 -61.3 -42.2 19.4 -32.5 -15.3 441 441 A A H X S+ 0 0 2 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.863 104.0 54.9 -59.5 -41.4 19.8 -36.1 -14.2 442 442 A I H X S+ 0 0 0 -4,-1.0 4,-1.7 1,-0.2 -1,-0.2 0.955 111.8 43.8 -57.9 -46.4 22.7 -36.5 -16.7 443 443 A C H <>S+ 0 0 0 -4,-2.0 5,-2.3 1,-0.2 -2,-0.2 0.843 110.0 53.7 -71.4 -34.0 24.6 -33.5 -15.2 444 444 A L H ><5S+ 0 0 3 -4,-2.3 3,-1.6 2,-0.2 -1,-0.2 0.898 107.7 51.7 -65.4 -37.2 24.0 -34.5 -11.6 445 445 A K H 3<5S+ 0 0 59 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.917 107.2 55.7 -62.8 -37.0 25.5 -37.9 -12.4 446 446 A M T 3<5S- 0 0 48 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.446 122.9-108.8 -73.3 0.3 28.4 -35.9 -13.8 447 447 A G T < 5 - 0 0 25 -3,-1.6 -3,-0.2 1,-0.1 -2,-0.1 0.817 48.4-168.3 75.9 33.4 28.9 -34.1 -10.5 448 448 A A < - 0 0 1 -5,-2.3 -25,-2.1 -26,-0.1 2,-0.3 -0.078 7.0-150.4 -55.6 147.4 27.6 -30.7 -11.7 449 449 A K B >> -Y 422 0J 89 -27,-0.3 4,-1.1 -33,-0.1 3,-0.9 -0.748 31.6-101.3-114.6 165.9 28.1 -27.6 -9.5 450 450 A I H >> S+ 0 0 10 -29,-2.5 4,-2.2 -2,-0.3 3,-0.6 0.878 120.5 59.6 -58.8 -34.4 25.8 -24.6 -9.4 451 451 A S H 3> S+ 0 0 38 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.834 97.3 60.2 -64.9 -29.0 28.1 -22.6 -11.6 452 452 A D H <4 S+ 0 0 38 -3,-0.9 4,-0.5 2,-0.2 -1,-0.3 0.894 107.6 47.4 -64.2 -36.9 27.7 -25.2 -14.4 453 453 A F H X< S+ 0 0 0 -4,-1.1 3,-1.1 -3,-0.6 -2,-0.2 0.982 117.5 39.0 -66.7 -54.9 24.0 -24.3 -14.3 454 454 A Y H 3< S+ 0 0 60 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.708 108.9 59.3 -76.3 -14.9 24.4 -20.5 -14.3 455 455 A N T 3< S+ 0 0 82 -4,-2.5 2,-0.3 -5,-0.2 -1,-0.3 0.659 85.8 97.2 -83.1 -12.6 27.3 -20.4 -16.8 456 456 A T S < S- 0 0 6 -3,-1.1 2,-0.2 -4,-0.5 471,-0.1 -0.609 83.5-118.0 -77.5 134.8 25.1 -22.1 -19.4 457 457 A I - 0 0 12 -2,-0.3 390,-0.4 388,-0.2 364,-0.1 -0.483 31.6-115.8 -75.2 138.4 23.5 -19.7 -21.8 458 458 A G - 0 0 13 -2,-0.2 2,-0.5 362,-0.1 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