==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 25-MAR-12 4AOA . COMPND 2 MOLECULE: BETA-PHENYLALANINE AMINOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VARIOVORAX PARADOXUS; . AUTHOR C.G.CRISMARU,G.G.WYBENGA,W.SZYMANSKI,H.J.WIJMA,B.WU,S.DEWILD . 862 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28325.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 615 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 82 9.5 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 . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 1 0.1 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 . 45 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 294 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 2 0 0 0 0 4 2 2 4 2 1 2 3 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 2 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 . 6 2 4 2 6 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 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 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 5 A A > 0 0 102 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -48.6 102.8 85.6 2.5 2 6 A I H > + 0 0 31 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.908 360.0 54.6 -67.5 -41.5 99.9 87.0 4.6 3 7 A D H > S+ 0 0 106 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.908 110.9 45.3 -54.3 -46.0 97.5 84.6 2.9 4 8 A Q H > S+ 0 0 120 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.903 111.3 51.2 -67.0 -45.3 99.7 81.6 3.8 5 9 A A H X S+ 0 0 23 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.881 112.2 48.7 -58.5 -38.0 100.2 82.8 7.4 6 10 A L H X S+ 0 0 19 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.904 110.1 49.8 -70.6 -41.8 96.4 83.1 7.7 7 11 A A H X S+ 0 0 52 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.866 110.6 51.2 -63.7 -37.7 95.8 79.7 6.1 8 12 A D H X S+ 0 0 86 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.891 108.7 51.4 -64.7 -41.2 98.3 78.2 8.6 9 13 A A H X S+ 0 0 19 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.909 109.3 50.0 -62.1 -44.5 96.5 79.9 11.5 10 14 A Y H X S+ 0 0 64 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.910 112.7 47.8 -56.9 -48.3 93.1 78.4 10.4 11 15 A R H X S+ 0 0 177 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.949 114.1 44.9 -57.5 -56.1 94.7 75.0 10.2 12 16 A R H X S+ 0 0 154 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.898 115.7 47.7 -56.5 -46.1 96.3 75.1 13.6 13 17 A F H X S+ 0 0 9 -4,-2.7 4,-0.6 -5,-0.2 -1,-0.2 0.887 112.7 49.2 -64.7 -42.7 93.2 76.6 15.2 14 18 A T H >< S+ 0 0 33 -4,-2.6 3,-0.9 -5,-0.2 -2,-0.2 0.926 111.4 48.2 -61.7 -47.6 91.0 73.9 13.5 15 19 A D H 3< S+ 0 0 119 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.802 111.2 51.2 -67.0 -29.7 93.2 71.0 14.6 16 20 A A H 3< S+ 0 0 44 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.572 114.6 43.0 -83.1 -11.9 93.4 72.3 18.2 17 21 A N S+ 0 0 52 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.842 76.1 55.2 -70.9 -30.1 87.6 69.7 17.1 19 23 A A H > S+ 0 0 22 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.894 108.5 48.8 -66.9 -39.9 84.9 69.7 19.9 20 24 A S H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.871 111.2 51.3 -62.9 -38.9 84.2 73.4 19.2 21 25 A Q H X S+ 0 0 71 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.914 111.1 46.7 -64.3 -44.8 84.0 72.6 15.5 22 26 A R H X S+ 0 0 161 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.872 111.9 51.1 -65.1 -39.6 81.5 69.7 16.1 23 27 A Q H X S+ 0 0 57 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.907 109.8 51.3 -62.4 -42.5 79.4 71.9 18.4 24 28 A F H X S+ 0 0 7 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.923 108.8 48.9 -61.2 -48.8 79.3 74.6 15.7 25 29 A E H < S+ 0 0 118 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.869 114.3 46.2 -61.9 -38.7 78.1 72.3 12.9 26 30 A A H >< S+ 0 0 62 -4,-1.8 3,-0.8 1,-0.2 4,-0.3 0.858 113.4 48.8 -71.1 -36.1 75.4 70.8 15.1 27 31 A Q H >X S+ 0 0 5 -4,-2.1 3,-1.3 1,-0.2 4,-1.2 0.770 94.3 74.5 -76.0 -27.1 74.2 74.3 16.3 28 32 A A T 3< S+ 0 0 16 -4,-1.9 5,-0.4 1,-0.3 6,-0.3 0.676 84.2 70.0 -59.8 -19.8 74.1 75.7 12.7 29 33 A R T <4 S+ 0 0 180 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.863 110.1 27.0 -64.2 -37.9 70.9 73.7 12.2 30 34 A Y T <4 S+ 0 0 26 -3,-1.3 525,-2.0 -4,-0.3 -2,-0.2 0.525 123.4 42.7-110.9 -10.5 68.8 75.8 14.5 31 35 A M S >< S- 0 0 0 -4,-1.2 3,-2.9 523,-0.2 2,-0.2 -0.998 96.3 -97.5-137.4 137.7 70.5 79.3 14.4 32 36 A P G > S- 0 0 0 0, 0.0 3,-1.4 0, 0.0 -3,-0.1 -0.371 112.3 -7.0 -62.1 119.2 71.8 81.0 11.3 33 37 A G G 3 S- 0 0 0 -5,-0.4 -5,-0.2 1,-0.2 3,-0.1 0.811 122.2 -74.6 61.2 31.5 75.5 80.2 11.3 34 38 A A G < S+ 0 0 0 -3,-2.9 2,-0.4 -7,-0.3 -1,-0.2 0.650 105.4 133.6 60.9 20.3 75.0 78.7 14.8 35 39 A N < + 0 0 0 -3,-1.4 -1,-0.2 -7,-0.1 3,-0.1 -0.822 40.9 163.7-124.1 136.7 74.7 82.3 15.9 36 40 A S S S+ 0 0 1 -2,-0.4 2,-0.2 1,-0.3 -1,-0.1 0.249 84.3 39.9-123.4 6.3 72.5 84.5 18.1 37 41 A R S > S- 0 0 3 1,-0.1 3,-1.9 694,-0.1 4,-0.3 -0.751 72.2-146.8-165.2 104.3 74.9 87.4 18.5 38 42 A S G > S+ 0 0 21 688,-2.1 3,-2.2 1,-0.3 689,-0.1 0.778 93.0 58.8 -52.2 -47.7 77.0 88.6 15.6 39 43 A V G 3 S+ 0 0 39 1,-0.3 -1,-0.3 494,-0.0 355,-0.1 0.746 98.4 64.7 -54.6 -25.6 80.2 89.8 17.4 40 44 A L G < S+ 0 0 7 -3,-1.9 2,-0.4 493,-0.1 494,-0.3 0.630 87.8 85.6 -76.2 -16.2 80.6 86.3 18.7 41 45 A F < + 0 0 29 -3,-2.2 2,-0.3 -4,-0.3 -7,-0.0 -0.719 47.9 156.2 -89.4 138.1 81.1 84.8 15.2 42 46 A Y - 0 0 21 -2,-0.4 678,-0.1 351,-0.0 -3,-0.0 -0.970 39.5 -62.5-149.4 153.5 84.5 84.6 13.5 43 47 A A S S+ 0 0 38 -2,-0.3 2,-0.1 1,-0.2 677,-0.0 -0.445 109.8 16.8 -77.5 153.7 86.0 82.4 10.7 44 48 A P S S- 0 0 40 0, 0.0 -1,-0.2 0, 0.0 -34,-0.0 -0.945 132.2 -47.0 -74.7 -24.9 86.6 79.5 10.3 45 49 A F - 0 0 4 -2,-0.1 2,-0.2 -4,-0.0 -24,-0.1 -0.951 58.5-104.3-162.2 153.3 84.3 78.8 13.3 46 50 A P - 0 0 1 0, 0.0 -22,-0.1 0, 0.0 2,-0.1 -0.582 34.6-108.3 -86.9 149.2 83.9 80.3 16.8 47 51 A L - 0 0 1 -2,-0.2 487,-0.8 -7,-0.1 2,-0.5 -0.444 26.2-131.5 -63.8 138.5 85.0 78.7 20.0 48 52 A T E -a 534 0A 2 485,-0.1 12,-2.0 -2,-0.1 2,-0.6 -0.852 20.0-140.8 -87.2 132.2 82.3 77.3 22.3 49 53 A I E +aB 535 59A 1 485,-3.4 487,-0.6 -2,-0.5 10,-0.3 -0.881 23.1 177.4-101.3 121.5 82.9 78.5 25.9 50 54 A A E + 0 0 40 8,-2.4 2,-0.3 -2,-0.6 9,-0.2 0.713 58.9 2.9 -95.7 -28.4 82.2 75.8 28.5 51 55 A R E - B 0 58A 105 7,-1.5 7,-2.7 480,-0.1 2,-0.3 -0.993 52.2-159.3-160.8 151.7 83.1 77.4 31.8 52 56 A G E + B 0 57A 2 475,-2.4 2,-0.3 -2,-0.3 5,-0.2 -0.998 9.6 172.9-140.4 144.9 84.3 80.6 33.5 53 57 A E E > - B 0 56A 116 3,-2.3 3,-2.3 -2,-0.3 2,-0.1 -0.917 65.4 -41.6-152.1 124.4 86.0 81.4 36.8 54 58 A G T 3 S- 0 0 21 -2,-0.3 25,-2.4 1,-0.3 27,-0.1 -0.381 126.4 -22.7 54.4-128.1 87.4 84.8 37.9 55 59 A A T 3 S+ 0 0 12 347,-0.3 12,-3.2 23,-0.2 2,-0.4 0.017 120.4 100.7 -97.7 26.2 89.2 86.1 34.8 56 60 A A E < -BC 53 66A 18 -3,-2.3 -3,-2.3 10,-0.2 2,-0.3 -0.878 49.2-170.0-111.0 146.1 89.6 82.6 33.3 57 61 A L E -BC 52 65A 0 8,-1.8 8,-2.7 -2,-0.4 2,-0.4 -0.980 8.7-152.7-130.6 145.3 87.6 80.9 30.5 58 62 A W E -BC 51 64A 43 -7,-2.7 -8,-2.4 -2,-0.3 -7,-1.5 -0.974 11.8-147.2-116.8 132.4 87.6 77.3 29.3 59 63 A D E > -B 49 0A 2 4,-1.8 3,-2.0 -2,-0.4 -10,-0.2 -0.368 36.9 -93.8 -87.1 174.6 86.6 76.3 25.8 60 64 A A T 3 S+ 0 0 35 -12,-2.0 -11,-0.1 1,-0.3 -1,-0.1 0.730 125.5 54.9 -63.9 -24.0 84.8 73.1 24.8 61 65 A D T 3 S- 0 0 50 -13,-0.2 -1,-0.3 2,-0.1 -14,-0.0 0.358 122.1-104.7 -91.8 4.3 88.2 71.4 24.0 62 66 A G < + 0 0 49 -3,-2.0 -2,-0.1 1,-0.3 2,-0.1 0.375 67.1 149.1 94.4 -4.0 89.5 72.2 27.5 63 67 A H - 0 0 59 -5,-0.1 -4,-1.8 1,-0.0 2,-0.5 -0.420 37.2-144.2 -61.9 134.7 91.9 75.1 26.8 64 68 A R E -C 58 0A 144 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.901 21.4-173.6 -99.7 130.6 92.1 77.7 29.7 65 69 A Y E -C 57 0A 6 -8,-2.7 -8,-1.8 -2,-0.5 2,-0.4 -0.909 31.2-118.7-120.3 148.1 92.6 81.3 28.7 66 70 A A E -Cd 56 389A 3 322,-2.6 324,-2.7 -2,-0.3 2,-0.7 -0.754 43.8-122.9 -74.7 130.2 93.2 84.6 30.5 67 71 A D E + d 0 390A 0 -12,-3.2 333,-0.2 -2,-0.4 324,-0.2 -0.715 43.1 162.2 -91.0 112.8 90.1 86.6 29.6 68 72 A F S S+ 0 0 0 322,-2.9 330,-2.7 -2,-0.7 324,-0.3 0.043 74.0 49.2-115.4 23.9 90.8 90.0 27.9 69 73 A I S >> S- 0 0 1 321,-0.3 4,-1.1 328,-0.2 3,-0.6 0.556 75.1-168.3-130.9 -33.9 87.4 90.7 26.5 70 74 A A G >4>S- 0 0 0 1,-0.3 5,-2.0 2,-0.2 3,-0.8 0.849 71.8 -46.2 46.6 61.3 85.1 90.1 29.5 71 75 A E G >45S- 0 0 4 459,-0.3 3,-2.1 1,-0.2 -1,-0.3 0.851 104.1 -63.7 50.3 44.2 81.6 90.1 27.9 72 76 A Y G <45S- 0 0 15 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.2 0.899 106.8 -43.1 47.8 49.6 82.4 93.2 25.8 73 77 A T G <<5S+ 0 0 0 -4,-1.1 3,-0.5 -3,-0.8 191,-0.3 0.100 127.1 94.7 86.9 -15.5 82.7 95.3 29.0 74 78 A A T < 5S+ 0 0 0 -3,-2.1 2,-1.1 1,-0.2 3,-0.4 0.868 73.5 65.9 -68.2 -37.0 79.7 93.9 30.7 75 79 A G > < + 0 0 0 -5,-2.0 3,-1.7 1,-0.2 -1,-0.2 -0.177 55.2 136.5 -86.0 45.2 81.8 91.3 32.6 76 80 A V T 3 S+ 0 0 0 -2,-1.1 325,-2.8 -3,-0.5 -1,-0.2 0.741 70.9 55.3 -63.9 -21.3 83.8 93.7 34.8 77 81 A Y T 3 S- 0 0 8 -3,-0.4 3,-0.3 1,-0.3 -1,-0.3 0.463 111.7-116.8 -88.6 -3.2 83.2 91.4 37.9 78 82 A G < - 0 0 2 -3,-1.7 3,-0.4 1,-0.2 -1,-0.3 -0.327 39.5 -68.7 82.5-176.6 84.7 88.3 36.3 79 83 A H S S+ 0 0 0 -25,-2.4 450,-2.5 1,-0.2 -1,-0.2 0.537 123.8 29.1 -93.5 -7.5 82.7 85.1 35.6 80 84 A S + 0 0 28 -3,-0.3 -1,-0.2 448,-0.2 -2,-0.1 -0.072 67.3 166.0-148.5 39.8 82.1 83.8 39.1 81 85 A A > - 0 0 14 -3,-0.4 4,-2.3 1,-0.2 3,-0.3 -0.446 28.2-149.8 -64.5 122.7 82.0 86.7 41.6 82 86 A P H > S+ 0 0 60 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.843 95.0 58.9 -62.1 -34.9 80.5 85.4 44.9 83 87 A E H > S+ 0 0 69 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.871 110.8 41.9 -61.8 -39.1 79.0 88.8 45.8 84 88 A I H > S+ 0 0 4 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.939 116.8 47.1 -71.2 -49.5 76.9 88.7 42.6 85 89 A R H X S+ 0 0 61 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.921 113.4 47.8 -60.7 -46.8 76.0 85.0 42.9 86 90 A D H X S+ 0 0 94 -4,-3.3 4,-2.4 1,-0.2 -1,-0.2 0.883 111.4 51.0 -61.5 -40.5 75.0 85.3 46.6 87 91 A A H X S+ 0 0 19 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.860 111.5 47.7 -64.9 -37.0 72.9 88.5 45.8 88 92 A V H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.889 111.9 49.3 -70.8 -40.4 71.1 86.6 43.0 89 93 A I H X S+ 0 0 28 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.921 110.5 52.0 -62.1 -46.4 70.4 83.6 45.2 90 94 A E H X S+ 0 0 138 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.910 110.2 47.6 -53.3 -49.4 69.1 85.9 47.9 91 95 A A H >< S+ 0 0 14 -4,-1.8 3,-0.5 1,-0.2 -1,-0.2 0.872 109.7 52.8 -64.1 -38.8 66.7 87.5 45.5 92 96 A M H >< S+ 0 0 6 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.828 103.8 57.4 -66.5 -32.4 65.5 84.2 44.1 93 97 A Q H 3< S+ 0 0 130 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.714 103.9 52.9 -70.5 -23.3 64.7 83.0 47.7 94 98 A G T << S- 0 0 25 -4,-0.8 391,-2.0 -3,-0.5 -1,-0.3 0.452 126.7 -96.0 -86.5 -3.0 62.4 86.0 48.1 95 99 A G < - 0 0 1 -3,-1.1 418,-0.2 389,-0.2 3,-0.2 0.179 35.5-123.4 98.3 142.8 60.6 85.0 44.9 96 100 A I S S+ 0 0 13 416,-2.6 -4,-0.0 -4,-0.2 204,-0.0 -0.602 81.5 38.9-113.8 176.9 60.9 86.1 41.2 97 101 A N + 0 0 8 604,-0.2 407,-0.2 -2,-0.2 -1,-0.2 0.922 67.0 175.7 49.1 53.3 58.6 87.6 38.6 98 102 A L - 0 0 12 -3,-0.2 -1,-0.1 2,-0.1 386,-0.1 0.526 27.3-141.6 -75.9 -7.5 57.0 89.7 41.3 99 103 A T + 0 0 4 197,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.877 65.8 42.3 53.0 52.2 54.7 91.6 39.0 100 104 A G S S- 0 0 2 382,-0.1 381,-0.1 199,-0.1 -1,-0.1 -0.959 103.8 -39.7 171.0 177.4 54.9 95.1 40.6 101 105 A H E -e 481 0B 2 379,-0.7 381,-3.2 372,-0.3 2,-0.2 -0.409 67.7-163.2 -54.4 138.2 57.0 97.7 42.2 102 106 A N E -e 482 0B 4 379,-0.2 4,-0.4 197,-0.1 381,-0.2 -0.694 31.5-104.6-126.1-179.4 59.5 95.8 44.4 103 107 A L S S+ 0 0 76 379,-0.6 4,-0.3 -2,-0.2 380,-0.1 0.529 110.7 49.8 -83.2 -8.6 61.9 96.3 47.3 104 108 A L S > S+ 0 0 52 195,-0.1 4,-1.3 2,-0.1 3,-0.2 0.744 90.9 69.0-106.3 -28.8 65.1 96.2 45.2 105 109 A E H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.815 96.0 55.5 -66.3 -34.2 64.6 98.6 42.2 106 110 A G H > S+ 0 0 11 -4,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.854 102.8 55.9 -68.2 -37.9 64.7 101.8 44.3 107 111 A R H > S+ 0 0 145 -4,-0.3 4,-1.9 -3,-0.2 -1,-0.2 0.913 112.1 42.2 -57.7 -46.7 68.1 101.0 45.8 108 112 A L H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.900 112.6 52.8 -72.9 -41.4 69.7 100.7 42.4 109 113 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.920 111.6 46.5 -57.9 -46.3 67.9 103.7 40.9 110 114 A R H X S+ 0 0 104 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.915 110.5 53.7 -61.9 -44.1 69.1 105.9 43.8 111 115 A L H X S+ 0 0 23 -4,-1.9 4,-2.4 -5,-0.2 5,-0.2 0.912 110.1 46.3 -58.1 -45.5 72.6 104.5 43.5 112 116 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 7,-0.2 0.925 111.8 50.9 -64.0 -46.3 72.8 105.3 39.8 113 117 A C H < S+ 0 0 11 -4,-2.2 6,-0.3 1,-0.2 -1,-0.2 0.844 113.8 45.3 -60.0 -36.9 71.5 108.9 40.3 114 118 A E H < S+ 0 0 106 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.899 115.9 43.2 -75.5 -42.9 74.0 109.5 43.0 115 119 A R H < S+ 0 0 14 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.808 125.5 35.8 -74.7 -29.1 77.1 108.1 41.3 116 120 A F S >< S- 0 0 2 -4,-2.5 3,-2.8 -5,-0.2 -1,-0.3 -0.721 74.0-178.1-121.3 80.9 76.1 109.8 38.0 117 121 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.623 75.1 74.2 -63.7 -15.6 74.6 113.1 39.1 118 122 A Q T 3 S+ 0 0 4 1,-0.1 2,-0.8 -3,-0.1 -5,-0.1 0.629 86.6 76.6 -64.2 -14.2 73.7 114.2 35.5 119 123 A I < + 0 0 3 -3,-2.8 -3,-0.2 -6,-0.3 158,-0.1 -0.885 54.7 166.0-100.7 105.1 71.0 111.5 36.0 120 124 A E S S+ 0 0 88 156,-1.6 2,-0.3 -2,-0.8 -1,-0.2 0.853 73.8 3.8 -86.2 -41.0 68.3 113.1 38.2 121 125 A Q E S-I 276 0C 30 155,-1.5 155,-1.9 -8,-0.0 -1,-0.4 -0.972 74.2-174.9-140.0 154.7 65.7 110.4 37.4 122 126 A L E -I 275 0C 2 341,-2.6 2,-0.3 -2,-0.3 153,-0.2 -0.889 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176 A P + 0 0 44 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.271 59.4 148.3 -79.3 58.9 64.3 104.7 10.0 173 177 A F - 0 0 15 -2,-2.3 2,-1.5 1,-0.1 -26,-0.1 -0.311 68.3 -87.6 -66.2 167.5 64.4 107.8 12.2 174 178 A D E -j 147 0C 75 -28,-0.6 -26,-2.8 -2,-0.1 2,-0.3 -0.664 62.7-173.2 -82.4 89.9 65.3 111.0 10.5 175 179 A F E -j 148 0C 27 -2,-1.5 2,-0.5 -28,-0.2 -26,-0.2 -0.664 25.0-164.6 -93.3 137.5 69.1 110.7 10.9 176 180 A L E -j 149 0C 27 -28,-2.9 -26,-2.3 -2,-0.3 2,-0.5 -0.972 18.6-156.8-115.1 111.7 71.7 113.3 10.1 177 181 A V E -j 150 0C 33 -2,-0.5 -26,-0.3 -28,-0.2 -28,-0.1 -0.787 14.8-179.8 -98.0 124.5 75.1 111.4 10.1 178 182 A L E -j 151 0C 9 -28,-2.5 -26,-2.3 -2,-0.5 2,-0.2 -0.821 35.1 -88.8-123.3 158.3 78.2 113.5 10.7 179 183 A P > - 0 0 36 0, 0.0 3,-1.1 0, 0.0 7,-0.1 -0.489 44.5-117.7 -69.8 133.8 82.0 112.8 10.9 180 184 A Y T 3 S+ 0 0 4 -28,-0.3 3,-0.1 1,-0.2 184,-0.1 -0.430 95.8 14.0 -68.7 142.2 83.2 111.9 14.4 181 185 A N T 3 S+ 0 0 28 1,-0.2 2,-0.6 -2,-0.1 -1,-0.2 0.723 91.2 123.4 61.0 26.1 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-2,-0.5 2,-0.3 -0.950 20.0 153.5-115.2 122.4 73.5 111.4 20.2 202 206 A V E - l 0 235C 2 32,-2.0 34,-2.5 -2,-0.5 -2,-0.0 -0.998 42.5-129.2-150.6 144.5 77.1 110.6 20.7 203 207 A E - 0 0 14 -2,-0.3 3,-0.3 32,-0.2 34,-0.1 -0.821 21.5-141.3 -85.3 130.5 79.5 108.2 22.5 204 208 A P S S+ 0 0 1 0, 0.0 10,-2.5 0, 0.0 2,-0.3 0.764 100.5 17.5 -68.4 -22.2 82.2 110.2 24.4 205 209 A M E S-Q 213 0F 2 8,-0.3 2,-0.2 145,-0.0 35,-0.2 -0.915 93.9-126.1-139.2 122.6 84.6 107.5 23.2 206 210 A Q E -Q 212 0F 2 6,-2.3 6,-1.9 -2,-0.3 5,-0.2 -0.486 27.0-175.4 -68.0 131.1 83.4 105.3 20.3 207 211 A G S >> S+ 0 0 0 4,-0.2 3,-2.1 -52,-0.2 4,-1.7 0.929 73.3 41.1 -90.9 -69.2 83.5 101.7 21.3 208 212 A A T 34 S+ 0 0 38 1,-0.3 -54,-0.1 2,-0.2 -2,-0.1 0.778 109.3 61.0 -53.9 -33.3 82.6 99.4 18.3 209 213 A S T 34 S- 0 0 23 -56,-0.3 -1,-0.3 3,-0.1 -2,-0.1 0.595 135.4 -72.9 -75.4 -10.9 84.6 101.6 15.9 210 214 A G T <4 S- 0 0 3 -3,-2.1 145,-0.2 -57,-0.1 138,-0.2 0.710 71.8 -68.4 128.5 40.6 87.8 100.8 17.8 211 215 A C S < S+ 0 0 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62.5 95.9 37.0 300 304 A N <> - 0 0 16 -3,-1.7 4,-2.3 1,-0.1 3,-0.3 -0.183 44.5-129.0 -58.5 137.9 63.3 92.2 37.5 301 305 A V H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.726 103.9 62.4 -61.4 -26.2 64.6 91.3 41.0 302 306 A M H > S+ 0 0 5 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.975 111.0 36.3 -60.3 -59.6 67.6 89.4 39.5 303 307 A T H > S+ 0 0 3 -3,-0.3 4,-3.0 1,-0.2 5,-0.3 0.910 115.9 54.7 -60.2 -47.4 69.0 92.4 37.8 304 308 A M H X S+ 0 0 1 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.891 113.4 42.5 -56.2 -42.6 68.1 94.8 40.6 305 309 A A H X S+ 0 0 13 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.923 116.9 44.6 -71.1 -48.4 69.9 92.6 43.2 306 310 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 -39,-0.2 0.898 112.8 52.6 -64.0 -42.8 73.0 91.9 41.1 307 311 A G H X S+ 0 0 0 -4,-3.0 4,-2.1 -41,-0.5 -40,-0.3 0.933 111.8 44.5 -58.6 -49.7 73.4 95.5 40.0 308 312 A Y H X S+ 0 0 74 -4,-1.7 4,-1.5 -5,-0.3 5,-0.3 0.909 115.0 49.1 -63.9 -42.3 73.2 96.9 43.5 309 313 A A H X>S+ 0 0 7 -4,-2.3 4,-2.5 2,-0.2 5,-0.6 0.949 112.5 46.7 -61.5 -50.5 75.6 94.2 44.8 310 314 A G H X>S+ 0 0 0 -4,-2.9 5,-2.7 1,-0.2 4,-1.5 0.898 114.4 46.2 -58.4 -45.4 78.2 94.7 42.1 311 315 A L H <5S+ 0 0 4 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.705 120.2 37.6 -74.4 -24.7 78.2 98.5 42.3 312 316 A T H <5S+ 0 0 53 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.794 129.1 26.5 -94.3 -35.3 78.4 98.7 46.1 313 317 A K H <5S+ 0 0 143 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.750 133.7 11.2-102.1 -29.9 80.8 95.8 46.9 314 318 A L T < - 0 0 35 -2,-1.5 4,-2.4 -4,-0.1 5,-0.2 -0.259 58.7 -97.6 -71.4 165.4 82.8 100.9 43.3 317 321 A P H > S+ 0 0 44 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.907 129.0 50.5 -52.9 -44.5 83.9 104.4 42.0 318 322 A E H > S+ 0 0 152 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.910 109.8 49.7 -56.8 -46.0 87.3 103.9 43.6 319 323 A A H > S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.852 107.8 54.4 -62.8 -37.1 87.6 100.5 41.9 320 324 A A H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.904 110.4 46.5 -63.4 -42.1 86.6 102.1 38.6 321 325 A G H X S+ 0 0 14 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.908 112.2 48.8 -66.8 -45.0 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-66.4 -32.1 51.1 102.7 54.7 452 23 B A H > S+ 0 0 14 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.896 108.5 49.0 -67.5 -40.5 54.4 100.8 54.0 453 24 B S H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.844 112.8 48.8 -64.4 -35.1 53.6 100.7 50.2 454 25 B Q H X S+ 0 0 65 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.936 111.0 48.6 -68.4 -49.6 52.8 104.5 50.4 455 26 B R H X S+ 0 0 170 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.920 113.0 48.9 -54.1 -48.2 56.0 105.3 52.2 456 27 B Q H X S+ 0 0 52 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.908 110.0 51.6 -60.6 -43.6 58.0 103.2 49.7 457 28 B F H X S+ 0 0 11 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.931 108.7 50.2 -59.0 -49.8 56.3 104.9 46.8 458 29 B E H < S+ 0 0 115 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.881 114.0 45.8 -54.5 -43.5 57.1 108.4 48.1 459 30 B A H >< S+ 0 0 33 -4,-1.9 3,-1.1 1,-0.2 4,-0.3 0.912 113.0 47.7 -70.1 -43.5 60.7 107.5 48.6 460 31 B Q H >X S+ 0 0 5 -4,-2.6 3,-1.6 1,-0.2 4,-1.4 0.784 96.2 74.3 -69.1 -27.7 61.1 105.8 45.2 461 32 B A T 3< S+ 0 0 21 -4,-2.0 5,-0.3 1,-0.3 6,-0.3 0.645 83.7 68.8 -61.9 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-87.0 125.6 55.1 97.3 46.6 482 53 B I E +eF 102 492B 1 -381,-3.2 -379,-0.6 -2,-0.5 10,-0.3 -0.803 22.1 179.2 -90.3 125.9 55.4 93.5 46.4 483 54 B A E + 0 0 37 8,-2.6 2,-0.3 -2,-0.5 9,-0.2 0.768 59.5 7.5 -96.6 -32.6 57.8 92.1 49.0 484 55 B R E - F 0 491B 105 7,-1.6 7,-2.5 -386,-0.1 2,-0.3 -0.992 52.8-163.0-155.7 151.0 57.7 88.3 48.5 485 56 B G E + F 0 490B 3 -391,-2.0 2,-0.3 -2,-0.3 5,-0.2 -0.997 10.0 169.8-140.9 145.0 56.5 85.6 46.2 486 57 B E E > - F 0 489B 107 3,-2.6 3,-2.1 -2,-0.3 2,-0.1 -0.902 65.2 -38.6-156.9 125.6 56.0 81.8 46.6 487 58 B G T 3 S- 0 0 20 -2,-0.3 25,-2.8 1,-0.3 27,-0.1 -0.398 125.9 -25.0 53.0-127.7 54.2 79.5 44.2 488 59 B A T 3 S+ 0 0 11 347,-0.2 12,-3.1 23,-0.2 2,-0.4 -0.028 120.1 100.7-102.2 29.7 51.2 81.4 43.0 489 60 B A E < -FG 486 499B 6 -3,-2.1 -3,-2.6 10,-0.2 2,-0.3 -0.923 49.1-170.5-117.8 141.3 51.1 83.6 46.2 490 61 B L E -FG 485 498B 0 8,-2.1 8,-3.2 -2,-0.4 2,-0.4 -0.941 7.6-156.1-126.9 151.2 52.4 87.2 46.6 491 62 B W E -FG 484 497B 32 -7,-2.5 -8,-2.6 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322,-3.1 330,-2.5 -2,-0.7 324,-0.2 0.046 73.8 51.8-113.0 24.6 46.0 86.1 39.1 502 73 B I S >> S- 0 0 1 328,-0.2 4,-1.0 321,-0.2 3,-0.8 0.559 75.7-165.6-129.6 -29.8 48.3 88.1 36.8 503 74 B A G >4>S- 0 0 0 1,-0.2 5,-2.0 2,-0.2 3,-0.8 0.847 70.9 -48.5 43.7 61.6 51.6 86.1 37.0 504 75 B E G >45S- 0 0 6 -407,-0.2 3,-1.8 1,-0.2 -1,-0.2 0.831 103.2 -63.0 50.2 41.2 54.1 88.7 35.5 505 76 B Y G <45S- 0 0 15 -3,-0.8 -1,-0.2 1,-0.3 -2,-0.2 0.897 106.9 -43.4 51.6 48.8 51.8 89.4 32.5 506 77 B T G <<5S+ 0 0 0 -4,-1.0 3,-0.4 -3,-0.8 191,-0.4 0.198 127.7 94.0 83.0 -9.8 52.1 85.8 31.3 507 78 B A T < 5S+ 0 0 0 -3,-1.8 2,-0.7 1,-0.2 3,-0.3 0.825 75.0 63.1 -75.6 -31.9 55.9 85.5 31.9 508 79 B G > < + 0 0 0 -5,-2.0 3,-1.7 1,-0.2 -1,-0.2 -0.229 56.7 136.0 -92.2 46.3 55.5 84.0 35.3 509 80 B V T 3 S+ 0 0 0 -2,-0.7 325,-2.6 -3,-0.4 -1,-0.2 0.694 70.0 58.5 -66.2 -18.2 53.7 80.8 34.3 510 81 B Y T 3 S- 0 0 9 1,-0.4 3,-0.3 -3,-0.3 -1,-0.3 0.450 111.3-119.1 -89.5 -1.2 56.0 78.8 36.7 511 82 B G < - 0 0 2 -3,-1.7 -1,-0.4 1,-0.2 3,-0.3 -0.357 39.6 -67.8 80.1-171.0 54.9 80.7 39.7 512 83 B H S S+ 0 0 1 -25,-2.8 -416,-2.6 1,-0.2 -1,-0.2 0.543 122.9 29.3 -98.1 -7.8 57.3 82.7 41.8 513 84 B S + 0 0 30 -3,-0.3 -1,-0.2 -418,-0.2 -2,-0.1 0.026 66.6 164.5-146.6 33.5 59.6 80.1 43.4 514 85 B A > - 0 0 16 -3,-0.3 4,-2.3 1,-0.2 3,-0.4 -0.380 28.7-151.0 -59.1 119.9 59.9 77.0 41.2 515 86 B P H > S+ 0 0 59 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.812 94.7 61.2 -62.5 -30.9 62.8 74.9 42.4 516 87 B E H > S+ 0 0 74 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.878 109.9 40.7 -62.5 -40.1 63.4 73.6 38.8 517 88 B I H > S+ 0 0 5 -3,-0.4 4,-2.2 2,-0.2 5,-0.2 0.947 116.6 48.2 -71.1 -52.7 64.0 77.2 37.6 518 89 B R H X S+ 0 0 65 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.921 112.1 48.3 -57.3 -49.2 66.1 78.2 40.6 519 90 B D H X S+ 0 0 94 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.837 110.8 51.7 -62.3 -34.6 68.3 75.2 40.6 520 91 B A H X S+ 0 0 15 -4,-1.1 4,-2.0 -5,-0.3 -1,-0.2 0.898 111.5 46.8 -68.8 -40.0 69.0 75.5 36.9 521 92 B V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.917 112.8 50.2 -65.4 -44.0 70.0 79.2 37.3 522 93 B I H X S+ 0 0 36 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.945 110.7 48.3 -60.2 -50.4 72.2 78.2 40.3 523 94 B E H X S+ 0 0 146 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.901 111.3 51.4 -58.2 -42.5 74.0 75.5 38.3 524 95 B A H X S+ 0 0 12 -4,-2.0 4,-0.6 2,-0.2 3,-0.2 0.904 109.2 49.6 -59.2 -44.8 74.5 77.8 35.4 525 96 B M H >< S+ 0 0 6 -4,-2.3 3,-0.8 1,-0.2 4,-0.2 0.870 106.9 55.3 -64.3 -37.4 76.1 80.5 37.7 526 97 B Q H 3< S+ 0 0 132 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.801 104.9 53.6 -64.1 -30.1 78.4 77.9 39.2 527 98 B G H 3< S- 0 0 26 -4,-1.3 -475,-2.4 -3,-0.2 -1,-0.3 0.645 127.5 -98.2 -74.7 -16.1 79.6 77.1 35.6 528 99 B G << - 0 0 1 -3,-0.8 3,-0.2 -4,-0.6 -448,-0.2 0.093 34.3-126.4 105.3 140.6 80.3 80.8 35.2 529 100 B I S S+ 0 0 10 -450,-2.5 -260,-0.1 -4,-0.2 204,-0.0 -0.587 81.2 41.0-113.1 175.6 78.4 83.7 33.7 530 101 B N + 0 0 11 -262,-0.2 -459,-0.3 -2,-0.2 -1,-0.2 0.898 66.1 174.4 54.2 46.5 79.2 86.4 31.0 531 102 B L - 0 0 11 -3,-0.2 -1,-0.1 2,-0.1 -480,-0.1 0.485 27.3-143.8 -73.3 -3.2 80.9 83.7 29.0 532 103 B T + 0 0 3 197,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.848 65.2 54.2 49.8 49.1 81.6 85.9 26.0 533 104 B G S S- 0 0 2 -484,-0.1 -485,-0.1 199,-0.1 -2,-0.1 -0.963 100.9 -51.4 178.5 173.5 81.1 83.3 23.3 534 105 B H E -a 48 0A 2 -487,-0.8 -485,-3.4 -494,-0.3 2,-0.2 -0.446 66.8-158.4 -55.8 138.4 78.9 80.6 21.8 535 106 B N E -a 49 0A 3 -487,-0.2 4,-0.5 -2,-0.1 -485,-0.2 -0.635 30.1-108.7-123.8 179.6 78.0 78.4 24.7 536 107 B L S S+ 0 0 74 -487,-0.6 4,-0.3 -2,-0.2 -486,-0.1 0.479 110.4 50.7 -83.3 -4.6 76.7 74.8 25.5 537 108 B L S > S+ 0 0 38 195,-0.2 4,-1.4 2,-0.1 5,-0.2 0.780 93.6 64.1-108.4 -34.0 73.2 76.0 26.5 538 109 B E H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.846 98.8 55.5 -62.4 -38.0 71.9 78.2 23.7 539 110 B G H > S+ 0 0 10 -4,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.885 106.7 49.8 -66.2 -40.7 71.8 75.4 21.1 540 111 B R H > S+ 0 0 113 -4,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.840 112.0 47.0 -70.2 -35.9 69.7 73.1 23.2 541 112 B L H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 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