==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 29-MAR-13 4JYJ . COMPND 2 MOLECULE: ENOYL-COA HYDRATASE/ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS; . AUTHOR D.R.COOPER,P.J.POREBSKI,M.J.DOMAGALSKI,M.AHMED,M.STEAD,B.HIL . 538 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23621.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 3.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 19 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 36.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.3 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 4 0 2 4 1 3 0 0 4 2 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 4 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 PARALLEL BRIDGES PER LADDER . 0 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 6 A D 0 0 129 0, 0.0 31,-0.2 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0-149.9 31.4 17.8 45.7 2 7 A G + 0 0 17 1,-0.3 15,-3.1 15,-0.1 2,-0.4 0.462 360.0 88.2 84.0 8.2 28.1 19.8 45.4 3 8 A V E -A 16 0A 4 13,-0.2 2,-0.3 14,-0.1 -1,-0.3 -0.989 57.7-170.3-136.9 142.3 30.0 22.8 47.0 4 9 A R E -A 15 0A 89 11,-2.4 11,-3.8 -2,-0.4 2,-0.5 -0.952 17.2-136.2-133.7 151.9 32.0 25.5 45.1 5 10 A L E -A 14 0A 52 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.942 14.0-168.1-109.6 125.0 34.3 28.3 46.2 6 11 A E E -A 13 0A 50 7,-2.9 7,-3.2 -2,-0.5 2,-0.1 -0.969 16.5-150.9-114.1 107.5 33.9 31.7 44.5 7 12 A E + 0 0 134 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.376 22.3 164.7 -77.1 154.4 36.8 33.9 45.4 8 13 A G - 0 0 34 -2,-0.1 37,-0.2 1,-0.0 -2,-0.0 -0.925 47.2-103.4-155.9 178.3 36.7 37.6 45.5 9 14 A D S S+ 0 0 100 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 0.787 115.5 22.2 -86.2 -29.9 38.7 40.5 46.9 10 15 A A S S+ 0 0 0 1,-0.4 37,-1.0 35,-0.2 2,-0.4 0.727 133.3 15.1-101.4 -33.5 36.6 41.3 50.1 11 16 A I E - b 0 47A 0 35,-0.2 2,-0.5 34,-0.1 -1,-0.4 -0.998 60.2-147.1-145.9 135.0 34.8 38.0 50.6 12 17 A D E - b 0 48A 0 35,-1.8 37,-2.8 -2,-0.4 2,-0.5 -0.939 24.7-141.7 -97.7 131.8 35.2 34.5 49.4 13 18 A W E -Ab 6 49A 9 -7,-3.2 -7,-2.9 -2,-0.5 2,-0.6 -0.844 8.6-154.1 -96.4 131.4 31.9 32.6 49.0 14 19 A I E -Ab 5 50A 0 35,-2.7 37,-2.3 -2,-0.5 2,-0.5 -0.898 26.8-161.2 -91.3 124.2 31.3 29.0 49.8 15 20 A V E -Ab 4 51A 0 -11,-3.8 -11,-2.4 -2,-0.6 2,-0.3 -0.933 17.1-141.3-120.9 121.9 28.4 28.1 47.6 16 21 A F E +Ab 3 52A 1 35,-2.4 37,-3.2 -2,-0.5 -13,-0.2 -0.652 27.9 174.0 -76.9 134.9 26.1 25.1 47.9 17 22 A D + 0 0 46 -15,-3.1 -15,-0.1 -2,-0.3 3,-0.1 -0.582 27.7 125.8-151.1 72.6 25.4 23.9 44.4 18 23 A R > > + 0 0 43 35,-0.2 5,-1.8 1,-0.1 3,-1.8 -0.605 23.8 168.7-126.9 71.8 23.4 20.7 44.3 19 24 A P G > 5S+ 0 0 97 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.850 73.0 61.2 -57.3 -38.4 20.5 21.8 42.0 20 25 A Q G 3 5S+ 0 0 149 1,-0.3 -2,-0.0 -3,-0.1 -3,-0.0 0.743 116.6 31.7 -60.9 -25.4 19.3 18.2 41.5 21 26 A A G X 5S- 0 0 28 -3,-1.8 3,-1.5 3,-0.1 -1,-0.3 0.051 114.0-105.5-120.7 21.0 18.7 18.0 45.3 22 27 A A T < 5S- 0 0 32 -3,-1.5 37,-2.0 1,-0.3 38,-0.2 0.929 75.0 -63.2 52.7 47.3 17.7 21.6 46.3 23 28 A N T 3 - 0 0 15 -2,-0.3 4,-2.4 35,-0.2 5,-0.2 -0.827 47.7-100.4-126.8 170.1 25.1 14.8 52.2 27 32 A A H > S+ 0 0 41 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.926 123.7 49.5 -61.8 -38.2 28.1 13.3 53.9 28 33 A T H > S+ 0 0 79 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.925 108.5 50.1 -69.0 -44.1 30.2 14.1 50.9 29 34 A L H > S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.923 110.7 52.4 -55.3 -43.0 29.0 17.7 50.5 30 35 A L H X S+ 0 0 3 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.867 106.5 51.0 -69.2 -38.2 29.8 18.2 54.2 31 36 A E H X S+ 0 0 118 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.935 113.7 45.7 -61.5 -46.3 33.4 16.9 54.0 32 37 A Q H X S+ 0 0 72 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.945 110.8 53.4 -65.8 -43.0 34.0 19.2 51.1 33 38 A F H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 3,-0.2 0.958 110.3 46.6 -52.8 -53.9 32.3 22.1 53.0 34 39 A S H X S+ 0 0 15 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.828 108.8 56.1 -60.8 -31.2 34.6 21.7 56.0 35 40 A A H X S+ 0 0 50 -4,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.901 109.5 46.2 -69.1 -39.4 37.7 21.4 53.8 36 41 A L H X S+ 0 0 19 -4,-2.2 4,-2.7 -3,-0.2 -2,-0.2 0.906 110.6 52.1 -65.6 -42.1 36.9 24.8 52.2 37 42 A V H < S+ 0 0 1 -4,-2.2 -2,-0.2 -5,-0.2 4,-0.2 0.928 113.1 45.2 -61.3 -46.8 36.2 26.4 55.6 38 43 A K H >< S+ 0 0 144 -4,-2.3 3,-2.2 -5,-0.2 4,-0.5 0.962 111.2 52.1 -62.5 -50.0 39.5 25.1 56.9 39 44 A D H >X S+ 0 0 75 -4,-2.6 3,-0.9 1,-0.3 4,-0.8 0.909 105.9 56.2 -55.0 -39.1 41.4 26.2 53.7 40 45 A R T 3< S+ 0 0 11 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.492 82.8 88.0 -75.0 0.2 39.9 29.7 54.0 41 46 A Q T <4 S+ 0 0 88 -3,-2.2 -1,-0.2 -4,-0.2 -2,-0.2 0.939 113.6 6.5 -59.4 -47.4 41.4 30.0 57.5 42 47 A A T <4 S+ 0 0 89 -3,-0.9 2,-0.4 -4,-0.5 -2,-0.2 0.242 121.2 75.6-120.8 7.7 44.6 31.4 56.1 43 48 A N S < S- 0 0 82 -4,-0.8 2,-0.2 2,-0.1 0, 0.0 -0.966 83.5 -3.9-123.4 143.6 43.9 31.8 52.4 44 49 A G S S+ 0 0 51 -2,-0.4 4,-0.1 -33,-0.0 -35,-0.1 -0.517 97.1 5.0 97.8-150.6 42.0 34.3 50.5 45 50 A A - 0 0 7 -37,-0.2 -35,-0.2 -2,-0.2 -33,-0.1 -0.185 67.7-112.6 -73.5 163.6 39.9 37.3 51.3 46 51 A P S S+ 0 0 28 0, 0.0 2,-0.4 0, 0.0 -35,-0.2 0.609 98.1 54.3 -77.3 -10.8 39.4 38.6 54.9 47 52 A V E S-b 11 0A 1 -37,-1.0 -35,-1.8 47,-0.1 2,-0.4 -0.931 70.5-148.9-122.6 146.0 35.7 37.6 55.1 48 53 A L E -bc 12 96A 0 47,-2.6 49,-2.6 -2,-0.4 2,-0.3 -0.962 16.6-168.4-112.3 138.3 34.2 34.2 54.5 49 54 A G E -bc 13 97A 0 -37,-2.8 -35,-2.7 -2,-0.4 2,-0.4 -0.870 9.0-158.2-126.3 151.2 30.7 34.0 53.1 50 55 A I E +bc 14 98A 0 47,-2.4 49,-2.7 -2,-0.3 2,-0.3 -0.998 26.4 140.5-130.5 135.0 28.2 31.2 52.8 51 56 A R E -bc 15 99A 38 -37,-2.3 -35,-2.4 -2,-0.4 2,-0.3 -0.971 40.3-107.0-159.4 170.4 25.3 31.0 50.4 52 57 A G E -b 16 0A 1 47,-0.5 -35,-0.2 -2,-0.3 2,-0.2 -0.811 22.6-131.4-106.4 147.1 23.3 28.8 48.1 53 58 A S S > S+ 0 0 20 -37,-3.2 3,-0.8 -2,-0.3 -35,-0.2 -0.506 70.4 2.5 -76.8 159.1 23.2 28.6 44.3 54 59 A G T 3 S- 0 0 66 1,-0.2 -2,-0.1 -2,-0.2 3,-0.0 -0.402 123.6 -6.4 75.4-136.3 19.9 28.5 42.4 55 60 A R T 3 S+ 0 0 75 -2,-0.2 2,-0.3 1,-0.1 48,-0.3 0.660 120.9 0.3 -82.4 -20.7 16.5 28.7 44.0 56 61 A G < - 0 0 0 -3,-0.8 46,-0.2 46,-0.2 3,-0.1 -0.984 65.6-104.0-161.5 169.4 17.4 28.5 47.7 57 62 A F S S- 0 0 0 44,-1.9 2,-0.3 46,-1.1 47,-0.2 0.990 91.0 -42.2 -62.2 -65.1 20.1 28.3 50.5 58 63 A S B -g 104 0C 0 45,-1.7 47,-2.3 -6,-0.1 -1,-0.2 -0.896 30.8-141.7-168.6 141.1 19.5 24.7 51.4 59 64 A S - 0 0 36 -37,-2.0 2,-0.3 1,-0.3 -35,-0.2 0.427 58.7-121.9 -83.0 -0.7 16.7 22.2 51.9 60 65 A G - 0 0 1 -37,-0.3 -35,-3.6 -38,-0.2 -1,-0.3 -0.680 58.5 -0.6 103.3-149.4 18.6 20.6 54.8 61 66 A X B -f 25 0B 42 -2,-0.3 2,-0.2 -37,-0.2 -35,-0.2 -0.529 69.9-112.3 -83.3 134.9 19.9 17.0 55.4 62 67 A D > - 0 0 41 -37,-2.6 3,-1.6 -2,-0.2 4,-0.3 -0.575 25.2-131.6 -55.7 135.9 19.2 14.2 52.9 63 68 A L G > S+ 0 0 84 1,-0.3 3,-1.6 -2,-0.2 -1,-0.1 0.857 103.7 67.6 -59.2 -37.8 16.8 11.7 54.6 64 69 A G G 3 S+ 0 0 73 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.461 79.3 77.6 -64.7 -2.8 19.1 8.8 53.6 65 70 A E G < S+ 0 0 51 -3,-1.6 2,-0.4 -40,-0.1 -1,-0.3 0.788 78.1 85.5 -73.7 -27.1 21.9 10.1 55.9 66 71 A Y < - 0 0 39 -3,-1.6 2,-0.5 -4,-0.3 9,-0.0 -0.614 62.6-171.7 -73.2 123.4 19.9 8.5 58.8 67 72 A N > - 0 0 86 -2,-0.4 3,-1.2 1,-0.1 4,-0.3 -0.837 12.5-169.0-121.3 101.3 20.7 4.8 59.2 68 73 A A G > S+ 0 0 55 -2,-0.5 3,-1.5 1,-0.2 -1,-0.1 0.834 82.7 62.5 -49.5 -41.7 18.5 2.9 61.7 69 74 A T G 3 S+ 0 0 130 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.816 89.0 66.6 -62.2 -29.1 20.7 -0.2 61.7 70 75 A S G < S- 0 0 56 -3,-1.2 4,-0.4 1,-0.2 -1,-0.3 0.621 104.7-123.4 -72.9 -12.2 23.9 1.5 63.1 71 76 A G <> - 0 0 27 -3,-1.5 4,-1.6 -4,-0.3 -1,-0.2 -0.053 27.9 -68.1 91.4 170.4 22.2 2.1 66.5 72 77 A P H > S+ 0 0 71 0, 0.0 4,-2.7 0, 0.0 -1,-0.1 0.865 125.1 51.4 -72.0 -37.8 21.6 5.1 68.6 73 78 A T H > S+ 0 0 21 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.905 108.3 52.2 -65.2 -42.2 25.1 6.0 69.6 74 79 A S H > S+ 0 0 54 -4,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.892 110.7 49.3 -62.0 -34.6 26.3 5.9 66.1 75 80 A D H X S+ 0 0 4 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.943 108.6 53.4 -66.3 -45.6 23.4 8.3 65.2 76 81 A V H X S+ 0 0 6 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.930 109.9 47.6 -51.8 -46.0 24.4 10.6 68.2 77 82 A L H X S+ 0 0 54 -4,-2.7 4,-1.6 2,-0.2 -1,-0.2 0.868 111.5 50.6 -70.2 -32.8 28.0 10.8 66.8 78 83 A R H X S+ 0 0 46 -4,-1.7 4,-1.4 2,-0.2 3,-0.3 0.971 113.4 44.4 -66.7 -49.8 26.8 11.6 63.3 79 84 A L H X S+ 0 0 4 -4,-2.8 4,-1.5 1,-0.3 -2,-0.2 0.869 112.7 51.8 -62.9 -39.3 24.5 14.3 64.5 80 85 A S H X S+ 0 0 21 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.3 0.820 102.5 60.0 -66.1 -34.9 27.2 15.7 66.7 81 86 A S H X S+ 0 0 45 -4,-1.6 4,-1.5 -3,-0.3 -1,-0.2 0.867 102.0 54.2 -62.9 -33.6 29.6 15.7 63.8 82 87 A Y H X S+ 0 0 8 -4,-1.4 4,-1.5 1,-0.2 3,-0.3 0.936 106.5 50.6 -63.7 -45.4 27.3 18.1 62.0 83 88 A V H X S+ 0 0 6 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.853 107.7 53.9 -60.9 -35.7 27.3 20.5 65.0 84 89 A E H X S+ 0 0 44 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.826 103.4 55.7 -68.1 -32.5 31.1 20.5 65.0 85 90 A R H < S+ 0 0 54 -4,-1.5 4,-0.5 -3,-0.3 -1,-0.2 0.876 111.2 45.2 -67.2 -34.7 31.2 21.4 61.4 86 91 A W H >X S+ 0 0 0 -4,-1.5 4,-1.1 1,-0.2 3,-1.1 0.835 105.9 58.8 -75.1 -33.4 29.1 24.4 62.3 87 92 A L H 3X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.3 -1,-0.2 0.753 93.0 68.6 -66.1 -23.2 31.2 25.2 65.3 88 93 A D H 3X S+ 0 0 48 -4,-1.2 4,-0.5 2,-0.2 -1,-0.3 0.808 97.6 53.5 -61.1 -33.2 34.2 25.5 62.9 89 94 A L H X4 S+ 0 0 0 -3,-1.1 3,-0.5 -4,-0.5 -2,-0.2 0.920 110.2 46.1 -62.8 -41.4 32.4 28.6 61.6 90 95 A W H 3< S+ 0 0 14 -4,-1.1 -2,-0.2 1,-0.2 -1,-0.2 0.878 115.9 44.0 -70.7 -40.3 32.2 30.0 65.1 91 96 A R H 3< S+ 0 0 63 -4,-2.6 -1,-0.2 118,-0.0 -2,-0.2 0.578 89.4 121.7 -77.1 -9.0 35.8 29.2 65.9 92 97 A H << - 0 0 3 -3,-0.5 4,-0.1 -4,-0.5 -3,-0.1 -0.238 65.4-135.9 -64.8 139.0 36.9 30.6 62.5 93 98 A P S S+ 0 0 26 0, 0.0 112,-0.2 0, 0.0 -1,-0.1 0.704 86.0 66.5 -66.8 -18.1 39.5 33.4 62.5 94 99 A K S S- 0 0 24 -5,-0.1 -47,-0.1 1,-0.1 2,-0.1 -0.758 97.7 -97.3 -98.1 152.3 37.5 35.4 59.8 95 100 A P - 0 0 15 0, 0.0 -47,-2.6 0, 0.0 2,-0.5 -0.434 39.5-145.3 -55.1 137.0 34.0 36.9 60.1 96 101 A V E -c 48 0A 0 -49,-0.2 20,-2.1 -4,-0.1 21,-1.7 -0.964 14.5-168.8-115.6 117.0 31.5 34.5 58.6 97 102 A I E -cd 49 117A 0 -49,-2.6 -47,-2.4 -2,-0.5 2,-0.5 -0.924 5.1-157.9-108.4 126.5 28.6 36.0 56.8 98 103 A V E -cd 50 118A 0 19,-2.8 21,-2.9 -2,-0.5 2,-0.5 -0.914 2.8-164.2-108.4 128.2 25.6 33.8 55.8 99 104 A A E -cd 51 119A 2 -49,-2.7 -47,-0.5 -2,-0.5 2,-0.5 -0.960 9.8-171.1-113.9 114.6 23.4 34.9 53.0 100 105 A V E + d 0 120A 0 19,-2.4 21,-2.2 -2,-0.5 2,-0.3 -0.905 11.5 164.1-112.7 129.5 20.0 33.1 52.8 101 106 A H - 0 0 46 -2,-0.5 -44,-1.9 2,-0.2 2,-0.2 -0.926 57.7 -4.8-132.9 161.5 17.5 33.4 50.0 102 107 A G S S+ 0 0 25 -2,-0.3 23,-3.6 -46,-0.2 2,-0.3 -0.340 119.2 9.2 62.9-118.6 14.5 31.2 49.0 103 108 A Y E + h 0 125C 52 -48,-0.3 -45,-1.7 21,-0.2 -46,-1.1 -0.681 50.5 176.3 -99.0 146.7 14.3 28.2 51.3 104 109 A C E +gh 58 126C 0 21,-2.3 23,-2.4 -2,-0.3 2,-0.4 -0.872 25.2 178.0-142.8 100.6 16.4 27.4 54.5 105 110 A I E > - h 0 127C 27 -47,-2.3 3,-1.9 -2,-0.3 23,-0.2 -0.894 37.2 -40.6-121.2 139.2 15.1 24.2 55.9 106 111 A G T > S+ 0 0 6 21,-2.4 3,-1.9 -2,-0.4 4,-0.4 -0.270 126.4 12.8 60.4-123.9 16.0 21.9 58.9 107 112 A V T >> S+ 0 0 15 1,-0.3 4,-1.9 2,-0.2 3,-0.6 0.669 122.2 66.0 -64.9 -18.8 19.6 21.4 59.5 108 113 A A H <> S+ 0 0 0 -3,-1.9 4,-1.5 1,-0.2 -1,-0.3 0.811 99.3 52.7 -71.4 -28.0 20.5 24.3 57.2 109 114 A A H <4 S+ 0 0 0 -3,-1.9 -1,-0.2 18,-0.2 -2,-0.2 0.550 106.8 53.4 -79.6 -10.4 18.8 26.6 59.7 110 115 A Q H X4 S+ 0 0 0 -3,-0.6 3,-1.2 -4,-0.4 4,-0.3 0.862 105.6 52.7 -84.6 -46.2 21.0 25.1 62.4 111 116 A L H >< S+ 0 0 0 -4,-1.9 3,-2.1 1,-0.3 -2,-0.2 0.909 105.1 55.7 -47.4 -50.1 24.1 25.9 60.3 112 117 A A G >< S+ 0 0 3 -4,-1.5 3,-1.0 1,-0.3 -1,-0.3 0.676 93.1 69.0 -70.6 -17.4 23.1 29.5 60.0 113 118 A S G < S+ 0 0 2 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.598 97.4 54.4 -69.0 -18.1 22.8 29.9 63.8 114 119 A F G < S+ 0 0 5 -3,-2.1 -1,-0.2 -4,-0.3 -2,-0.2 0.237 85.3 106.6-100.9 3.8 26.6 29.6 64.0 115 120 A A < - 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0 0 102 -3,-1.5 4,-2.5 -4,-0.2 3,-0.6 -0.567 67.6-132.7 -68.9 135.8 10.3 6.5 68.9 235 240 A P H 3> S+ 0 0 93 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.880 106.9 55.5 -55.2 -43.2 7.8 4.0 67.4 236 241 A E H 3> S+ 0 0 162 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.871 111.6 46.2 -61.9 -29.6 5.4 6.7 66.3 237 242 A V H <> S+ 0 0 18 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.909 109.4 51.5 -78.0 -40.1 8.3 8.3 64.4 238 243 A T H X S+ 0 0 44 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.896 107.9 54.3 -68.1 -31.5 9.5 5.1 62.8 239 244 A A H X S+ 0 0 52 -4,-2.5 4,-1.9 -5,-0.2 -1,-0.2 0.901 108.5 48.0 -62.0 -40.9 5.9 4.5 61.6 240 245 A I H X S+ 0 0 19 -4,-1.2 4,-1.0 2,-0.2 3,-0.3 0.963 112.1 49.9 -65.7 -45.5 5.9 8.0 59.9 241 246 A R H >X S+ 0 0 50 -4,-2.5 3,-0.8 1,-0.2 4,-0.6 0.893 106.1 56.4 -59.1 -39.1 9.2 7.2 58.4 242 247 A N H >X S+ 0 0 97 -4,-2.4 3,-1.2 1,-0.2 4,-1.0 0.855 94.6 65.8 -58.8 -39.6 7.8 3.8 57.1 243 248 A R H >X S+ 0 0 67 -4,-1.9 4,-2.6 -3,-0.3 3,-0.6 0.838 96.1 59.6 -47.4 -38.4 5.0 5.7 55.3 244 249 A L H << S+ 0 0 57 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.857 95.6 60.5 -61.1 -34.9 7.9 7.0 53.2 245 250 A R H << S+ 0 0 94 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.2 0.819 122.2 21.6 -59.4 -31.3 8.8 3.4 52.2 246 251 A T H << S+ 0 0 113 -4,-1.0 -2,-0.2 -3,-0.6 -3,-0.1 0.895 115.9 54.4-101.3 -54.5 5.3 3.0 50.6 247 252 A E S < S- 0 0 80 -4,-2.6 2,-0.2 1,-0.2 3,-0.0 -0.110 85.9 -85.2 -96.9 169.2 3.8 6.4 49.7 248 253 A D >> - 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0 0 58 0, 0.0 3,-2.2 0, 0.0 4,-0.6 -0.271 48.2-113.5 -56.7 146.5 56.2 1.8 89.5 449 184 B A G >4 S+ 0 0 46 1,-0.3 3,-1.2 2,-0.2 4,-0.4 0.844 114.8 58.7 -48.4 -41.2 57.6 2.8 86.1 450 185 B S G 34 S+ 0 0 103 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.652 109.3 45.1 -70.9 -12.4 57.9 -0.8 85.0 451 186 B E G <> S+ 0 0 98 -3,-2.2 4,-2.8 2,-0.1 -1,-0.3 0.435 81.7 96.5-107.3 -2.3 54.1 -1.4 85.5 452 187 B V H S+ 0 0 68 -4,-0.4 4,-2.6 2,-0.2 5,-0.2 0.951 116.9 48.9 -69.9 -50.0 52.0 0.1 80.5 454 189 B A H > S+ 0 0 45 -4,-0.3 4,-2.8 1,-0.2 5,-0.2 0.907 108.5 56.0 -64.7 -35.4 50.8 -3.2 81.8 455 190 B C H X S+ 0 0 38 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.946 109.0 45.6 -57.2 -48.9 48.5 -1.4 84.3 456 191 B C H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 -2,-0.2 0.858 111.9 52.1 -61.5 -38.9 46.8 0.5 81.4 457 192 B E H X S+ 0 0 47 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.923 108.6 51.9 -63.0 -45.2 46.5 -2.8 79.3 458 193 B S H X S+ 0 0 76 -4,-2.8 4,-1.5 2,-0.2 -2,-0.2 0.913 110.8 46.8 -55.7 -46.6 44.9 -4.5 82.3 459 194 B L H X S+ 0 0 67 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.928 112.2 51.4 -61.8 -41.2 42.4 -1.7 82.7 460 195 B A H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.863 101.9 59.4 -66.8 -34.1 41.7 -1.8 79.0 461 196 B Q H < S+ 0 0 82 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.888 109.3 45.0 -63.0 -35.0 41.1 -5.5 79.0 462 197 B R H >< S+ 0 0 176 -4,-1.5 3,-1.4 1,-0.2 4,-0.3 0.940 112.0 51.4 -72.5 -40.2 38.3 -4.9 81.4 463 198 B X H >< S+ 0 0 39 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.836 97.4 69.4 -63.9 -33.5 37.0 -2.0 79.4 464 199 B K T 3< S+ 0 0 85 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.730 87.0 66.4 -51.7 -29.2 37.0 -4.2 76.3 465 200 B L T < S+ 0 0 129 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.706 87.4 85.2 -72.3 -14.9 34.1 -6.2 77.7 466 201 B X S < S- 0 0 73 -3,-1.8 5,-0.0 -4,-0.3 -3,-0.0 -0.652 93.3-105.4 -86.5 139.4 31.8 -3.2 77.4 467 202 B P >> - 0 0 76 0, 0.0 4,-1.8 0, 0.0 3,-0.9 -0.372 29.5-124.3 -55.8 139.4 30.0 -2.5 74.1 468 203 B P H 3> S+ 0 0 93 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.810 110.8 58.1 -58.2 -32.4 31.8 0.4 72.5 469 204 B A H 3> S+ 0 0 47 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.873 104.6 52.3 -64.3 -34.7 28.5 2.4 72.2 470 205 B V H <> S+ 0 0 56 -3,-0.9 4,-2.5 2,-0.2 5,-0.2 0.943 109.7 47.7 -66.5 -49.0 28.3 2.1 76.0 471 206 B L H X S+ 0 0 16 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.922 110.7 52.5 -54.7 -46.5 31.7 3.5 76.6 472 207 B A H X S+ 0 0 6 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.907 113.6 42.1 -61.4 -42.0 31.1 6.3 74.1 473 208 B X H X S+ 0 0 47 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.843 109.8 55.2 -77.4 -35.1 27.9 7.4 75.9 474 209 B K H X S+ 0 0 110 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.911 111.6 47.7 -57.8 -43.4 29.2 7.1 79.4 475 210 B K H X S+ 0 0 17 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.935 110.1 49.2 -67.5 -47.7 32.0 9.3 78.3 476 211 B R H X S+ 0 0 43 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.894 111.8 50.8 -54.3 -39.3 29.7 12.0 76.6 477 212 B S H X S+ 0 0 67 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.909 111.6 45.8 -73.0 -41.7 27.5 12.1 79.7 478 213 B I H X S+ 0 0 107 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.893 110.1 55.7 -63.7 -38.9 30.4 12.6 82.1 479 214 B N H X S+ 0 0 14 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.858 102.3 55.6 -61.9 -33.2 31.7 15.2 79.8 480 215 B R H X S+ 0 0 51 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.849 106.5 51.2 -66.4 -39.4 28.4 17.1 80.0 481 216 B A H X S+ 0 0 67 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.868 112.4 47.1 -66.5 -34.3 28.7 17.2 83.8 482 217 B X H <>S+ 0 0 49 -4,-1.9 5,-2.4 2,-0.2 -2,-0.2 0.910 111.9 49.3 -66.9 -45.6 32.3 18.6 83.4 483 218 B E H ><5S+ 0 0 23 -4,-2.6 3,-1.9 1,-0.2 6,-0.3 0.904 108.0 53.0 -63.1 -40.5 31.1 21.1 80.9 484 219 B A H 3<5S+ 0 0 86 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.814 106.5 55.9 -62.3 -27.7 28.3 22.2 83.2 485 220 B A T 3<5S- 0 0 87 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.208 130.3 -96.6 -88.0 12.8 31.1 22.7 85.8 486 221 B G T <>5S+ 0 0 31 -3,-1.9 4,-2.5 -5,-0.0 -3,-0.2 0.517 78.3 139.3 93.7 5.0 32.9 25.0 83.5 487 222 B F T 44 S+ 0 0 15 1,-0.2 3,-1.7 2,-0.2 -1,-0.2 0.949 117.5 50.1 -73.9 -45.8 35.3 23.9 78.3 489 224 B A G >4 S+ 0 0 40 -6,-0.3 3,-2.1 1,-0.3 4,-0.2 0.809 97.8 69.7 -64.5 -29.9 34.8 27.6 79.2 490 225 B A G 3< S+ 0 0 63 -4,-2.5 3,-0.3 1,-0.3 -1,-0.3 0.726 100.5 48.8 -58.6 -21.2 37.8 27.4 81.6 491 226 B A G X S+ 0 0 17 -3,-1.7 3,-0.6 -4,-0.4 4,-0.4 0.327 81.6 101.9 -95.7 7.1 40.0 27.1 78.5 492 227 B S T < S+ 0 0 34 -3,-2.1 -1,-0.1 1,-0.2 -2,-0.1 0.672 92.8 20.7 -81.8 -12.5 38.6 30.0 76.5 493 228 B A T 3> S+ 0 0 35 -3,-0.3 4,-1.9 -4,-0.2 -1,-0.2 0.183 88.3 103.5-132.0 14.0 41.3 32.6 77.0 494 229 B I H <> S+ 0 0 8 -3,-0.6 4,-2.2 1,-0.2 5,-0.2 0.889 82.1 55.3 -69.6 -29.9 44.4 30.6 78.0 495 230 B A H > S+ 0 0 3 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.942 108.1 48.1 -62.0 -46.8 45.8 31.1 74.6 496 231 B E H > S+ 0 0 21 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 110.2 53.5 -57.5 -42.9 45.5 34.9 74.9 497 232 B S H X S+ 0 0 50 -4,-1.9 4,-1.4 -91,-0.2 -1,-0.2 0.938 112.0 42.4 -64.9 -42.7 47.1 34.8 78.3 498 233 B D H X S+ 0 0 15 -4,-2.2 4,-1.8 -92,-0.2 -1,-0.2 0.908 111.9 54.1 -73.9 -39.6 50.2 33.0 77.2 499 234 B A H X S+ 0 0 2 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.880 105.9 54.2 -67.2 -31.7 50.5 35.0 74.0 500 235 B L H >< S+ 0 0 116 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.875 106.4 51.2 -63.4 -41.0 50.5 38.2 76.0 501 236 B L H >< S+ 0 0 62 -4,-1.4 3,-1.5 1,-0.2 -2,-0.2 0.857 97.2 66.4 -70.9 -30.1 53.4 37.0 78.2 502 237 B H H 3< S+ 0 0 13 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.738 105.1 48.6 -60.2 -18.1 55.5 36.1 75.1 503 238 B L T << S+ 0 0 85 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.365 79.4 116.1-104.1 2.9 55.5 39.9 74.5 504 239 B E X> - 0 0 96 -3,-1.5 4,-2.5 -4,-0.2 3,-0.8 -0.564 67.9-131.7 -68.4 133.4 56.5 41.1 78.0 505 240 B P H 3> S+ 0 0 92 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.888 108.3 54.2 -51.1 -42.2 59.9 42.9 77.9 506 241 B E H 3> S+ 0 0 162 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.852 112.1 45.9 -63.5 -32.2 61.1 40.9 80.9 507 242 B V H <> S+ 0 0 17 -3,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.900 109.8 51.4 -78.4 -37.5 60.2 37.7 79.0 508 243 B T H X S+ 0 0 48 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.898 108.3 53.6 -70.0 -32.7 61.8 38.7 75.8 509 244 B A H X S+ 0 0 56 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.939 109.8 47.5 -63.8 -40.5 65.0 39.5 77.7 510 245 B I H X S+ 0 0 19 -4,-1.5 4,-1.5 2,-0.2 3,-0.3 0.950 110.9 51.9 -62.8 -46.3 65.0 36.0 79.2 511 246 B R H X S+ 0 0 52 -4,-2.7 4,-1.4 1,-0.2 3,-0.4 0.911 106.5 54.2 -55.6 -43.5 64.4 34.6 75.7 512 247 B N H X S+ 0 0 102 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.841 101.7 58.1 -61.9 -35.0 67.4 36.6 74.4 513 248 B R H >X S+ 0 0 63 -4,-1.8 4,-1.9 -3,-0.3 3,-0.7 0.894 105.4 51.8 -55.4 -40.1 69.6 35.0 77.1 514 249 B L H 3< S+ 0 0 43 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.866 107.9 49.9 -65.1 -39.4 68.6 31.7 75.5 515 250 B R H 3< S+ 0 0 83 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.621 125.1 29.3 -70.7 -14.8 69.6 32.8 72.0 516 251 B T H << S+ 0 0 104 -4,-0.8 2,-0.3 -3,-0.7 -2,-0.2 0.431 114.6 45.5-134.2 -8.0 73.0 34.0 73.3 517 252 B E S < S- 0 0 92 -4,-1.9 2,-0.2 -5,-0.1 3,-0.0 -0.813 94.8 -74.7-127.4 173.0 74.2 32.0 76.4 518 253 B D >> - 0 0 69 -2,-0.3 4,-1.6 1,-0.1 3,-1.0 -0.526 38.8-127.1 -68.7 135.8 74.4 28.2 77.3 519 254 B L H 3> S+ 0 0 63 1,-0.2 4,-3.0 -2,-0.2 5,-0.3 0.884 109.2 57.9 -48.7 -42.1 70.9 26.7 78.1 520 255 B K H 3> S+ 0 0 80 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.818 103.3 52.0 -63.1 -34.9 72.3 25.3 81.4 521 256 B A H <> S+ 0 0 49 -3,-1.0 4,-1.1 2,-0.2 -1,-0.2 0.907 113.3 43.9 -66.5 -43.2 73.4 28.8 82.6 522 257 B V H >< S+ 0 0 0 -4,-1.6 3,-0.6 2,-0.2 4,-0.4 0.943 117.3 44.5 -69.2 -48.2 70.0 30.2 82.0 523 258 B V H >X S+ 0 0 46 -4,-3.0 3,-2.5 1,-0.2 4,-2.0 0.927 108.6 59.7 -56.8 -45.6 68.2 27.3 83.5 524 259 B G H 3< S+ 0 0 51 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.759 96.5 60.9 -58.6 -28.6 70.7 27.4 86.3 525 260 B S T << S+ 0 0 74 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.612 117.0 29.5 -67.4 -18.7 69.6 30.9 87.2 526 261 B Y T <4 S+ 0 0 64 -3,-2.5 -2,-0.2 -4,-0.4 -1,-0.2 0.594 93.7 106.1-117.1 -20.1 65.9 29.6 87.9 527 262 B A < + 0 0 66 -4,-2.0 2,-0.3 -5,-0.1 -98,-0.1 -0.337 42.9 100.6 -73.1 147.4 66.4 26.1 89.1 528 263 B G - 0 0 44 -100,-0.1 -2,-0.0 -99,-0.1 -3,-0.0 -0.970 65.8 -5.4 167.4-161.2 65.9 25.2 92.7 529 264 B E - 0 0 86 -2,-0.3 2,-0.1 1,-0.1 -99,-0.0 -0.274 57.6-134.4 -64.0 141.1 63.5 23.8 95.2 530 265 B S > - 0 0 6 1,-0.1 4,-2.0 -100,-0.1 5,-0.1 -0.394 29.4-105.3 -81.4 166.4 60.0 22.9 94.2 531 266 B S H > S+ 0 0 5 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.916 122.1 51.2 -63.8 -43.5 57.1 23.9 96.4 532 267 B Q H > S+ 0 0 47 -101,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.894 107.9 53.1 -65.6 -32.1 56.6 20.4 97.7 533 268 B E H > S+ 0 0 73 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.891 109.5 51.4 -65.6 -37.6 60.3 20.2 98.6 534 269 B I H X S+ 0 0 51 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.950 109.6 47.5 -63.5 -44.4 59.8 23.5 100.5 535 270 B F H < S+ 0 0 113 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.938 112.7 49.1 -63.5 -45.3 56.9 22.1 102.4 536 271 B Q H >< S+ 0 0 160 -4,-2.5 3,-2.4 3,-0.2 -1,-0.2 0.948 109.3 52.4 -54.9 -50.7 58.7 18.9 103.2 537 272 B R H 3< S+ 0 0 152 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.838 109.1 50.5 -56.9 -35.6 61.8 20.9 104.5 538 273 B H T 3< 0 0 132 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.237 360.0 360.0 -90.4 13.7 59.6 22.9 106.7 539 274 B G < 0 0 100 -3,-2.4 -3,-0.2 -5,-0.1 -2,-0.2 0.697 360.0 360.0 86.8 360.0 58.0 19.7 108.1