==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 24-AUG-11 3TJI . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING ENZYME, N . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTER SP. 638; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,S.R.WASSERMAN,L.L.MORISCO,B.HILL . 1596 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51324.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1064 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 131 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 6.6 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 90 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 162 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 469 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.0 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 3 13 4 4 0 0 8 4 0 12 0 0 0 0 0 4 0 0 4 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 21 7 0 4 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 . 14 6 0 4 0 0 0 4 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 9 4 0 1 0 3 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 M 0 0 91 0, 0.0 1306,-0.0 0, 0.0 1305,-0.0 0.000 360.0 360.0 360.0 129.4 13.6 86.4 42.9 2 2 A T - 0 0 102 1,-0.1 63,-0.0 63,-0.0 0, 0.0 -0.718 360.0 -77.2-114.0 161.5 15.7 89.0 41.2 3 3 A P - 0 0 70 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.268 33.5-146.2 -62.2 139.1 19.5 89.7 41.2 4 4 A V - 0 0 8 25,-0.1 60,-3.4 24,-0.0 2,-0.4 -0.932 22.0-148.6-106.8 108.3 21.0 91.3 44.2 5 5 A I B -A 63 0A 48 -2,-0.7 24,-2.5 58,-0.2 25,-0.3 -0.655 11.0-122.7 -92.1 125.6 23.9 93.5 42.9 6 6 A I E +B 28 0B 1 56,-2.7 55,-2.3 -2,-0.4 22,-0.3 -0.481 28.7 177.8 -64.8 124.5 27.1 94.1 44.9 7 7 A K E - 0 0 124 20,-2.9 2,-0.3 1,-0.4 21,-0.2 0.814 62.7 -16.5 -96.1 -44.6 27.5 97.9 45.3 8 8 A N E -B 27 0B 49 19,-1.4 19,-1.8 51,-0.1 -1,-0.4 -0.975 48.0-145.6-155.3 163.1 30.6 97.9 47.4 9 9 A I E -B 26 0B 3 -2,-0.3 2,-0.3 17,-0.2 17,-0.2 -0.980 25.0-176.5-134.9 124.2 32.9 95.8 49.6 10 10 A E E -B 25 0B 48 15,-2.6 15,-2.4 -2,-0.4 2,-0.4 -0.852 13.6-152.2-121.1 156.9 34.6 97.4 52.6 11 11 A C E -B 24 0B 3 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.996 10.8-172.3-132.3 132.1 37.1 96.2 55.2 12 12 A F E -B 23 0B 24 11,-2.3 11,-2.5 -2,-0.4 2,-0.5 -0.982 11.8-157.2-126.0 134.0 37.5 97.5 58.8 13 13 A I E +B 22 0B 25 -2,-0.4 366,-0.4 9,-0.2 2,-0.3 -0.957 25.4 169.2-106.1 128.3 40.1 96.8 61.4 14 14 A T E -B 21 0B 0 7,-2.3 7,-2.7 -2,-0.5 3,-0.1 -0.996 27.3-164.4-143.0 143.8 38.9 97.5 64.9 15 15 A R + 0 0 68 362,-2.3 5,-0.1 -2,-0.3 327,-0.0 -0.672 19.6 161.9-129.3 74.8 40.2 96.7 68.4 16 16 A P S S- 0 0 11 0, 0.0 325,-0.1 0, 0.0 326,-0.1 0.742 79.8 -7.0 -68.0 -22.8 37.4 97.2 70.9 17 17 A D S S- 0 0 80 2,-0.4 -2,-0.1 -3,-0.1 321,-0.0 0.164 122.1 -32.6-133.3-106.1 39.3 95.2 73.5 18 18 A R S S+ 0 0 170 292,-0.1 2,-0.4 1,-0.1 293,-0.1 0.746 109.4 65.3 -99.5 -29.7 42.5 93.1 73.2 19 19 A H S S- 0 0 45 291,-0.2 2,-0.6 293,-0.1 -2,-0.4 -0.800 76.5-120.9-110.8 138.8 42.5 91.7 69.7 20 20 A N - 0 0 4 -2,-0.4 2,-0.3 21,-0.2 -5,-0.2 -0.640 39.0-164.7 -68.3 116.6 42.7 93.3 66.2 21 21 A L E -B 14 0B 6 -7,-2.7 -7,-2.3 -2,-0.6 2,-0.5 -0.813 9.0-151.6-108.7 146.8 39.5 92.2 64.5 22 22 A V E -B 13 0B 0 -2,-0.3 16,-2.8 -9,-0.2 2,-0.4 -0.978 13.2-175.9-126.6 121.8 38.8 92.4 60.8 23 23 A T E -BC 12 37B 0 -11,-2.5 -11,-2.3 -2,-0.5 2,-0.4 -0.907 13.5-151.8-115.7 142.9 35.2 92.8 59.3 24 24 A V E -BC 11 36B 0 12,-2.3 12,-2.5 -2,-0.4 2,-0.5 -0.941 9.8-162.9-110.2 134.7 34.0 92.8 55.7 25 25 A R E -BC 10 35B 33 -15,-2.4 -15,-2.6 -2,-0.4 2,-0.6 -0.981 1.6-166.8-119.3 119.4 30.9 94.7 54.8 26 26 A V E -BC 9 34B 0 8,-2.7 8,-2.7 -2,-0.5 2,-0.3 -0.941 7.3-169.2-108.7 118.5 29.1 94.0 51.5 27 27 A T E -B 8 0B 29 -19,-1.8 -20,-2.9 -2,-0.6 -19,-1.4 -0.749 5.2-154.4-103.8 154.5 26.5 96.5 50.5 28 28 A T E > -B 6 0B 5 -2,-0.3 3,-1.5 -22,-0.3 -22,-0.2 -0.876 29.7-117.4-128.5 158.2 24.1 96.0 47.6 29 29 A E T 3 S+ 0 0 118 -24,-2.5 -23,-0.1 -2,-0.3 -1,-0.1 0.811 117.4 59.2 -61.5 -30.4 22.1 98.2 45.2 30 30 A Q T 3 S- 0 0 96 -25,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.509 118.0-115.0 -76.8 -10.4 18.9 96.8 46.8 31 31 A G S < S+ 0 0 56 -3,-1.5 2,-0.7 1,-0.2 -2,-0.1 0.622 70.7 135.1 87.3 14.5 20.1 98.1 50.2 32 32 A I - 0 0 54 2,-0.0 2,-0.4 72,-0.0 -1,-0.2 -0.882 39.6-157.7 -98.1 115.6 20.6 94.8 52.0 33 33 A T - 0 0 45 -2,-0.7 2,-0.3 -6,-0.2 -6,-0.2 -0.770 7.5-166.4-101.0 135.2 23.9 94.9 53.9 34 34 A G E -C 26 0B 0 -8,-2.7 -8,-2.7 -2,-0.4 2,-0.4 -0.903 4.4-154.3-118.4 149.4 25.9 91.8 55.0 35 35 A H E -C 25 0B 20 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.959 12.9-179.2-124.4 141.8 28.8 91.5 57.4 36 36 A G E -C 24 0B 0 -12,-2.5 -12,-2.3 -2,-0.4 2,-0.5 -0.918 26.5-114.8-135.5 161.3 31.6 88.9 57.5 37 37 A C E +C 23 0B 1 -2,-0.3 -14,-0.2 54,-0.3 58,-0.2 -0.869 30.9 162.8 -98.9 130.7 34.6 87.9 59.6 38 38 A A + 0 0 0 -16,-2.8 2,-0.6 -2,-0.5 -15,-0.2 -0.121 24.1 159.3-127.8 31.7 38.1 88.1 58.1 39 39 A T + 0 0 0 -17,-0.3 2,-0.4 49,-0.1 243,-0.1 -0.484 15.0 152.0 -74.6 107.7 40.0 88.0 61.4 40 40 A F > - 0 0 0 -2,-0.6 3,-1.5 1,-0.1 7,-0.2 -0.913 29.2-165.4-122.1 92.4 43.7 86.9 61.1 41 41 A Q T 3 S+ 0 0 9 -2,-0.4 -21,-0.2 1,-0.3 -1,-0.1 0.771 77.8 55.0 -63.5 -28.8 44.7 88.9 64.2 42 42 A Q T 3 S+ 0 0 4 836,-0.3 -1,-0.3 1,-0.2 340,-0.1 0.671 122.0 25.7 -78.4 -19.8 48.5 88.7 63.6 43 43 A R S X> S+ 0 0 14 -3,-1.5 4,-1.3 835,-0.1 3,-0.9 -0.131 72.5 142.2-135.9 44.3 48.3 90.2 60.0 44 44 A P H 3> + 0 0 2 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.806 68.5 59.2 -65.6 -34.6 45.2 92.3 59.8 45 45 A L H 3> S+ 0 0 50 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.868 105.0 51.7 -62.1 -35.6 46.6 95.1 57.6 46 46 A A H <> S+ 0 0 0 -3,-0.9 4,-2.2 2,-0.2 -1,-0.2 0.856 106.8 52.7 -69.2 -35.4 47.4 92.6 54.8 47 47 A V H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.946 109.1 50.6 -61.1 -46.4 43.8 91.2 54.9 48 48 A K H X S+ 0 0 68 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.925 107.5 53.0 -59.8 -44.5 42.5 94.7 54.5 49 49 A T H X S+ 0 0 25 -4,-2.2 4,-2.6 1,-0.2 5,-0.4 0.923 109.0 50.3 -54.8 -46.6 44.9 95.2 51.5 50 50 A L H X>S+ 0 0 3 -4,-2.2 5,-2.1 2,-0.2 4,-1.5 0.940 115.5 41.6 -57.5 -48.3 43.5 92.1 49.9 51 51 A V H <>S+ 0 0 0 -4,-2.5 5,-2.3 3,-0.2 -2,-0.2 0.954 121.1 39.7 -67.3 -48.5 39.9 93.2 50.4 52 52 A D H <5S+ 0 0 54 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.872 125.4 33.5 -67.5 -42.2 40.3 96.9 49.4 53 53 A E H <5S+ 0 0 95 -4,-2.6 -1,-0.2 -5,-0.3 -3,-0.2 0.632 134.2 11.8 -94.5 -18.6 42.7 96.4 46.5 54 54 A Y T X5S+ 0 0 13 -4,-1.5 4,-1.5 -5,-0.4 -3,-0.2 0.695 122.9 44.4-128.4 -52.8 41.7 93.1 44.9 55 55 A L H >< S+ 0 0 0 -4,-2.3 3,-2.0 -5,-0.1 -53,-0.3 0.714 81.8 107.5 -96.8 -26.6 33.3 91.8 43.0 60 60 A I T 3< S+ 0 0 75 -4,-2.0 -53,-0.2 1,-0.2 3,-0.1 -0.330 86.2 23.8 -59.6 130.5 31.4 95.1 42.5 61 61 A G T 3 S+ 0 0 52 -55,-2.3 -1,-0.2 1,-0.4 2,-0.1 0.196 95.1 120.9 101.4 -14.2 28.5 94.6 40.0 62 62 A R S < S- 0 0 47 -3,-2.0 -56,-2.7 -57,-0.1 2,-0.8 -0.416 72.8-100.3 -84.8 158.6 28.1 90.9 40.5 63 63 A D B > -A 5 0A 39 -58,-0.2 3,-1.2 1,-0.1 -58,-0.2 -0.701 25.8-159.4 -83.2 110.2 25.0 89.1 41.6 64 64 A A T 3 S+ 0 0 1 -60,-3.4 -1,-0.1 -2,-0.8 37,-0.1 0.595 80.0 78.4 -64.3 -17.4 25.3 88.3 45.3 65 65 A N T 3 S+ 0 0 6 -61,-0.3 2,-1.6 1,-0.2 3,-0.3 0.861 81.1 68.8 -61.3 -35.2 22.6 85.5 45.1 66 66 A N <> + 0 0 18 -3,-1.2 4,-2.2 1,-0.2 1249,-0.2 -0.544 56.9 158.8 -91.5 72.5 25.1 83.0 43.6 67 67 A I H > S+ 0 0 0 -2,-1.6 4,-3.0 1247,-0.9 5,-0.2 0.891 70.0 55.9 -62.8 -39.9 27.4 82.5 46.6 68 68 A E H > S+ 0 0 7 1246,-2.2 4,-2.6 -3,-0.3 5,-0.2 0.950 110.1 42.9 -65.6 -47.1 28.6 79.1 45.3 69 69 A D H > S+ 0 0 11 1247,-1.9 4,-2.9 1245,-0.2 -1,-0.2 0.939 115.2 49.9 -62.4 -45.5 29.9 80.5 41.9 70 70 A L H X S+ 0 0 6 -4,-2.2 4,-3.1 1246,-0.2 5,-0.3 0.902 111.1 49.2 -62.2 -42.8 31.4 83.6 43.5 71 71 A W H X S+ 0 0 24 -4,-3.0 4,-2.7 2,-0.2 -1,-0.2 0.952 112.6 47.1 -58.5 -50.0 33.2 81.5 46.2 72 72 A Q H X S+ 0 0 19 -4,-2.6 4,-1.3 -5,-0.2 -2,-0.2 0.923 116.3 45.5 -59.5 -43.2 34.6 79.1 43.5 73 73 A M H X S+ 0 0 0 -4,-2.9 4,-0.8 -5,-0.2 3,-0.4 0.947 114.7 45.3 -62.7 -54.2 35.7 82.1 41.3 74 74 A M H >< S+ 0 0 5 -4,-3.1 3,-0.7 1,-0.2 4,-0.4 0.884 107.4 61.5 -58.9 -37.8 37.2 84.2 44.2 75 75 A N H 3< S+ 0 0 13 -4,-2.7 7,-0.3 -5,-0.3 3,-0.3 0.891 116.9 27.8 -59.1 -39.5 39.0 81.0 45.5 76 76 A V H >< S+ 0 0 5 -4,-1.3 3,-2.0 -3,-0.4 -1,-0.2 0.381 90.7 107.3-102.0 3.6 41.0 80.6 42.2 77 77 A N T << S+ 0 0 11 -4,-0.8 1110,-0.2 -3,-0.7 -1,-0.2 0.712 82.7 42.2 -60.7 -27.5 41.1 84.3 41.2 78 78 A A T 3 S- 0 0 1 -4,-0.4 2,-2.0 2,-0.4 764,-0.3 0.303 102.7-129.7-100.4 9.9 44.8 84.9 42.0 79 79 A Y S < S+ 0 0 5 -3,-2.0 -1,-0.2 1108,-0.1 2,-0.1 -0.566 95.3 71.7 71.4 -74.9 45.8 81.5 40.4 80 80 A W S S+ 0 0 2 -2,-2.0 -2,-0.4 -3,-0.1 2,-0.2 -0.446 76.5 170.5 -59.8 143.4 47.8 80.7 43.6 81 81 A R + 0 0 17 977,-0.4 -5,-0.1 -2,-0.1 -6,-0.1 -0.817 22.8 52.8-154.9 177.0 45.2 80.0 46.4 82 82 A N + 0 0 9 -7,-0.3 4,-0.4 -2,-0.2 179,-0.2 -0.010 56.9 110.6 65.4 177.3 44.7 78.8 49.9 83 83 A G S > S- 0 0 2 177,-2.5 4,-2.2 200,-0.2 5,-0.3 -0.026 78.9 -76.6 100.1 160.9 46.6 80.2 52.9 84 84 A P H > S+ 0 0 1 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.859 125.8 40.2 -65.5 -39.2 45.6 82.3 56.0 85 85 A L H > S+ 0 0 3 2,-0.2 4,-2.2 3,-0.1 5,-0.2 0.952 116.6 46.4 -74.1 -51.0 45.5 85.7 54.2 86 86 A M H > S+ 0 0 17 -4,-0.4 4,-2.0 1,-0.2 5,-0.2 0.928 116.5 46.4 -56.8 -45.1 43.8 84.6 50.9 87 87 A N H X S+ 0 0 5 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.874 109.6 51.8 -72.4 -36.7 41.2 82.5 52.8 88 88 A N H X S+ 0 0 0 -4,-1.5 4,-2.2 -5,-0.3 -1,-0.2 0.918 108.4 52.4 -64.6 -40.9 40.3 85.2 55.4 89 89 A A H X S+ 0 0 2 -4,-2.2 4,-1.3 1,-0.2 -2,-0.2 0.959 113.4 43.2 -58.2 -52.4 39.7 87.8 52.7 90 90 A I H X S+ 0 0 6 -4,-2.0 4,-3.6 1,-0.2 -2,-0.2 0.899 109.1 59.7 -61.3 -42.9 37.3 85.4 50.9 91 91 A S H X S+ 0 0 0 -4,-2.7 4,-2.9 191,-0.4 5,-0.4 0.903 100.7 54.3 -49.1 -49.2 35.7 84.4 54.2 92 92 A G H X S+ 0 0 0 -4,-2.2 4,-1.8 -56,-0.2 -1,-0.2 0.924 114.8 40.3 -53.7 -45.2 34.7 88.0 54.9 93 93 A V H X S+ 0 0 0 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.939 114.8 51.6 -69.7 -48.8 32.9 88.2 51.6 94 94 A D H X S+ 0 0 0 -4,-3.6 4,-2.0 1,-0.2 -2,-0.2 0.929 112.1 45.4 -56.5 -50.4 31.4 84.7 51.7 95 95 A M H X S+ 0 0 3 -4,-2.9 4,-2.4 1,-0.2 -60,-0.2 0.926 111.4 53.2 -61.0 -46.4 29.9 85.2 55.2 96 96 A A H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.4 -1,-0.2 0.895 108.3 51.2 -55.7 -38.9 28.5 88.6 54.2 97 97 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.882 110.3 47.6 -67.8 -36.3 26.8 87.0 51.2 98 98 A W H X S+ 0 0 4 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.866 108.8 55.3 -68.6 -35.4 25.2 84.4 53.4 99 99 A D H X S+ 0 0 6 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.930 108.4 49.5 -60.8 -43.8 24.1 87.2 55.7 100 100 A I H X S+ 0 0 2 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.905 109.0 51.2 -61.6 -43.4 22.5 88.8 52.7 101 101 A K H X S+ 0 0 2 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.875 109.9 48.7 -66.5 -40.3 20.7 85.6 51.7 102 102 A G H X>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 4,-1.3 0.915 111.8 49.1 -65.8 -42.2 19.2 85.0 55.2 103 103 A Q H ><5S+ 0 0 70 -4,-2.0 3,-0.6 260,-0.2 -2,-0.2 0.945 112.4 48.7 -59.4 -46.1 18.0 88.5 55.3 104 104 A L H 3<5S+ 0 0 72 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.870 115.0 44.8 -61.4 -36.0 16.4 88.1 51.9 105 105 A A H 3<5S- 0 0 7 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.644 107.6-125.8 -80.7 -16.2 14.8 84.8 52.9 106 106 A G T <<5S+ 0 0 37 -4,-1.3 -3,-0.2 -3,-0.6 -4,-0.1 0.851 72.4 118.3 67.9 35.1 13.6 86.3 56.3 107 107 A M S > -d 364 0C 4 0, 0.0 3,-1.4 0, 0.0 4,-1.1 -0.315 45.2-108.3 -56.7 151.0 18.3 82.9 60.5 109 109 A L H >> S+ 0 0 0 255,-2.2 4,-1.2 1,-0.3 3,-0.9 0.875 118.3 55.8 -52.5 -44.3 21.3 81.5 58.7 110 110 A Y H 34>S+ 0 0 18 1,-0.3 5,-1.9 254,-0.2 4,-0.4 0.746 102.0 59.5 -66.3 -22.3 21.1 78.0 60.2 111 111 A Q H X45S+ 0 0 7 -3,-1.4 3,-0.7 3,-0.2 -1,-0.3 0.820 99.3 56.2 -71.8 -33.1 17.5 77.8 58.9 112 112 A L H <<5S+ 0 0 1 -4,-1.1 -2,-0.2 -3,-0.9 -1,-0.2 0.876 103.1 56.2 -59.8 -37.7 18.7 78.3 55.3 113 113 A F T 3<5S- 0 0 18 -4,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.675 138.6 -76.8 -70.0 -19.2 21.0 75.3 55.8 114 114 A G T < 5S- 0 0 0 -3,-0.7 1154,-2.4 -4,-0.4 1153,-0.3 0.418 71.7 -98.4 127.0 6.8 18.0 73.0 56.7 115 115 A G < - 0 0 0 -5,-1.9 1151,-0.2 1151,-0.2 -4,-0.1 -0.210 68.3 -7.9 83.3-171.2 17.2 74.1 60.3 116 116 A K + 0 0 36 1,-0.1 1153,-1.7 1152,-0.1 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132.9 19.3 34.5 37.2 1597 397 D H - 0 0 13 -8,-2.6 -8,-0.4 -2,-0.2 -188,-0.1 -0.926 37.2 -87.3-121.1 152.4 21.5 37.5 36.7 1598 398 D T 0 0 30 -2,-0.3 -10,-0.1 -190,-0.2 -1126,-0.0 -0.411 360.0 360.0 -53.4 122.8 21.4 40.9 38.3 1599 399 D P 0 0 10 0, 0.0 -12,-0.1 0, 0.0 -1,-0.1 -0.223 360.0 360.0 -85.7 360.0 18.9 42.7 35.9