==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 23-AUG-11 3TJ4 . COMPND 2 MOLECULE: MANDELATE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR M.W.VETTING,J.T.BOUVIER,S.R.WASSERMAN,L.L.MORISCO,H.J.IMKER, . 720 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26951.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 514 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 9.7 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 36 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 227 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.5 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 5 1 0 4 0 4 4 0 0 4 4 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 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 0 PARALLEL BRIDGES PER LADDER . 4 6 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 2 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 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 80 0, 0.0 66,-2.9 0, 0.0 67,-0.2 0.000 360.0 360.0 360.0 155.1 41.7 28.4 18.7 2 2 A K B -A 66 0A 137 64,-0.2 27,-2.0 65,-0.1 2,-0.4 -0.380 360.0-118.1 -70.4 139.8 39.6 25.6 17.1 3 3 A I E +B 28 0B 3 62,-2.6 61,-2.8 59,-0.4 25,-0.3 -0.651 33.4 175.1 -74.2 126.0 37.0 23.9 19.2 4 4 A T E + 0 0 79 23,-2.8 2,-0.3 -2,-0.4 24,-0.2 0.590 61.1 15.7-110.2 -16.8 37.8 20.2 19.5 5 5 A A E -B 27 0B 27 22,-1.5 22,-2.4 57,-0.1 2,-0.4 -0.982 48.2-165.3-157.8 149.1 35.1 18.9 21.9 6 6 A V E +B 26 0B 18 -2,-0.3 20,-0.2 20,-0.2 53,-0.1 -0.969 17.5 177.6-135.9 118.0 31.8 19.9 23.4 7 7 A E E -B 25 0B 83 18,-2.9 18,-2.8 -2,-0.4 2,-0.1 -0.964 16.4-147.7-127.6 114.5 30.6 18.0 26.4 8 8 A P E -B 24 0B 23 0, 0.0 2,-0.3 0, 0.0 16,-0.3 -0.394 18.3-172.3 -74.5 159.7 27.4 18.7 28.3 9 9 A F E -B 23 0B 17 14,-2.1 14,-2.3 -2,-0.1 2,-0.4 -0.984 15.4-152.8-148.6 157.8 27.1 18.1 32.0 10 10 A I E -BC 22 358B 2 348,-0.5 348,-2.6 -2,-0.3 2,-0.4 -0.992 10.2-174.1-134.0 122.9 24.4 18.1 34.7 11 11 A L E -BC 21 357B 0 10,-2.6 10,-2.4 -2,-0.4 2,-0.7 -0.970 11.0-162.5-113.7 134.3 25.1 18.8 38.4 12 12 A H E -B 20 0B 20 344,-2.4 8,-0.2 -2,-0.4 29,-0.0 -0.876 22.8-170.6-112.8 95.3 22.4 18.5 41.1 13 13 A L E -B 19 0B 0 6,-2.6 6,-2.9 -2,-0.7 308,-0.1 -0.672 19.9-117.5 -95.1 138.6 23.9 20.5 44.0 14 14 A P E B 18 0B 44 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.267 360.0 360.0 -70.0 158.6 22.4 20.5 47.5 15 15 A L 0 0 101 2,-0.9 3,-0.1 306,-0.0 306,-0.1 0.147 360.0 360.0 -93.4 360.0 21.1 23.8 49.1 16 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 17 28 A T 0 0 151 0, 0.0 -2,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -25.0 15.8 20.5 47.1 18 29 A H E -B 14 0B 76 23,-0.3 2,-0.5 -4,-0.2 -6,-0.0 -0.956 360.0-127.4-136.1 157.4 18.7 20.8 44.7 19 30 A W E -B 13 0B 35 -6,-2.9 -6,-2.6 -2,-0.3 2,-0.6 -0.918 25.7-134.9-104.3 131.9 20.0 23.5 42.3 20 31 A G E -BD 12 40B 0 20,-2.9 20,-2.2 -2,-0.5 2,-0.7 -0.774 16.8-171.8 -90.8 118.5 20.6 22.4 38.8 21 32 A V E +BD 11 39B 0 -10,-2.4 -10,-2.6 -2,-0.6 2,-0.5 -0.939 18.3 175.2-104.8 107.2 23.8 23.5 37.1 22 33 A V E +BD 10 38B 0 16,-1.7 16,-3.0 -2,-0.7 2,-0.2 -0.959 19.9 105.1-123.6 118.2 23.3 22.4 33.5 23 34 A G E -BD 9 37B 0 -14,-2.3 -14,-2.1 -2,-0.5 2,-0.4 -0.735 54.0 -72.8-163.1-155.5 25.9 23.3 30.9 24 35 A A E -BD 8 36B 0 12,-2.5 12,-1.8 -16,-0.3 2,-0.5 -0.984 14.2-153.8-134.4 136.7 28.7 22.7 28.5 25 36 A K E -BD 7 35B 45 -18,-2.8 -18,-2.9 -2,-0.4 2,-0.5 -0.976 22.0-165.6-104.3 123.0 32.4 22.1 28.8 26 37 A I E -BD 6 34B 0 8,-2.8 8,-3.0 -2,-0.5 2,-0.4 -0.944 0.7-160.2-114.5 124.2 34.1 23.3 25.5 27 38 A T E -BD 5 33B 18 -22,-2.4 -23,-2.8 -2,-0.5 -22,-1.5 -0.854 2.9-156.7-105.7 139.3 37.7 22.2 24.8 28 39 A T E > -B 3 0B 1 4,-2.3 3,-2.5 -2,-0.4 -25,-0.2 -0.661 35.8 -98.5-109.4 169.9 40.0 24.0 22.3 29 40 A S T 3 S+ 0 0 70 -27,-2.0 -26,-0.1 1,-0.3 -1,-0.0 0.705 120.7 59.0 -63.8 -21.8 43.0 22.6 20.5 30 41 A D T 3 S- 0 0 66 -28,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.366 120.4-106.3 -86.7 2.6 45.4 24.2 23.0 31 42 A G S < S+ 0 0 47 -3,-2.5 -2,-0.1 1,-0.3 2,-0.1 0.368 71.7 144.1 89.7 -4.2 43.8 22.2 25.8 32 43 A I - 0 0 40 -5,-0.0 -4,-2.3 1,-0.0 2,-0.5 -0.446 35.9-153.5 -67.9 141.3 42.0 25.1 27.4 33 44 A E E -D 27 0B 72 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.983 6.5-162.8-123.2 121.9 38.6 24.1 28.7 34 45 A G E -D 26 0B 0 -8,-3.0 -8,-2.8 -2,-0.5 2,-0.4 -0.836 3.6-157.7-104.7 144.0 35.7 26.6 29.1 35 46 A Y E +D 25 0B 21 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.961 16.8 163.3-122.2 138.5 32.6 26.1 31.2 36 47 A G E +D 24 0B 0 -12,-1.8 -12,-2.5 -2,-0.4 2,-0.3 -0.985 9.2 172.5-148.0 153.5 29.2 27.7 30.9 37 48 A F E -D 23 0B 4 -2,-0.3 -14,-0.3 -14,-0.3 2,-0.2 -0.996 25.3-137.2-158.2 157.2 25.8 26.8 32.4 38 49 A T E -D 22 0B 2 -16,-3.0 -16,-1.7 -2,-0.3 2,-0.4 -0.529 32.7-115.0-102.7 178.3 22.2 27.7 33.0 39 50 A G E +D 21 0B 13 230,-0.3 2,-0.3 -2,-0.2 -18,-0.2 -0.972 37.4 166.8-121.3 135.0 20.4 27.2 36.2 40 51 A T E -D 20 0B 18 -20,-2.2 -20,-2.9 -2,-0.4 7,-0.0 -0.835 51.3 -98.3-136.7 175.2 17.4 24.8 36.7 41 52 A H - 0 0 154 -2,-0.3 -23,-0.3 -22,-0.2 3,-0.1 0.308 63.2-114.4 -78.2 6.8 15.2 23.1 39.4 42 53 A A + 0 0 12 1,-0.2 2,-0.7 -31,-0.1 -23,-0.1 0.825 61.9 151.3 67.1 35.2 17.4 20.0 39.0 43 54 A H >> - 0 0 126 1,-0.1 4,-2.6 -23,-0.1 3,-0.5 -0.903 40.7-144.0 -95.6 116.3 14.8 17.7 37.6 44 55 A L H 3> S+ 0 0 43 -2,-0.7 4,-2.3 1,-0.2 5,-0.2 0.856 90.9 53.5 -53.1 -46.2 16.8 15.2 35.5 45 56 A P H 34 S+ 0 0 102 0, 0.0 4,-0.5 0, 0.0 -1,-0.2 0.891 116.0 39.0 -65.0 -34.8 14.4 14.7 32.6 46 57 A S H X> S+ 0 0 58 -3,-0.5 4,-1.1 2,-0.2 3,-0.9 0.859 111.7 57.9 -78.5 -35.0 14.0 18.4 31.8 47 58 A D H >X S+ 0 0 2 -4,-2.6 4,-1.9 1,-0.2 3,-0.6 0.900 101.4 58.5 -55.7 -39.3 17.7 19.1 32.5 48 59 A R H 3X S+ 0 0 75 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.722 93.7 64.2 -68.8 -22.1 18.4 16.5 29.7 49 60 A L H <> S+ 0 0 100 -3,-0.9 4,-1.8 -4,-0.5 -1,-0.2 0.919 106.2 45.3 -62.7 -41.5 16.4 18.5 27.2 50 61 A I H S+ 0 0 32 -4,-2.4 4,-3.0 2,-0.2 5,-0.6 0.889 106.5 52.3 -65.4 -39.3 20.6 17.1 24.4 53 64 A C H X>S+ 0 0 11 -4,-1.8 5,-2.2 -5,-0.2 4,-1.7 0.946 111.9 47.4 -58.8 -45.6 20.3 20.4 22.6 54 65 A I H <>S+ 0 0 0 -4,-2.1 5,-2.4 3,-0.2 -2,-0.2 0.953 122.2 32.5 -60.3 -50.0 23.9 21.1 23.4 55 66 A S H <5S+ 0 0 27 -4,-2.9 -2,-0.2 3,-0.2 -3,-0.2 0.891 127.7 35.6 -76.3 -40.3 25.2 17.7 22.3 56 67 A D H <5S+ 0 0 85 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.760 132.9 18.4 -90.9 -26.7 22.9 16.9 19.5 57 68 A C T <>> -A 2 0A 46 -64,-0.2 3,-1.9 -2,-0.2 -64,-0.2 -0.657 25.4-152.9 -72.6 112.3 37.5 29.2 16.2 67 78 A A T 3 S+ 0 0 2 -66,-2.9 3,-0.2 -2,-0.7 -1,-0.2 0.726 90.1 72.0 -58.8 -24.6 36.3 29.7 19.7 68 79 A S T 3 S+ 0 0 19 -67,-0.2 2,-2.1 1,-0.2 3,-0.3 0.811 80.1 76.8 -59.6 -28.0 37.6 33.3 19.7 69 80 A D <> + 0 0 17 -3,-1.9 4,-2.7 1,-0.2 5,-0.2 -0.255 55.8 149.2 -82.4 52.6 34.8 34.2 17.3 70 81 A H H > + 0 0 2 -2,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.803 68.4 49.8 -61.2 -32.1 32.2 34.3 20.2 71 82 A S H > S+ 0 0 19 411,-1.1 4,-1.6 -3,-0.3 -1,-0.2 0.925 113.4 44.8 -72.1 -45.4 30.1 37.0 18.6 72 83 A R H > S+ 0 0 64 410,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.895 114.0 50.5 -64.0 -40.4 29.8 35.2 15.2 73 84 A L H X S+ 0 0 2 -4,-2.7 4,-2.4 409,-0.3 5,-0.3 0.851 102.9 59.6 -70.4 -32.6 29.2 31.9 16.9 74 85 A W H X S+ 0 0 22 -4,-1.7 4,-3.0 -5,-0.2 5,-0.2 0.962 110.9 42.1 -55.6 -49.8 26.4 33.4 19.0 75 86 A T H X S+ 0 0 54 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.897 109.9 57.3 -64.7 -41.3 24.6 34.3 15.8 76 87 A K H < S+ 0 0 68 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.927 116.8 34.3 -58.1 -46.0 25.4 31.0 14.1 77 88 A L H >< S+ 0 0 2 -4,-2.4 3,-0.8 2,-0.2 -2,-0.2 0.925 118.4 50.6 -75.0 -45.6 23.7 29.0 16.9 78 89 A A H 3< S+ 0 0 11 -4,-3.0 -2,-0.2 -5,-0.3 -3,-0.2 0.859 118.8 37.2 -62.3 -36.6 20.9 31.5 17.7 79 90 A R T 3< S+ 0 0 103 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.349 74.8 134.0-102.3 5.3 19.8 31.8 14.1 80 91 A Y X> - 0 0 102 -3,-0.8 4,-2.9 -4,-0.3 3,-0.9 -0.403 60.2-131.7 -56.9 121.8 20.3 28.3 12.9 81 92 A P H 3> S+ 0 0 101 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.847 98.4 45.0 -55.3 -46.9 17.0 27.9 11.1 82 93 A S H 34 S+ 0 0 75 1,-0.2 4,-0.4 2,-0.2 -2,-0.1 0.808 119.7 44.6 -67.1 -26.5 15.7 24.6 12.3 83 94 A L H X4 S+ 0 0 17 -3,-0.9 3,-1.2 2,-0.2 -1,-0.2 0.912 111.3 48.3 -84.5 -45.6 16.7 25.5 15.9 84 95 A Q H >< S+ 0 0 52 -4,-2.9 3,-1.6 1,-0.3 -2,-0.2 0.808 101.9 68.4 -66.2 -24.4 15.3 29.1 16.0 85 96 A W T 3< S+ 0 0 232 -4,-1.8 -1,-0.3 -5,-0.4 -2,-0.2 0.833 112.4 30.1 -58.2 -34.5 12.1 27.6 14.5 86 97 A V T < S+ 0 0 99 -3,-1.2 6,-0.4 -4,-0.4 -1,-0.3 0.043 129.4 44.5-110.3 26.2 11.6 25.9 17.9 87 98 A G < + 0 0 14 -3,-1.6 -3,-0.1 5,-0.1 3,-0.1 -0.191 27.1 127.5-139.3-140.7 13.4 28.6 19.8 88 99 A R S S+ 0 0 172 -10,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.303 104.2 15.6 78.9 -1.5 14.0 32.4 20.5 89 100 A A S > S+ 0 0 39 -3,-0.1 3,-0.5 -5,-0.0 4,-0.4 -0.937 105.8 35.1 179.2 167.4 13.3 31.4 24.1 90 101 A G T >> S- 0 0 19 -2,-0.3 4,-2.1 1,-0.2 3,-0.7 -0.313 111.7 -2.7 70.4-151.0 13.1 28.4 26.3 91 102 A I H 3> S+ 0 0 66 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.823 132.4 48.1 -48.5 -50.6 15.2 25.3 26.0 92 103 A T H <> S+ 0 0 14 -3,-0.5 4,-2.0 -6,-0.4 -1,-0.3 0.888 113.5 48.0 -62.5 -37.7 17.3 26.3 22.9 93 104 A H H <> S+ 0 0 12 -3,-0.7 4,-2.2 -4,-0.4 -1,-0.2 0.860 110.4 51.1 -73.6 -34.9 18.0 29.7 24.3 94 105 A L H X S+ 0 0 17 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.886 110.9 49.0 -66.9 -39.2 19.1 28.3 27.7 95 106 A A H X S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.890 109.2 53.4 -66.3 -38.1 21.4 25.9 25.9 96 107 A L H X S+ 0 0 3 -4,-2.0 4,-3.0 -5,-0.2 -2,-0.2 0.908 104.7 55.5 -59.3 -44.7 22.8 28.8 23.9 97 108 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 177,-0.3 0.925 106.2 50.5 -54.8 -46.6 23.5 30.7 27.1 98 109 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -74,-0.2 0.914 112.7 46.2 -59.4 -45.4 25.6 27.8 28.4 99 110 A V H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.939 111.9 51.0 -61.9 -47.3 27.6 27.7 25.2 100 111 A D H X S+ 0 0 2 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.921 109.3 49.5 -59.3 -46.8 28.1 31.4 25.1 101 112 A V H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.915 109.2 53.7 -59.8 -40.5 29.4 31.6 28.7 102 113 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -1,-0.2 0.895 107.0 51.3 -60.1 -41.4 31.8 28.7 28.0 103 114 A L H X S+ 0 0 3 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.899 110.9 47.4 -65.9 -38.1 33.2 30.6 25.0 104 115 A W H X S+ 0 0 19 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.860 108.5 55.3 -68.1 -35.9 33.8 33.7 27.1 105 116 A D H X S+ 0 0 1 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.930 109.6 47.6 -60.3 -45.6 35.4 31.6 29.8 106 117 A I H X S+ 0 0 9 -4,-2.3 4,-3.2 2,-0.2 5,-0.3 0.927 108.9 54.4 -58.0 -47.1 37.8 30.3 27.2 107 118 A K H X S+ 0 0 31 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.935 113.5 40.6 -56.2 -47.4 38.5 33.9 26.0 108 119 A A H X>S+ 0 0 0 -4,-2.4 5,-2.0 2,-0.2 4,-0.8 0.892 114.6 52.5 -72.7 -37.6 39.5 35.1 29.4 109 120 A K H ><5S+ 0 0 43 -4,-2.7 3,-0.8 233,-0.2 -2,-0.2 0.926 109.3 49.0 -60.1 -45.6 41.4 31.9 30.2 110 121 A K H 3<5S+ 0 0 115 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.875 111.3 50.3 -63.3 -35.7 43.4 32.2 27.0 111 122 A A H 3<5S- 0 0 52 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.631 110.4-127.7 -74.0 -15.1 44.1 35.9 27.9 112 123 A G T <<5S+ 0 0 45 -4,-0.8 -3,-0.2 -3,-0.8 -2,-0.1 0.718 71.3 100.2 76.2 23.6 45.2 34.8 31.4 113 124 A V S > -e 343 0C 13 0, 0.0 4,-2.3 0, 0.0 3,-1.1 -0.455 44.8-111.4 -66.7 149.7 39.6 37.2 35.1 115 126 A L H 3> S+ 0 0 0 228,-2.5 4,-2.4 1,-0.3 6,-0.2 0.832 114.8 58.2 -52.8 -42.7 36.7 38.2 32.9 116 127 A W H 34>S+ 0 0 14 227,-0.2 5,-1.7 1,-0.2 4,-0.4 0.858 111.7 43.7 -59.6 -34.6 36.0 41.5 34.6 117 128 A H H X45S+ 0 0 35 -3,-1.1 3,-1.4 3,-0.2 -2,-0.2 0.920 109.8 55.1 -74.8 -45.2 39.6 42.5 33.8 118 129 A Y H 3<5S+ 0 0 14 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.890 104.6 55.7 -50.0 -43.1 39.4 41.1 30.2 119 130 A L T 3<5S- 0 0 17 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.624 136.6 -73.1 -73.8 -15.3 36.3 43.3 29.6 120 131 A G T < 5S- 0 0 0 -3,-1.4 314,-1.8 -4,-0.4 313,-1.1 0.474 77.0 -76.0 137.6 6.1 38.1 46.5 30.5 121 132 A G < - 0 0 0 -5,-1.7 2,-0.3 312,-0.2 -4,-0.0 -0.281 65.0 -38.3 105.0 174.7 38.7 46.8 34.2 122 133 A A - 0 0 11 1,-0.1 186,-0.2 -2,-0.1 185,-0.1 -0.553 27.0-167.1 -87.1 135.2 36.8 47.5 37.5 123 134 A R S S+ 0 0 72 184,-3.1 2,-0.3 -2,-0.3 185,-0.1 0.511 80.4 25.7 -91.1 -7.2 34.1 50.1 37.8 124 135 A T - 0 0 41 183,-0.7 3,-0.2 1,-0.1 -1,-0.1 -0.992 66.8-132.0-152.6 153.2 34.2 49.9 41.7 125 136 A A S S+ 0 0 108 -2,-0.3 2,-0.3 1,-0.3 213,-0.1 0.647 99.5 17.0 -76.9 -15.6 36.6 48.9 44.4 126 137 A G - 0 0 22 211,-0.1 2,-0.6 181,-0.0 -1,-0.3 -0.835 65.4-145.0-163.8 120.2 33.9 46.8 46.0 127 138 A V E -F 336 0D 0 209,-0.5 209,-3.2 -2,-0.3 2,-0.2 -0.759 29.1-135.6 -85.1 117.5 30.6 45.3 44.8 128 139 A E E -F 335 0D 75 -2,-0.6 187,-2.6 185,-0.4 2,-0.3 -0.509 18.1-142.5 -77.3 144.7 28.1 45.3 47.7 129 140 A A E -h 315 0E 2 205,-2.5 29,-0.4 185,-0.2 2,-0.4 -0.714 7.0-151.8-104.7 152.3 26.0 42.2 48.2 130 141 A Y E -h 316 0E 3 185,-1.9 187,-2.3 -2,-0.3 2,-0.7 -0.994 22.4-127.0-121.7 136.9 22.5 41.6 49.3 131 142 A N E +hi 317 160E 10 28,-2.3 30,-2.2 -2,-0.4 187,-0.2 -0.711 34.8 163.5 -89.0 113.1 21.5 38.5 51.1 132 143 A T > + 0 0 2 185,-2.2 3,-1.8 -2,-0.7 31,-0.2 0.683 65.1 76.4 -91.5 -25.1 18.6 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291 B V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.899 111.6 52.4 -67.1 -39.6 24.8 53.1 21.2 643 292 B A H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.893 110.2 49.1 -63.7 -37.6 25.1 50.2 18.8 644 293 B D H X S+ 0 0 6 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.890 109.0 52.7 -67.0 -40.0 23.6 47.8 21.5 645 294 B L H X S+ 0 0 0 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.934 110.9 47.2 -58.1 -46.3 20.8 50.4 22.1 646 295 B A H ><>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-0.9 0.918 109.2 54.0 -60.8 -44.6 20.1 50.3 18.3 647 296 B L H ><5S+ 0 0 8 -4,-2.5 3,-1.9 1,-0.3 -1,-0.2 0.901 102.2 58.1 -55.8 -43.4 20.2 46.5 18.3 648 297 B A H 3<5S+ 0 0 0 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.788 111.2 42.3 -58.3 -29.1 17.6 46.4 21.1 649 298 B H T <<5S- 0 0 13 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.328 112.8-120.5 -97.0 3.2 15.3 48.3 18.8 650 299 B R T < 5 + 0 0 113 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.833 64.4 146.1 56.7 35.9 16.2 46.2 15.8 651 300 B L < - 0 0 41 -5,-2.4 -1,-0.2 -6,-0.1 2,-0.1 -0.799 51.6-107.6-102.4 146.1 17.4 49.4 14.0 652 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0 0 0 -3,-2.0 4,-0.2 1,-0.2 -2,-0.1 0.869 89.5 22.4 -58.8 -38.0 39.3 53.8 9.5 663 312 B V T >> S+ 0 0 2 -4,-0.2 4,-1.5 2,-0.1 3,-1.3 0.822 119.1 61.2 -92.0 -41.7 37.8 52.6 12.8 664 313 B H H 3> S+ 0 0 0 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.765 90.2 69.1 -64.7 -24.8 34.2 52.0 11.7 665 314 B V H 3X S+ 0 0 2 -4,-2.1 4,-1.7 1,-0.2 -1,-0.3 0.908 104.2 45.2 -56.9 -39.4 35.2 49.4 9.1 666 315 B H H <> S+ 0 0 0 -3,-1.3 4,-1.3 -4,-0.2 -2,-0.2 0.944 113.8 47.8 -66.1 -48.0 36.1 47.2 12.2 667 316 B L H X S+ 0 0 0 -4,-1.5 4,-3.0 1,-0.2 -2,-0.2 0.873 112.8 48.3 -65.1 -35.6 32.9 48.0 14.0 668 317 B S H < S+ 0 0 0 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.849 108.7 53.4 -73.2 -34.7 30.7 47.3 11.0 669 318 B Y H < S+ 0 0 5 -4,-1.7 -184,-2.9 -5,-0.3 -183,-0.7 0.778 123.1 30.1 -66.8 -23.4 32.5 44.0 10.3 670 319 B W H < S+ 0 0 23 -4,-1.3 -2,-0.2 -186,-0.2 -3,-0.2 0.884 94.4 82.0-103.3 -53.8 31.7 43.0 13.9 671 320 B H >< - 0 0 1 -4,-3.0 3,-2.0 -5,-0.2 -18,-0.1 -0.409 67.3-142.1 -72.0 127.9 28.6 44.5 15.4 672 321 B P T 3 S+ 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S S+ 0 0 43 1,-0.2 -301,-0.1 2,-0.1 3,-0.1 0.794 89.0 13.8 -52.4 -44.3 40.3 61.5 1.3 683 332 B I S > S+ 0 0 0 -3,-0.4 3,-2.3 1,-0.1 -1,-0.2 0.494 90.2 104.6-117.5 -5.4 42.7 60.2 3.9 684 333 B K G > S+ 0 0 32 1,-0.3 3,-1.8 -3,-0.3 -2,-0.1 0.826 76.5 59.6 -55.3 -38.4 43.0 56.4 3.6 685 334 B D G 3 S+ 0 0 102 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.577 93.7 67.9 -72.1 -5.4 46.3 56.3 1.8 686 335 B H G < S+ 0 0 32 -3,-2.3 25,-2.6 3,-0.1 2,-0.3 0.363 89.5 84.1 -91.7 5.8 48.0 58.1 4.8 687 336 B F B < S-F 710 0L 3 -3,-1.8 21,-0.0 23,-0.3 22,-0.0 -0.789 83.0-124.3-111.9 152.4 47.5 55.1 7.1 688 337 B E S S+ 0 0 97 21,-2.8 -1,-0.1 -2,-0.3 20,-0.0 0.843 115.1 27.6 -59.0 -36.1 49.4 51.9 7.6 689 338 B E S S- 0 0 7 20,-0.4 -1,-0.3 18,-0.0 -3,-0.1 -0.777 87.3-161.5-125.8 88.9 46.2 50.0 6.8 690 339 B P - 0 0 43 0, 0.0 -5,-0.1 0, 0.0 -6,-0.1 -0.356 27.1-109.3 -58.1 142.8 44.1 52.1 4.4 691 340 B I - 0 0 9 -31,-0.2 2,-0.3 16,-0.1 -4,-0.1 -0.354 41.2-159.9 -58.3 158.2 40.5 51.2 4.2 692 341 B H - 0 0 95 7,-0.3 7,-3.1 -3,-0.1 2,-0.5 -0.955 14.7-165.0-150.6 130.4 39.8 49.8 0.8 693 342 B V E -W 698 0J 21 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.970 7.1-179.7-118.9 128.2 36.7 49.3 -1.3 694 343 B R E > S-W 697 0J 185 3,-2.3 3,-1.4 -2,-0.5 -176,-0.1 -0.998 75.5 -14.2-125.6 125.4 36.5 47.0 -4.3 695 344 B D T 3 S- 0 0 115 -2,-0.4 -177,-0.2 -178,-0.4 -1,-0.1 0.881 130.8 -51.4 47.9 44.4 33.3 46.7 -6.3 696 345 B G T 3 S+ 0 0 5 -179,-0.5 -205,-2.5 1,-0.2 2,-0.4 0.642 116.2 109.3 73.9 16.4 31.4 48.4 -3.5 697 346 B V E < -VW 490 694J 54 -3,-1.4 -3,-2.3 -207,-0.3 -207,-0.2 -0.989 65.6-125.5-127.9 131.0 32.6 46.1 -0.7 698 347 B Y E -VW 489 693J 2 -209,-3.3 -209,-0.6 -2,-0.4 -5,-0.2 -0.531 27.2-119.1 -68.8 134.8 35.1 47.0 2.1 699 348 B K - 0 0 75 -7,-3.1 -7,-0.3 -2,-0.2 -1,-0.1 -0.456 32.6-112.0 -63.1 143.0 38.1 44.9 2.5 700 349 B R - 0 0 122 -213,-0.1 -1,-0.1 -2,-0.1 -34,-0.1 -0.706 38.3-109.9 -81.1 126.0 38.2 43.2 5.9 701 350 B P - 0 0 6 0, 0.0 -1,-0.1 0, 0.0 -10,-0.0 -0.198 34.5-179.1 -59.1 148.6 41.1 44.6 7.9 702 351 B E + 0 0 145 2,-0.1 3,-0.1 -227,-0.1 -13,-0.0 0.679 47.0 90.8-116.4 -30.9 44.1 42.4 8.6 703 352 B Q S S- 0 0 77 1,-0.1 -226,-0.2 -228,-0.1 4,-0.2 -0.369 84.3 -94.5 -79.9 150.7 46.6 44.2 10.8 704 353 B P S S+ 0 0 65 0, 0.0 -233,-0.2 0, 0.0 3,-0.2 -0.348 90.0 25.0 -58.1 139.4 46.7 44.3 14.6 705 354 B G B S-u 476 0I 0 -230,-2.2 -228,-2.4 1,-0.1 -225,-0.1 -0.609 106.0 -57.9 107.4-165.9 44.9 47.3 16.0 706 355 B A - 0 0 0 -2,-0.2 -40,-0.2 -230,-0.2 -1,-0.1 0.061 69.0-109.3-107.4 20.7 42.0 49.6 14.9 707 356 B S S S+ 0 0 10 -3,-0.2 -16,-0.1 -4,-0.2 -2,-0.1 0.863 85.3 122.1 46.2 47.2 43.7 50.8 11.7 708 357 B T + 0 0 0 -311,-0.1 -1,-0.1 -245,-0.1 -45,-0.1 0.376 35.4 112.4-108.4 -2.0 44.3 54.2 13.2 709 358 B T - 0 0 11 -312,-0.1 -21,-2.8 -20,-0.0 -20,-0.4 -0.637 57.7-147.6 -81.6 115.2 48.0 54.3 12.8 710 359 B P B -F 687 0L 2 0, 0.0 -23,-0.3 0, 0.0 -2,-0.1 -0.460 29.8 -93.8 -74.4 155.1 49.2 56.8 10.3 711 360 B L >> - 0 0 62 -25,-2.6 3,-1.6 1,-0.1 4,-0.8 -0.384 35.8-117.4 -58.6 144.7 52.3 56.2 8.1 712 361 B A H >> S+ 0 0 73 1,-0.3 4,-1.1 2,-0.2 3,-1.0 0.878 115.9 57.7 -53.0 -40.2 55.4 57.7 9.8 713 362 B E H 3> S+ 0 0 110 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.706 91.6 70.9 -65.8 -22.1 55.8 60.0 6.8 714 363 B S H <> S+ 0 0 3 -3,-1.6 4,-2.3 2,-0.2 5,-0.3 0.878 99.1 47.5 -62.8 -37.9 52.3 61.4 7.4 715 364 B F H