==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-JAN-07 2OFP . COMPND 2 MOLECULE: KETOPANTOATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K12; . AUTHOR A.CIULLI,D.Y.CHIRGADZE,A.G.SMITH,T.L.BLUNDELL,C.ABELL . 587 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24395.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 435 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 6.8 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 . 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 . 49 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 203 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 1 2 0 2 3 0 1 2 2 0 2 2 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 4 4 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 . 0 0 0 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 2 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 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 0 A S 0 0 127 0, 0.0 2,-0.3 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 -47.5 -36.3 44.5 -12.0 2 1 A M - 0 0 16 18,-0.1 24,-2.5 154,-0.0 2,-0.6 -0.677 360.0-151.7 -94.4 143.4 -33.8 45.8 -9.4 3 2 A K E +a 26 0A 40 -2,-0.3 63,-3.4 22,-0.2 64,-1.1 -0.956 26.0 179.6-110.0 115.2 -30.9 48.2 -10.0 4 3 A I E -ab 27 67A 0 22,-2.9 24,-1.7 -2,-0.6 2,-0.6 -0.946 24.4-154.4-124.7 131.6 -28.1 47.6 -7.4 5 4 A T E -ab 28 68A 0 62,-2.1 64,-2.7 -2,-0.4 2,-0.7 -0.883 15.8-154.0 -95.4 124.5 -24.7 49.1 -6.7 6 5 A V E -ab 29 69A 0 22,-3.0 24,-2.4 -2,-0.6 2,-0.7 -0.872 5.2-160.4 -99.3 113.7 -22.4 46.7 -4.9 7 6 A L E S+ab 30 70A 8 62,-3.1 64,-2.7 -2,-0.7 24,-0.1 -0.825 71.4 32.0 -92.7 113.6 -19.7 48.5 -2.8 8 7 A G - 0 0 10 22,-1.6 2,-0.8 -2,-0.7 5,-0.4 0.741 67.4-159.2 104.1 81.5 -16.8 46.3 -2.0 9 8 A C + 0 0 19 21,-0.3 63,-0.1 4,-0.2 -1,-0.1 -0.264 51.9 110.3 -91.0 47.1 -16.2 43.8 -4.9 10 9 A G S > S- 0 0 23 -2,-0.8 4,-2.2 61,-0.4 5,-0.2 0.254 90.5 -45.6 -93.1-137.6 -14.2 41.2 -2.9 11 10 A A H > S+ 0 0 27 2,-0.2 4,-1.6 1,-0.2 113,-0.1 0.963 140.6 35.1 -65.3 -57.5 -15.3 37.6 -1.9 12 11 A L H > S+ 0 0 39 2,-0.2 4,-2.4 111,-0.2 5,-0.2 0.917 117.9 52.7 -58.3 -48.4 -18.8 38.5 -0.6 13 12 A G H > S+ 0 0 0 58,-0.4 4,-2.4 -5,-0.4 -2,-0.2 0.890 110.3 47.6 -60.1 -40.8 -19.4 41.3 -3.2 14 13 A Q H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.838 108.3 55.2 -69.2 -37.9 -18.6 39.0 -6.1 15 14 A L H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.2 -2,-0.2 0.949 113.8 41.2 -54.8 -53.2 -20.8 36.3 -4.6 16 15 A W H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.853 112.3 54.5 -66.3 -37.4 -23.8 38.8 -4.5 17 16 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.934 111.2 45.7 -61.2 -47.3 -22.9 40.3 -7.9 18 17 A T H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 3,-0.2 0.977 114.7 46.9 -56.7 -59.4 -23.0 36.9 -9.6 19 18 A A H X S+ 0 0 7 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.870 113.4 49.0 -48.9 -46.2 -26.3 35.9 -7.8 20 19 A L H <>S+ 0 0 1 -4,-2.7 5,-2.3 1,-0.2 -1,-0.2 0.863 110.9 50.8 -66.9 -36.7 -27.9 39.2 -8.7 21 20 A C H ><5S+ 0 0 33 -4,-2.1 3,-1.9 -3,-0.2 -2,-0.2 0.897 104.1 56.8 -63.5 -47.1 -26.8 38.8 -12.3 22 21 A K H 3<5S+ 0 0 103 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.756 105.7 52.4 -55.4 -28.9 -28.3 35.3 -12.7 23 22 A Q T 3<5S- 0 0 82 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.325 121.2-108.5 -91.2 7.2 -31.7 36.7 -11.6 24 23 A G T < 5 + 0 0 56 -3,-1.9 -3,-0.2 1,-0.2 2,-0.2 0.705 66.4 150.2 76.1 21.9 -31.5 39.4 -14.3 25 24 A H < - 0 0 23 -5,-2.3 2,-0.6 -24,-0.1 -1,-0.2 -0.548 50.9-115.6 -80.5 152.8 -31.0 42.4 -12.0 26 25 A E E +a 3 0A 116 -24,-2.5 -22,-2.9 -2,-0.2 2,-0.3 -0.807 48.0 168.1 -88.8 120.6 -29.0 45.4 -13.2 27 26 A V E -a 4 0A 11 -2,-0.6 28,-0.4 -24,-0.2 2,-0.3 -0.948 22.8-176.8-135.4 152.2 -25.8 45.7 -11.2 28 27 A Q E -a 5 0A 0 -24,-1.7 -22,-3.0 -2,-0.3 2,-0.3 -0.968 24.3-125.2-137.3 158.1 -22.5 47.5 -11.0 29 28 A G E -ac 6 56A 0 26,-2.3 28,-1.9 -2,-0.3 2,-0.5 -0.664 11.4-145.2 -91.1 155.4 -19.5 47.3 -8.7 30 29 A W E -a 7 0A 40 -24,-2.4 -22,-1.6 -2,-0.3 -21,-0.3 -0.966 23.5-165.6-121.1 112.6 -18.1 50.2 -6.8 31 30 A L - 0 0 28 -2,-0.5 4,-0.0 -24,-0.1 7,-0.0 -0.580 29.3-122.5 -98.6 157.5 -14.3 49.9 -6.5 32 31 A R S S+ 0 0 232 -2,-0.2 -1,-0.1 1,-0.2 -25,-0.0 0.943 107.6 36.0 -61.4 -50.1 -11.8 51.7 -4.3 33 32 A V S S- 0 0 76 -3,-0.0 -1,-0.2 1,-0.0 -2,-0.0 -0.931 102.9-113.1-106.6 121.6 -9.8 52.9 -7.3 34 33 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 23,-0.1 -0.222 44.8 176.8 -60.1 141.9 -12.0 53.7 -10.3 35 34 A Q - 0 0 98 1,-0.1 21,-0.2 -4,-0.0 -4,-0.1 -0.908 45.5-100.6-142.2 162.1 -11.4 51.3 -13.2 36 35 A P S S- 0 0 123 0, 0.0 20,-0.4 0, 0.0 2,-0.3 0.903 100.4 -11.6 -51.4 -45.7 -12.7 50.5 -16.7 37 36 A Y - 0 0 129 18,-0.2 2,-0.6 -3,-0.0 18,-0.2 -0.963 63.4-112.7-152.2 165.3 -14.8 47.7 -15.3 38 37 A C E -H 54 0B 3 16,-2.9 16,-3.4 -2,-0.3 2,-0.5 -0.920 33.9-148.7 -99.1 118.4 -15.4 45.4 -12.3 39 38 A S E -H 53 0B 60 -2,-0.6 2,-0.5 14,-0.2 14,-0.2 -0.824 8.7-160.7 -94.3 132.1 -14.4 41.9 -13.2 40 39 A V E +H 52 0B 0 12,-3.2 12,-2.2 -2,-0.5 2,-0.4 -0.952 13.7 173.0-114.7 125.3 -16.4 39.1 -11.5 41 40 A N E +H 51 0B 31 -2,-0.5 89,-3.1 10,-0.2 2,-0.4 -0.892 9.4 169.9-138.0 103.1 -14.9 35.6 -11.3 42 41 A L E -Hi 50 130B 0 8,-2.5 8,-2.3 -2,-0.4 2,-0.7 -0.955 26.2-160.2-132.1 124.2 -16.7 33.0 -9.2 43 42 A V E -Hi 49 131B 31 87,-3.4 89,-3.2 -2,-0.4 6,-0.2 -0.881 29.0-143.5 -93.7 111.3 -16.4 29.2 -8.7 44 43 A E - 0 0 37 4,-2.6 3,-0.4 -2,-0.7 -29,-0.0 -0.079 29.0 -93.3 -69.0 170.8 -19.7 27.9 -7.3 45 44 A T S S+ 0 0 74 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.862 126.6 46.4 -55.5 -41.9 -20.2 25.1 -4.7 46 45 A D S S- 0 0 99 1,-0.0 -1,-0.2 2,-0.0 -3,-0.0 0.808 124.7 -98.5 -68.0 -33.9 -20.6 22.5 -7.5 47 46 A G S S+ 0 0 43 -3,-0.4 -2,-0.1 1,-0.3 2,-0.0 0.293 74.5 139.4 127.1 -6.7 -17.6 23.7 -9.6 48 47 A S - 0 0 53 -5,-0.1 -4,-2.6 1,-0.1 2,-0.4 -0.324 43.1-136.1 -67.3 152.6 -19.3 25.9 -12.2 49 48 A I E -H 43 0B 117 -6,-0.2 2,-0.5 2,-0.0 -6,-0.2 -0.943 13.3-164.8-120.9 130.5 -17.6 29.2 -13.2 50 49 A F E +H 42 0B 32 -8,-2.3 -8,-2.5 -2,-0.4 2,-0.4 -0.963 11.7 179.4-114.3 129.2 -19.2 32.6 -13.7 51 50 A N E +H 41 0B 99 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.955 13.1 148.0-137.4 111.5 -17.1 35.2 -15.5 52 51 A E E -H 40 0B 94 -12,-2.2 -12,-3.2 -2,-0.4 2,-0.5 -0.947 37.4-141.8-141.2 159.6 -18.4 38.7 -16.3 53 52 A S E -H 39 0B 77 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.999 32.4-173.3-120.7 122.3 -17.2 42.2 -16.6 54 53 A L E -H 38 0B 17 -16,-3.4 -16,-2.9 -2,-0.5 -26,-0.1 -0.768 32.5 -82.4-115.8 158.8 -19.6 44.7 -15.2 55 54 A T - 0 0 67 -28,-0.4 -26,-2.3 -2,-0.3 2,-0.4 -0.199 48.5-160.5 -44.3 145.1 -20.0 48.5 -15.0 56 55 A A B -c 29 0A 13 -20,-0.4 -26,-0.2 -28,-0.2 -1,-0.0 -0.996 56.1 -5.1-138.9 142.1 -17.9 50.1 -12.2 57 56 A N S S+ 0 0 30 -28,-1.9 -27,-0.1 -2,-0.4 -1,-0.1 0.736 72.5 162.4 50.2 37.3 -18.0 53.4 -10.4 58 57 A D > - 0 0 53 -29,-0.3 4,-2.3 1,-0.1 -1,-0.2 -0.743 26.1-161.7 -87.8 112.7 -20.8 54.9 -12.5 59 58 A P H > S+ 0 0 70 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.712 89.9 51.1 -72.3 -17.7 -22.2 57.9 -10.6 60 59 A D H > S+ 0 0 119 2,-0.2 4,-0.8 3,-0.1 5,-0.0 0.855 107.8 51.8 -82.0 -40.5 -25.5 57.9 -12.6 61 60 A F H >4 S+ 0 0 15 2,-0.2 3,-0.6 1,-0.2 -1,-0.1 0.895 112.6 48.2 -56.1 -43.6 -26.0 54.2 -12.0 62 61 A L H >< S+ 0 0 1 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.930 106.8 54.4 -61.7 -49.9 -25.5 55.1 -8.3 63 62 A A H 3< S+ 0 0 39 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.627 117.3 38.2 -61.7 -14.6 -27.9 58.0 -8.5 64 63 A T T << S+ 0 0 77 -4,-0.8 -1,-0.3 -3,-0.6 2,-0.3 0.084 87.4 126.7-123.3 22.3 -30.6 55.6 -9.9 65 64 A S < - 0 0 3 -3,-1.6 -61,-0.2 1,-0.1 3,-0.1 -0.581 52.0-149.8 -79.9 140.9 -29.9 52.5 -7.8 66 65 A D S S+ 0 0 70 -63,-3.4 2,-0.3 -2,-0.3 -62,-0.2 0.678 83.2 13.1 -79.3 -18.9 -32.7 50.8 -5.9 67 66 A L E -b 4 0A 0 -64,-1.1 -62,-2.1 25,-0.2 2,-0.6 -0.983 60.0-144.1-155.1 140.8 -30.2 49.5 -3.2 68 67 A L E -bd 5 94A 0 25,-2.3 27,-3.3 -2,-0.3 2,-0.6 -0.962 23.2-164.4-103.3 115.5 -26.6 50.1 -2.1 69 68 A L E -bd 6 95A 1 -64,-2.7 -62,-3.1 -2,-0.6 2,-0.6 -0.894 3.4-160.4-102.1 123.1 -25.2 46.8 -1.0 70 69 A V E +bd 7 96A 1 25,-3.1 27,-2.6 -2,-0.6 -62,-0.2 -0.915 22.0 166.4-112.7 116.3 -22.1 47.2 1.0 71 70 A T + 0 0 13 -64,-2.7 -58,-0.4 -2,-0.6 -61,-0.4 -0.436 33.4 132.0-126.6 52.9 -19.8 44.2 1.4 72 71 A L - 0 0 28 1,-0.1 5,-0.1 -60,-0.1 -64,-0.1 -0.717 67.8 -89.9-100.8 155.7 -16.6 45.9 2.8 73 72 A K >> - 0 0 64 -2,-0.3 3,-2.0 1,-0.1 4,-1.1 -0.359 48.8-108.1 -55.8 143.8 -14.5 44.9 5.7 74 73 A A T 34 S+ 0 0 0 1,-0.3 4,-0.5 2,-0.2 3,-0.2 0.776 118.3 52.9 -52.3 -36.2 -15.9 46.6 8.8 75 74 A W T 34 S+ 0 0 95 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.627 110.3 49.1 -76.8 -13.5 -13.0 49.1 9.0 76 75 A Q T <> S+ 0 0 65 -3,-2.0 4,-1.3 1,-0.1 -2,-0.2 0.666 94.6 84.8 -90.7 -20.1 -13.5 50.2 5.4 77 76 A V H X S+ 0 0 0 -4,-1.1 4,-2.3 -3,-0.2 5,-0.2 0.842 82.6 41.4 -57.8 -58.5 -17.3 50.7 5.7 78 77 A S H > S+ 0 0 9 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.859 112.6 48.6 -79.2 -32.4 -18.2 54.1 7.0 79 78 A D H > S+ 0 0 126 -4,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.921 115.5 47.0 -65.3 -43.3 -15.8 56.4 5.1 80 79 A A H X S+ 0 0 28 -4,-1.3 4,-0.8 1,-0.2 -2,-0.2 0.903 113.9 47.1 -64.2 -42.7 -16.6 54.7 1.8 81 80 A V H >X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 3,-0.6 0.885 109.1 54.2 -66.7 -40.2 -20.4 54.9 2.5 82 81 A K H 3< S+ 0 0 108 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.870 105.5 54.2 -62.6 -36.4 -20.2 58.6 3.5 83 82 A S H 3< S+ 0 0 84 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.714 114.3 39.9 -74.8 -19.3 -18.6 59.4 0.3 84 83 A L H XX S+ 0 0 9 -4,-0.8 4,-2.0 -3,-0.6 3,-1.1 0.621 95.4 82.9 -96.3 -15.8 -21.3 57.8 -1.8 85 84 A A T 3< S+ 0 0 16 -4,-1.3 -2,-0.1 1,-0.3 -3,-0.1 0.702 84.1 55.9 -71.0 -23.4 -24.3 58.9 0.3 86 85 A S T 34 S+ 0 0 114 -4,-0.5 -1,-0.3 1,-0.1 4,-0.1 0.651 113.5 42.2 -82.0 -15.2 -24.7 62.4 -1.2 87 86 A T T <4 S+ 0 0 63 -3,-1.1 -2,-0.2 2,-0.1 -1,-0.1 0.783 99.2 82.0 -94.5 -39.0 -25.1 61.0 -4.7 88 87 A L S < S- 0 0 5 -4,-2.0 -25,-0.2 1,-0.1 -26,-0.1 -0.420 99.7 -94.0 -62.7 140.5 -27.3 58.0 -3.8 89 88 A P > - 0 0 37 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.254 27.4-120.9 -57.5 148.5 -31.0 59.1 -3.5 90 89 A V T 3 S+ 0 0 81 1,-0.3 -2,-0.1 -4,-0.1 -3,-0.0 0.717 114.6 51.6 -60.5 -21.5 -32.1 60.0 -0.0 91 90 A T T 3 S+ 0 0 102 21,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.582 81.9 104.4 -92.5 -14.5 -34.7 57.2 -0.4 92 91 A T S < S- 0 0 10 -3,-1.3 -25,-0.2 1,-0.1 -26,-0.1 -0.587 71.1-127.2 -78.7 120.1 -32.4 54.4 -1.5 93 92 A P - 0 0 3 0, 0.0 -25,-2.3 0, 0.0 2,-0.5 -0.313 13.8-144.3 -63.0 146.8 -31.7 51.9 1.4 94 93 A I E -de 68 114A 0 19,-2.6 21,-3.0 -27,-0.2 2,-0.6 -0.975 11.0-158.9-112.1 125.0 -28.1 51.0 2.2 95 94 A L E -de 69 115A 0 -27,-3.3 -25,-3.1 -2,-0.5 2,-0.6 -0.915 4.0-161.2-113.4 111.7 -27.6 47.4 3.3 96 95 A L E -de 70 116A 0 19,-3.1 21,-2.4 -2,-0.6 2,-0.5 -0.802 9.7-179.5 -92.2 121.6 -24.4 46.7 5.3 97 96 A I E + e 0 117A 2 -27,-2.6 2,-0.3 -2,-0.6 21,-0.2 -0.932 29.1 122.0-121.3 107.6 -23.1 43.1 5.4 98 97 A H - 0 0 17 19,-1.0 2,-0.2 -2,-0.5 -25,-0.1 -0.964 58.6-101.2-152.1 166.0 -20.0 42.7 7.5 99 98 A N S S+ 0 0 40 -2,-0.3 -25,-0.2 19,-0.1 79,-0.1 -0.533 85.4 24.6 -79.7 153.9 -18.5 40.9 10.5 100 99 A G S S- 0 0 9 -2,-0.2 2,-0.3 74,-0.1 161,-0.2 -0.162 78.8-107.1 79.3-179.1 -18.2 42.8 13.8 101 100 A M S S+ 0 0 7 159,-2.5 163,-0.2 1,-0.1 164,-0.1 -0.857 74.5 83.3-140.1 170.6 -20.2 45.8 15.0 102 101 A G + 0 0 6 -2,-0.3 4,-0.5 162,-0.1 3,-0.2 0.157 62.0 99.0 115.8 -17.1 -19.5 49.5 15.4 103 102 A T S > S+ 0 0 1 1,-0.2 3,-0.8 2,-0.2 4,-0.1 0.790 76.3 61.9 -70.7 -30.4 -20.0 50.9 11.9 104 103 A I G > S+ 0 0 10 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.856 98.8 57.5 -64.9 -33.1 -23.5 52.2 12.7 105 104 A E G 3 S+ 0 0 83 1,-0.3 3,-0.4 -3,-0.2 -1,-0.3 0.731 105.6 51.0 -65.9 -26.9 -22.0 54.4 15.3 106 105 A E G < S+ 0 0 54 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.299 110.3 50.1 -89.2 4.0 -19.8 55.9 12.5 107 106 A L X + 0 0 1 -3,-1.6 3,-1.3 1,-0.1 -1,-0.2 -0.059 62.7 127.5-139.0 31.8 -22.9 56.5 10.3 108 107 A Q T 3 S+ 0 0 95 -3,-0.4 -1,-0.1 1,-0.2 -2,-0.1 0.808 73.8 53.7 -63.2 -32.0 -25.3 58.4 12.5 109 108 A N T 3 S+ 0 0 160 -3,-0.1 -1,-0.2 2,-0.0 2,-0.2 0.330 75.6 124.0 -86.4 2.7 -25.8 61.3 10.0 110 109 A I < - 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0 0 10 -5,-0.9 51,-0.4 -6,-0.2 -1,-0.2 -0.873 64.8-100.5-128.5 153.9 -30.0 4.3 3.4 488 193 B P > - 0 0 56 0, 0.0 3,-1.6 0, 0.0 4,-0.5 -0.344 48.5-101.0 -65.6 159.2 -29.1 7.5 5.3 489 194 B N G > S+ 0 0 7 47,-2.4 3,-1.6 44,-0.4 45,-0.2 0.819 117.1 64.9 -52.7 -37.8 -29.6 10.7 3.3 490 195 B G G > S+ 0 0 20 44,-2.7 3,-1.6 1,-0.3 -1,-0.3 0.757 87.0 70.1 -66.8 -22.1 -25.9 11.1 2.4 491 196 B E G X S+ 0 0 73 -3,-1.6 3,-2.0 43,-0.3 -1,-0.3 0.810 82.5 74.3 -63.3 -26.9 -26.0 7.9 0.3 492 197 B L G X S+ 0 0 0 -3,-1.6 3,-2.0 -4,-0.5 -1,-0.3 0.663 74.6 79.8 -60.6 -17.0 -28.1 9.8 -2.2 493 198 B R G < S+ 0 0 116 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.772 86.7 60.5 -57.7 -28.5 -25.0 11.7 -3.3 494 199 B H G < S+ 0 0 133 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.343 97.6 61.0 -78.2 3.7 -24.2 8.5 -5.3 495 200 B H <> + 0 0 48 -3,-2.0 4,-2.3 1,-0.1 -1,-0.2 -0.296 55.8 144.8-129.5 52.1 -27.5 8.9 -7.3 496 201 B P H > S+ 0 0 69 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.817 73.7 50.7 -63.4 -32.8 -27.0 12.3 -9.0 497 202 B Q H > S+ 0 0 154 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.908 110.1 48.1 -73.3 -41.0 -28.9 11.2 -12.2 498 203 B E H > S+ 0 0 31 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.916 111.8 51.1 -61.5 -43.9 -31.9 9.8 -10.4 499 204 B I H X S+ 0 0 0 -4,-2.3 4,-2.5 -7,-0.2 -2,-0.2 0.935 111.4 48.2 -58.6 -46.7 -32.1 13.0 -8.3 500 205 B M H X S+ 0 0 25 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.921 107.7 53.9 -62.2 -46.6 -31.9 15.1 -11.6 501 206 B Q H X S+ 0 0 94 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.923 111.2 46.3 -54.2 -46.3 -34.6 13.1 -13.3 502 207 B I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.904 111.5 51.8 -63.4 -43.3 -37.0 13.7 -10.3 503 208 B C H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.854 104.8 56.3 -62.9 -36.9 -36.1 17.5 -10.2 504 209 B E H X S+ 0 0 100 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.959 110.4 44.9 -57.7 -47.7 -36.9 17.8 -13.9 505 210 B E H X S+ 0 0 17 -4,-1.7 4,-1.4 1,-0.2 -2,-0.2 0.908 115.7 46.8 -62.8 -43.0 -40.4 16.4 -13.3 506 211 B V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.884 109.7 52.7 -66.5 -42.6 -40.9 18.6 -10.2 507 212 B A H X S+ 0 0 9 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.920 106.9 54.1 -59.6 -41.7 -39.6 21.8 -12.0 508 213 B A H X S+ 0 0 45 -4,-2.2 4,-1.1 -5,-0.2 -1,-0.2 0.878 111.2 45.4 -59.9 -38.0 -42.1 21.1 -14.8 509 214 B V H < S+ 0 0 0 -4,-1.4 3,-0.4 2,-0.2 -1,-0.2 0.925 111.0 51.9 -71.6 -43.8 -45.0 21.0 -12.3 510 215 B I H ><>S+ 0 0 6 -4,-2.6 5,-1.3 1,-0.2 3,-1.2 0.858 105.6 55.6 -61.7 -37.0 -43.8 24.1 -10.4 511 216 B E H ><5S+ 0 0 90 -4,-2.2 3,-0.8 1,-0.3 -1,-0.2 0.821 106.2 50.7 -65.5 -34.7 -43.7 26.1 -13.6 512 217 B R T 3<5S+ 0 0 140 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.374 105.2 59.5 -82.6 3.3 -47.3 25.2 -14.3 513 218 B E T < 5S- 0 0 26 -3,-1.2 -1,-0.2 2,-0.3 -2,-0.2 0.381 122.7-103.8-103.8 -2.5 -48.1 26.4 -10.8 514 219 B G T < 5S+ 0 0 68 -3,-0.8 2,-0.4 1,-0.3 -3,-0.2 0.870 82.9 115.7 78.5 40.7 -46.8 29.9 -11.5 515 220 B H < - 0 0 43 -5,-1.3 2,-0.5 2,-0.0 -1,-0.3 -0.979 61.1-126.3-129.5 145.8 -43.4 29.8 -9.7 516 221 B H + 0 0 159 -2,-0.4 2,-0.3 -3,-0.1 -5,-0.0 -0.818 48.0 127.3 -97.7 131.5 -40.1 30.1 -11.6 517 222 B T - 0 0 19 -2,-0.5 2,-0.3 -10,-0.1 3,-0.1 -0.937 40.0-134.9-159.6 175.8 -37.5 27.5 -11.1 518 223 B S > - 0 0 34 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.942 28.8-114.5-135.5 162.8 -35.2 25.2 -13.1 519 224 B A H > S+ 0 0 3 -2,-0.3 4,-3.2 1,-0.2 5,-0.1 0.895 118.0 52.7 -60.3 -43.5 -34.4 21.5 -12.6 520 225 B E H > S+ 0 0 93 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.853 108.4 50.2 -61.1 -42.5 -30.7 22.5 -11.9 521 226 B D H > S+ 0 0 79 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.907 113.2 45.5 -61.7 -44.3 -31.8 25.0 -9.2 522 227 B L H X S+ 0 0 8 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.965 113.0 51.2 -63.9 -51.4 -34.0 22.4 -7.5 523 228 B R H X S+ 0 0 72 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.881 108.3 51.4 -49.2 -49.6 -31.2 19.8 -7.8 524 229 B D H X S+ 0 0 61 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.906 111.8 46.8 -56.8 -48.7 -28.6 22.2 -6.2 525 230 B Y H X S+ 0 0 19 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.932 110.6 52.2 -59.5 -44.9 -30.9 22.9 -3.2 526 231 B V H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.911 109.6 49.8 -59.9 -43.7 -31.6 19.1 -2.8 527 232 B M H X S+ 0 0 15 -4,-2.6 4,-2.8 2,-0.2 -1,-0.2 0.882 108.5 53.9 -59.3 -41.1 -27.8 18.4 -2.8 528 233 B Q H X S+ 0 0 56 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.930 111.1 44.1 -59.2 -46.6 -27.4 21.2 -0.2 529 234 B V H X S+ 0 0 13 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.904 112.7 53.2 -65.6 -40.6 -30.1 19.5 2.1 530 235 B I H < S+ 0 0 0 -4,-2.6 3,-0.3 2,-0.2 -2,-0.2 0.942 110.7 46.0 -59.5 -50.6 -28.6 16.1 1.5 531 236 B D H >< S+ 0 0 81 -4,-2.8 3,-0.9 1,-0.2 -1,-0.2 0.912 114.7 47.1 -58.9 -45.4 -25.0 17.3 2.6 532 237 B A H 3< S+ 0 0 63 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.775 124.2 32.5 -66.3 -27.4 -26.4 19.1 5.6 533 238 B T T >< S+ 0 0 7 -4,-1.8 3,-2.7 -3,-0.3 -44,-0.4 0.046 79.3 131.5-119.0 22.0 -28.5 16.0 6.7 534 239 B A T < S+ 0 0 26 -3,-0.9 -44,-2.7 1,-0.3 -43,-0.3 0.713 73.5 47.3 -48.7 -33.8 -26.2 13.3 5.4 535 240 B E T 3 S+ 0 0 156 -46,-0.2 -1,-0.3 -3,-0.2 2,-0.2 0.300 92.2 109.0 -96.1 3.1 -26.2 11.3 8.6 536 241 B N < - 0 0 11 -3,-2.7 -47,-2.4 -6,-0.2 2,-0.6 -0.523 65.4-137.6 -80.9 149.1 -30.0 11.4 9.0 537 242 B I - 0 0 21 -49,-0.2 -120,-0.2 -2,-0.2 -118,-0.1 -0.960 42.1-118.7 -89.2 118.0 -32.5 8.6 8.6 538 243 B S > - 0 0 4 -2,-0.6 4,-2.6 -51,-0.4 5,-0.2 -0.191 16.1-113.5 -63.0 157.4 -35.3 10.5 6.7 539 244 B S H > S+ 0 0 26 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.815 119.1 52.0 -61.5 -31.7 -38.7 10.7 8.3 540 245 B M H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.893 110.7 46.5 -73.0 -36.9 -40.1 8.5 5.6 541 246 B L H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.844 109.2 55.9 -69.7 -33.4 -37.4 5.9 6.2 542 247 B Q H X S+ 0 0 30 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.904 107.4 49.7 -65.3 -37.6 -38.1 6.2 9.9 543 248 B D H <>S+ 0 0 11 -4,-1.7 5,-3.2 2,-0.2 4,-0.2 0.917 109.1 51.0 -64.3 -47.3 -41.8 5.4 9.1 544 249 B I H ><5S+ 0 0 18 -4,-2.0 3,-1.1 3,-0.2 -2,-0.2 0.927 114.2 44.8 -53.2 -46.8 -40.8 2.3 7.1 545 250 B R H 3<5S+ 0 0 126 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.858 113.8 47.9 -72.1 -35.9 -38.6 1.1 9.9 546 251 B A T 3<5S- 0 0 57 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.340 114.0-119.3 -81.5 4.0 -41.2 1.8 12.6 547 252 B L T < 5 + 0 0 113 -3,-1.1 2,-0.3 -4,-0.2 -3,-0.2 0.884 65.3 143.4 57.8 41.3 -43.8 0.0 10.5 548 253 B R < - 0 0 140 -5,-3.2 -1,-0.2 -6,-0.1 2,-0.1 -0.793 61.0 -96.0-109.3 154.0 -46.0 3.2 10.2 549 254 B H - 0 0 49 -2,-0.3 2,-0.1 1,-0.1 -180,-0.1 -0.440 49.8-135.2 -56.4 136.9 -48.1 4.6 7.3 550 255 B T - 0 0 0 -2,-0.1 3,-0.4 30,-0.1 -10,-0.1 -0.395 15.5-112.2 -95.5 176.2 -45.9 7.2 5.5 551 256 B E S >> S+ 0 0 6 1,-0.2 3,-1.8 -2,-0.1 4,-0.8 0.087 74.5 123.5 -90.3 18.2 -46.6 10.7 4.2 552 257 B I G >4> + 0 0 0 1,-0.3 5,-3.1 2,-0.2 3,-0.5 0.811 68.2 58.1 -56.7 -30.6 -46.3 9.6 0.6 553 258 B D G 345S+ 0 0 47 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.757 109.8 44.4 -68.2 -25.0 -49.8 10.9 -0.3 554 259 B Y G <45S+ 0 0 30 -3,-1.8 -159,-3.1 3,-0.2 -1,-0.2 0.510 124.1 31.8 -97.7 -5.6 -48.9 14.5 0.9 555 260 B I T 5S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -3,-0.2 0.891 131.9 57.2 -59.3 -36.2 -45.0 12.6 -4.1 557 262 B G H > S+ 0 0 22 -6,-0.3 4,-1.7 -3,-0.3 -1,-0.2 0.910 110.4 52.0 -64.6 -40.2 -49.5 15.6 -4.0 559 264 B L H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.932 107.7 52.5 -59.1 -48.2 -47.0 16.2 -6.9 560 265 B L H X S+ 0 0 30 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.861 108.5 49.9 -50.7 -45.0 -48.8 13.5 -8.9 561 266 B R H X S+ 0 0 107 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.805 112.9 46.3 -67.0 -34.7 -52.2 15.1 -8.4 562 267 B R H X S+ 0 0 79 -4,-1.7 4,-0.8 -3,-0.2 -2,-0.2 0.816 112.7 50.1 -75.5 -35.7 -50.9 18.5 -9.5 563 268 B A H <>S+ 0 0 0 -4,-2.4 5,-2.9 -5,-0.2 3,-0.4 0.873 109.1 52.4 -67.0 -40.2 -49.2 16.9 -12.5 564 269 B R H ><5S+ 0 0 211 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.934 105.7 54.4 -60.3 -49.6 -52.5 15.2 -13.4 565 270 B A H 3<5S+ 0 0 65 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.716 116.6 37.4 -57.9 -25.9 -54.4 18.5 -13.3 566 271 B H T 3<5S- 0 0 35 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.281 110.6-119.1-108.4 7.4 -51.9 20.0 -15.8 567 272 B G T < 5 + 0 0 69 -3,-1.5 2,-0.4 -4,-0.2 -3,-0.2 0.834 57.6 158.3 55.3 34.7 -51.5 16.9 -17.9 568 273 B I < - 0 0 32 -5,-2.9 2,-0.4 -6,-0.1 -1,-0.2 -0.755 43.4-123.2 -88.8 132.7 -47.7 16.7 -17.1 569 274 B A + 0 0 81 -2,-0.4 3,-0.1 1,-0.1 -5,-0.0 -0.660 34.5 170.4 -77.9 126.5 -46.0 13.3 -17.5 570 275 B V > + 0 0 13 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.471 12.2 153.3-134.6 56.7 -44.3 12.3 -14.2 571 276 B P H > S+ 0 0 86 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.838 74.1 49.7 -63.4 -35.0 -43.2 8.7 -14.7 572 277 B E H > S+ 0 0 15 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.934 113.1 45.5 -70.7 -43.4 -40.3 8.8 -12.3 573 278 B N H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.865 113.0 52.9 -66.1 -33.0 -42.4 10.3 -9.4 574 279 B T H X S+ 0 0 44 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.931 108.4 48.7 -64.7 -48.4 -45.2 7.8 -10.2 575 280 B R H X S+ 0 0 132 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.926 113.3 46.8 -56.8 -47.5 -42.8 4.8 -10.0 576 281 B L H X S+ 0 0 4 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.908 110.2 53.1 -64.5 -43.9 -41.4 6.1 -6.6 577 282 B F H X S+ 0 0 40 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.930 112.5 45.5 -52.5 -48.6 -44.9 6.7 -5.3 578 283 B E H X S+ 0 0 110 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.899 109.0 54.0 -68.5 -41.5 -45.8 3.1 -6.2 579 284 B M H X S+ 0 0 76 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.888 109.6 49.5 -60.5 -37.1 -42.7 1.6 -4.7 580 285 B V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.909 108.8 51.0 -67.2 -43.7 -43.4 3.3 -1.4 581 286 B K H X S+ 0 0 67 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.926 111.2 50.4 -57.2 -41.9 -47.1 2.0 -1.4 582 287 B R H X S+ 0 0 164 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.897 108.5 50.9 -64.7 -41.9 -45.7 -1.4 -2.0 583 288 B K H >< S+ 0 0 58 -4,-2.0 3,-1.0 1,-0.2 4,-0.2 0.929 110.1 50.4 -60.1 -44.7 -43.2 -1.1 0.8 584 289 B E H >X S+ 0 0 1 -4,-2.4 3,-2.0 1,-0.2 4,-1.3 0.863 100.8 62.0 -63.2 -40.2 -46.0 -0.0 3.2 585 290 B S H 3< S+ 0 0 81 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.696 88.5 73.6 -62.0 -19.7 -48.3 -3.0 2.3 586 291 B E T << S+ 0 0 143 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.699 116.2 17.3 -65.3 -17.7 -45.6 -5.4 3.6 587 292 B Y T <4 0 0 53 -3,-2.0 -2,-0.2 -4,-0.2 -1,-0.2 0.497 360.0 360.0-131.3 -5.7 -46.5 -4.3 7.2 588 293 B E < 0 0 137 -4,-1.3 -3,-0.2 -40,-0.1 -2,-0.1 0.960 360.0 360.0 -89.4 360.0 -49.9 -2.7 7.1