==== 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 19-AUG-11 3THU . COMPND 2 MOLECULE: MANDELATE RACEMASE / MUCONATE LACTONIZING ENZYME . SOURCE 2 ORGANISM_SCIENTIFIC: SPHINGOMONAS SP. SKA58; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,S.R.WASSERMAN,L.L.MORISCO,B.HILL . 1213 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42866.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 799 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 105 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 7.9 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 . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 56 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 117 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 343 28.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 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 4 6 6 0 0 0 3 6 0 9 0 0 0 0 0 3 0 0 3 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 12 6 3 3 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 . 9 6 3 0 3 0 0 3 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 . 3 9 0 0 0 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 S 0 0 166 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -67.9 22.4 25.9 -8.4 2 0 A M - 0 0 58 101,-0.2 27,-0.0 1,-0.1 101,-0.0 -0.499 360.0-175.9 -64.8 125.1 20.2 28.8 -7.2 3 1 A M - 0 0 94 -2,-0.3 2,-0.2 60,-0.0 -1,-0.1 -0.694 13.2-165.6-125.6 78.9 20.8 31.8 -9.5 4 2 A P - 0 0 0 0, 0.0 59,-2.1 0, 0.0 60,-0.4 -0.398 8.1-158.2 -78.5 135.8 18.8 34.6 -7.9 5 3 A K B -A 62 0A 67 57,-0.2 23,-2.1 -2,-0.2 2,-0.3 -0.872 29.9-107.5-105.5 143.6 17.9 37.9 -9.7 6 4 A I E +B 27 0B 2 55,-2.7 54,-2.9 -2,-0.4 21,-0.3 -0.540 40.4 170.4 -67.3 126.5 17.0 41.0 -7.8 7 5 A I E - 0 0 87 19,-2.4 2,-0.3 1,-0.4 20,-0.2 0.653 62.5 -4.2-110.7 -23.2 13.2 41.6 -8.2 8 6 A D E -B 26 0B 88 18,-1.4 18,-2.9 50,-0.1 -1,-0.4 -0.983 53.6-172.4-163.3 156.8 12.7 44.4 -5.6 9 7 A A E -B 25 0B 7 -2,-0.3 2,-0.3 16,-0.2 16,-0.2 -0.978 10.1-176.6-152.2 150.3 14.4 46.4 -2.9 10 8 A K E -B 24 0B 87 14,-2.1 14,-2.7 -2,-0.3 2,-0.5 -0.994 24.8-123.6-150.6 156.1 13.2 48.9 -0.4 11 9 A V E -B 23 0B 26 -2,-0.3 2,-0.5 12,-0.2 12,-0.2 -0.879 22.3-161.0 -99.8 126.6 14.3 51.3 2.3 12 10 A I E -B 22 0B 21 10,-3.1 10,-2.6 -2,-0.5 2,-0.4 -0.941 4.6-165.8-107.9 128.3 12.8 50.8 5.8 13 11 A I E +B 21 0B 66 -2,-0.5 2,-0.3 8,-0.2 374,-0.2 -0.954 17.6 158.8-117.1 131.4 13.1 53.7 8.2 14 12 A T E -B 20 0B 0 6,-2.2 6,-2.7 -2,-0.4 372,-0.2 -0.981 32.2-151.7-151.6 155.4 12.4 53.3 11.9 15 13 A C + 0 0 23 370,-1.7 2,-1.9 367,-0.4 4,-0.2 -0.464 23.5 162.0-134.2 66.0 13.1 54.9 15.3 16 14 A P S S- 0 0 0 0, 0.0 334,-0.3 0, 0.0 331,-0.2 -0.465 95.7 -32.6 -80.1 67.4 13.2 52.3 18.1 17 15 A G S S+ 0 0 51 -2,-1.9 2,-0.3 332,-0.1 -2,-0.1 0.004 143.6 14.1 102.1 -29.1 15.0 54.6 20.5 18 16 A R S S- 0 0 15 329,-0.1 2,-0.2 300,-0.0 -4,-0.1 -0.945 97.2 -74.9-163.2 167.8 16.9 56.2 17.7 19 17 A N + 0 0 4 -2,-0.3 2,-0.4 -4,-0.2 -4,-0.2 -0.422 44.6 176.1 -71.0 134.1 16.8 56.5 13.9 20 18 A F E -B 14 0B 0 -6,-2.7 -6,-2.2 -2,-0.2 2,-0.5 -0.999 14.8-159.2-134.7 140.1 17.9 53.5 11.7 21 19 A V E -B 13 0B 0 -2,-0.4 16,-3.1 -8,-0.2 17,-0.4 -0.977 15.7-175.3-118.3 129.6 17.7 53.2 7.9 22 20 A T E -BC 12 36B 0 -10,-2.6 -10,-3.1 -2,-0.5 2,-0.5 -0.971 17.2-145.9-130.8 138.0 17.8 49.7 6.5 23 21 A L E -BC 11 35B 0 12,-3.2 12,-2.0 -2,-0.4 2,-0.5 -0.882 12.3-165.2-101.4 131.8 17.9 48.3 2.9 24 22 A K E -BC 10 34B 31 -14,-2.7 -14,-2.1 -2,-0.5 2,-0.5 -0.976 1.7-165.6-118.0 123.0 16.1 45.1 2.1 25 23 A I E -BC 9 33B 0 8,-2.7 8,-2.2 -2,-0.5 2,-0.4 -0.933 5.8-163.4-109.6 121.3 16.9 43.4 -1.2 26 24 A M E -BC 8 32B 55 -18,-2.9 -19,-2.4 -2,-0.5 -18,-1.4 -0.850 1.8-158.2-106.1 140.6 14.6 40.6 -2.4 27 25 A T E > -B 6 0B 1 4,-1.7 3,-1.7 -2,-0.4 -21,-0.2 -0.717 32.0-110.4-110.9 166.2 15.4 38.0 -5.1 28 26 A D T 3 S+ 0 0 80 -23,-2.1 -22,-0.1 1,-0.3 -1,-0.0 0.618 116.4 62.6 -72.1 -12.4 13.1 35.9 -7.3 29 27 A E T 3 S- 0 0 101 -24,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.492 117.7-111.7 -86.5 -5.0 14.1 32.8 -5.3 30 28 A G S < S+ 0 0 46 -3,-1.7 2,-0.3 1,-0.4 -2,-0.1 0.260 78.7 127.7 90.7 -12.8 12.6 34.3 -2.2 31 29 A V - 0 0 28 -5,-0.1 -4,-1.7 68,-0.0 -1,-0.4 -0.611 38.9-172.2 -74.3 134.5 16.0 34.8 -0.5 32 30 A Y E -C 26 0B 47 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.875 12.1-150.8-124.8 164.5 16.5 38.3 0.8 33 31 A G E -C 25 0B 0 -8,-2.2 -8,-2.7 -2,-0.3 2,-0.4 -0.952 6.0-145.8-132.9 154.0 19.4 40.4 2.3 34 32 A L E -C 24 0B 0 -2,-0.3 2,-0.3 60,-0.2 64,-0.2 -0.920 12.8-177.1-120.1 146.3 19.6 43.3 4.7 35 33 A G E -C 23 0B 0 -12,-2.0 -12,-3.2 -2,-0.4 2,-0.2 -0.998 26.6-123.0-141.4 135.7 22.1 46.2 4.8 36 34 A D E +C 22 0B 0 -2,-0.3 -14,-0.2 -14,-0.2 58,-0.2 -0.577 28.9 171.1 -73.2 140.0 22.4 49.0 7.3 37 35 A A + 0 0 0 -16,-3.1 2,-0.4 -2,-0.2 -15,-0.2 0.076 25.4 141.2-134.8 20.5 22.2 52.5 5.7 38 36 A T - 0 0 0 -17,-0.4 2,-0.5 8,-0.1 283,-0.1 -0.537 24.6-179.8 -77.7 124.9 22.1 54.7 8.8 39 37 A L > - 0 0 23 -2,-0.4 3,-2.5 281,-0.0 6,-0.2 -0.877 34.2-122.6-125.7 97.3 24.1 57.9 8.6 40 38 A N T 3 S+ 0 0 18 -2,-0.5 352,-0.2 1,-0.3 351,-0.1 -0.064 88.8 1.6 -49.7 120.1 23.6 59.7 12.0 41 39 A G T 3 S+ 0 0 8 349,-0.3 -1,-0.3 350,-0.1 3,-0.0 0.328 132.7 56.4 88.1 -7.8 22.1 63.2 11.6 42 40 A R X> + 0 0 155 -3,-2.5 3,-1.1 349,-0.1 4,-0.8 -0.054 65.8 136.8-138.2 32.3 21.8 63.0 7.8 43 41 A E H 3> + 0 0 3 1,-0.3 4,-1.7 2,-0.2 3,-0.4 0.793 64.7 54.0 -59.4 -38.4 19.7 59.8 7.6 44 42 A L H 3> S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.724 97.5 65.1 -78.0 -18.9 17.1 60.9 5.0 45 43 A A H <> S+ 0 0 50 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.891 106.9 42.9 -65.5 -40.4 19.8 61.9 2.4 46 44 A V H X S+ 0 0 0 -4,-0.8 4,-2.7 -3,-0.4 5,-0.2 0.894 110.2 56.0 -70.1 -42.1 20.9 58.2 2.2 47 45 A A H X S+ 0 0 8 -4,-1.7 4,-3.1 1,-0.2 5,-0.3 0.930 112.9 42.6 -55.8 -43.1 17.3 57.0 2.2 48 46 A S H X>S+ 0 0 49 -4,-2.1 4,-2.5 2,-0.2 5,-0.6 0.916 109.1 56.8 -69.3 -44.2 16.8 59.2 -0.9 49 47 A Y H X>S+ 0 0 52 -4,-2.2 5,-2.2 3,-0.2 4,-0.9 0.919 117.8 36.8 -50.7 -44.6 20.1 58.2 -2.5 50 48 A L H <>S+ 0 0 0 -4,-2.7 5,-3.0 3,-0.2 -2,-0.2 0.981 121.3 41.2 -72.1 -59.5 18.9 54.6 -2.3 51 49 A T H <5S+ 0 0 69 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.899 124.8 34.0 -61.1 -43.7 15.2 54.9 -3.0 52 50 A D H <5S+ 0 0 96 -4,-2.5 -1,-0.2 -5,-0.3 -3,-0.2 0.701 135.9 9.9 -87.6 -21.1 15.4 57.4 -5.8 53 51 A H T X>> -A 5 0A 26 -57,-0.2 3,-1.8 1,-0.2 -57,-0.2 -0.658 27.3-153.4 -72.9 110.5 22.4 38.9 -10.7 63 61 A A T 3 S+ 0 0 2 -59,-2.1 -1,-0.2 -2,-0.7 37,-0.1 0.702 89.8 66.5 -63.2 -19.3 22.6 38.9 -6.9 64 62 A H T 3 S+ 0 0 46 -60,-0.4 2,-1.9 1,-0.2 -1,-0.3 0.718 80.6 84.8 -70.9 -22.4 25.7 36.7 -7.0 65 63 A R <> + 0 0 151 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 -0.495 48.4 153.2 -88.3 75.1 27.7 39.5 -8.6 66 64 A I H > S+ 0 0 9 -2,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.948 72.0 45.6 -69.0 -51.9 28.8 41.4 -5.5 67 65 A E H > S+ 0 0 71 -3,-0.3 4,-2.8 1,-0.2 5,-0.3 0.906 111.1 54.4 -58.4 -43.3 32.0 42.9 -6.9 68 66 A D H > S+ 0 0 85 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.918 110.9 44.5 -60.2 -43.4 30.2 43.9 -10.1 69 67 A L H X S+ 0 0 3 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.877 111.4 54.0 -70.0 -37.0 27.5 45.8 -8.3 70 68 A W H X S+ 0 0 14 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.966 114.5 40.7 -57.8 -52.9 30.0 47.4 -5.9 71 69 A Q H X>S+ 0 0 49 -4,-2.8 4,-2.8 1,-0.2 5,-0.8 0.888 112.2 56.2 -64.4 -39.5 32.0 48.8 -8.9 72 70 A Y H X5S+ 0 0 89 -4,-2.5 4,-1.3 -5,-0.3 -1,-0.2 0.909 115.0 37.7 -58.1 -44.7 28.9 49.7 -10.8 73 71 A L H X5S+ 0 0 14 -4,-2.4 4,-1.3 3,-0.2 -2,-0.2 0.893 119.4 47.4 -76.1 -41.2 27.6 51.9 -8.0 74 72 A Y H <5S+ 0 0 16 -4,-2.8 4,-0.2 -5,-0.3 -2,-0.2 0.964 126.7 25.7 -65.4 -54.5 31.1 53.2 -7.0 75 73 A K H ><5S+ 0 0 106 -4,-2.8 3,-1.6 -5,-0.2 -3,-0.2 0.886 119.3 59.6 -74.0 -41.0 32.2 54.2 -10.5 76 74 A G H 3< - 0 0 18 3,-0.1 4,-2.7 1,-0.1 5,-0.3 -0.025 67.5 -85.8 107.0 154.7 31.5 60.6 0.3 83 81 A P H > S+ 0 0 69 0, 0.0 4,-1.2 0, 0.0 5,-0.2 0.875 124.3 40.7 -66.0 -40.0 29.5 59.7 3.4 84 82 A V H > S+ 0 0 40 2,-0.2 4,-2.0 1,-0.1 5,-0.2 0.955 118.9 46.8 -72.8 -47.9 26.1 59.5 1.7 85 83 A T H > S+ 0 0 19 -4,-0.3 4,-2.0 1,-0.2 -3,-0.1 0.923 115.5 43.3 -53.9 -52.6 27.4 57.8 -1.4 86 84 A M H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 207,-0.5 0.777 110.5 55.0 -76.3 -25.6 29.5 55.2 0.4 87 85 A T H X S+ 0 0 0 -4,-1.2 4,-1.9 -5,-0.3 -1,-0.2 0.888 108.6 49.1 -71.3 -39.9 26.8 54.4 3.0 88 86 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.936 112.9 47.7 -61.7 -44.6 24.4 53.6 0.2 89 87 A I H X S+ 0 0 2 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.906 109.6 53.3 -62.1 -41.2 27.0 51.4 -1.4 90 88 A A H X S+ 0 0 0 -4,-2.3 4,-3.0 200,-0.3 205,-0.3 0.877 105.5 54.4 -59.2 -41.6 27.7 49.7 1.9 91 89 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.931 110.8 44.3 -62.9 -46.9 24.0 48.9 2.4 92 90 A V H X S+ 0 0 2 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.935 114.7 50.3 -58.8 -46.9 23.8 47.1 -1.0 93 91 A D H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.918 110.6 47.6 -61.1 -47.8 27.1 45.3 -0.3 94 92 A M H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -60,-0.2 0.916 112.2 50.7 -56.7 -47.3 26.1 44.0 3.1 95 93 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 -2,-0.2 0.870 109.8 50.0 -62.6 -37.9 22.7 42.9 1.7 96 94 A L H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.885 110.4 48.5 -71.1 -37.9 24.4 41.0 -1.1 97 95 A W H X S+ 0 0 43 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.886 109.3 54.6 -64.9 -37.8 26.9 39.2 1.3 98 96 A D H X S+ 0 0 0 -4,-2.3 4,-2.1 -64,-0.2 -2,-0.2 0.961 111.1 45.3 -56.8 -52.3 23.8 38.3 3.4 99 97 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.893 109.7 54.9 -57.4 -45.0 22.2 36.8 0.4 100 98 A K H X S+ 0 0 51 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.912 108.8 47.9 -57.5 -43.5 25.5 35.0 -0.6 101 99 A G H X>S+ 0 0 0 -4,-2.4 5,-2.2 2,-0.2 4,-1.1 0.907 110.9 51.1 -64.7 -42.1 25.7 33.3 2.8 102 100 A K H <5S+ 0 0 59 -4,-2.1 3,-0.3 269,-0.2 -2,-0.2 0.913 111.6 47.4 -62.4 -42.5 22.1 32.3 2.6 103 101 A I H <5S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.892 116.1 44.2 -64.2 -39.9 22.6 30.7 -0.8 104 102 A A H <5S- 0 0 50 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.614 107.0-127.6 -77.9 -13.1 25.7 28.9 0.4 105 103 A G T <5S+ 0 0 48 -4,-1.1 -3,-0.2 -3,-0.3 -4,-0.1 0.777 72.5 114.2 65.0 28.9 24.1 27.9 3.6 106 104 A L S -d 372 0C 9 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.428 43.3-109.1 -63.5 151.5 27.5 32.3 8.0 108 106 A V G >> S+ 0 0 0 264,-2.1 3,-2.2 1,-0.3 4,-0.7 0.845 114.5 64.9 -56.6 -37.8 29.3 35.2 6.2 109 107 A Y G >4>S+ 0 0 15 1,-0.3 5,-2.0 263,-0.3 3,-0.7 0.816 94.5 61.8 -57.9 -26.3 32.5 34.7 8.2 110 108 A Q G <45S+ 0 0 85 -3,-1.6 3,-0.5 1,-0.2 -1,-0.3 0.716 102.3 51.3 -71.5 -19.2 32.9 31.3 6.5 111 109 A L G <45S+ 0 0 56 -3,-2.2 -1,-0.2 -4,-0.4 -2,-0.2 0.589 103.6 59.9 -88.4 -13.8 33.0 33.1 3.1 112 110 A L T <<5S- 0 0 9 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.1 -0.004 136.9 -68.3-107.0 27.5 35.8 35.5 4.2 113 111 A G T 5S- 0 0 75 -3,-0.5 -3,-0.2 222,-0.1 -2,-0.1 0.335 78.6 -96.0 106.9 -6.2 38.4 33.0 5.1 114 112 A G S S- 0 0 67 23,-0.1 4,-2.2 1,-0.1 5,-0.2 -0.645 88.5-113.0-101.5 165.0 34.4 63.7 37.8 131 129 A I H > S+ 0 0 37 -2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.932 120.2 54.1 -58.7 -46.4 37.4 61.5 37.5 132 130 A E H > S+ 0 0 162 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.906 108.9 48.1 -54.1 -44.0 36.2 59.7 40.6 133 131 A D H > S+ 0 0 72 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.896 112.4 49.4 -62.1 -43.0 32.8 59.0 38.9 134 132 A T H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.919 111.0 48.0 -65.8 -44.3 34.5 57.8 35.8 135 133 A V H X S+ 0 0 9 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.892 108.8 54.7 -66.9 -37.6 36.8 55.4 37.6 136 134 A K H X S+ 0 0 114 -4,-2.2 4,-1.3 -5,-0.3 -1,-0.2 0.919 110.1 46.2 -59.8 -43.2 33.9 54.0 39.6 137 135 A V H X S+ 0 0 26 -4,-1.9 4,-2.3 1,-0.2 3,-0.3 0.913 110.2 54.2 -65.6 -40.9 32.0 53.2 36.4 138 136 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.884 103.4 55.8 -60.8 -38.4 35.2 51.7 34.9 139 137 A L H X S+ 0 0 48 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.869 107.3 50.4 -61.0 -36.0 35.5 49.4 38.0 140 138 A D H X S+ 0 0 26 -4,-1.3 4,-2.3 -3,-0.3 -2,-0.2 0.942 110.3 48.0 -68.0 -49.1 32.0 48.1 37.2 141 139 A Y H <>S+ 0 0 1 -4,-2.3 5,-2.1 1,-0.2 4,-0.2 0.915 111.9 51.0 -55.8 -43.8 32.8 47.5 33.6 142 140 A Q H ><5S+ 0 0 64 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.920 109.8 49.0 -61.1 -46.2 35.9 45.7 34.6 143 141 A A H 3<5S+ 0 0 10 -4,-2.3 614,-0.3 1,-0.3 -1,-0.2 0.861 103.7 61.1 -59.2 -38.3 34.0 43.5 37.1 144 142 A Q T 3<5S- 0 0 18 -4,-2.3 219,-0.3 609,-0.1 -1,-0.3 0.513 126.4-101.5 -68.0 -5.4 31.5 42.7 34.3 145 143 A G T < 5 + 0 0 13 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.550 67.4 153.5 98.2 8.1 34.3 41.1 32.4 146 144 A Y < - 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0 0 25 -4,-1.6 -1,-0.2 -5,-0.4 -2,-0.1 -0.301 30.0 -68.6 82.5-169.1 19.4 10.9 22.3 611 204 B W S S+ 0 0 139 1,-0.1 -1,-0.2 -4,-0.1 -5,-0.1 0.466 111.8 69.4-109.1 -4.1 19.3 8.6 25.4 612 205 B D S S+ 0 0 156 -3,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.873 80.6 84.6 -81.6 -38.4 22.7 9.0 27.2 613 206 B V S S- 0 0 9 -4,-0.3 2,-0.5 1,-0.1 -60,-0.2 -0.317 83.9-119.9 -65.0 143.9 22.2 12.6 28.3 614 207 B H E -a 553 0O 67 -62,-2.5 -60,-2.5 26,-0.1 2,-0.5 -0.769 27.0-159.0 -87.3 131.2 20.4 13.1 31.6 615 208 B L E -a 554 0O 0 -2,-0.5 26,-2.9 24,-0.4 27,-0.6 -0.952 9.7-174.0-118.9 125.0 17.2 15.1 31.3 616 209 B L E -ab 555 642O 0 -62,-2.3 -60,-2.7 -2,-0.5 2,-0.3 -0.734 6.8-165.1-114.2 157.2 15.6 16.9 34.2 617 210 B H E - b 0 643O 4 25,-1.5 27,-2.5 -2,-0.3 2,-0.6 -0.986 11.3-147.6-145.4 139.2 12.4 18.8 34.7 618 211 B D E - b 0 644O 2 -62,-0.4 27,-0.2 -2,-0.3 25,-0.1 -0.915 7.9-173.1-109.1 112.5 11.2 21.2 37.5 619 212 B I > - 0 0 3 25,-2.4 3,-1.1 -2,-0.6 26,-0.2 0.686 28.0-147.1 -76.3 -21.1 7.4 21.1 38.1 620 213 B H T 3 - 0 0 3 24,-0.7 26,-0.2 1,-0.2 25,-0.1 0.836 55.1 -61.6 56.4 42.1 7.9 24.0 40.6 621 214 B H T 3 S+ 0 0 8 24,-3.1 -1,-0.2 23,-0.3 188,-0.2 0.559 102.7 121.7 78.5 13.1 5.1 23.2 43.1 622 215 B R < + 0 0 4 -3,-1.1 2,-0.3 23,-0.3 25,-0.2 0.434 50.4 70.4-100.3 2.6 2.3 23.4 40.6 623 216 B L S S- 0 0 5 23,-1.5 -4,-0.0 22,-0.2 -2,-0.0 -0.836 71.1-123.8-117.0 153.2 0.5 20.0 40.6 624 217 B T > - 0 0 67 -2,-0.3 4,-2.4 23,-0.1 5,-0.2 -0.488 43.6-100.1 -78.3 164.2 -1.7 18.1 43.1 625 218 B P H > S+ 0 0 32 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.913 122.8 47.3 -57.6 -44.4 -0.4 14.7 44.0 626 219 B I H > S+ 0 0 94 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.842 111.8 51.8 -69.4 -29.7 -2.7 12.7 41.6 627 220 B E H > S+ 0 0 59 2,-0.2 4,-2.4 -3,-0.2 -1,-0.2 0.888 109.3 50.3 -66.7 -40.4 -1.9 15.2 38.8 628 221 B A H X S+ 0 0 3 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.867 105.4 56.2 -66.6 -36.7 1.8 14.6 39.4 629 222 B G H X S+ 0 0 1 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.928 109.8 47.1 -56.9 -45.2 1.3 10.8 39.3 630 223 B R H X S+ 0 0 136 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.933 110.4 50.2 -62.2 -48.3 -0.2 11.3 35.9 631 224 B L H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.928 111.3 50.1 -59.6 -42.4 2.6 13.5 34.6 632 225 B G H >X S+ 0 0 0 -4,-2.6 4,-1.6 2,-0.2 3,-0.5 0.936 109.1 51.5 -57.5 -47.7 5.1 10.9 35.9 633 226 B Q H 3< S+ 0 0 87 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.920 111.6 48.2 -50.9 -47.9 3.2 8.2 34.1 634 227 B D H 3< S+ 0 0 56 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.705 113.8 46.1 -71.4 -23.1 3.3 10.3 30.9 635 228 B L H X< S+ 0 0 0 -4,-1.5 3,-1.9 -3,-0.5 4,-0.4 0.624 84.5 90.9 -96.9 -14.8 7.1 11.0 31.2 636 229 B E G >< S+ 0 0 71 -4,-1.6 3,-1.8 -3,-0.3 -1,-0.1 0.848 79.2 62.2 -48.1 -41.8 8.3 7.4 32.0 637 230 B P G 3 S+ 0 0 76 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.805 104.9 48.7 -58.0 -25.6 8.9 6.6 28.3 638 231 B Y G < S- 0 0 43 -3,-1.9 -2,-0.2 -4,-0.1 -23,-0.1 0.392 104.5-132.5 -97.9 1.9 11.5 9.4 28.1 639 232 B R < - 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0 0 8 -4,-1.5 -1,-0.1 2,-0.1 -29,-0.1 -0.982 45.7-158.8-138.7 150.4 4.8 6.4 38.8 663 256 B T + 0 0 112 -2,-0.3 -1,-0.1 -31,-0.1 -4,-0.1 0.294 57.7 124.6-102.6 5.0 8.4 5.1 38.6 664 257 B A S S- 0 0 2 -35,-0.1 -2,-0.1 1,-0.1 -21,-0.1 -0.478 74.8-106.5 -59.6 129.9 9.6 8.5 37.4 665 258 B P - 0 0 38 0, 0.0 -22,-2.0 0, 0.0 2,-0.4 -0.375 37.6-144.6 -66.4 141.7 12.4 9.5 39.8 666 259 B L E -c 643 0O 3 -24,-0.2 22,-3.1 -3,-0.0 23,-1.7 -0.875 15.8-172.2-114.7 139.4 11.3 12.3 42.2 667 260 B A E +cd 644 689O 0 -24,-2.3 -22,-2.5 -2,-0.4 -21,-0.4 -0.968 14.6 154.7-126.3 144.2 13.3 15.2 43.6 668 261 B V E + d 0 690O 4 21,-1.7 23,-2.5 -2,-0.4 24,-0.3 -0.989 29.2 72.8-157.0 156.2 12.3 17.7 46.3 669 262 B G > + 0 0 0 -2,-0.3 3,-1.5 22,-0.2 24,-0.2 0.524 35.4 129.8 124.0 9.7 13.6 20.1 48.9 670 263 B E T 3 S+ 0 0 5 1,-0.3 23,-0.3 22,-0.2 26,-0.1 0.831 90.4 45.1 -58.1 -29.7 15.3 23.2 47.7 671 264 B I T 3 S+ 0 0 25 21,-0.1 -1,-0.3 217,-0.0 219,-0.2 0.442 88.4 111.2 -93.4 1.0 13.0 25.2 50.1 672 265 B F < - 0 0 16 -3,-1.5 21,-0.4 1,-0.1 3,-0.1 -0.497 44.2-172.2 -72.4 143.4 13.5 22.8 53.1 673 266 B N + 0 0 7 1,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.471 62.8 20.9-117.7 -2.0 15.4 24.3 56.0 674 267 B S S > S- 0 0 0 1,-0.1 3,-2.0 -188,-0.0 4,-0.3 -0.991 78.6-102.9-157.6 166.1 15.9 21.2 58.2 675 268 B I G >> S+ 0 0 25 -2,-0.3 3,-1.5 1,-0.3 4,-1.5 0.762 114.2 69.9 -58.2 -25.9 15.9 17.4 58.4 676 269 B W G 34 S+ 0 0 61 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.672 91.6 58.7 -69.9 -17.5 12.4 17.6 59.9 677 270 B D G <4 S+ 0 0 12 -3,-2.0 -1,-0.3 1,-0.1 -2,-0.2 0.595 119.5 27.7 -78.9 -15.0 11.0 18.8 56.6 678 271 B A T <> S+ 0 0 1 -3,-1.5 4,-2.5 -4,-0.3 5,-0.3 0.475 86.9 101.6-126.4 -9.6 12.3 15.6 54.9 679 272 B K H X S+ 0 0 25 -4,-1.5 4,-2.6 1,-0.2 5,-0.2 0.866 91.9 37.3 -54.2 -44.9 12.4 12.9 57.5 680 273 B D H > S+ 0 0 40 -4,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.868 112.5 56.8 -77.7 -37.1 9.1 11.1 56.4 681 274 B L H 4>S+ 0 0 0 2,-0.2 5,-2.7 1,-0.2 6,-0.7 0.886 115.9 40.5 -58.3 -36.5 9.6 11.7 52.7 682 275 B I H ><5S+ 0 0 0 -4,-2.5 3,-1.8 3,-0.2 -2,-0.2 0.957 116.5 44.7 -76.1 -54.5 12.9 9.9 53.2 683 276 B Q H 3<5S+ 0 0 62 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.811 114.2 50.4 -66.6 -28.2 11.9 7.1 55.5 684 277 B N T 3<5S- 0 0 105 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.413 110.8-124.3 -87.9 4.6 8.8 6.3 53.6 685 278 B Q T < 5 + 0 0 111 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.919 63.9 141.3 56.2 50.0 10.8 6.2 50.4 686 279 B L < + 0 0 13 -5,-2.7 2,-0.3 -6,-0.2 -4,-0.2 0.515 60.0 40.1 -98.7 -8.3 8.8 8.8 48.6 687 280 B I - 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0 0 4 -5,-2.3 -1,-0.2 -6,-0.1 2,-0.2 -0.696 33.6-147.3 -84.8 136.8 18.3 8.5 48.2 716 309 B R E -e 689 0O 90 -28,-2.4 -26,-2.3 -2,-0.3 27,-0.2 -0.673 14.2-101.7-109.9 161.0 21.0 10.7 46.7 717 310 B T E +ef 690 743O 4 25,-2.5 28,-1.8 -2,-0.2 27,-1.5 -0.541 33.1 170.9 -80.2 143.7 21.9 14.4 47.0 718 311 B G - 0 0 0 -28,-2.6 28,-0.2 26,-0.2 -1,-0.1 -0.317 22.3-157.6-145.7 57.7 20.8 16.9 44.4 719 312 B C - 0 0 1 26,-0.4 28,-2.1 14,-0.1 -27,-0.2 -0.045 20.5-114.6 -46.7 131.1 21.6 20.3 45.8 720 313 B H + 0 0 10 -29,-1.9 -1,-0.1 26,-0.1 -2,-0.0 -0.278 34.2 179.9 -55.2 146.1 19.8 23.3 44.5 721 314 B G + 0 0 4 25,-0.1 28,-1.9 -28,-0.1 -1,-0.1 -0.015 17.4 148.9-153.6 34.8 22.2 25.7 42.7 722 315 B A > - 0 0 9 26,-0.1 3,-1.7 1,-0.1 -145,-0.1 -0.185 64.4 -96.8 -66.5 169.4 20.3 28.7 41.3 723 316 B T T 3 S+ 0 0 5 -147,-0.4 -1,-0.1 1,-0.3 29,-0.1 0.690 116.0 75.3 -65.8 -19.0 22.1 32.1 41.1 724 317 B D T 3 S+ 0 0 9 2,-0.1 2,-0.6 27,-0.0 -1,-0.3 0.417 79.4 80.6 -79.1 4.2 20.6 33.2 44.4 725 318 B L S < S- 0 0 8 -3,-1.7 5,-0.1 -281,-0.1 -300,-0.0 -0.964 87.9-132.0-103.0 121.7 23.1 31.0 46.2 726 319 B S > - 0 0 0 -2,-0.6 4,-2.5 -300,-0.2 3,-0.4 -0.114 23.6 -99.3 -71.5 168.3 26.4 32.9 46.2 727 320 B P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.764 124.8 62.5 -58.6 -22.3 29.8 31.6 45.3 728 321 B V H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.940 106.8 43.1 -65.8 -46.3 30.4 31.1 49.0 729 322 B C H > S+ 0 0 2 -3,-0.4 4,-3.2 2,-0.2 5,-0.2 0.935 113.1 52.6 -60.5 -47.0 27.5 28.7 49.1 730 323 B M H X S+ 0 0 11 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.904 107.3 51.7 -59.6 -41.6 28.7 27.0 45.9 731 324 B A H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.958 113.9 44.0 -56.9 -49.2 32.2 26.5 47.3 732 325 B A H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.904 111.8 53.4 -61.9 -42.3 30.7 24.9 50.4 733 326 B A H X S+ 0 0 4 -4,-3.2 4,-2.9 1,-0.2 -1,-0.2 0.868 108.7 49.8 -61.9 -36.2 28.3 22.8 48.2 734 327 B L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.859 108.7 50.2 -76.1 -34.1 31.2 21.5 46.1 735 328 B H H X S+ 0 0 0 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.927 115.5 45.4 -64.1 -44.5 33.3 20.5 49.1 736 329 B F H >X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 3,-0.5 0.932 113.6 49.6 -59.4 -48.1 30.2 18.7 50.4 737 330 B D H 3< S+ 0 0 0 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.839 108.0 52.5 -62.5 -38.0 29.5 17.2 46.9 738 331 B L H 3< S+ 0 0 0 -4,-2.2 -217,-3.3 1,-0.2 -216,-0.8 0.776 119.8 33.7 -71.4 -25.1 33.0 15.8 46.4 739 332 B S H << S+ 0 0 3 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.758 88.6 100.9-103.8 -30.0 33.0 14.0 49.8 740 333 B V >< - 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