==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-MAY-13 4KQW . COMPND 2 MOLECULE: KETOL-ACID REDUCTOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SLACKIA EXIGUA; . AUTHOR S.BRINKMANN-CHEN,T.FLOCK,J.K.B.CAHN,C.D.SNOW,E.M.BRUSTAD, . 650 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 79.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 3.4 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 . 24 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 291 44.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 4.9 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 2 2 1 4 6 2 2 5 3 1 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 10 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 13 A T 0 0 120 0, 0.0 178,-0.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -56.6 3.0 -13.3 5.6 2 14 A I E -A 178 0A 27 176,-0.1 2,-0.3 174,-0.1 176,-0.2 -0.865 360.0-152.3-106.9 137.7 -0.8 -13.6 5.0 3 15 A L E -A 177 0A 35 174,-3.2 174,-2.1 -2,-0.5 2,-0.2 -0.797 13.8-178.3-106.0 146.9 -3.4 -11.7 7.1 4 16 A Y > - 0 0 24 -2,-0.3 3,-1.9 172,-0.2 4,-0.2 -0.506 50.0 -64.8-130.1-167.9 -6.9 -12.7 7.9 5 17 A E G > S+ 0 0 113 168,-0.6 3,-1.8 1,-0.3 169,-0.1 0.892 127.2 57.3 -61.0 -38.1 -10.0 -11.3 9.7 6 18 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 167,-0.1 -3,-0.0 0.709 104.2 54.9 -65.6 -13.1 -8.3 -11.4 13.2 7 19 A D G < S+ 0 0 73 -3,-1.9 2,-0.3 166,-0.1 -1,-0.3 0.346 102.7 61.9 -97.2 -3.9 -5.5 -9.2 11.9 8 20 A V S < S- 0 0 17 -3,-1.8 157,-0.1 -4,-0.2 153,-0.1 -0.866 71.1-135.2-121.4 162.5 -7.7 -6.3 10.6 9 21 A D >> - 0 0 77 152,-0.3 3,-1.7 -2,-0.3 4,-0.6 -0.898 9.2-166.5-120.6 109.9 -10.1 -3.9 12.3 10 22 A P H 3> S+ 0 0 30 0, 0.0 4,-2.0 0, 0.0 3,-0.2 0.760 83.7 70.0 -61.3 -31.1 -13.5 -3.4 10.4 11 23 A K H 3> S+ 0 0 155 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.784 86.5 65.5 -62.2 -22.8 -14.3 -0.4 12.5 12 24 A V H X4 S+ 0 0 31 -3,-1.7 3,-1.0 2,-0.2 -1,-0.2 0.986 110.3 33.7 -69.0 -50.6 -11.6 1.7 10.9 13 25 A I H >< S+ 0 0 0 -4,-0.6 3,-1.8 1,-0.3 27,-0.3 0.882 112.4 62.9 -73.7 -26.5 -13.2 1.8 7.4 14 26 A Q H 3< S+ 0 0 80 -4,-2.0 -1,-0.3 1,-0.3 26,-0.3 0.730 102.1 52.7 -64.5 -22.7 -16.7 1.8 8.9 15 27 A G T << S+ 0 0 62 -4,-1.2 2,-0.4 -3,-1.0 -1,-0.3 0.337 101.3 74.1 -96.2 9.8 -15.8 5.1 10.5 16 28 A L S < S- 0 0 43 -3,-1.8 24,-0.5 -4,-0.1 2,-0.4 -0.922 78.3-122.7-123.5 144.1 -14.7 6.8 7.2 17 29 A K - 0 0 98 -2,-0.4 57,-2.4 54,-0.1 56,-2.2 -0.673 29.6-154.0 -83.6 126.2 -16.6 8.1 4.2 18 30 A V E -bc 41 74A 0 22,-2.8 24,-2.0 -2,-0.4 2,-0.5 -0.923 9.8-164.1-105.9 134.0 -15.4 6.5 1.0 19 31 A G E -bc 42 75A 0 55,-3.1 57,-3.1 -2,-0.5 2,-0.6 -0.982 5.9-161.0-111.7 119.1 -15.7 8.0 -2.5 20 32 A I E -bc 43 76A 0 22,-2.8 24,-3.0 -2,-0.5 2,-0.7 -0.912 8.4-152.2-100.7 118.5 -15.3 5.5 -5.4 21 33 A I E +bc 44 77A 0 55,-2.9 57,-2.6 -2,-0.6 24,-0.2 -0.834 66.6 13.8 -94.2 117.7 -14.5 7.4 -8.6 22 34 A G - 0 0 6 22,-2.4 22,-0.2 -2,-0.7 57,-0.1 -0.123 62.5-134.3 99.6 159.6 -15.8 5.3 -11.5 23 35 A Y + 0 0 26 4,-0.1 -1,-0.1 -2,-0.1 56,-0.1 -0.205 59.6 116.4-145.8 46.4 -18.2 2.4 -11.7 24 36 A G S > S- 0 0 38 54,-0.6 4,-2.5 4,-0.0 5,-0.4 0.223 86.2 -45.5 -93.8-147.6 -16.5 -0.1 -14.0 25 37 A S H > S+ 0 0 26 1,-0.2 4,-0.9 549,-0.2 551,-0.1 0.966 142.4 25.2 -55.2 -57.5 -15.3 -3.5 -13.3 26 38 A Q H > S+ 0 0 38 2,-0.2 4,-3.1 1,-0.1 5,-0.3 0.873 117.7 63.5 -71.7 -42.2 -13.5 -2.8 -10.0 27 39 A G H > S+ 0 0 0 51,-0.3 4,-2.6 1,-0.2 5,-0.3 0.930 104.6 44.2 -52.4 -46.3 -15.7 0.3 -9.2 28 40 A H H X S+ 0 0 32 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.876 115.1 49.6 -67.9 -38.2 -18.9 -1.6 -8.9 29 41 A A H X S+ 0 0 0 -4,-0.9 4,-2.3 -5,-0.4 5,-0.3 0.941 113.9 43.1 -64.7 -43.7 -17.3 -4.3 -6.9 30 42 A H H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.928 115.6 49.3 -65.0 -48.0 -15.6 -2.1 -4.4 31 43 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.951 116.4 40.6 -60.6 -46.1 -18.7 0.2 -4.0 32 44 A L H X S+ 0 0 15 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.913 115.4 49.2 -73.7 -35.8 -21.2 -2.6 -3.4 33 45 A N H X S+ 0 0 0 -4,-2.3 4,-1.4 -5,-0.3 -1,-0.2 0.953 113.7 47.1 -68.9 -40.0 -19.0 -4.8 -1.2 34 46 A L H <>S+ 0 0 0 -4,-2.6 5,-2.4 -5,-0.3 3,-0.4 0.929 111.6 51.3 -66.1 -41.3 -18.1 -1.7 1.0 35 47 A M H ><5S+ 0 0 59 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.933 111.3 47.7 -57.1 -47.0 -21.9 -0.8 1.1 36 48 A D H 3<5S+ 0 0 83 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.770 106.3 59.0 -68.1 -20.5 -22.7 -4.3 2.2 37 49 A S T 3<5S- 0 0 15 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.230 125.0-100.3 -89.9 7.7 -19.9 -4.2 4.8 38 50 A G T < 5S+ 0 0 52 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.643 74.4 143.9 86.5 17.3 -21.6 -1.1 6.5 39 51 A V < - 0 0 10 -5,-2.4 2,-1.0 -6,-0.2 -1,-0.3 -0.710 57.4-119.1 -89.5 148.8 -19.4 1.6 5.0 40 52 A D + 0 0 62 -24,-0.5 -22,-2.8 -2,-0.3 2,-0.3 -0.723 50.2 173.0 -83.1 101.6 -20.7 5.1 4.0 41 53 A V E -b 18 0A 8 -2,-1.0 20,-0.6 -24,-0.2 2,-0.4 -0.863 20.7-177.8-111.5 146.9 -19.9 5.0 0.2 42 54 A R E -bd 19 61A 8 -24,-2.0 -22,-2.8 -2,-0.3 2,-0.4 -0.981 19.2-137.8-138.8 151.5 -20.7 7.2 -2.6 43 55 A V E -bd 20 62A 0 18,-2.7 20,-2.8 -2,-0.4 2,-0.5 -0.900 11.9-148.4-106.3 131.2 -19.8 6.8 -6.3 44 56 A G E +bd 21 63A 0 -24,-3.0 -22,-2.4 -2,-0.4 2,-0.3 -0.912 28.6 158.5-104.4 125.4 -18.6 9.7 -8.3 45 57 A L E - d 0 64A 15 18,-2.4 20,-0.6 -2,-0.5 2,-0.2 -0.912 46.4 -88.6-135.8 157.2 -19.5 9.7 -12.1 46 58 A R > - 0 0 188 -2,-0.3 3,-2.1 18,-0.2 6,-0.2 -0.544 58.9 -94.0 -63.3 137.9 -19.8 12.2 -15.0 47 59 A E T 3 S+ 0 0 139 1,-0.3 -1,-0.1 -2,-0.2 16,-0.0 -0.295 112.2 19.6 -49.8 133.8 -23.3 13.7 -15.2 48 60 A G T 3 S+ 0 0 76 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.434 86.2 154.8 77.2 6.6 -25.5 11.8 -17.6 49 61 A S X> - 0 0 24 -3,-2.1 3,-1.4 1,-0.1 4,-0.5 -0.386 49.8-131.5 -59.0 142.3 -23.3 8.6 -17.5 50 62 A S H 3> S+ 0 0 106 1,-0.3 4,-0.7 2,-0.2 3,-0.2 0.733 107.4 63.7 -65.9 -18.0 -25.2 5.4 -18.3 51 63 A S H 3> S+ 0 0 37 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.660 85.2 78.1 -81.7 -10.8 -23.7 3.9 -15.2 52 64 A W H <> S+ 0 0 40 -3,-1.4 4,-2.8 1,-0.2 5,-0.2 0.953 96.8 41.3 -57.3 -53.1 -25.5 6.4 -13.0 53 65 A K H X S+ 0 0 129 -4,-0.5 4,-2.9 -3,-0.2 -1,-0.2 0.866 112.0 56.3 -68.7 -33.0 -28.8 4.8 -13.0 54 66 A T H X S+ 0 0 75 -4,-0.7 4,-1.5 2,-0.2 -2,-0.2 0.957 111.2 43.9 -61.8 -46.9 -27.2 1.3 -12.7 55 67 A A H <>S+ 0 0 0 -4,-2.4 5,-2.1 1,-0.2 -2,-0.2 0.931 113.8 50.7 -64.1 -42.5 -25.4 2.3 -9.5 56 68 A E H ><5S+ 0 0 99 -4,-2.8 3,-2.0 -5,-0.2 -1,-0.2 0.910 107.8 52.7 -61.6 -40.8 -28.5 4.0 -8.2 57 69 A E H 3<5S+ 0 0 133 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.833 102.8 58.6 -69.1 -17.9 -30.6 1.0 -8.9 58 70 A A T 3<5S- 0 0 43 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.459 125.7-100.8 -87.4 2.8 -28.1 -1.1 -6.9 59 71 A G T < 5S+ 0 0 54 -3,-2.0 2,-0.2 1,-0.3 -3,-0.2 0.524 76.4 135.8 95.6 5.6 -28.8 1.1 -3.8 60 72 A L < - 0 0 11 -5,-2.1 2,-0.4 1,-0.0 -1,-0.3 -0.594 59.4-116.7 -89.8 152.2 -25.7 3.3 -3.9 61 73 A K E -d 42 0A 109 -20,-0.6 -18,-2.7 -2,-0.2 2,-0.4 -0.703 38.1-167.6 -76.3 127.5 -25.5 7.1 -3.4 62 74 A V E +d 43 0A 17 -2,-0.4 2,-0.3 -20,-0.2 -18,-0.2 -0.977 16.1 153.6-123.1 136.9 -24.2 8.5 -6.8 63 75 A T E -d 44 0A 27 -20,-2.8 -18,-2.4 -2,-0.4 2,-0.0 -0.874 49.8 -69.1-146.7 178.7 -22.9 12.1 -7.3 64 76 A D E > -d 45 0A 42 -2,-0.3 4,-2.5 -20,-0.2 -18,-0.2 -0.305 51.5-108.7 -70.9 163.7 -20.6 13.9 -9.6 65 77 A M H > S+ 0 0 15 -20,-0.6 4,-2.5 1,-0.2 5,-0.2 0.874 117.3 51.7 -66.6 -40.0 -16.9 13.2 -9.2 66 78 A D H > S+ 0 0 44 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.914 111.3 47.9 -61.1 -44.0 -16.0 16.5 -7.6 67 79 A T H > S+ 0 0 49 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.908 111.6 50.1 -63.7 -41.4 -18.7 16.1 -5.0 68 80 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.922 113.1 46.8 -64.1 -43.3 -17.6 12.5 -4.2 69 81 A A H < S+ 0 0 0 -4,-2.5 -1,-0.2 22,-0.3 -2,-0.2 0.857 113.1 48.3 -66.2 -36.4 -14.0 13.7 -3.8 70 82 A E H < S+ 0 0 93 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.907 115.8 44.0 -72.4 -36.2 -15.0 16.7 -1.6 71 83 A E H < S+ 0 0 90 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.787 100.2 85.5 -75.2 -32.3 -17.3 14.5 0.7 72 84 A A < - 0 0 2 -4,-1.6 -54,-0.2 -5,-0.2 3,-0.1 -0.367 52.3-164.6 -84.6 152.2 -15.0 11.6 1.1 73 85 A D S S+ 0 0 52 -56,-2.2 28,-2.7 1,-0.3 2,-0.5 0.767 93.4 41.2 -86.3 -35.8 -12.2 10.8 3.5 74 86 A V E S-ce 18 101A 0 -57,-2.4 -55,-3.1 26,-0.2 2,-0.6 -0.963 74.0-167.5-113.9 117.5 -10.9 7.9 1.4 75 87 A I E -ce 19 102A 0 26,-2.9 28,-3.2 -2,-0.5 2,-0.5 -0.923 4.8-165.9-108.3 114.0 -11.0 8.6 -2.4 76 88 A M E -ce 20 103A 0 -57,-3.1 -55,-2.9 -2,-0.6 2,-0.8 -0.846 12.1-143.3-108.9 124.9 -10.4 5.4 -4.4 77 89 A V E +ce 21 104A 0 26,-2.6 28,-0.5 -2,-0.5 -55,-0.1 -0.791 30.0 162.1 -98.0 108.3 -9.6 5.9 -8.0 78 90 A L + 0 0 20 -57,-2.6 -54,-0.6 -2,-0.8 -51,-0.3 -0.348 34.5 109.5-131.0 51.1 -11.2 3.2 -10.3 79 91 A V S S- 0 0 26 1,-0.1 5,-0.1 -57,-0.1 -58,-0.0 -0.714 86.9 -63.5-105.9 166.3 -11.2 4.7 -13.8 80 92 A P >> - 0 0 58 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.234 49.0-117.8 -54.0 147.1 -8.8 3.2 -16.4 81 93 A D G >4 S+ 0 0 11 1,-0.3 3,-0.6 2,-0.2 -2,-0.0 0.878 114.1 53.0 -55.9 -40.6 -5.1 3.6 -15.5 82 94 A E G 34 S+ 0 0 36 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.768 111.9 45.8 -70.8 -19.7 -4.4 5.7 -18.6 83 95 A I G <> S+ 0 0 74 -3,-1.2 4,-2.5 1,-0.1 5,-0.3 0.582 90.4 87.3 -91.7 -23.9 -7.3 8.2 -17.7 84 96 A Q H S+ 0 0 29 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.960 113.0 42.7 -65.6 -36.8 -3.9 11.3 -14.3 86 98 A K H > S+ 0 0 126 -4,-0.3 4,-2.5 -3,-0.2 5,-0.2 0.936 117.1 45.9 -69.2 -45.2 -6.4 13.5 -16.1 87 99 A V H X S+ 0 0 16 -4,-2.5 4,-2.4 2,-0.2 5,-0.4 0.920 113.4 51.1 -65.6 -36.4 -9.3 12.6 -13.8 88 100 A Y H X>S+ 0 0 7 -4,-3.2 5,-2.8 -5,-0.3 4,-1.9 0.958 113.4 43.8 -62.3 -48.2 -7.1 13.1 -10.8 89 101 A Q H <5S+ 0 0 125 -4,-2.8 5,-0.3 -5,-0.2 -1,-0.2 0.875 121.7 38.7 -67.2 -36.4 -5.9 16.6 -11.9 90 102 A E H <5S+ 0 0 103 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.771 133.8 12.2 -90.6 -24.0 -9.3 17.8 -13.0 91 103 A H H <5S+ 0 0 48 -4,-2.4 -22,-0.3 -5,-0.2 -3,-0.2 0.396 127.9 35.6-132.7 -7.7 -11.7 16.4 -10.3 92 104 A I T ><5S+ 0 0 0 -4,-1.9 3,-2.1 -5,-0.4 4,-0.5 0.689 97.3 63.5-117.1 -51.0 -9.7 15.0 -7.4 93 105 A A G > - 0 0 92 -2,-0.3 3,-2.6 -24,-0.1 -2,-0.1 -0.853 36.9 -85.3-112.4 153.2 -7.6 17.9 2.5 98 110 A A T 3 S+ 0 0 78 -2,-0.3 23,-0.2 1,-0.3 3,-0.1 -0.293 120.1 31.6 -55.1 132.7 -4.8 17.1 4.9 99 111 A G T 3 S+ 0 0 42 21,-3.0 -1,-0.3 1,-0.4 22,-0.2 0.320 91.6 118.2 97.1 -11.4 -5.7 13.8 6.6 100 112 A N < - 0 0 13 -3,-2.6 22,-2.5 20,-0.2 2,-0.4 -0.267 58.1-130.8 -75.4 171.6 -7.6 12.3 3.6 101 113 A T E -ef 74 122A 4 -28,-2.7 -26,-2.9 20,-0.2 2,-0.5 -0.996 8.3-155.2-125.1 131.3 -6.4 9.1 1.9 102 114 A L E -ef 75 123A 0 20,-3.0 22,-2.4 -2,-0.4 2,-0.3 -0.934 23.7-171.3-100.4 129.2 -6.0 8.6 -1.8 103 115 A A E -ef 76 124A 0 -28,-3.2 -26,-2.6 -2,-0.5 2,-0.3 -0.871 12.8-172.7-128.6 155.9 -6.3 5.0 -2.8 104 116 A F E -ef 77 125A 2 20,-1.6 22,-2.0 -2,-0.3 -26,-0.1 -0.885 26.4-143.7-133.6 164.5 -5.8 2.8 -5.9 105 117 A A S S+ 0 0 17 -28,-0.5 2,-0.3 -2,-0.3 43,-0.1 0.270 93.3 32.4-111.5 4.9 -6.4 -0.8 -6.9 106 118 A H S S- 0 0 16 21,-0.1 3,-0.4 -25,-0.0 4,-0.3 -0.927 72.1-137.4-155.8 145.3 -3.2 -1.0 -9.0 107 119 A G S > S+ 0 0 0 -2,-0.3 4,-3.3 75,-0.2 3,-0.3 0.464 70.5 109.5 -89.4 9.8 0.1 0.8 -8.5 108 120 A F H > S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 6,-0.3 0.821 79.6 40.1 -53.1 -57.8 0.8 1.7 -12.1 109 121 A N H 4>S+ 0 0 2 -3,-0.4 5,-1.7 1,-0.2 6,-1.6 0.869 121.3 40.9 -67.7 -37.5 0.3 5.5 -11.9 110 122 A I H >45S+ 0 0 18 -3,-0.3 3,-0.5 -4,-0.3 -2,-0.2 0.939 117.6 49.0 -77.6 -45.0 2.0 6.1 -8.6 111 123 A H H 3<5S+ 0 0 64 -4,-3.3 -2,-0.2 1,-0.2 -3,-0.2 0.915 117.2 40.3 -55.0 -46.2 4.9 3.6 -9.4 112 124 A Y T 3<5S- 0 0 53 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.489 115.0-115.9 -90.3 -0.4 5.6 5.1 -12.8 113 125 A G T < 5S+ 0 0 46 -3,-0.5 -3,-0.2 -4,-0.4 -4,-0.1 0.721 75.3 127.3 82.4 20.6 5.2 8.6 -11.6 114 126 A Y S - 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0 0 19 -5,-2.2 -1,-0.3 -6,-0.2 -2,-0.1 -0.486 61.6 -99.3 -78.5 148.6 8.7 -12.6 -5.2 545 230 B P > - 0 0 38 0, 0.0 4,-2.1 0, 0.0 3,-0.3 -0.350 26.1-125.6 -69.3 143.0 7.3 -14.4 -2.3 546 231 B P H > S+ 0 0 46 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.844 108.4 56.3 -60.4 -35.0 5.6 -17.9 -3.2 547 232 B E H > S+ 0 0 48 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.923 109.7 45.2 -65.5 -37.1 2.3 -16.9 -1.5 548 233 B L H > S+ 0 0 2 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.934 112.3 51.4 -68.7 -42.7 2.0 -13.9 -3.7 549 234 B A H X>S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 5,-0.5 0.884 108.9 53.2 -66.3 -32.4 3.0 -15.9 -6.8 550 235 B Y H X>S+ 0 0 0 -4,-2.5 5,-2.7 2,-0.2 4,-1.8 0.940 110.3 45.3 -63.5 -48.9 0.3 -18.5 -5.9 551 236 B F H <>S+ 0 0 2 -4,-2.2 5,-1.3 3,-0.2 -2,-0.2 0.928 119.3 42.9 -68.0 -30.8 -2.5 -15.8 -5.7 552 237 B E H <5S+ 0 0 0 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.940 126.7 23.8 -79.2 -47.2 -1.3 -14.2 -9.0 553 238 B C H <5S+ 0 0 0 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.699 134.5 21.4 -95.8 -24.7 -0.6 -17.2 -11.3 554 239 B Y T >X4> S+ 0 0 2 -3,-0.9 4,-3.0 1,-0.3 5,-0.2 0.909 88.4 54.8 -57.3 -39.6 -6.9 -18.5 -13.0 558 243 B K H S+ 0 0 0 -3,-0.9 4,-1.5 -4,-0.5 -1,-0.2 0.924 111.1 44.8 -70.5 -43.7 -11.7 -16.4 -11.9 560 245 B I H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.947 115.0 49.1 -62.9 -44.5 -10.5 -15.6 -15.5 561 246 B V H X S+ 0 0 4 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.841 103.7 60.1 -69.1 -34.7 -11.6 -18.9 -16.8 562 247 B D H X S+ 0 0 10 -4,-2.0 4,-2.1 -5,-0.2 5,-0.3 0.912 106.1 47.9 -56.4 -47.2 -15.0 -18.6 -15.2 563 248 B L H X S+ 0 0 1 -4,-1.5 4,-2.4 1,-0.2 5,-0.5 0.904 112.6 48.2 -58.4 -45.0 -15.7 -15.4 -17.2 564 249 B M H X S+ 0 0 5 -4,-2.0 4,-1.7 3,-0.2 -2,-0.2 0.923 112.3 49.9 -60.1 -43.0 -14.6 -17.1 -20.4 565 250 B Y H < S+ 0 0 19 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.869 119.6 35.1 -61.9 -39.4 -16.8 -20.2 -19.7 566 251 B E H < S+ 0 0 75 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.857 138.2 8.7 -87.3 -34.8 -19.9 -18.2 -19.0 567 252 B S H < S- 0 0 44 -4,-2.4 4,-0.5 -5,-0.3 -3,-0.2 0.408 99.8-103.2-140.8 5.1 -19.6 -15.3 -21.4 568 253 B G >X - 0 0 0 -4,-1.7 4,-2.2 -5,-0.5 3,-0.5 -0.020 42.6 -73.5 91.3 161.9 -16.7 -15.6 -23.9 569 254 B I H 3> S+ 0 0 3 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.866 127.9 62.7 -60.5 -35.8 -13.3 -14.1 -24.3 570 255 B H H 3> S+ 0 0 89 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.887 106.7 43.5 -61.8 -35.0 -14.9 -10.8 -25.3 571 256 B F H <> S+ 0 0 52 -3,-0.5 4,-2.4 -4,-0.5 -1,-0.2 0.887 112.0 51.5 -75.5 -41.1 -16.6 -10.5 -21.9 572 257 B M H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.942 111.5 49.4 -60.3 -42.3 -13.5 -11.6 -19.9 573 258 B N H < S+ 0 0 4 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.814 109.1 52.7 -69.3 -21.7 -11.5 -8.9 -21.9 574 259 B Y H < S+ 0 0 164 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.838 109.8 49.2 -77.7 -32.6 -14.2 -6.4 -21.1 575 260 B S H < S+ 0 0 3 -4,-2.4 -443,-0.5 -550,-0.1 -2,-0.2 0.909 101.0 70.5 -72.8 -40.9 -14.0 -7.2 -17.4 576 261 B I S < S- 0 0 17 -4,-2.1 -551,-0.1 -5,-0.2 -550,-0.0 -0.216 97.4 -89.5 -71.8 158.8 -10.2 -7.0 -17.1 577 262 B S > - 0 0 47 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.216 29.7-113.9 -61.7 161.7 -8.5 -3.6 -17.3 578 263 B N H > S+ 0 0 38 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.873 119.7 58.6 -63.3 -33.7 -7.2 -2.1 -20.6 579 264 B T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.942 109.3 42.3 -58.7 -43.9 -3.7 -2.5 -19.2 580 265 B A H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.851 113.6 52.3 -71.9 -42.6 -4.3 -6.3 -18.8 581 266 B E H X S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.943 110.7 46.1 -66.7 -42.1 -6.0 -6.6 -22.2 582 267 B Y H X S+ 0 0 13 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.938 112.9 52.4 -56.7 -45.3 -3.2 -4.8 -24.0 583 268 B G H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.3 5,-0.3 0.911 107.2 53.9 -57.0 -42.9 -0.8 -7.1 -22.0 584 269 B E H X S+ 0 0 6 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.925 109.9 44.2 -58.2 -47.5 -2.7 -10.2 -23.1 585 270 B Y H < S+ 0 0 20 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.855 118.1 44.7 -73.9 -30.0 -2.5 -9.4 -26.8 586 271 B Y H < S+ 0 0 14 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.867 121.9 34.7 -77.0 -38.7 1.2 -8.5 -26.6 587 272 B A H >X S+ 0 0 0 -4,-2.8 4,-1.9 -5,-0.2 3,-1.3 0.747 96.8 78.0 -94.2 -31.5 2.4 -11.3 -24.5 588 273 B G H 3X S+ 0 0 1 -4,-2.3 4,-2.8 -5,-0.3 -1,-0.2 0.898 97.3 45.1 -48.2 -55.8 0.3 -14.3 -25.5 589 274 B P H 34 S+ 0 0 65 0, 0.0 -1,-0.3 0, 0.0 5,-0.2 0.632 110.5 56.0 -66.9 -13.2 2.1 -15.1 -28.8 590 275 B K H <4 S+ 0 0 94 -3,-1.3 3,-0.3 -4,-0.2 -318,-0.2 0.878 115.6 35.4 -84.0 -39.9 5.5 -14.7 -27.0 591 276 B V H < S+ 0 0 0 -4,-1.9 2,-1.0 1,-0.3 -325,-0.3 0.923 124.9 42.0 -81.2 -44.7 4.7 -17.4 -24.3 592 277 B I S < S+ 0 0 1 -4,-2.8 -1,-0.3 -5,-0.3 -327,-0.1 -0.838 98.3 167.4 -97.7 88.3 2.6 -19.7 -26.6 593 278 B N > - 0 0 21 -2,-1.0 4,-2.2 -3,-0.3 5,-0.2 -0.116 53.3 -80.5-101.9-166.6 5.1 -19.3 -29.4 594 279 B E H > S+ 0 0 138 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.890 129.6 51.5 -71.1 -33.4 5.9 -20.9 -32.8 595 280 B Q H > S+ 0 0 86 2,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.819 107.0 53.6 -64.3 -40.9 7.7 -23.7 -31.0 596 281 B S H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.912 110.3 48.0 -59.9 -42.5 4.7 -24.3 -28.8 597 282 B R H X S+ 0 0 27 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.889 110.6 49.7 -65.7 -41.5 2.5 -24.6 -31.9 598 283 B E H X S+ 0 0 91 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.910 108.8 54.3 -65.8 -34.4 4.9 -26.9 -33.6 599 284 B A H X S+ 0 0 7 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.891 106.1 53.0 -65.1 -35.8 5.0 -29.0 -30.3 600 285 B M H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.911 107.5 49.5 -62.7 -40.9 1.2 -29.2 -30.5 601 286 B K H X S+ 0 0 81 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.915 112.2 49.1 -69.5 -34.5 1.3 -30.5 -34.0 602 287 B E H X S+ 0 0 95 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.867 108.6 53.3 -67.5 -39.5 3.9 -33.2 -32.9 603 288 B I H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.939 111.6 46.1 -58.2 -46.2 1.7 -34.1 -29.9 604 289 B L H X S+ 0 0 9 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.917 109.6 53.8 -65.6 -38.2 -1.2 -34.7 -32.4 605 290 B K H X S+ 0 0 115 -4,-2.3 4,-2.4 1,-0.2 6,-0.2 0.929 109.0 48.6 -66.1 -36.9 1.1 -36.7 -34.8 606 291 B R H <>S+ 0 0 53 -4,-2.5 6,-2.2 2,-0.2 5,-0.5 0.821 112.6 49.6 -76.0 -23.2 2.1 -39.1 -32.0 607 292 B I H ><5S+ 0 0 0 -4,-1.7 3,-1.2 -5,-0.2 -2,-0.2 0.960 112.9 44.7 -69.6 -51.6 -1.4 -39.5 -31.0 608 293 B Q H 3<5S+ 0 0 87 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.848 114.1 49.6 -65.7 -33.8 -2.6 -40.2 -34.6 609 294 B D T 3<5S- 0 0 97 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.499 110.5-119.3 -87.9 1.1 0.3 -42.6 -35.3 610 295 B G T <>5S+ 0 0 19 -3,-1.2 4,-2.1 -4,-0.5 5,-0.2 0.380 81.5 117.3 80.7 -0.2 -0.3 -44.7 -32.0 611 296 B S H > S+ 0 0 0 -6,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.948 109.9 53.6 -65.5 -42.3 1.9 -42.1 -27.6 613 298 B A H > S+ 0 0 3 -7,-0.4 4,-2.7 1,-0.2 -2,-0.2 0.920 111.5 46.0 -57.6 -41.6 -0.6 -45.0 -26.9 614 299 B Q H X S+ 0 0 92 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.875 110.5 52.2 -71.4 -38.5 2.3 -47.4 -27.0 615 300 B E H X S+ 0 0 45 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.926 112.2 46.4 -57.2 -47.8 4.5 -45.3 -24.8 616 301 B F H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.944 113.6 47.2 -62.2 -50.4 1.8 -45.0 -22.2 617 302 B V H X S+ 0 0 14 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.900 109.7 55.0 -65.5 -33.9 1.0 -48.8 -22.2 618 303 B D H < S+ 0 0 85 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.915 108.0 48.5 -63.3 -38.7 4.7 -49.5 -22.0 619 304 B D H ><>S+ 0 0 5 -4,-2.2 5,-1.8 1,-0.2 3,-1.3 0.908 110.2 52.0 -63.7 -41.3 5.0 -47.4 -18.9 620 305 B C H ><5S+ 0 0 18 -4,-2.3 3,-0.8 1,-0.3 -2,-0.2 0.901 106.6 52.8 -60.5 -32.1 1.9 -49.2 -17.4 621 306 B N T 3<5S+ 0 0 128 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.438 105.2 58.9 -85.7 0.7 3.6 -52.5 -18.1 622 307 B N T X 5S- 0 0 99 -3,-1.3 3,-1.5 -4,-0.3 -1,-0.3 -0.312 130.0 -89.0-115.3 41.6 6.6 -51.2 -16.1 623 308 B G T < 5 - 0 0 57 -3,-0.8 -3,-0.2 1,-0.3 -2,-0.1 0.775 68.3 -75.3 67.4 27.3 4.8 -50.5 -12.9 624 309 B H T 3> + 0 0 114 -3,-1.5 4,-2.2 -6,-0.7 5,-0.2 0.915 67.7 37.2 -63.5 -46.0 7.4 -46.1 -13.2 626 311 B R H > S+ 0 0 119 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.913 115.2 54.4 -70.3 -42.6 7.5 -42.7 -15.2 627 312 B L H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.921 112.5 43.4 -57.0 -47.8 4.0 -41.6 -14.2 628 313 B L H X S+ 0 0 74 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.885 111.3 51.8 -77.0 -29.5 4.7 -42.0 -10.5 629 314 B E H X S+ 0 0 111 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.911 114.3 45.2 -67.9 -37.9 8.1 -40.4 -10.5 630 315 B Q H X S+ 0 0 78 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.872 112.0 52.7 -72.6 -32.7 6.5 -37.4 -12.3 631 316 B R H X S+ 0 0 73 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.923 108.7 49.8 -63.4 -45.4 3.5 -37.5 -9.8 632 317 B E H X S+ 0 0 121 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.910 109.1 53.1 -59.1 -44.7 5.9 -37.4 -6.9 633 318 B A H < S+ 0 0 53 -4,-2.0 3,-0.4 1,-0.2 4,-0.4 0.936 114.0 39.9 -62.3 -39.7 7.8 -34.4 -8.4 634 319 B I H >< S+ 0 0 8 -4,-2.4 3,-1.3 1,-0.2 6,-0.3 0.914 110.3 57.8 -79.5 -29.0 4.7 -32.3 -8.9 635 320 B N H 3< S+ 0 0 56 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.761 113.4 41.2 -69.5 -24.0 3.0 -33.2 -5.6 636 321 B T T 3< S+ 0 0 83 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.314 87.3 121.2-106.9 12.1 6.1 -31.9 -3.7 637 322 B H S X> S- 0 0 25 -3,-1.3 4,-1.8 -4,-0.4 3,-1.5 -0.395 76.9-113.7 -68.3 144.5 6.6 -28.8 -5.9 638 323 B P H 3> S+ 0 0 72 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.788 115.1 64.2 -52.4 -24.5 6.6 -25.5 -4.0 639 324 B I H 3> S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.870 107.2 43.2 -66.4 -33.0 3.4 -24.5 -5.8 640 325 B E H <> S+ 0 0 7 -3,-1.5 4,-2.4 -6,-0.3 -1,-0.2 0.900 114.0 47.3 -80.9 -37.3 1.6 -27.4 -4.2 641 326 B T H < S+ 0 0 90 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.1 0.930 116.2 46.3 -69.8 -40.0 3.0 -27.0 -0.7 642 327 B T H < S+ 0 0 20 -4,-2.7 5,-0.2 1,-0.2 -2,-0.2 0.956 113.9 48.6 -67.0 -43.3 2.2 -23.2 -0.8 643 328 B G H < 0 0 0 -4,-1.9 4,-2.8 -5,-0.3 5,-0.3 0.897 360.0 360.0 -63.2 -40.4 -1.2 -23.9 -2.1 644 329 B A < 0 0 57 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.920 360.0 360.0 -62.6 360.0 -2.2 -26.5 0.4 645 ! 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 0.0 646 331 B I > 0 0 17 0, 0.0 3,-1.6 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 -47.0 -3.1 -21.1 1.6 647 332 B R G > + 0 0 30 -4,-2.8 3,-1.3 1,-0.3 -3,-0.1 0.849 360.0 63.8 -68.1 -29.5 -6.2 -23.0 0.9 648 333 B S G 3 S+ 0 0 97 -4,-1.7 -1,-0.3 -5,-0.3 -4,-0.1 0.685 101.7 52.5 -66.5 -13.4 -6.4 -24.4 4.5 649 334 B M G < S+ 0 0 94 -3,-1.6 -1,-0.2 -474,-0.1 -2,-0.2 0.417 73.9 124.8-105.4 4.8 -6.9 -20.9 5.8 650 335 B F < - 0 0 30 -3,-1.3 -475,-0.2 -4,-0.4 -476,-0.1 -0.393 59.1-138.9 -62.5 138.6 -9.8 -19.8 3.6 651 336 B S 0 0 82 -477,-2.7 -1,-0.1 -2,-0.1 -476,-0.1 0.808 360.0 360.0 -75.7 -35.3 -12.6 -18.6 6.0 652 337 B W 0 0 134 -478,-0.2 -510,-0.1 -510,-0.1 -509,-0.1 -0.267 360.0 360.0 -76.2 360.0 -15.7 -20.2 4.2