==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 18-FEB-08 3C9U . COMPND 2 MOLECULE: THIAMINE MONOPHOSPHATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR K.M.MCCULLOCH,C.KINSLAND,T.P.BEGLEY,S.E.EALICK . 620 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26353.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 430 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 17.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 . 2 0.3 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 . 31 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 179 28.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.3 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 0 0 4 0 1 3 2 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 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 PARALLEL BRIDGES PER LADDER . 3 1 0 5 5 0 0 0 2 2 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 2 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 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 F 0 0 156 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 42.8 28.1 30.9 143.0 2 0 A T - 0 0 81 407,-0.0 2,-0.0 1,-0.0 0, 0.0 -0.945 360.0 -93.9-122.8 143.4 26.2 34.0 142.0 3 1 A M - 0 0 91 -2,-0.4 406,-2.8 405,-0.1 407,-0.5 -0.274 42.6-158.0 -56.7 129.8 23.6 34.4 139.2 4 2 A R B >> -A 408 0A 93 404,-0.3 4,-1.6 405,-0.1 3,-1.4 -0.672 29.8-105.3-106.6 164.2 25.1 35.7 136.0 5 3 A L H 3> S+ 0 0 1 402,-2.3 4,-3.1 399,-0.3 401,-0.2 0.892 117.6 59.5 -55.0 -44.0 23.4 37.4 133.1 6 4 A K H 34 S+ 0 0 90 399,-2.7 -1,-0.3 1,-0.2 400,-0.1 0.732 107.3 48.8 -59.5 -21.6 23.5 34.4 130.8 7 5 A E H <4 S+ 0 0 131 -3,-1.4 -1,-0.2 398,-0.3 -2,-0.2 0.860 116.3 38.9 -86.1 -39.0 21.5 32.5 133.4 8 6 A L H < S- 0 0 58 -4,-1.6 4,-0.3 -3,-0.1 -2,-0.2 0.892 104.1-137.8 -78.1 -41.9 18.8 35.2 133.9 9 7 A G X - 0 0 11 -4,-3.1 4,-1.9 -5,-0.2 5,-0.2 0.015 24.1 -79.7 97.2 153.5 18.5 36.2 130.3 10 8 A E H > S+ 0 0 14 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.897 127.6 42.7 -56.0 -47.7 18.1 39.6 128.7 11 9 A F H > S+ 0 0 72 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.810 110.9 54.4 -75.2 -26.7 14.4 40.1 129.3 12 10 A G H > S+ 0 0 23 -4,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.869 109.8 50.2 -70.5 -33.7 14.6 38.8 132.8 13 11 A L H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.896 108.3 50.7 -69.0 -41.5 17.2 41.4 133.4 14 12 A I H X S+ 0 0 50 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.882 107.2 55.1 -64.5 -35.7 15.1 44.2 131.9 15 13 A D H X S+ 0 0 82 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.910 109.5 47.1 -62.3 -41.0 12.3 43.1 134.2 16 14 A L H X S+ 0 0 40 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.891 112.1 49.7 -67.0 -40.4 14.6 43.5 137.2 17 15 A I H X S+ 0 0 12 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.930 110.3 50.3 -63.9 -45.3 15.8 46.9 135.9 18 16 A K H X>S+ 0 0 57 -4,-2.9 5,-2.3 1,-0.2 4,-0.8 0.912 112.8 46.7 -59.6 -43.9 12.2 48.1 135.4 19 17 A K H ><5S+ 0 0 146 -4,-2.1 3,-0.5 2,-0.2 -1,-0.2 0.907 110.3 52.0 -65.7 -42.5 11.3 47.0 139.0 20 18 A T H 3<5S+ 0 0 19 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.902 114.5 43.2 -60.8 -41.1 14.4 48.6 140.5 21 19 A L H 3<5S- 0 0 25 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.590 103.3-132.8 -79.9 -12.0 13.5 51.9 138.8 22 20 A E T <<5 + 0 0 142 -4,-0.8 2,-0.3 -3,-0.5 -3,-0.2 0.890 47.2 172.7 58.2 38.2 9.8 51.5 139.7 23 21 A S < + 0 0 12 -5,-2.3 -1,-0.2 -6,-0.2 -2,-0.1 -0.595 32.9 177.4 -85.0 139.2 9.2 52.4 136.1 24 22 A K S S+ 0 0 187 -2,-0.3 -1,-0.1 -3,-0.1 407,-0.1 0.605 80.4 59.3-108.6 -21.7 5.7 52.2 134.5 25 23 A V S > S+ 0 0 44 -7,-0.1 3,-0.6 2,-0.1 5,-0.1 0.758 80.0 98.3 -80.9 -26.9 6.8 53.5 131.1 26 24 A I T 3 + 0 0 22 1,-0.2 406,-0.1 -8,-0.1 3,-0.1 -0.368 56.4 70.5 -64.5 139.1 9.4 50.8 130.2 27 25 A G T 3 S+ 0 0 25 1,-0.5 2,-0.2 -2,-0.1 -1,-0.2 0.202 77.1 82.7 141.1 -17.7 8.1 48.1 128.0 28 26 A D S < S- 0 0 27 -3,-0.6 -1,-0.5 2,-0.3 180,-0.1 -0.613 88.9 -98.2-112.3 173.7 7.6 49.5 124.5 29 27 A D S S+ 0 0 6 178,-0.3 2,-0.3 -2,-0.2 44,-0.1 0.699 110.1 18.0 -61.3 -23.1 9.8 50.3 121.5 30 28 A T S S- 0 0 5 -5,-0.1 -2,-0.3 13,-0.1 13,-0.2 -0.917 80.2-116.9-141.3 166.1 10.1 53.9 122.7 31 29 A A E -B 42 0B 4 11,-2.3 11,-2.4 -2,-0.3 2,-0.4 -0.947 30.1-147.6-107.9 115.1 9.5 55.8 125.9 32 30 A P E -B 41 0B 26 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.717 16.6-174.8 -86.0 134.1 6.6 58.3 125.5 33 31 A V E -B 40 0B 11 7,-2.5 7,-2.6 -2,-0.4 2,-0.3 -0.995 26.0-120.5-128.9 134.1 6.9 61.5 127.5 34 32 A E E +B 39 0B 166 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.576 45.5 153.0 -74.9 129.4 4.3 64.2 127.7 35 33 A Y E > -B 38 0B 34 3,-2.9 3,-1.5 -2,-0.3 -2,-0.1 -0.880 61.3 -6.8-161.6 124.9 5.6 67.5 126.6 36 34 A a T 3 S- 0 0 61 -2,-0.3 3,-0.1 1,-0.3 313,-0.0 0.922 123.7 -57.3 56.5 51.0 3.9 70.6 125.0 37 35 A S T 3 S+ 0 0 139 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.462 129.0 75.5 62.7 -0.1 0.5 68.9 124.7 38 36 A K E < S-B 35 0B 74 -3,-1.5 -3,-2.9 -5,-0.0 2,-0.4 -0.595 82.7-105.1-125.4-172.0 2.2 66.2 122.5 39 37 A K E -BC 34 138B 75 99,-1.7 99,-2.1 -5,-0.2 2,-0.4 -0.977 16.5-153.9-126.5 133.5 4.4 63.2 123.2 40 38 A L E -BC 33 137B 1 -7,-2.6 -7,-2.5 -2,-0.4 2,-0.5 -0.815 15.1-145.3 -98.9 143.3 8.1 62.8 122.5 41 39 A L E -BC 32 136B 0 95,-2.1 95,-2.9 -2,-0.4 2,-0.4 -0.957 13.5-165.2-114.0 121.1 9.3 59.3 121.9 42 40 A L E +BC 31 135B 2 -11,-2.4 -11,-2.3 -2,-0.5 2,-0.3 -0.888 18.4 152.5-109.4 136.0 12.8 58.4 123.2 43 41 A T E - C 0 134B 8 91,-2.0 91,-2.9 -2,-0.4 2,-0.3 -0.992 23.0-161.2-156.3 159.3 14.7 55.3 122.2 44 42 A T E + C 0 133B 2 389,-0.4 2,-0.3 -2,-0.3 89,-0.2 -0.971 11.6 168.8-149.4 131.6 18.2 53.9 121.8 45 43 A D E - C 0 132B 28 87,-1.0 87,-2.1 -2,-0.3 2,-0.3 -0.950 17.6-153.0-135.5 154.9 19.6 51.0 119.8 46 44 A V E - C 0 131B 8 -2,-0.3 2,-0.4 85,-0.2 85,-0.2 -0.854 15.8-145.7-133.7 164.0 23.2 50.1 119.1 47 45 A L E - C 0 130B 4 83,-2.6 83,-2.1 -2,-0.3 2,-0.4 -0.978 23.6-172.2-129.0 113.8 25.5 48.3 116.6 48 46 A N E >>> - C 0 129B 12 -2,-0.4 4,-2.8 81,-0.2 3,-2.4 -0.909 31.6-104.1-112.8 137.8 28.5 46.6 118.2 49 47 A E B 345S+f 53 0C 37 79,-3.0 5,-0.2 -2,-0.4 78,-0.0 -0.322 108.6 13.5 -57.9 129.4 31.4 45.1 116.3 50 48 A G T 345S+ 0 0 58 3,-3.1 -1,-0.3 1,-0.1 4,-0.1 0.312 127.6 60.0 86.4 -10.1 31.1 41.3 116.3 51 49 A V T <45S+ 0 0 30 -3,-2.4 -2,-0.2 2,-0.3 3,-0.1 0.748 123.7 5.8-112.9 -49.1 27.5 41.5 117.5 52 50 A H T <5S- 0 0 30 -4,-2.8 2,-0.3 1,-0.3 -3,-0.2 0.585 131.6 -2.0-112.1 -18.9 25.6 43.4 114.9 53 51 A F B < -f 49 0C 8 -5,-1.0 -3,-3.1 4,-0.0 2,-0.3 -0.959 65.5-112.3-161.8 172.5 28.2 43.9 112.1 54 52 A L > - 0 0 71 -2,-0.3 3,-2.0 -5,-0.2 -5,-0.1 -0.892 26.6-121.9-116.7 149.6 31.8 43.2 111.2 55 53 A R T 3 S+ 0 0 81 -2,-0.3 -1,-0.1 1,-0.3 -6,-0.0 0.742 110.3 66.8 -60.9 -21.4 34.6 45.9 110.7 56 54 A S T 3 S+ 0 0 105 2,-0.1 -1,-0.3 3,-0.0 2,-0.0 0.635 79.2 102.5 -75.2 -13.8 35.0 44.6 107.2 57 55 A Y S < S- 0 0 29 -3,-2.0 5,-0.0 1,-0.1 -4,-0.0 -0.366 92.4 -89.7 -69.1 151.3 31.5 45.8 106.2 58 56 A I >> - 0 0 81 1,-0.2 4,-1.3 2,-0.1 3,-0.7 -0.427 35.2-140.8 -61.2 124.0 31.3 49.1 104.1 59 57 A P H 3> S+ 0 0 6 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.815 96.2 64.2 -58.9 -33.6 31.0 51.9 106.7 60 58 A E H 3> S+ 0 0 31 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.902 104.3 47.5 -58.0 -40.5 28.4 53.9 104.8 61 59 A A H <> S+ 0 0 2 -3,-0.7 4,-3.0 2,-0.2 -1,-0.2 0.880 108.7 53.8 -67.8 -38.7 26.0 51.0 105.2 62 60 A V H X S+ 0 0 6 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.901 109.4 49.1 -62.5 -40.5 26.7 50.7 108.9 63 61 A G H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 5,-0.2 0.928 111.9 47.6 -64.3 -46.2 25.9 54.4 109.3 64 62 A W H X S+ 0 0 28 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.943 114.2 47.6 -59.8 -46.9 22.7 54.1 107.3 65 63 A K H X S+ 0 0 9 -4,-3.0 4,-2.9 123,-0.3 5,-0.3 0.891 104.9 59.7 -62.1 -40.8 21.7 51.1 109.4 66 64 A A H X S+ 0 0 2 -4,-2.6 4,-0.8 1,-0.2 -1,-0.2 0.910 114.0 36.6 -55.3 -45.0 22.6 52.8 112.7 67 65 A I H >X S+ 0 0 3 -4,-1.7 4,-2.6 2,-0.2 3,-0.6 0.942 115.6 54.9 -73.5 -46.5 20.0 55.5 112.1 68 66 A S H 3X S+ 0 0 1 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.867 103.8 52.5 -56.2 -43.4 17.5 53.2 110.4 69 67 A V H 3X S+ 0 0 5 -4,-2.9 4,-1.0 1,-0.2 -1,-0.2 0.841 113.0 45.9 -65.7 -30.0 17.2 50.7 113.2 70 68 A N H <>S+ 0 0 0 -4,-1.6 5,-2.2 1,-0.2 3,-1.2 0.957 114.3 42.0 -64.5 -52.7 10.1 55.5 116.7 75 73 A I H ><5S+ 0 0 0 -4,-3.0 3,-1.8 1,-0.3 -1,-0.2 0.826 105.7 66.6 -67.1 -26.9 7.9 54.9 113.6 76 74 A A H 3<5S+ 0 0 0 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.728 104.0 44.6 -65.2 -22.9 6.8 51.6 115.1 77 75 A N T <<5S- 0 0 0 -3,-1.2 65,-2.2 -4,-0.6 -1,-0.3 0.113 130.3 -92.7-107.1 18.7 5.0 53.4 117.9 78 76 A G T < 5S+ 0 0 0 -3,-1.8 62,-0.4 1,-0.2 61,-0.3 0.616 84.6 121.3 85.4 15.3 3.5 56.0 115.6 79 77 A G < - 0 0 0 -5,-2.2 -1,-0.2 -6,-0.2 59,-0.2 -0.586 55.5-128.8-110.8 172.0 6.1 58.8 115.7 80 78 A L E -D 137 0B 82 57,-2.4 57,-2.0 -2,-0.2 -39,-0.2 -0.949 33.6-112.1-115.6 137.5 8.4 60.7 113.4 81 79 A P E +D 136 0B 4 0, 0.0 55,-0.3 0, 0.0 3,-0.1 -0.397 42.3 159.6 -69.9 144.4 12.1 61.0 114.1 82 80 A K E + 0 0 54 53,-2.2 34,-1.8 1,-0.3 2,-0.4 0.644 54.7 14.3-127.5 -64.8 13.5 64.4 114.9 83 81 A W E -De 135 116B 24 52,-1.6 52,-2.8 32,-0.2 2,-0.3 -0.970 57.9-175.0-128.2 138.9 16.9 64.6 116.7 84 82 A A E -De 134 117B 1 32,-2.7 34,-2.4 -2,-0.4 35,-0.7 -0.924 11.3-158.9-132.3 155.3 19.6 62.0 117.3 85 83 A L E -De 133 119B 1 48,-2.4 48,-2.5 -2,-0.3 2,-0.5 -0.949 11.7-150.4-126.5 148.4 22.9 61.7 119.2 86 84 A I E -De 132 120B 0 33,-2.0 35,-2.0 -2,-0.3 2,-0.6 -0.969 5.1-165.7-127.8 119.7 25.6 59.2 118.4 87 85 A S E -De 131 121B 1 44,-3.2 44,-2.9 -2,-0.5 2,-0.4 -0.904 15.4-163.4-102.5 120.8 28.0 57.8 121.0 88 86 A L E -De 130 122B 3 33,-2.7 35,-2.1 -2,-0.6 2,-0.6 -0.887 19.0-162.2-112.6 136.2 31.0 56.0 119.5 89 87 A N E -De 129 123B 9 40,-2.7 40,-2.5 -2,-0.4 35,-0.2 -0.973 30.8-176.0-107.9 116.6 33.5 53.6 121.1 90 88 A L E - e 0 124B 4 33,-3.0 35,-1.5 -2,-0.6 2,-0.3 -0.957 28.8-129.6-128.8 138.4 36.4 53.7 118.7 91 89 A P > - 0 0 6 0, 0.0 3,-1.9 0, 0.0 227,-0.3 -0.587 25.6-130.0 -76.6 137.0 39.8 51.8 118.4 92 90 A E T 3 S+ 0 0 93 33,-0.4 227,-2.4 1,-0.3 228,-0.3 0.706 105.7 59.3 -63.6 -17.8 42.7 54.3 118.0 93 91 A D T 3 S+ 0 0 74 225,-0.2 -1,-0.3 224,-0.2 3,-0.1 0.456 79.3 118.0 -89.1 -1.4 44.0 52.3 115.0 94 92 A L S < S- 0 0 0 -3,-1.9 224,-2.2 1,-0.1 225,-0.2 -0.365 75.0-103.7 -66.9 143.9 40.7 52.8 113.1 95 93 A E B >> -G 317 0D 49 222,-0.2 4,-1.2 1,-0.1 3,-0.7 -0.453 16.2-137.4 -69.1 138.4 41.0 54.6 109.8 96 94 A V H 3> S+ 0 0 13 220,-2.6 4,-2.2 1,-0.2 3,-0.2 0.883 106.4 60.1 -61.3 -36.8 39.7 58.2 109.9 97 95 A S H 3> S+ 0 0 52 219,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.797 96.5 60.4 -61.9 -30.1 38.1 57.5 106.6 98 96 A Y H <> S+ 0 0 16 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.946 107.9 43.5 -63.1 -47.6 36.0 54.8 108.2 99 97 A V H X S+ 0 0 2 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.891 113.6 51.7 -65.3 -39.5 34.4 57.3 110.6 100 98 A E H X S+ 0 0 81 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.947 111.9 45.3 -63.0 -47.3 33.9 59.8 107.8 101 99 A R H X S+ 0 0 93 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.846 108.7 57.8 -64.6 -33.5 32.2 57.3 105.5 102 100 A F H X S+ 0 0 5 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.940 109.1 45.4 -60.6 -46.7 30.1 56.1 108.5 103 101 A Y H X S+ 0 0 8 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.750 105.5 59.4 -70.8 -23.5 28.9 59.7 108.9 104 102 A I H X S+ 0 0 53 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.903 109.5 45.2 -69.8 -37.0 28.2 60.1 105.2 105 103 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.889 112.3 50.8 -70.0 -39.7 25.9 57.1 105.6 106 104 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.922 109.5 51.4 -62.2 -43.7 24.4 58.6 108.7 107 105 A K H X S+ 0 0 49 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.908 108.9 50.3 -60.9 -43.7 23.8 61.9 106.8 108 106 A R H X S+ 0 0 129 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.923 111.4 48.1 -62.1 -44.0 22.0 60.1 104.0 109 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.917 110.8 51.1 -63.3 -43.4 19.7 58.3 106.4 110 108 A C H X>S+ 0 0 9 -4,-2.6 5,-2.1 1,-0.2 4,-1.1 0.899 109.6 50.2 -61.5 -40.1 18.9 61.5 108.2 111 109 A E H <5S+ 0 0 126 -4,-2.3 -1,-0.2 3,-0.2 -2,-0.2 0.900 113.3 46.9 -65.2 -39.1 18.1 63.3 105.0 112 110 A F H <5S+ 0 0 104 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.921 119.4 37.1 -68.9 -46.0 15.8 60.4 104.0 113 111 A Y H <5S- 0 0 4 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.517 109.9-122.2 -84.6 -5.6 14.0 60.1 107.3 114 112 A K T <5S+ 0 0 175 -4,-1.1 2,-0.2 -5,-0.3 -3,-0.2 0.889 70.1 116.6 65.9 44.2 14.0 63.9 107.8 115 113 A C < - 0 0 16 -5,-2.1 2,-0.3 -6,-0.2 -1,-0.2 -0.714 52.2-132.1-127.7-178.6 15.9 64.0 111.1 116 114 A E E -e 83 0B 90 -34,-1.8 -32,-2.7 -2,-0.2 2,-0.7 -0.999 9.7-134.3-144.4 140.7 19.2 65.4 112.3 117 115 A V E +e 84 0B 5 -2,-0.3 -32,-0.2 -34,-0.2 3,-0.1 -0.852 28.3 174.7 -91.4 120.5 22.2 64.2 114.3 118 116 A V E - 0 0 2 -34,-2.4 2,-0.3 -2,-0.7 -33,-0.2 0.334 55.0 -32.1-110.6 3.9 22.9 67.1 116.7 119 117 A G E +e 85 0B 16 -35,-0.7 -33,-2.0 220,-0.1 2,-0.3 -0.990 53.9 165.6 168.7-170.2 25.7 65.7 118.8 120 118 A G E -e 86 0B 37 -2,-0.3 237,-0.4 -35,-0.3 2,-0.3 -0.965 30.4 -88.7 166.8-149.8 27.2 62.7 120.5 121 119 A N E -e 87 0B 36 -35,-2.0 -33,-2.7 -2,-0.3 2,-0.4 -0.983 14.8-145.5-156.8 160.0 30.3 61.4 122.2 122 120 A I E +e 88 0B 10 -2,-0.3 2,-0.3 -35,-0.2 -33,-0.2 -1.000 19.6 170.0-134.3 131.6 33.7 59.7 121.5 123 121 A S E -e 89 0B 0 -35,-2.1 -33,-3.0 -2,-0.4 2,-0.1 -0.982 35.6-111.8-137.5 148.4 35.4 57.2 123.8 124 122 A K E +e 90 0B 68 -2,-0.3 2,-0.3 -35,-0.2 3,-0.1 -0.460 47.5 160.2 -75.7 155.1 38.5 55.0 123.1 125 123 A S - 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0 0 3 0, 0.0 2,-0.6 0, 0.0 -122,-0.1 -0.314 23.7-134.6 -65.0 148.8 30.9 63.5 141.6 504 189 B T - 0 0 69 72,-0.2 -126,-0.0 -5,-0.1 -2,-0.0 -0.936 17.3-129.1-109.8 115.2 27.9 65.8 142.3 505 190 B A - 0 0 2 -2,-0.6 2,-2.2 1,-0.1 3,-0.3 -0.360 26.4-115.2 -59.1 140.5 26.8 67.8 139.2 506 191 B R > + 0 0 29 71,-0.4 3,-2.0 1,-0.2 4,-0.3 -0.319 59.6 148.0 -79.7 59.1 26.5 71.5 140.1 507 192 B I G > + 0 0 40 -2,-2.2 3,-1.1 1,-0.3 4,-0.3 0.715 63.6 73.3 -65.0 -18.4 22.8 71.7 139.7 508 193 B D G 3 S+ 0 0 84 -3,-0.3 -1,-0.3 1,-0.2 4,-0.2 0.650 93.7 55.5 -70.4 -11.4 22.8 74.3 142.4 509 194 B Y G <> S+ 0 0 0 -3,-2.0 4,-2.7 1,-0.1 5,-0.3 0.543 77.0 98.2 -95.7 -11.5 24.4 76.6 139.8 510 195 B V H <> S+ 0 0 5 -3,-1.1 4,-3.0 -4,-0.3 5,-0.2 0.874 83.1 46.7 -46.4 -53.5 21.7 76.4 137.1 511 196 B K H > S+ 0 0 151 -4,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.894 114.9 47.1 -60.3 -41.1 19.8 79.5 138.0 512 197 B H H >>S+ 0 0 8 -3,-0.3 4,-3.1 -4,-0.2 5,-0.7 0.939 115.7 44.2 -65.9 -47.2 22.9 81.6 138.2 513 198 B I H X5S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.951 113.6 50.9 -61.2 -50.0 24.4 80.3 134.9 514 199 B Q H <5S+ 0 0 32 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.832 120.2 35.3 -57.8 -35.3 21.1 80.6 133.1 515 200 B K H <5S+ 0 0 139 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.867 134.0 13.5 -91.0 -37.7 20.6 84.2 134.3 516 201 B Y H <5S+ 0 0 77 -4,-3.1 -3,-0.2 -5,-0.2 2,-0.2 0.642 88.9 106.6-117.7 -17.3 24.1 85.7 134.3 517 202 B A << - 0 0 0 -4,-1.5 66,-0.2 -5,-0.7 3,-0.1 -0.451 39.3-170.7 -70.7 135.4 26.7 83.5 132.5 518 203 B N S S+ 0 0 38 64,-3.2 2,-0.3 1,-0.4 -62,-0.2 0.746 82.6 6.8 -90.5 -30.0 27.9 84.8 129.1 519 204 B A E S+U 582 0H 0 63,-1.0 63,-2.2 -60,-0.2 -1,-0.4 -0.980 76.3 172.1-150.3 143.8 29.7 81.5 128.4 520 205 B S E +U 581 0H 0 -64,-2.1 -178,-0.3 -2,-0.3 2,-0.3 -0.996 9.9 147.6-158.4 151.8 29.7 78.2 130.4 521 206 B M E -U 580 0H 0 59,-1.5 59,-2.7 -2,-0.3 2,-0.3 -0.941 39.9-104.2-167.5 172.2 30.8 74.6 130.4 522 207 B D E -U 579 0H 2 -2,-0.3 2,-0.7 57,-0.2 57,-0.2 -0.735 28.8-118.1-108.3 162.8 31.9 72.0 132.9 523 208 B I E +U 578 0H 2 55,-2.9 54,-2.0 -2,-0.3 55,-0.6 -0.886 51.2 141.9-103.1 109.1 35.4 70.8 133.4 524 209 B S S S+ 0 0 30 -2,-0.7 51,-2.4 2,-0.2 -1,-0.2 0.647 76.0 33.9-116.8 -26.2 35.8 67.1 132.7 525 210 B D S S- 0 0 27 1,-0.3 93,-1.6 49,-0.2 2,-0.2 0.679 125.9 -61.7-102.5 -23.5 39.2 66.8 131.0 526 211 B G > - 0 0 0 91,-0.2 4,-2.9 1,-0.1 5,-0.3 -0.519 44.3 -97.1 146.2 146.4 41.1 69.5 132.9 527 212 B L H > S+ 0 0 1 43,-0.5 4,-2.9 46,-0.4 5,-0.2 0.929 119.1 41.5 -52.5 -57.1 41.0 73.2 133.5 528 213 B V H > S+ 0 0 0 43,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.935 117.6 46.9 -59.5 -48.4 43.5 74.3 130.9 529 214 B A H > S+ 0 0 3 42,-0.4 4,-1.0 1,-0.2 -1,-0.2 0.907 118.2 41.4 -61.5 -43.4 42.3 71.8 128.2 530 215 B D H X S+ 0 0 3 -4,-2.9 4,-1.8 1,-0.2 3,-0.3 0.857 109.7 56.8 -75.2 -33.9 38.7 72.8 128.7 531 216 B A H X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.3 -1,-0.2 0.847 102.0 60.5 -63.1 -31.1 39.4 76.5 129.1 532 217 B N H X S+ 0 0 33 -4,-1.6 4,-2.5 -5,-0.2 -1,-0.2 0.886 102.4 50.0 -62.8 -40.5 41.0 76.1 125.6 533 218 B H H X S+ 0 0 33 -4,-1.0 4,-2.5 -3,-0.3 5,-0.2 0.916 112.4 47.2 -64.2 -43.6 37.7 75.0 124.1 534 219 B L H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 5,-0.2 0.930 112.0 50.4 -63.4 -46.2 35.9 77.9 125.7 535 220 B A H X>S+ 0 0 1 -4,-2.9 5,-2.5 1,-0.2 4,-1.2 0.931 114.5 43.2 -58.3 -49.2 38.5 80.3 124.4 536 221 B Q H <5S+ 0 0 136 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.889 114.8 47.6 -67.2 -41.2 38.4 79.0 120.9 537 222 B R H <5S+ 0 0 71 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.827 119.1 40.9 -71.3 -29.4 34.6 78.8 120.6 538 223 B S H <5S- 0 0 17 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.615 108.2-128.9 -90.0 -14.6 34.2 82.3 122.0 539 224 B G T <5 + 0 0 55 -4,-1.2 64,-0.4 1,-0.2 2,-0.3 0.926 66.3 112.1 67.5 46.8 37.2 83.6 120.0 540 225 B V < - 0 0 6 -5,-2.5 65,-0.4 -6,-0.2 2,-0.4 -0.834 68.1-103.9-140.3 176.6 39.0 85.2 123.0 541 226 B K E -V 601 0H 50 60,-3.2 60,-2.9 -2,-0.3 2,-0.5 -0.882 27.1-152.3-106.6 136.8 42.1 84.9 125.2 542 227 B I E -Vw 600 606H 0 63,-2.2 65,-3.2 -2,-0.4 2,-0.6 -0.947 5.9-164.6-114.4 120.4 41.8 83.5 128.7 543 228 B E E -Vw 599 607H 50 56,-2.3 56,-1.8 -2,-0.5 2,-0.4 -0.909 10.5-173.4-106.4 117.7 44.2 84.6 131.3 544 229 B I E -Vw 598 608H 1 63,-3.5 65,-3.0 -2,-0.6 2,-0.6 -0.865 16.9-148.0-112.7 145.0 44.4 82.5 134.5 545 230 B L > - 0 0 73 52,-2.4 3,-2.1 -2,-0.4 4,-0.4 -0.949 6.4-153.4-113.1 113.1 46.3 83.1 137.7 546 231 B S G > S+ 0 0 20 -2,-0.6 3,-1.3 1,-0.3 -1,-0.1 0.814 91.9 65.2 -53.5 -35.4 47.4 79.9 139.4 547 232 B E G 3 S+ 0 0 167 1,-0.2 -1,-0.3 -3,-0.1 50,-0.0 0.629 100.1 53.0 -65.3 -13.5 47.4 81.6 142.8 548 233 B K G < S+ 0 0 60 -3,-2.1 -1,-0.2 49,-0.2 -2,-0.2 0.542 77.2 118.4 -99.4 -9.2 43.7 82.0 142.6 549 234 B L S < S- 0 0 9 -3,-1.3 2,-0.5 -4,-0.4 21,-0.1 -0.358 71.7-116.2 -60.9 131.1 42.8 78.4 141.8 550 235 B P - 0 0 18 0, 0.0 -78,-2.5 0, 0.0 2,-0.4 -0.590 36.7-173.2 -74.9 118.9 40.5 76.9 144.6 551 236 B L - 0 0 41 -2,-0.5 2,-0.2 -80,-0.2 -78,-0.1 -0.925 16.9-134.8-115.8 137.1 42.3 74.0 146.3 552 237 B S > - 0 0 11 -2,-0.4 4,-1.8 -80,-0.3 5,-0.1 -0.530 19.6-124.4 -85.0 155.0 40.8 71.7 148.9 553 238 B N H > S+ 0 0 108 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.815 112.8 60.2 -69.0 -26.0 42.7 70.9 152.1 554 239 B E H > S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.917 104.3 48.5 -65.5 -41.7 42.3 67.2 151.2 555 240 B L H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.911 111.1 50.2 -63.9 -42.1 44.2 67.8 147.9 556 241 B K H X S+ 0 0 81 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.905 110.6 49.5 -62.8 -41.3 47.0 69.6 149.8 557 242 B M H X S+ 0 0 77 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.895 111.3 50.3 -64.0 -39.1 47.2 66.8 152.3 558 243 B Y H X S+ 0 0 4 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.936 112.0 46.0 -63.9 -47.2 47.4 64.3 149.4 559 244 B C H X>S+ 0 0 4 -4,-2.7 5,-2.8 1,-0.2 4,-0.5 0.840 113.0 50.1 -66.6 -33.1 50.1 66.2 147.6 560 245 B E H <5S+ 0 0 173 -4,-2.2 3,-0.4 3,-0.2 -1,-0.2 0.921 114.4 44.7 -70.1 -43.6 52.1 66.7 150.8 561 246 B K H <5S+ 0 0 97 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.901 124.5 31.7 -67.5 -43.8 51.9 62.9 151.6 562 247 B Y H <5S- 0 0 56 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.262 112.2-111.0-101.0 12.5 52.7 61.7 148.1 563 248 B G T <5 + 0 0 66 -4,-0.5 2,-0.3 -3,-0.4 -3,-0.2 0.975 66.5 138.9 59.0 63.7 55.0 64.5 147.1 564 249 B K < - 0 0 105 -5,-2.8 -1,-0.2 -8,-0.2 3,-0.1 -0.812 55.6-111.1-130.6 170.7 52.9 66.2 144.4 565 250 B N >> - 0 0 93 -2,-0.3 4,-1.4 1,-0.1 3,-0.9 -0.911 16.8-155.8-107.7 111.5 52.1 69.8 143.3 566 251 B P H 3> S+ 0 0 33 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.823 93.9 59.5 -54.6 -34.0 48.5 70.8 144.0 567 252 B I H 3> S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.883 101.4 54.7 -62.9 -37.5 48.6 73.4 141.2 568 253 B E H <> S+ 0 0 88 -3,-0.9 4,-2.5 1,-0.2 5,-0.3 0.906 109.7 47.0 -61.3 -42.4 49.5 70.7 138.7 569 254 B Y H X S+ 0 0 2 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.878 111.2 50.5 -67.7 -39.2 46.4 68.8 139.8 570 255 B A H < S+ 0 0 2 -4,-2.2 -43,-0.5 -98,-0.2 -97,-0.2 0.868 117.2 40.7 -67.5 -35.6 44.1 71.9 139.6 571 256 B L H < S+ 0 0 15 -4,-2.2 -43,-2.0 -5,-0.2 -42,-0.4 0.858 133.3 17.4 -81.3 -36.8 45.4 72.8 136.1 572 257 B F H < S+ 0 0 35 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.470 91.4 111.4-118.8 -2.9 45.5 69.3 134.6 573 258 B G < - 0 0 2 -4,-2.2 -46,-0.4 -5,-0.3 3,-0.2 -0.485 51.5-153.6 -74.1 142.3 43.4 67.0 136.7 574 259 B G + 0 0 14 -2,-0.2 -49,-0.2 1,-0.2 -98,-0.1 -0.502 58.5 43.1-111.0-179.3 40.1 65.8 135.1 575 260 B E + 0 0 35 -51,-2.4 -51,-0.2 -2,-0.2 -1,-0.2 0.732 64.8 123.6 59.3 29.0 36.7 64.6 136.2 576 261 B D - 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