==== 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 3C9R . COMPND 2 MOLECULE: THIAMINE MONOPHOSPHATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR K.M.MCCULLOCH,C.KINSLAND,T.P.BEGLEY,S.E.EALICK . 606 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26261.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 434 71.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 17.8 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 . 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 . 1 0.2 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 . 33 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 179 29.5 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 2 0 0 4 0 2 2 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 . 2 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 1 1 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 -3 A G 0 0 130 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-142.8 34.6 33.2 145.3 2 -2 A S - 0 0 103 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.347 360.0-121.4-161.8 -32.4 32.3 34.9 147.7 3 -1 A F + 0 0 195 1,-0.2 2,-0.3 0, 0.0 0, 0.0 0.843 39.9 157.8 77.4 109.9 28.7 35.0 146.3 4 0 A T - 0 0 78 401,-0.0 -1,-0.2 400,-0.0 -2,-0.1 -0.930 52.3 -87.6-158.3 133.8 26.6 38.2 145.7 5 1 A M - 0 0 84 -2,-0.3 399,-2.1 398,-0.1 400,-0.4 -0.191 48.9-158.9 -48.2 122.8 23.7 38.6 143.3 6 2 A R B >> -A 403 0A 93 397,-0.2 3,-2.0 398,-0.1 4,-0.9 -0.713 28.9-110.0-107.8 157.7 25.0 39.6 139.8 7 3 A L H >> S+ 0 0 13 395,-2.6 4,-2.1 1,-0.3 3,-1.0 0.863 115.5 63.3 -50.4 -43.4 23.3 41.4 136.9 8 4 A K H 34 S+ 0 0 137 392,-2.1 -1,-0.3 1,-0.3 393,-0.1 0.760 103.8 50.5 -55.8 -24.5 23.3 38.2 134.8 9 5 A E H <4 S+ 0 0 134 -3,-2.0 -1,-0.3 391,-0.3 -2,-0.2 0.731 109.6 48.7 -86.3 -24.7 21.0 36.7 137.5 10 6 A L H << S- 0 0 52 -3,-1.0 4,-0.3 -4,-0.9 -2,-0.2 0.833 101.9-134.5 -85.6 -33.2 18.5 39.5 137.5 11 7 A G >X - 0 0 34 -4,-2.1 4,-2.4 3,-0.2 3,-0.7 0.265 26.7 -85.0 88.2 142.3 18.0 39.9 133.8 12 8 A E H 3> S+ 0 0 88 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.874 129.8 43.4 -48.0 -43.9 17.9 43.1 131.7 13 9 A F H 3> S+ 0 0 101 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.738 110.2 53.4 -79.7 -21.1 14.2 43.6 132.5 14 10 A G H <> S+ 0 0 25 -3,-0.7 4,-1.9 -4,-0.3 -1,-0.2 0.829 110.0 50.9 -78.1 -31.0 14.4 42.8 136.2 15 11 A L H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.913 109.9 48.3 -69.9 -41.9 17.2 45.3 136.4 16 12 A I H X S+ 0 0 53 -4,-1.8 4,-2.9 -5,-0.2 -2,-0.2 0.929 108.8 54.3 -63.3 -43.6 15.0 47.9 134.7 17 13 A D H X S+ 0 0 78 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.911 110.2 47.2 -54.9 -44.8 12.2 47.1 137.1 18 14 A L H X S+ 0 0 37 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.856 110.3 51.5 -65.2 -39.9 14.6 47.7 140.0 19 15 A I H X S+ 0 0 13 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.917 109.8 51.4 -63.9 -42.3 15.8 51.0 138.5 20 16 A K H X>S+ 0 0 59 -4,-2.9 5,-2.1 1,-0.2 4,-1.2 0.922 112.0 45.3 -60.4 -47.0 12.2 52.0 138.1 21 17 A K H <5S+ 0 0 131 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.894 113.8 48.6 -65.0 -42.2 11.3 51.2 141.8 22 18 A T H <5S+ 0 0 19 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.894 116.4 43.1 -63.9 -41.7 14.5 52.9 143.1 23 19 A L H <5S- 0 0 20 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.671 102.4-136.8 -77.5 -17.9 13.8 56.0 141.0 24 20 A E T <5 + 0 0 143 -4,-1.2 -3,-0.2 -5,-0.2 2,-0.2 0.911 44.8 172.4 59.0 43.1 10.1 55.8 142.0 25 21 A S < - 0 0 15 -5,-2.1 -1,-0.2 -6,-0.2 401,-0.1 -0.494 34.5-178.4 -86.8 152.7 9.4 56.5 138.3 26 22 A K S S+ 0 0 192 -2,-0.2 -1,-0.1 -3,-0.1 400,-0.1 0.653 81.1 55.3-116.9 -31.6 6.1 56.5 136.5 27 23 A V S > S+ 0 0 37 2,-0.1 3,-0.7 6,-0.1 5,-0.1 0.833 81.9 100.7 -73.1 -34.4 7.0 57.4 132.9 28 24 A I T 3 + 0 0 21 1,-0.2 399,-0.1 5,-0.1 3,-0.1 -0.266 56.5 70.8 -54.8 133.3 9.6 54.5 132.5 29 25 A G T 3 S+ 0 0 27 1,-0.5 -1,-0.2 3,-0.0 2,-0.1 0.116 77.9 73.0 148.4 -28.7 8.2 51.6 130.6 30 26 A D S < S- 0 0 27 -3,-0.7 -1,-0.5 2,-0.4 180,-0.1 -0.439 90.9 -92.3-107.0-176.9 7.7 52.5 126.9 31 27 A D S S+ 0 0 9 -2,-0.1 2,-0.3 44,-0.1 15,-0.3 0.763 112.1 20.4 -64.2 -27.8 9.9 53.0 123.9 32 28 A T S S- 0 0 5 43,-0.1 -2,-0.4 13,-0.1 13,-0.2 -0.873 79.0-120.7-137.0 166.5 10.0 56.7 124.7 33 29 A A E -B 44 0B 4 11,-2.3 11,-2.1 -2,-0.3 2,-0.4 -0.952 26.8-149.5-115.2 110.7 9.4 58.9 127.8 34 30 A P E -B 43 0B 23 0, 0.0 2,-0.4 0, 0.0 9,-0.2 -0.662 15.6-173.2 -82.9 130.8 6.6 61.4 127.2 35 31 A V E -B 42 0B 9 7,-2.4 7,-1.8 -2,-0.4 2,-0.5 -0.933 27.8-110.7-123.4 149.2 7.0 64.7 129.1 36 32 A E E +B 41 0B 127 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.651 49.0 152.1 -80.4 124.3 4.5 67.5 129.4 37 33 A Y E > -B 40 0B 23 3,-3.0 3,-1.8 -2,-0.5 -2,-0.1 -0.864 62.7 -19.6-159.1 122.0 5.5 70.7 127.6 38 34 A a T 3 S- 0 0 49 -2,-0.3 3,-0.1 1,-0.3 306,-0.1 0.918 119.7 -54.8 47.5 60.0 3.6 73.5 126.0 39 35 A S T 3 S+ 0 0 123 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.314 128.5 86.5 63.0 -12.1 0.3 71.7 125.6 40 36 A K E < S-B 37 0B 61 -3,-1.8 -3,-3.0 102,-0.0 2,-0.5 -0.569 79.8-118.3-109.8 175.0 2.3 69.1 123.7 41 37 A K E -BC 36 140B 60 99,-2.1 99,-1.9 -5,-0.2 -5,-0.2 -0.959 20.6-150.7-119.9 114.0 4.3 66.0 124.8 42 38 A L E -BC 35 139B 0 -7,-1.8 -7,-2.4 -2,-0.5 2,-0.5 -0.543 13.7-141.1 -78.0 149.2 8.0 65.9 124.1 43 39 A L E -BC 34 138B 0 95,-3.1 95,-3.1 -9,-0.2 2,-0.4 -0.962 16.8-172.4-119.1 120.5 9.4 62.4 123.6 44 40 A L E +BC 33 137B 1 -11,-2.1 -11,-2.3 -2,-0.5 2,-0.3 -0.934 17.4 148.2-114.1 132.9 12.8 61.4 125.0 45 41 A T E - C 0 136B 11 91,-1.7 91,-2.6 -2,-0.4 2,-0.3 -0.979 23.1-157.7-156.1 164.4 14.6 58.2 124.2 46 42 A T E + C 0 135B 3 382,-0.3 2,-0.3 -2,-0.3 89,-0.2 -0.997 7.9 177.6-151.1 146.3 18.0 56.6 123.8 47 43 A D E - C 0 134B 30 87,-1.6 87,-2.5 -2,-0.3 2,-0.3 -0.954 16.6-139.5-144.0 159.5 19.6 53.5 122.1 48 44 A V E - C 0 133B 11 -2,-0.3 2,-0.4 85,-0.2 85,-0.2 -0.928 10.0-163.7-130.8 147.8 23.1 52.2 121.7 49 45 A L E - C 0 132B 8 83,-2.7 83,-2.6 -2,-0.3 2,-0.4 -0.986 19.8-172.1-127.1 116.0 25.3 50.6 119.0 50 46 A N E >>> - C 0 131B 12 -2,-0.4 4,-2.9 81,-0.2 3,-2.1 -0.924 28.7-109.5-115.6 137.4 28.5 48.9 120.4 51 47 A E B 345S+f 55 0C 26 79,-3.1 5,-0.2 -2,-0.4 78,-0.1 -0.351 106.7 22.4 -60.1 135.3 31.3 47.4 118.4 52 48 A G T 345S+ 0 0 44 3,-2.8 -1,-0.3 1,-0.1 4,-0.1 0.283 127.8 51.3 89.8 -11.4 31.4 43.6 118.6 53 49 A V T <45S+ 0 0 93 -3,-2.1 -2,-0.2 2,-0.4 3,-0.1 0.690 123.7 13.7-122.8 -43.9 27.7 43.5 119.5 54 50 A H T <5S- 0 0 52 -4,-2.9 2,-0.3 1,-0.3 -3,-0.2 0.500 130.7 -8.7-113.8 -9.3 25.7 45.6 117.0 55 51 A F B < -f 51 0C 8 -5,-0.8 -3,-2.8 4,-0.0 -2,-0.4 -0.976 62.0-116.8-173.1 171.8 28.3 46.0 114.2 56 52 A L > - 0 0 85 -2,-0.3 3,-2.3 -5,-0.2 -5,-0.0 -0.904 30.6-115.5-122.8 152.9 31.9 45.5 113.3 57 53 A R T 3 S+ 0 0 74 -2,-0.3 -1,-0.1 1,-0.3 -6,-0.0 0.736 115.2 65.9 -58.5 -20.3 34.5 48.1 112.4 58 54 A S T 3 S+ 0 0 103 2,-0.1 -1,-0.3 3,-0.0 2,-0.1 0.620 78.7 103.1 -77.5 -13.8 34.5 46.5 109.0 59 55 A Y S < S- 0 0 41 -3,-2.3 5,-0.1 1,-0.1 -4,-0.0 -0.424 93.2 -90.4 -68.7 145.1 30.9 47.5 108.3 60 56 A I >> - 0 0 104 1,-0.1 4,-1.2 -2,-0.1 3,-0.6 -0.382 37.6-140.8 -57.3 119.8 30.5 50.5 105.9 61 57 A P H 3> S+ 0 0 7 0, 0.0 4,-2.2 0, 0.0 3,-0.5 0.884 95.5 56.3 -53.3 -48.6 30.5 53.6 108.3 62 58 A E H 3> S+ 0 0 33 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.859 106.7 52.7 -56.0 -33.9 27.8 55.7 106.5 63 59 A A H <> S+ 0 0 19 -3,-0.6 4,-2.4 1,-0.2 -1,-0.3 0.862 107.5 51.1 -69.7 -34.0 25.4 52.7 107.0 64 60 A V H X S+ 0 0 8 -4,-1.2 4,-2.5 -3,-0.5 -2,-0.2 0.861 109.9 50.1 -69.7 -35.5 26.2 52.6 110.7 65 61 A G H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.945 111.0 48.8 -66.4 -46.6 25.5 56.3 111.0 66 62 A W H X S+ 0 0 9 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.921 113.3 47.0 -56.5 -49.1 22.2 55.9 109.2 67 63 A K H X S+ 0 0 10 -4,-2.4 4,-2.8 123,-0.2 5,-0.3 0.898 105.9 59.0 -62.0 -42.6 21.2 52.9 111.4 68 64 A A H X S+ 0 0 2 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.952 114.6 35.9 -51.7 -55.5 22.2 54.8 114.6 69 65 A I H >X S+ 0 0 4 -4,-2.0 4,-2.2 1,-0.2 3,-0.5 0.938 115.5 55.9 -64.8 -47.7 19.7 57.6 113.8 70 66 A S H 3X S+ 0 0 2 -4,-2.9 4,-2.5 -5,-0.2 -2,-0.2 0.889 101.9 55.7 -52.1 -47.8 17.1 55.2 112.3 71 67 A V H 3X S+ 0 0 6 -4,-2.8 4,-1.0 1,-0.2 -1,-0.2 0.849 111.4 43.7 -57.2 -38.0 16.9 53.0 115.4 72 68 A N H <>S+ 0 0 0 -4,-1.8 5,-2.3 1,-0.2 3,-0.5 0.925 112.2 48.2 -64.4 -45.9 9.8 57.9 118.6 77 73 A I H ><5S+ 0 0 1 -4,-3.2 3,-2.2 1,-0.2 -1,-0.2 0.901 105.8 59.4 -59.9 -44.1 7.6 57.0 115.6 78 74 A A H 3<5S+ 0 0 0 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.811 104.2 50.3 -56.9 -32.5 6.3 54.0 117.4 79 75 A N T <<5S- 0 0 0 -4,-1.1 65,-2.2 -3,-0.5 -1,-0.3 0.221 127.0 -98.6 -92.2 15.4 4.9 56.2 120.2 80 76 A G T < 5S+ 0 0 0 -3,-2.2 62,-0.4 1,-0.2 61,-0.4 0.757 83.1 122.0 77.3 28.0 3.2 58.5 117.6 81 77 A G < - 0 0 0 -5,-2.3 -1,-0.2 -8,-0.1 59,-0.2 -0.793 56.5-127.6-124.3 165.4 5.8 61.2 117.5 82 78 A L E -D 139 0B 85 57,-2.5 57,-1.9 -2,-0.3 -39,-0.2 -0.908 32.7-112.3-110.7 136.5 8.1 63.0 115.0 83 79 A P E +D 138 0B 3 0, 0.0 55,-0.3 0, 0.0 3,-0.1 -0.397 40.5 162.5 -68.1 138.1 11.9 63.3 115.6 84 80 A K E + 0 0 78 53,-2.5 34,-1.8 1,-0.4 2,-0.3 0.694 55.8 7.8-119.0 -67.6 13.3 66.8 116.3 85 81 A W E -De 137 118B 23 52,-1.8 52,-3.6 32,-0.2 -1,-0.4 -0.915 56.8-172.0-127.5 152.4 16.7 67.0 117.8 86 82 A A E -De 136 119B 1 32,-2.2 34,-2.2 -2,-0.3 35,-0.9 -0.986 11.2-157.8-143.7 152.2 19.5 64.5 118.6 87 83 A L E -De 135 121B 2 48,-2.5 48,-2.6 -2,-0.3 2,-0.5 -0.947 13.5-149.4-124.0 146.2 22.8 64.2 120.4 88 84 A I E -De 134 122B 0 33,-1.9 35,-2.0 -2,-0.4 2,-0.6 -0.957 4.3-162.9-125.2 117.8 25.5 61.6 119.7 89 85 A S E -De 133 123B 0 44,-3.6 44,-3.0 -2,-0.5 2,-0.4 -0.867 15.5-166.2 -97.8 120.9 27.8 60.3 122.4 90 86 A L E -De 132 124B 3 33,-2.6 35,-2.1 -2,-0.6 2,-0.6 -0.933 18.6-164.5-117.1 130.0 30.9 58.5 121.0 91 87 A N E +De 131 125B 7 40,-2.8 40,-2.2 -2,-0.4 35,-0.2 -0.947 29.9 177.5-103.1 119.7 33.4 56.3 122.7 92 88 A L E - e 0 126B 3 33,-3.1 35,-1.7 -2,-0.6 2,-0.2 -0.970 31.0-127.2-134.2 144.1 36.4 56.0 120.3 93 89 A P > - 0 0 2 0, 0.0 3,-1.5 0, 0.0 220,-0.3 -0.616 25.7-127.1 -82.8 144.8 39.8 54.4 120.1 94 90 A E T 3 S+ 0 0 96 1,-0.3 220,-2.5 -2,-0.2 221,-0.3 0.731 107.0 62.2 -63.2 -20.5 42.7 56.8 119.3 95 91 A D T 3 S+ 0 0 82 218,-0.2 -1,-0.3 217,-0.2 3,-0.1 0.612 77.1 111.4 -81.9 -11.9 43.8 54.4 116.5 96 92 A L S < S- 0 0 0 -3,-1.5 217,-2.2 1,-0.1 2,-0.2 -0.294 77.4-103.0 -64.1 146.4 40.5 54.7 114.5 97 93 A E B >> -G 312 0D 58 215,-0.2 4,-1.2 1,-0.1 3,-1.1 -0.469 17.2-134.5 -71.9 138.4 40.7 56.5 111.1 98 94 A V H 3> S+ 0 0 14 213,-2.8 4,-2.0 1,-0.3 3,-0.2 0.890 106.2 60.1 -58.4 -38.6 39.5 60.0 111.0 99 95 A S H 3> S+ 0 0 59 212,-0.5 4,-2.5 1,-0.2 -1,-0.3 0.746 96.9 60.8 -63.3 -23.8 37.6 59.2 107.7 100 96 A Y H <> S+ 0 0 18 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.959 107.5 43.1 -66.6 -50.2 35.6 56.5 109.6 101 97 A V H X S+ 0 0 3 -4,-1.2 4,-2.1 -3,-0.2 -2,-0.2 0.862 114.9 51.3 -62.6 -36.1 34.2 59.1 111.9 102 98 A E H X S+ 0 0 71 -4,-2.0 4,-1.1 2,-0.2 -1,-0.2 0.915 110.9 46.1 -68.6 -42.7 33.6 61.5 109.0 103 99 A R H X S+ 0 0 101 -4,-2.5 4,-1.9 2,-0.2 3,-0.2 0.879 109.2 56.4 -67.9 -36.7 31.8 58.9 106.9 104 100 A F H X S+ 0 0 4 -4,-2.2 4,-2.1 1,-0.2 3,-0.4 0.956 108.3 47.4 -58.4 -50.8 29.7 57.9 109.9 105 101 A Y H X S+ 0 0 8 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.723 105.2 59.6 -66.3 -20.0 28.5 61.5 110.3 106 102 A I H X S+ 0 0 56 -4,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.904 107.9 45.7 -72.3 -39.4 27.7 61.7 106.6 107 103 A G H X S+ 0 0 0 -4,-1.9 4,-2.6 -3,-0.4 -2,-0.2 0.885 112.4 51.1 -66.7 -40.4 25.3 58.8 107.1 108 104 A V H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 5,-0.2 0.943 110.4 49.1 -59.4 -49.7 23.9 60.5 110.2 109 105 A K H X S+ 0 0 49 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.890 110.8 51.6 -57.6 -41.6 23.5 63.7 108.1 110 106 A R H X S+ 0 0 103 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.939 112.5 43.8 -61.7 -50.4 21.7 61.7 105.4 111 107 A A H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.904 111.8 53.0 -64.8 -41.8 19.3 60.1 107.9 112 108 A C H X>S+ 0 0 9 -4,-3.0 5,-2.0 1,-0.2 4,-0.9 0.935 109.0 50.4 -60.0 -42.8 18.6 63.3 109.7 113 109 A E H <5S+ 0 0 119 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.878 113.2 47.3 -60.6 -38.5 17.8 64.9 106.3 114 110 A F H <5S+ 0 0 104 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.910 118.1 37.4 -70.5 -46.3 15.4 62.0 105.6 115 111 A Y H <5S- 0 0 3 -4,-3.0 -1,-0.2 -5,-0.1 -2,-0.2 0.437 110.1-121.7 -86.8 0.2 13.6 61.9 108.9 116 112 A K T <5S+ 0 0 178 -4,-0.9 2,-0.2 -5,-0.3 -3,-0.2 0.948 71.9 113.3 58.8 53.7 13.7 65.7 109.1 117 113 A C < - 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0 0 6 0, 0.0 2,-0.6 0, 0.0 -122,-0.1 -0.352 21.5-137.6 -65.2 146.6 30.8 67.9 143.0 499 189 B T - 0 0 72 72,-0.2 2,-0.1 -5,-0.1 -126,-0.0 -0.932 14.8-128.8-110.6 119.2 27.8 70.2 143.4 500 190 B A - 0 0 2 -2,-0.6 2,-2.9 1,-0.1 3,-0.2 -0.423 25.3-115.2 -64.8 135.5 26.6 72.0 140.3 501 191 B R > + 0 0 28 71,-0.5 3,-2.6 1,-0.2 4,-0.2 -0.200 56.9 151.9 -70.8 52.9 26.3 75.8 140.8 502 192 B I G > + 0 0 41 -2,-2.9 3,-0.8 1,-0.3 4,-0.3 0.645 63.8 73.1 -57.4 -14.6 22.5 75.7 140.3 503 193 B D G 3 S+ 0 0 84 -3,-0.2 -1,-0.3 1,-0.2 4,-0.2 0.502 90.9 56.4 -80.4 -3.7 22.6 78.8 142.7 504 194 B Y G <> S+ 0 0 0 -3,-2.6 4,-3.0 2,-0.1 5,-0.3 0.426 74.7 102.1-105.2 -3.3 24.0 80.9 139.9 505 195 B V H <> S+ 0 0 8 -3,-0.8 4,-3.2 -4,-0.2 5,-0.3 0.933 83.3 43.8 -47.5 -62.4 21.3 80.3 137.2 506 196 B K H > S+ 0 0 150 -4,-0.3 4,-2.3 1,-0.2 5,-0.3 0.923 115.7 49.3 -52.6 -47.7 19.4 83.6 137.7 507 197 B H H > S+ 0 0 10 -4,-0.2 4,-2.7 2,-0.2 5,-0.3 0.942 115.1 42.9 -58.0 -50.3 22.6 85.6 137.8 508 198 B I H X S+ 0 0 0 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.948 114.0 51.2 -61.2 -49.4 24.0 83.9 134.6 509 199 B Q H < S+ 0 0 45 -4,-3.2 -1,-0.2 -5,-0.3 -2,-0.2 0.846 120.5 33.6 -57.0 -37.8 20.7 84.1 132.7 510 200 B K H < S+ 0 0 112 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.801 131.5 17.9 -94.2 -29.1 20.3 87.8 133.4 511 201 B Y H < S+ 0 0 108 -4,-2.7 2,-0.4 -5,-0.3 -3,-0.2 0.346 88.9 104.6-129.7 11.0 23.8 89.4 133.5 512 202 B A < - 0 0 0 -4,-1.7 66,-0.2 -5,-0.3 3,-0.1 -0.763 37.3-173.3 -98.3 141.2 26.4 87.2 131.8 513 203 B N S S+ 0 0 11 64,-3.1 -59,-0.5 1,-0.4 2,-0.3 0.824 83.1 13.0 -92.4 -41.3 27.8 88.0 128.4 514 204 B A E S+U 577 0H 0 63,-1.1 63,-2.1 -60,-0.2 -1,-0.4 -0.989 76.0 173.2-135.3 141.4 29.8 84.7 128.2 515 205 B S E +U 576 0H 0 -64,-2.3 2,-0.3 -2,-0.3 61,-0.2 -0.992 10.5 141.9-155.4 145.4 29.5 81.7 130.4 516 206 B M E -U 575 0H 0 59,-1.2 59,-3.2 -2,-0.3 2,-0.3 -0.964 42.8-101.9-167.7 165.1 30.8 78.1 130.9 517 207 B D E -U 574 0H 2 -2,-0.3 2,-1.1 57,-0.2 57,-0.3 -0.712 33.6-113.7-100.0 153.7 31.8 75.7 133.7 518 208 B I E +U 573 0H 0 55,-3.4 54,-2.5 -2,-0.3 53,-0.5 -0.751 56.8 142.0 -88.4 100.1 35.4 74.9 134.5 519 209 B S S S+ 0 0 30 -2,-1.1 51,-3.3 2,-0.3 -1,-0.2 0.810 72.3 31.7-106.0 -45.5 35.8 71.2 133.6 520 210 B D S S- 0 0 86 1,-0.4 2,-0.2 49,-0.2 4,-0.2 0.527 126.4 -73.6 -93.1 -7.8 39.3 70.7 132.2 521 211 B G > - 0 0 0 1,-0.1 4,-2.1 2,-0.1 -1,-0.4 -0.510 46.8 -84.1 130.2 160.7 40.9 73.4 134.2 522 212 B L H > S+ 0 0 1 46,-0.3 4,-2.4 43,-0.3 5,-0.2 0.969 122.5 40.8 -64.2 -57.4 40.9 77.2 134.3 523 213 B V H > S+ 0 0 26 43,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.952 118.2 47.8 -56.8 -52.2 43.6 78.0 131.7 524 214 B A H > S+ 0 0 38 42,-0.4 4,-1.1 1,-0.2 -1,-0.2 0.899 117.9 40.4 -56.3 -46.1 42.4 75.3 129.3 525 215 B D H X S+ 0 0 6 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.762 107.7 61.8 -78.1 -22.8 38.8 76.3 129.6 526 216 B A H X S+ 0 0 0 -4,-2.4 4,-2.9 -5,-0.2 -1,-0.2 0.893 101.1 55.7 -66.5 -38.1 39.6 80.0 129.5 527 217 B N H X S+ 0 0 64 -4,-1.8 4,-2.7 2,-0.2 5,-0.5 0.915 102.7 52.6 -59.6 -47.6 41.1 79.5 126.0 528 218 B H H X S+ 0 0 40 -4,-1.1 4,-1.2 1,-0.2 -1,-0.2 0.899 114.5 45.0 -56.2 -38.2 37.9 78.0 124.7 529 219 B L H X S+ 0 0 0 -4,-1.4 4,-1.2 2,-0.2 -2,-0.2 0.900 112.5 51.3 -71.5 -42.3 36.1 81.1 126.0 530 220 B A H X>S+ 0 0 0 -4,-2.9 5,-2.5 1,-0.2 4,-1.4 0.931 117.1 35.5 -61.8 -52.9 38.8 83.5 124.6 531 221 B Q H <5S+ 0 0 157 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.760 113.7 58.8 -76.4 -24.6 38.9 82.3 121.0 532 222 B R H <5S+ 0 0 63 -4,-1.2 -1,-0.2 -5,-0.5 -2,-0.2 0.768 115.1 37.0 -74.5 -23.2 35.2 81.5 121.0 533 223 B S H <5S- 0 0 22 -4,-1.2 -2,-0.2 -3,-0.2 -1,-0.2 0.649 110.1-120.9 -99.4 -19.9 34.6 85.2 121.8 534 224 B G T <5S+ 0 0 58 -4,-1.4 64,-0.4 1,-0.3 2,-0.3 0.912 76.5 99.2 78.9 44.8 37.4 86.6 119.7 535 225 B V S - 0 0 70 52,-2.6 3,-3.3 -2,-0.4 4,-0.4 -0.862 10.6-153.4-105.6 101.8 46.0 87.5 137.8 541 231 B S G > S+ 0 0 15 -2,-0.8 3,-1.4 1,-0.3 -1,-0.1 0.748 92.3 65.1 -41.3 -35.9 47.0 84.3 139.6 542 232 B E G 3 S+ 0 0 152 1,-0.3 -1,-0.3 -3,-0.1 50,-0.0 0.545 98.4 54.4 -70.0 -6.4 47.1 86.1 143.0 543 233 B K G < S+ 0 0 98 -3,-3.3 -1,-0.3 49,-0.2 -2,-0.2 0.431 78.8 122.1-104.9 -2.3 43.3 86.7 142.7 544 234 B L S < S- 0 0 10 -3,-1.4 2,-0.4 -4,-0.4 22,-0.1 -0.424 70.9-113.5 -64.1 128.3 42.5 83.0 142.2 545 235 B P - 0 0 15 0, 0.0 -78,-2.6 0, 0.0 2,-0.4 -0.512 38.6-174.6 -69.1 117.8 40.1 81.7 144.9 546 236 B L - 0 0 50 -2,-0.4 2,-0.2 -80,-0.2 -78,-0.1 -0.902 15.7-136.7-115.6 143.7 41.8 79.1 147.1 547 237 B S > - 0 0 7 -2,-0.4 4,-2.4 -80,-0.3 5,-0.3 -0.585 20.8-120.9 -93.4 159.3 40.2 77.1 149.9 548 238 B N H > S+ 0 0 109 1,-0.2 4,-2.9 -2,-0.2 5,-0.2 0.948 114.4 52.9 -63.9 -46.2 41.7 76.5 153.3 549 239 B E H > S+ 0 0 50 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.848 110.3 48.1 -58.5 -35.8 41.7 72.7 152.7 550 240 B L H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.970 113.9 43.7 -68.7 -53.8 43.5 73.1 149.4 551 241 B K H X S+ 0 0 107 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.884 114.8 54.4 -55.6 -36.1 46.2 75.5 150.8 552 242 B M H X S+ 0 0 88 -4,-2.9 4,-2.0 -5,-0.3 -1,-0.2 0.930 108.5 46.8 -61.8 -48.8 46.2 73.0 153.7 553 243 B Y H X S+ 0 0 6 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.904 110.6 52.3 -61.4 -44.6 46.9 70.1 151.3 554 244 B C H X>S+ 0 0 3 -4,-2.8 5,-3.3 2,-0.2 4,-0.5 0.861 110.1 47.0 -62.6 -39.4 49.6 71.9 149.4 555 245 B E H ><5S+ 0 0 168 -4,-1.9 3,-0.6 3,-0.2 -1,-0.2 0.929 112.4 50.2 -69.3 -44.4 51.6 72.7 152.5 556 246 B K H 3<5S+ 0 0 89 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.824 124.2 29.3 -63.2 -33.2 51.3 69.2 153.9 557 247 B Y H 3<5S- 0 0 67 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.268 112.9-111.4-111.6 11.6 52.5 67.7 150.6 558 248 B G T <<5 + 0 0 64 -3,-0.6 2,-0.3 -4,-0.5 -3,-0.2 0.974 63.8 148.8 58.7 61.3 54.7 70.5 149.4 559 249 B K < - 0 0 88 -5,-3.3 -1,-0.2 -8,-0.1 3,-0.1 -0.793 53.8-113.9-122.5 165.9 52.7 71.7 146.5 560 250 B N >> - 0 0 93 -2,-0.3 4,-1.3 1,-0.1 3,-1.1 -0.841 21.0-162.6-101.3 98.6 52.0 75.0 144.7 561 251 B P H 3> S+ 0 0 33 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.703 87.1 64.8 -52.9 -21.8 48.3 75.8 145.2 562 252 B I H 3> S+ 0 0 51 2,-0.2 4,-1.3 1,-0.2 3,-0.2 0.916 98.5 50.4 -70.0 -43.5 48.5 78.2 142.3 563 253 B E H <> S+ 0 0 96 -3,-1.1 4,-3.1 1,-0.2 5,-0.4 0.887 108.4 54.5 -61.5 -37.3 49.2 75.5 139.8 564 254 B Y H X S+ 0 0 1 -4,-1.3 4,-1.4 1,-0.2 -1,-0.2 0.847 107.0 49.7 -64.8 -34.9 46.2 73.6 141.1 565 255 B A H < S+ 0 0 1 -4,-1.3 -43,-0.3 -3,-0.2 -1,-0.2 0.742 118.5 39.6 -75.9 -24.0 43.9 76.6 140.6 566 256 B L H < S+ 0 0 15 -4,-1.3 -43,-2.2 -3,-0.2 -42,-0.4 0.861 132.9 18.6 -92.0 -42.1 45.1 77.1 137.0 567 257 B F H < S+ 0 0 111 -4,-3.1 2,-0.3 -46,-0.2 -3,-0.2 0.450 90.8 114.7-111.7 -3.6 45.4 73.5 135.8 568 258 B G < - 0 0 1 -4,-1.4 -46,-0.3 -5,-0.4 3,-0.3 -0.520 52.1-154.2 -71.7 132.5 43.3 71.5 138.2 569 259 B G + 0 0 22 -2,-0.3 -49,-0.2 1,-0.2 -98,-0.1 -0.374 57.7 38.6-102.2-178.5 40.3 69.9 136.6 570 260 B E + 0 0 35 -51,-3.3 -51,-0.2 -2,-0.1 -1,-0.2 0.712 66.4 125.4 52.1 33.0 36.8 68.7 137.4 571 261 B D - 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