==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-MAR-07 2EKC . COMPND 2 MOLECULE: TRYPTOPHAN SYNTHASE ALPHA CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR Y.ASADA,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INI . 510 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23291.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 218 42.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.4 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 0 0 0 2 4 0 4 1 4 6 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 5 5 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 . 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 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 1 A M 0 0 136 0, 0.0 5,-0.1 0, 0.0 171,-0.0 0.000 360.0 360.0 360.0-102.1 33.0 12.0 27.7 2 2 A G > - 0 0 14 122,-0.1 4,-2.5 3,-0.1 5,-0.2 0.512 360.0 -37.3 -76.5-141.1 31.7 9.2 30.0 3 3 A R H > S+ 0 0 73 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.790 131.8 57.4 -56.7 -33.3 31.7 5.5 29.7 4 4 A I H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.969 110.7 40.6 -65.2 -53.7 30.9 5.5 26.0 5 5 A S H > S+ 0 0 31 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.916 115.6 52.1 -61.1 -43.2 34.0 7.6 25.0 6 6 A D H X S+ 0 0 104 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.925 109.6 50.4 -58.9 -44.7 36.1 5.6 27.5 7 7 A K H X S+ 0 0 17 -4,-2.4 4,-3.0 1,-0.2 -1,-0.2 0.918 110.7 46.7 -61.3 -46.6 35.0 2.3 26.0 8 8 A F H X S+ 0 0 23 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.858 112.0 51.4 -65.8 -33.5 35.7 3.3 22.4 9 9 A T H X S+ 0 0 84 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.910 112.1 48.0 -67.8 -39.4 39.1 4.6 23.4 10 10 A E H X S+ 0 0 85 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.941 111.1 49.1 -64.5 -48.4 39.7 1.3 25.1 11 11 A L H X>S+ 0 0 2 -4,-3.0 5,-2.6 1,-0.2 4,-0.6 0.897 107.5 55.7 -59.8 -40.7 38.6 -0.8 22.1 12 12 A K H ><5S+ 0 0 153 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.913 107.3 48.7 -59.1 -42.9 40.8 1.2 19.8 13 13 A E H 3<5S+ 0 0 165 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.810 113.2 47.8 -67.8 -27.3 43.8 0.4 21.9 14 14 A K H 3<5S- 0 0 109 -4,-1.5 240,-0.3 -3,-0.2 -1,-0.3 0.469 113.7-121.4 -89.0 -3.8 42.8 -3.2 21.8 15 15 A R T <<5 + 0 0 174 -3,-1.0 239,-1.7 -4,-0.6 2,-0.3 0.916 68.4 131.8 62.8 46.1 42.2 -3.0 18.1 16 16 A E B < -A 253 0A 24 -5,-2.6 2,-0.3 237,-0.2 -1,-0.2 -0.875 54.8-133.4-127.8 158.9 38.6 -4.1 18.4 17 17 A K - 0 0 51 235,-2.5 205,-0.3 -2,-0.3 2,-0.2 -0.788 39.9-101.7-104.6 153.4 35.2 -2.9 17.2 18 18 A A E -b 222 0B 0 203,-2.7 205,-2.4 -2,-0.3 2,-0.6 -0.503 21.0-148.3 -81.1 143.8 32.4 -2.7 19.7 19 19 A L E -b 223 0B 0 25,-0.3 27,-2.2 203,-0.2 28,-1.8 -0.963 13.1-163.5-109.0 118.1 29.6 -5.3 20.0 20 20 A V E -bc 224 47B 0 203,-3.1 205,-2.8 -2,-0.6 2,-0.4 -0.927 7.3-160.5-104.8 116.1 26.4 -3.6 21.1 21 21 A S E -bc 225 48B 0 26,-1.9 28,-3.1 -2,-0.6 2,-0.5 -0.849 2.6-160.0-103.8 133.9 23.9 -6.2 22.5 22 22 A Y E + c 0 49B 19 203,-2.5 2,-0.3 -2,-0.4 208,-0.3 -0.946 18.6 160.9-117.2 121.5 20.2 -5.4 22.7 23 23 A L E - c 0 50B 5 26,-1.7 28,-2.6 -2,-0.5 2,-0.5 -0.938 34.3-119.0-134.0 156.8 17.8 -7.4 25.0 24 24 A M E > - c 0 51B 4 -2,-0.3 3,-1.5 3,-0.2 2,-0.3 -0.846 24.1-122.4-102.8 130.5 14.4 -6.6 26.4 25 25 A V T 3 S+ 0 0 0 26,-1.8 5,-0.1 -2,-0.5 51,-0.1 -0.527 98.0 18.5 -69.3 127.3 13.7 -6.3 30.2 26 26 A G T 3 S+ 0 0 0 3,-0.4 4,-0.4 4,-0.3 -1,-0.2 0.458 89.7 154.8 94.4 0.4 11.0 -8.9 31.1 27 27 A Y S < S- 0 0 4 -3,-1.5 -1,-0.2 1,-0.3 -3,-0.2 -0.952 82.0 -7.2-116.2 127.2 11.2 -11.1 28.1 28 28 A P S S- 0 0 23 0, 0.0 -1,-0.3 0, 0.0 2,-0.3 -0.994 146.5 -37.1 -74.3 -10.8 10.4 -14.0 28.3 29 29 A D > - 0 0 41 1,-0.1 4,-2.6 45,-0.0 -3,-0.4 -0.939 63.6 -96.0-164.3 160.8 10.1 -13.0 32.0 30 30 A Y H > S+ 0 0 65 -4,-0.4 4,-2.3 -2,-0.3 -4,-0.3 0.938 120.2 47.5 -51.8 -56.1 12.2 -10.8 34.3 31 31 A E H > S+ 0 0 124 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.918 114.5 45.7 -52.8 -51.4 14.3 -13.6 35.8 32 32 A T H > S+ 0 0 9 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.902 111.8 52.1 -61.2 -41.9 15.2 -15.1 32.4 33 33 A S H X S+ 0 0 2 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.870 107.3 53.0 -64.0 -35.4 15.9 -11.7 30.9 34 34 A L H X S+ 0 0 29 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.915 109.1 48.4 -66.5 -40.8 18.3 -10.9 33.8 35 35 A K H X S+ 0 0 106 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.915 111.4 51.5 -64.1 -40.8 20.2 -14.1 33.2 36 36 A A H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.931 108.8 49.9 -59.9 -49.4 20.4 -13.2 29.5 37 37 A F H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.924 111.8 48.1 -56.1 -46.8 21.7 -9.8 30.2 38 38 A K H X S+ 0 0 77 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.894 110.2 53.4 -62.4 -39.0 24.4 -11.2 32.5 39 39 A E H X S+ 0 0 46 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.919 108.5 46.6 -64.2 -46.3 25.3 -13.8 29.8 40 40 A V H <>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 -1,-0.2 0.840 113.7 50.2 -68.0 -29.6 25.9 -11.4 27.0 41 41 A L H ><5S+ 0 0 12 -4,-1.7 3,-1.2 -5,-0.2 -2,-0.2 0.912 109.4 50.4 -72.4 -41.7 28.0 -9.2 29.3 42 42 A K H 3<5S+ 0 0 153 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.768 109.0 54.7 -66.8 -25.6 30.1 -12.1 30.5 43 43 A N T 3<5S- 0 0 27 -4,-1.4 -1,-0.2 -5,-0.2 206,-0.2 0.242 130.9 -72.0 -97.5 14.8 30.8 -13.1 26.9 44 44 A G T < 5 + 0 0 23 -3,-1.2 -25,-0.3 1,-0.3 -3,-0.2 0.539 68.7 156.6 116.9 2.2 32.1 -9.9 25.4 45 45 A T < - 0 0 4 -5,-1.9 -1,-0.3 1,-0.2 -25,-0.2 -0.447 17.8-172.5 -64.2 130.1 29.4 -7.3 25.0 46 46 A D S S+ 0 0 15 -27,-2.2 2,-0.4 1,-0.3 -26,-0.2 0.781 71.1 22.7 -93.8 -33.5 31.0 -3.8 25.0 47 47 A I E S-c 20 0B 0 -28,-1.8 -26,-1.9 48,-0.2 2,-0.4 -0.998 74.3-145.8-138.4 131.2 27.9 -1.6 25.1 48 48 A L E -cd 21 97B 0 48,-2.6 50,-3.3 -2,-0.4 2,-0.6 -0.816 3.5-159.0-103.5 135.4 24.5 -2.7 26.4 49 49 A E E -cd 22 98B 12 -28,-3.1 -26,-1.7 -2,-0.4 2,-0.6 -0.964 14.0-155.3-110.2 119.2 21.1 -1.6 25.0 50 50 A I E -cd 23 99B 0 48,-2.9 50,-3.0 -2,-0.6 2,-0.4 -0.856 11.2-137.1 -99.9 115.0 18.4 -2.0 27.6 51 51 A G E -cd 24 100B 0 -28,-2.6 -26,-1.8 -2,-0.6 50,-0.1 -0.581 9.0-157.8 -78.3 126.1 14.9 -2.4 26.2 52 52 A F - 0 0 11 48,-2.1 50,-0.3 -2,-0.4 26,-0.1 -0.887 30.1-118.7-102.3 103.9 12.1 -0.5 27.9 53 53 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 15,-0.1 -0.132 36.1-171.1 -46.2 129.6 8.8 -2.3 27.0 54 54 A F - 0 0 22 11,-0.1 18,-0.1 1,-0.1 17,-0.1 -0.961 29.7-133.1-130.2 146.2 6.4 -0.1 25.1 55 55 A S S S+ 0 0 94 -2,-0.3 -1,-0.1 1,-0.2 14,-0.0 0.635 103.2 31.9 -71.6 -15.8 2.7 -0.5 24.1 56 56 A D + 0 0 98 12,-0.0 2,-2.3 13,-0.0 -1,-0.2 -0.399 66.4 172.5-143.8 64.7 3.2 0.7 20.5 57 57 A P > + 0 0 13 0, 0.0 3,-1.7 0, 0.0 11,-0.1 -0.350 11.7 159.8 -72.1 60.8 6.7 -0.3 19.3 58 58 A V T 3 + 0 0 96 -2,-2.3 7,-0.0 1,-0.3 0, 0.0 0.651 68.9 56.4 -60.9 -17.6 6.2 0.8 15.7 59 59 A A T 3 S+ 0 0 57 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.519 92.3 86.3 -94.2 -5.2 10.0 1.1 15.0 60 60 A D S < S- 0 0 29 -3,-1.7 0, 0.0 1,-0.1 0, 0.0 -0.650 77.7-116.4 -97.4 153.2 10.8 -2.5 16.1 61 61 A G > - 0 0 39 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.212 43.1 -86.9 -75.5 174.3 10.8 -5.6 13.9 62 62 A P H > S+ 0 0 34 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.864 124.8 50.9 -49.2 -48.7 8.4 -8.6 14.6 63 63 A T H > S+ 0 0 15 1,-0.2 4,-1.5 2,-0.2 3,-0.1 0.924 113.8 43.0 -59.7 -47.9 10.7 -10.4 17.0 64 64 A I H > S+ 0 0 10 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.841 108.4 59.5 -69.7 -33.2 11.3 -7.4 19.2 65 65 A Q H X S+ 0 0 76 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.873 103.8 52.3 -62.5 -34.6 7.6 -6.4 19.1 66 66 A V H X S+ 0 0 8 -4,-1.6 4,-2.8 1,-0.2 5,-0.3 0.931 106.9 52.4 -65.4 -43.4 6.8 -9.8 20.6 67 67 A A H X S+ 0 0 0 -4,-1.5 4,-2.4 1,-0.2 5,-0.2 0.901 108.7 51.5 -58.2 -41.6 9.3 -9.0 23.4 68 68 A H H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.968 112.8 44.0 -58.2 -55.5 7.6 -5.7 24.0 69 69 A E H X S+ 0 0 91 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.914 115.2 46.6 -56.8 -51.1 4.1 -7.3 24.3 70 70 A V H X S+ 0 0 8 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.944 112.2 50.7 -60.2 -49.5 5.1 -10.2 26.5 71 71 A A H <>S+ 0 0 0 -4,-2.4 5,-2.2 -5,-0.3 4,-0.3 0.895 110.5 49.9 -56.5 -41.7 7.2 -8.0 28.8 72 72 A L H ><5S+ 0 0 65 -4,-2.3 3,-1.2 1,-0.2 -1,-0.2 0.883 109.0 51.2 -66.2 -37.2 4.2 -5.7 29.2 73 73 A K H 3<5S+ 0 0 102 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.753 104.4 58.0 -71.5 -21.8 1.9 -8.6 30.0 74 74 A N T 3<5S- 0 0 83 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.529 122.5-111.9 -81.1 -5.7 4.4 -9.7 32.6 75 75 A G T < 5 + 0 0 43 -3,-1.2 2,-0.3 -4,-0.3 -3,-0.2 0.719 51.3 174.4 85.0 22.5 3.9 -6.2 34.2 76 76 A I < - 0 0 18 -5,-2.2 -1,-0.2 -51,-0.1 2,-0.2 -0.476 8.4-173.1 -68.0 127.5 7.3 -4.8 33.5 77 77 A R >> - 0 0 135 -2,-0.3 4,-1.9 1,-0.1 3,-0.5 -0.663 42.4-101.4-114.6 170.6 7.5 -1.1 34.5 78 78 A F H 3> S+ 0 0 6 1,-0.3 4,-2.2 -2,-0.2 5,-0.2 0.884 124.3 58.8 -58.9 -37.2 10.0 1.7 34.0 79 79 A E H 3> S+ 0 0 110 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.856 104.6 48.7 -60.8 -36.1 10.9 1.0 37.7 80 80 A D H <> S+ 0 0 35 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.866 108.1 55.1 -72.2 -35.9 11.7 -2.6 36.9 81 81 A V H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.925 110.9 43.6 -61.8 -45.7 13.9 -1.5 33.9 82 82 A L H X S+ 0 0 7 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.798 108.4 58.2 -71.8 -28.7 16.0 0.7 36.1 83 83 A E H X S+ 0 0 87 -4,-1.5 4,-2.4 -5,-0.2 -1,-0.2 0.906 108.0 47.6 -65.5 -40.2 16.2 -1.9 38.9 84 84 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.894 111.3 50.6 -66.7 -40.8 17.8 -4.2 36.3 85 85 A S H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.948 111.6 47.6 -61.6 -48.7 20.2 -1.5 35.2 86 86 A E H X S+ 0 0 65 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.913 111.6 51.2 -59.5 -42.6 21.2 -0.8 38.8 87 87 A T H X S+ 0 0 29 -4,-2.4 4,-0.7 1,-0.2 3,-0.2 0.922 114.6 41.8 -61.1 -45.2 21.7 -4.5 39.4 88 88 A L H >X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 3,-0.6 0.851 106.2 63.9 -71.5 -35.1 23.9 -4.9 36.3 89 89 A R H 3< S+ 0 0 27 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.851 98.4 55.5 -57.5 -36.0 25.8 -1.7 37.0 90 90 A K H 3< S+ 0 0 140 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.843 114.3 39.1 -67.5 -32.2 27.2 -3.1 40.2 91 91 A E H << S+ 0 0 90 -4,-0.7 -2,-0.2 -3,-0.6 -1,-0.2 0.742 124.7 36.4 -89.3 -26.5 28.7 -6.2 38.4 92 92 A F >< + 0 0 45 -4,-2.3 3,-0.8 1,-0.1 -1,-0.2 -0.662 68.5 174.4-129.9 76.1 29.9 -4.4 35.3 93 93 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.757 76.7 35.1 -50.8 -38.1 31.2 -0.9 36.4 94 94 A D T 3 S+ 0 0 118 2,-0.1 -87,-0.1 -88,-0.0 -5,-0.1 0.488 83.6 110.0-105.1 -2.5 32.6 0.3 33.1 95 95 A I S < S- 0 0 23 -3,-0.8 -48,-0.2 -6,-0.1 -91,-0.1 -0.612 72.7-119.9 -75.9 121.5 30.2 -1.1 30.4 96 96 A P - 0 0 0 0, 0.0 -48,-2.6 0, 0.0 2,-0.5 -0.391 24.7-151.5 -62.1 134.3 28.2 1.7 28.9 97 97 A F E -d 48 0B 0 25,-0.3 27,-2.7 -50,-0.2 28,-1.4 -0.947 9.4-168.3-111.5 123.6 24.4 1.3 29.3 98 98 A L E -de 49 125B 1 -50,-3.3 -48,-2.9 -2,-0.5 2,-0.5 -0.951 14.8-141.9-114.0 120.3 22.1 2.7 26.7 99 99 A L E -de 50 126B 0 26,-2.6 28,-2.0 -2,-0.5 2,-0.8 -0.704 8.8-150.0 -83.1 124.5 18.4 2.8 27.6 100 100 A M E +de 51 127B 8 -50,-3.0 -48,-2.1 -2,-0.5 2,-0.4 -0.849 34.5 155.1 -96.0 106.9 16.2 2.1 24.6 101 101 A T - 0 0 0 26,-1.4 29,-0.3 -2,-0.8 2,-0.1 -0.988 41.9-126.4-137.3 143.5 13.0 4.0 25.1 102 102 A Y > - 0 0 0 -2,-0.4 4,-0.6 -50,-0.3 29,-0.0 -0.408 34.7-113.5 -77.1 164.9 10.2 5.4 22.9 103 103 A Y H >> S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 3,-1.2 0.915 103.6 66.7 -69.8 -45.9 9.5 9.1 23.4 104 104 A N H 3> S+ 0 0 80 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.855 97.0 54.4 -44.2 -49.9 6.0 9.0 24.8 105 105 A P H 3> S+ 0 0 2 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.857 105.9 53.9 -56.9 -35.0 7.0 7.3 28.1 106 106 A I H S+ 0 0 18 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.903 113.3 44.9 -47.6 -56.2 11.5 14.7 31.2 112 112 A E H > S+ 0 0 77 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.955 118.4 43.2 -55.4 -53.9 13.3 15.9 34.3 113 113 A K H > S+ 0 0 103 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.918 112.5 53.0 -58.9 -46.6 12.2 13.0 36.4 114 114 A F H X S+ 0 0 0 -4,-3.5 4,-2.2 -8,-0.3 -1,-0.2 0.933 115.0 40.8 -55.4 -49.4 12.8 10.4 33.7 115 115 A C H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 5,-0.2 0.907 113.4 54.1 -67.3 -41.8 16.4 11.7 33.2 116 116 A R H X S+ 0 0 106 -4,-2.9 4,-2.0 -5,-0.3 -2,-0.2 0.951 112.8 42.9 -56.5 -53.5 17.0 12.1 37.0 117 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-1,-0.2 0.789 111.8 55.7 -84.5 -28.4 14.0 -36.7 -0.1 472 221 B A H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.936 108.1 51.2 -66.0 -42.0 13.5 -33.4 1.7 473 222 B R H X S+ 0 0 108 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.846 103.7 58.7 -62.6 -33.1 16.7 -32.3 -0.1 474 223 B E H >< S+ 0 0 84 -4,-0.9 3,-0.8 2,-0.2 4,-0.4 0.940 108.4 43.9 -60.6 -48.1 15.1 -33.5 -3.4 475 224 B I H >X S+ 0 0 0 -4,-1.8 3,-1.7 1,-0.2 4,-1.0 0.911 110.3 56.9 -62.9 -41.4 12.2 -31.1 -2.9 476 225 B G H 3< S+ 0 0 3 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.700 91.8 72.2 -63.3 -18.6 14.6 -28.4 -1.9 477 226 B S T << S+ 0 0 88 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.697 115.3 20.2 -71.8 -18.1 16.4 -28.8 -5.2 478 227 B F T <4 S+ 0 0 11 -3,-1.7 2,-0.3 -4,-0.4 -1,-0.2 0.377 123.9 48.7-131.0 3.7 13.5 -27.2 -7.0 479 228 B A S < S- 0 0 0 -4,-1.0 -18,-0.2 -17,-0.1 3,-0.1 -0.883 75.7-119.3-137.7 169.7 11.6 -25.2 -4.4 480 229 B D S S- 0 0 35 -20,-2.3 -208,-2.6 -2,-0.3 2,-0.3 0.542 92.6 -9.6 -86.6 -8.2 12.3 -22.8 -1.6 481 230 B G E -jq 272 461C 0 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491 240 B L H <>S+ 0 0 29 -4,-1.2 5,-2.6 2,-0.2 3,-0.3 0.891 113.1 50.0 -67.2 -40.4 3.4 -39.2 15.4 492 241 B A H ><5S+ 0 0 2 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.915 105.7 58.7 -63.9 -41.1 1.4 -36.5 17.4 493 242 B G H 3<5S+ 0 0 19 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.817 109.4 42.3 -57.7 -34.0 -1.6 -38.7 17.2 494 243 B Q T 3<5S- 0 0 100 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.201 115.8-115.0 -99.1 16.6 0.2 -41.5 19.0 495 244 B K T < 5 + 0 0 115 -3,-2.0 2,-1.5 1,-0.2 3,-0.2 0.742 64.1 149.3 58.8 28.1 1.8 -39.1 21.5 496 245 B K >< + 0 0 83 -5,-2.6 4,-1.9 1,-0.2 -1,-0.2 -0.560 7.3 157.3 -92.2 73.3 5.3 -39.9 20.1 497 246 B I H > + 0 0 39 -2,-1.5 4,-2.9 2,-0.2 -1,-0.2 0.902 69.8 51.4 -64.0 -45.4 6.8 -36.4 20.9 498 247 B E H > S+ 0 0 148 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.939 112.9 45.6 -59.5 -47.5 10.4 -37.5 21.0 499 248 B D H > S+ 0 0 79 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.863 110.8 55.7 -62.8 -35.8 10.1 -39.3 17.6 500 249 B L H X S+ 0 0 0 -4,-1.9 4,-1.7 1,-0.2 3,-0.3 0.957 108.3 46.5 -60.8 -51.0 8.3 -36.2 16.3 501 250 B G H X S+ 0 0 0 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.871 111.2 52.5 -59.4 -38.5 11.2 -33.9 17.3 502 251 B N H X S+ 0 0 76 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.827 105.7 54.0 -68.5 -32.3 13.7 -36.3 15.8 503 252 B L H X S+ 0 0 23 -4,-1.9 4,-2.6 -3,-0.3 -1,-0.2 0.883 106.7 52.9 -68.9 -37.3 11.9 -36.4 12.4 504 253 B V H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.938 110.7 44.8 -64.5 -45.9 12.0 -32.6 12.3 505 254 B K H X S+ 0 0 112 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.865 112.0 54.0 -66.7 -33.6 15.7 -32.4 12.8 506 255 B E H X S+ 0 0 41 -4,-1.8 4,-0.9 2,-0.2 -2,-0.2 0.967 112.8 42.9 -62.0 -51.7 16.2 -35.3 10.3 507 256 B L H >< S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 4,-0.4 0.909 111.5 53.1 -60.5 -46.2 14.2 -33.3 7.7 508 257 B K H >< S+ 0 0 5 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.835 99.2 65.8 -60.7 -31.1 15.9 -30.0 8.4 509 258 B E H >< S+ 0 0 82 -4,-1.7 3,-0.9 1,-0.3 -1,-0.3 0.859 100.8 48.9 -59.0 -36.3 19.2 -31.7 7.9 510 259 B G T << S+ 0 0 1 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.521 105.9 60.1 -81.5 -3.7 18.3 -32.2 4.3 511 260 B L T < S+ 0 0 2 -3,-1.6 -240,-2.8 -4,-0.4 2,-0.3 0.163 98.0 64.9-108.0 14.6 17.4 -28.6 4.1 512 261 B R < 0 0 103 -3,-0.9 -242,-0.1 -242,-0.2 -243,-0.1 -0.930 360.0 360.0-130.1 154.0 20.8 -27.2 5.0 513 262 B E 0 0 171 -244,-0.5 -1,-0.1 -2,-0.3 -243,-0.1 0.894 360.0 360.0 -50.3 360.0 24.0 -27.6 3.0