==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-FEB-07 2EGG . COMPND 2 MOLECULE: SHIKIMATE 5-DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS KAUSTOPHILUS; . AUTHOR B.BAGAUTDINOV,N.KUNISHIMA,RIKEN STRUCTURAL . 444 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 4.5 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 0.5 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 . 29 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 141 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 0 0 3 0 1 0 1 5 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 1 4 1 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 20 A G 0 0 128 0, 0.0 2,-0.3 0, 0.0 298,-0.0 0.000 360.0 360.0 360.0 149.3 -32.2 68.7 14.6 2 21 A H - 0 0 152 1,-0.0 2,-0.3 292,-0.0 292,-0.1 -0.753 360.0-100.4-107.5 153.4 -33.8 67.9 17.9 3 22 A M - 0 0 77 -2,-0.3 2,-0.2 290,-0.1 290,-0.1 -0.495 38.0-131.8 -68.4 122.6 -33.6 64.8 20.1 4 23 A E - 0 0 48 -2,-0.3 312,-0.4 30,-0.1 30,-0.3 -0.560 17.0-130.8 -76.9 140.9 -36.7 62.6 19.8 5 24 A K E -a 34 0A 126 28,-2.7 30,-1.7 -2,-0.2 2,-0.5 -0.630 21.8-125.1 -87.7 153.6 -38.2 61.5 23.0 6 25 A V E +a 35 0A 7 51,-0.3 53,-1.5 -2,-0.2 54,-1.1 -0.883 34.2 163.4-108.6 128.6 -39.1 57.9 23.4 7 26 A Y E +ab 36 60A 9 28,-2.5 30,-2.3 -2,-0.5 2,-0.3 -0.801 12.1 140.0-126.9 170.8 -42.5 56.5 24.2 8 27 A G E -ab 37 61A 0 52,-0.8 54,-2.6 28,-0.3 2,-0.4 -0.992 43.9 -86.1 173.7-174.6 -43.9 53.0 23.8 9 28 A L E -ab 38 62A 8 28,-1.9 30,-3.2 -2,-0.3 2,-0.4 -0.970 26.2-160.6-122.9 133.4 -46.0 50.1 25.1 10 29 A I E +ab 39 63A 0 52,-2.2 54,-1.8 -2,-0.4 2,-0.3 -0.917 39.7 102.3-112.1 143.9 -44.8 47.3 27.5 11 30 A G E S-a 40 0A 0 28,-1.2 30,-2.6 -2,-0.4 3,-0.2 -0.967 70.3 -76.0 169.1-174.7 -46.7 44.1 27.7 12 31 A F S S+ 0 0 88 53,-2.4 2,-0.1 1,-0.6 28,-0.1 -0.732 118.5 14.2-154.5 95.8 -46.6 40.4 26.6 13 32 A P S S+ 0 0 79 0, 0.0 -1,-0.6 0, 0.0 26,-0.1 0.540 72.9 158.3 -87.0 179.7 -47.5 40.5 23.7 14 33 A V > + 0 0 4 -3,-0.2 3,-2.2 -2,-0.1 -2,-0.1 0.515 49.1 94.0-132.8 -19.0 -47.3 44.0 22.3 15 34 A E T 3 S+ 0 0 133 1,-0.3 23,-0.0 23,-0.1 25,-0.0 0.709 79.4 62.2 -54.5 -26.2 -47.1 43.5 18.5 16 35 A H T 3 S+ 0 0 99 2,-0.0 -1,-0.3 0, 0.0 -2,-0.0 0.621 78.8 125.6 -75.8 -13.3 -50.9 43.8 17.9 17 36 A S < - 0 0 25 -3,-2.2 4,-0.2 1,-0.1 -3,-0.1 -0.104 46.3-165.5 -55.7 143.1 -51.0 47.3 19.2 18 37 A L S > S+ 0 0 38 1,-0.1 4,-2.4 2,-0.1 5,-0.2 0.352 70.8 94.2-104.3 -0.9 -52.5 50.2 17.3 19 38 A S H > S+ 0 0 22 2,-0.2 4,-3.6 1,-0.2 5,-0.4 0.896 82.1 51.5 -60.9 -42.6 -51.0 52.8 19.5 20 39 A P H > S+ 0 0 19 0, 0.0 4,-2.6 0, 0.0 5,-0.5 0.955 109.0 52.0 -59.8 -46.7 -47.9 53.3 17.3 21 40 A L H > S+ 0 0 67 -4,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.956 118.3 37.4 -50.9 -54.4 -50.2 53.8 14.3 22 41 A M H X S+ 0 0 2 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.936 121.1 41.7 -65.0 -53.3 -52.1 56.5 16.3 23 42 A H H X S+ 0 0 0 -4,-3.6 4,-2.6 1,-0.2 5,-0.2 0.879 111.4 52.4 -67.4 -41.6 -49.3 58.2 18.2 24 43 A N H X S+ 0 0 22 -4,-2.6 4,-1.5 -5,-0.4 -1,-0.2 0.858 110.9 49.1 -65.1 -32.5 -46.6 58.4 15.5 25 44 A D H X S+ 0 0 35 -4,-1.1 4,-2.6 -5,-0.5 -1,-0.2 0.884 112.3 48.6 -71.8 -37.9 -49.1 60.0 13.1 26 45 A A H X S+ 0 0 4 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.879 107.7 53.3 -68.7 -40.8 -50.1 62.5 15.8 27 46 A F H <>S+ 0 0 4 -4,-2.6 5,-3.3 2,-0.2 4,-0.4 0.901 113.4 46.2 -59.8 -40.1 -46.4 63.3 16.6 28 47 A A H ><5S+ 0 0 75 -4,-1.5 3,-0.9 3,-0.2 -2,-0.2 0.932 111.1 48.9 -68.9 -48.1 -46.0 64.0 12.9 29 48 A R H 3<5S+ 0 0 131 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.812 118.4 41.2 -63.2 -29.7 -49.1 66.1 12.5 30 49 A L T 3<5S- 0 0 59 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.403 110.5-116.4-100.0 2.2 -48.2 68.3 15.5 31 50 A G T < 5 + 0 0 66 -3,-0.9 -3,-0.2 -4,-0.4 -4,-0.1 0.936 56.4 159.8 64.9 45.8 -44.5 68.6 14.9 32 51 A I < - 0 0 29 -5,-3.3 2,-1.9 -6,-0.1 -1,-0.2 -0.900 44.2-130.8-107.2 124.9 -43.4 66.7 18.0 33 52 A P + 0 0 49 0, 0.0 -28,-2.7 0, 0.0 2,-0.3 -0.483 70.0 96.0 -70.4 82.1 -39.9 65.2 18.2 34 53 A A E -a 5 0A 8 -2,-1.9 2,-0.3 -30,-0.3 -28,-0.2 -0.992 52.2-151.4-164.4 165.1 -40.9 61.7 19.4 35 54 A R E -a 6 0A 69 -30,-1.7 -28,-2.5 -2,-0.3 2,-0.5 -0.992 14.5-138.5-148.4 141.1 -41.7 58.2 18.5 36 55 A Y E -a 7 0A 1 -2,-0.3 -28,-0.3 -16,-0.2 2,-0.2 -0.866 30.0-179.5-102.2 124.9 -43.9 55.5 20.0 37 56 A H E -a 8 0A 3 -30,-2.3 -28,-1.9 -2,-0.5 2,-0.5 -0.665 26.7-113.3-120.1 176.0 -42.4 51.9 20.1 38 57 A L E -a 9 0A 19 244,-0.4 2,-0.6 -30,-0.2 -28,-0.2 -0.943 24.1-172.5-115.7 124.4 -43.3 48.4 21.2 39 58 A F E -a 10 0A 2 -30,-3.2 -28,-1.2 -2,-0.5 2,-0.4 -0.905 13.0-150.8-122.1 105.9 -41.4 46.7 24.0 40 59 A S E -a 11 0A 48 -2,-0.6 2,-0.5 294,-0.3 -28,-0.2 -0.597 18.8-174.5 -73.4 127.0 -42.2 43.0 24.7 41 60 A V - 0 0 0 -30,-2.6 293,-0.1 -2,-0.4 5,-0.1 -0.983 16.8-137.4-128.7 118.8 -41.6 42.4 28.4 42 61 A E > - 0 0 102 -2,-0.5 3,-2.4 291,-0.3 4,-0.2 -0.453 36.1 -92.0 -76.1 146.6 -41.8 38.9 29.8 43 62 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 24,-0.0 -0.359 119.9 29.0 -55.2 130.0 -43.6 38.3 33.1 44 63 A G T 3 S+ 0 0 86 -3,-0.1 4,-0.1 0, 0.0 -2,-0.1 0.439 104.6 80.0 95.6 0.5 -40.9 38.5 35.7 45 64 A Q <> + 0 0 43 -3,-2.4 4,-2.0 2,-0.1 5,-0.1 0.235 63.0 99.5-117.7 5.9 -38.8 40.9 33.6 46 65 A V H > S+ 0 0 5 -4,-0.2 4,-2.7 1,-0.2 5,-0.2 0.896 77.3 52.5 -64.1 -42.8 -41.0 43.9 34.7 47 66 A G H > S+ 0 0 25 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.884 111.5 47.8 -61.8 -37.8 -38.7 45.3 37.4 48 67 A A H > S+ 0 0 36 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.877 111.5 50.4 -70.6 -37.2 -35.8 45.3 34.9 49 68 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.924 112.0 46.3 -67.1 -44.5 -37.9 47.0 32.2 50 69 A I H X S+ 0 0 1 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.928 111.7 51.2 -64.6 -41.7 -39.1 49.7 34.6 51 70 A A H X S+ 0 0 32 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.841 109.9 52.8 -61.9 -30.8 -35.5 50.2 35.8 52 71 A G H X S+ 0 0 0 -4,-1.5 4,-3.2 2,-0.2 6,-0.3 0.915 103.9 54.4 -70.2 -42.5 -34.7 50.5 32.1 53 72 A V H X>S+ 0 0 0 -4,-2.4 5,-1.5 1,-0.2 4,-0.9 0.925 113.1 43.2 -56.3 -46.0 -37.3 53.2 31.6 54 73 A R H <5S+ 0 0 68 -4,-2.2 3,-0.4 3,-0.2 -2,-0.2 0.953 117.8 43.8 -64.2 -52.5 -35.7 55.3 34.3 55 74 A A H <5S+ 0 0 2 -4,-2.4 265,-0.3 1,-0.2 -2,-0.2 0.867 116.9 44.2 -62.6 -42.3 -32.1 54.7 33.3 56 75 A L H <5S- 0 0 2 -4,-3.2 262,-0.4 -5,-0.2 -1,-0.2 0.604 108.0-122.7 -81.1 -12.2 -32.6 55.2 29.6 57 76 A G T <5 + 0 0 45 -4,-0.9 -51,-0.3 -3,-0.4 -3,-0.2 0.771 40.1 179.5 77.3 24.9 -34.8 58.2 30.1 58 77 A I < - 0 0 1 -5,-1.5 -1,-0.2 -6,-0.3 -51,-0.2 -0.451 24.9-140.4 -61.2 128.3 -37.8 56.9 28.2 59 78 A A - 0 0 15 -53,-1.5 34,-2.7 1,-0.2 2,-0.3 0.815 65.1 -29.4 -64.0 -36.4 -40.4 59.6 28.4 60 79 A G E -bC 7 92A 0 -54,-1.1 -52,-0.8 32,-0.2 2,-0.3 -0.954 51.8-157.8-176.3 157.9 -43.4 57.4 28.9 61 80 A V E -bC 8 91A 0 30,-1.6 30,-2.8 -2,-0.3 -52,-0.3 -0.996 16.2-133.8-147.1 149.4 -45.0 54.1 28.3 62 81 A N E -bC 9 90A 16 -54,-2.6 -52,-2.2 -2,-0.3 2,-0.4 -0.626 25.6-144.0 -92.8 160.9 -48.5 52.5 28.2 63 82 A V E +b 10 0A 4 26,-1.5 2,-0.2 -2,-0.2 -52,-0.2 -0.994 24.1 165.1-130.8 135.7 -48.9 49.2 30.0 64 83 A T > + 0 0 34 -54,-1.8 3,-2.6 -2,-0.4 4,-0.2 -0.705 37.5 7.6-136.2-172.0 -51.1 46.3 28.9 65 84 A I T 3 S+ 0 0 117 1,-0.3 -53,-2.4 -2,-0.2 -1,-0.2 -0.159 120.8 3.4 -49.5 133.7 -51.7 42.6 29.5 66 85 A P T 3 S+ 0 0 66 0, 0.0 4,-0.4 0, 0.0 -1,-0.3 -0.735 123.8 59.4-110.8 38.3 -50.4 41.1 31.8 67 86 A H <> + 0 0 2 -3,-2.6 4,-2.2 -57,-0.2 5,-0.2 0.437 64.9 103.2-106.5 0.4 -48.4 43.9 33.5 68 87 A K T 4 S+ 0 0 58 1,-0.2 20,-2.2 -4,-0.2 4,-0.1 0.762 98.7 27.8 -57.8 -24.9 -51.0 46.5 34.5 69 88 A L T >4 S+ 0 0 119 -3,-0.2 3,-1.5 18,-0.2 -1,-0.2 0.825 115.8 62.0 -98.7 -46.0 -50.9 45.3 38.2 70 89 A A T 34 S+ 0 0 44 -4,-0.4 4,-0.3 1,-0.3 -2,-0.2 0.737 97.4 57.8 -53.0 -30.3 -47.3 44.1 38.1 71 90 A V T >< S+ 0 0 0 -4,-2.2 3,-1.7 1,-0.2 4,-0.3 0.765 83.7 85.0 -75.5 -22.7 -45.8 47.5 37.3 72 91 A I G X S+ 0 0 43 -3,-1.5 3,-2.0 1,-0.3 -1,-0.2 0.852 82.2 55.9 -48.7 -46.9 -47.2 49.3 40.4 73 92 A P G 3 S+ 0 0 103 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.758 107.1 53.1 -59.5 -22.4 -44.5 48.3 42.9 74 93 A F G < S+ 0 0 79 -3,-1.7 2,-0.3 -4,-0.3 -2,-0.2 0.410 91.8 93.7 -93.6 2.2 -41.9 49.9 40.5 75 94 A L < - 0 0 17 -3,-2.0 24,-0.1 -4,-0.3 3,-0.1 -0.733 67.7-144.6 -98.2 145.3 -43.7 53.2 40.3 76 95 A D S S+ 0 0 70 22,-1.2 2,-0.3 -2,-0.3 23,-0.2 0.775 85.2 4.7 -76.4 -25.9 -43.0 56.2 42.5 77 96 A E E -d 99 0A 90 21,-1.7 23,-2.6 -3,-0.0 2,-0.4 -0.987 60.4-153.3-158.9 147.8 -46.6 57.2 42.5 78 97 A V E -d 100 0A 17 -2,-0.3 23,-0.2 21,-0.2 5,-0.1 -0.991 30.2-113.3-128.2 129.2 -50.0 56.0 41.3 79 98 A D > - 0 0 55 21,-3.1 4,-2.5 -2,-0.4 5,-0.2 -0.198 28.3-116.9 -56.2 147.5 -53.0 58.3 40.6 80 99 A E H > S+ 0 0 136 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.866 114.3 51.2 -56.3 -41.3 -56.0 57.9 42.9 81 100 A H H > S+ 0 0 42 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 112.8 46.1 -65.4 -38.8 -58.3 56.7 40.1 82 101 A A H >>S+ 0 0 0 18,-0.2 4,-3.4 2,-0.2 5,-1.5 0.866 110.0 53.8 -71.8 -36.6 -55.7 54.0 39.0 83 102 A R H <5S+ 0 0 141 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.928 109.4 48.9 -62.9 -42.6 -55.2 52.9 42.6 84 103 A R H <5S+ 0 0 100 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.916 115.0 43.3 -63.1 -43.9 -58.9 52.4 43.0 85 104 A I H <5S- 0 0 11 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.937 105.7-135.0 -66.6 -43.5 -59.1 50.4 39.8 86 105 A G T <5 + 0 0 29 -4,-3.4 2,-0.3 1,-0.3 -3,-0.2 0.794 69.5 87.6 91.2 33.2 -56.0 48.6 40.8 87 106 A A < - 0 0 16 -5,-1.5 2,-0.4 -18,-0.1 -1,-0.3 -0.964 58.6-148.8-161.7 144.1 -54.3 48.8 37.4 88 107 A V + 0 0 0 -20,-2.2 14,-0.2 -2,-0.3 -17,-0.1 -0.961 20.5 164.6-118.0 131.2 -52.0 51.2 35.5 89 108 A N + 0 0 13 12,-2.1 -26,-1.5 -2,-0.4 2,-0.4 0.401 70.0 48.7-122.0 -0.6 -52.1 51.6 31.7 90 109 A T E -CE 62 101A 1 11,-1.8 11,-3.3 -28,-0.3 2,-0.4 -0.973 60.2-176.6-144.3 124.1 -50.2 54.9 31.4 91 110 A I E -CE 61 100A 1 -30,-2.8 -30,-1.6 -2,-0.4 2,-0.5 -0.971 7.8-161.2-121.2 132.5 -46.9 55.8 33.0 92 111 A I E -CE 60 99A 22 7,-2.7 7,-2.4 -2,-0.4 2,-0.9 -0.954 11.9-144.1-114.8 134.9 -45.2 59.2 32.7 93 112 A N E - E 0 98A 18 -34,-2.7 2,-1.4 -2,-0.5 5,-0.2 -0.830 11.2-168.1 -99.1 101.3 -41.5 59.6 33.5 94 113 A N E > S- E 0 97A 83 3,-3.0 3,-1.6 -2,-0.9 -35,-0.1 -0.659 70.6 -59.7 -90.8 81.6 -40.9 63.0 35.1 95 114 A D T 3 S- 0 0 157 -2,-1.4 -1,-0.2 1,-0.3 3,-0.1 0.886 121.7 -24.2 45.8 52.4 -37.1 63.1 34.9 96 115 A G T 3 S+ 0 0 35 1,-0.2 2,-0.6 -43,-0.1 -1,-0.3 0.112 118.3 100.0 106.3 -22.8 -36.7 59.9 37.0 97 116 A R E < - E 0 94A 124 -3,-1.6 -3,-3.0 -22,-0.0 2,-0.5 -0.880 60.9-149.9-103.7 119.0 -40.0 59.9 38.9 98 117 A L E - E 0 93A 0 -2,-0.6 -21,-1.7 -5,-0.2 -22,-1.2 -0.763 13.0-173.5 -94.1 124.4 -42.6 57.5 37.5 99 118 A V E -dE 77 92A 8 -7,-2.4 -7,-2.7 -2,-0.5 2,-0.4 -0.956 11.0-148.8-117.9 130.0 -46.3 58.3 37.9 100 119 A G E +dE 78 91A 0 -23,-2.6 -21,-3.1 -2,-0.5 2,-0.3 -0.785 17.6 172.6-104.2 144.3 -49.0 55.9 36.8 101 120 A Y E - E 0 90A 51 -11,-3.3 -12,-2.1 -2,-0.4 -11,-1.8 -0.827 23.9-137.5-134.8 170.3 -52.5 56.6 35.5 102 121 A N - 0 0 9 -2,-0.3 4,-0.3 -14,-0.2 3,-0.2 -0.954 11.7-175.4-137.7 115.7 -55.4 54.7 34.0 103 122 A T > + 0 0 13 -2,-0.4 4,-2.2 1,-0.2 5,-0.3 0.380 57.6 100.9 -90.7 1.9 -57.3 56.1 31.1 104 123 A D H > S+ 0 0 9 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.953 84.3 40.4 -51.5 -62.8 -60.0 53.4 30.8 105 124 A G H > S+ 0 0 0 1,-0.2 4,-2.6 -3,-0.2 5,-0.2 0.932 120.5 39.7 -55.0 -57.7 -62.8 55.2 32.6 106 125 A L H > S+ 0 0 85 -4,-0.3 4,-2.7 2,-0.2 5,-0.3 0.834 112.5 58.1 -64.9 -32.6 -62.4 58.7 31.1 107 126 A G H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.978 111.7 40.9 -60.5 -53.1 -61.6 57.3 27.7 108 127 A Y H X S+ 0 0 3 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.954 117.8 46.4 -58.2 -54.8 -64.9 55.5 27.6 109 128 A V H X S+ 0 0 8 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.931 112.7 47.9 -56.8 -51.5 -66.9 58.3 29.1 110 129 A Q H X S+ 0 0 62 -4,-2.7 4,-1.8 1,-0.2 5,-0.2 0.862 113.0 49.3 -60.4 -35.8 -65.5 61.1 27.0 111 130 A A H X S+ 0 0 1 -4,-1.9 4,-2.7 -5,-0.3 5,-0.3 0.868 111.1 50.4 -71.3 -35.2 -65.9 59.1 23.8 112 131 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.960 111.9 45.7 -66.2 -52.2 -69.5 58.3 24.7 113 132 A E H <>S+ 0 0 66 -4,-2.6 5,-1.6 2,-0.2 4,-0.4 0.876 120.4 40.0 -59.9 -40.7 -70.5 61.9 25.4 114 133 A E H <5S+ 0 0 118 -4,-1.8 3,-0.4 -5,-0.2 -2,-0.2 0.949 117.5 44.4 -76.6 -50.6 -68.8 63.2 22.3 115 134 A E H <5S+ 0 0 76 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.840 126.2 32.9 -63.8 -33.6 -69.8 60.5 19.8 116 135 A M T <5S- 0 0 11 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.414 102.5-132.4-102.5 0.1 -73.4 60.3 20.9 117 136 A N T 5 + 0 0 139 -3,-0.4 2,-0.3 -4,-0.4 -3,-0.2 0.957 59.7 126.9 44.8 70.8 -73.6 64.0 21.8 118 137 A I < - 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0 0 99 -2,-0.6 3,-2.2 -265,-0.3 4,-0.2 -0.407 35.2 -97.3 -69.5 146.1 -26.4 59.2 34.2 321 62 B P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 24,-0.0 -0.429 116.0 40.2 -61.9 140.2 -23.3 57.5 35.6 322 63 B G T 3 S+ 0 0 81 -3,-0.1 4,-0.2 -2,-0.0 3,-0.1 0.109 106.1 67.1 106.0 -23.0 -24.6 55.1 38.3 323 64 B Q <> + 0 0 60 -3,-2.2 4,-2.5 2,-0.1 5,-0.1 0.227 67.8 99.0-111.5 9.4 -27.6 54.0 36.1 324 65 B V H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.903 82.3 52.5 -63.4 -41.0 -25.5 52.3 33.5 325 66 B G H > S+ 0 0 21 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.907 113.0 43.8 -61.2 -42.1 -26.2 48.9 35.1 326 67 B A H > S+ 0 0 34 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.837 111.1 55.4 -72.5 -32.2 -29.9 49.6 35.0 327 68 B A H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.935 111.4 42.8 -66.5 -44.5 -29.7 50.9 31.4 328 69 B I H X S+ 0 0 1 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.902 115.2 47.7 -69.6 -40.9 -28.0 47.7 30.2 329 70 B A H X S+ 0 0 35 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.870 112.2 54.3 -65.6 -32.2 -30.3 45.4 32.1 330 71 B G H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 6,-0.3 0.877 101.7 56.1 -67.1 -38.9 -33.1 47.6 30.7 331 72 B V H X>S+ 0 0 0 -4,-2.0 5,-2.0 2,-0.2 4,-0.7 0.937 111.3 43.8 -58.5 -47.9 -31.9 47.1 27.1 332 73 B R H ><5S+ 0 0 64 -4,-1.8 3,-0.8 1,-0.2 -2,-0.2 0.956 115.6 47.3 -62.2 -51.8 -32.2 43.3 27.6 333 74 B A H 3<5S+ 0 0 2 -4,-2.4 -291,-0.3 1,-0.3 -2,-0.2 0.802 114.3 45.0 -62.3 -34.3 -35.6 43.5 29.4 334 75 B L H 3<5S- 0 0 2 -4,-2.5 -294,-0.3 -5,-0.2 -1,-0.3 0.556 110.3-121.4 -87.5 -7.7 -37.2 45.9 26.9 335 76 B G T <<5 + 0 0 47 -3,-0.8 -51,-0.3 -4,-0.7 -3,-0.2 0.793 43.9 176.1 74.1 26.8 -35.9 44.0 24.0 336 77 B I < - 0 0 1 -5,-2.0 -1,-0.2 -6,-0.3 -51,-0.1 -0.498 29.8-135.3 -65.6 132.0 -34.0 46.9 22.5 337 78 B A - 0 0 14 -53,-1.5 34,-2.7 1,-0.2 2,-0.3 0.831 64.7 -39.0 -61.1 -40.3 -32.1 45.5 19.5 338 79 B G E -lM 285 370C 0 -54,-1.1 -52,-0.8 32,-0.2 2,-0.3 -0.920 51.2-150.7 179.3 158.1 -28.7 47.2 20.1 339 80 B V E -lM 286 369C 0 30,-1.3 30,-2.7 -2,-0.3 -52,-0.2 -0.987 13.6-133.7-143.8 151.5 -27.0 50.3 21.3 340 81 B N E -lM 287 368C 4 -54,-2.6 -52,-2.8 -2,-0.3 2,-0.4 -0.624 24.5-141.5 -94.3 161.6 -23.8 52.2 20.7 341 82 B V E +l 288 0C 3 26,-2.1 -52,-0.2 -2,-0.2 2,-0.2 -0.977 23.5 171.8-132.9 120.2 -21.9 53.5 23.7 342 83 B T > - 0 0 44 -54,-2.8 3,-2.1 -2,-0.4 4,-0.2 -0.537 40.4 -2.8-114.4-176.3 -20.2 56.9 23.9 343 84 B I T 3 S+ 0 0 113 1,-0.3 -53,-2.5 -2,-0.2 -1,-0.2 -0.167 119.4 9.0 -50.4 138.6 -18.5 58.9 26.6 344 85 B P T 3 S+ 0 0 67 0, 0.0 -1,-0.3 0, 0.0 4,-0.3 -0.723 121.9 55.0-112.4 42.5 -18.3 58.2 29.5 345 86 B H <> + 0 0 2 -3,-2.1 4,-2.2 -57,-0.2 5,-0.2 0.434 64.8 106.2-112.0 -0.5 -19.7 54.7 29.6 346 87 B K T 4 S+ 0 0 51 1,-0.2 20,-2.6 -4,-0.2 4,-0.2 0.827 97.6 31.6 -48.9 -35.5 -17.5 52.7 27.1 347 88 B L T >4 S+ 0 0 118 18,-0.2 3,-1.3 -3,-0.1 -1,-0.2 0.882 114.0 61.8 -88.1 -44.4 -15.8 51.1 30.1 348 89 B A T 34 S+ 0 0 39 -4,-0.3 4,-0.3 1,-0.2 -2,-0.2 0.781 95.7 58.6 -52.6 -37.8 -18.7 51.1 32.5 349 90 B V T >< S+ 0 0 0 -4,-2.2 3,-1.4 1,-0.2 4,-0.3 0.724 84.4 84.8 -69.7 -21.5 -21.1 48.8 30.4 350 91 B I G X S+ 0 0 38 -3,-1.3 3,-1.7 1,-0.3 -1,-0.2 0.850 82.2 53.9 -50.4 -50.4 -18.6 45.9 30.3 351 92 B P G 3 S+ 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.705 108.5 54.3 -61.7 -16.7 -19.5 44.2 33.6 352 93 B F G < S+ 0 0 90 -3,-1.4 -2,-0.2 -4,-0.3 2,-0.2 0.457 89.0 93.1 -98.1 -0.4 -23.1 44.1 32.5 353 94 B L < - 0 0 18 -3,-1.7 24,-0.2 -4,-0.3 3,-0.1 -0.546 69.2-139.5 -91.3 158.5 -22.7 42.3 29.2 354 95 B D S S+ 0 0 71 22,-2.0 2,-0.3 1,-0.3 23,-0.2 0.597 87.8 10.4 -90.1 -14.3 -23.0 38.6 28.7 355 96 B E E -n 377 0C 85 21,-1.2 23,-2.9 -5,-0.1 2,-0.4 -0.937 63.0-159.6-163.5 139.6 -20.0 38.5 26.3 356 97 B V E -n 378 0C 26 -2,-0.3 23,-0.2 21,-0.2 21,-0.0 -0.989 29.2-112.4-127.7 134.0 -17.3 40.9 25.2 357 98 B D > - 0 0 58 21,-2.7 4,-3.3 -2,-0.4 5,-0.2 -0.353 27.1-120.9 -61.7 138.5 -15.2 40.6 22.1 358 99 B E H > S+ 0 0 139 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.849 115.3 52.2 -49.2 -38.5 -11.5 39.8 22.7 359 100 B H H > S+ 0 0 85 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.952 112.0 44.0 -64.1 -49.2 -10.6 43.1 20.9 360 101 B A H >>S+ 0 0 0 18,-0.2 4,-2.5 2,-0.2 5,-1.7 0.877 112.0 54.7 -63.0 -38.7 -13.0 45.1 23.1 361 102 B R H <5S+ 0 0 141 -4,-3.3 3,-0.4 2,-0.2 -2,-0.2 0.993 109.8 46.1 -56.0 -61.2 -11.8 43.2 26.2 362 103 B R H <5S+ 0 0 231 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.885 114.8 46.1 -46.8 -50.7 -8.2 44.2 25.3 363 104 B I H <5S- 0 0 78 -4,-2.7 -1,-0.3 2,-0.2 -2,-0.2 0.853 103.1-139.2 -62.7 -32.4 -9.2 47.8 24.7 364 105 B G T <5 + 0 0 28 -4,-2.5 2,-0.3 -3,-0.4 -3,-0.2 0.835 69.0 93.1 74.5 33.1 -11.1 47.6 27.9 365 106 B A < - 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0 0 81 -5,-0.8 2,-0.4 -6,-0.1 -1,-0.2 -0.820 61.2-120.9-139.1 176.6 -3.3 54.7 1.2 397 138 B T - 0 0 96 -2,-0.3 -5,-0.0 -3,-0.1 0, 0.0 -0.992 16.9-133.9-126.9 134.1 -2.2 51.6 3.0 398 139 B L S >> S+ 0 0 49 -2,-0.4 2,-3.0 1,-0.2 3,-1.1 0.762 85.7 98.9 -57.0 -25.1 -0.8 51.5 6.5 399 140 B D T 34 + 0 0 120 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.364 69.2 70.9 -64.4 75.7 2.0 49.3 5.3 400 141 B G T 34 S+ 0 0 65 -2,-3.0 -1,-0.2 -4,-0.0 -2,-0.1 0.311 113.1 12.5-153.1 -52.9 4.3 52.3 5.1 401 142 B K T <4 0 0 205 -3,-1.1 -2,-0.1 0, 0.0 -3,-0.1 0.157 360.0 360.0-117.2 9.8 5.3 53.5 8.6 402 143 B R < 0 0 207 -4,-0.9 -3,-0.1 0, 0.0 -4,-0.0 -0.114 360.0 360.0 -78.1 360.0 3.8 50.3 10.1 403 ! 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 0.0 404 237 B S 0 0 79 0, 0.0 2,-0.6 0, 0.0 8,-0.1 0.000 360.0 360.0 360.0 152.3 -5.5 63.2 11.0 405 238 B D - 0 0 87 6,-2.1 0, 0.0 2,-0.1 0, 0.0 -0.925 360.0-155.9-109.6 115.3 -7.6 64.7 13.8 406 239 B I + 0 0 96 -2,-0.6 2,-0.4 7,-0.1 11,-0.1 0.577 69.3 104.0 -65.0 -7.5 -10.4 62.5 15.1 407 240 B I + 0 0 99 1,-0.1 6,-0.5 5,-0.1 7,-0.2 -0.639 42.3 172.6 -77.3 127.8 -12.1 65.8 16.2 408 241 B Y 0 0 87 -2,-0.4 -1,-0.1 4,-0.2 4,-0.1 0.234 360.0 360.0-119.5 10.2 -14.9 66.6 13.7 409 242 B N 0 0 161 4,-0.0 -2,-0.0 5,-0.0 37,-0.0 -0.606 360.0 360.0-164.2 360.0 -16.4 69.6 15.7 410 ! 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 0.0 411 260 B Q 0 0 60 0, 0.0 -6,-2.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 145.0 -8.5 64.7 7.9 412 261 B N - 0 0 89 -8,-0.1 4,-0.3 -6,-0.1 -4,-0.2 -0.263 360.0-119.7 -84.0 176.4 -11.7 65.1 10.0 413 262 B G S > S+ 0 0 1 -6,-0.5 4,-2.9 1,-0.2 3,-0.5 0.534 98.2 92.0 -91.4 -9.4 -13.0 62.7 12.6 414 263 B V H > S+ 0 0 2 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.920 79.8 52.9 -48.4 -55.7 -16.0 62.5 10.3 415 264 B G H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.879 113.1 46.4 -50.3 -39.1 -14.7 59.5 8.4 416 265 B M H > S+ 0 0 35 -3,-0.5 4,-2.7 -4,-0.3 5,-0.4 0.927 109.4 52.1 -69.8 -47.2 -14.2 57.8 11.7 417 266 B L H X S+ 0 0 18 -4,-2.9 4,-1.6 1,-0.2 -2,-0.2 0.946 115.4 43.2 -53.1 -50.3 -17.6 58.7 13.1 418 267 B V H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.933 114.9 47.0 -63.8 -49.9 -19.3 57.3 10.0 419 268 B Y H X S+ 0 0 24 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.866 110.9 49.8 -65.1 -37.5 -17.2 54.2 9.7 420 269 B Q H X S+ 0 0 16 -4,-2.7 4,-1.6 2,-0.2 -1,-0.2 0.908 114.5 47.5 -67.8 -36.5 -17.4 53.1 13.3 421 270 B G H X S+ 0 0 0 -4,-1.6 4,-2.9 -5,-0.4 -2,-0.2 0.927 110.6 51.2 -66.9 -44.5 -21.2 53.6 13.0 422 271 B A H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.856 107.7 52.0 -61.5 -38.6 -21.3 51.7 9.8 423 272 B L H X S+ 0 0 12 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.902 112.6 46.2 -64.9 -38.9 -19.5 48.7 11.3 424 273 B A H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.915 111.2 52.5 -67.4 -42.2 -22.0 48.7 14.1 425 274 B F H X>S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 5,-0.5 0.907 109.4 49.5 -60.0 -42.5 -24.8 49.0 11.6 426 275 B E H X5S+ 0 0 81 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.873 108.8 52.3 -66.4 -37.2 -23.4 46.0 9.7 427 276 B K H <5S+ 0 0 91 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.922 116.1 40.5 -64.4 -42.4 -23.2 44.0 12.9 428 277 B W H <5S+ 0 0 23 -4,-2.3 -2,-0.2 1,-0.1 -1,-0.2 0.935 133.3 19.0 -70.4 -49.7 -26.8 44.7 13.8 429 278 B T H <5S- 0 0 35 -4,-2.8 -3,-0.2 2,-0.2 -2,-0.2 0.699 91.7-126.4 -97.5 -25.4 -28.4 44.4 10.3 430 279 B G S < - 0 0 53 1,-0.2 4,-1.7 -130,-0.1 3,-0.2 -0.592 40.2-172.2 -72.6 101.5 -23.7 53.8 2.1 435 284 B V H > S+ 0 0 11 -2,-1.1 4,-3.1 1,-0.2 5,-0.2 0.810 80.5 60.5 -67.3 -31.4 -20.9 55.6 4.0 436 285 B N H > S+ 0 0 114 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.903 107.1 46.6 -62.9 -39.6 -20.7 58.4 1.4 437 286 B R H > S+ 0 0 84 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.895 112.1 50.5 -67.7 -41.6 -24.3 59.3 2.1 438 287 B M H X S+ 0 0 1 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.947 112.3 46.9 -61.7 -47.8 -23.7 59.1 5.9 439 288 B K H X S+ 0 0 45 -4,-3.1 4,-2.9 1,-0.2 5,-0.3 0.927 110.4 53.6 -58.0 -47.7 -20.7 61.4 5.5 440 289 B Q H X S+ 0 0 109 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.912 110.9 44.8 -55.0 -47.4 -22.7 63.8 3.4 441 290 B L H X S+ 0 0 14 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.932 115.2 49.0 -64.4 -44.6 -25.5 64.1 6.0 442 291 B V H >X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 3,-0.7 0.985 112.9 44.9 -56.3 -65.2 -23.0 64.5 8.8 443 292 B I H 3X S+ 0 0 42 -4,-2.9 4,-1.3 1,-0.3 -2,-0.2 0.917 111.1 53.8 -45.3 -56.2 -20.9 67.2 7.1 444 293 B E H 3< S+ 0 0 133 -4,-2.2 -1,-0.3 -5,-0.3 3,-0.2 0.857 113.5 43.9 -48.4 -41.5 -24.0 69.1 6.0 445 294 B A H << S+ 0 0 50 -4,-1.9 -1,-0.2 -3,-0.7 -2,-0.2 0.882 106.5 57.6 -73.6 -41.6 -25.2 69.1 9.6 446 295 B L H < 0 0 54 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.696 360.0 360.0 -63.0 -16.8 -21.9 70.1 11.1 447 296 B R < 0 0 237 -4,-1.3 -2,-0.2 -5,-0.3 -1,-0.2 0.900 360.0 360.0 -95.1 360.0 -22.0 73.1 8.9