==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 03-JUL-06 2HK7 . COMPND 2 MOLECULE: SHIKIMATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR J.H.GAN,P.PRABAKARAN,Y.J.GU,M.ANDRYKOVITCH,Y.LI,H.H.LIU, . 537 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24045.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 74 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 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 . 2 0.4 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 . 41 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 0 0 2 0 5 3 2 1 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 6 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 . 1 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 1 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 1 A M 0 0 177 0, 0.0 2,-0.4 0, 0.0 292,-0.1 0.000 360.0 360.0 360.0 -37.1 22.1 -7.8 22.2 2 2 A I + 0 0 34 290,-0.1 2,-0.2 291,-0.1 294,-0.2 -0.677 360.0 155.7 -83.3 130.6 21.0 -4.3 21.3 3 3 A N > - 0 0 51 -2,-0.4 3,-1.5 32,-0.1 307,-0.4 -0.733 62.3 -76.3-138.2-171.7 22.4 -1.6 23.7 4 4 A A T 3 S+ 0 0 4 285,-0.6 308,-0.1 1,-0.3 285,-0.1 0.475 127.7 60.4 -72.7 3.0 23.3 2.1 23.5 5 5 A Q T 3 S+ 0 0 122 284,-0.1 -1,-0.3 283,-0.1 2,-0.2 0.494 75.2 119.5-105.7 -7.8 26.3 1.1 21.5 6 6 A T < - 0 0 9 -3,-1.5 304,-0.4 30,-0.1 30,-0.3 -0.389 56.2-139.9 -63.2 127.7 24.3 -0.5 18.6 7 7 A Q E -a 36 0A 72 28,-2.4 30,-2.3 -2,-0.2 2,-0.3 -0.602 9.9-127.9 -92.8 153.0 24.9 1.2 15.2 8 8 A L E +a 37 0A 9 51,-0.2 53,-1.6 -2,-0.2 54,-0.6 -0.773 27.2 167.5-104.8 143.6 22.3 2.0 12.6 9 9 A Y E +ab 38 62A 11 28,-1.9 30,-2.3 -2,-0.3 2,-0.3 -0.956 16.5 165.3-143.5 150.1 22.3 1.1 8.8 10 10 A G E -ab 39 63A 0 52,-1.3 54,-2.7 -2,-0.3 2,-0.5 -0.946 36.5-113.3-159.1-179.8 19.3 1.3 6.5 11 11 A V E -ab 40 64A 0 28,-1.8 30,-2.5 -2,-0.3 2,-0.4 -0.994 27.3-158.2-126.4 122.5 17.7 1.4 3.1 12 12 A I E +ab 41 65A 5 52,-2.5 54,-2.2 -2,-0.5 2,-0.3 -0.821 35.3 111.1-102.0 141.6 16.0 4.5 1.9 13 13 A G E -a 42 0A 0 28,-1.3 30,-0.6 -2,-0.4 3,-0.1 -0.941 60.0 -89.0 171.3 170.1 13.3 4.5 -0.8 14 14 A F S S+ 0 0 76 53,-1.7 2,-0.2 1,-0.3 28,-0.0 -0.851 113.5 17.4-148.9 107.6 9.7 4.9 -1.7 15 15 A P S S+ 0 0 87 0, 0.0 -1,-0.3 0, 0.0 28,-0.1 0.589 81.4 142.0 -75.5 178.8 8.2 2.3 -1.5 16 16 A V > + 0 0 5 -2,-0.2 3,-1.6 -3,-0.1 -2,-0.1 0.351 41.3 96.7-159.4 -7.4 10.5 0.2 0.7 17 17 A K T 3 S+ 0 0 111 1,-0.3 257,-0.2 258,-0.1 23,-0.0 0.522 88.7 54.7 -69.7 -1.9 8.3 -1.7 3.1 18 18 A H T 3 S+ 0 0 151 256,-0.1 -1,-0.3 255,-0.1 257,-0.1 0.474 81.9 120.5-105.6 -9.1 8.6 -4.6 0.6 19 19 A S < - 0 0 28 -3,-1.6 255,-0.5 1,-0.1 4,-0.2 -0.248 48.7-160.7 -61.4 141.7 12.4 -4.7 0.6 20 20 A L S >> S+ 0 0 17 1,-0.1 4,-1.9 2,-0.1 3,-0.7 0.519 70.1 97.0 -99.0 -7.6 14.2 -7.8 1.6 21 21 A S H 3> S+ 0 0 6 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.862 81.2 52.9 -50.5 -41.8 17.5 -6.0 2.3 22 22 A P H 3> S+ 0 0 0 0, 0.0 4,-1.3 0, 0.0 -1,-0.3 0.866 105.8 54.1 -68.5 -30.1 16.8 -5.7 6.0 23 23 A V H <> S+ 0 0 41 -3,-0.7 4,-0.9 -4,-0.2 3,-0.3 0.996 119.9 30.3 -66.5 -53.3 16.2 -9.4 6.3 24 24 A F H >X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 3,-0.7 0.904 114.6 60.1 -73.6 -36.2 19.5 -10.4 4.8 25 25 A Q H 3X S+ 0 0 2 -4,-3.3 4,-1.6 -5,-0.3 -1,-0.2 0.821 107.2 48.2 -58.6 -30.2 21.5 -7.4 5.9 26 26 A N H 3X S+ 0 0 25 -4,-1.3 4,-2.0 -3,-0.3 -1,-0.3 0.738 108.0 54.4 -82.1 -21.2 20.7 -8.4 9.5 27 27 A A H S+ 0 0 13 -4,-1.6 5,-2.3 -5,-0.2 4,-0.4 0.907 111.6 46.7 -63.3 -44.0 25.4 -8.6 10.7 30 30 A R H ><5S+ 0 0 175 -4,-2.0 3,-0.6 3,-0.2 -2,-0.2 0.896 111.7 51.6 -67.3 -38.3 24.6 -11.5 12.9 31 31 A Y H 3<5S+ 0 0 129 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.915 112.8 44.3 -63.7 -43.8 27.0 -13.8 11.1 32 32 A A T 3<5S- 0 0 32 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.507 109.4-128.7 -78.7 -4.1 29.8 -11.2 11.4 33 33 A G T < 5 + 0 0 61 -3,-0.6 2,-0.2 -4,-0.4 -3,-0.2 0.918 50.6 160.2 56.3 47.3 28.8 -10.7 15.0 34 34 A L < - 0 0 62 -5,-2.3 2,-1.1 -6,-0.1 -1,-0.2 -0.637 48.2-123.4 -98.4 157.7 28.6 -6.9 14.7 35 35 A N S S+ 0 0 39 -2,-0.2 -28,-2.4 -30,-0.1 2,-0.3 -0.598 72.7 103.3-100.4 73.1 26.7 -4.6 17.0 36 36 A A E -a 7 0A 13 -2,-1.1 2,-0.3 -30,-0.3 -28,-0.2 -0.893 53.7-145.8-142.3 171.4 24.5 -2.9 14.4 37 37 A V E -a 8 0A 5 -30,-2.3 -28,-1.9 -2,-0.3 2,-0.5 -0.995 8.7-147.1-144.9 140.5 21.0 -3.0 13.2 38 38 A Y E +a 9 0A 2 -2,-0.3 -28,-0.3 -30,-0.2 2,-0.2 -0.949 23.5 176.7-116.7 121.8 19.5 -2.5 9.6 39 39 A L E -a 10 0A 1 -30,-2.3 -28,-1.8 -2,-0.5 2,-0.6 -0.717 30.8-112.8-122.8 171.7 16.1 -0.9 9.0 40 40 A A E -a 11 0A 15 236,-0.4 2,-0.8 233,-0.3 -28,-0.2 -0.919 23.3-164.9-107.4 121.1 13.7 0.2 6.3 41 41 A F E -a 12 0A 5 -30,-2.5 2,-1.9 -2,-0.6 -28,-1.3 -0.818 4.0-165.4-110.0 92.5 13.1 4.0 6.0 42 42 A E E +a 13 0A 43 -2,-0.8 2,-0.2 286,-0.2 -28,-0.2 -0.565 25.1 177.1 -75.5 84.6 10.1 4.7 3.8 43 43 A I - 0 0 0 -2,-1.9 285,-0.1 -30,-0.6 5,-0.1 -0.562 29.9-110.2 -91.3 156.0 10.9 8.4 3.3 44 44 A N > - 0 0 63 283,-0.3 3,-1.0 -2,-0.2 7,-0.2 -0.670 32.0-108.9 -87.6 142.1 8.8 10.8 1.2 45 45 A P G > S+ 0 0 57 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.822 111.5 30.7 -28.9 -89.0 10.2 12.1 -2.1 46 46 A E G > S+ 0 0 171 1,-0.3 3,-0.8 2,-0.1 4,-0.3 0.661 107.5 74.9 -55.5 -15.1 11.0 15.8 -1.6 47 47 A E G <> + 0 0 61 -3,-1.0 4,-3.4 1,-0.2 -1,-0.3 0.266 67.3 104.9 -80.5 12.4 11.7 15.0 2.0 48 48 A L H <> S+ 0 0 11 -3,-1.8 4,-3.3 2,-0.2 -1,-0.2 0.881 78.0 45.4 -62.0 -43.0 15.0 13.5 0.7 49 49 A K H <> S+ 0 0 158 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.876 114.7 49.7 -69.7 -35.1 17.2 16.4 1.9 50 50 A K H > S+ 0 0 56 -4,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.977 114.9 43.9 -63.8 -54.2 15.3 16.3 5.3 51 51 A A H >X S+ 0 0 1 -4,-3.4 4,-1.7 1,-0.2 3,-0.5 0.943 114.3 49.2 -55.5 -52.7 15.9 12.5 5.5 52 52 A F H 3X S+ 0 0 19 -4,-3.3 4,-0.6 1,-0.2 -1,-0.2 0.823 108.0 54.6 -59.5 -32.2 19.5 12.7 4.3 53 53 A E H >X S+ 0 0 39 -4,-2.0 4,-1.6 -5,-0.2 3,-0.5 0.850 104.5 56.0 -70.6 -32.1 20.2 15.5 6.9 54 54 A G H XX S+ 0 0 0 -4,-1.8 4,-3.1 -3,-0.5 3,-0.7 0.979 98.2 57.8 -61.5 -57.3 18.9 13.2 9.6 55 55 A F H 3<>S+ 0 0 1 -4,-1.7 5,-2.0 1,-0.3 -1,-0.2 0.704 107.6 52.2 -46.5 -22.5 21.3 10.3 8.9 56 56 A K H X<5S+ 0 0 80 -4,-0.6 3,-0.7 -3,-0.5 -1,-0.3 0.905 112.3 42.3 -80.9 -44.9 24.0 12.9 9.5 57 57 A A H <<5S+ 0 0 0 -4,-1.6 257,-0.2 -3,-0.7 -2,-0.2 0.885 115.6 49.2 -68.1 -41.0 22.7 14.0 12.8 58 58 A L T 3<5S- 0 0 10 -4,-3.1 -1,-0.2 -5,-0.1 254,-0.2 0.449 107.7-128.4 -78.9 0.2 21.9 10.5 14.0 59 59 A K T < 5 - 0 0 83 -3,-0.7 -51,-0.2 -5,-0.4 -3,-0.2 0.871 35.2-172.5 53.7 41.3 25.4 9.4 12.9 60 60 A V < - 0 0 2 -5,-2.0 -1,-0.2 -6,-0.2 -51,-0.2 -0.460 21.8-139.0 -64.3 132.8 24.1 6.5 10.8 61 61 A K - 0 0 62 -53,-1.6 34,-1.4 1,-0.2 2,-0.3 0.690 66.6 -38.6 -71.0 -20.4 27.0 4.5 9.6 62 62 A G E -bC 9 94A 0 -54,-0.6 -52,-1.3 32,-0.2 2,-0.3 -0.911 51.9-148.8 169.3 162.5 25.6 3.9 6.1 63 63 A I E -bC 10 93A 2 30,-2.1 30,-2.7 -2,-0.3 2,-0.4 -0.965 18.5-122.8-148.5 165.9 22.7 3.2 3.9 64 64 A N E -bC 11 92A 2 -54,-2.7 -52,-2.5 -2,-0.3 2,-0.5 -0.895 28.5-145.1-107.3 139.1 21.5 1.6 0.7 65 65 A V E +b 12 0A 0 26,-3.4 2,-0.2 -2,-0.4 -52,-0.2 -0.937 24.5 167.8-113.2 123.4 19.8 3.9 -1.8 66 66 A T > - 0 0 45 -54,-2.2 3,-1.4 -2,-0.5 -52,-0.1 -0.706 36.6 -12.6-124.5 175.8 16.9 2.6 -3.9 67 67 A V T 3 S+ 0 0 83 1,-0.3 -53,-1.7 -2,-0.2 -1,-0.2 -0.190 119.0 21.0 -48.2 135.6 14.2 4.0 -6.2 68 68 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.3 0, 0.0 4,-0.1 -0.511 125.4 45.3-110.0 62.7 13.5 6.8 -6.5 69 69 A F <> + 0 0 0 -3,-1.4 4,-1.5 -57,-0.2 -2,-0.2 0.260 66.2 115.9-136.3 8.8 16.7 8.5 -5.1 70 70 A K T 4 S+ 0 0 15 1,-0.2 20,-2.9 2,-0.1 -3,-0.1 0.597 95.1 26.1 -58.2 -8.6 19.4 6.5 -6.8 71 71 A E T >4 S+ 0 0 81 18,-0.2 3,-2.5 2,-0.1 -1,-0.2 0.715 108.8 65.5-120.4 -47.1 20.3 9.8 -8.5 72 72 A E T 3> S+ 0 0 82 1,-0.3 4,-0.5 2,-0.2 -2,-0.1 0.729 94.0 66.2 -52.8 -25.7 19.2 12.7 -6.2 73 73 A I T 3< S+ 0 0 3 -4,-1.5 -1,-0.3 1,-0.2 3,-0.1 0.658 84.3 76.2 -73.0 -15.4 21.8 11.6 -3.6 74 74 A I T X4 S+ 0 0 48 -3,-2.5 3,-1.5 1,-0.2 -1,-0.2 0.904 90.8 49.5 -64.6 -45.5 24.6 12.5 -5.9 75 75 A P T 34 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.787 109.9 55.9 -65.3 -24.7 24.5 16.3 -5.5 76 76 A L T 3< S+ 0 0 55 -4,-0.5 2,-0.4 -3,-0.1 24,-0.2 0.269 90.2 96.5 -91.7 11.8 24.5 15.7 -1.7 77 77 A L < - 0 0 21 -3,-1.5 24,-0.2 1,-0.1 3,-0.1 -0.827 63.1-149.4-110.5 146.0 27.6 13.7 -1.5 78 78 A D S S+ 0 0 88 22,-1.6 2,-0.3 -2,-0.4 23,-0.2 0.442 92.2 16.1 -82.3 -2.5 31.2 14.7 -0.6 79 79 A Y E -d 101 0A 82 21,-1.0 23,-2.0 -5,-0.1 2,-0.3 -0.951 54.1-173.0-168.4 149.5 32.2 11.9 -2.9 80 80 A V E -d 102 0A 10 -2,-0.3 5,-0.4 21,-0.2 23,-0.2 -0.787 39.0-116.9-149.6 96.9 30.9 9.5 -5.6 81 81 A E > - 0 0 60 21,-2.4 4,-2.0 -2,-0.3 3,-0.3 0.113 32.3-106.4 -33.0 146.2 33.3 6.8 -6.7 82 82 A D H >> S+ 0 0 113 1,-0.2 4,-2.9 2,-0.2 3,-0.6 0.922 120.5 49.2 -45.8 -58.5 34.3 7.1 -10.4 83 83 A T H 3> S+ 0 0 26 1,-0.3 4,-3.2 2,-0.2 -1,-0.2 0.869 109.2 55.0 -51.9 -38.9 32.2 4.1 -11.6 84 84 A A H 3>>S+ 0 0 0 -3,-0.3 4,-2.6 2,-0.2 5,-1.3 0.903 110.1 44.8 -62.2 -41.1 29.3 5.7 -9.7 85 85 A K H <<5S+ 0 0 110 -4,-2.0 -2,-0.2 -3,-0.6 -1,-0.2 0.964 113.7 50.1 -63.8 -54.6 29.7 9.0 -11.6 86 86 A E H <5S+ 0 0 103 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.928 115.4 43.2 -46.4 -54.9 30.1 7.1 -14.8 87 87 A I H <5S- 0 0 0 -4,-3.2 -1,-0.2 -5,-0.2 -2,-0.2 0.863 102.9-135.8 -62.8 -39.8 27.0 5.1 -14.1 88 88 A G T <5S+ 0 0 9 -4,-2.6 2,-0.3 -5,-0.2 -3,-0.2 0.723 70.1 79.4 87.9 23.0 25.1 8.2 -12.9 89 89 A A < - 0 0 0 -5,-1.3 2,-0.4 47,-0.1 -18,-0.2 -0.973 57.1-153.5-162.3 146.3 23.5 6.5 -9.9 90 90 A V + 0 0 0 -20,-2.9 14,-0.2 -2,-0.3 -17,-0.2 -0.977 19.1 164.7-126.9 136.3 24.4 5.4 -6.3 91 91 A N S S+ 0 0 2 12,-1.3 -26,-3.4 -2,-0.4 2,-0.4 0.488 70.5 57.7-121.7 -16.8 22.8 2.6 -4.3 92 92 A T E -CE 64 103A 0 11,-1.4 11,-1.9 -28,-0.3 2,-0.4 -0.986 60.7-179.7-122.9 128.4 25.5 2.3 -1.5 93 93 A V E -CE 63 102A 3 -30,-2.7 -30,-2.1 -2,-0.4 2,-0.3 -0.993 6.0-165.3-130.6 130.4 26.5 5.2 0.8 94 94 A K E -CE 62 101A 33 7,-2.2 7,-2.0 -2,-0.4 2,-0.4 -0.730 8.9-144.5-111.0 161.2 29.1 5.2 3.5 95 95 A F E + E 0 100A 18 -34,-1.4 2,-0.3 -2,-0.3 5,-0.2 -0.976 28.6 150.9-133.0 120.0 29.7 7.7 6.4 96 96 A E S S+ 0 0 91 3,-1.3 3,-0.3 -2,-0.4 -2,-0.1 -0.919 76.4 2.8-149.5 116.9 33.1 8.6 7.8 97 97 A N S S- 0 0 143 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.871 124.7 -67.1 75.5 39.1 33.8 12.0 9.3 98 98 A G S S+ 0 0 60 1,-0.2 2,-0.5 -42,-0.1 -1,-0.2 0.773 108.5 126.9 52.6 26.4 30.3 13.2 8.8 99 99 A K - 0 0 97 -3,-0.3 -3,-1.3 -22,-0.0 2,-0.8 -0.967 58.8-135.6-119.9 120.7 31.0 13.1 5.1 100 100 A A E - E 0 95A 2 -2,-0.5 -22,-1.6 -24,-0.2 -21,-1.0 -0.640 20.8-168.3 -81.4 108.0 28.7 11.1 2.7 101 101 A Y E -dE 79 94A 64 -7,-2.0 -7,-2.2 -2,-0.8 2,-0.3 -0.776 11.2-144.9 -95.1 135.7 30.7 9.0 0.2 102 102 A G E +dE 80 93A 0 -23,-2.0 -21,-2.4 -2,-0.4 2,-0.3 -0.719 23.5 160.7-106.3 153.8 28.8 7.4 -2.7 103 103 A Y E - E 0 92A 52 -11,-1.9 -11,-1.4 -2,-0.3 -12,-1.3 -0.915 29.7-130.4-152.8 177.1 29.2 4.1 -4.5 104 104 A N + 0 0 5 -2,-0.3 4,-0.1 -14,-0.2 -14,-0.1 -0.945 25.4 163.6-141.6 115.2 27.3 1.7 -6.8 105 105 A T > + 0 0 1 -2,-0.4 4,-2.1 2,-0.1 3,-0.3 0.488 61.5 87.9-106.3 -8.6 27.2 -2.0 -6.1 106 106 A D H > S+ 0 0 14 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.912 84.7 50.1 -57.9 -52.4 24.3 -2.7 -8.4 107 107 A W H > S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.813 112.6 50.3 -60.2 -27.4 26.3 -3.3 -11.6 108 108 A I H > S+ 0 0 44 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.881 111.5 47.6 -76.2 -37.7 28.4 -5.8 -9.6 109 109 A G H X S+ 0 0 0 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.908 114.3 46.1 -67.5 -42.8 25.4 -7.5 -8.3 110 110 A F H X S+ 0 0 2 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.908 112.9 50.1 -65.9 -44.1 23.8 -7.8 -11.8 111 111 A L H X S+ 0 0 23 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.946 108.7 50.0 -61.3 -52.7 27.0 -8.9 -13.4 112 112 A K H < S+ 0 0 72 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.850 114.0 47.7 -55.1 -36.3 27.7 -11.7 -10.9 113 113 A S H >< S+ 0 0 6 -4,-1.4 3,-1.7 -5,-0.2 4,-0.3 0.953 111.3 48.9 -68.7 -50.6 24.2 -13.0 -11.4 114 114 A L H >X S+ 0 0 8 -4,-2.6 4,-2.8 1,-0.3 3,-1.6 0.839 103.3 60.6 -57.7 -40.4 24.3 -12.8 -15.2 115 115 A K T 3< S+ 0 0 95 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.467 91.6 71.0 -69.7 -0.5 27.6 -14.7 -15.3 116 116 A S T <4 S+ 0 0 96 -3,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.711 115.6 20.6 -85.7 -23.1 25.8 -17.6 -13.6 117 117 A L T <4 S+ 0 0 53 -3,-1.6 -2,-0.2 -4,-0.3 -3,-0.1 0.652 134.2 38.5-112.3 -34.7 23.8 -18.3 -16.8 118 118 A I < - 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0 0 2 -2,-1.4 4,-2.2 -4,-0.2 3,-0.6 0.021 34.8 -98.0 -58.8 172.6 27.6 6.6 43.8 490 220 B K H 3> S+ 0 0 98 1,-0.2 4,-4.1 2,-0.2 5,-0.3 0.887 123.8 62.2 -62.3 -40.0 29.9 7.5 46.6 491 221 B L H 3> S+ 0 0 1 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.824 109.1 41.4 -55.9 -33.6 27.1 9.5 48.2 492 222 B L H <> S+ 0 0 3 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.881 115.4 49.2 -80.5 -41.5 25.1 6.3 48.6 493 223 B K H X S+ 0 0 122 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.963 114.9 45.8 -57.7 -53.5 28.1 4.2 49.6 494 224 B K H X S+ 0 0 29 -4,-4.1 4,-0.9 1,-0.2 -1,-0.2 0.796 112.4 50.6 -59.4 -36.3 28.9 6.9 52.2 495 225 B A H <>S+ 0 0 0 -4,-1.2 5,-2.2 -5,-0.3 -1,-0.2 0.827 106.1 53.4 -75.1 -34.7 25.3 7.1 53.4 496 226 B K H ><5S+ 0 0 121 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.840 101.8 61.7 -68.7 -30.1 24.9 3.4 53.9 497 227 B E H 3<5S+ 0 0 134 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.894 103.3 49.5 -58.9 -40.5 28.1 3.6 56.0 498 228 B K T 3<5S- 0 0 60 -4,-0.9 -1,-0.3 -3,-0.1 -2,-0.2 0.297 122.7-109.4 -82.4 8.4 26.2 5.9 58.4 499 229 B G T < 5 + 0 0 48 -3,-1.8 -3,-0.2 1,-0.2 2,-0.2 0.740 69.5 145.9 70.2 25.6 23.3 3.4 58.5 500 230 B A < - 0 0 4 -5,-2.2 2,-0.2 -8,-0.1 -1,-0.2 -0.533 56.0 -96.3 -93.9 158.8 20.9 5.6 56.4 501 231 B K E -t 480 0E 104 -22,-1.7 -20,-3.2 -24,-0.4 2,-0.3 -0.541 46.3-169.0 -74.3 137.6 18.2 4.5 53.9 502 232 B L E -t 481 0E 50 -2,-0.2 2,-0.3 -22,-0.2 -20,-0.2 -0.951 17.9-176.6-132.4 150.6 19.4 4.6 50.3 503 233 B L E -t 482 0E 18 -22,-1.9 -20,-2.3 -2,-0.3 2,-0.1 -0.969 13.4-153.0-146.5 124.1 17.9 4.4 46.8 504 234 B D - 0 0 57 -2,-0.3 4,-0.4 -22,-0.2 -18,-0.2 -0.273 35.3 -97.3 -86.6-178.0 19.8 4.4 43.5 505 235 B G S > S+ 0 0 1 -20,-3.1 4,-2.2 -18,-0.4 -19,-0.3 0.502 97.5 92.2 -80.9 -3.2 18.5 5.6 40.1 506 236 B L H > S+ 0 0 24 -20,-0.4 4,-2.3 -21,-0.3 5,-0.2 0.953 84.4 48.4 -58.5 -54.9 17.5 2.1 38.7 507 237 B P H > S+ 0 0 22 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.925 113.8 48.4 -51.2 -46.1 13.9 2.1 39.9 508 238 B M H > S+ 0 0 21 -4,-0.4 4,-3.2 1,-0.2 5,-0.3 0.930 109.8 50.8 -58.4 -51.2 13.3 5.6 38.5 509 239 B L H X S+ 0 0 34 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.864 113.6 46.5 -54.9 -40.8 14.9 4.9 35.1 510 240 B L H X S+ 0 0 0 -4,-2.3 4,-3.6 -5,-0.2 5,-0.3 0.955 113.4 46.1 -71.2 -50.2 12.7 1.7 34.8 511 241 B W H X S+ 0 0 58 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.920 112.7 50.4 -59.3 -44.9 9.4 3.4 35.8 512 242 B Q H X S+ 0 0 9 -4,-3.2 4,-3.2 -5,-0.2 -1,-0.2 0.976 115.6 43.3 -58.6 -51.1 10.0 6.4 33.6 513 243 B G H X S+ 0 0 0 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.901 111.9 51.7 -59.2 -45.4 10.7 4.1 30.7 514 244 B I H X S+ 0 0 0 -4,-3.6 4,-1.3 2,-0.2 -1,-0.3 0.888 112.7 49.5 -58.9 -35.3 7.9 1.7 31.5 515 245 B E H >X S+ 0 0 37 -4,-2.6 4,-2.0 -5,-0.3 3,-1.1 0.974 107.3 51.3 -65.3 -54.8 5.8 4.9 31.5 516 246 B A H 3X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.3 -2,-0.2 0.873 108.4 54.6 -50.4 -38.1 7.2 6.1 28.2 517 247 B F H 3X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 6,-0.7 0.832 104.3 53.4 -66.4 -33.7 6.2 2.7 26.8 518 248 B K H > - 0 0 40 0, 0.0 3,-2.1 0, 0.0 4,-1.1 -0.322 20.0-128.8 -62.1 134.5 5.5 -5.5 34.2 527 257 B Y H 3> S+ 0 0 49 1,-0.3 4,-2.9 2,-0.2 5,-0.1 0.809 107.2 61.4 -53.5 -33.7 8.3 -3.8 36.1 528 258 B S H 3> S+ 0 0 74 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.742 96.1 61.0 -69.2 -19.6 10.1 -7.2 36.5 529 259 B V H <> S+ 0 0 31 -3,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.958 113.2 35.9 -68.3 -48.1 10.3 -7.5 32.7 530 260 B A H X S+ 0 0 0 -4,-1.1 4,-1.1 2,-0.2 -2,-0.2 0.884 116.6 55.6 -69.6 -39.0 12.4 -4.3 32.6 531 261 B E H >X S+ 0 0 62 -4,-2.9 4,-1.3 1,-0.2 3,-0.6 0.933 108.5 46.3 -60.4 -48.7 14.1 -5.2 35.9 532 262 B R H 3X S+ 0 0 149 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.870 101.7 65.1 -62.9 -40.3 15.4 -8.6 34.7 533 263 B S H 3< S+ 0 0 9 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.853 109.9 39.0 -53.2 -34.9 16.6 -7.2 31.4 534 264 B V H X< S+ 0 0 1 -4,-1.1 3,-1.3 -3,-0.6 4,-0.4 0.757 107.2 63.6 -85.2 -26.8 19.2 -5.2 33.3 535 265 B R H >< S+ 0 0 136 -4,-1.3 3,-0.7 1,-0.3 -2,-0.2 0.748 96.3 61.2 -67.5 -21.5 19.8 -8.0 35.8 536 266 B D T 3< S+ 0 0 91 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.666 87.9 71.3 -76.8 -19.1 21.1 -9.9 32.7 537 267 B L T < 0 0 94 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.755 360.0 360.0 -68.0 -24.0 23.8 -7.3 32.3 538 268 B R < 0 0 207 -3,-0.7 -1,-0.3 -4,-0.4 -4,-0.0 -0.563 360.0 360.0-101.1 360.0 25.4 -8.7 35.4