==== 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 TRANSFERASE 09-MAY-07 2PU8 . COMPND 2 MOLECULE: METHYLTHIORIBOSE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR S.-Y.KU . 737 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28378.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 550 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 3 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 . 1 0.1 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 . 30 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 339 46.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.5 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 2 0 1 2 2 0 5 2 0 0 0 4 2 2 0 0 0 2 0 0 0 2 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 3 4 5 1 0 1 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 . 2 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 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 7 A P 0 0 178 0, 0.0 86,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 134.1 -49.0 -19.9 9.0 2 8 A L + 0 0 97 2,-0.0 2,-0.1 0, 0.0 86,-0.1 0.717 360.0 115.2 -77.5 -23.1 -49.7 -21.7 12.3 3 9 A Y + 0 0 56 84,-0.1 2,-0.3 1,-0.0 85,-0.1 -0.270 31.8 159.3 -60.5 125.4 -52.7 -23.7 11.2 4 10 A E - 0 0 144 84,-0.1 2,-0.2 -2,-0.1 -2,-0.0 -0.980 41.9-115.3-141.5 134.6 -52.3 -27.5 11.1 5 11 A T - 0 0 78 -2,-0.3 5,-0.1 1,-0.1 43,-0.1 -0.487 37.0-129.6 -69.1 132.0 -55.2 -30.0 11.1 6 12 A L - 0 0 19 -2,-0.2 2,-0.3 82,-0.2 -1,-0.1 -0.312 21.5-169.2 -77.6 160.7 -55.1 -32.2 14.3 7 13 A N > - 0 0 76 -2,-0.1 4,-2.6 22,-0.0 5,-0.2 -0.836 46.7 -83.5-133.4 179.2 -55.3 -36.0 14.7 8 14 A E H > S+ 0 0 86 -2,-0.3 4,-1.3 1,-0.2 5,-0.1 0.843 130.9 42.2 -52.0 -40.4 -55.8 -38.3 17.7 9 15 A S H > S+ 0 0 65 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.936 113.0 51.6 -73.1 -49.3 -52.0 -38.0 18.6 10 16 A S H > S+ 0 0 44 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.861 109.3 53.1 -49.7 -42.9 -51.7 -34.3 17.9 11 17 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.888 108.7 46.5 -68.0 -42.6 -54.7 -33.7 20.2 12 18 A V H < S+ 0 0 46 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.884 110.8 54.0 -66.7 -37.4 -53.3 -35.6 23.2 13 19 A A H < S+ 0 0 86 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.878 111.0 46.5 -61.3 -40.0 -50.0 -33.8 22.7 14 20 A L H < 0 0 71 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.973 360.0 360.0 -67.1 -55.7 -51.8 -30.5 22.9 15 21 A A < 0 0 72 -4,-2.5 -2,-0.2 -5,-0.1 -1,-0.2 0.884 360.0 360.0 -47.9 360.0 -53.9 -31.4 25.9 16 ! 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 17 33 A L 0 0 115 0, 0.0 2,-0.3 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 161.9 -54.8 -41.3 28.3 18 34 A T E -A 34 0A 88 16,-2.5 16,-2.8 2,-0.0 2,-0.4 -0.936 360.0-152.5-133.2 153.3 -56.7 -42.2 25.0 19 35 A C E -A 33 0A 29 -2,-0.3 2,-0.4 14,-0.2 14,-0.2 -0.984 10.1-179.2-135.4 132.9 -58.3 -40.3 22.2 20 36 A Q E -A 32 0A 49 12,-2.0 12,-2.4 -2,-0.4 2,-0.5 -0.996 26.8-131.9-129.8 128.8 -61.2 -40.9 19.8 21 37 A E E +A 31 0A 66 -2,-0.4 10,-0.2 10,-0.2 8,-0.0 -0.679 32.5 168.2 -75.5 123.7 -62.4 -38.5 17.1 22 38 A I + 0 0 91 8,-3.0 9,-0.1 -2,-0.5 -1,-0.1 0.125 7.9 161.0-128.1 19.1 -66.2 -38.4 17.5 23 39 A G - 0 0 18 7,-0.3 6,-0.1 1,-0.1 -2,-0.0 -0.190 27.9-156.0 -55.3 128.0 -67.4 -35.5 15.3 24 40 A D S S+ 0 0 111 5,-0.0 -1,-0.1 2,-0.0 5,-0.0 0.977 77.3 31.6 -69.1 -60.4 -71.1 -35.5 14.3 25 41 A G S S- 0 0 60 1,-0.0 0, 0.0 3,-0.0 0, 0.0 0.228 86.7-114.4 -75.3-156.2 -70.9 -33.4 11.1 26 42 A N S S+ 0 0 91 3,-0.1 -1,-0.0 22,-0.0 -3,-0.0 0.377 101.4 70.5-122.5 -2.7 -68.0 -33.3 8.7 27 43 A L S S+ 0 0 43 1,-0.1 21,-2.6 20,-0.1 2,-0.4 0.636 99.1 45.7 -90.9 -16.1 -67.0 -29.6 9.1 28 44 A N E - B 0 47A 31 19,-0.2 2,-0.4 2,-0.0 19,-0.2 -0.979 67.6-141.5-129.7 140.6 -65.5 -30.0 12.7 29 45 A Y E - B 0 46A 73 17,-3.3 17,-2.6 -2,-0.4 2,-0.4 -0.817 16.2-167.1 -90.2 140.1 -63.2 -32.5 14.4 30 46 A V E - B 0 45A 29 -2,-0.4 -8,-3.0 15,-0.2 2,-0.7 -0.945 3.1-163.9-128.6 108.6 -64.2 -33.3 18.0 31 47 A F E -AB 21 44A 3 13,-2.9 13,-2.7 -2,-0.4 2,-0.6 -0.855 3.8-157.8 -98.8 114.4 -61.4 -35.2 19.9 32 48 A H E -AB 20 43A 36 -12,-2.4 -12,-2.0 -2,-0.7 2,-0.5 -0.824 8.6-164.7 -87.3 121.4 -62.6 -36.9 23.1 33 49 A I E -AB 19 42A 6 9,-2.9 9,-1.6 -2,-0.6 2,-0.5 -0.957 5.0-171.4-113.3 121.3 -59.7 -37.4 25.5 34 50 A Y E -AB 18 41A 87 -16,-2.8 -16,-2.5 -2,-0.5 2,-0.2 -0.959 3.0-163.8-117.9 128.1 -60.2 -39.8 28.3 35 51 A D - 0 0 10 5,-2.5 -2,-0.0 -2,-0.5 7,-0.0 -0.643 16.5-158.2-108.1 163.4 -57.8 -40.3 31.2 36 52 A Q S S+ 0 0 132 -2,-0.2 3,-0.2 3,-0.1 -1,-0.0 0.011 79.6 79.4-136.0 30.6 -57.4 -43.1 33.8 37 53 A E S S- 0 0 160 1,-0.8 2,-0.3 3,-0.1 -1,-0.0 0.792 126.0 -2.4 -85.8 -54.7 -55.4 -41.4 36.7 38 54 A H S S- 0 0 62 2,-0.1 -1,-0.8 0, 0.0 -3,-0.1 -0.842 91.8-104.7-114.5 164.0 -58.8 -40.0 37.5 39 55 A D S S+ 0 0 76 -2,-0.3 -3,-0.1 -3,-0.2 0, 0.0 0.099 74.3 145.7 -76.8 28.4 -61.8 -40.8 35.3 40 56 A R - 0 0 59 -6,-0.1 -5,-2.5 1,-0.0 2,-0.3 -0.162 27.3-170.0 -66.7 156.7 -61.4 -37.2 33.9 41 57 A A E -B 34 0A 38 -7,-0.2 54,-0.4 54,-0.1 2,-0.3 -0.920 10.3-168.0-148.8 170.5 -62.2 -36.2 30.3 42 58 A L E -B 33 0A 42 -9,-1.6 -9,-2.9 -2,-0.3 2,-0.5 -0.987 15.0-137.2-162.4 148.6 -61.9 -33.4 27.8 43 59 A I E -BC 32 93A 15 50,-2.5 50,-2.9 -2,-0.3 2,-0.6 -0.978 9.4-168.0-116.5 127.5 -63.0 -32.2 24.4 44 60 A I E -BC 31 92A 2 -13,-2.7 -13,-2.9 -2,-0.5 2,-0.4 -0.943 13.6-168.2-110.7 108.4 -60.8 -30.6 21.8 45 61 A K E -BC 30 91A 11 46,-2.9 46,-2.5 -2,-0.6 2,-0.4 -0.768 6.3-178.8 -94.1 137.4 -62.8 -29.2 18.9 46 62 A Q E -BC 29 90A 0 -17,-2.6 -17,-3.3 -2,-0.4 2,-0.3 -0.992 25.1-127.8-138.5 134.8 -61.2 -28.0 15.7 47 63 A A E -B 28 0A 2 42,-1.9 -19,-0.2 -2,-0.4 10,-0.1 -0.580 22.6-146.1 -74.0 133.0 -62.7 -26.4 12.5 48 64 A V - 0 0 4 -21,-2.6 7,-0.2 -2,-0.3 -22,-0.0 -0.912 13.8-173.2-103.9 129.6 -61.7 -28.2 9.3 49 65 A P 0 0 56 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.951 360.0 360.0 -78.3 -51.0 -61.2 -26.0 6.2 50 66 A Y 0 0 221 4,-0.1 5,-0.1 -23,-0.0 -2,-0.1 0.582 360.0 360.0 -28.7 360.0 -60.6 -28.3 3.1 51 ! 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 52 73 A S 0 0 103 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 151.6 -70.1 -29.3 2.7 53 74 A W - 0 0 61 1,-0.0 2,-0.4 2,-0.0 102,-0.0 -0.746 360.0-113.8 -74.1 124.2 -70.8 -25.6 2.7 54 75 A P + 0 0 110 0, 0.0 2,-0.4 0, 0.0 -4,-0.1 -0.520 51.2 169.6 -70.0 120.5 -67.4 -24.0 2.1 55 76 A L - 0 0 16 -6,-0.4 2,-0.0 -2,-0.4 97,-0.0 -0.990 33.1-119.4-139.7 138.9 -66.6 -22.1 5.4 56 77 A T > - 0 0 69 -2,-0.4 3,-0.7 1,-0.1 -8,-0.1 -0.269 27.2-119.4 -73.9 166.4 -63.6 -20.4 6.9 57 78 A I T > S+ 0 0 36 1,-0.2 3,-1.6 2,-0.1 4,-0.4 0.430 93.4 95.4 -87.9 2.3 -62.2 -21.5 10.2 58 79 A D T >> + 0 0 72 1,-0.3 4,-1.6 2,-0.2 3,-1.0 0.727 65.1 78.2 -64.3 -25.4 -62.9 -18.1 11.8 59 80 A R H <> S+ 0 0 5 -3,-0.7 4,-3.0 1,-0.3 -1,-0.3 0.770 84.6 64.2 -54.2 -28.9 -66.1 -19.6 13.2 60 81 A A H <> S+ 0 0 7 -3,-1.6 4,-2.2 2,-0.2 -1,-0.3 0.863 101.2 48.9 -63.6 -39.9 -64.0 -21.2 15.8 61 82 A R H <> S+ 0 0 55 -3,-1.0 4,-2.1 -4,-0.4 -2,-0.2 0.922 112.9 47.8 -63.5 -45.7 -63.0 -17.8 17.2 62 83 A I H X S+ 0 0 1 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.941 112.5 49.9 -58.2 -49.2 -66.7 -16.8 17.2 63 84 A E H X S+ 0 0 3 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.908 112.9 43.1 -60.3 -50.9 -67.7 -20.0 19.0 64 85 A S H X S+ 0 0 5 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.925 116.4 48.4 -63.0 -45.4 -65.1 -19.9 21.8 65 86 A S H X S+ 0 0 28 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.890 112.6 48.6 -57.9 -44.3 -65.7 -16.2 22.4 66 87 A A H X S+ 0 0 1 -4,-2.7 4,-2.9 -5,-0.2 -2,-0.2 0.922 111.3 49.9 -63.6 -45.4 -69.5 -16.6 22.4 67 88 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.876 111.1 49.2 -60.1 -42.2 -69.2 -19.6 24.9 68 89 A I H X S+ 0 0 97 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.902 112.5 48.0 -64.1 -43.4 -66.9 -17.5 27.2 69 90 A R H >X S+ 0 0 60 -4,-2.2 3,-0.8 2,-0.2 4,-0.6 0.924 112.3 48.3 -62.3 -47.0 -69.4 -14.6 27.1 70 91 A Q H >X S+ 0 0 14 -4,-2.9 4,-2.9 1,-0.2 3,-1.4 0.916 106.2 59.3 -57.7 -43.6 -72.4 -16.9 27.8 71 92 A G H 3< S+ 0 0 23 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.676 92.4 67.3 -61.9 -20.8 -70.4 -18.4 30.7 72 93 A E H << S+ 0 0 75 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.848 118.5 21.0 -65.3 -33.0 -70.1 -15.1 32.4 73 94 A H H << S+ 0 0 59 -3,-1.4 -2,-0.2 -4,-0.6 -3,-0.1 0.783 139.9 24.3-107.9 -37.8 -73.9 -15.0 33.0 74 95 A V >< + 0 0 0 -4,-2.9 3,-2.2 -5,-0.1 4,-0.3 -0.490 63.1 158.2-127.7 63.3 -75.0 -18.7 32.8 75 96 A P G > S+ 0 0 84 0, 0.0 3,-0.6 0, 0.0 -4,-0.1 0.766 76.4 57.5 -62.3 -22.3 -71.9 -20.8 33.6 76 97 A H G 3 S+ 0 0 88 1,-0.2 149,-0.3 -3,-0.1 -5,-0.1 0.480 104.5 52.0 -82.3 -5.3 -74.2 -23.8 34.5 77 98 A L G < S+ 0 0 4 -3,-2.2 150,-3.5 -7,-0.1 -1,-0.2 0.286 107.2 48.4-117.1 8.0 -75.9 -23.8 31.0 78 99 A V S < S- 0 0 3 -3,-0.6 150,-0.1 -4,-0.3 2,-0.1 -0.975 91.4 -93.1-142.9 150.6 -72.8 -23.9 28.7 79 100 A P - 0 0 4 0, 0.0 2,-0.2 0, 0.0 -8,-0.1 -0.405 45.3-109.6 -64.4 146.0 -69.7 -26.0 28.5 80 101 A R - 0 0 44 15,-0.1 14,-2.7 -2,-0.1 2,-0.5 -0.547 26.8-139.9 -72.1 140.3 -66.6 -24.6 30.3 81 102 A V E +D 93 0A 36 12,-0.2 12,-0.3 -2,-0.2 3,-0.1 -0.925 22.8 176.2-106.9 125.5 -63.8 -23.4 27.9 82 103 A F E - 0 0 125 10,-2.7 2,-0.3 -2,-0.5 11,-0.2 0.706 66.8 -5.0 -98.0 -26.6 -60.3 -24.2 29.1 83 104 A Y E -D 92 0A 131 9,-1.4 9,-3.6 2,-0.0 -1,-0.4 -0.950 56.2-170.1-168.9 143.5 -58.3 -22.9 26.1 84 105 A S E -D 91 0A 49 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.995 4.4-168.0-143.8 148.9 -58.8 -21.5 22.6 85 106 A D E >> -D 90 0A 30 5,-2.4 5,-2.1 -2,-0.3 4,-0.6 -0.947 7.9-161.3-139.5 114.8 -56.5 -20.7 19.6 86 107 A T T 45S+ 0 0 70 -2,-0.4 3,-0.3 3,-0.2 -25,-0.2 0.911 91.9 44.4 -62.4 -48.3 -57.8 -18.6 16.7 87 108 A E T 45S+ 0 0 121 1,-0.3 -1,-0.2 2,-0.1 -84,-0.1 0.860 118.0 43.7 -71.8 -35.2 -55.1 -19.7 14.1 88 109 A M T 45S- 0 0 31 -85,-0.1 -1,-0.3 2,-0.1 -2,-0.2 0.563 104.4-136.0 -78.2 -10.4 -55.4 -23.4 15.0 89 110 A A T <5 + 0 0 1 -4,-0.6 -42,-1.9 -3,-0.3 2,-0.4 0.861 54.1 148.3 54.7 41.2 -59.2 -22.9 15.1 90 111 A V E < -CD 46 85A 10 -5,-2.1 -5,-2.4 -44,-0.2 2,-0.4 -0.843 34.3-174.3-112.0 138.2 -59.2 -24.9 18.3 91 112 A T E -CD 45 84A 2 -46,-2.5 -46,-2.9 -2,-0.4 2,-0.6 -0.974 10.6-158.2-129.0 119.9 -61.5 -24.8 21.3 92 113 A V E +CD 44 83A 15 -9,-3.6 -10,-2.7 -2,-0.4 -9,-1.4 -0.864 31.8 158.2 -94.7 123.8 -60.7 -27.0 24.3 93 114 A M E -CD 43 81A 14 -50,-2.9 -50,-2.5 -2,-0.6 -12,-0.2 -0.889 41.8 -64.9-144.7 169.5 -63.8 -27.5 26.4 94 115 A E - 0 0 64 -14,-2.7 2,-0.5 -2,-0.3 -52,-0.2 -0.210 51.0-116.2 -53.2 137.5 -65.7 -29.5 29.0 95 116 A D + 0 0 29 -54,-0.4 3,-0.1 1,-0.1 -1,-0.1 -0.705 33.1 174.2 -79.4 126.1 -66.8 -33.1 28.1 96 117 A L > + 0 0 9 -2,-0.5 3,-1.8 1,-0.1 -1,-0.1 0.021 38.6 121.9-119.7 27.3 -70.5 -33.5 27.9 97 118 A S T 3 + 0 0 61 1,-0.3 -1,-0.1 122,-0.0 -2,-0.0 0.688 65.7 67.7 -60.4 -26.8 -70.6 -37.1 26.6 98 119 A H T 3 S+ 0 0 117 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.557 96.6 70.3 -71.4 -11.7 -72.6 -38.3 29.6 99 120 A L S < S- 0 0 14 -3,-1.8 2,-0.4 122,-0.1 122,-0.2 -0.505 80.0-126.3 -99.7 174.9 -75.5 -36.2 28.3 100 121 A K E -E 220 0B 79 120,-2.3 120,-3.4 -2,-0.2 2,-0.1 -0.952 28.6-101.2-125.3 139.4 -77.7 -36.7 25.2 101 122 A I E > -E 219 0B 50 -2,-0.4 4,-2.4 118,-0.2 118,-0.2 -0.426 35.9-132.1 -55.3 127.6 -78.5 -34.4 22.3 102 123 A A H > S+ 0 0 0 116,-2.8 4,-2.8 113,-0.5 5,-0.2 0.871 103.4 54.2 -58.2 -41.3 -82.0 -33.0 23.2 103 124 A R H > S+ 0 0 23 112,-1.7 4,-2.1 115,-0.3 -1,-0.2 0.936 110.9 46.9 -57.0 -48.3 -83.5 -33.7 19.8 104 125 A K H > S+ 0 0 124 1,-0.2 4,-1.7 111,-0.2 -2,-0.2 0.938 114.1 47.3 -58.5 -50.0 -82.4 -37.3 19.9 105 126 A G H <>S+ 0 0 0 -4,-2.4 5,-2.6 1,-0.2 4,-0.4 0.886 110.4 51.9 -60.6 -41.0 -83.7 -37.8 23.5 106 127 A L H ><5S+ 0 0 1 -4,-2.8 3,-1.0 1,-0.2 -1,-0.2 0.899 108.9 49.9 -64.4 -41.0 -87.1 -36.1 22.6 107 128 A I H 3<5S+ 0 0 66 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.820 107.6 55.3 -65.1 -33.9 -87.6 -38.4 19.6 108 129 A E T 3<5S- 0 0 95 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.571 128.5-102.0 -72.0 -12.8 -86.8 -41.3 21.9 109 130 A G T < 5S+ 0 0 40 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.474 70.4 148.7 101.6 3.4 -89.6 -40.1 24.2 110 131 A E < - 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0 0 129 -2,-0.3 4,-2.4 1,-0.1 3,-0.4 -0.436 40.8-122.3 -58.4 136.4 -72.8 1.2 27.5 137 158 A P H > S+ 0 0 35 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.844 111.1 55.3 -57.1 -35.1 -73.5 1.8 23.8 138 159 A K H > S+ 0 0 91 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.867 109.8 46.7 -64.3 -38.1 -69.8 2.3 23.0 139 160 A V H > S+ 0 0 68 -3,-0.4 4,-1.7 2,-0.2 3,-0.5 0.939 112.8 49.0 -67.7 -45.1 -68.9 -1.1 24.6 140 161 A K H X S+ 0 0 5 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.891 105.0 59.0 -63.9 -38.9 -71.7 -2.8 22.7 141 162 A K H X S+ 0 0 20 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.835 105.2 49.0 -60.1 -35.4 -70.6 -1.2 19.4 142 163 A Q H X S+ 0 0 102 -4,-1.1 4,-2.3 -3,-0.5 -1,-0.2 0.877 108.7 53.8 -71.2 -36.9 -67.1 -2.8 19.7 143 164 A L H X S+ 0 0 16 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.812 101.9 58.2 -62.3 -35.0 -68.8 -6.2 20.4 144 165 A V H < S+ 0 0 21 -4,-1.9 4,-0.4 2,-0.2 91,-0.3 0.924 109.8 45.3 -59.2 -43.4 -70.9 -5.9 17.2 145 166 A K H >< S+ 0 0 64 -4,-1.2 3,-1.2 1,-0.2 -2,-0.2 0.954 113.0 49.3 -63.1 -49.5 -67.5 -5.6 15.4 146 167 A Q H 3< S+ 0 0 81 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.861 116.4 41.8 -61.6 -37.6 -65.9 -8.5 17.3 147 168 A F T 3< S+ 0 0 0 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.313 76.3 135.8 -99.9 10.5 -68.9 -10.8 16.7 148 169 A T < - 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0 0 40 -2,-0.8 2,-0.3 -4,-0.1 -5,-0.2 -0.357 20.4-122.4 -89.9 172.5 -80.3 25.0 19.7 696 348 B V >> - 0 0 4 -7,-0.7 4,-2.0 -2,-0.1 3,-0.6 -0.920 13.4-131.3-115.3 148.0 -81.1 26.4 16.2 697 349 B A H 3> S+ 0 0 46 -2,-0.3 4,-1.9 1,-0.2 5,-0.1 0.778 101.5 73.4 -69.1 -25.4 -80.9 30.0 15.2 698 350 B D H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.920 111.1 26.9 -50.4 -49.5 -84.4 29.8 13.7 699 351 B L H X4 S+ 0 0 0 -3,-0.6 3,-1.0 2,-0.1 -2,-0.2 0.863 118.6 55.6 -83.6 -41.4 -85.9 29.7 17.2 700 352 B D H 3< S+ 0 0 57 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.771 108.0 48.9 -69.2 -24.8 -83.3 31.6 19.2 701 353 B T T 3< S+ 0 0 85 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.1 0.436 80.9 120.2 -97.4 0.3 -83.4 34.7 17.0 702 354 B I < - 0 0 11 -3,-1.0 6,-0.2 -5,-0.1 -77,-0.1 -0.434 60.8-117.3 -59.0 132.6 -87.3 35.0 17.0 703 355 B V S S+ 0 0 103 -2,-0.1 2,-0.2 4,-0.1 -2,-0.1 -0.958 78.0 37.3-129.7 153.0 -88.4 38.4 18.4 704 356 B P S > S- 0 0 87 0, 0.0 4,-2.0 0, 0.0 3,-0.5 0.610 80.2-122.1 -74.2 178.1 -89.9 39.6 20.7 705 357 B F H > S+ 0 0 80 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.860 110.8 53.0 -53.4 -44.2 -89.1 37.3 23.6 706 358 B D H > S+ 0 0 130 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.846 108.9 50.0 -65.0 -34.6 -92.8 36.4 24.3 707 359 B K H > S+ 0 0 68 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.879 108.8 54.0 -66.9 -39.0 -93.2 35.4 20.7 708 360 B R H X S+ 0 0 51 -4,-2.0 4,-2.0 -6,-0.2 -2,-0.2 0.922 107.9 48.5 -59.1 -48.2 -90.1 33.3 21.0 709 361 B I H X S+ 0 0 15 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.912 111.8 50.7 -60.3 -43.4 -91.4 31.4 24.0 710 362 B G H X S+ 0 0 32 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.888 111.7 45.5 -60.4 -43.9 -94.7 30.8 22.2 711 363 B R H X S+ 0 0 32 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.812 111.6 53.2 -71.6 -31.1 -93.1 29.4 19.1 712 364 B K H X S+ 0 0 3 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.830 106.1 53.0 -71.7 -35.4 -90.8 27.2 21.3 713 365 B R H X S+ 0 0 105 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.915 108.9 50.7 -60.2 -45.8 -93.8 25.8 23.1 714 366 B L H X S+ 0 0 31 -4,-1.8 4,-3.0 2,-0.2 5,-0.3 0.828 105.8 54.3 -61.8 -37.5 -95.2 24.9 19.6 715 367 B A H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.902 111.2 46.7 -61.0 -42.3 -92.0 23.1 18.6 716 368 B L H X S+ 0 0 5 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.885 116.1 44.7 -62.0 -42.6 -92.3 21.0 21.8 717 369 B E H X S+ 0 0 74 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.891 115.5 44.4 -76.3 -41.6 -96.0 20.3 21.1 718 370 B T H X S+ 0 0 0 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.908 113.0 52.7 -67.6 -40.7 -95.7 19.5 17.4 719 371 B G H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.898 110.5 48.9 -57.6 -40.5 -92.6 17.4 18.1 720 372 B T H X S+ 0 0 24 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.889 110.9 48.0 -67.1 -44.8 -94.6 15.5 20.7 721 373 B A H X S+ 0 0 12 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.895 110.3 53.8 -61.9 -43.7 -97.5 14.9 18.4 722 374 B F H X S+ 0 0 0 -4,-2.7 4,-0.8 2,-0.2 -2,-0.2 0.937 110.8 45.8 -55.7 -51.3 -95.1 13.7 15.7 723 375 B I H >< S+ 0 0 0 -4,-2.3 3,-0.5 1,-0.2 -2,-0.2 0.947 120.3 37.7 -57.9 -50.6 -93.6 11.1 18.1 724 376 B E H 3< S+ 0 0 69 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.795 123.1 39.7 -77.7 -29.2 -96.9 9.8 19.4 725 377 B K H >X S+ 0 0 81 -4,-2.8 3,-2.5 -5,-0.2 4,-1.0 0.362 78.5 114.8-100.8 5.3 -99.0 9.9 16.2 726 378 B R T << S+ 0 0 23 -4,-0.8 -1,-0.2 -3,-0.5 3,-0.2 0.764 78.5 47.7 -49.9 -34.6 -96.2 8.7 13.8 727 379 B S T 34 S+ 0 0 83 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.585 104.5 61.9 -86.0 -8.5 -98.0 5.5 12.9 728 380 B E T <4 S+ 0 0 131 -3,-2.5 -2,-0.2 -52,-0.1 -1,-0.2 0.780 80.5 95.9 -84.5 -31.1 -101.3 7.3 12.2 729 381 B F < - 0 0 24 -4,-1.0 3,-0.1 -3,-0.2 -50,-0.1 -0.373 47.6-176.3 -65.3 138.1 -100.1 9.5 9.3 730 382 B K + 0 0 79 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.748 66.5 12.6-103.9 -33.0 -100.8 8.1 5.9 731 383 B T S >> S- 0 0 67 1,-0.1 4,-1.1 -56,-0.0 3,-0.5 -0.893 78.0-105.3-140.1 164.8 -99.1 10.7 3.6 732 384 B I H 3> S+ 0 0 11 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.832 118.7 63.6 -60.9 -31.8 -96.7 13.6 4.0 733 385 B T H 3> S+ 0 0 70 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.863 98.2 54.2 -59.7 -38.8 -99.7 15.9 3.5 734 386 B D H <> S+ 0 0 72 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.873 108.6 49.2 -63.1 -39.8 -101.3 14.6 6.8 735 387 B V H X S+ 0 0 0 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.953 113.9 45.2 -62.4 -51.7 -98.1 15.5 8.6 736 388 B I H X S+ 0 0 9 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.896 113.0 50.3 -57.6 -46.3 -98.1 19.0 7.1 737 389 B E H X S+ 0 0 89 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.874 110.8 48.7 -66.8 -38.4 -101.8 19.5 7.8 738 390 B L H X S+ 0 0 32 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.941 112.2 49.0 -63.0 -46.7 -101.5 18.4 11.4 739 391 B F H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.956 111.5 49.6 -55.4 -52.5 -98.5 20.8 11.9 740 392 B K H < S+ 0 0 50 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.853 110.3 50.9 -53.7 -44.1 -100.4 23.7 10.3 741 393 B L H >< S+ 0 0 104 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.930 111.3 47.0 -59.4 -51.3 -103.4 23.1 12.6 742 394 B L H 3< S+ 0 0 57 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.792 113.7 47.8 -61.7 -33.0 -101.3 23.0 15.8 743 395 B V T 3< 0 0 8 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.312 360.0 360.0 -99.5 5.9 -99.4 26.2 14.9 744 396 B K < 0 0 194 -3,-1.0 -3,-0.0 -4,-0.4 -4,-0.0 -0.346 360.0 360.0 -56.8 360.0 -102.3 28.4 13.9