==== 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 2PUP . COMPND 2 MOLECULE: METHYLTHIORIBOSE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR S.-Y.KU . 741 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28759.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 561 75.7 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 . 72 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 31 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 334 45.1 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 3 0 1 1 2 0 5 2 0 2 1 1 4 0 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 2 4 5 1 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 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 0 160 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 110.4 -48.9 -19.2 8.8 2 8 A L + 0 0 136 2,-0.0 2,-0.6 0, 0.0 85,-0.0 0.193 360.0 124.3-102.1 17.7 -49.7 -21.6 11.7 3 9 A Y + 0 0 66 85,-0.0 2,-0.4 86,-0.0 85,-0.1 -0.652 28.4 168.8 -78.0 121.8 -53.0 -23.4 10.9 4 10 A E - 0 0 57 -2,-0.6 2,-0.2 84,-0.0 -2,-0.0 -0.980 35.1-123.6-133.0 123.4 -52.6 -27.2 10.9 5 11 A T - 0 0 68 -2,-0.4 45,-0.1 1,-0.1 84,-0.1 -0.445 38.1-121.0 -62.5 129.4 -55.6 -29.6 10.7 6 12 A L - 0 0 18 82,-0.2 2,-0.2 -2,-0.2 -1,-0.1 -0.286 23.4-164.0 -77.0 156.8 -55.5 -32.0 13.7 7 13 A N > - 0 0 49 -2,-0.0 4,-1.7 27,-0.0 5,-0.1 -0.637 45.0 -89.4-116.8 179.7 -55.3 -35.8 13.9 8 14 A E H > S+ 0 0 85 -2,-0.2 4,-1.2 2,-0.2 15,-0.1 0.863 127.4 42.6 -53.6 -43.4 -56.0 -38.1 16.9 9 15 A S H >4 S+ 0 0 100 2,-0.2 3,-0.8 1,-0.2 -1,-0.1 0.970 111.3 49.1 -74.9 -56.2 -52.3 -37.8 17.9 10 16 A S H 34 S+ 0 0 61 1,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.865 107.1 61.1 -56.3 -32.1 -51.7 -34.1 17.5 11 17 A A H 3< 0 0 0 -4,-1.7 4,-2.3 3,-0.2 -1,-0.3 0.903 360.0 360.0 -57.5 -45.4 -54.9 -33.7 19.5 12 18 A V << 0 0 63 -4,-1.2 4,-0.5 -3,-0.8 5,-0.5 0.675 360.0 360.0 -86.2 360.0 -53.2 -35.5 22.4 13 ! 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 14 20 A L > 0 0 53 0, 0.0 4,-1.2 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 -29.1 -52.1 -30.2 22.2 15 21 A A T >4 + 0 0 25 -4,-2.3 3,-0.6 1,-0.3 -3,-0.2 0.809 360.0 41.6 -46.1 -49.8 -53.9 -31.5 25.3 16 22 A V T 34 S+ 0 0 85 -4,-0.5 -1,-0.3 1,-0.2 -4,-0.1 0.968 103.5 64.5 -60.1 -54.8 -50.7 -32.5 27.1 17 23 A K T 34 0 0 103 -5,-0.5 -1,-0.2 1,-0.1 -2,-0.2 0.711 360.0 360.0 -48.7 -18.6 -48.8 -29.4 26.0 18 24 A L << 0 0 113 -4,-1.2 -1,-0.1 -3,-0.6 65,-0.0 -0.788 360.0 360.0 -86.5 360.0 -51.5 -27.7 28.2 19 ! 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 20 33 A L 0 0 172 0, 0.0 2,-0.3 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 -34.9 -54.4 -41.4 27.4 21 34 A T E -A 37 0A 97 16,-2.4 16,-2.6 -9,-0.0 2,-0.4 -0.957 360.0-166.1-127.8 145.0 -56.8 -42.3 24.4 22 35 A C E +A 36 0A 31 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.958 8.5 177.2-131.8 139.9 -58.6 -40.3 21.7 23 36 A Q E -A 35 0A 51 12,-1.9 12,-2.9 -2,-0.4 2,-0.5 -1.000 29.6-126.9-137.8 139.0 -61.4 -40.7 19.1 24 37 A E E +A 34 0A 62 -2,-0.3 10,-0.2 10,-0.2 -16,-0.0 -0.760 32.7 169.4 -82.8 125.8 -62.9 -38.2 16.6 25 38 A I + 0 0 94 8,-3.1 9,-0.1 -2,-0.5 -1,-0.1 0.172 14.8 150.9-124.7 16.4 -66.7 -38.2 17.1 26 39 A G - 0 0 20 7,-0.5 6,-0.0 1,-0.1 -2,-0.0 -0.269 35.2-159.0 -66.3 134.8 -68.0 -35.3 15.0 27 40 A D S S+ 0 0 112 5,-0.0 -1,-0.1 -2,-0.0 5,-0.1 0.884 78.5 55.6 -72.9 -42.9 -71.5 -35.3 13.6 28 41 A G S S- 0 0 56 3,-0.1 5,-0.1 1,-0.1 0, 0.0 0.258 72.4-141.1 -68.8-164.5 -70.7 -32.7 10.9 29 42 A N S S+ 0 0 133 3,-0.1 -1,-0.1 21,-0.1 3,-0.1 0.270 98.1 64.8-133.4 -6.8 -68.0 -32.8 8.2 30 43 A L S S+ 0 0 88 1,-0.2 20,-2.0 19,-0.1 2,-0.4 0.596 107.1 44.6 -86.3 -16.8 -67.2 -29.1 8.5 31 44 A N E S- B 0 49A 16 18,-0.2 2,-0.3 2,-0.0 18,-0.2 -0.994 70.9-144.8-134.7 131.2 -66.0 -29.6 12.1 32 45 A Y E - B 0 48A 78 16,-2.8 16,-2.2 -2,-0.4 2,-0.4 -0.732 13.4-165.5 -86.2 143.0 -63.7 -32.1 13.8 33 46 A V E - B 0 47A 30 -2,-0.3 -8,-3.1 14,-0.2 2,-0.5 -0.945 3.8-164.4-132.7 111.9 -64.6 -33.1 17.4 34 47 A F E -AB 24 46A 2 12,-3.1 12,-2.5 -2,-0.4 2,-0.4 -0.868 4.0-158.0-103.9 121.1 -61.9 -35.0 19.4 35 48 A H E -AB 23 45A 39 -12,-2.9 -12,-1.9 -2,-0.5 2,-0.4 -0.819 11.6-169.2 -94.2 132.8 -62.8 -36.8 22.6 36 49 A I E -AB 22 44A 18 8,-2.3 8,-2.0 -2,-0.4 2,-0.4 -0.992 4.8-177.2-130.9 129.8 -59.9 -37.4 25.0 37 50 A Y E -AB 21 43A 89 -16,-2.6 -16,-2.4 -2,-0.4 2,-0.7 -0.989 20.6-144.6-134.0 124.8 -60.0 -39.7 28.0 38 51 A D 0 0 45 4,-2.5 -2,-0.0 -2,-0.4 0, 0.0 -0.830 360.0 360.0 -90.4 113.4 -57.4 -40.4 30.7 39 52 A Q 0 0 98 -2,-0.7 -1,-0.2 0, 0.0 0, 0.0 0.989 360.0 360.0 -60.8 360.0 -57.8 -44.1 31.7 40 ! 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 41 55 A D 0 0 93 0, 0.0 -3,-0.0 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 48.0 -62.0 -41.0 35.3 42 56 A R - 0 0 72 -5,-0.1 -4,-2.5 1,-0.0 2,-0.3 0.720 360.0-175.2 97.4 116.9 -61.4 -37.6 33.4 43 57 A A E -B 37 0A 39 -6,-0.2 52,-0.5 52,-0.1 2,-0.3 -0.887 6.5-172.6-137.4 163.7 -62.3 -36.4 29.9 44 58 A L E -BC 36 94A 40 -8,-2.0 -8,-2.3 -2,-0.3 2,-0.4 -0.980 14.6-139.2-152.9 149.4 -61.9 -33.4 27.5 45 59 A I E -BC 35 93A 15 48,-2.7 48,-2.4 -2,-0.3 2,-0.5 -0.977 9.4-170.0-119.7 135.5 -63.2 -32.2 24.1 46 60 A I E -BC 34 92A 1 -12,-2.5 -12,-3.1 -2,-0.4 2,-0.4 -0.972 9.5-171.2-120.2 115.3 -61.2 -30.5 21.4 47 61 A K E -BC 33 91A 24 44,-3.1 44,-2.9 -2,-0.5 2,-0.4 -0.856 5.2-178.8-105.9 137.8 -63.2 -29.0 18.5 48 62 A Q E -BC 32 90A 0 -16,-2.2 -16,-2.8 -2,-0.4 2,-0.4 -0.997 25.2-125.4-140.7 136.2 -61.5 -27.7 15.3 49 63 A A E -B 31 0A 1 40,-2.1 -18,-0.2 -2,-0.4 8,-0.1 -0.660 21.9-157.2 -77.8 126.5 -62.8 -26.1 12.2 50 64 A V - 0 0 24 -20,-2.0 2,-0.4 -2,-0.4 -21,-0.1 -0.714 11.9-136.4 -90.8 146.7 -61.8 -27.7 8.9 51 65 A P 0 0 56 0, 0.0 5,-0.1 0, 0.0 -46,-0.0 -0.925 360.0 360.0-102.1 144.1 -61.9 -25.6 5.7 52 66 A Y 0 0 112 -2,-0.4 4,-0.0 3,-0.2 0, 0.0 0.973 360.0 360.0 -45.1 360.0 -63.3 -27.0 2.4 53 ! 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 54 75 A P 0 0 120 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 151.9 -65.9 -23.3 1.4 55 76 A L - 0 0 21 -25,-0.0 -3,-0.2 -5,-0.0 4,-0.0 -0.648 360.0-115.1-172.8 105.3 -66.4 -21.7 4.8 56 77 A T > - 0 0 70 -2,-0.2 3,-0.8 1,-0.1 -6,-0.1 0.128 14.8-124.6 -53.3 163.2 -63.6 -20.0 6.8 57 78 A I T > S+ 0 0 43 1,-0.2 3,-1.3 2,-0.1 4,-0.4 0.319 91.7 95.8 -89.9 2.8 -62.2 -21.2 10.1 58 79 A D T >> + 0 0 64 1,-0.3 4,-1.6 2,-0.2 3,-1.1 0.720 66.2 76.8 -66.4 -20.2 -62.9 -17.8 11.6 59 80 A R H <> S+ 0 0 3 -3,-0.8 4,-3.1 1,-0.3 -1,-0.3 0.824 85.4 63.3 -58.0 -32.0 -66.2 -19.3 12.9 60 81 A A H <> S+ 0 0 7 -3,-1.3 4,-2.1 1,-0.2 -1,-0.3 0.789 99.9 51.4 -65.8 -31.9 -64.1 -21.0 15.6 61 82 A R H <> S+ 0 0 59 -3,-1.1 4,-2.4 -4,-0.4 -1,-0.2 0.922 112.2 46.9 -69.1 -45.4 -63.1 -17.6 17.0 62 83 A I H X S+ 0 0 1 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.940 114.1 46.5 -55.9 -50.1 -66.8 -16.6 17.1 63 84 A E H X S+ 0 0 5 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.965 113.8 48.3 -64.0 -51.8 -67.9 -19.9 18.7 64 85 A S H X S+ 0 0 4 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.881 114.7 43.8 -50.1 -51.0 -65.1 -19.8 21.3 65 86 A S H X S+ 0 0 27 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.817 112.2 54.6 -68.1 -33.1 -65.7 -16.1 22.3 66 87 A A H X S+ 0 0 2 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.917 106.3 49.3 -72.2 -43.2 -69.4 -16.6 22.4 67 88 A L H X S+ 0 0 3 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.934 111.3 51.7 -57.5 -47.2 -69.2 -19.6 24.8 68 89 A I H X S+ 0 0 95 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.937 111.1 46.1 -54.5 -52.7 -66.9 -17.5 27.0 69 90 A R H >< S+ 0 0 58 -4,-2.7 3,-1.1 1,-0.2 4,-0.3 0.953 113.2 49.6 -55.1 -48.9 -69.4 -14.6 27.0 70 91 A Q H >X S+ 0 0 16 -4,-3.0 4,-2.7 1,-0.3 3,-1.7 0.900 106.5 57.7 -56.4 -39.1 -72.3 -17.0 27.7 71 92 A G H 3< S+ 0 0 27 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.756 94.7 64.9 -63.9 -27.0 -70.2 -18.5 30.6 72 93 A E T << S+ 0 0 76 -4,-1.2 -1,-0.3 -3,-1.1 -2,-0.2 0.495 119.3 21.6 -72.2 -4.8 -69.9 -15.1 32.3 73 94 A H T <4 S+ 0 0 62 -3,-1.7 -2,-0.2 -4,-0.3 -1,-0.1 0.589 138.7 22.0-135.2 -37.0 -73.7 -15.1 32.9 74 95 A V >< + 0 0 0 -4,-2.7 3,-2.4 -5,-0.2 4,-0.2 -0.453 63.9 158.8-136.3 61.0 -75.0 -18.6 32.7 75 96 A P G > S+ 0 0 84 0, 0.0 3,-0.9 0, 0.0 -4,-0.1 0.817 75.8 59.2 -59.9 -29.3 -71.9 -20.9 33.4 76 97 A H G 3 S+ 0 0 91 1,-0.2 149,-0.4 -3,-0.1 -5,-0.1 0.573 103.5 53.1 -71.8 -8.8 -74.2 -23.7 34.5 77 98 A L G < S+ 0 0 2 -3,-2.4 150,-3.1 -7,-0.1 -1,-0.2 0.285 108.5 42.9-115.3 11.2 -75.9 -23.7 31.0 78 99 A V S < S- 0 0 3 -3,-0.9 150,-0.1 148,-0.3 -1,-0.1 -0.981 92.3 -91.3-153.5 148.0 -72.9 -24.0 28.6 79 100 A P - 0 0 3 0, 0.0 2,-0.1 0, 0.0 -8,-0.1 -0.338 44.8-108.1 -62.7 142.4 -69.7 -26.1 28.7 80 101 A R - 0 0 50 15,-0.1 14,-2.6 -4,-0.0 2,-0.5 -0.461 29.1-140.6 -62.7 139.9 -66.6 -24.6 30.4 81 102 A V E -D 93 0A 35 12,-0.2 12,-0.3 -2,-0.1 3,-0.1 -0.942 19.5-177.9-106.6 127.5 -63.9 -23.6 27.8 82 103 A F E - 0 0 126 10,-2.6 2,-0.3 -2,-0.5 11,-0.2 0.711 65.6 -12.0 -93.5 -27.0 -60.4 -24.4 29.0 83 104 A Y E -D 92 0A 123 9,-1.4 9,-3.3 2,-0.0 -1,-0.4 -0.931 57.0-175.9-173.0 148.3 -58.5 -22.9 26.0 84 105 A S E -D 91 0A 44 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.982 5.1-165.5-154.1 158.2 -58.9 -21.6 22.5 85 106 A D E > -D 90 0A 49 5,-2.1 5,-1.8 -2,-0.3 4,-0.5 -0.931 12.0-154.9-153.0 124.0 -56.8 -20.4 19.6 86 107 A T T > 5S+ 0 0 74 -2,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.943 93.7 49.3 -64.6 -54.7 -57.8 -18.5 16.5 87 108 A E T 3 5S+ 0 0 47 1,-0.3 -1,-0.2 2,-0.1 -30,-0.1 0.900 119.1 40.5 -59.5 -36.2 -55.0 -19.4 14.0 88 109 A M T 3 5S- 0 0 35 -85,-0.1 -1,-0.3 2,-0.1 -2,-0.2 0.559 102.0-138.8 -85.8 -8.8 -55.5 -23.1 14.9 89 110 A A T < 5 + 0 0 0 -3,-1.3 -40,-2.1 -4,-0.5 2,-0.4 0.856 52.3 144.9 48.4 44.1 -59.3 -22.6 14.9 90 111 A V E < -CD 48 85A 11 -5,-1.8 -5,-2.1 -42,-0.2 2,-0.4 -0.887 37.0-167.3-111.8 142.8 -59.5 -24.9 18.0 91 112 A T E -CD 47 84A 2 -44,-2.9 -44,-3.1 -2,-0.4 2,-0.7 -0.994 8.5-158.7-123.4 123.1 -61.8 -24.8 21.0 92 113 A V E +CD 46 83A 14 -9,-3.3 -10,-2.6 -2,-0.4 -9,-1.4 -0.907 30.2 161.0-102.5 114.2 -60.9 -27.0 24.0 93 114 A M E -CD 45 81A 14 -48,-2.4 -48,-2.7 -2,-0.7 -12,-0.2 -0.848 41.1 -71.8-131.9 163.7 -64.0 -27.5 26.1 94 115 A E E -C 44 0A 63 -14,-2.6 2,-0.4 -2,-0.3 -50,-0.2 -0.195 49.0-116.2 -44.6 133.7 -65.7 -29.7 28.8 95 116 A D + 0 0 29 -52,-0.5 3,-0.1 1,-0.1 -1,-0.1 -0.657 31.0 177.3 -75.1 131.9 -66.8 -33.1 27.8 96 117 A L > + 0 0 7 -2,-0.4 3,-2.5 1,-0.1 -1,-0.1 0.042 37.4 126.4-120.7 25.8 -70.6 -33.6 28.0 97 118 A S T 3 + 0 0 63 1,-0.3 -1,-0.1 122,-0.1 -2,-0.0 0.680 65.1 70.1 -60.8 -18.8 -70.8 -37.3 26.7 98 119 A H T 3 S+ 0 0 113 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.420 97.6 66.2 -75.3 -0.9 -72.8 -38.2 29.8 99 120 A L S < S- 0 0 15 -3,-2.5 2,-0.4 122,-0.1 122,-0.2 -0.704 80.4-124.8-113.4 169.8 -75.6 -36.2 28.3 100 121 A K E -E 220 0B 74 120,-2.5 120,-2.7 -2,-0.2 2,-0.2 -0.928 28.7-103.2-117.5 142.2 -77.8 -36.6 25.2 101 122 A I E > -E 219 0B 49 -2,-0.4 4,-2.8 118,-0.2 118,-0.2 -0.446 37.0-129.6 -56.4 126.8 -78.5 -34.3 22.3 102 123 A A H > S+ 0 0 0 116,-3.1 4,-3.4 113,-0.5 114,-0.2 0.868 104.4 51.6 -57.4 -42.6 -82.0 -32.9 23.1 103 124 A R H > S+ 0 0 22 112,-1.5 4,-2.7 115,-0.3 -1,-0.2 0.940 112.3 45.9 -57.2 -50.8 -83.4 -33.7 19.6 104 125 A K H > S+ 0 0 124 1,-0.2 4,-1.6 111,-0.2 -2,-0.2 0.965 115.1 48.7 -57.3 -49.0 -82.2 -37.3 19.7 105 126 A G H <>S+ 0 0 0 -4,-2.8 5,-2.1 1,-0.2 4,-0.5 0.921 111.7 48.4 -55.2 -49.1 -83.6 -37.6 23.3 106 127 A L H ><5S+ 0 0 1 -4,-3.4 3,-1.6 1,-0.2 -1,-0.2 0.921 108.1 53.5 -60.9 -44.7 -86.9 -36.1 22.3 107 128 A I H 3<5S+ 0 0 65 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.832 107.3 53.2 -58.1 -30.3 -87.4 -38.4 19.3 108 129 A E T 3<5S- 0 0 100 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.579 127.0-100.7 -82.2 -10.4 -86.8 -41.3 21.6 109 130 A G T < 5S+ 0 0 42 -3,-1.6 -3,-0.2 -4,-0.5 -2,-0.1 0.452 70.7 146.2 102.3 2.5 -89.5 -40.1 24.0 110 131 A E < - 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0 0 38 -2,-0.7 2,-0.4 -3,-0.1 -5,-0.2 -0.203 20.2-119.9 -82.0 173.0 -80.2 25.1 19.8 702 348 B V >> - 0 0 3 -7,-0.7 4,-2.3 1,-0.1 3,-0.7 -0.939 12.9-132.7-114.6 147.8 -81.1 26.4 16.3 703 349 B A H 3> S+ 0 0 44 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.857 101.8 71.9 -61.9 -35.6 -80.8 30.0 15.2 704 350 B D H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.897 112.8 25.6 -42.8 -53.4 -84.3 29.8 13.6 705 351 B L H X4 S+ 0 0 0 -3,-0.7 3,-1.5 2,-0.2 -2,-0.2 0.926 119.4 55.2 -81.8 -51.4 -85.9 29.7 17.1 706 352 B D H 3< S+ 0 0 59 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.732 108.9 50.0 -59.4 -22.3 -83.3 31.5 19.3 707 353 B T T 3< S+ 0 0 81 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.524 79.6 119.1-100.0 1.0 -83.4 34.5 17.0 708 354 B I < - 0 0 11 -3,-1.5 6,-0.2 -4,-0.2 7,-0.1 -0.348 61.6-112.4 -58.7 136.7 -87.2 35.0 16.9 709 355 B V S S+ 0 0 100 4,-0.1 2,-0.2 5,-0.1 -2,-0.0 -0.983 78.9 32.7-132.2 150.0 -88.3 38.4 18.4 710 356 B P S >> S- 0 0 86 0, 0.0 4,-1.7 0, 0.0 3,-0.8 0.557 80.5-119.5 -75.0 178.6 -89.8 39.6 20.6 711 357 B F H 3> S+ 0 0 75 1,-0.2 4,-2.6 2,-0.2 3,-0.3 0.896 111.0 52.8 -44.5 -53.4 -89.0 37.3 23.6 712 358 B D H 3> S+ 0 0 131 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.809 108.6 49.8 -62.1 -30.4 -92.7 36.4 24.2 713 359 B K H <> S+ 0 0 69 -3,-0.8 4,-2.1 2,-0.2 -1,-0.3 0.810 108.5 54.8 -79.6 -29.6 -93.2 35.4 20.6 714 360 B R H X S+ 0 0 51 -4,-1.7 4,-2.9 -3,-0.3 5,-0.2 0.974 108.0 47.6 -60.3 -57.7 -90.0 33.3 20.9 715 361 B I H X S+ 0 0 16 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.893 111.7 52.2 -50.0 -45.3 -91.4 31.4 23.9 716 362 B G H X S+ 0 0 31 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.904 112.3 43.0 -60.2 -45.6 -94.7 30.9 22.1 717 363 B R H X S+ 0 0 42 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.829 112.0 55.4 -71.0 -32.0 -93.1 29.5 19.0 718 364 B K H X S+ 0 0 3 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.881 105.4 52.1 -69.0 -35.7 -90.8 27.4 21.3 719 365 B R H X S+ 0 0 108 -4,-2.6 4,-2.7 -5,-0.2 -2,-0.2 0.910 107.7 52.6 -63.0 -40.5 -93.9 25.9 23.0 720 366 B L H X S+ 0 0 27 -4,-1.8 4,-3.4 2,-0.2 5,-0.4 0.889 104.4 55.2 -64.1 -36.4 -95.2 25.0 19.5 721 367 B A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.965 110.7 46.3 -58.7 -51.2 -92.0 23.2 18.7 722 368 B L H X S+ 0 0 5 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.962 116.6 43.8 -45.8 -59.7 -92.5 21.1 21.9 723 369 B E H X S+ 0 0 56 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.886 116.2 44.3 -66.6 -41.7 -96.2 20.4 21.1 724 370 B T H X S+ 0 0 0 -4,-3.4 4,-2.6 2,-0.2 -1,-0.2 0.925 113.9 52.4 -66.2 -39.9 -95.8 19.6 17.4 725 371 B G H X S+ 0 0 0 -4,-2.6 4,-2.1 -5,-0.4 -2,-0.2 0.920 109.7 48.3 -59.2 -43.3 -92.7 17.5 18.2 726 372 B T H X S+ 0 0 25 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.901 111.6 50.3 -63.5 -43.8 -94.8 15.6 20.8 727 373 B A H X S+ 0 0 14 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.898 107.7 53.7 -59.6 -41.9 -97.6 15.1 18.3 728 374 B F H X S+ 0 0 0 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.915 110.6 46.0 -65.7 -41.6 -95.1 13.8 15.7 729 375 B I H >< S+ 0 0 0 -4,-2.1 3,-0.7 -5,-0.2 4,-0.2 0.966 119.3 38.5 -62.3 -52.1 -93.7 11.2 18.0 730 376 B E H 3< S+ 0 0 77 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.778 123.7 37.9 -73.9 -30.5 -97.1 9.9 19.3 731 377 B K H >X S+ 0 0 87 -4,-2.5 3,-2.5 -5,-0.2 4,-0.7 0.331 81.1 113.9-104.2 5.6 -99.1 10.0 16.1 732 378 B R T << S+ 0 0 24 -3,-0.7 3,-0.3 -4,-0.6 -1,-0.2 0.732 78.0 47.6 -53.9 -32.8 -96.3 8.9 13.8 733 379 B S T 34 S+ 0 0 82 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.490 104.2 62.6 -91.4 -0.5 -98.0 5.7 12.8 734 380 B E T <4 S+ 0 0 129 -3,-2.5 2,-0.4 -52,-0.1 -1,-0.2 0.637 76.5 102.8 -93.7 -20.7 -101.4 7.3 12.1 735 381 B F < - 0 0 25 -4,-0.7 3,-0.1 -3,-0.3 -50,-0.1 -0.528 48.5-169.4 -74.4 123.5 -100.3 9.6 9.2 736 382 B K - 0 0 81 -2,-0.4 2,-0.3 1,-0.1 -1,-0.2 0.885 68.3 -0.3 -74.4 -39.7 -101.3 8.4 5.8 737 383 B T S > S- 0 0 67 1,-0.1 4,-1.4 -56,-0.0 3,-0.4 -0.884 75.6 -97.6-144.0 172.9 -99.2 10.8 3.8 738 384 B I H > S+ 0 0 10 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.862 121.7 61.6 -62.4 -34.9 -96.8 13.7 4.0 739 385 B T H > S+ 0 0 69 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.860 99.1 54.6 -56.2 -40.1 -99.8 16.0 3.5 740 386 B D H > S+ 0 0 64 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.915 109.0 49.5 -60.8 -41.5 -101.3 14.7 6.7 741 387 B V H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.972 113.7 43.2 -60.2 -59.9 -98.1 15.7 8.4 742 388 B I H X S+ 0 0 9 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.929 114.2 52.2 -47.6 -51.7 -98.0 19.2 7.0 743 389 B E H X S+ 0 0 90 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.888 108.6 49.0 -61.1 -40.9 -101.8 19.7 7.7 744 390 B L H X S+ 0 0 41 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.945 113.0 48.5 -62.7 -46.4 -101.5 18.6 11.3 745 391 B F H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 3,-0.3 0.947 108.5 52.2 -54.5 -55.1 -98.6 21.0 11.8 746 392 B K H < S+ 0 0 56 -4,-3.0 4,-0.4 1,-0.3 -1,-0.2 0.893 110.7 51.7 -51.3 -41.8 -100.5 23.9 10.1 747 393 B L H >< S+ 0 0 117 -4,-2.0 3,-0.8 -5,-0.2 -1,-0.3 0.899 109.9 45.8 -62.9 -42.2 -103.3 23.2 12.5 748 394 B L H 3< S+ 0 0 65 -4,-2.1 -1,-0.2 -3,-0.3 -2,-0.2 0.857 111.6 51.7 -75.8 -28.0 -101.3 23.2 15.7 749 395 B V T 3< 0 0 9 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.294 360.0 360.0 -98.4 9.3 -99.4 26.4 14.8 750 396 B K < 0 0 207 -3,-0.8 -3,-0.0 -4,-0.4 -4,-0.0 -0.533 360.0 360.0 -61.2 360.0 -102.4 28.6 14.0