==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-MAY-07 2PUL . COMPND 2 MOLECULE: METHYLTHIORIBOSE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR S.-Y.KU . 750 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29009.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 565 75.3 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 . 70 9.3 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 343 45.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.7 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 0 2 2 0 6 2 0 1 0 3 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 2 5 5 0 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 5 A K 0 0 160 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.7 -44.2 -15.8 10.6 2 6 A T - 0 0 122 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.398 360.0 -82.1 -83.4 158.3 -45.4 -19.0 9.0 3 7 A P - 0 0 98 0, 0.0 -1,-0.1 0, 0.0 93,-0.0 -0.419 38.6-162.7 -59.8 130.8 -49.0 -20.2 8.9 4 8 A L + 0 0 129 -2,-0.1 2,-0.1 -3,-0.1 93,-0.1 0.665 49.8 112.3 -94.0 -19.2 -49.8 -21.9 12.2 5 9 A Y + 0 0 64 91,-0.1 2,-0.3 2,-0.0 92,-0.1 -0.329 36.1 167.2 -59.8 129.7 -52.9 -23.9 11.3 6 10 A E - 0 0 55 91,-0.1 2,-0.3 -2,-0.1 -2,-0.0 -0.962 38.4-115.4-141.4 133.5 -52.6 -27.7 11.2 7 11 A T - 0 0 59 -2,-0.3 5,-0.1 1,-0.1 46,-0.1 -0.487 36.8-133.8 -62.1 119.6 -55.4 -30.3 11.1 8 12 A L - 0 0 15 -2,-0.3 2,-0.3 4,-0.1 -1,-0.1 -0.315 20.6-170.6 -71.5 154.7 -55.4 -32.3 14.3 9 13 A N > - 0 0 82 -2,-0.0 4,-2.1 28,-0.0 5,-0.2 -0.774 47.2 -84.0-127.4-176.2 -55.7 -36.1 14.5 10 14 A E H > S+ 0 0 93 -2,-0.3 4,-1.4 1,-0.2 5,-0.1 0.838 130.2 43.5 -62.5 -35.1 -56.2 -38.2 17.6 11 15 A S H > S+ 0 0 91 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.915 112.9 51.8 -74.5 -45.5 -52.5 -38.2 18.6 12 16 A S H > S+ 0 0 39 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.792 108.4 53.4 -54.0 -36.8 -52.1 -34.5 17.8 13 17 A A H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.904 108.7 46.8 -72.8 -45.1 -55.0 -33.7 20.1 14 18 A V H X S+ 0 0 33 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.914 113.3 50.9 -57.5 -44.8 -53.6 -35.7 23.0 15 19 A A H X S+ 0 0 60 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.911 111.4 48.0 -60.3 -43.6 -50.2 -33.9 22.4 16 20 A L H X S+ 0 0 27 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.947 109.1 51.5 -61.4 -50.4 -52.0 -30.5 22.4 17 21 A A H <>S+ 0 0 12 -4,-2.7 5,-2.1 1,-0.2 -1,-0.2 0.843 115.5 43.9 -59.0 -34.7 -54.0 -31.3 25.6 18 22 A V H ><5S+ 0 0 72 -4,-1.9 3,-2.7 3,-0.2 -2,-0.2 0.945 109.6 53.2 -73.0 -52.3 -50.7 -32.2 27.3 19 23 A K H 3<5S+ 0 0 90 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.752 109.5 52.3 -53.8 -24.1 -48.7 -29.2 26.0 20 24 A L T 3<5S- 0 0 83 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.364 114.3-122.9 -98.2 3.0 -51.4 -27.0 27.4 21 25 A G T < 5 0 0 69 -3,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.615 360.0 360.0 74.0 18.0 -51.1 -28.7 30.8 22 26 A L < 0 0 98 -5,-2.1 -4,-0.2 25,-0.0 -1,-0.1 0.497 360.0 360.0 -87.8 360.0 -54.7 -29.9 31.2 23 ! 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 24 32 A T 0 0 143 0, 0.0 2,-0.2 0, 0.0 18,-0.0 0.000 360.0 360.0 360.0 107.0 -51.9 -42.3 29.8 25 33 A L - 0 0 58 18,-0.1 2,-0.4 16,-0.0 18,-0.2 -0.654 360.0-152.7-104.0 150.9 -54.7 -40.8 27.8 26 34 A T E -A 42 0A 106 16,-1.5 16,-2.3 -2,-0.2 2,-0.4 -0.971 11.4-163.6-121.8 146.3 -57.0 -42.2 25.1 27 35 A C E +A 41 0A 26 -2,-0.4 2,-0.4 14,-0.2 14,-0.2 -0.987 9.9 179.5-133.3 136.6 -58.6 -40.2 22.3 28 36 A Q E -A 40 0A 45 12,-2.0 12,-2.7 -2,-0.4 2,-0.5 -0.998 28.4-128.4-132.4 136.3 -61.5 -40.9 19.9 29 37 A E E +A 39 0A 65 -2,-0.4 10,-0.2 10,-0.2 8,-0.0 -0.753 32.8 168.7 -82.8 126.8 -63.0 -38.6 17.2 30 38 A I + 0 0 86 8,-3.0 9,-0.1 -2,-0.5 -1,-0.1 0.225 15.1 149.6-127.3 11.3 -66.7 -38.4 17.8 31 39 A G - 0 0 22 7,-0.5 6,-0.0 1,-0.1 -2,-0.0 -0.182 37.6-151.5 -58.5 139.4 -67.9 -35.6 15.5 32 40 A D S S+ 0 0 163 5,-0.0 2,-0.2 2,-0.0 -1,-0.1 0.724 74.9 31.9 -84.7 -27.2 -71.4 -35.7 14.1 33 41 A G S S- 0 0 54 3,-0.2 3,-0.2 1,-0.0 -2,-0.0 -0.610 81.1-109.9-124.5-176.5 -70.8 -33.7 10.9 34 42 A N S S+ 0 0 72 -2,-0.2 3,-0.1 1,-0.2 -3,-0.0 0.445 100.9 69.9-100.1 -0.6 -68.0 -33.1 8.4 35 43 A L S S+ 0 0 37 1,-0.1 18,-3.4 23,-0.1 2,-0.3 0.633 103.2 33.0 -91.6 -16.9 -67.1 -29.4 9.1 36 44 A N E - B 0 52A 23 16,-0.3 2,-0.4 -3,-0.2 -3,-0.2 -0.992 65.9-138.0-137.6 145.7 -65.5 -30.0 12.6 37 45 A Y E - B 0 51A 65 14,-3.1 14,-2.8 -2,-0.3 2,-0.5 -0.880 16.6-162.0 -94.3 139.8 -63.5 -32.6 14.4 38 46 A V E - B 0 50A 33 -2,-0.4 -8,-3.0 12,-0.2 2,-0.6 -0.968 7.6-161.6-121.9 109.5 -64.6 -33.3 18.0 39 47 A F E -AB 29 49A 5 10,-3.6 10,-2.7 -2,-0.5 2,-0.5 -0.845 3.0-158.2 -99.5 116.5 -61.9 -35.1 20.0 40 48 A H E -AB 28 48A 41 -12,-2.7 -12,-2.0 -2,-0.6 2,-0.5 -0.843 10.1-169.7 -92.2 123.1 -62.9 -36.8 23.2 41 49 A I E -AB 27 47A 13 6,-3.0 6,-2.5 -2,-0.5 2,-0.4 -0.974 3.2-165.8-121.0 124.3 -59.9 -37.3 25.6 42 50 A Y E AB 26 46A 30 -16,-2.3 -16,-1.5 -2,-0.5 4,-0.2 -0.947 360.0 360.0-120.3 128.4 -60.3 -39.6 28.7 43 51 A D 0 0 102 2,-3.4 3,-0.1 -2,-0.4 -1,-0.1 0.331 360.0 360.0 64.5 360.0 -58.1 -40.0 31.8 44 ! 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 45 56 A R 0 0 130 0, 0.0 -2,-3.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 137.6 -61.3 -36.7 34.1 46 57 A A E -B 42 0A 40 -4,-0.2 58,-0.5 -3,-0.1 2,-0.3 -0.915 360.0-163.6-140.4 164.1 -62.2 -36.0 30.4 47 58 A L E -B 41 0A 19 -6,-2.5 -6,-3.0 -2,-0.3 2,-0.5 -0.992 12.4-140.9-150.8 147.5 -61.9 -33.2 27.8 48 59 A I E -BC 40 102A 15 54,-2.5 54,-2.8 -2,-0.3 2,-0.5 -0.964 10.7-170.3-113.6 129.4 -63.2 -32.2 24.4 49 60 A I E -BC 39 101A 2 -10,-2.7 -10,-3.6 -2,-0.5 2,-0.4 -0.969 9.7-170.7-114.9 114.1 -61.1 -30.6 21.7 50 61 A K E -BC 38 100A 20 50,-3.1 50,-2.4 -2,-0.5 2,-0.4 -0.871 4.8-178.3-104.4 136.1 -63.1 -29.2 18.8 51 62 A Q E -BC 37 99A 0 -14,-2.8 -14,-3.1 -2,-0.4 48,-0.2 -0.995 25.7-122.3-137.7 133.0 -61.4 -28.1 15.6 52 63 A A E -B 36 0A 2 46,-2.1 -16,-0.3 -2,-0.4 14,-0.1 -0.455 22.3-138.4 -69.4 138.2 -62.8 -26.5 12.4 53 64 A V - 0 0 0 -18,-3.4 5,-0.1 -2,-0.1 -1,-0.0 -0.906 19.8-127.2 -98.8 121.9 -62.1 -28.4 9.2 54 65 A P >> - 0 0 32 0, 0.0 3,-2.2 0, 0.0 4,-0.7 -0.345 28.5-104.5 -66.2 149.7 -61.2 -26.1 6.2 55 66 A Y G >4 S+ 0 0 133 9,-0.8 3,-0.8 1,-0.3 10,-0.1 0.785 117.6 61.6 -43.5 -40.3 -63.2 -26.5 2.9 56 67 A A G 34 S+ 0 0 103 1,-0.2 -1,-0.3 7,-0.0 -3,-0.0 0.773 111.9 36.1 -62.2 -29.0 -60.2 -28.3 1.2 57 68 A K G <4 0 0 52 -3,-2.2 -1,-0.2 -22,-0.1 -2,-0.2 0.377 360.0 360.0-108.0 1.9 -60.3 -31.2 3.7 58 69 A V << 0 0 55 -3,-0.8 -23,-0.1 -4,-0.7 -24,-0.1 -0.395 360.0 360.0 -67.3 360.0 -64.0 -31.6 4.4 59 ! 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 60 72 A E 0 0 107 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.4 -72.2 -30.4 3.4 61 73 A S + 0 0 31 1,-0.1 3,-0.0 -26,-0.0 -3,-0.0 0.839 360.0 178.6 -96.1 160.3 -70.1 -28.4 2.7 62 74 A W - 0 0 62 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.583 53.4 -99.8 41.6 82.8 -71.0 -25.3 2.3 63 75 A P + 0 0 75 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.484 58.9 166.1 -66.2 118.7 -67.6 -23.5 1.6 64 76 A L - 0 0 12 -2,-0.3 -9,-0.8 -29,-0.0 2,-0.1 -0.996 34.1-126.9-140.0 140.9 -66.6 -21.9 4.9 65 77 A T > - 0 0 72 -2,-0.3 3,-0.6 -11,-0.1 -12,-0.1 -0.310 31.1-114.4 -74.7 169.8 -63.6 -20.3 6.5 66 78 A I T > S+ 0 0 38 1,-0.2 3,-1.4 2,-0.1 4,-0.4 0.343 93.4 101.2 -89.5 8.4 -62.3 -21.5 9.9 67 79 A D T >> + 0 0 63 1,-0.3 4,-1.4 2,-0.2 3,-1.2 0.791 64.7 75.9 -57.5 -32.4 -63.1 -18.0 11.3 68 80 A R H <> S+ 0 0 4 -3,-0.6 4,-2.9 1,-0.3 -1,-0.3 0.764 84.3 64.0 -51.5 -33.6 -66.3 -19.6 12.8 69 81 A A H <> S+ 0 0 5 -3,-1.4 4,-2.5 2,-0.2 -1,-0.3 0.862 100.5 51.1 -60.6 -41.0 -64.1 -21.2 15.5 70 82 A R H <> S+ 0 0 68 -3,-1.2 4,-2.4 -4,-0.4 5,-0.2 0.917 112.4 46.5 -60.0 -48.5 -63.2 -17.8 16.8 71 83 A I H X S+ 0 0 0 -4,-1.4 4,-3.1 2,-0.2 5,-0.2 0.956 113.5 48.5 -56.5 -51.7 -66.9 -16.8 17.0 72 84 A E H X S+ 0 0 7 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.907 114.7 44.1 -60.6 -49.0 -67.9 -20.1 18.7 73 85 A S H X S+ 0 0 4 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.930 116.7 45.5 -59.4 -51.4 -65.2 -19.9 21.3 74 86 A S H X S+ 0 0 24 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.886 113.6 49.8 -63.9 -37.6 -65.8 -16.2 22.1 75 87 A A H X S+ 0 0 1 -4,-3.1 4,-2.4 -5,-0.2 -1,-0.2 0.912 110.4 50.1 -68.1 -41.3 -69.5 -16.7 22.2 76 88 A L H X S+ 0 0 2 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.901 111.2 49.0 -61.1 -44.0 -69.3 -19.7 24.6 77 89 A I H X S+ 0 0 73 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.919 111.0 49.7 -63.2 -46.8 -67.0 -17.7 26.9 78 90 A R H >< S+ 0 0 36 -4,-2.3 3,-0.7 1,-0.2 4,-0.5 0.901 110.8 49.5 -57.6 -44.7 -69.4 -14.7 26.9 79 91 A Q H >X S+ 0 0 15 -4,-2.4 4,-3.3 1,-0.2 3,-1.4 0.898 105.3 59.4 -61.6 -39.9 -72.3 -17.0 27.7 80 92 A G H 3< S+ 0 0 27 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.704 94.6 63.1 -62.8 -24.1 -70.3 -18.6 30.5 81 93 A E T << S+ 0 0 122 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.735 120.0 23.8 -69.1 -23.1 -69.9 -15.2 32.3 82 94 A H T <4 S+ 0 0 61 -3,-1.4 -2,-0.2 -4,-0.5 -3,-0.1 0.766 139.4 19.5-113.3 -37.7 -73.7 -15.0 32.7 83 95 A V >< + 0 0 0 -4,-3.3 3,-2.4 -5,-0.1 4,-0.3 -0.485 64.2 159.1-132.9 62.3 -75.0 -18.6 32.7 84 96 A P G > S+ 0 0 80 0, 0.0 3,-0.7 0, 0.0 -4,-0.1 0.775 76.0 58.7 -61.8 -24.2 -72.0 -20.8 33.4 85 97 A H G 3 S+ 0 0 87 1,-0.2 149,-0.4 -3,-0.1 -5,-0.1 0.499 105.0 51.5 -77.6 -6.5 -74.3 -23.7 34.5 86 98 A L G < S+ 0 0 3 -3,-2.4 150,-3.2 -7,-0.1 -1,-0.2 0.277 108.9 43.8-117.5 7.5 -76.0 -23.7 31.0 87 99 A V S < S- 0 0 2 -3,-0.7 150,-0.1 148,-0.3 2,-0.1 -0.970 92.3 -92.4-144.6 152.0 -73.0 -24.0 28.7 88 100 A P - 0 0 2 0, 0.0 2,-0.1 0, 0.0 -8,-0.1 -0.446 46.1-108.0 -66.5 145.2 -69.8 -26.1 28.7 89 101 A R - 0 0 45 -2,-0.1 14,-2.6 15,-0.1 2,-0.5 -0.441 28.0-138.2 -66.1 143.8 -66.8 -24.5 30.3 90 102 A V E +D 102 0A 38 12,-0.2 12,-0.3 -2,-0.1 3,-0.1 -0.955 22.7 177.6-111.1 125.8 -64.1 -23.4 27.9 91 103 A F E - 0 0 125 10,-2.8 2,-0.3 -2,-0.5 11,-0.2 0.727 67.5 -5.9 -96.6 -30.0 -60.5 -24.2 29.0 92 104 A Y E -D 101 0A 93 9,-1.4 9,-3.5 2,-0.0 -1,-0.4 -0.965 58.5-176.1-163.2 146.7 -58.6 -22.9 26.0 93 105 A S E -D 100 0A 45 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.988 4.3-167.9-148.2 156.7 -59.2 -21.6 22.5 94 106 A D E >> -D 99 0A 50 5,-2.4 5,-1.8 -2,-0.3 4,-0.6 -0.930 12.9-159.5-149.0 122.5 -57.1 -20.5 19.6 95 107 A T T 45S+ 0 0 75 -2,-0.3 3,-0.5 3,-0.2 -25,-0.2 0.929 94.0 47.2 -64.5 -50.5 -58.2 -18.6 16.4 96 108 A E T 45S+ 0 0 48 1,-0.3 -1,-0.2 2,-0.1 -91,-0.1 0.889 119.5 39.1 -65.3 -42.5 -55.3 -19.6 14.1 97 109 A M T 45S- 0 0 43 -92,-0.1 -1,-0.3 2,-0.1 -2,-0.2 0.554 104.4-135.5 -78.9 -8.4 -55.5 -23.3 15.0 98 110 A A T <5 + 0 0 1 -4,-0.6 -46,-2.1 -3,-0.5 2,-0.3 0.870 54.1 145.5 53.8 43.4 -59.4 -22.9 15.0 99 111 A V E < -CD 51 94A 10 -5,-1.8 -5,-2.4 -48,-0.2 2,-0.4 -0.857 36.7-171.0-115.6 142.4 -59.6 -25.0 18.2 100 112 A T E -CD 50 93A 3 -50,-2.4 -50,-3.1 -2,-0.3 2,-0.6 -0.993 10.2-158.6-126.9 124.9 -61.9 -24.8 21.3 101 113 A V E +CD 49 92A 7 -9,-3.5 -10,-2.8 -2,-0.4 -9,-1.4 -0.928 30.9 161.5-102.1 122.5 -61.0 -27.0 24.3 102 114 A M E -CD 48 90A 15 -54,-2.8 -54,-2.5 -2,-0.6 -12,-0.2 -0.855 40.8 -66.9-140.3 167.9 -64.1 -27.5 26.5 103 115 A E - 0 0 63 -14,-2.6 2,-0.4 -2,-0.3 -56,-0.2 -0.245 51.0-116.7 -51.9 133.6 -65.9 -29.4 29.2 104 116 A D + 0 0 31 -58,-0.5 3,-0.1 1,-0.1 -1,-0.1 -0.679 32.5 176.4 -76.1 127.0 -66.9 -33.0 28.3 105 117 A L > + 0 0 6 -2,-0.4 3,-2.0 1,-0.1 -1,-0.1 0.019 36.0 126.5-121.0 28.0 -70.6 -33.5 28.3 106 118 A S T 3 + 0 0 64 1,-0.3 -1,-0.1 122,-0.0 -2,-0.0 0.627 64.1 68.9 -61.2 -19.5 -70.7 -37.2 27.1 107 119 A H T 3 S+ 0 0 117 -3,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.472 96.6 69.5 -78.6 -3.4 -72.9 -38.2 30.1 108 120 A L S < S- 0 0 15 -3,-2.0 2,-0.4 122,-0.1 122,-0.2 -0.650 77.7-131.3-109.2 171.2 -75.7 -36.1 28.5 109 121 A K E -E 229 0B 80 120,-2.2 120,-3.1 -2,-0.2 2,-0.2 -0.922 30.4 -99.0-125.5 143.2 -77.7 -36.7 25.3 110 122 A I E > -E 228 0B 43 -2,-0.4 4,-2.2 118,-0.2 3,-0.3 -0.483 36.6-131.6 -61.8 130.2 -78.5 -34.4 22.4 111 123 A A H > S+ 0 0 0 116,-3.0 4,-3.0 113,-0.4 5,-0.2 0.858 103.2 55.0 -59.4 -42.0 -82.0 -33.1 23.2 112 124 A R H > S+ 0 0 23 112,-1.8 4,-2.1 115,-0.3 -1,-0.2 0.931 110.4 47.6 -56.0 -47.9 -83.5 -33.7 19.8 113 125 A K H > S+ 0 0 121 -3,-0.3 4,-1.8 111,-0.2 -2,-0.2 0.929 113.7 46.6 -57.1 -49.1 -82.4 -37.4 20.0 114 126 A G H X>S+ 0 0 0 -4,-2.2 5,-2.9 1,-0.2 4,-0.6 0.906 111.2 52.2 -61.6 -40.8 -83.8 -37.8 23.5 115 127 A L H ><5S+ 0 0 1 -4,-3.0 3,-0.7 1,-0.2 -1,-0.2 0.893 109.6 48.4 -64.4 -40.4 -87.1 -36.1 22.5 116 128 A I H 3<5S+ 0 0 66 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.826 108.5 55.0 -66.5 -34.9 -87.6 -38.4 19.5 117 129 A E H 3<5S- 0 0 94 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.579 128.0-101.9 -71.3 -13.9 -86.8 -41.4 21.8 118 130 A G T <<5S+ 0 0 39 -3,-0.7 -3,-0.2 -4,-0.6 -2,-0.1 0.489 70.8 148.9 102.2 6.3 -89.7 -40.1 24.0 119 131 A E < - 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0 0 127 -2,-0.3 4,-2.4 1,-0.1 3,-0.5 -0.414 40.2-121.8 -59.1 138.5 -73.1 1.2 27.4 146 158 A P H > S+ 0 0 31 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.832 110.8 56.8 -61.2 -31.5 -73.7 1.8 23.7 147 159 A K H > S+ 0 0 93 2,-0.2 4,-1.0 1,-0.2 386,-0.1 0.888 111.1 44.3 -63.6 -40.0 -70.0 2.4 23.0 148 160 A V H > S+ 0 0 72 -3,-0.5 4,-1.7 2,-0.2 3,-0.5 0.926 113.3 49.3 -67.9 -46.8 -69.1 -1.0 24.5 149 161 A K H X S+ 0 0 4 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.905 106.3 58.0 -62.7 -39.2 -72.0 -2.8 22.7 150 162 A K H X S+ 0 0 20 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.789 104.7 50.3 -62.2 -34.6 -70.9 -1.2 19.4 151 163 A Q H X S+ 0 0 108 -4,-1.0 4,-2.1 -3,-0.5 -1,-0.2 0.869 108.3 53.1 -67.8 -39.9 -67.4 -2.8 19.7 152 164 A L H X S+ 0 0 16 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.847 102.2 59.2 -60.3 -38.7 -69.0 -6.2 20.4 153 165 A V H < S+ 0 0 21 -4,-2.1 91,-0.3 2,-0.2 4,-0.3 0.919 109.4 43.8 -53.6 -46.1 -71.1 -5.8 17.2 154 166 A K H >< S+ 0 0 74 -4,-1.1 3,-1.2 1,-0.2 -2,-0.2 0.935 113.5 50.2 -64.8 -47.5 -67.8 -5.5 15.2 155 167 A Q H 3< S+ 0 0 84 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.827 116.2 41.8 -63.1 -33.5 -66.1 -8.4 17.1 156 168 A F T 3< S+ 0 0 1 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.279 77.1 135.3-103.1 11.5 -69.1 -10.7 16.5 157 169 A T < - 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0 0 38 -2,-0.7 2,-0.4 -4,-0.1 -5,-0.2 -0.326 20.6-120.7 -89.5 174.0 -80.4 25.2 19.7 709 348 B V >> - 0 0 3 -7,-0.7 4,-2.2 -2,-0.1 3,-0.6 -0.949 12.6-133.5-114.7 142.7 -81.3 26.5 16.2 710 349 B A H 3> S+ 0 0 47 -2,-0.4 4,-2.0 1,-0.2 5,-0.1 0.783 101.2 71.3 -62.6 -28.5 -80.9 30.2 15.2 711 350 B D H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.918 111.9 28.0 -52.0 -47.7 -84.5 30.0 13.6 712 351 B L H X4 S+ 0 0 0 -3,-0.6 3,-1.5 2,-0.1 -2,-0.2 0.916 118.0 54.6 -82.6 -48.2 -86.0 29.9 17.0 713 352 B D H 3< S+ 0 0 56 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.745 107.8 51.0 -63.7 -25.0 -83.5 31.7 19.2 714 353 B T T 3< S+ 0 0 85 -4,-2.0 -1,-0.3 -5,-0.2 2,-0.1 0.399 79.2 121.9 -96.3 3.1 -83.5 34.8 17.0 715 354 B I < - 0 0 10 -3,-1.5 6,-0.2 -5,-0.1 7,-0.1 -0.436 59.4-119.4 -61.1 132.3 -87.3 35.2 17.0 716 355 B V S S+ 0 0 102 -2,-0.1 2,-0.2 4,-0.1 -2,-0.1 -0.961 77.6 38.9-127.8 151.6 -88.4 38.6 18.4 717 356 B P S >> S- 0 0 87 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.605 81.0-121.5 -74.5 178.5 -90.0 39.8 20.6 718 357 B F H 3> S+ 0 0 79 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.795 110.1 52.0 -38.4 -45.9 -89.2 37.6 23.7 719 358 B D H 3> S+ 0 0 126 1,-0.3 4,-1.7 2,-0.3 -1,-0.2 0.792 108.1 50.4-101.0 -30.3 -92.7 36.6 24.3 720 359 B K H <> S+ 0 0 62 -3,-0.5 4,-2.6 2,-0.2 -1,-0.3 0.869 108.3 54.6 -66.9 -43.1 -93.3 35.5 20.7 721 360 B R H X S+ 0 0 53 -4,-1.9 4,-2.4 -6,-0.2 -2,-0.3 0.930 107.9 48.8 -54.0 -51.1 -90.1 33.4 20.8 722 361 B I H X S+ 0 0 14 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.919 111.7 50.1 -57.9 -42.9 -91.5 31.6 23.9 723 362 B G H X S+ 0 0 32 -4,-1.7 4,-1.7 1,-0.2 -2,-0.2 0.905 112.1 46.2 -62.3 -44.8 -94.8 31.0 22.1 724 363 B R H X S+ 0 0 36 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.842 111.4 52.3 -68.1 -35.1 -93.1 29.6 19.0 725 364 B K H X S+ 0 0 2 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.831 106.0 54.5 -68.9 -33.9 -90.9 27.4 21.2 726 365 B R H X S+ 0 0 106 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.906 108.5 50.0 -63.7 -40.5 -94.0 26.0 23.0 727 366 B L H X S+ 0 0 29 -4,-1.7 4,-2.8 2,-0.2 5,-0.3 0.842 105.1 55.1 -66.8 -36.3 -95.4 25.1 19.6 728 367 B A H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.914 111.6 46.3 -61.1 -40.3 -92.1 23.3 18.5 729 368 B L H X S+ 0 0 5 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.904 115.6 44.5 -64.3 -46.4 -92.5 21.2 21.7 730 369 B E H X S+ 0 0 64 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.886 116.4 45.3 -69.1 -40.5 -96.2 20.5 21.1 731 370 B T H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.917 113.0 50.3 -69.3 -43.1 -95.8 19.7 17.4 732 371 B G H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.896 111.0 50.9 -58.8 -43.2 -92.8 17.5 18.1 733 372 B T H X S+ 0 0 24 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.918 110.7 47.4 -58.6 -46.8 -94.8 15.7 20.8 734 373 B A H X S+ 0 0 13 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.908 109.8 54.2 -63.2 -43.5 -97.7 15.1 18.4 735 374 B F H X S+ 0 0 0 -4,-2.6 4,-0.7 2,-0.2 -1,-0.2 0.904 111.0 45.7 -56.4 -44.5 -95.3 13.9 15.6 736 375 B I H >< S+ 0 0 0 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.958 119.4 39.0 -65.5 -52.9 -93.8 11.3 18.0 737 376 B E H 3< S+ 0 0 72 -4,-2.5 3,-0.3 1,-0.2 -2,-0.2 0.789 123.9 37.9 -68.7 -32.2 -97.2 10.0 19.4 738 377 B K H >X S+ 0 0 79 -4,-2.9 3,-2.6 -5,-0.2 4,-0.9 0.365 78.9 115.3-102.5 6.4 -99.1 10.1 16.1 739 378 B R T << S+ 0 0 25 -4,-0.7 -1,-0.2 -3,-0.6 -47,-0.2 0.737 78.9 47.2 -52.4 -32.8 -96.4 8.9 13.7 740 379 B S T 34 S+ 0 0 85 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.539 104.5 62.6 -87.2 -3.9 -98.1 5.7 12.8 741 380 B E T <4 S+ 0 0 129 -3,-2.6 -2,-0.2 -52,-0.1 -1,-0.2 0.767 78.7 97.1 -88.4 -28.8 -101.5 7.4 12.1 742 381 B F < - 0 0 24 -4,-0.9 3,-0.1 -3,-0.1 -50,-0.1 -0.428 48.3-173.9 -67.5 136.4 -100.4 9.7 9.3 743 382 B K + 0 0 80 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.751 68.1 9.3 -98.7 -34.6 -101.2 8.3 5.8 744 383 B T S > S- 0 0 66 1,-0.1 4,-1.0 -56,-0.0 3,-0.4 -0.892 78.0-103.6-140.5 166.9 -99.4 10.9 3.6 745 384 B I H > S+ 0 0 8 -2,-0.3 4,-2.6 1,-0.2 3,-0.3 0.864 119.0 63.2 -61.2 -35.6 -97.0 13.8 4.0 746 385 B T H > S+ 0 0 71 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.869 98.2 55.1 -54.2 -41.8 -100.0 16.2 3.5 747 386 B D H > S+ 0 0 69 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.854 109.3 47.5 -59.0 -40.7 -101.5 14.8 6.7 748 387 B V H X S+ 0 0 0 -4,-1.0 4,-2.3 -3,-0.3 -2,-0.2 0.946 114.0 45.9 -66.0 -52.2 -98.3 15.7 8.6 749 388 B I H X S+ 0 0 11 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.929 113.7 49.3 -55.0 -47.6 -98.2 19.2 7.1 750 389 B E H X S+ 0 0 97 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.872 109.9 50.5 -68.6 -37.9 -101.9 19.8 7.8 751 390 B L H X S+ 0 0 32 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.931 111.6 48.6 -61.6 -43.8 -101.7 18.6 11.4 752 391 B F H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.951 110.6 50.4 -60.8 -51.0 -98.7 21.0 11.9 753 392 B K H < S+ 0 0 58 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.864 110.5 50.7 -53.0 -42.1 -100.6 24.0 10.3 754 393 B L H >< S+ 0 0 109 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.928 111.8 46.5 -62.6 -48.9 -103.6 23.3 12.6 755 394 B L H 3< S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.815 114.5 46.8 -62.8 -34.8 -101.5 23.2 15.7 756 395 B V T 3< 0 0 7 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.323 360.0 360.0 -98.5 5.2 -99.5 26.4 14.9 757 396 B K < 0 0 204 -3,-0.9 -3,-0.0 -4,-0.4 -4,-0.0 -0.325 360.0 360.0 -55.9 360.0 -102.4 28.6 13.9