==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-DEC-09 3L8M . COMPND 2 MOLECULE: PROBABLE THIAMINE PYROPHOSPHOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS SAPROPHYTICUS; . AUTHOR J.SEETHARAMAN,S.LEW,D.WANG,H.JANJUA,K.CUNNINGHAM,L.OWENS, . 370 13 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18581.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 17.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.8 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 . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.6 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 4 0 0 1 1 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 1 4 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 . 3 4 1 1 0 5 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 1 1 0 0 0 0 1 1 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 X 0 0 106 0, 0.0 88,-2.0 0, 0.0 89,-1.7 0.000 360.0 360.0 360.0 130.0 45.2 22.4 34.9 2 2 A K E -a 90 0A 63 86,-0.2 22,-0.6 87,-0.2 2,-0.4 -0.856 360.0-170.5-108.8 135.1 42.7 25.1 35.7 3 3 A A E -ab 91 24A 0 87,-2.7 89,-2.5 -2,-0.4 2,-0.5 -0.971 7.6-157.7-126.5 137.2 39.3 25.8 34.1 4 4 A N E -ab 92 25A 0 20,-2.8 22,-3.1 -2,-0.4 2,-0.4 -0.934 10.6-158.0-110.6 131.8 37.0 28.8 34.6 5 5 A L E -ab 93 26A 0 87,-2.9 89,-3.0 -2,-0.5 2,-0.5 -0.908 2.6-158.7-111.6 137.0 33.3 28.4 33.8 6 6 A L E +ab 94 27A 0 20,-2.4 22,-2.8 -2,-0.4 25,-0.2 -0.969 16.3 170.8-115.5 121.6 31.0 31.3 32.9 7 7 A C - 0 0 25 87,-1.8 23,-0.5 -2,-0.5 2,-0.3 0.465 65.7 -46.6-103.6 -6.7 27.2 30.8 33.4 8 8 A G - 0 0 8 22,-0.2 -1,-0.3 86,-0.2 88,-0.1 -0.976 62.9 -77.2 164.4-169.1 26.1 34.3 32.9 9 9 A N S S+ 0 0 111 -2,-0.3 3,-0.4 -3,-0.1 2,-0.4 0.177 75.6 119.6-110.9 18.9 26.8 38.0 33.8 10 10 A R S S- 0 0 140 85,-0.3 87,-0.4 1,-0.2 85,-0.3 -0.716 87.9 -14.2 -90.4 132.3 25.3 38.3 37.3 11 11 A N S S+ 0 0 54 -2,-0.4 117,-3.2 1,-0.2 118,-0.2 0.685 85.8 168.1 55.4 24.6 27.5 39.3 40.3 12 12 A L - 0 0 33 -3,-0.4 -1,-0.2 115,-0.2 115,-0.1 -0.400 46.6-101.4 -67.9 140.5 30.7 38.6 38.3 13 13 A P > - 0 0 29 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.422 53.0 -96.8 -60.5 135.7 33.9 39.9 39.9 14 14 A K T 3 S+ 0 0 165 1,-0.3 0, 0.0 2,-0.1 0, 0.0 -0.272 103.9 6.3 -58.3 138.4 34.7 43.1 38.0 15 15 A H T >> S+ 0 0 116 1,-0.1 4,-2.7 -3,-0.1 3,-0.5 0.556 82.8 139.1 67.5 9.3 37.3 42.7 35.2 16 16 A I H <> S+ 0 0 10 -3,-1.9 4,-0.8 1,-0.2 -2,-0.1 0.795 71.4 50.3 -56.0 -27.9 37.3 38.9 35.6 17 17 A L H 34 S+ 0 0 24 -4,-0.2 -1,-0.2 2,-0.2 -3,-0.1 0.841 114.5 40.6 -81.5 -32.1 37.3 38.5 31.8 18 18 A V H X4 S+ 0 0 118 -3,-0.5 3,-1.3 2,-0.2 -2,-0.2 0.915 114.3 52.3 -78.3 -45.0 40.2 40.9 31.1 19 19 A E H 3< S+ 0 0 121 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.716 123.3 28.0 -65.4 -24.4 42.4 39.8 34.1 20 20 A H T >< S+ 0 0 45 -4,-0.8 3,-1.8 -5,-0.3 -1,-0.3 -0.029 78.9 132.5-125.8 28.5 42.2 36.1 33.2 21 21 A K T < S+ 0 0 88 -3,-1.3 -2,-0.1 1,-0.3 4,-0.1 0.713 74.0 48.6 -53.7 -25.6 41.7 36.4 29.4 22 22 A H T 3 S+ 0 0 175 -4,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.512 91.0 95.0 -98.1 -2.3 44.4 33.8 28.7 23 23 A E S < S- 0 0 70 -3,-1.8 2,-0.6 1,-0.1 -20,-0.1 -0.194 92.4 -79.9 -78.4 176.8 43.2 31.1 31.1 24 24 A H E -b 3 0A 70 -22,-0.6 -20,-2.8 18,-0.1 2,-0.4 -0.699 51.7-167.8 -81.9 121.3 41.0 28.2 30.0 25 25 A W E -b 4 0A 2 -2,-0.6 18,-2.5 16,-0.4 19,-0.6 -0.938 10.4-165.4-116.8 135.5 37.4 29.3 29.8 26 26 A I E -bc 5 44A 0 -22,-3.1 -20,-2.4 -2,-0.4 2,-0.5 -0.931 15.9-139.2-114.0 133.0 34.3 27.1 29.4 27 27 A G E -bc 6 45A 0 17,-1.8 19,-2.4 -2,-0.4 2,-0.5 -0.825 13.1-168.9-100.6 130.0 30.9 28.6 28.4 28 28 A I E > - c 0 46A 1 -22,-2.8 3,-2.4 -2,-0.5 19,-0.2 -0.961 59.9 -56.7-115.5 116.5 27.6 27.4 30.1 29 29 A D T >> S+ 0 0 52 17,-3.2 3,-1.2 -2,-0.5 4,-0.5 -0.312 132.9 8.5 54.0-120.7 24.4 28.7 28.4 30 30 A R H 3> S+ 0 0 187 -23,-0.5 4,-1.6 1,-0.3 -1,-0.3 0.731 120.3 73.1 -61.7 -24.7 24.6 32.5 28.2 31 31 A G H <> S+ 0 0 0 -3,-2.4 4,-2.5 -24,-0.3 -1,-0.3 0.900 87.8 65.4 -57.0 -37.4 28.2 32.5 29.5 32 32 A T H <> S+ 0 0 0 -3,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.931 103.9 41.4 -49.9 -57.3 29.1 31.2 26.0 33 33 A L H X S+ 0 0 19 -4,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.841 112.0 55.7 -63.2 -34.2 28.1 34.4 24.2 34 34 A I H X S+ 0 0 41 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.905 108.0 49.8 -65.8 -39.5 29.6 36.7 26.9 35 35 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.4 2,-0.2 3,-0.7 0.974 113.7 43.7 -60.4 -55.3 33.0 34.9 26.5 36 36 A L H ><5S+ 0 0 42 -4,-2.0 3,-2.5 1,-0.2 -2,-0.2 0.886 108.9 57.4 -56.3 -45.4 33.0 35.3 22.7 37 37 A E H 3<5S+ 0 0 147 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.803 105.0 52.3 -57.6 -31.1 31.8 38.9 22.8 38 38 A S T <<5S- 0 0 58 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.298 126.5-106.5 -85.9 5.6 34.8 39.7 25.0 39 39 A G T < 5S+ 0 0 48 -3,-2.5 2,-0.5 1,-0.3 -3,-0.2 0.795 76.7 137.9 73.8 27.6 36.9 38.1 22.3 40 40 A I < - 0 0 8 -5,-2.4 -1,-0.3 -6,-0.2 -2,-0.2 -0.921 48.1-141.7-109.4 129.5 37.6 35.0 24.3 41 41 A T - 0 0 98 -2,-0.5 -16,-0.4 -3,-0.1 2,-0.1 -0.806 19.4-136.0 -93.0 113.8 37.4 31.5 22.7 42 42 A P - 0 0 3 0, 0.0 -16,-0.2 0, 0.0 3,-0.2 -0.420 9.9-134.0 -67.9 139.3 35.9 28.9 25.0 43 43 A Q S S- 0 0 92 -18,-2.5 2,-0.3 1,-0.3 -17,-0.2 0.852 87.3 -31.4 -57.8 -34.4 37.6 25.5 25.1 44 44 A F E -c 26 0A 2 -19,-0.6 -17,-1.8 2,-0.0 2,-0.3 -0.939 64.5-140.8-176.0 161.2 34.1 24.2 24.8 45 45 A A E -cd 27 65A 0 19,-2.5 21,-2.4 -2,-0.3 2,-0.4 -0.984 2.4-157.7-140.4 150.7 30.5 25.2 25.7 46 46 A V E +c 28 0A 6 -19,-2.4 -17,-3.2 -2,-0.3 -14,-0.2 -0.953 51.3 64.9-122.9 142.0 27.3 23.5 26.9 47 47 A G S S- 0 0 9 -2,-0.4 2,-0.5 19,-0.3 -2,-0.1 -0.408 85.1 -83.7 127.4 157.1 23.9 25.0 26.4 48 48 A D + 0 0 92 -2,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.793 58.6 179.9 -89.3 139.6 21.3 26.0 23.7 49 49 A F - 0 0 18 -2,-0.5 2,-0.1 -17,-0.1 -19,-0.1 -0.926 28.4-104.5-142.2 147.5 22.9 29.4 23.1 50 50 A D - 0 0 114 -2,-0.3 2,-0.3 2,-0.0 0, 0.0 -0.417 30.3-154.2 -82.3 157.0 21.3 31.7 20.4 51 51 A S - 0 0 28 -2,-0.1 3,-0.1 1,-0.1 -1,-0.0 -0.843 18.1-165.0-125.9 163.9 22.6 32.3 16.9 52 52 A I S S+ 0 0 151 1,-0.4 2,-0.3 -2,-0.3 3,-0.1 0.297 78.2 8.8-129.3 2.8 22.2 35.2 14.5 53 53 A S > - 0 0 57 1,-0.1 4,-2.2 0, 0.0 3,-0.5 -0.892 69.5-113.9-178.6 149.3 23.4 33.4 11.3 54 54 A D H > S+ 0 0 142 -2,-0.3 4,-3.3 1,-0.2 5,-0.3 0.897 114.9 63.0 -58.4 -41.9 24.3 30.0 10.0 55 55 A S H > S+ 0 0 97 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.900 110.6 40.2 -48.6 -45.0 27.9 31.2 9.6 56 56 A E H >> S+ 0 0 52 -3,-0.5 4,-2.6 2,-0.2 3,-0.6 0.990 115.3 46.4 -68.3 -65.4 28.0 31.7 13.4 57 57 A R H 3X S+ 0 0 101 -4,-2.2 4,-3.1 1,-0.3 -2,-0.2 0.854 112.1 54.3 -48.0 -38.8 26.1 28.7 14.6 58 58 A N H 3< S+ 0 0 95 -4,-3.3 -1,-0.3 -5,-0.3 -2,-0.2 0.928 111.9 44.8 -60.5 -45.1 28.2 26.6 12.2 59 59 A F H XX S+ 0 0 75 -4,-1.4 4,-1.4 -3,-0.6 3,-0.9 0.975 118.9 39.7 -61.9 -60.6 31.3 28.1 13.8 60 60 A I H 3X>S+ 0 0 1 -4,-2.6 5,-4.1 1,-0.3 4,-1.6 0.882 114.1 55.3 -57.8 -44.1 30.2 27.7 17.5 61 61 A Q H 3<5S+ 0 0 79 -4,-3.1 -1,-0.3 -5,-0.3 -2,-0.1 -0.183 115.3 36.1 -87.5 42.7 28.6 24.2 16.8 62 62 A Q H <45S+ 0 0 114 -3,-0.9 -1,-0.2 -2,-0.7 -2,-0.2 0.330 129.3 23.9-160.2 -22.8 31.8 22.7 15.4 63 63 A Q H <5S+ 0 0 128 -4,-1.4 -3,-0.2 -3,-0.2 -2,-0.2 0.483 135.9 18.8-128.0 -11.3 34.7 24.1 17.4 64 64 A I T <5S+ 0 0 4 -4,-1.6 -19,-2.5 -5,-0.4 2,-0.4 0.669 100.2 79.9-126.7 -51.2 33.1 25.2 20.7 65 65 A E B < -d 45 0A 21 -5,-4.1 2,-0.3 -21,-0.2 -19,-0.2 -0.497 54.4-174.2 -70.9 120.8 29.7 23.5 21.3 66 66 A I - 0 0 32 -21,-2.4 -19,-0.3 -2,-0.4 -22,-0.0 -0.765 15.7-147.2-108.9 162.4 30.0 20.0 22.7 67 67 A N - 0 0 113 -2,-0.3 -21,-0.1 -21,-0.1 -2,-0.0 -0.532 13.5-167.4-130.6 68.1 26.9 17.7 23.2 68 68 A P - 0 0 21 0, 0.0 2,-0.3 0, 0.0 10,-0.1 -0.283 29.0-113.9 -57.8 137.2 27.4 15.4 26.2 69 69 A Y 0 0 235 1,-0.1 -2,-0.0 9,-0.0 0, 0.0 -0.545 360.0 360.0 -75.5 132.6 24.8 12.6 26.3 70 70 A N 0 0 85 -2,-0.3 3,-0.1 2,-0.0 -1,-0.1 -0.257 360.0 360.0-150.4 360.0 22.4 12.8 29.3 71 ! 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 72 74 A D 0 0 123 0, 0.0 284,-2.6 0, 0.0 285,-0.4 0.000 360.0 360.0 360.0-100.8 18.9 14.5 33.3 73 75 A D B -J 355 0B 45 282,-0.3 282,-0.2 283,-0.1 -3,-0.0 -0.483 360.0-106.5 -82.7 154.3 21.8 16.7 34.5 74 76 A T > - 0 0 30 280,-1.0 4,-1.6 -2,-0.1 5,-0.2 -0.226 32.7-105.3 -71.8 167.5 21.8 20.5 34.3 75 77 A D H > S+ 0 0 56 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.882 122.5 51.3 -63.1 -36.5 24.0 22.3 31.8 76 78 A L H > S+ 0 0 19 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.885 106.8 52.8 -68.3 -37.8 26.4 23.3 34.5 77 79 A A H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.846 111.3 46.6 -67.6 -32.9 26.7 19.7 35.8 78 80 A L H X S+ 0 0 11 -4,-1.6 4,-3.5 2,-0.2 5,-0.2 0.920 109.2 54.4 -72.5 -45.6 27.6 18.5 32.4 79 81 A G H X S+ 0 0 0 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.891 111.0 47.3 -54.2 -41.0 30.1 21.3 31.9 80 82 A I H >X S+ 0 0 1 -4,-2.1 4,-2.6 2,-0.2 3,-0.8 0.966 113.3 44.9 -64.3 -58.1 31.7 20.2 35.2 81 83 A D H 3X S+ 0 0 40 -4,-2.1 4,-2.2 1,-0.3 -2,-0.2 0.913 112.7 53.5 -53.4 -44.8 31.9 16.5 34.4 82 84 A Q H 3X S+ 0 0 28 -4,-3.5 4,-0.7 1,-0.2 -1,-0.3 0.768 109.3 48.5 -63.1 -27.4 33.1 17.4 30.9 83 85 A A H <<>S+ 0 0 0 -4,-1.1 5,-2.2 -3,-0.8 3,-0.5 0.877 110.3 50.4 -78.9 -40.0 35.9 19.5 32.4 84 86 A V H ><5S+ 0 0 24 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.833 105.6 58.1 -65.8 -31.6 36.9 16.7 34.8 85 87 A K H 3<5S+ 0 0 144 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.808 104.0 51.7 -67.7 -29.7 37.0 14.3 31.8 86 88 A R T 3<5S- 0 0 108 -4,-0.7 -1,-0.2 -3,-0.5 -2,-0.2 0.360 126.2 -98.3 -88.5 4.3 39.6 16.5 30.1 87 89 A G T < 5 + 0 0 48 -3,-1.1 2,-0.5 1,-0.3 -3,-0.2 0.614 68.2 153.4 92.5 11.1 41.9 16.6 33.2 88 90 A Y < + 0 0 13 -5,-2.2 -1,-0.3 1,-0.2 -86,-0.2 -0.648 13.9 175.5 -76.2 122.9 40.9 19.9 34.7 89 91 A R + 0 0 129 -88,-2.0 33,-2.9 -2,-0.5 2,-0.6 0.741 64.3 51.2-100.1 -30.2 41.6 19.7 38.4 90 92 A N E -ae 2 122A 65 -89,-1.7 -87,-2.7 31,-0.2 2,-0.5 -0.962 69.7-175.6-113.2 117.0 40.8 23.2 39.7 91 93 A I E -ae 3 123A 0 31,-2.7 33,-2.7 -2,-0.6 2,-0.6 -0.963 10.6-169.5-120.0 125.2 37.5 24.5 38.5 92 94 A D E -ae 4 124A 22 -89,-2.5 -87,-2.9 -2,-0.5 2,-0.6 -0.954 9.1-159.6-112.9 116.9 36.2 28.0 39.2 93 95 A V E -ae 5 125A 1 31,-3.2 33,-3.2 -2,-0.6 2,-0.3 -0.865 12.9-179.2-100.5 121.6 32.5 28.6 38.4 94 96 A Y E +ae 6 126A 12 -89,-3.0 -87,-1.8 -2,-0.6 -86,-0.2 -0.818 59.8 34.4-114.4 156.5 31.5 32.2 37.9 95 97 A G S S+ 0 0 11 31,-0.6 -85,-0.3 -2,-0.3 -1,-0.1 0.505 78.4 113.8 80.8 6.4 28.0 33.5 37.1 96 98 A A + 0 0 16 30,-0.3 2,-0.2 -3,-0.2 11,-0.2 0.320 58.6 78.0 -93.9 8.4 26.1 31.0 39.1 97 99 A T S S+ 0 0 6 -87,-0.4 -87,-0.1 29,-0.2 3,-0.1 -0.734 74.8 27.9-114.6 164.8 24.6 33.3 41.8 98 100 A G S S+ 0 0 22 -2,-0.2 6,-0.2 1,-0.2 5,-0.1 -0.180 89.5 52.4 80.9-179.0 21.7 35.8 41.9 99 101 A G S S+ 0 0 16 4,-0.1 2,-0.8 2,-0.1 -1,-0.2 -0.255 110.5 20.0 57.5-131.5 18.6 35.7 39.8 100 102 A R >> - 0 0 41 1,-0.2 3,-1.2 -3,-0.1 4,-0.9 -0.638 69.1-161.5 -75.8 110.2 16.6 32.4 39.9 101 103 A L H 3> S+ 0 0 10 -2,-0.8 4,-2.4 1,-0.3 5,-0.2 0.667 80.5 76.1 -67.8 -20.4 17.9 30.7 43.1 102 104 A D H 3> S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.872 100.5 46.9 -60.1 -29.9 16.7 27.2 42.2 103 105 A H H <> S+ 0 0 89 -3,-1.2 4,-2.7 2,-0.2 -1,-0.2 0.920 106.4 54.5 -75.4 -46.6 19.8 27.2 39.9 104 106 A F H X S+ 0 0 2 -4,-0.9 4,-1.1 1,-0.2 -2,-0.2 0.895 110.3 50.2 -52.1 -41.3 22.2 28.6 42.5 105 107 A X H X S+ 0 0 15 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.859 106.5 52.6 -65.9 -39.6 21.0 25.6 44.6 106 108 A G H X S+ 0 0 3 -4,-1.3 4,-1.6 1,-0.2 -1,-0.2 0.909 104.5 57.3 -63.4 -38.6 21.6 23.1 41.8 107 109 A A H X S+ 0 0 3 -4,-2.7 4,-1.1 1,-0.2 -1,-0.2 0.864 105.0 52.0 -59.9 -33.8 25.1 24.5 41.5 108 110 A L H X S+ 0 0 9 -4,-1.1 4,-1.1 1,-0.2 -1,-0.2 0.857 101.5 59.9 -71.2 -34.3 25.5 23.6 45.2 109 111 A Q H < S+ 0 0 9 -4,-1.7 4,-0.4 1,-0.2 3,-0.4 0.889 101.0 56.2 -59.5 -38.6 24.4 20.0 44.6 110 112 A I H >< S+ 0 0 3 -4,-1.6 3,-1.7 1,-0.2 -1,-0.2 0.923 102.4 53.0 -60.5 -45.8 27.3 19.6 42.1 111 113 A L H 3< S+ 0 0 10 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.791 109.4 52.8 -59.8 -26.5 29.9 20.5 44.7 112 114 A E T 3< S+ 0 0 31 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.504 76.6 123.9 -89.5 -5.5 28.4 17.8 46.9 113 115 A K X> - 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