==== 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 16-NOV-98 1B02 . COMPND 2 MOLECULE: PROTEIN (THYMIDYLATE SYNTHASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR K.M.FOX,F.MALEY,A.GARIBIAN,L.CHANGCHIEN,P.VANROEY . 280 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13282.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 192 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 24 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 68 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 1 1 0 0 1 0 1 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 1 2 1 0 0 1 0 0 1 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 0 0 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 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 0 146 0, 0.0 2,-0.3 0, 0.0 241,-0.3 0.000 360.0 360.0 360.0 -46.1 0.2 22.6 8.7 2 2 A T > - 0 0 6 239,-0.1 4,-2.0 1,-0.1 5,-0.2 -0.886 360.0-123.8-125.0 157.9 1.7 26.1 8.9 3 3 A Q H > S+ 0 0 46 -2,-0.3 4,-2.1 2,-0.2 5,-0.2 0.943 110.9 43.2 -63.0 -49.9 2.5 28.5 11.7 4 4 A F H > S+ 0 0 3 2,-0.2 4,-3.5 1,-0.2 5,-0.3 0.931 113.2 50.5 -63.6 -48.7 0.5 31.4 10.2 5 5 A D H > S+ 0 0 0 52,-0.3 4,-2.8 1,-0.2 5,-0.2 0.924 112.2 47.9 -56.4 -46.9 -2.5 29.4 9.1 6 6 A K H X S+ 0 0 153 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.914 118.0 39.8 -61.4 -46.1 -2.9 27.8 12.6 7 7 A Q H X S+ 0 0 45 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.898 116.7 50.9 -70.8 -41.7 -2.6 31.1 14.4 8 8 A Y H X S+ 0 0 1 -4,-3.5 4,-2.2 -5,-0.2 5,-0.2 0.954 109.7 48.4 -60.4 -53.7 -4.7 33.0 11.9 9 9 A N H X S+ 0 0 21 -4,-2.8 4,-2.5 -5,-0.3 -1,-0.2 0.876 110.1 53.0 -55.7 -41.6 -7.6 30.5 11.9 10 10 A S H X S+ 0 0 73 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.905 109.2 47.3 -63.0 -44.0 -7.7 30.4 15.7 11 11 A I H X S+ 0 0 8 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.905 112.4 50.3 -64.6 -41.8 -7.9 34.2 16.1 12 12 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.919 109.3 51.3 -62.2 -44.4 -10.7 34.3 13.4 13 13 A K H X S+ 0 0 115 -4,-2.5 4,-1.6 1,-0.2 5,-0.2 0.916 109.7 50.8 -58.7 -43.7 -12.6 31.5 15.3 14 14 A D H X S+ 0 0 43 -4,-2.2 4,-3.3 1,-0.2 5,-0.4 0.927 110.4 47.8 -60.2 -47.9 -12.3 33.6 18.5 15 15 A I H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.858 112.5 49.7 -62.2 -37.2 -13.6 36.8 16.8 16 16 A I H < S+ 0 0 36 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.775 121.7 33.4 -74.4 -26.6 -16.5 34.9 15.3 17 17 A N H < S+ 0 0 103 -4,-1.6 -2,-0.2 -3,-0.2 -3,-0.2 0.736 138.4 15.2-100.8 -28.1 -17.5 33.2 18.6 18 18 A N H < S+ 0 0 107 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.269 89.5 130.2-130.5 9.4 -16.6 35.8 21.1 19 19 A G < - 0 0 21 -4,-1.3 2,-0.5 -5,-0.4 24,-0.2 -0.241 54.5-125.2 -66.0 156.0 -16.2 39.0 19.1 20 20 A I E -A 42 0A 113 22,-2.7 22,-1.9 2,-0.0 2,-0.2 -0.890 21.3-136.8-105.3 131.0 -18.0 42.2 20.1 21 21 A S E -A 41 0A 44 -2,-0.5 20,-0.2 20,-0.2 3,-0.2 -0.554 12.0-162.9 -86.8 151.7 -20.2 43.9 17.5 22 22 A D > + 0 0 34 18,-1.2 3,-2.0 -2,-0.2 5,-0.2 0.007 52.6 122.2-119.5 24.9 -20.2 47.7 16.9 23 23 A E T 3 S+ 0 0 109 1,-0.3 -1,-0.1 17,-0.2 4,-0.1 0.748 70.5 59.3 -59.1 -25.8 -23.5 47.7 15.1 24 24 A E T 3 S+ 0 0 178 -3,-0.2 2,-0.3 2,-0.1 -1,-0.3 0.465 98.6 74.7 -84.4 -1.5 -24.9 50.2 17.7 25 25 A F S < S- 0 0 137 -3,-2.0 2,-1.6 1,-0.0 -3,-0.1 -0.766 88.0-109.6-115.5 160.2 -22.3 52.8 17.0 26 26 A D - 0 0 152 -2,-0.3 -3,-0.1 2,-0.0 -2,-0.1 -0.637 46.8-164.8 -85.0 83.1 -21.6 55.3 14.2 27 27 A V - 0 0 22 -2,-1.6 11,-0.1 -5,-0.2 12,-0.1 -0.237 23.4-128.9 -68.3 158.6 -18.5 53.6 12.8 28 28 A R S S+ 0 0 158 9,-0.1 2,-0.2 10,-0.1 -1,-0.1 0.795 81.0 84.5 -78.8 -31.4 -16.1 55.4 10.4 29 29 A T - 0 0 10 9,-0.3 9,-3.0 250,-0.1 2,-0.3 -0.511 54.4-170.9 -82.1 142.0 -16.0 52.8 7.7 30 30 A K B -F 37 0B 85 7,-0.3 249,-2.6 -2,-0.2 6,-0.1 -0.961 33.4 -98.6-127.5 144.6 -18.6 52.5 4.9 31 31 A W B > -G 278 0C 7 5,-3.2 4,-1.1 -2,-0.3 247,-0.2 -0.357 26.2-127.6 -66.3 140.7 -18.9 49.6 2.4 32 32 A D T 4 S+ 0 0 81 245,-1.3 -1,-0.1 2,-0.1 246,-0.1 0.883 100.2 37.5 -53.5 -46.7 -17.4 50.2 -1.1 33 33 A S T 4 S+ 0 0 78 1,-0.1 -1,-0.1 244,-0.1 245,-0.0 0.969 129.9 17.2 -71.8 -87.0 -20.5 49.2 -3.0 34 34 A D T 4 S- 0 0 87 1,-0.1 -2,-0.1 3,-0.0 -1,-0.1 0.602 91.5-129.0 -66.2 -14.3 -23.7 50.5 -1.3 35 35 A G < + 0 0 38 -4,-1.1 -3,-0.1 1,-0.2 -1,-0.1 0.701 57.8 145.8 72.9 17.3 -21.9 53.0 0.9 36 36 A T - 0 0 59 1,-0.1 -5,-3.2 -6,-0.1 -1,-0.2 -0.491 62.7 -72.1 -85.5 157.7 -23.7 51.7 4.0 37 37 A P B -F 30 0B 59 0, 0.0 2,-0.8 0, 0.0 -7,-0.3 -0.230 45.2-141.1 -51.6 128.4 -22.0 51.5 7.4 38 38 A A - 0 0 0 -9,-3.0 -9,-0.3 -3,-0.1 2,-0.2 -0.846 25.9-173.2 -96.8 109.6 -19.4 48.8 7.6 39 39 A H - 0 0 21 -2,-0.8 186,-2.0 -12,-0.1 187,-0.3 -0.597 4.1-161.0-102.5 165.0 -19.5 47.1 10.9 40 40 A T E - B 0 224A 9 184,-0.3 -18,-1.2 -2,-0.2 2,-0.4 -0.837 21.5-129.8-138.0 172.9 -17.3 44.5 12.6 41 41 A L E +AB 21 223A 43 182,-1.5 182,-1.8 -2,-0.3 2,-0.3 -0.980 45.5 178.8-120.9 132.4 -17.0 41.9 15.3 42 42 A S E -AB 20 222A 19 -22,-1.9 -22,-2.7 -2,-0.4 2,-0.3 -0.918 32.5-170.1-144.4 169.2 -13.9 42.3 17.3 43 43 A V E - B 0 221A 18 178,-2.0 178,-2.0 -2,-0.3 2,-0.3 -0.857 29.0-123.6-140.4 168.8 -11.5 41.4 20.1 44 44 A I E + B 0 220A 127 -2,-0.3 176,-0.2 1,-0.2 175,-0.2 -0.898 69.0 17.1-126.9 156.2 -8.5 43.3 21.5 45 45 A S E + 0 0 96 174,-1.9 2,-0.4 -2,-0.3 -1,-0.2 0.980 67.5 167.9 53.2 80.6 -4.8 42.7 22.1 46 46 A K E - B 0 218A 56 172,-2.2 172,-3.1 -3,-0.1 2,-0.4 -0.931 14.4-161.3-121.5 146.6 -3.9 39.7 20.0 47 47 A Q E - B 0 217A 88 -2,-0.4 2,-0.4 170,-0.2 170,-0.2 -0.974 10.2-163.8-134.2 145.2 -0.4 38.4 19.2 48 48 A M E - B 0 216A 0 168,-2.7 168,-3.1 -2,-0.4 2,-0.4 -0.989 12.3-164.3-125.8 131.9 1.2 36.2 16.6 49 49 A R E - B 0 215A 109 -2,-0.4 2,-0.4 166,-0.2 166,-0.2 -0.946 7.6-179.3-121.8 140.3 4.7 34.7 17.0 50 50 A F E - B 0 214A 4 164,-2.4 164,-2.8 -2,-0.4 -2,-0.0 -0.999 24.0-156.1-138.0 137.7 7.1 33.1 14.5 51 51 A D - 0 0 90 -2,-0.4 -1,-0.1 162,-0.2 164,-0.1 0.475 48.1-117.6 -88.6 -4.0 10.6 31.7 14.9 52 52 A N S S+ 0 0 16 162,-0.1 159,-0.1 2,-0.1 161,-0.0 0.680 82.7 122.5 75.0 20.9 11.2 32.3 11.2 53 53 A S S S+ 0 0 83 2,-0.0 2,-0.3 0, 0.0 -1,-0.1 0.550 81.7 32.3 -84.7 -8.3 11.7 28.6 10.5 54 54 A E S S- 0 0 54 190,-0.0 -2,-0.1 -52,-0.0 190,-0.1 -0.918 92.3-105.2-139.8 163.7 8.9 29.2 8.0 55 55 A V - 0 0 7 188,-0.6 2,-1.3 -2,-0.3 -51,-0.2 -0.841 38.1-124.1 -94.2 121.0 7.7 32.0 5.8 56 56 A P + 0 0 3 0, 0.0 2,-0.3 0, 0.0 141,-0.2 -0.502 60.7 127.5 -70.0 94.4 4.5 33.5 7.3 57 57 A I - 0 0 2 -2,-1.3 -52,-0.3 137,-0.1 -53,-0.2 -0.992 58.6-110.3-149.2 142.4 2.0 33.3 4.5 58 58 A L - 0 0 1 -2,-0.3 5,-0.3 132,-0.1 181,-0.0 -0.459 23.6-178.3 -74.1 143.5 -1.5 31.9 4.3 59 59 A T S S+ 0 0 0 -2,-0.2 211,-1.5 210,-0.1 -1,-0.1 0.427 71.0 79.4-118.4 -5.4 -2.1 28.7 2.2 60 60 A T S S+ 0 0 0 209,-0.2 2,-0.3 177,-0.1 211,-0.2 0.532 108.9 15.4 -79.5 -6.7 -5.9 28.4 2.7 61 61 A K S S- 0 0 15 209,-0.2 2,-0.6 176,-0.1 211,-0.2 -0.972 95.4 -83.6-158.1 164.4 -6.4 31.1 0.1 62 62 A K - 0 0 103 209,-0.5 2,-0.5 -2,-0.3 211,-0.3 -0.662 42.4-158.7 -79.5 119.0 -4.4 32.8 -2.7 63 63 A V - 0 0 5 -2,-0.6 2,-2.9 -5,-0.3 3,-0.2 -0.873 19.4-134.0-102.5 127.0 -2.4 35.7 -1.2 64 64 A A > + 0 0 32 -2,-0.5 4,-1.8 1,-0.2 3,-0.5 -0.379 41.4 163.3 -75.3 65.2 -1.2 38.5 -3.5 65 65 A W H > + 0 0 43 -2,-2.9 4,-2.1 1,-0.2 -1,-0.2 0.795 67.7 57.5 -56.5 -34.7 2.3 38.3 -2.1 66 66 A K H > S+ 0 0 98 -3,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.916 107.6 47.9 -64.0 -42.3 3.8 40.2 -4.9 67 67 A T H > S+ 0 0 35 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.882 108.5 55.4 -64.5 -40.0 1.5 43.2 -4.3 68 68 A A H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.934 110.0 44.7 -59.0 -48.4 2.3 43.0 -0.6 69 69 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.871 110.4 55.4 -65.0 -37.3 6.0 43.4 -1.2 70 70 A K H X S+ 0 0 48 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.908 108.6 47.6 -62.2 -41.9 5.4 46.1 -3.8 71 71 A E H X S+ 0 0 8 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.911 110.1 53.7 -64.9 -42.0 3.5 48.1 -1.2 72 72 A L H X>S+ 0 0 3 -4,-2.1 4,-3.1 1,-0.2 5,-0.5 0.934 110.2 45.8 -57.2 -49.3 6.3 47.5 1.3 73 73 A L H X>S+ 0 0 12 -4,-2.6 5,-3.4 1,-0.2 4,-0.8 0.841 108.6 57.7 -63.8 -33.4 8.9 48.9 -1.1 74 74 A W H <5S+ 0 0 0 -4,-1.8 6,-2.1 -5,-0.2 -1,-0.2 0.895 118.1 31.8 -63.7 -39.7 6.6 51.8 -1.8 75 75 A I H <5S+ 0 0 4 -4,-2.0 -2,-0.2 4,-0.2 -3,-0.2 0.947 131.5 27.4 -82.9 -55.0 6.6 52.8 1.8 76 76 A W H <5S+ 0 0 3 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.1 0.860 131.6 27.5 -80.6 -40.7 10.0 51.7 3.2 77 77 A Q T <> -H 103 0D 46 21,-0.2 4,-1.2 1,-0.2 3,-0.9 -0.750 47.8-165.4 -88.2 105.0 2.3 59.1 -4.1 83 83 A V H 3> S+ 0 0 1 19,-1.9 4,-2.1 -2,-0.9 -1,-0.2 0.791 90.1 66.4 -57.6 -26.2 -0.5 56.6 -4.9 84 84 A N H 3> S+ 0 0 85 18,-0.7 4,-2.1 2,-0.2 -1,-0.3 0.895 94.2 53.2 -61.9 -44.8 0.6 57.2 -8.5 85 85 A D H <> S+ 0 0 53 -3,-0.9 4,-0.9 1,-0.2 -1,-0.2 0.875 111.2 49.5 -58.3 -36.9 4.0 55.7 -8.0 86 86 A L H <>S+ 0 0 0 -4,-1.2 5,-1.9 2,-0.2 3,-0.5 0.873 105.6 54.2 -69.5 -41.0 2.1 52.6 -6.7 87 87 A N H ><5S+ 0 0 37 -4,-2.1 3,-1.8 1,-0.2 -2,-0.2 0.882 101.2 62.5 -60.8 -37.4 -0.2 52.5 -9.7 88 88 A M H 3<5S+ 0 0 145 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.874 101.6 49.9 -54.5 -40.7 2.9 52.5 -11.8 89 89 A M T 3<5S- 0 0 55 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.525 127.6-103.1 -76.9 -6.3 3.8 49.1 -10.2 90 90 A G T < 5S+ 0 0 53 -3,-1.8 2,-0.4 -4,-0.3 -3,-0.2 0.742 78.6 131.8 91.0 26.2 0.3 47.9 -11.0 91 91 A V < + 0 0 3 -5,-1.9 -1,-0.3 -8,-0.1 -2,-0.1 -0.931 23.7 166.7-115.2 134.9 -1.2 48.3 -7.5 92 92 A H > + 0 0 102 -2,-0.4 3,-0.9 2,-0.1 4,-0.4 0.142 44.0 112.3-130.1 18.4 -4.5 49.9 -6.8 93 93 A I T 3 S+ 0 0 19 1,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.650 87.2 42.6 -67.3 -14.1 -5.2 48.8 -3.2 94 94 A W T >> S+ 0 0 1 -11,-0.1 3,-1.7 1,-0.1 4,-0.5 0.422 83.7 99.4-109.9 -3.2 -4.7 52.4 -2.0 95 95 A D G X4 S+ 0 0 46 -3,-0.9 3,-1.1 1,-0.3 -2,-0.1 0.825 72.7 65.6 -53.1 -37.5 -6.7 54.1 -4.8 96 96 A Q G 34 S+ 0 0 79 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.725 109.1 37.2 -61.0 -24.0 -9.8 54.5 -2.7 97 97 A W G <4 S+ 0 0 26 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.366 82.2 133.5-110.1 3.5 -8.0 56.9 -0.3 98 98 A K << - 0 0 82 -3,-1.1 6,-0.2 -4,-0.5 5,-0.1 -0.305 49.6-138.5 -55.1 132.0 -5.9 58.8 -2.9 99 99 A Q > - 0 0 72 4,-3.2 3,-2.0 1,-0.1 -1,-0.1 -0.240 29.4 -89.3 -86.3 179.8 -6.3 62.5 -2.2 100 100 A E T 3 S+ 0 0 204 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.865 129.2 52.7 -57.7 -38.9 -6.7 65.3 -4.8 101 101 A D T 3 S- 0 0 105 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.319 121.1-109.3 -81.2 9.3 -2.9 65.7 -5.0 102 102 A G S < S+ 0 0 14 -3,-2.0 -19,-1.9 1,-0.3 -18,-0.7 0.428 87.6 102.5 79.2 -2.1 -2.7 62.0 -5.8 103 103 A T B S-H 82 0D 18 -21,-0.2 -4,-3.2 -20,-0.1 -1,-0.3 -0.467 76.9-125.5-105.7 178.4 -1.1 61.3 -2.4 104 104 A I - 0 0 1 -23,-1.4 53,-2.3 1,-0.5 54,-0.6 0.001 60.9-107.3-110.9 25.0 -2.3 59.9 0.9 105 105 A G B -I 156 0E 3 51,-0.2 2,-2.3 -24,-0.2 -1,-0.5 -0.316 67.9 -25.7 83.8-168.5 -1.1 62.9 2.9 106 106 A H S S+ 0 0 72 49,-3.0 2,-0.3 46,-0.2 -1,-0.1 -0.361 107.4 110.5 -78.6 59.4 1.8 63.2 5.3 107 107 A A > - 0 0 0 -2,-2.3 3,-2.3 48,-0.1 -3,-0.2 -0.802 66.7 -9.2-131.9 172.1 1.7 59.5 6.1 108 108 A Y T >> S+ 0 0 12 1,-0.3 3,-1.8 -2,-0.3 4,-1.7 -0.131 131.1 21.5 44.6-120.3 3.5 56.2 5.6 109 109 A G H 3> S+ 0 0 0 -29,-0.5 4,-1.4 1,-0.3 -1,-0.3 0.804 122.1 61.6 -42.6 -38.3 6.4 56.8 3.2 110 110 A F H <> S+ 0 0 60 -3,-2.3 4,-0.7 -5,-0.2 -1,-0.3 0.875 106.6 44.3 -59.0 -40.0 6.3 60.5 3.9 111 111 A Q H X4 S+ 0 0 1 -3,-1.8 3,-0.9 1,-0.2 15,-0.4 0.932 112.4 50.3 -70.9 -47.3 7.1 59.9 7.6 112 112 A L H 3< S+ 0 0 0 -4,-1.7 15,-1.0 1,-0.2 -1,-0.2 0.692 112.4 50.3 -64.6 -19.2 9.9 57.3 6.9 113 113 A G H 3< S+ 0 0 20 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.616 81.1 112.3 -95.1 -14.8 11.4 59.8 4.4 114 114 A K << - 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