==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METHYLTRANSFERASE 09-JUL-98 1BSP . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR T.J.STOUT,U.SCHELLENBERGER,D.V.SANTI,R.M.STROUD . 555 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23820.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 378 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 48 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 1 2 1 1 1 0 0 3 1 0 0 2 0 0 1 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 8 2 3 3 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 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 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 2 A T 0 0 63 0, 0.0 5,-0.2 0, 0.0 50,-0.1 0.000 360.0 360.0 360.0 1.1 37.1 45.7 22.9 2 3 A Q > - 0 0 19 1,-0.1 4,-1.3 3,-0.1 5,-0.2 0.323 360.0-144.0 -23.0 130.7 37.3 43.2 20.1 3 4 A F H > S+ 0 0 0 53,-0.4 4,-3.0 51,-0.3 5,-0.3 0.873 101.3 63.5 -68.4 -36.7 34.7 40.5 19.9 4 5 A D H > S+ 0 0 0 52,-0.5 4,-2.8 1,-0.2 5,-0.2 0.927 101.4 51.4 -52.7 -49.8 37.4 38.1 18.6 5 6 A K H > S+ 0 0 128 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.906 116.9 36.1 -53.6 -53.2 39.2 38.5 21.9 6 7 A Q H X S+ 0 0 50 -4,-1.3 4,-2.1 -5,-0.2 -1,-0.2 0.803 115.3 55.6 -74.0 -32.2 36.3 37.7 24.2 7 8 A Y H X S+ 0 0 4 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.978 109.2 47.3 -62.2 -55.3 34.8 35.1 21.8 8 9 A N H X S+ 0 0 17 -4,-2.8 4,-2.8 -5,-0.3 5,-0.3 0.866 109.7 54.6 -54.0 -42.6 38.1 33.2 21.8 9 10 A S H X S+ 0 0 80 -4,-1.5 4,-1.8 -5,-0.2 -1,-0.2 0.924 112.8 40.9 -60.1 -46.7 38.2 33.4 25.6 10 11 A I H X S+ 0 0 14 -4,-2.1 4,-3.0 2,-0.2 5,-0.2 0.958 115.0 50.8 -67.5 -50.4 34.8 31.9 26.1 11 12 A I H X S+ 0 0 1 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.931 111.2 48.3 -52.3 -51.3 35.2 29.2 23.4 12 13 A K H X S+ 0 0 123 -4,-2.8 4,-2.5 -5,-0.2 -1,-0.2 0.908 111.8 51.5 -57.2 -40.5 38.5 28.1 24.8 13 14 A D H X S+ 0 0 37 -4,-1.8 4,-1.6 -5,-0.3 5,-0.3 0.957 108.1 49.7 -61.6 -52.9 36.9 28.0 28.2 14 15 A I H X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.885 112.4 49.8 -54.5 -40.6 34.0 25.8 27.0 15 16 A I H < S+ 0 0 55 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.959 119.5 33.3 -68.3 -47.6 36.5 23.4 25.4 16 17 A N H < S+ 0 0 77 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.456 137.4 21.3 -88.9 -0.1 38.8 22.9 28.4 17 18 A N H < S+ 0 0 102 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.248 89.6 129.8-146.2 10.5 36.1 23.2 31.1 18 19 A G < - 0 0 22 -4,-1.6 2,-0.5 -5,-0.3 24,-0.2 -0.264 53.7-125.6 -70.6 161.5 32.8 22.5 29.4 19 20 A I E -A 41 0A 45 22,-2.7 22,-1.3 2,-0.0 2,-0.1 -0.919 22.9-138.9-109.4 120.2 30.2 20.0 30.7 20 21 A S E A 40 0A 64 -2,-0.5 20,-0.2 20,-0.2 429,-0.1 -0.488 360.0 360.0 -80.0 150.5 29.1 17.3 28.2 21 22 A D 0 0 23 18,-0.9 4,-0.8 -2,-0.1 5,-0.3 0.344 360.0 360.0 -88.0 360.0 25.5 16.3 27.9 22 ! 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 23 24 A E 0 0 92 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -2.5 23.8 11.6 26.1 24 25 A F + 0 0 220 1,-0.2 3,-0.1 3,-0.0 -3,-0.0 0.427 360.0 72.6 -72.6 7.1 20.1 10.8 27.1 25 26 A D S S+ 0 0 73 -4,-0.8 2,-0.5 1,-0.2 -1,-0.2 0.966 95.8 31.4 -84.6 -70.5 20.0 14.6 27.4 26 27 A V - 0 0 27 -5,-0.3 2,-0.7 -3,-0.1 -1,-0.2 -0.844 55.7-165.3-107.7 127.8 20.1 16.1 23.9 27 28 A R + 0 0 221 -2,-0.5 2,-0.3 -3,-0.1 11,-0.1 -0.918 30.4 146.0-104.6 107.0 18.7 14.5 20.7 28 29 A T - 0 0 18 -2,-0.7 9,-3.1 9,-0.2 2,-0.4 -0.754 31.7-157.6-147.0 93.7 20.2 16.4 17.8 29 30 A K B -F 36 0B 105 -2,-0.3 249,-1.8 7,-0.3 2,-0.3 -0.624 29.3-114.2 -75.8 124.2 20.8 14.4 14.6 30 31 A W B >> -G 277 0C 6 5,-3.7 4,-2.1 -2,-0.4 2,-1.9 -0.446 21.0-131.7 -58.3 119.4 23.4 16.1 12.4 31 32 A D T 34 S+ 0 0 104 245,-1.3 245,-0.3 -2,-0.3 -1,-0.1 -0.616 97.9 52.5 -74.8 86.8 21.7 17.1 9.2 32 33 A S T 34 S+ 0 0 82 -2,-1.9 -1,-0.2 243,-0.1 245,-0.0 -0.086 126.7 6.5 179.4 -56.5 24.4 15.6 7.1 33 34 A D T <4 S- 0 0 84 -3,-0.6 -2,-0.2 2,-0.2 -3,-0.0 0.304 92.8-116.7-129.0 5.7 25.0 12.0 8.1 34 35 A G < + 0 0 43 -4,-2.1 -3,-0.1 1,-0.2 -6,-0.0 0.337 67.7 137.2 74.9 -6.4 22.2 11.5 10.6 35 36 A T - 0 0 60 -6,-0.2 -5,-3.7 -5,-0.2 -1,-0.2 -0.332 61.8 -88.4 -73.2 153.4 24.5 10.9 13.6 36 37 A P B -F 29 0B 50 0, 0.0 2,-0.5 0, 0.0 -7,-0.3 -0.349 34.0-134.4 -65.5 140.9 23.8 12.4 17.0 37 38 A A - 0 0 0 -9,-3.1 2,-0.3 -2,-0.1 -9,-0.2 -0.823 21.2-164.2 -99.6 127.1 25.2 15.9 17.9 38 39 A H - 0 0 69 -2,-0.5 186,-3.0 -11,-0.1 187,-0.4 -0.814 3.1-155.5-112.5 149.9 26.8 16.3 21.3 39 40 A T E - B 0 223A 2 -2,-0.3 -18,-0.9 184,-0.3 2,-0.4 -0.688 15.4-149.3-122.3 171.3 27.6 19.5 23.2 40 41 A L E -AB 20 222A 28 182,-1.8 182,-2.4 -2,-0.2 2,-0.3 -0.960 31.3-172.1-131.8 136.0 30.0 20.9 25.8 41 42 A S E -AB 19 221A 7 -22,-1.3 -22,-2.7 -2,-0.4 2,-0.3 -0.989 19.9-167.2-141.6 154.0 28.5 23.7 27.8 42 43 A V E - B 0 220A 15 178,-2.3 178,-2.5 -2,-0.3 2,-0.3 -0.855 25.0-121.3-129.1 159.9 29.3 26.3 30.4 43 44 A I E S+ B 0 219A 9 -2,-0.3 176,-0.2 1,-0.2 175,-0.1 -0.837 71.3 2.1-112.5 146.5 27.0 28.4 32.6 44 45 A S E + 0 0 9 174,-2.1 2,-0.3 -2,-0.3 174,-0.2 0.933 67.6 170.5 48.9 83.4 26.7 32.2 32.9 45 46 A K E - B 0 217A 60 172,-2.5 172,-3.2 -3,-0.2 2,-0.3 -0.853 10.8-166.9-117.3 154.3 29.1 34.0 30.6 46 47 A Q E - B 0 216A 66 -2,-0.3 2,-0.4 170,-0.2 170,-0.2 -1.000 11.1-163.6-145.9 139.3 29.2 37.6 29.7 47 48 A M E - B 0 215A 1 168,-2.3 168,-2.8 -2,-0.3 2,-0.4 -0.982 13.8-161.5-121.2 132.4 30.9 39.8 27.1 48 49 A R E - B 0 214A 65 -2,-0.4 2,-0.4 166,-0.2 166,-0.2 -0.962 7.3-175.5-119.1 136.8 31.1 43.6 27.7 49 50 A F E - B 0 213A 1 164,-3.1 164,-3.7 -2,-0.4 -47,-0.0 -0.992 22.7-153.5-132.7 136.5 31.8 46.3 25.0 50 51 A D - 0 0 87 -2,-0.4 164,-0.1 162,-0.2 -1,-0.0 0.231 45.9-117.2 -89.2 11.4 32.3 50.0 25.5 51 52 A N S S+ 0 0 15 2,-0.2 3,-0.1 162,-0.1 159,-0.1 0.694 78.3 128.7 60.0 24.9 31.0 50.7 21.9 52 53 A S S S+ 0 0 86 1,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.553 84.3 11.3 -82.2 -7.4 34.4 52.2 20.8 53 54 A E S S- 0 0 49 -52,-0.1 -2,-0.2 190,-0.0 -1,-0.2 -0.959 97.2 -86.3-161.5 156.7 34.1 49.7 17.9 54 55 A V - 0 0 5 188,-0.6 2,-1.3 -2,-0.3 -51,-0.3 -0.552 42.6-124.5 -70.9 128.7 31.4 47.5 16.5 55 56 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 141,-0.1 -0.657 60.3 132.5 -78.4 96.9 31.4 44.1 18.3 56 57 A I - 0 0 0 -2,-1.3 -52,-0.5 136,-0.1 -53,-0.4 -0.994 56.0-104.4-148.5 150.3 31.8 41.8 15.3 57 58 A L + 0 0 0 -2,-0.3 5,-0.3 -54,-0.2 181,-0.0 -0.486 26.6 173.7 -76.2 144.5 33.9 38.8 14.3 58 59 A T S S+ 0 0 0 -2,-0.2 211,-1.5 3,-0.1 -1,-0.1 0.427 75.9 68.6-123.9 -10.5 36.8 39.0 11.9 59 60 A T S S+ 0 0 0 209,-0.2 2,-0.3 1,-0.2 209,-0.1 0.599 118.3 18.2 -83.1 -11.1 38.2 35.5 12.2 60 61 A K S S- 0 0 21 209,-0.2 2,-0.2 176,-0.1 -1,-0.2 -0.969 94.7-102.7-155.2 144.5 35.0 34.3 10.5 61 62 A K - 0 0 130 209,-0.6 2,-0.4 -2,-0.3 -3,-0.1 -0.562 31.8-151.2 -74.8 142.4 32.5 36.3 8.4 62 63 A V - 0 0 8 -5,-0.3 2,-2.3 -2,-0.2 3,-0.2 -0.924 20.9-121.4-114.7 139.4 29.2 37.2 10.1 63 64 A A > + 0 0 47 -2,-0.4 4,-2.1 1,-0.2 3,-0.5 -0.424 42.9 166.8 -79.0 70.2 26.0 37.7 8.2 64 65 A W H > + 0 0 42 -2,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.879 69.4 54.1 -53.0 -46.6 25.5 41.3 9.3 65 66 A K H > S+ 0 0 113 1,-0.2 4,-2.1 -3,-0.2 -1,-0.2 0.875 110.2 46.6 -57.0 -42.5 22.8 42.1 6.7 66 67 A T H > S+ 0 0 41 -3,-0.5 4,-2.5 2,-0.2 5,-0.3 0.888 107.5 57.3 -68.9 -38.6 20.6 39.2 7.8 67 68 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.937 111.1 43.9 -56.5 -45.0 21.1 40.0 11.5 68 69 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.870 110.5 53.8 -70.1 -38.7 19.7 43.5 10.7 69 70 A K H X S+ 0 0 44 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.915 112.6 43.6 -63.2 -42.7 16.8 42.2 8.6 70 71 A E H X S+ 0 0 8 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.925 112.0 55.4 -67.1 -43.1 15.6 39.8 11.3 71 72 A L H X>S+ 0 0 1 -4,-2.2 4,-3.1 -5,-0.3 5,-0.6 0.944 109.7 45.0 -52.1 -53.4 16.1 42.6 13.8 72 73 A L H X>S+ 0 0 7 -4,-2.8 5,-2.8 1,-0.2 4,-1.4 0.874 110.8 54.1 -59.5 -42.2 13.8 45.0 11.9 73 74 A W H <5S+ 0 0 1 -4,-2.0 6,-2.2 3,-0.2 5,-0.4 0.905 118.5 35.4 -59.7 -42.1 11.2 42.2 11.4 74 75 A I H <5S+ 0 0 2 -4,-2.5 -2,-0.2 4,-0.2 -3,-0.2 0.980 131.2 25.4 -76.5 -60.3 11.1 41.6 15.2 75 76 A W H <5S+ 0 0 5 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.831 130.9 30.3 -79.2 -37.4 11.6 45.1 16.7 76 77 A Q T < -H 102 0D 37 21,-0.2 4,-1.2 1,-0.1 21,-0.3 -0.769 52.5-162.9 -90.1 118.7 4.7 36.5 10.2 82 83 A V H > S+ 0 0 0 19,-2.6 4,-1.8 -2,-0.6 -1,-0.1 0.724 87.5 68.6 -70.6 -22.1 7.5 34.6 8.3 83 84 A N H > S+ 0 0 57 18,-0.4 4,-2.4 2,-0.2 3,-0.3 0.962 97.4 49.7 -60.9 -50.6 6.0 35.9 5.0 84 85 A D H > S+ 0 0 59 1,-0.3 4,-0.7 -3,-0.3 -1,-0.2 0.936 112.6 48.1 -52.7 -48.9 7.0 39.5 5.8 85 86 A L H <>S+ 0 0 0 -4,-1.2 5,-1.8 1,-0.2 3,-0.4 0.823 108.2 55.4 -62.5 -30.9 10.5 38.2 6.6 86 87 A N H ><5S+ 0 0 34 -4,-1.8 3,-2.0 -3,-0.3 -1,-0.2 0.889 102.6 55.0 -69.0 -38.4 10.4 36.3 3.3 87 88 A M H 3<5S+ 0 0 165 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.649 100.3 61.7 -67.4 -16.7 9.7 39.4 1.4 88 89 A M T 3<5S- 0 0 54 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.346 126.0-104.7 -87.5 2.6 12.8 40.8 3.0 89 90 A G T < 5S+ 0 0 56 -3,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.739 81.5 126.9 81.5 23.2 14.7 38.1 1.3 90 91 A V < + 0 0 5 -5,-1.8 -1,-0.3 -8,-0.1 -2,-0.2 -0.949 26.8 167.3-117.5 135.6 15.2 35.9 4.3 91 92 A H > + 0 0 124 -2,-0.4 3,-1.2 -3,-0.1 4,-0.3 0.310 46.7 106.7-127.5 10.4 14.3 32.2 4.6 92 93 A I T 3 S+ 0 0 86 1,-0.2 -1,-0.1 2,-0.1 -6,-0.0 0.322 82.0 50.0 -76.9 12.7 16.0 31.1 7.8 93 94 A W T > S+ 0 0 27 -11,-0.1 3,-2.0 -3,-0.1 -1,-0.2 0.414 75.3 98.7-127.4 -1.4 12.7 30.9 9.7 94 95 A D G X S+ 0 0 53 -3,-1.2 3,-1.7 1,-0.3 -2,-0.1 0.783 72.0 70.5 -60.0 -28.6 10.5 28.8 7.3 95 96 A Q G 3 S+ 0 0 133 1,-0.3 -1,-0.3 -4,-0.3 -2,-0.1 0.542 104.7 41.6 -66.9 -8.9 11.1 25.7 9.3 96 97 A W G < S+ 0 0 97 -3,-2.0 2,-0.5 5,-0.1 -1,-0.3 0.211 82.1 132.3-119.5 9.2 9.0 27.1 12.1 97 98 A K < - 0 0 83 -3,-1.7 6,-0.2 -4,-0.1 5,-0.1 -0.516 46.1-149.6 -68.7 112.4 6.3 28.5 9.9 98 99 A Q > - 0 0 76 4,-2.9 3,-2.1 -2,-0.5 -16,-0.1 -0.080 36.9 -80.9 -71.9-178.7 2.9 27.5 11.3 99 100 A E T 3 S+ 0 0 194 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.859 133.2 44.8 -52.3 -43.0 -0.3 26.9 9.3 100 101 A D T 3 S- 0 0 88 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.337 121.2-105.6 -86.2 6.7 -1.0 30.6 9.1 101 102 A G S < S+ 0 0 3 -3,-2.1 -19,-2.6 1,-0.3 -18,-0.4 0.393 87.1 110.0 86.1 -4.8 2.6 31.5 8.2 102 103 A T B S-H 81 0D 16 -21,-0.3 -4,-2.9 -20,-0.1 -1,-0.3 -0.441 74.5-124.4 -97.7 173.3 3.3 32.9 11.7 103 104 A I - 0 0 0 -23,-1.6 53,-1.6 1,-0.4 54,-0.5 -0.173 57.2-106.2-107.7 37.1 5.4 31.6 14.5 104 105 A G B S-I 155 0E 5 51,-0.3 -1,-0.4 1,-0.2 51,-0.3 -0.519 75.0 -28.8 76.7-143.1 2.6 31.6 17.0 105 106 A H S S+ 0 0 66 49,-2.9 -1,-0.2 46,-0.3 50,-0.2 -0.275 105.5 120.7-104.5 47.9 2.6 34.4 19.7 106 107 A A > - 0 0 0 -3,-0.4 3,-2.2 48,-0.2 -3,-0.2 -0.550 64.9 -16.7-109.4 172.4 6.4 34.7 19.8 107 108 A Y T >> S+ 0 0 20 1,-0.3 3,-1.8 2,-0.2 4,-1.2 -0.037 131.1 22.5 37.6-118.3 9.0 37.4 19.2 108 109 A G H 3> S+ 0 0 0 -29,-0.6 4,-1.7 1,-0.3 -1,-0.3 0.798 117.7 65.7 -44.2 -35.0 7.6 40.4 17.2 109 110 A F H <> S+ 0 0 60 -3,-2.2 4,-0.7 1,-0.2 -1,-0.3 0.912 102.6 47.4 -56.7 -42.5 4.1 39.4 18.4 110 111 A Q H X4 S+ 0 0 0 -3,-1.8 3,-0.9 1,-0.2 15,-0.4 0.900 109.2 52.5 -64.4 -44.8 5.0 40.2 22.0 111 112 A L H 3< S+ 0 0 0 -4,-1.2 15,-0.9 1,-0.2 16,-0.3 0.770 110.1 50.6 -64.4 -26.0 6.6 43.5 21.1 112 113 A G H 3< S+ 0 0 26 -4,-1.7 -1,-0.2 -3,-0.2 2,-0.2 0.587 78.3 114.5 -90.8 -9.8 3.5 44.6 19.3 113 114 A K << - 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