==== 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 1BKP . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR T.J.STOUT,U.SCHELLENBERGER,D.V.SANTI,R.M.STROUD . 556 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23311.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 378 68.0 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 . 90 16.2 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 . 44 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 0 4 0 0 0 2 0 2 2 0 0 2 0 0 0 2 0 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 . 7 2 4 2 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 57 0, 0.0 5,-0.1 0, 0.0 50,-0.1 0.000 360.0 360.0 360.0 36.6 28.0 -14.8 7.6 2 3 A Q > - 0 0 18 1,-0.2 4,-1.7 2,-0.1 5,-0.1 0.132 360.0-154.7 -32.4 126.7 30.2 -15.0 10.6 3 4 A F H > S+ 0 0 0 53,-0.4 4,-3.3 51,-0.3 5,-0.3 0.822 97.4 68.0 -65.5 -33.3 28.9 -13.2 13.5 4 5 A D H > S+ 0 0 0 52,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.914 100.8 46.6 -58.9 -43.8 32.7 -13.2 14.4 5 6 A K H > S+ 0 0 126 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.953 117.3 40.4 -63.8 -45.9 33.4 -10.9 11.5 6 7 A Q H X S+ 0 0 54 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.878 115.7 50.8 -70.4 -38.7 30.7 -8.5 12.2 7 8 A Y H X S+ 0 0 2 -4,-3.3 4,-3.0 1,-0.2 5,-0.2 0.950 109.3 50.4 -64.7 -44.9 31.2 -8.5 15.9 8 9 A N H X S+ 0 0 20 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.811 108.3 54.5 -60.8 -36.4 34.9 -7.9 15.6 9 10 A S H X S+ 0 0 82 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.921 110.3 45.5 -65.9 -44.4 34.1 -4.9 13.2 10 11 A I H X S+ 0 0 12 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.938 112.2 50.9 -63.8 -43.5 31.8 -3.3 15.8 11 12 A I H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.921 109.3 50.4 -62.2 -43.4 34.2 -3.8 18.6 12 13 A K H X S+ 0 0 115 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.876 108.8 53.5 -61.5 -35.3 37.2 -2.3 16.7 13 14 A D H X S+ 0 0 42 -4,-1.7 4,-2.7 2,-0.2 5,-0.3 0.871 111.1 45.8 -67.9 -34.5 35.0 0.7 15.9 14 15 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 3,-0.2 -2,-0.2 0.943 112.0 49.0 -74.1 -44.1 34.2 1.2 19.6 15 16 A I H < S+ 0 0 27 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.924 122.7 35.7 -63.6 -40.8 37.8 0.8 20.7 16 17 A N H < S+ 0 0 98 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.872 135.7 15.2 -83.4 -33.0 38.9 3.3 18.1 17 18 A N H < S+ 0 0 105 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.318 89.7 130.3-124.3 2.2 36.1 5.9 17.9 18 19 A G < - 0 0 19 -4,-2.2 2,-0.4 -5,-0.3 24,-0.2 -0.260 53.0-127.0 -65.0 151.1 34.2 5.2 21.0 19 20 A I E -A 41 0A 49 22,-2.9 22,-1.3 2,-0.0 2,-0.2 -0.811 20.9-127.5-101.0 134.8 33.2 8.0 23.3 20 21 A S E -A 40 0A 19 -2,-0.4 3,-0.4 20,-0.2 20,-0.2 -0.473 4.1-148.7 -81.9 143.8 34.0 7.9 27.0 21 22 A D > + 0 0 19 18,-1.7 3,-1.9 1,-0.2 5,-0.2 0.136 66.6 115.8 -90.5 19.3 31.5 8.4 29.8 22 23 A E T 3 + 0 0 138 1,-0.3 -1,-0.2 17,-0.2 4,-0.1 0.800 65.7 68.6 -56.3 -25.2 34.2 9.9 32.1 23 24 A E T 3 S+ 0 0 90 -3,-0.4 -1,-0.3 2,-0.1 2,-0.2 0.675 93.9 67.6 -68.4 -20.5 32.2 13.2 31.9 24 25 A F S < S- 0 0 28 -3,-1.9 2,-1.4 393,-0.0 -3,-0.0 -0.657 90.1-115.1 -99.9 161.9 29.4 11.7 34.0 25 26 A D - 0 0 169 -2,-0.2 -3,-0.1 2,-0.0 -2,-0.1 -0.662 45.6-154.2 -92.5 80.7 29.3 10.6 37.6 26 27 A V - 0 0 34 -2,-1.4 12,-0.1 -5,-0.2 -4,-0.0 -0.145 17.6-152.2 -61.6 149.2 28.7 6.9 36.8 27 28 A R + 0 0 98 10,-0.1 2,-0.3 9,-0.1 -1,-0.1 0.445 69.8 90.4-102.0 -0.9 26.9 4.7 39.3 28 29 A T - 0 0 31 9,-0.3 9,-2.4 249,-0.0 2,-0.3 -0.722 55.1-178.9 -93.7 140.4 28.6 1.4 38.2 29 30 A K B -F 36 0B 119 249,-0.8 249,-2.2 -2,-0.3 2,-0.3 -0.950 31.3 -95.3-137.5 158.7 31.9 0.4 39.9 30 31 A W B >> -G 277 0C 6 5,-2.7 4,-2.7 -2,-0.3 3,-0.8 -0.610 21.3-140.7 -75.6 139.3 34.4 -2.5 39.7 31 32 A D T 34 S+ 0 0 102 245,-2.3 -1,-0.1 -2,-0.3 246,-0.1 0.944 97.1 58.5 -61.4 -44.8 34.0 -5.4 42.0 32 33 A S T 34 S+ 0 0 97 244,-0.3 -1,-0.2 1,-0.2 245,-0.1 0.673 130.5 0.1 -64.7 -19.1 37.8 -5.8 42.6 33 34 A D T <4 S- 0 0 76 -3,-0.8 -1,-0.2 2,-0.2 -2,-0.2 0.421 86.8-116.1-155.1 6.2 38.4 -2.4 43.9 34 35 A G < + 0 0 43 -4,-2.7 -3,-0.1 1,-0.2 3,-0.1 0.375 65.5 137.8 70.5 -3.6 35.3 -0.2 44.1 35 36 A T - 0 0 53 1,-0.1 -5,-2.7 -5,-0.1 -1,-0.2 -0.251 66.4 -79.2 -74.3 159.0 36.4 2.4 41.6 36 37 A P B -F 29 0B 74 0, 0.0 2,-0.8 0, 0.0 -7,-0.3 -0.373 38.4-138.6 -63.2 135.8 34.0 3.8 38.9 37 38 A A - 0 0 0 -9,-2.4 -9,-0.3 -3,-0.1 2,-0.2 -0.880 28.4-175.0 -95.0 105.2 33.4 1.4 35.9 38 39 A H - 0 0 37 -2,-0.8 186,-1.9 -12,-0.1 187,-0.3 -0.562 6.0-151.9 -98.6 171.3 33.4 3.7 32.8 39 40 A T E - B 0 223A 1 184,-0.3 -18,-1.7 -2,-0.2 2,-0.4 -0.833 15.4-135.0-140.4 158.4 32.7 2.7 29.2 40 41 A L E +AB 20 222A 29 182,-2.1 182,-2.2 -2,-0.3 2,-0.3 -0.950 38.4 179.6-104.0 140.4 33.5 3.6 25.6 41 42 A S E -AB 19 221A 3 -22,-1.3 -22,-2.9 -2,-0.4 2,-0.3 -0.975 24.5-164.0-146.8 159.9 30.3 3.7 23.3 42 43 A V E - B 0 220A 13 178,-1.9 178,-2.8 -2,-0.3 2,-0.5 -0.867 28.1-116.9-134.1 157.7 29.0 4.3 19.8 43 44 A I E S- B 0 219A 12 -2,-0.3 176,-0.2 1,-0.2 175,-0.1 -0.920 72.1 -0.7-108.8 136.6 25.4 4.9 18.7 44 45 A S E + 0 0 4 174,-2.0 2,-0.3 -2,-0.5 -1,-0.2 0.994 65.1 169.8 58.2 90.0 23.3 2.9 16.5 45 46 A K E - B 0 217A 51 172,-2.0 172,-2.8 -3,-0.2 2,-0.3 -0.878 13.6-157.4-122.4 164.2 24.9 -0.3 15.0 46 47 A Q E - B 0 216A 59 -2,-0.3 2,-0.4 170,-0.2 170,-0.2 -0.993 9.4-166.1-145.8 137.8 23.3 -3.1 13.0 47 48 A M E - B 0 215A 0 168,-2.3 168,-3.0 -2,-0.3 2,-0.4 -0.973 12.8-171.4-121.7 140.6 24.2 -6.8 12.3 48 49 A R E - B 0 214A 71 -2,-0.4 2,-0.3 166,-0.2 166,-0.2 -0.997 2.5-173.7-133.5 141.7 22.4 -8.7 9.6 49 50 A F E - B 0 213A 2 164,-2.8 164,-2.9 -2,-0.4 -47,-0.0 -0.973 24.8-147.1-135.4 148.3 22.6 -12.4 8.8 50 51 A D - 0 0 91 -2,-0.3 164,-0.1 162,-0.2 -1,-0.1 0.456 45.6-117.3 -96.1 3.0 21.1 -14.4 5.9 51 52 A N S S+ 0 0 16 2,-0.2 159,-0.1 162,-0.1 3,-0.1 0.639 79.3 125.7 70.9 17.9 20.6 -17.5 8.1 52 53 A S S S+ 0 0 87 1,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.727 84.2 19.1 -77.6 -18.8 23.0 -19.7 6.1 53 54 A E S S- 0 0 52 -52,-0.1 -2,-0.2 190,-0.0 -1,-0.1 -0.969 94.6 -94.1-144.5 161.5 24.7 -20.3 9.4 54 55 A V - 0 0 4 188,-0.6 2,-1.2 -2,-0.3 -51,-0.3 -0.573 41.3-122.4 -73.4 126.4 23.9 -19.9 13.2 55 56 A P + 0 0 2 0, 0.0 2,-0.3 0, 0.0 141,-0.1 -0.674 61.3 133.6 -75.1 100.3 25.1 -16.5 14.4 56 57 A I - 0 0 0 -2,-1.2 -52,-0.4 136,-0.1 -53,-0.4 -0.983 55.6-113.1-148.9 141.3 27.4 -17.5 17.2 57 58 A L - 0 0 0 -2,-0.3 5,-0.4 -54,-0.1 181,-0.0 -0.641 20.1-174.4 -71.8 146.9 30.9 -16.5 18.2 58 59 A T S S+ 0 0 0 -2,-0.3 211,-2.0 3,-0.1 -1,-0.1 0.426 74.9 77.7-113.2 -6.9 33.7 -18.9 17.9 59 60 A T S S+ 0 0 0 209,-0.2 2,-0.3 1,-0.1 209,-0.1 0.566 114.5 5.8 -77.4 -11.4 36.4 -16.7 19.5 60 61 A K S S- 0 0 27 209,-0.1 2,-0.4 211,-0.0 -1,-0.1 -0.939 93.4 -92.6-158.0 159.7 35.0 -17.6 22.9 61 62 A K - 0 0 111 208,-0.3 2,-0.4 -2,-0.3 -3,-0.1 -0.665 35.0-146.5 -81.4 132.8 32.3 -20.0 24.0 62 63 A V - 0 0 5 -2,-0.4 2,-2.8 -5,-0.4 3,-0.2 -0.822 24.5-114.8 -94.1 151.1 28.8 -18.5 24.3 63 64 A A > + 0 0 49 -2,-0.4 4,-1.9 1,-0.2 3,-0.1 -0.375 48.6 167.5 -84.1 71.7 26.5 -19.8 27.0 64 65 A W H > + 0 0 36 -2,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.798 67.4 49.2 -58.7 -41.8 24.1 -21.3 24.4 65 66 A K H > S+ 0 0 117 2,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.902 111.2 49.4 -63.3 -50.0 22.0 -23.5 26.8 66 67 A T H > S+ 0 0 41 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.893 109.0 55.1 -55.9 -38.7 21.4 -20.7 29.3 67 68 A A H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.904 109.7 45.3 -63.2 -44.8 20.4 -18.4 26.4 68 69 A I H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -1,-0.2 0.887 111.4 53.4 -66.0 -38.2 17.7 -20.9 25.3 69 70 A K H X S+ 0 0 44 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.921 111.0 44.8 -59.5 -47.4 16.5 -21.4 28.9 70 71 A E H X S+ 0 0 13 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.900 111.1 55.7 -64.7 -40.7 16.0 -17.6 29.5 71 72 A L H X S+ 0 0 1 -4,-2.3 4,-2.9 -5,-0.3 5,-0.5 0.947 109.6 45.5 -56.2 -46.1 14.3 -17.4 26.0 72 73 A L H X>S+ 0 0 6 -4,-2.5 5,-3.0 1,-0.2 4,-1.7 0.904 110.1 53.8 -65.9 -36.2 11.8 -20.1 27.0 73 74 A W H <5S+ 0 0 0 -4,-2.1 6,-2.5 3,-0.2 -1,-0.2 0.894 118.7 35.4 -63.1 -50.4 11.1 -18.5 30.4 74 75 A I H <5S+ 0 0 2 -4,-2.2 -2,-0.2 4,-0.2 -1,-0.2 0.952 132.1 24.5 -68.9 -51.8 10.3 -15.1 28.8 75 76 A W H <5S+ 0 0 3 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.807 131.2 30.1 -90.9 -28.2 8.6 -16.2 25.5 76 77 A Q T <5S+ 0 0 22 -4,-1.7 -3,-0.2 -5,-0.5 -4,-0.1 0.903 132.4 27.6-100.8 -54.0 7.1 -19.7 26.2 77 78 A L S > -H 102 0D 41 21,-0.2 3,-1.1 1,-0.2 4,-0.9 -0.795 54.0-159.8 -98.1 117.1 9.0 -15.5 38.5 82 83 A V H >> S+ 0 0 0 19,-2.1 4,-2.7 -2,-0.7 3,-0.5 0.849 90.4 67.4 -64.3 -25.7 12.6 -16.0 39.1 83 84 A N H 3> S+ 0 0 68 18,-0.5 4,-1.9 1,-0.3 -1,-0.3 0.894 95.7 55.7 -62.4 -34.1 11.8 -19.3 40.9 84 85 A D H <4 S+ 0 0 48 -3,-1.1 4,-0.4 1,-0.2 -1,-0.3 0.869 109.0 46.6 -65.2 -36.7 10.7 -20.7 37.5 85 86 A L H X<>S+ 0 0 0 -4,-0.9 5,-2.1 -3,-0.5 3,-1.4 0.902 106.9 57.3 -73.7 -33.0 14.1 -19.9 36.1 86 87 A N H ><5S+ 0 0 36 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.887 99.2 60.9 -64.2 -34.5 15.9 -21.4 39.2 87 88 A M T 3<5S+ 0 0 167 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.676 100.7 53.0 -62.7 -21.9 14.1 -24.7 38.4 88 89 A M T < 5S- 0 0 47 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.219 127.7-106.4 -96.2 12.8 15.8 -24.8 35.0 89 90 A G T < 5S+ 0 0 53 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.737 75.9 136.6 71.5 30.3 19.0 -24.3 37.0 90 91 A V < + 0 0 6 -5,-2.1 -1,-0.2 -8,-0.2 -2,-0.2 -0.941 21.2 166.4-116.5 132.1 19.6 -20.6 36.1 91 92 A H > + 0 0 106 -2,-0.5 3,-2.0 1,-0.1 4,-0.3 0.365 45.9 105.5-121.9 4.1 20.6 -18.0 38.6 92 93 A I T 3 S+ 0 0 84 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.528 85.5 48.4 -65.8 -12.3 21.8 -15.1 36.5 93 94 A W T > S+ 0 0 12 -11,-0.1 3,-1.5 -3,-0.1 -1,-0.3 0.358 79.7 101.2-102.6 0.0 18.6 -13.2 37.4 94 95 A D G X S+ 0 0 55 -3,-2.0 3,-1.8 1,-0.3 -2,-0.1 0.854 72.7 62.9 -54.9 -35.6 18.6 -13.7 41.2 95 96 A Q G 3 S+ 0 0 161 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.721 103.8 50.3 -60.0 -27.8 20.0 -10.3 42.0 96 97 A W G < S+ 0 0 111 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.395 80.0 126.7 -92.8 -2.4 16.9 -8.7 40.5 97 98 A K < - 0 0 80 -3,-1.8 6,-0.2 -4,-0.3 5,-0.1 -0.378 49.5-148.1 -59.7 126.7 14.5 -10.8 42.4 98 99 A Q > - 0 0 64 4,-2.5 3,-1.6 -2,-0.1 -16,-0.1 -0.312 35.7 -90.1 -84.7 178.2 11.9 -8.8 44.3 99 100 A E T 3 S+ 0 0 192 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.726 127.2 56.2 -67.5 -26.9 10.4 -9.9 47.7 100 101 A D T 3 S- 0 0 108 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.262 121.1-108.0 -83.1 10.0 7.5 -11.7 45.9 101 102 A G S < S+ 0 0 6 -3,-1.6 -19,-2.1 1,-0.3 -18,-0.5 0.344 86.4 104.4 82.1 -5.1 10.1 -13.8 43.9 102 103 A T B S-H 81 0D 17 -21,-0.2 -4,-2.5 -20,-0.1 -1,-0.3 -0.445 76.0-125.9-105.3 176.7 9.3 -11.9 40.6 103 104 A I - 0 0 0 -23,-1.7 53,-2.3 1,-0.5 54,-0.5 0.097 58.3-115.2-105.0 23.3 10.9 -9.2 38.5 104 105 A G B -I 155 0E 3 -24,-0.2 2,-1.2 51,-0.2 -1,-0.5 -0.414 69.7 -24.3 77.6-152.6 7.7 -7.1 38.6 105 106 A H S S+ 0 0 67 49,-2.6 2,-0.2 46,-0.2 -1,-0.2 -0.282 105.7 116.2 -93.8 45.3 5.7 -6.4 35.4 106 107 A A > - 0 0 0 -2,-1.2 3,-2.4 48,-0.1 -3,-0.2 -0.726 68.6 -16.9-110.8 167.0 8.7 -6.9 33.1 107 108 A Y T >> S+ 0 0 25 1,-0.3 4,-1.4 -2,-0.2 3,-0.8 -0.173 131.9 23.3 45.6-115.4 9.7 -9.3 30.3 108 109 A G H 3> S+ 0 0 0 -29,-0.5 4,-1.0 1,-0.2 -1,-0.3 0.825 119.4 62.8 -48.9 -34.3 7.6 -12.4 30.4 109 110 A F H X> S+ 0 0 59 -3,-2.4 3,-0.7 1,-0.2 4,-0.7 0.925 104.1 47.7 -59.8 -40.5 4.8 -10.6 32.3 110 111 A Q H X4 S+ 0 0 0 -3,-0.8 3,-0.6 1,-0.2 15,-0.4 0.859 110.0 52.2 -69.0 -39.2 4.3 -8.3 29.3 111 112 A L H 3< S+ 0 0 0 -4,-1.4 15,-1.0 1,-0.2 -1,-0.2 0.646 111.6 48.1 -69.5 -14.9 4.3 -11.2 26.8 112 113 A G H << S+ 0 0 18 -4,-1.0 2,-0.3 -3,-0.7 -1,-0.2 0.509 78.1 114.9-106.4 -4.8 1.6 -13.0 28.9 113 114 A K << - 0 0 53 -4,-0.7 2,-1.4 -3,-0.6 12,-0.4 -0.478 67.1-132.4 -69.7 127.7 -0.9 -10.1 29.4 114 115 A K + 0 0 111 -2,-0.3 10,-0.3 1,-0.2 -1,-0.1 -0.632 58.4 133.6 -82.9 94.3 -4.2 -10.9 27.6 115 116 A N + 0 0 16 -2,-1.4 2,-0.4 8,-0.9 317,-0.3 0.386 40.9 78.5-127.0 1.6 -4.7 -7.6 25.9 116 117 A R E -J 123 0F 21 7,-2.6 7,-2.8 -3,-0.2 2,-0.5 -0.944 68.9-134.9-114.9 133.9 -5.6 -8.3 22.3 117 118 A S E +J 122 0F 66 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.747 33.0 165.6 -83.8 128.8 -9.1 -9.3 21.1 118 119 A L E > -J 121 0F 29 3,-2.9 3,-1.7 -2,-0.5 -2,-0.0 -0.938 63.4 -23.8-147.2 119.0 -9.0 -12.2 18.6 119 120 A N T 3 S- 0 0 138 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.849 125.4 -47.2 54.8 39.1 -12.0 -14.4 17.5 120 121 A G T 3 S+ 0 0 89 1,-0.2 -1,-0.3 0, 0.0 2,-0.3 0.530 122.8 91.8 84.8 5.6 -14.0 -13.8 20.6 121 122 A E E < S-J 118 0F 141 -3,-1.7 -3,-2.9 -5,-0.0 2,-0.5 -0.838 75.0-120.0-128.9 158.5 -11.2 -14.4 23.0 122 123 A K E -J 117 0F 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.910 41.0-179.2 -99.4 134.2 -8.6 -12.1 24.8 123 124 A V E -J 116 0F 14 -7,-2.8 -7,-2.6 -2,-0.5 -8,-0.9 -0.897 22.2-117.5-135.8 160.1 -5.1 -13.2 23.8 124 125 A D > - 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