==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 10-SEP-12 4H0R . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; . AUTHOR C.M.CHANG,W.C.WANG . 516 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21804.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 364 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 50 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 1 1 0 2 2 0 0 2 2 2 0 0 0 0 1 1 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 . 3 1 4 2 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 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 1 A M 0 0 187 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.3 42.4 5.9 34.8 2 2 A T - 0 0 114 224,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.640 360.0 -95.0 -95.8 167.9 39.2 6.7 36.6 3 3 A V - 0 0 24 -2,-0.2 221,-0.2 221,-0.2 2,-0.0 -0.787 40.3-123.9 -86.8 118.2 35.8 4.9 36.1 4 4 A P - 0 0 65 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.358 27.8-176.5 -60.3 137.1 33.6 6.9 33.6 5 5 A T > + 0 0 36 1,-0.1 4,-2.8 2,-0.1 5,-0.2 -0.502 21.9 150.4-131.3 57.9 30.2 7.8 35.0 6 6 A P H > S+ 0 0 27 0, 0.0 4,-1.3 0, 0.0 5,-0.1 0.852 76.0 50.6 -72.6 -22.5 28.3 9.4 32.3 7 7 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 3,-0.4 0.968 115.2 42.0 -70.3 -48.2 24.9 8.3 33.6 8 8 A E H > S+ 0 0 8 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.868 109.6 60.0 -65.7 -37.1 25.6 9.5 37.1 9 9 A D H X S+ 0 0 84 -4,-2.8 4,-1.6 1,-0.2 -1,-0.3 0.876 111.6 39.4 -54.0 -39.8 27.1 12.7 35.7 10 10 A L H X S+ 0 0 9 -4,-1.3 4,-2.2 -3,-0.4 -1,-0.2 0.807 111.3 56.4 -84.9 -34.8 23.8 13.4 34.1 11 11 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.924 111.7 45.3 -55.0 -46.2 21.8 12.3 37.0 12 12 A R H X S+ 0 0 92 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.850 110.7 52.8 -66.1 -40.6 23.8 14.8 39.1 13 13 A K H X S+ 0 0 84 -4,-1.6 4,-3.4 -5,-0.2 5,-0.3 0.904 110.6 47.0 -67.2 -38.3 23.4 17.6 36.6 14 14 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.918 112.1 49.6 -69.5 -43.0 19.6 17.2 36.4 15 15 A A H < S+ 0 0 51 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.937 121.3 36.9 -59.3 -41.5 19.3 17.1 40.3 16 16 A E H < S+ 0 0 139 -4,-2.5 -2,-0.2 1,-0.1 -3,-0.2 0.908 134.2 18.8 -74.8 -43.3 21.5 20.3 40.4 17 17 A E H < S+ 0 0 129 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.2 0.434 91.6 109.2-118.8 -1.1 20.2 22.2 37.4 18 18 A G < - 0 0 19 -4,-2.3 2,-0.4 -5,-0.3 11,-0.2 -0.327 67.1-112.8 -81.2 166.7 16.9 20.9 36.3 19 19 A S E -A 28 0A 23 9,-2.1 9,-1.9 -2,-0.0 2,-0.3 -0.797 26.5-122.6-104.5 137.4 13.7 22.8 36.7 20 20 A H E +A 27 0A 102 -2,-0.4 2,-0.4 7,-0.2 7,-0.3 -0.565 31.9 179.7 -84.5 136.2 11.0 21.6 39.1 21 21 A K E A 26 0A 27 5,-3.2 5,-2.3 -2,-0.3 395,-0.0 -0.977 360.0 360.0-132.7 139.9 7.5 20.9 37.7 22 22 A D 0 0 156 -2,-0.4 3,-0.1 3,-0.2 5,-0.1 0.115 360.0 360.0 -86.7 360.0 4.3 19.6 39.3 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 27 A T 0 0 162 0, 0.0 -3,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 40.4 4.0 13.3 41.0 25 28 A G - 0 0 6 -3,-0.1 185,-2.9 184,-0.1 186,-0.4 -0.271 360.0-169.8 -70.0 151.8 6.4 16.3 40.7 26 29 A T E -AB 21 209A 5 -5,-2.3 -5,-3.2 183,-0.3 2,-0.4 -0.855 23.1-141.6-132.1 162.4 9.6 16.1 38.7 27 30 A T E +AB 20 208A 24 181,-1.7 181,-2.3 -2,-0.3 2,-0.3 -1.000 37.4 177.1-126.9 133.2 12.8 18.0 38.0 28 31 A S E -AB 19 207A 1 -9,-1.9 -9,-2.1 -2,-0.4 2,-0.3 -0.935 31.8-164.2-136.8 152.2 13.9 17.9 34.4 29 32 A L E - B 0 206A 31 177,-1.9 177,-2.5 -2,-0.3 2,-0.4 -0.906 27.1-136.0-121.6 161.3 16.3 18.9 31.7 30 33 A F E S+ B 0 205A 6 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.942 71.3 15.4-120.5 134.9 15.6 18.5 28.0 31 34 A G E S+ 0 0 0 173,-1.3 2,-0.3 172,-0.4 173,-0.2 0.973 76.1 158.8 80.0 60.6 17.8 17.2 25.2 32 35 A Q E - B 0 203A 11 171,-1.3 171,-2.8 172,-0.3 2,-0.4 -0.762 25.5-147.2-122.8 162.1 20.7 15.4 27.0 33 36 A Q E - B 0 202A 49 -2,-0.3 2,-0.4 169,-0.2 169,-0.2 -0.982 9.8-172.8-139.7 132.2 23.2 12.8 25.9 34 37 A I E - B 0 201A 2 167,-3.2 167,-3.4 -2,-0.4 2,-0.4 -0.988 13.2-170.5-120.1 140.4 25.0 9.9 27.6 35 38 A R E - B 0 200A 61 -2,-0.4 2,-0.4 165,-0.2 165,-0.2 -0.991 7.8-171.7-138.3 141.5 27.7 7.9 25.9 36 39 A F E - B 0 199A 11 163,-3.1 163,-2.1 -2,-0.4 2,-0.8 -0.985 24.4-134.3-125.7 141.6 29.6 4.7 26.6 37 40 A D E > - B 0 198A 79 -2,-0.4 3,-2.0 161,-0.2 161,-0.2 -0.816 19.8-157.9 -90.9 110.1 32.6 3.1 24.9 38 41 A L G > S+ 0 0 7 159,-2.7 3,-1.2 -2,-0.8 -1,-0.2 0.781 87.0 63.3 -69.4 -18.7 31.4 -0.5 24.8 39 42 A N G 3 S+ 0 0 111 158,-0.5 -1,-0.3 1,-0.3 3,-0.1 0.578 98.6 57.1 -77.6 -8.0 34.9 -1.8 24.5 40 43 A E G < S- 0 0 118 -3,-2.0 187,-0.4 1,-0.4 -1,-0.3 0.245 126.8 -47.4-106.1 7.2 35.7 -0.4 27.9 41 44 A G < - 0 0 15 -3,-1.2 -1,-0.4 185,-0.1 188,-0.2 -0.395 60.2 -83.1 136.6 146.5 32.9 -2.3 29.7 42 45 A F - 0 0 3 186,-2.3 2,-2.9 -2,-0.1 137,-0.1 -0.700 45.8-124.8 -73.8 125.3 29.2 -3.2 29.5 43 46 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.245 60.8 135.7 -83.1 59.3 27.2 -0.3 31.0 44 47 A L - 0 0 1 -2,-2.9 132,-0.1 184,-0.1 -2,-0.1 -0.936 66.2-106.3 -94.1 122.2 25.2 -2.1 33.7 45 48 A L - 0 0 3 -2,-0.6 5,-0.4 1,-0.1 -40,-0.0 -0.179 31.1-170.0 -64.0 143.8 25.6 0.3 36.6 46 49 A T S S+ 0 0 0 179,-0.2 208,-3.7 207,-0.1 -1,-0.1 0.581 79.3 75.2-100.3 -17.8 27.8 -0.4 39.5 47 50 A T S S+ 0 0 2 1,-0.2 2,-0.3 206,-0.2 -1,-0.1 0.560 116.8 5.8 -73.8 -11.4 26.5 2.4 41.7 48 51 A K S S- 0 0 13 206,-0.1 -1,-0.2 209,-0.1 208,-0.2 -0.852 93.7 -94.1-159.2 150.9 23.4 0.4 42.4 49 52 A K - 0 0 107 205,-0.4 2,-0.5 -2,-0.3 208,-0.3 -0.413 34.4-159.0 -66.7 127.8 22.5 -3.1 41.4 50 53 A V - 0 0 4 -5,-0.4 2,-1.0 -2,-0.2 -1,-0.0 -0.960 22.0-123.6-109.4 125.9 20.5 -3.4 38.2 51 54 A H >> - 0 0 105 -2,-0.5 4,-0.9 1,-0.2 3,-0.6 -0.556 28.5-172.8 -68.3 97.8 18.4 -6.6 37.7 52 55 A F H >> S+ 0 0 26 -2,-1.0 4,-2.9 1,-0.2 3,-0.6 0.860 74.6 64.6 -66.2 -41.2 19.8 -7.9 34.4 53 56 A H H 3> S+ 0 0 68 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.835 100.9 54.2 -53.6 -34.4 17.4 -10.8 33.8 54 57 A S H <> S+ 0 0 16 -3,-0.6 4,-1.8 2,-0.2 -1,-0.3 0.883 109.4 46.5 -68.8 -38.8 14.7 -8.3 33.5 55 58 A V H S+ 0 0 2 -4,-2.3 4,-0.8 2,-0.2 5,-0.6 0.901 107.8 52.5 -72.8 -41.6 10.6 -10.4 23.8 62 65 A F H ><5S+ 0 0 2 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.952 110.1 51.5 -53.0 -49.6 10.9 -7.2 21.7 63 66 A L H 3<5S+ 0 0 3 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.757 100.3 59.6 -64.8 -28.0 12.9 -9.2 19.2 64 67 A Q H 3<5S- 0 0 76 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.648 99.5-138.1 -78.8 -11.1 10.3 -12.0 18.9 65 68 A G T <<5 + 0 0 12 -3,-1.5 2,-0.5 -4,-0.8 -3,-0.1 0.452 59.6 127.3 75.8 0.4 7.8 -9.3 17.7 66 69 A D < - 0 0 75 -5,-0.6 -1,-0.2 1,-0.1 -2,-0.1 -0.808 44.3-162.4 -96.1 125.8 4.9 -10.7 19.7 67 70 A S + 0 0 12 -2,-0.5 23,-1.1 -3,-0.1 2,-0.4 0.122 53.2 115.1 -99.5 21.1 3.1 -8.1 21.8 68 71 A N B > -F 89 0B 20 21,-0.2 3,-0.5 1,-0.1 4,-0.3 -0.759 61.8-144.2 -82.4 139.0 1.3 -10.6 24.1 69 72 A V T >> S+ 0 0 0 19,-2.5 4,-2.0 -2,-0.4 3,-0.9 0.641 77.4 95.6 -78.6 -10.9 2.6 -10.4 27.7 70 73 A K H 3> S+ 0 0 98 18,-0.3 4,-2.2 1,-0.3 -1,-0.2 0.811 81.1 49.9 -53.2 -44.2 2.2 -14.2 28.2 71 74 A W H <> S+ 0 0 74 -3,-0.5 4,-0.7 1,-0.2 -1,-0.3 0.807 109.4 51.5 -72.0 -31.7 5.9 -15.1 27.5 72 75 A L H X4>S+ 0 0 0 -3,-0.9 5,-2.5 -4,-0.3 3,-0.6 0.924 109.9 51.5 -62.7 -46.7 7.3 -12.4 29.8 73 76 A Q H ><5S+ 0 0 74 -4,-2.0 3,-1.7 1,-0.3 -2,-0.2 0.909 106.6 52.2 -59.0 -43.7 5.0 -13.8 32.6 74 77 A D H 3<5S+ 0 0 129 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.725 111.9 48.6 -66.6 -19.6 6.2 -17.3 32.1 75 78 A N T <<5S- 0 0 51 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.226 122.2-106.6-109.2 13.8 9.7 -16.0 32.4 76 79 A N T < 5S+ 0 0 102 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.611 73.6 133.1 79.8 25.2 8.9 -14.0 35.5 77 80 A I < + 0 0 2 -5,-2.5 3,-0.2 1,-0.1 -1,-0.2 -0.900 23.9 174.5-111.1 120.3 8.9 -10.5 34.3 78 81 A R > + 0 0 157 -2,-0.6 3,-2.0 1,-0.2 4,-0.4 0.411 46.9 107.3-105.5 2.8 5.9 -8.5 35.5 79 82 A I T 3 S+ 0 0 73 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.635 82.7 40.7 -74.3 -17.5 6.8 -5.2 34.1 80 83 A W T >> S+ 0 0 16 -3,-0.2 4,-1.0 1,-0.1 3,-0.7 0.393 88.0 96.5-103.7 2.8 4.2 -5.1 31.4 81 84 A N T <4 S+ 0 0 53 -3,-2.0 3,-0.4 1,-0.3 -2,-0.1 0.853 77.6 55.5 -65.7 -40.8 1.3 -6.6 33.4 82 85 A E T 34 S+ 0 0 154 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.753 111.1 46.4 -62.7 -27.3 -0.4 -3.3 34.4 83 86 A W T <4 S+ 0 0 112 -3,-0.7 -1,-0.2 -4,-0.1 -2,-0.2 0.661 92.5 103.4 -91.4 -19.0 -0.7 -2.3 30.7 84 87 A A < - 0 0 27 -4,-1.0 2,-0.2 -3,-0.4 6,-0.2 -0.240 66.7-132.7 -60.6 146.8 -2.0 -5.7 29.5 85 88 A D > - 0 0 72 4,-1.2 3,-4.0 1,-0.0 4,-0.1 -0.519 42.3 -81.9 -90.8 172.9 -5.7 -6.1 28.7 86 89 A E T 3 S+ 0 0 187 1,-0.3 -2,-0.1 -2,-0.2 -1,-0.0 0.709 135.1 48.4 -48.1 -24.0 -7.8 -9.1 29.9 87 90 A D T 3 S- 0 0 106 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.451 119.4-109.1 -95.9 -0.4 -6.3 -11.1 27.1 88 91 A G S < S+ 0 0 7 -3,-4.0 -19,-2.5 1,-0.3 2,-0.4 0.708 72.7 144.5 73.4 25.5 -2.7 -10.1 27.8 89 92 A E B -F 68 0B 77 -21,-0.2 -4,-1.2 -4,-0.1 -1,-0.3 -0.779 32.0-178.9-103.6 134.6 -2.7 -8.0 24.6 90 93 A L - 0 0 5 -23,-1.1 52,-2.3 -2,-0.4 53,-0.2 0.475 41.8-119.3-103.9 -7.7 -0.7 -4.6 24.4 91 94 A G - 0 0 23 50,-0.2 2,-2.1 -24,-0.1 -1,-0.4 -0.324 64.9 -34.8 73.7-175.0 -1.6 -3.5 20.9 92 95 A P S S+ 0 0 21 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.430 84.8 157.6 -88.4 70.2 1.3 -3.1 18.5 93 96 A V >> - 0 0 4 -2,-2.1 3,-2.5 47,-0.1 4,-0.8 -0.265 57.2 -40.1 -84.5 177.0 4.0 -1.8 20.8 94 97 A Y H 3> S+ 0 0 13 1,-0.3 4,-2.4 2,-0.2 3,-0.3 0.387 133.0 39.1 -1.6 -79.8 7.8 -1.8 20.3 95 98 A G H 3> S+ 0 0 5 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.769 109.5 58.3 -59.6 -34.7 8.5 -5.2 18.8 96 99 A V H <> S+ 0 0 29 -3,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.930 113.5 42.8 -60.7 -42.1 5.4 -5.4 16.5 97 100 A Q H X S+ 0 0 0 -4,-0.8 4,-0.8 -3,-0.3 14,-0.4 0.895 114.9 49.4 -64.7 -43.7 6.9 -2.2 15.0 98 101 A W H < S+ 0 0 3 -4,-2.4 13,-2.0 -5,-0.2 14,-1.5 0.882 126.5 26.3 -58.9 -45.5 10.5 -3.5 15.0 99 102 A R H < S+ 0 0 47 -4,-2.6 -2,-0.2 11,-0.2 -1,-0.2 0.606 139.2 16.5 -95.7 -20.7 9.5 -6.8 13.4 100 103 A S H < + 0 0 27 -4,-2.0 10,-0.2 -5,-0.3 -2,-0.2 -0.197 56.5 176.9-159.8 56.6 6.4 -5.8 11.4 101 104 A W E < -G 109 0C 0 8,-1.9 8,-2.2 -4,-0.8 2,-0.1 -0.548 44.8-119.6 -63.1 118.1 5.6 -2.2 10.8 102 105 A P E -G 108 0C 47 0, 0.0 6,-0.3 0, 0.0 295,-0.2 -0.406 22.4-149.2 -71.0 138.1 2.5 -2.7 8.7 103 106 A T > - 0 0 24 4,-2.4 3,-2.1 -2,-0.1 295,-0.1 -0.696 30.0-106.3 -97.9 160.7 2.1 -1.5 5.1 104 107 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.729 117.3 58.7 -58.4 -26.1 -1.2 -0.3 3.4 105 108 A D T 3 S- 0 0 115 1,-0.0 3,-0.1 0, 0.0 0, 0.0 0.306 125.1 -98.8 -85.5 8.9 -1.4 -3.6 1.3 106 109 A G S < S+ 0 0 68 -3,-2.1 -1,-0.0 1,-0.3 2,-0.0 0.453 89.9 116.5 85.9 0.6 -1.4 -5.7 4.5 107 110 A R - 0 0 172 -4,-0.0 -4,-2.4 -5,-0.0 2,-0.3 -0.128 51.1-144.5 -83.3-173.5 2.2 -6.6 4.3 108 111 A H E -G 102 0C 118 -6,-0.3 2,-0.5 -3,-0.1 -8,-0.1 -0.985 8.3-121.0-154.1 160.8 4.8 -5.6 6.9 109 112 A I E -G 101 0C 60 -8,-2.2 -8,-1.9 -2,-0.3 2,-1.0 -0.938 10.4-151.6-111.1 124.6 8.4 -4.5 7.3 110 113 A D > + 0 0 42 -2,-0.5 4,-1.9 -10,-0.2 -11,-0.2 -0.794 17.8 179.6 -91.2 98.0 10.9 -6.4 9.4 111 114 A Q H > S+ 0 0 11 -13,-2.0 4,-3.0 -2,-1.0 -12,-0.2 0.830 76.1 55.2 -74.6 -33.1 13.2 -3.5 10.5 112 115 A I H > S+ 0 0 0 -14,-1.5 4,-2.9 2,-0.2 5,-0.3 0.983 110.8 42.9 -62.2 -54.1 15.5 -5.7 12.6 113 116 A S H > S+ 0 0 38 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.907 116.3 51.8 -59.3 -38.5 16.3 -8.1 9.7 114 117 A G H X S+ 0 0 28 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.935 110.0 47.4 -55.5 -51.0 16.6 -5.0 7.5 115 118 A A H X S+ 0 0 2 -4,-3.0 4,-1.9 2,-0.2 -2,-0.2 0.925 113.3 47.1 -62.2 -45.1 19.0 -3.4 9.9 116 119 A L H X S+ 0 0 14 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.889 111.5 52.8 -62.3 -43.1 21.1 -6.6 10.2 117 120 A E H X S+ 0 0 122 -4,-2.8 4,-2.3 -5,-0.3 5,-0.4 0.895 108.4 49.7 -53.0 -49.1 21.1 -6.9 6.4 118 121 A T H X S+ 0 0 33 -4,-2.5 4,-1.9 1,-0.2 7,-0.3 0.861 108.6 53.1 -65.7 -32.9 22.3 -3.4 6.0 119 122 A L H < S+ 0 0 6 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.893 115.0 40.8 -66.4 -41.1 25.1 -4.0 8.5 120 123 A R H < S+ 0 0 124 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.2 0.841 131.6 22.8 -73.6 -38.2 26.3 -7.1 6.6 121 124 A N H < S+ 0 0 105 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.791 136.7 21.8-109.5 -32.5 26.0 -5.7 3.1 122 125 A N >< + 0 0 101 -4,-1.9 3,-2.2 -5,-0.4 -2,-0.1 -0.487 62.9 165.0-132.7 70.5 26.1 -1.9 3.4 123 126 A P T 3 S+ 0 0 43 0, 0.0 31,-0.5 0, 0.0 -1,-0.1 0.795 75.9 56.5 -58.3 -29.9 27.8 -1.0 6.7 124 127 A D T 3 S+ 0 0 83 29,-0.1 -5,-0.1 -6,-0.1 4,-0.0 0.470 75.7 132.4 -80.2 -7.8 28.4 2.6 5.7 125 128 A S < - 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