==== 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 07-JUN-00 1F4C . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.A.ERLANSON,A.C.BRAISTED,D.R.RAPHAEL,M.RANDAL,R.M.STROUD,E. . 523 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21189.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 70.6 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 . 84 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 . 49 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 2 0 2 2 0 0 2 0 4 0 0 0 0 2 0 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 . 2 2 2 4 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 . 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 1 A X > 0 0 6 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 158.5 23.3 20.9 49.6 2 2 A K H > + 0 0 136 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.905 360.0 44.9 -51.3 -53.7 24.4 24.5 50.7 3 3 A Q H > S+ 0 0 60 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.881 114.5 50.5 -59.4 -43.9 25.4 25.7 47.2 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.920 112.0 45.0 -63.4 -46.5 22.2 24.1 45.7 5 5 A L H X S+ 0 0 21 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.875 110.4 55.2 -67.8 -37.8 19.8 25.7 48.2 6 6 A E H X S+ 0 0 115 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.932 109.2 48.1 -59.6 -40.1 21.6 29.1 47.9 7 7 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.909 109.4 51.8 -64.1 -44.4 21.0 28.9 44.1 8 8 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.973 111.9 47.8 -55.8 -49.4 17.3 28.0 44.6 9 9 A Q H X S+ 0 0 77 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.799 109.8 52.1 -59.8 -36.0 17.1 31.1 46.9 10 10 A K H X S+ 0 0 78 -4,-1.9 4,-3.1 2,-0.2 5,-0.4 0.944 107.9 51.2 -67.4 -42.6 18.8 33.3 44.3 11 11 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.937 113.9 45.4 -59.9 -47.1 16.4 32.2 41.6 12 12 A L H < S+ 0 0 32 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.859 118.4 41.5 -64.3 -40.5 13.5 33.1 43.8 13 13 A D H < S+ 0 0 106 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.840 132.4 18.6 -79.1 -35.2 14.9 36.4 45.0 14 14 A E H < S+ 0 0 113 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.403 91.6 118.8-106.1 -16.8 16.3 37.7 41.7 15 15 A G < - 0 0 19 -4,-2.0 2,-0.4 -5,-0.4 14,-0.2 -0.312 56.9-127.9 -65.3 159.0 14.6 35.8 38.9 16 16 A T E -A 28 0A 29 12,-2.5 12,-2.2 0, 0.0 2,-0.6 -0.850 22.3-121.4-101.3 135.4 12.4 37.2 36.2 17 17 A Q E +A 27 0A 164 -2,-0.4 10,-0.2 10,-0.2 2,-0.1 -0.720 53.3 141.0 -78.3 120.0 8.9 35.8 35.6 18 18 A K E -A 26 0A 19 8,-2.9 8,-1.0 -2,-0.6 2,-0.4 -0.382 47.7 -98.0-141.5-162.0 8.7 34.6 32.0 19 19 A N E -A 25 0A 100 6,-0.3 6,-0.3 -2,-0.1 5,-0.2 -0.988 27.7-129.4-133.9 136.2 7.2 31.6 30.0 20 20 A D > - 0 0 17 4,-2.1 3,-1.5 3,-0.4 368,-0.1 -0.036 42.6 -87.2 -72.6-176.5 9.0 28.4 28.8 21 21 A R T 3 S+ 0 0 166 1,-0.3 -1,-0.1 366,-0.1 4,-0.1 0.892 131.4 43.8 -59.7 -38.6 8.7 27.1 25.3 22 22 A T T 3 S- 0 0 111 2,-0.2 2,-0.3 1,-0.1 -1,-0.3 0.266 123.2-103.5 -89.2 9.3 5.5 25.2 26.0 23 23 A G S < S+ 0 0 38 -3,-1.5 -3,-0.4 1,-0.3 3,-0.1 -0.224 76.8 139.7 98.3 -47.2 4.0 28.1 28.0 24 24 A T - 0 0 65 -2,-0.3 -4,-2.1 -5,-0.2 -1,-0.3 -0.097 59.1-117.1 -31.2 105.3 4.7 26.5 31.4 25 25 A G E -A 19 0A 17 -6,-0.3 185,-2.7 -3,-0.1 186,-0.3 -0.106 34.4-167.0 -60.0 151.5 5.9 29.6 33.3 26 26 A T E -AB 18 209A 1 -8,-1.0 -8,-2.9 183,-0.3 2,-0.5 -0.940 24.6-142.2-136.2 156.7 9.3 30.1 34.8 27 27 A L E -AB 17 208A 33 181,-2.6 181,-2.9 -2,-0.3 2,-0.3 -0.998 40.8-178.1-110.0 122.4 11.3 32.2 37.2 28 28 A S E -AB 16 207A 1 -12,-2.2 -12,-2.5 -2,-0.5 2,-0.3 -0.946 27.2-170.9-137.7 148.9 14.8 32.6 35.7 29 29 A I E - B 0 206A 14 177,-2.9 177,-2.4 -2,-0.3 2,-0.5 -0.847 22.5-135.2-119.3 165.5 18.2 34.2 36.3 30 30 A F E + B 0 205A 7 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.969 69.8 14.8-131.9 115.9 21.0 34.3 33.8 31 31 A G E + 0 0 2 173,-1.5 2,-0.3 -2,-0.5 -1,-0.2 0.580 62.9 161.1 91.3 116.7 24.6 33.5 34.8 32 32 A H E - B 0 203A 25 171,-1.2 171,-2.2 -3,-0.1 2,-0.3 -0.948 15.3-165.6-158.4 156.2 25.5 31.6 37.9 33 33 A Q E + B 0 202A 42 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.989 11.5 165.4-149.6 135.1 28.6 29.7 39.2 34 34 A M E - B 0 201A 14 167,-2.1 167,-2.9 -2,-0.3 2,-0.3 -0.934 19.3-142.1-143.0 164.5 29.1 27.4 42.2 35 35 A R E - B 0 200A 81 -2,-0.3 2,-0.5 165,-0.3 165,-0.2 -0.986 5.4-162.6-136.2 141.1 31.8 24.9 43.3 36 36 A F E - B 0 199A 7 163,-2.3 163,-2.5 -2,-0.3 2,-0.8 -0.961 16.4-144.7-125.2 112.9 31.8 21.5 45.0 37 37 A N E > - B 0 198A 56 -2,-0.5 3,-1.4 161,-0.2 4,-0.5 -0.701 12.8-155.0 -76.6 113.4 35.1 20.2 46.5 38 38 A L G > S+ 0 0 7 159,-2.4 3,-0.7 -2,-0.8 -1,-0.2 0.729 89.1 65.4 -68.9 -18.2 34.7 16.5 45.7 39 39 A Q G 3 S+ 0 0 97 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.780 93.6 61.8 -72.4 -19.6 37.1 15.6 48.6 40 40 A D G < S- 0 0 118 -3,-1.4 2,-0.2 1,-0.3 -1,-0.2 0.747 126.8 -66.0 -74.1 -20.3 34.4 17.0 51.0 41 41 A G < - 0 0 10 -3,-0.7 -1,-0.3 -4,-0.5 188,-0.2 -0.845 60.7 -63.5 144.9 157.2 31.9 14.4 49.8 42 42 A F - 0 0 2 186,-2.3 2,-2.3 -2,-0.2 137,-0.1 -0.753 53.6-125.2 -74.1 121.3 30.0 13.2 46.7 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.356 53.7 146.5 -76.1 71.1 27.5 16.0 45.9 44 44 A L - 0 0 1 -2,-2.3 132,-0.1 134,-0.1 -2,-0.1 -0.910 57.2-108.1-104.3 114.6 24.2 14.1 45.9 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.142 32.8-174.2 -43.7 136.8 21.4 16.4 47.1 46 46 A T + 0 0 0 179,-0.2 209,-2.8 1,-0.1 -1,-0.1 0.564 67.5 81.9-110.3 -11.7 20.3 15.5 50.6 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 175,-0.1 -1,-0.1 0.488 109.3 19.0 -82.6 6.0 17.3 17.9 51.1 48 48 A K S S- 0 0 18 207,-0.1 2,-0.4 -3,-0.1 209,-0.3 -0.923 101.9 -93.3-158.5 144.1 15.2 15.4 49.1 49 49 A R - 0 0 112 -2,-0.3 2,-0.4 205,-0.2 209,-0.3 -0.542 43.5-168.8 -65.5 126.0 15.9 11.7 48.4 50 50 A C - 0 0 18 -5,-0.4 2,-0.7 -2,-0.4 -6,-0.0 -0.905 15.7-136.6-116.1 136.9 17.7 11.3 45.1 51 51 A H > - 0 0 126 -2,-0.4 4,-0.7 1,-0.1 3,-0.3 -0.865 10.4-167.5 -96.2 117.8 18.3 7.9 43.5 52 52 A L H > S+ 0 0 19 -2,-0.7 4,-2.8 1,-0.2 5,-0.3 0.778 73.8 85.7 -72.2 -24.5 21.8 7.4 42.1 53 53 A R H > S+ 0 0 96 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.938 93.6 38.7 -40.4 -61.8 20.6 4.3 40.2 54 54 A S H > S+ 0 0 19 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.872 112.5 57.5 -63.4 -33.1 19.3 6.2 37.1 55 55 A I H X S+ 0 0 2 -4,-0.7 4,-2.7 1,-0.2 5,-0.2 0.971 108.3 48.0 -66.7 -44.4 22.2 8.7 37.1 56 56 A I H X S+ 0 0 8 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.937 111.9 47.6 -59.5 -50.9 24.7 5.8 36.9 57 57 A H H X S+ 0 0 8 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.941 111.5 51.5 -57.6 -45.2 22.9 4.0 34.1 58 58 A E H X S+ 0 0 7 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.928 111.2 47.0 -59.4 -44.0 22.5 7.3 32.1 59 59 A L H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.942 111.0 50.6 -68.2 -39.5 26.3 8.0 32.4 60 60 A L H X S+ 0 0 18 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.917 112.8 48.7 -59.7 -38.4 27.3 4.5 31.4 61 61 A W H X>S+ 0 0 2 -4,-2.4 5,-1.9 -5,-0.3 4,-0.7 0.912 110.2 49.5 -65.8 -48.4 25.0 4.8 28.4 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.2 -2,-0.2 0.952 108.6 54.5 -53.4 -52.1 26.4 8.3 27.4 63 63 A L H 3<5S+ 0 0 2 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.791 104.4 54.3 -59.3 -25.5 29.9 6.8 27.7 64 64 A Q H 3<5S- 0 0 117 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.665 113.2-118.6 -80.7 -15.5 29.0 4.0 25.3 65 65 A G T <<5 + 0 0 20 -3,-1.7 2,-0.2 -4,-0.7 -3,-0.2 0.681 61.2 154.4 90.6 10.7 27.9 6.6 22.7 66 66 A D < + 0 0 55 -5,-1.9 29,-0.3 1,-0.1 -1,-0.3 -0.602 25.7 173.8 -77.6 144.8 24.3 5.1 22.8 67 67 A T + 0 0 27 -2,-0.2 23,-1.8 28,-0.1 2,-0.4 0.121 52.2 95.3-135.0 15.7 21.3 7.3 21.9 68 68 A N B > S-F 89 0B 34 21,-0.2 3,-0.5 22,-0.1 4,-0.5 -0.895 70.1-138.1-109.3 137.7 18.5 4.7 22.0 69 69 A I T 3> S+ 0 0 23 19,-2.5 4,-3.9 -2,-0.4 5,-0.3 0.614 79.1 99.8 -70.6 -10.5 16.5 4.3 25.2 70 70 A A H 3> S+ 0 0 47 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.906 84.8 44.3 -44.8 -55.2 16.5 0.4 25.0 71 71 A Y H <> S+ 0 0 65 -3,-0.5 4,-1.0 1,-0.2 -1,-0.2 0.923 118.9 44.6 -57.1 -43.4 19.4 0.0 27.6 72 72 A L H >4>S+ 0 0 0 -4,-0.5 5,-2.8 2,-0.2 3,-0.9 0.959 113.6 49.4 -64.4 -47.7 17.7 2.6 29.8 73 73 A H H ><5S+ 0 0 105 -4,-3.9 3,-1.8 1,-0.3 -2,-0.2 0.921 107.6 54.0 -65.0 -38.1 14.2 1.2 29.4 74 74 A E H 3<5S+ 0 0 139 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.769 109.4 48.8 -57.7 -35.0 15.4 -2.4 30.2 75 75 A N T <<5S- 0 0 51 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.081 122.1-107.3 -96.6 19.0 16.9 -1.1 33.5 76 76 A N T < 5S+ 0 0 120 -3,-1.8 2,-0.7 1,-0.2 -3,-0.2 0.838 73.0 143.5 56.8 37.2 13.7 0.7 34.4 77 77 A V < + 0 0 0 -5,-2.8 -1,-0.2 -8,-0.2 3,-0.2 -0.916 16.3 167.3-105.1 109.3 15.3 4.1 33.6 78 78 A T > + 0 0 84 -2,-0.7 3,-1.2 1,-0.1 4,-0.4 0.347 39.8 106.3-107.3 7.9 12.4 6.1 32.1 79 79 A I T 3 S+ 0 0 66 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.808 87.2 41.7 -62.7 -27.8 13.7 9.7 32.1 80 80 A W T >> S+ 0 0 18 -3,-0.2 3,-1.4 1,-0.1 4,-0.9 0.483 87.2 98.3 -93.6 -3.4 14.4 9.8 28.4 81 81 A D G X4 S+ 0 0 44 -3,-1.2 3,-1.4 1,-0.3 -1,-0.1 0.916 76.2 55.5 -54.7 -45.6 11.2 8.0 27.3 82 82 A E G 34 S+ 0 0 124 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.672 108.8 48.5 -62.5 -20.5 9.1 11.0 26.4 83 83 A W G <4 S+ 0 0 75 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.620 90.4 103.4 -94.0 -16.5 11.7 12.3 23.9 84 84 A A << - 0 0 23 -3,-1.4 6,-0.2 -4,-0.9 -16,-0.1 -0.326 67.2-128.8 -73.4 147.9 12.2 9.0 22.1 85 85 A D > - 0 0 82 4,-2.2 3,-1.5 1,-0.1 -1,-0.1 -0.127 45.6 -80.8 -79.5-172.6 10.7 8.3 18.7 86 86 A E T 3 S+ 0 0 192 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.643 134.0 50.6 -67.2 -15.5 8.7 5.1 18.0 87 87 A N T 3 S- 0 0 111 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.296 122.1-105.0-101.9 4.8 12.0 3.2 17.6 88 88 A G S < S+ 0 0 8 -3,-1.5 -19,-2.5 1,-0.3 2,-0.3 0.588 73.7 145.8 80.6 18.1 13.4 4.5 20.9 89 89 A D B -F 68 0B 63 -21,-0.2 -4,-2.2 1,-0.1 -1,-0.3 -0.605 33.5-177.3 -95.2 144.0 15.8 6.8 19.1 90 90 A L - 0 0 3 -23,-1.8 52,-2.6 1,-0.4 53,-0.3 0.429 43.2-119.5-111.1 -8.0 16.8 10.2 20.4 91 91 A G - 0 0 23 -24,-0.3 2,-2.4 50,-0.2 -1,-0.4 -0.316 64.1 -33.5 89.5-175.4 18.9 11.4 17.5 92 92 A P S S+ 0 0 22 0, 0.0 49,-0.2 0, 0.0 -1,-0.1 -0.317 88.7 153.2 -84.0 60.3 22.6 12.2 18.0 93 93 A V >> - 0 0 2 -2,-2.4 3,-1.9 47,-0.1 4,-0.9 -0.150 61.0 -42.5 -74.3 177.1 22.2 13.6 21.5 94 94 A Y H >> S+ 0 0 13 1,-0.3 4,-2.3 2,-0.2 3,-0.6 0.528 132.3 47.2 -6.6 -77.2 24.9 13.7 24.2 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.1 1,-0.3 -1,-0.3 0.838 110.8 51.0 -52.7 -42.0 26.5 10.2 23.9 96 96 A K H <> S+ 0 0 54 -3,-1.9 4,-2.6 -5,-0.2 -1,-0.3 0.870 113.0 46.7 -60.3 -44.3 26.9 10.3 20.1 97 97 A Q H - 0 0 11 4,-2.8 3,-1.3 -2,-0.3 297,-0.1 -0.489 26.0-110.8 -87.4 167.8 33.7 16.3 11.0 104 104 A P T 3 S+ 0 0 30 0, 0.0 -1,-0.1 0, 0.0 265,-0.1 0.882 115.8 55.5 -66.0 -36.5 33.3 17.9 7.6 105 105 A D T 3 S- 0 0 121 294,-0.2 0, 0.0 1,-0.1 0, 0.0 0.344 125.0 -95.3 -83.1 11.1 35.9 15.7 6.0 106 106 A G S < S+ 0 0 49 -3,-1.3 2,-0.1 1,-0.3 -1,-0.1 0.421 85.0 121.4 97.1 -4.3 34.3 12.4 7.1 107 107 A R - 0 0 175 292,-0.1 -4,-2.8 -5,-0.0 2,-0.4 -0.362 51.4-139.3 -84.0 172.5 36.2 11.6 10.3 108 108 A H E -G 102 0C 106 -6,-0.2 2,-0.5 -2,-0.1 -8,-0.1 -0.989 9.8-142.9-133.0 137.7 34.7 11.2 13.7 109 109 A I E -G 101 0C 47 -8,-2.4 -8,-2.2 -2,-0.4 2,-1.1 -0.931 1.4-152.5-107.6 127.8 36.2 12.6 16.9 110 110 A D > - 0 0 37 -2,-0.5 4,-2.3 -10,-0.2 -11,-0.2 -0.813 16.1-177.3 -95.2 95.2 36.1 10.6 20.1 111 111 A Q H > S+ 0 0 5 -13,-1.2 4,-2.0 -2,-1.1 -12,-0.2 0.758 78.4 54.5 -65.6 -28.6 36.2 13.5 22.6 112 112 A I H > S+ 0 0 2 -14,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.941 110.5 45.4 -72.2 -45.0 36.2 11.2 25.7 113 113 A T H > S+ 0 0 50 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.929 113.0 53.1 -64.0 -39.5 39.3 9.3 24.4 114 114 A T H X S+ 0 0 63 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.922 109.2 46.9 -56.4 -49.1 40.9 12.6 23.5 115 115 A V H X S+ 0 0 0 -4,-2.0 4,-3.4 1,-0.2 5,-0.2 0.933 110.2 53.5 -64.3 -35.1 40.4 14.1 27.0 116 116 A L H X S+ 0 0 11 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.907 112.3 44.3 -65.2 -42.8 41.7 10.9 28.7 117 117 A N H X S+ 0 0 78 -4,-2.1 4,-2.3 2,-0.2 5,-0.3 0.815 112.5 51.3 -70.3 -35.3 44.9 11.1 26.6 118 118 A Q H X S+ 0 0 28 -4,-2.1 4,-3.2 2,-0.2 7,-0.2 0.951 109.8 51.1 -72.3 -35.4 45.3 14.9 27.2 119 119 A L H < S+ 0 0 5 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.864 116.3 40.5 -67.3 -36.3 44.9 14.2 31.0 120 120 A K H < S+ 0 0 107 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.860 131.1 23.8 -79.5 -33.8 47.6 11.5 30.9 121 121 A N H < S+ 0 0 128 -4,-2.3 -3,-0.2 1,-0.2 -2,-0.2 0.713 136.9 18.5-107.1 -22.9 50.0 13.3 28.5 122 122 A D >< + 0 0 57 -4,-3.2 3,-1.8 -5,-0.3 -1,-0.2 -0.461 62.4 161.2-147.9 63.0 49.3 17.0 28.7 123 123 A P T 3 S+ 0 0 43 0, 0.0 31,-0.5 0, 0.0 -4,-0.1 0.695 76.0 59.9 -60.8 -23.0 47.4 17.7 31.9 124 124 A D T 3 S+ 0 0 58 29,-0.1 160,-0.1 -6,-0.1 -5,-0.1 0.558 76.7 126.6 -85.8 -1.3 48.3 21.4 31.8 125 125 A S < - 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