==== 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 1F4D . 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. . 528 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21229.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 15.7 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 . 5 0.9 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 . 48 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.4 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 0 2 0 2 2 0 0 2 1 3 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 3 3 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 7 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 168.9 23.4 20.9 49.7 2 2 A K H > + 0 0 133 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.905 360.0 44.7 -66.5 -46.4 24.4 24.5 50.7 3 3 A Q H > S+ 0 0 61 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.876 114.4 52.5 -61.0 -40.2 25.4 25.8 47.3 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.954 111.3 43.8 -66.0 -50.6 22.3 24.1 45.8 5 5 A L H X S+ 0 0 21 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.849 110.6 56.6 -68.1 -30.0 19.9 25.8 48.2 6 6 A E H X S+ 0 0 110 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.944 108.7 47.2 -64.8 -41.1 21.7 29.1 47.8 7 7 A L H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.957 110.2 51.4 -64.5 -45.9 21.1 28.9 44.1 8 8 A M H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.956 112.2 47.8 -53.2 -45.3 17.4 28.0 44.6 9 9 A Q H X S+ 0 0 76 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.824 109.6 53.7 -64.7 -29.5 17.2 31.1 46.9 10 10 A K H X S+ 0 0 75 -4,-2.0 4,-3.5 -5,-0.2 5,-0.4 0.974 107.7 47.8 -72.6 -49.7 18.9 33.3 44.4 11 11 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.939 114.3 48.5 -54.4 -46.4 16.5 32.3 41.5 12 12 A L H < S+ 0 0 33 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.881 118.7 39.0 -61.5 -35.9 13.5 33.0 43.9 13 13 A D H < S+ 0 0 105 -4,-1.8 -2,-0.2 -3,-0.3 -3,-0.2 0.877 133.1 19.7 -88.5 -30.2 14.9 36.4 45.0 14 14 A E H < S+ 0 0 119 -4,-3.5 -2,-0.2 -5,-0.1 -3,-0.2 0.347 92.5 120.9-113.5 -8.7 16.4 37.8 41.8 15 15 A G < - 0 0 20 -4,-2.4 2,-0.5 -5,-0.4 14,-0.2 -0.218 56.8-126.3 -67.3 158.8 14.6 35.8 39.0 16 16 A T E -A 28 0A 29 12,-2.7 12,-1.9 -2,-0.0 2,-0.6 -0.874 22.3-125.2-101.8 127.6 12.5 37.2 36.2 17 17 A Q E +A 27 0A 170 -2,-0.5 10,-0.2 10,-0.2 2,-0.2 -0.643 53.7 136.3 -72.9 117.5 9.0 35.8 35.7 18 18 A K E -A 26 0A 18 8,-3.0 8,-1.3 -2,-0.6 2,-0.2 -0.448 47.2-101.0-144.9-159.7 8.7 34.6 32.1 19 19 A N - 0 0 94 6,-0.3 5,-0.2 -2,-0.2 2,-0.1 -0.821 27.0-121.5-128.9 174.8 7.3 31.5 30.3 20 20 A D - 0 0 16 -2,-0.2 369,-0.1 1,-0.1 6,-0.1 -0.346 40.6 -86.7-106.3-165.0 8.8 28.4 28.7 21 21 A R S S+ 0 0 161 1,-0.2 -1,-0.1 -2,-0.1 369,-0.1 0.946 137.0 39.2 -64.7 -41.8 8.8 26.9 25.2 22 22 A T S S- 0 0 69 242,-0.4 -1,-0.2 1,-0.0 242,-0.0 0.610 121.6-113.6 -77.1 -16.1 5.6 25.2 26.1 23 23 A G S S+ 0 0 37 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 0.383 70.1 142.4 95.5 -2.9 4.5 28.3 28.0 24 24 A T - 0 0 50 -5,-0.2 -5,-0.1 240,-0.1 187,-0.1 0.747 60.8-110.4 -33.5 -55.3 4.6 26.6 31.4 25 25 A G - 0 0 7 185,-0.1 185,-2.0 184,-0.1 186,-0.3 0.169 38.1-168.1 116.8 122.6 6.0 29.6 33.3 26 26 A T E -AB 18 209A 4 -8,-1.3 -8,-3.0 183,-0.3 2,-0.5 -0.967 24.4-138.8-134.6 166.1 9.4 30.0 34.9 27 27 A L E -AB 17 208A 30 181,-2.4 181,-2.2 -2,-0.3 2,-0.4 -0.995 40.8-177.7-119.4 121.0 11.4 32.2 37.2 28 28 A S E -AB 16 207A 1 -12,-1.9 -12,-2.7 -2,-0.5 2,-0.3 -0.945 26.6-169.8-135.6 147.1 14.9 32.6 35.7 29 29 A I E - B 0 206A 15 177,-3.0 177,-2.5 -2,-0.4 2,-0.4 -0.785 22.7-135.3-120.3 158.5 18.3 34.1 36.3 30 30 A F E S+ B 0 205A 6 -2,-0.3 175,-0.2 1,-0.3 174,-0.2 -0.989 70.9 14.9-125.0 110.7 21.1 34.3 33.7 31 31 A G E + 0 0 2 173,-1.5 2,-0.3 -2,-0.4 -1,-0.3 0.611 62.5 162.2 93.6 119.2 24.6 33.4 34.7 32 32 A H E - B 0 203A 25 171,-1.1 171,-2.0 -3,-0.1 2,-0.3 -0.944 15.1-165.2-157.7 154.2 25.6 31.6 37.9 33 33 A Q E + B 0 202A 41 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.985 12.5 165.1-147.2 133.9 28.7 29.8 39.1 34 34 A M E - B 0 201A 16 167,-1.9 167,-2.7 -2,-0.3 2,-0.3 -0.925 19.5-141.7-145.4 158.4 29.2 27.4 42.1 35 35 A R E - B 0 200A 81 -2,-0.3 2,-0.5 165,-0.3 165,-0.2 -0.960 6.1-163.0-130.9 140.3 31.8 24.9 43.2 36 36 A F E - B 0 199A 7 163,-2.2 163,-2.7 -2,-0.3 2,-0.8 -0.953 15.7-147.3-121.9 109.5 31.8 21.4 44.9 37 37 A N E > - B 0 198A 52 -2,-0.5 3,-1.5 161,-0.2 4,-0.4 -0.708 13.8-154.9 -76.3 108.6 35.2 20.3 46.4 38 38 A L G > S+ 0 0 5 159,-2.2 3,-1.0 -2,-0.8 -1,-0.2 0.714 88.0 64.4 -64.3 -17.9 34.8 16.6 45.7 39 39 A Q G 3 S+ 0 0 99 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.844 93.4 64.2 -74.3 -21.4 37.1 15.6 48.6 40 40 A D G < S- 0 0 115 -3,-1.5 -1,-0.2 1,-0.2 2,-0.2 0.761 126.7 -68.7 -67.8 -16.1 34.5 17.1 50.9 41 41 A G < - 0 0 13 -3,-1.0 -1,-0.2 -4,-0.4 188,-0.2 -0.790 61.1 -60.4 140.9 156.1 32.0 14.4 49.8 42 42 A F - 0 0 2 186,-1.7 2,-3.0 -2,-0.2 137,-0.1 -0.701 54.1-124.5 -70.7 117.4 30.0 13.2 46.8 43 43 A P + 0 0 1 0, 0.0 2,-0.6 0, 0.0 139,-0.1 -0.212 55.0 145.6 -72.4 74.5 27.6 16.0 45.8 44 44 A L - 0 0 2 -2,-3.0 132,-0.1 134,-0.1 -2,-0.1 -0.917 56.4-110.8-108.7 119.6 24.3 14.2 46.0 45 45 A V - 0 0 0 -2,-0.6 5,-0.4 130,-0.2 3,-0.1 -0.217 31.7-174.8 -46.3 135.1 21.5 16.5 47.2 46 46 A T + 0 0 0 179,-0.2 209,-3.3 1,-0.1 -1,-0.1 0.501 66.6 83.9-111.5 -2.5 20.3 15.5 50.7 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.498 109.6 17.4 -80.0 3.7 17.3 17.9 51.1 48 48 A K S S- 0 0 18 207,-0.2 2,-0.4 -3,-0.1 209,-0.3 -0.893 101.1 -93.7-163.9 142.9 15.2 15.4 49.2 49 49 A R - 0 0 113 -2,-0.3 2,-0.4 206,-0.2 209,-0.3 -0.488 43.0-171.1 -65.9 124.8 16.0 11.7 48.5 50 50 A C - 0 0 16 -5,-0.4 2,-0.6 -2,-0.4 -6,-0.0 -0.949 16.3-136.3-115.1 141.5 17.7 11.4 45.1 51 51 A H > - 0 0 128 -2,-0.4 4,-0.6 1,-0.1 3,-0.3 -0.826 10.0-165.7-100.8 124.1 18.3 8.0 43.5 52 52 A L H > S+ 0 0 20 -2,-0.6 4,-2.5 1,-0.2 3,-0.5 0.822 72.6 89.6 -77.1 -15.7 21.7 7.4 42.0 53 53 A R H > S+ 0 0 102 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.875 92.7 37.7 -46.2 -57.9 20.5 4.3 40.2 54 54 A S H > S+ 0 0 19 -3,-0.3 4,-3.1 2,-0.2 -1,-0.3 0.878 112.8 57.0 -63.1 -38.0 19.3 6.1 37.1 55 55 A I H X S+ 0 0 3 -4,-0.6 4,-2.5 -3,-0.5 -2,-0.2 0.940 108.1 48.1 -65.8 -45.9 22.2 8.6 37.0 56 56 A I H X S+ 0 0 9 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.953 113.0 47.6 -58.1 -50.0 24.8 5.8 36.9 57 57 A H H X S+ 0 0 8 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.953 111.6 50.6 -56.2 -46.7 22.9 4.0 34.1 58 58 A E H X S+ 0 0 11 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.901 110.9 48.9 -60.2 -43.9 22.6 7.2 32.1 59 59 A L H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.926 110.3 49.0 -68.0 -35.4 26.3 7.9 32.5 60 60 A L H X S+ 0 0 18 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.865 113.2 49.9 -68.7 -35.7 27.4 4.4 31.4 61 61 A W H X>S+ 0 0 3 -4,-2.1 5,-1.8 -5,-0.3 4,-0.5 0.932 110.2 48.8 -65.7 -44.8 25.0 4.8 28.4 62 62 A F H ><5S+ 0 0 0 -4,-2.6 3,-1.9 -5,-0.2 -2,-0.2 0.953 109.5 53.2 -56.3 -50.7 26.5 8.2 27.5 63 63 A L H 3<5S+ 0 0 2 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.857 104.0 55.8 -62.6 -25.7 30.0 6.7 27.7 64 64 A Q H 3<5S- 0 0 115 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.634 113.5-118.4 -76.8 -17.4 29.1 3.9 25.3 65 65 A G T <<5 + 0 0 21 -3,-1.9 -3,-0.2 -4,-0.5 -2,-0.1 0.629 61.3 154.3 93.4 4.9 28.0 6.5 22.7 66 66 A D < + 0 0 54 -5,-1.8 29,-0.4 1,-0.1 -1,-0.2 -0.434 27.0 174.7 -76.8 144.6 24.4 5.1 22.8 67 67 A T + 0 0 25 28,-0.1 23,-1.6 -2,-0.1 2,-0.4 0.240 53.5 93.6-132.4 16.7 21.4 7.2 21.8 68 68 A N B > S-F 89 0B 31 21,-0.2 3,-0.6 22,-0.1 4,-0.4 -0.850 71.2-137.1-110.6 137.4 18.6 4.6 22.0 69 69 A I T >> S+ 0 0 22 19,-2.6 4,-3.7 -2,-0.4 3,-0.5 0.670 78.5 102.5 -72.2 -1.7 16.6 4.2 25.2 70 70 A A H 3> S+ 0 0 52 1,-0.3 4,-2.8 18,-0.2 -1,-0.2 0.879 84.6 42.7 -48.3 -46.5 16.8 0.3 24.9 71 71 A Y H <> S+ 0 0 63 -3,-0.6 4,-1.6 2,-0.2 -1,-0.3 0.896 117.1 48.0 -70.1 -39.3 19.5 -0.1 27.5 72 72 A L H <4>S+ 0 0 0 -3,-0.5 5,-2.8 -4,-0.4 -2,-0.2 0.916 112.6 48.5 -66.7 -40.1 17.8 2.5 29.8 73 73 A H H ><5S+ 0 0 102 -4,-3.7 3,-1.7 3,-0.2 -2,-0.2 0.939 106.3 56.1 -75.4 -32.8 14.4 0.9 29.4 74 74 A E H 3<5S+ 0 0 139 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.948 110.4 45.7 -54.5 -48.4 15.8 -2.6 30.2 75 75 A N T 3<5S- 0 0 59 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.076 122.9-106.8 -86.1 25.5 17.2 -1.3 33.5 76 76 A N T < 5S+ 0 0 114 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.927 70.9 146.7 51.1 47.3 13.9 0.5 34.2 77 77 A V < + 0 0 0 -5,-2.8 -1,-0.2 -8,-0.2 3,-0.1 -0.987 14.8 168.2-110.2 117.9 15.3 3.9 33.5 78 78 A T > + 0 0 83 -2,-0.6 3,-1.2 1,-0.1 4,-0.4 0.280 41.1 107.1-116.6 13.0 12.5 6.0 32.0 79 79 A I T 3 S+ 0 0 63 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.811 87.8 40.2 -65.9 -28.3 13.9 9.5 32.2 80 80 A W T >> S+ 0 0 22 1,-0.1 3,-1.5 -3,-0.1 4,-0.8 0.419 87.7 100.4 -92.5 -4.6 14.5 9.7 28.4 81 81 A D G X4 S+ 0 0 49 -3,-1.2 3,-0.6 1,-0.3 -1,-0.1 0.819 74.7 56.1 -59.5 -32.1 11.3 7.9 27.4 82 82 A E G 34 S+ 0 0 92 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.556 109.0 46.9 -76.4 -11.1 9.2 11.0 26.4 83 83 A W G <4 S+ 0 0 59 -3,-1.5 -1,-0.2 5,-0.1 -2,-0.2 0.586 89.2 101.5 -99.5 -23.8 11.7 12.2 23.9 84 84 A A << - 0 0 22 -4,-0.8 6,-0.2 -3,-0.6 -16,-0.1 -0.341 68.7-128.5 -64.6 152.5 12.4 9.0 22.1 85 85 A D > - 0 0 81 4,-2.0 3,-1.4 -2,-0.1 -1,-0.1 -0.181 45.9 -79.3 -86.5-175.3 10.7 8.3 18.7 86 86 A E T 3 S+ 0 0 185 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.660 134.3 53.3 -65.7 -17.8 8.8 5.1 18.1 87 87 A N T 3 S- 0 0 108 2,-0.1 -1,-0.3 -18,-0.0 3,-0.1 0.412 120.5-108.1 -96.0 0.3 12.1 3.2 17.6 88 88 A G S < S+ 0 0 9 -3,-1.4 -19,-2.6 1,-0.3 2,-0.3 0.658 73.2 144.1 85.2 8.4 13.4 4.4 20.9 89 89 A D B -F 68 0B 65 -21,-0.2 -4,-2.0 1,-0.1 -1,-0.3 -0.666 34.3-178.0 -88.0 143.0 15.9 6.8 19.1 90 90 A L - 0 0 4 -23,-1.6 52,-2.5 1,-0.3 53,-0.3 0.518 45.0-122.2-108.5 -12.2 16.8 10.2 20.5 91 91 A G - 0 0 22 -24,-0.2 2,-2.3 50,-0.2 -1,-0.3 -0.376 62.8 -29.2 91.0 178.1 19.0 11.2 17.5 92 92 A P S S+ 0 0 20 0, 0.0 49,-0.1 0, 0.0 -1,-0.1 -0.357 89.9 150.3 -71.6 59.9 22.7 12.1 17.9 93 93 A V >> - 0 0 2 -2,-2.3 3,-1.5 47,-0.1 4,-1.0 -0.039 62.0 -41.0 -80.1-176.8 22.3 13.6 21.5 94 94 A Y H >> S+ 0 0 8 1,-0.3 4,-2.3 2,-0.2 3,-0.6 0.635 132.9 44.8 -12.3 -73.7 25.0 13.6 24.2 95 95 A G H 3> S+ 0 0 0 -29,-0.4 4,-2.3 1,-0.3 -1,-0.3 0.882 111.6 53.8 -58.9 -39.0 26.7 10.2 24.0 96 96 A K H <> S+ 0 0 70 -3,-1.5 4,-2.3 -30,-0.2 -1,-0.3 0.863 113.2 42.6 -58.7 -48.8 26.9 10.3 20.1 97 97 A Q H - 0 0 12 4,-2.3 3,-1.0 -2,-0.4 299,-0.1 -0.470 27.8-110.2 -92.9 165.3 33.7 16.3 11.0 104 104 A P T 3 S+ 0 0 34 0, 0.0 267,-0.1 0, 0.0 -1,-0.1 0.824 116.6 56.3 -71.5 -24.2 33.2 17.8 7.5 105 105 A D T 3 S- 0 0 120 296,-0.2 0, 0.0 1,-0.0 0, 0.0 0.454 124.6 -98.2 -89.2 7.4 35.9 15.6 6.0 106 106 A G S < S+ 0 0 48 -3,-1.0 2,-0.2 1,-0.3 -1,-0.0 0.731 82.7 125.3 90.4 12.2 34.2 12.3 7.2 107 107 A R - 0 0 171 294,-0.1 -4,-2.3 2,-0.0 2,-0.4 -0.542 50.5-140.7 -87.9 173.1 36.2 11.6 10.3 108 108 A H E -G 102 0C 107 -6,-0.2 2,-0.5 -2,-0.2 -8,-0.1 -0.985 11.1-143.2-134.0 136.0 34.7 11.1 13.7 109 109 A I E -G 101 0C 45 -8,-2.9 -8,-2.0 -2,-0.4 2,-1.0 -0.903 1.0-150.6-104.7 132.4 36.3 12.5 16.8 110 110 A D > - 0 0 42 -2,-0.5 4,-2.5 -10,-0.2 -11,-0.2 -0.799 16.7-176.8 -97.5 100.8 36.2 10.6 20.1 111 111 A Q H > S+ 0 0 3 -13,-1.3 4,-2.2 -2,-1.0 -12,-0.2 0.718 77.2 53.0 -66.6 -31.2 36.3 13.4 22.6 112 112 A I H > S+ 0 0 1 -14,-0.9 4,-2.7 2,-0.2 -1,-0.2 0.915 110.8 46.2 -74.4 -46.1 36.4 11.2 25.7 113 113 A T H > S+ 0 0 46 1,-0.2 4,-2.4 2,-0.2 5,-0.3 0.975 113.0 53.8 -60.8 -39.3 39.4 9.3 24.5 114 114 A T H X S+ 0 0 57 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.904 109.4 44.3 -61.7 -44.2 40.9 12.6 23.6 115 115 A V H X S+ 0 0 0 -4,-2.2 4,-3.5 1,-0.2 -1,-0.2 0.916 111.0 56.7 -73.4 -24.9 40.5 14.1 27.0 116 116 A L H X S+ 0 0 15 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.944 110.9 41.9 -65.7 -45.2 41.8 10.9 28.6 117 117 A N H X S+ 0 0 79 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.887 114.4 51.7 -68.7 -34.3 45.0 11.1 26.6 118 118 A Q H X S+ 0 0 30 -4,-2.2 4,-3.5 -5,-0.3 7,-0.2 0.990 108.6 52.5 -73.2 -32.9 45.3 14.9 27.2 119 119 A L H < S+ 0 0 5 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.920 116.7 38.1 -66.5 -44.9 44.9 14.2 30.9 120 120 A K H < S+ 0 0 103 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.841 130.8 25.9 -71.7 -41.7 47.7 11.6 30.9 121 121 A N H < S+ 0 0 127 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.740 136.7 17.6 -99.1 -23.9 50.1 13.3 28.5 122 122 A D >< + 0 0 57 -4,-3.5 3,-1.9 -5,-0.3 -1,-0.2 -0.549 63.0 161.2-146.5 63.9 49.4 17.1 28.7 123 123 A P T 3 S+ 0 0 44 0, 0.0 31,-0.5 0, 0.0 -4,-0.1 0.786 75.8 59.9 -62.1 -23.7 47.4 17.7 31.9 124 124 A D T 3 S+ 0 0 53 29,-0.1 162,-0.1 -6,-0.1 4,-0.1 0.567 76.4 126.0 -84.5 -0.3 48.3 21.4 31.8 125 125 A S < - 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