==== 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 METHYLTRANSFERASE 02-DEC-96 1TSN . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.C.HYATT,F.MALEY,W.R.MONTFORT . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12375.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 15.5 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 . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 20 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 24.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 1 1 0 0 1 0 2 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 1 2 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 1 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,-2.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 148.3 60.2 -14.9 30.4 2 2 A K H > + 0 0 134 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.875 360.0 45.0 -49.1 -56.2 62.7 -12.6 32.0 3 3 A Q H > S+ 0 0 59 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.813 113.8 50.6 -59.0 -40.5 60.3 -10.2 33.7 4 4 A Y H > S+ 0 0 0 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.860 111.0 46.7 -69.9 -40.1 58.1 -13.1 35.0 5 5 A L H X S+ 0 0 23 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.878 110.5 55.0 -71.4 -34.4 61.0 -15.1 36.5 6 6 A E H X S+ 0 0 108 -4,-2.2 4,-1.6 -5,-0.3 -1,-0.2 0.837 108.1 48.8 -64.6 -33.8 62.2 -11.8 38.1 7 7 A L H X S+ 0 0 0 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.892 109.8 51.5 -69.4 -46.3 58.7 -11.5 39.7 8 8 A M H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.911 110.8 47.7 -54.3 -51.7 58.8 -15.0 41.0 9 9 A Q H X S+ 0 0 81 -4,-2.3 4,-3.4 1,-0.2 -1,-0.2 0.903 109.8 52.6 -57.0 -47.2 62.2 -14.4 42.6 10 10 A K H X S+ 0 0 56 -4,-1.6 4,-2.4 1,-0.3 -1,-0.2 0.808 107.6 51.7 -61.3 -36.6 61.1 -11.2 44.2 11 11 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 2,-0.2 -1,-0.3 0.860 112.9 47.0 -67.0 -38.9 58.1 -12.9 45.7 12 12 A L H < S+ 0 0 36 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.941 120.2 36.9 -66.3 -51.4 60.5 -15.5 47.1 13 13 A D H < S+ 0 0 113 -4,-3.4 -2,-0.2 1,-0.1 -1,-0.2 0.683 133.2 22.1 -72.8 -30.6 62.9 -12.9 48.4 14 14 A E H < S+ 0 0 123 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.493 87.2 113.1-120.4 -7.6 60.4 -10.3 49.6 15 15 A G < - 0 0 17 -4,-2.2 2,-0.3 -5,-0.2 14,-0.2 -0.397 53.0-142.5 -68.9 150.3 57.1 -11.8 50.2 16 16 A T E -A 28 0A 94 12,-1.8 12,-2.7 -2,-0.1 2,-0.2 -0.800 31.3-100.4-109.2 146.8 55.6 -12.0 53.7 17 17 A Q E -A 27 0A 172 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.522 48.2-177.7 -69.0 130.8 53.6 -15.1 54.7 18 18 A K E -A 26 0A 102 8,-2.6 8,-2.5 -2,-0.2 2,-0.1 -0.982 27.1-127.7-138.8 142.9 49.9 -14.4 54.5 19 19 A N - 0 0 155 -2,-0.3 2,-0.3 6,-0.2 3,-0.0 -0.474 36.1-160.3 -77.2 160.3 46.8 -16.4 55.3 20 20 A D > - 0 0 37 -2,-0.1 3,-2.0 1,-0.1 -1,-0.0 -0.964 33.0-100.0-147.1 164.6 44.3 -16.4 52.4 21 21 A R T 3 S+ 0 0 166 -2,-0.3 -1,-0.1 1,-0.3 243,-0.1 0.877 119.6 53.6 -43.8 -51.0 40.6 -17.0 51.6 22 22 A T T 3 S- 0 0 26 1,-0.1 -1,-0.3 241,-0.1 242,-0.2 0.539 109.0-121.3 -67.0 -16.6 41.3 -20.5 50.3 23 23 A G S < S+ 0 0 70 -3,-2.0 -2,-0.1 240,-0.1 -1,-0.1 0.484 83.2 112.4 82.2 8.4 43.1 -21.6 53.5 24 24 A T - 0 0 38 240,-0.0 -5,-0.1 186,-0.0 186,-0.1 0.878 69.5-132.0 -83.0 -41.8 46.3 -22.4 51.6 25 25 A G - 0 0 14 185,-0.1 185,-2.7 184,-0.1 186,-0.3 0.271 23.4-158.3 96.3 137.9 48.8 -19.7 52.7 26 26 A T E -AB 18 209A 9 -8,-2.5 -8,-2.6 183,-0.3 2,-0.5 -0.892 24.5-119.7-144.1 170.8 50.9 -17.6 50.4 27 27 A L E -AB 17 208A 29 181,-1.8 181,-2.0 -2,-0.3 2,-0.4 -0.982 48.7-165.9-110.0 125.0 54.0 -15.5 50.2 28 28 A S E -AB 16 207A 11 -12,-2.7 -12,-1.8 -2,-0.5 2,-0.3 -0.919 28.4-178.3-130.8 142.7 52.9 -12.0 49.1 29 29 A I E - B 0 206A 15 177,-2.2 177,-2.4 -2,-0.4 2,-0.5 -0.928 22.5-138.7-125.4 154.8 54.0 -8.7 47.8 30 30 A F E + B 0 205A 164 -2,-0.3 175,-0.2 1,-0.2 174,-0.1 -0.976 69.4 14.8-115.5 121.5 51.8 -5.6 47.2 31 31 A G E + 0 0 39 173,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.778 62.1 165.0 83.3 106.5 52.2 -3.5 44.1 32 32 A H E - B 0 203A 38 171,-1.3 171,-3.1 -3,-0.1 2,-0.4 -0.997 14.3-165.1-151.4 143.1 54.2 -4.6 41.1 33 33 A Q E + B 0 202A 105 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.999 10.0 171.1-136.2 135.6 54.5 -3.3 37.6 34 34 A M E - B 0 201A 12 167,-2.2 167,-2.7 -2,-0.4 2,-0.4 -0.945 16.5-147.7-139.7 155.6 56.0 -4.9 34.5 35 35 A R E - B 0 200A 125 -2,-0.3 2,-0.5 165,-0.3 165,-0.2 -0.984 5.9-165.5-132.3 136.6 55.9 -4.0 30.8 36 36 A F E - B 0 199A 7 163,-3.2 163,-2.6 -2,-0.4 2,-0.7 -0.980 14.0-148.0-121.7 117.3 55.9 -6.0 27.6 37 37 A N E > - B 0 198A 54 -2,-0.5 3,-1.5 161,-0.2 4,-0.3 -0.776 13.3-152.1 -82.0 119.6 56.7 -4.4 24.3 38 38 A L G > S+ 0 0 7 159,-2.9 3,-0.8 -2,-0.7 -1,-0.2 0.622 87.2 69.7 -70.0 -13.1 54.5 -6.5 22.0 39 39 A Q G 3 S+ 0 0 100 158,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.572 91.4 61.5 -77.8 -12.7 56.8 -5.9 19.0 40 40 A D G < S- 0 0 111 -3,-1.5 -1,-0.2 1,-0.4 2,-0.2 0.607 122.9 -63.2 -87.0 -22.8 59.5 -8.0 20.6 41 41 A G < - 0 0 7 -3,-0.8 -1,-0.4 -4,-0.3 188,-0.2 -0.764 61.2 -63.3 152.2 166.2 57.3 -11.2 20.7 42 42 A F - 0 0 1 186,-2.3 2,-2.1 -2,-0.2 137,-0.1 -0.765 51.9-128.0 -80.7 120.6 54.1 -12.7 22.0 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 139,-0.1 -0.480 53.7 145.8 -78.3 75.7 54.6 -12.8 25.8 44 44 A L - 0 0 0 -2,-2.1 132,-0.1 184,-0.1 -2,-0.0 -0.954 56.6-106.8-108.4 123.2 53.8 -16.5 26.3 45 45 A V - 0 0 0 -2,-0.5 5,-0.4 130,-0.2 134,-0.0 -0.337 33.1-176.8 -54.0 134.0 55.9 -18.2 29.1 46 46 A T S S+ 0 0 0 179,-0.2 209,-2.7 3,-0.1 -1,-0.1 0.570 70.3 76.4-106.0 -20.4 58.5 -20.5 27.8 47 47 A T S S+ 0 0 0 207,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.543 111.6 21.3 -77.2 -2.4 59.9 -21.9 31.1 48 48 A K S S- 0 0 15 207,-0.1 2,-0.4 209,-0.0 209,-0.3 -0.962 96.2-101.9-153.9 144.4 56.8 -24.1 31.3 49 49 A R - 0 0 142 -2,-0.3 2,-0.3 206,-0.2 209,-0.2 -0.667 38.0-150.1 -72.1 123.5 54.4 -25.2 28.5 50 50 A C - 0 0 6 -5,-0.4 2,-1.3 -2,-0.4 3,-0.1 -0.765 17.1-119.9 -97.4 139.4 51.2 -23.1 28.5 51 51 A H >> - 0 0 86 -2,-0.3 4,-1.3 1,-0.2 3,-0.8 -0.683 31.0-178.5 -79.4 87.8 47.9 -24.5 27.4 52 52 A L H 3> S+ 0 0 33 -2,-1.3 4,-2.5 1,-0.3 5,-0.2 0.783 77.0 63.8 -58.1 -39.5 47.0 -22.1 24.5 53 53 A R H 3> S+ 0 0 81 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.886 106.4 45.9 -52.3 -44.1 43.7 -23.7 23.7 54 54 A S H <> S+ 0 0 5 -3,-0.8 4,-1.7 2,-0.2 -2,-0.2 0.893 113.0 48.8 -66.8 -43.1 42.5 -22.7 27.3 55 55 A I H X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.914 112.8 47.0 -61.9 -50.4 43.8 -19.1 27.0 56 56 A I H X S+ 0 0 7 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.937 114.3 44.6 -60.2 -54.3 42.3 -18.4 23.6 57 57 A H H X S+ 0 0 6 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.776 108.2 57.2 -62.8 -35.4 38.8 -19.8 24.3 58 58 A E H X S+ 0 0 9 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.947 110.5 46.5 -63.7 -43.8 38.6 -18.1 27.7 59 59 A L H X S+ 0 0 3 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.916 112.4 47.3 -61.5 -47.1 39.1 -14.8 25.8 60 60 A L H X S+ 0 0 15 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.833 110.8 54.5 -61.9 -35.3 36.6 -15.6 23.1 61 61 A W H >X>S+ 0 0 1 -4,-2.2 5,-1.5 2,-0.2 4,-0.8 0.912 106.9 49.6 -64.8 -47.2 34.2 -16.5 25.8 62 62 A F H ><5S+ 0 0 1 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.929 109.0 53.9 -57.5 -49.2 34.7 -13.1 27.6 63 63 A L H 3<5S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.705 102.5 55.9 -63.8 -25.1 34.0 -11.3 24.2 64 64 A Q H <<5S- 0 0 97 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.636 112.6-118.3 -79.0 -17.3 30.7 -13.1 23.6 65 65 A G T <<5 + 0 0 24 -3,-1.2 2,-0.2 -4,-0.8 -3,-0.2 0.700 62.2 153.2 86.1 24.3 29.4 -11.8 27.1 66 66 A D < + 0 0 41 -5,-1.5 29,-0.5 1,-0.1 -1,-0.3 -0.628 29.9 171.6 -91.1 143.8 29.0 -15.4 28.3 67 67 A T + 0 0 26 -2,-0.2 23,-1.4 28,-0.1 2,-0.4 0.243 54.6 96.2-132.0 7.8 29.2 -16.5 31.9 68 68 A N B > S-F 89 0B 42 21,-0.2 3,-0.6 22,-0.1 4,-0.3 -0.843 70.7-139.4-102.5 133.1 28.1 -20.1 31.5 69 69 A I T 3> S+ 0 0 11 19,-2.5 4,-2.2 -2,-0.4 3,-0.4 0.422 80.3 98.0 -76.4 0.6 30.9 -22.6 31.3 70 70 A A H 3> S+ 0 0 42 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.888 79.7 50.1 -54.1 -51.6 29.1 -24.5 28.6 71 71 A Y H <> S+ 0 0 35 -3,-0.6 4,-0.9 1,-0.2 -1,-0.2 0.837 111.4 51.7 -57.6 -36.2 30.9 -23.0 25.6 72 72 A L H >4>S+ 0 0 1 -3,-0.4 5,-1.8 -4,-0.3 3,-0.7 0.941 110.5 47.3 -64.2 -51.7 34.1 -23.8 27.5 73 73 A H H ><5S+ 0 0 75 -4,-2.2 3,-2.2 1,-0.3 -2,-0.2 0.892 104.7 58.8 -58.1 -45.2 33.1 -27.4 27.9 74 74 A E H 3<5S+ 0 0 148 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.840 113.2 42.6 -51.7 -34.4 32.1 -27.7 24.3 75 75 A N T <<5S- 0 0 39 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.195 118.1-108.4 -99.9 10.6 35.7 -26.8 23.6 76 76 A N T < 5S+ 0 0 119 -3,-2.2 2,-0.5 1,-0.2 -3,-0.2 0.826 72.3 137.6 59.3 43.4 37.4 -29.0 26.3 77 77 A V < + 0 0 0 -5,-1.8 -1,-0.2 -8,-0.2 -2,-0.2 -0.986 20.5 169.1-115.8 119.0 38.4 -26.1 28.5 78 78 A T > + 0 0 81 -2,-0.5 3,-1.2 1,-0.1 4,-0.2 0.219 38.9 110.3-120.3 20.8 37.8 -27.0 32.2 79 79 A I T 3 S+ 0 0 14 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.560 80.1 48.9 -70.6 -16.7 39.6 -24.2 34.1 80 80 A W T >> S+ 0 0 3 -3,-0.2 3,-1.2 1,-0.1 4,-0.7 0.248 81.4 103.6-104.6 3.2 36.4 -22.5 35.5 81 81 A D G X4 + 0 0 62 -3,-1.2 3,-0.7 1,-0.2 -1,-0.1 0.799 69.7 59.4 -55.1 -46.4 34.8 -25.8 36.7 82 82 A E G 34 S+ 0 0 89 1,-0.2 -1,-0.2 -4,-0.2 -2,-0.1 0.579 110.4 41.5 -63.3 -16.8 35.4 -25.4 40.4 83 83 A W G <4 S+ 0 0 27 -3,-1.2 -1,-0.2 5,-0.1 -2,-0.2 0.496 88.0 105.3-106.7 -14.8 33.5 -22.2 40.7 84 84 A A << - 0 0 21 -4,-0.7 6,-0.2 -3,-0.7 -16,-0.1 -0.363 65.8-124.0 -72.9 149.4 30.4 -22.8 38.5 85 85 A D > - 0 0 66 4,-2.9 3,-1.4 -2,-0.1 -1,-0.1 0.042 44.7 -76.3 -75.7-169.8 27.0 -23.5 40.1 86 86 A E T 3 S+ 0 0 188 1,-0.3 -2,-0.1 2,-0.1 -1,-0.1 0.828 135.7 45.8 -61.1 -35.3 24.8 -26.6 39.4 87 87 A N T 3 S- 0 0 121 2,-0.1 -1,-0.3 -19,-0.0 -3,-0.0 0.378 124.0-100.7 -91.5 -0.6 23.8 -25.2 36.1 88 88 A G S < S+ 0 0 11 -3,-1.4 -19,-2.5 1,-0.3 2,-0.3 0.600 76.1 145.6 86.4 17.0 27.4 -24.2 35.0 89 89 A D B -F 68 0B 58 -21,-0.2 -4,-2.9 1,-0.1 -1,-0.3 -0.686 34.6-177.9 -91.9 142.2 26.8 -20.5 36.0 90 90 A L - 0 0 4 -23,-1.4 52,-2.8 1,-0.4 53,-0.3 0.376 45.0-120.3-110.8 -9.8 29.4 -18.2 37.4 91 91 A G - 0 0 23 50,-0.2 2,-2.9 -24,-0.2 -1,-0.4 -0.332 64.8 -27.8 89.0-174.8 27.1 -15.2 37.9 92 92 A P S S+ 0 0 7 0, 0.0 49,-0.2 0, 0.0 5,-0.1 -0.291 89.0 149.3 -76.2 57.4 27.8 -11.8 36.2 93 93 A V >> - 0 0 2 -2,-2.9 3,-1.4 47,-0.1 4,-1.0 0.084 63.4 -41.4 -74.3-170.4 31.5 -12.2 35.9 94 94 A Y H >> S+ 0 0 5 1,-0.3 4,-2.7 2,-0.2 3,-0.5 0.723 130.6 50.7 -21.2 -70.8 33.8 -10.8 33.2 95 95 A G H 3> S+ 0 0 0 -29,-0.5 4,-2.3 1,-0.3 -1,-0.3 0.850 110.2 50.7 -48.4 -44.7 31.8 -11.3 30.0 96 96 A K H <> S+ 0 0 48 -3,-1.4 4,-2.7 2,-0.2 -1,-0.3 0.854 113.1 43.9 -65.8 -39.1 28.6 -9.8 31.4 97 97 A Q H - 0 0 16 4,-2.2 3,-1.9 -2,-0.3 0, 0.0 -0.599 23.1-113.5-101.6 158.2 22.7 0.5 34.8 104 104 A P T 3 S+ 0 0 135 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.948 120.1 54.5 -53.3 -49.9 20.7 1.9 37.7 105 105 A D T 3 S- 0 0 109 1,-0.1 0, 0.0 -3,-0.0 0, 0.0 0.130 126.6 -99.4 -73.2 18.4 18.2 3.1 35.1 106 106 A G S < S+ 0 0 62 -3,-1.9 2,-0.2 1,-0.2 -1,-0.1 0.679 80.1 127.6 71.5 25.9 17.8 -0.4 33.6 107 107 A R - 0 0 132 -6,-0.0 -4,-2.2 2,-0.0 2,-0.4 -0.506 51.5-130.9-104.2 170.2 20.1 -0.1 30.6 108 108 A H E -G 102 0C 123 -6,-0.2 2,-0.5 -2,-0.2 -7,-0.0 -0.998 14.5-154.7-129.2 126.8 23.0 -2.2 29.4 109 109 A I E -G 101 0C 56 -8,-2.5 -8,-2.6 -2,-0.4 2,-0.9 -0.877 6.1-155.4-107.5 128.0 26.4 -0.9 28.4 110 110 A D > - 0 0 33 -2,-0.5 4,-1.9 -10,-0.2 -11,-0.2 -0.889 12.5-176.8 -99.1 99.6 28.6 -2.7 26.0 111 111 A Q H > S+ 0 0 25 -13,-1.7 4,-2.2 -2,-0.9 -12,-0.2 0.721 78.2 60.5 -74.1 -28.3 32.0 -1.3 27.0 112 112 A I H > S+ 0 0 2 -14,-1.1 4,-1.6 2,-0.2 -1,-0.2 0.886 108.9 40.9 -65.8 -44.5 33.8 -3.2 24.3 113 113 A T H > S+ 0 0 54 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.898 112.6 56.2 -70.9 -44.8 31.9 -1.4 21.5 114 114 A T H X S+ 0 0 59 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.942 107.7 49.7 -54.9 -47.3 32.2 1.8 23.4 115 115 A V H X S+ 0 0 1 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.870 108.5 51.7 -56.6 -43.6 36.0 1.3 23.3 116 116 A L H X S+ 0 0 22 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.933 109.2 50.9 -60.3 -46.5 36.0 0.6 19.6 117 117 A N H X S+ 0 0 91 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.892 112.5 45.9 -59.2 -43.1 34.1 3.8 19.1 118 118 A Q H X S+ 0 0 42 -4,-2.1 4,-3.2 2,-0.2 7,-0.2 0.888 111.9 50.3 -70.1 -41.7 36.7 5.8 21.2 119 119 A L H < S+ 0 0 9 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.843 116.4 42.5 -64.9 -35.5 39.7 4.2 19.5 120 120 A K H < S+ 0 0 106 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.821 130.4 24.0 -79.0 -29.9 38.2 5.0 16.0 121 121 A N H < S+ 0 0 131 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.610 134.1 21.6-113.1 -19.2 37.0 8.6 16.9 122 122 A D >< + 0 0 90 -4,-3.2 3,-1.7 -5,-0.2 -2,-0.1 -0.334 59.5 164.7-151.8 64.9 39.0 9.9 19.8 123 123 A P T 3 S+ 0 0 46 0, 0.0 31,-0.7 0, 0.0 5,-0.1 0.611 75.8 58.7 -57.7 -21.6 42.4 8.1 20.1 124 124 A D T 3 S+ 0 0 135 29,-0.1 -5,-0.1 -6,-0.1 2,-0.0 0.355 76.8 126.6 -88.4 0.3 43.9 10.6 22.4 125 125 A S < - 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