==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-JUN-12 4FOG . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.C.M.REDDY,J.B.BRUNING,W.HARSHBARGER,J.C.SACCHETTINI,TB STR . 1046 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38457.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 744 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 163 15.6 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 . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.5 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 . 1 0.1 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 . 109 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 253 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 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 2 2 0 4 4 0 0 4 7 1 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 5 7 7 2 0 1 3 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 . 6 0 1 0 2 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 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 0 124 0, 0.0 35,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -31.6 13.4 -9.7 6.4 2 2 A T > + 0 0 26 1,-0.1 4,-2.3 2,-0.1 5,-0.2 -0.348 360.0 159.2-141.0 59.6 11.0 -7.1 7.6 3 3 A P H > S+ 0 0 28 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.866 78.7 49.0 -48.6 -49.5 10.2 -7.7 11.4 4 4 A Y H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 3,-0.2 0.938 110.3 49.3 -59.4 -50.8 9.1 -4.1 12.0 5 5 A E H > S+ 0 0 17 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.901 109.0 52.6 -59.4 -43.3 6.7 -4.0 9.0 6 6 A D H X S+ 0 0 92 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.870 111.1 47.6 -58.9 -39.1 5.1 -7.3 9.9 7 7 A L H X S+ 0 0 14 -4,-1.7 4,-1.3 -5,-0.2 -1,-0.2 0.848 109.0 53.6 -72.6 -34.8 4.4 -6.0 13.4 8 8 A L H X S+ 0 0 1 -4,-2.2 4,-1.7 2,-0.2 3,-0.5 0.967 111.9 44.9 -64.5 -51.3 3.0 -2.7 12.1 9 9 A R H >X S+ 0 0 115 -4,-2.6 4,-2.1 1,-0.2 3,-1.5 0.976 110.0 54.0 -50.4 -63.7 0.6 -4.5 9.9 10 10 A F H 3X S+ 0 0 92 -4,-2.3 4,-1.7 1,-0.3 5,-0.3 0.716 111.2 46.9 -48.8 -27.9 -0.5 -7.0 12.6 11 11 A V H 3X S+ 0 0 0 -4,-1.3 4,-0.6 -3,-0.5 -1,-0.3 0.766 109.8 52.7 -87.0 -27.3 -1.3 -4.1 14.9 12 12 A L H << S+ 0 0 52 -4,-1.7 -2,-0.2 -3,-1.5 -1,-0.2 0.839 121.3 32.9 -69.8 -33.0 -3.2 -2.2 12.2 13 13 A E H < S+ 0 0 134 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.813 133.1 24.4 -96.8 -36.0 -5.3 -5.3 11.6 14 14 A T H < S+ 0 0 79 -4,-1.7 -3,-0.2 -5,-0.3 -2,-0.1 0.620 90.9 121.9-105.1 -21.1 -5.6 -7.0 15.0 15 15 A G < - 0 0 8 -4,-0.6 14,-0.2 -5,-0.3 192,-0.1 -0.026 58.8-127.6 -53.2 146.4 -5.1 -4.1 17.3 16 16 A T E -A 28 0A 31 12,-2.5 12,-2.5 1,-0.1 -1,-0.1 -0.769 25.2-108.4 -99.4 139.0 -7.7 -3.1 19.8 17 17 A P E +A 27 0A 81 0, 0.0 2,-0.2 0, 0.0 10,-0.2 -0.246 49.7 157.1 -60.6 155.0 -9.1 0.4 20.0 18 18 A K E -A 26 0A 22 8,-1.0 8,-1.9 921,-0.1 2,-0.2 -0.843 36.6-125.5 178.1 137.8 -8.1 2.5 23.0 19 19 A S - 0 0 71 -2,-0.2 6,-0.1 6,-0.2 2,-0.1 -0.583 25.8-171.7 -89.6 155.6 -7.7 6.0 24.3 20 20 A D - 0 0 24 4,-0.4 3,-0.2 -2,-0.2 2,-0.1 -0.129 33.4 -77.9-119.3-139.6 -4.4 7.3 25.7 21 21 A R S S+ 0 0 83 1,-0.5 2,-0.1 -2,-0.1 3,-0.0 -0.468 107.2 2.0-177.4 98.5 -3.5 10.5 27.5 22 22 A T S S+ 0 0 94 -2,-0.1 -1,-0.5 1,-0.0 2,-0.3 0.592 115.0 42.2-106.2 168.1 -3.1 12.7 25.7 23 23 A G S S- 0 0 62 -3,-0.2 2,-0.1 -2,-0.1 -3,-0.0 -0.994 77.1 -63.8 150.9-152.5 -3.8 12.1 22.0 24 24 A T S S- 0 0 43 -2,-0.3 2,-0.8 -5,-0.1 -4,-0.4 -0.292 71.9 -38.2-118.7-159.3 -6.3 10.3 19.8 25 25 A G - 0 0 42 -6,-0.1 2,-0.2 -2,-0.1 -6,-0.2 -0.562 56.0-171.1 -75.6 105.3 -7.5 6.8 19.1 26 26 A T E -A 18 0A 1 -8,-1.9 -8,-1.0 -2,-0.8 2,-0.5 -0.636 19.9-139.5 -88.2 149.3 -4.7 4.2 19.1 27 27 A R E -AB 17 208A 107 181,-1.5 181,-2.1 -2,-0.2 2,-0.4 -0.947 38.8-168.8-100.9 134.0 -5.1 0.6 17.9 28 28 A S E -AB 16 207A 1 -12,-2.5 -12,-2.5 -2,-0.5 2,-0.3 -0.951 30.0-179.8-141.5 142.6 -3.1 -1.4 20.4 29 29 A L E - B 0 206A 23 177,-2.4 177,-3.6 -2,-0.4 2,-0.4 -0.932 24.1-133.2-129.2 160.1 -1.6 -4.8 21.3 30 30 A F E S+ B 0 205A 8 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.896 73.0 11.5-116.7 141.3 0.3 -5.8 24.4 31 31 A G S S+ 0 0 0 173,-1.6 2,-0.3 -2,-0.4 -1,-0.2 0.946 73.6 167.3 67.8 59.1 3.6 -7.8 24.6 32 32 A Q - 0 0 28 171,-0.4 171,-3.5 172,-0.4 2,-0.4 -0.811 18.5-154.3-109.8 150.8 4.9 -7.9 21.1 33 33 A Q E -C 202 0A 49 -2,-0.3 2,-0.3 169,-0.2 169,-0.2 -0.977 8.5-171.8-131.2 125.3 8.4 -9.0 19.9 34 34 A M E -C 201 0A 6 167,-2.3 167,-2.8 -2,-0.4 2,-0.4 -0.891 12.4-155.2-109.5 152.3 10.5 -8.2 16.9 35 35 A R E -C 200 0A 73 -2,-0.3 2,-0.4 165,-0.2 165,-0.2 -0.979 9.3-174.4-134.9 122.8 13.8 -9.9 16.0 36 36 A Y E -C 199 0A 10 163,-2.9 163,-2.9 -2,-0.4 2,-1.0 -0.958 21.3-145.1-120.9 135.7 16.7 -8.7 14.0 37 37 A D E >> -C 198 0A 84 -2,-0.4 3,-1.8 161,-0.2 4,-0.6 -0.810 15.9-164.9 -91.5 100.7 19.9 -10.4 12.9 38 38 A L G >4 S+ 0 0 5 159,-1.9 3,-0.6 -2,-1.0 -1,-0.2 0.742 83.8 62.4 -62.7 -25.2 22.4 -7.6 13.1 39 39 A S G 34 S+ 0 0 69 158,-0.6 -1,-0.3 1,-0.2 3,-0.1 0.737 97.9 60.3 -68.6 -22.0 25.0 -9.5 11.0 40 40 A A G <4 S- 0 0 78 -3,-1.8 -1,-0.2 1,-0.3 2,-0.2 0.732 125.3 -52.4 -80.9 -21.5 22.5 -9.5 8.2 41 41 A G << - 0 0 17 -3,-0.6 -1,-0.3 -4,-0.6 188,-0.2 -0.701 61.2 -74.9 156.6 153.8 22.3 -5.7 8.0 42 42 A F - 0 0 3 186,-2.2 2,-2.3 -2,-0.2 137,-0.1 -0.553 44.7-129.0 -73.2 125.7 21.8 -2.5 9.9 43 43 A P + 0 0 1 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.293 55.8 140.0 -79.7 58.7 18.0 -2.1 10.7 44 44 A L - 0 0 1 -2,-2.3 132,-0.1 184,-0.1 -2,-0.0 -0.905 62.8-110.2 -96.3 115.1 17.5 1.4 9.5 45 45 A L - 0 0 4 -2,-0.7 5,-0.5 130,-0.2 3,-0.2 -0.072 29.2-168.0 -57.9 143.1 14.1 1.2 7.8 46 46 A T S S+ 0 0 4 179,-0.2 208,-3.7 1,-0.1 -1,-0.1 0.508 76.8 76.4-105.1 -10.1 14.0 1.4 4.0 47 47 A T S S+ 0 0 1 1,-0.2 2,-0.3 206,-0.2 -1,-0.1 0.412 112.9 12.8 -83.7 2.8 10.2 1.8 3.6 48 48 A K S S- 0 0 18 -3,-0.2 2,-0.5 206,-0.1 208,-0.3 -0.871 91.9 -99.0-173.2 141.1 10.5 5.4 4.8 49 49 A K - 0 0 123 205,-0.3 2,-0.4 -2,-0.3 208,-0.3 -0.580 39.7-156.0 -73.8 119.7 13.5 7.7 5.2 50 50 A V - 0 0 10 -2,-0.5 2,-2.2 -5,-0.5 3,-0.2 -0.800 22.0-117.9 -97.5 139.0 14.5 7.8 8.9 51 51 A H >> + 0 0 96 -2,-0.4 4,-1.5 1,-0.2 3,-0.9 -0.422 38.6 172.9 -78.8 76.6 16.3 10.7 10.3 52 52 A F H 3> S+ 0 0 25 -2,-2.2 4,-2.8 1,-0.3 5,-0.3 0.830 70.6 65.5 -55.0 -38.0 19.5 8.9 11.4 53 53 A K H 3> S+ 0 0 74 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.922 104.7 46.0 -50.5 -47.1 21.3 12.1 12.3 54 54 A S H <> S+ 0 0 7 -3,-0.9 4,-2.0 1,-0.2 -1,-0.2 0.897 111.2 53.1 -62.3 -41.1 18.8 12.7 15.1 55 55 A V H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.946 112.2 43.6 -58.9 -50.2 19.1 9.1 16.2 56 56 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.957 113.2 48.5 -63.2 -53.8 22.9 9.2 16.5 57 57 A Y H X S+ 0 0 19 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.862 110.6 54.1 -58.2 -35.7 23.2 12.5 18.3 58 58 A E H X S+ 0 0 6 -4,-2.0 4,-2.8 -5,-0.2 -1,-0.2 0.932 109.0 46.4 -64.1 -47.4 20.5 11.4 20.7 59 59 A L H X S+ 0 0 1 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.939 111.9 50.9 -60.8 -44.9 22.3 8.2 21.7 60 60 A L H X S+ 0 0 14 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.879 109.8 52.4 -60.1 -34.5 25.6 10.2 22.1 61 61 A W H <>S+ 0 0 0 -4,-2.0 5,-1.6 -5,-0.3 4,-0.5 0.942 108.7 48.7 -61.9 -50.2 23.6 12.5 24.2 62 62 A F H ><5S+ 0 0 1 -4,-2.8 3,-1.5 1,-0.2 -2,-0.2 0.917 110.9 51.0 -53.7 -48.1 22.4 9.6 26.3 63 63 A L H 3<5S+ 0 0 4 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.741 101.4 61.5 -66.1 -25.7 26.0 8.3 26.7 64 64 A R T 3<5S- 0 0 132 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.609 109.8-124.7 -73.5 -11.8 27.2 11.8 27.8 65 65 A G T < 5 + 0 0 22 -3,-1.5 2,-0.3 -4,-0.5 -3,-0.2 0.805 52.6 168.6 72.4 30.7 24.8 11.3 30.8 66 66 A D < + 0 0 36 -5,-1.6 29,-0.3 1,-0.1 30,-0.3 -0.586 30.4 178.1 -90.6 135.8 23.2 14.6 29.7 67 67 A S + 0 0 20 -2,-0.3 23,-0.8 28,-0.1 2,-0.2 0.641 63.5 74.2-106.5 -23.6 20.0 15.9 31.2 68 68 A N B S-G 89 0B 47 21,-0.2 4,-0.3 22,-0.1 3,-0.2 -0.617 73.3-136.9 -95.9 154.2 19.8 19.2 29.3 69 69 A I S > S+ 0 0 11 19,-1.5 4,-1.9 -2,-0.2 5,-0.1 0.274 81.3 97.3 -93.0 11.7 18.9 19.7 25.7 70 70 A G H >> S+ 0 0 22 2,-0.2 4,-2.6 1,-0.2 3,-0.7 0.987 83.2 44.7 -61.7 -63.3 21.6 22.2 25.2 71 71 A W H 3> S+ 0 0 37 1,-0.3 4,-0.7 -3,-0.2 -1,-0.2 0.805 113.1 56.2 -52.9 -30.1 24.3 19.9 23.7 72 72 A L H 34>S+ 0 0 2 -4,-0.3 5,-2.2 2,-0.2 3,-0.4 0.878 107.2 46.2 -69.7 -40.0 21.4 18.6 21.6 73 73 A H H X<5S+ 0 0 75 -4,-1.9 3,-3.4 -3,-0.7 -2,-0.2 0.905 99.7 68.8 -67.6 -42.6 20.5 22.0 20.1 74 74 A E H 3<5S+ 0 0 147 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.820 106.7 41.3 -42.3 -35.1 24.2 22.7 19.5 75 75 A H T 3<5S- 0 0 53 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.196 123.4-103.6-105.2 16.8 23.9 20.0 16.8 76 76 A G T < 5S+ 0 0 53 -3,-3.4 2,-0.4 1,-0.2 -3,-0.2 0.800 72.1 141.8 72.8 31.7 20.5 21.0 15.5 77 77 A V < + 0 0 1 -5,-2.2 -1,-0.2 -8,-0.1 -2,-0.1 -0.909 16.6 164.3-109.3 132.6 18.4 18.3 17.1 78 78 A T > + 0 0 80 -2,-0.4 3,-1.5 1,-0.1 4,-0.3 0.278 37.5 113.5-132.7 9.2 15.0 19.2 18.5 79 79 A I T 3 S+ 0 0 18 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.708 87.0 45.5 -61.7 -20.2 13.1 16.0 19.1 80 80 A W T > S+ 0 0 3 1,-0.1 3,-1.8 -11,-0.1 4,-0.4 0.526 82.5 98.8 -99.2 -6.6 13.2 16.7 22.8 81 81 A D G X S+ 0 0 62 -3,-1.5 3,-1.0 1,-0.3 -1,-0.1 0.767 70.9 68.2 -49.4 -32.9 12.2 20.4 22.7 82 82 A E G 3 S+ 0 0 162 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.497 108.0 33.2 -79.1 -2.0 8.5 19.7 23.6 83 83 A W G < S+ 0 0 97 -3,-1.8 2,-0.4 2,-0.1 -1,-0.3 0.292 91.5 112.7-128.6 4.8 9.1 18.5 27.1 84 84 A A < - 0 0 24 -3,-1.0 6,-0.2 -4,-0.4 5,-0.1 -0.665 64.2-122.2 -91.1 135.4 12.1 20.7 28.1 85 85 A S > - 0 0 60 4,-2.5 3,-2.4 -2,-0.4 -1,-0.1 -0.009 38.8 -89.6 -64.1 172.9 11.7 23.4 30.8 86 86 A D T 3 S+ 0 0 122 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.854 136.5 49.2 -51.0 -34.2 12.5 27.1 30.2 87 87 A T T 3 S- 0 0 85 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.576 121.3-112.7 -83.0 -10.1 16.0 26.1 31.3 88 88 A G < + 0 0 8 -3,-2.4 -19,-1.5 1,-0.3 2,-0.2 0.531 67.7 147.6 87.9 8.0 16.0 23.1 28.9 89 89 A E B +G 68 0B 88 -21,-0.2 -4,-2.5 1,-0.1 -1,-0.3 -0.489 28.3 177.9 -79.2 146.6 16.0 20.6 31.8 90 90 A L - 0 0 4 -23,-0.8 52,-3.0 1,-0.4 53,-0.4 0.433 43.0-117.8-123.4 -9.8 14.2 17.3 31.4 91 91 A G - 0 0 18 50,-0.2 2,-1.8 -24,-0.2 -1,-0.4 -0.512 61.2 -31.3 95.2-170.1 15.0 15.7 34.8 92 92 A P S S+ 0 0 18 0, 0.0 49,-0.1 0, 0.0 48,-0.1 -0.502 87.1 154.7 -86.8 69.9 17.0 12.5 35.5 93 93 A I >> - 0 0 2 -2,-1.8 3,-1.7 3,-0.1 4,-1.4 -0.113 56.7 -45.4 -91.5-172.1 16.1 10.7 32.3 94 94 A Y H >> S+ 0 0 11 1,-0.3 4,-2.8 2,-0.2 3,-0.6 0.663 133.8 42.7 -16.0 -78.1 17.8 8.0 30.3 95 95 A G H 3> S+ 0 0 0 -29,-0.3 4,-2.5 1,-0.3 5,-0.3 0.840 113.4 54.2 -48.9 -41.7 21.4 9.3 30.2 96 96 A V H <> S+ 0 0 21 -3,-1.7 4,-1.9 -30,-0.3 -1,-0.3 0.901 112.9 41.1 -61.8 -44.1 21.2 10.2 33.8 97 97 A Q H - 0 0 8 4,-2.1 3,-1.3 -2,-1.3 818,-0.1 -0.255 31.9-110.4 -64.5 161.0 22.6 4.7 44.8 104 104 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 817,-0.1 0.503 115.9 68.0 -69.4 -9.0 21.7 5.0 48.5 105 105 A S T 3 S- 0 0 91 2,-0.2 3,-0.1 815,-0.1 -2,-0.0 0.539 119.3-109.5 -82.2 -6.7 25.5 5.1 49.4 106 106 A G S < S+ 0 0 56 -3,-1.3 -3,-0.0 1,-0.4 -1,-0.0 0.166 82.0 130.7 90.9 -15.1 25.7 8.5 47.7 107 107 A E - 0 0 108 -5,-0.1 -4,-2.1 813,-0.1 2,-0.5 -0.299 55.9-135.5 -64.6 151.3 27.6 6.7 44.9 108 108 A H E -H 102 0C 117 -6,-0.2 2,-0.6 -3,-0.1 -7,-0.1 -0.966 17.4-143.3-110.8 126.6 26.6 7.1 41.3 109 109 A I E -H 101 0C 33 -8,-2.5 -8,-2.2 -2,-0.5 2,-0.9 -0.803 4.4-153.8-100.2 121.4 26.5 4.0 39.3 110 110 A D > - 0 0 35 -2,-0.6 4,-1.8 -10,-0.2 -11,-0.2 -0.826 13.7-177.4 -87.9 101.1 27.7 4.0 35.7 111 111 A Q H > S+ 0 0 8 -13,-2.4 4,-2.5 -2,-0.9 5,-0.2 0.824 77.8 57.2 -72.6 -33.7 25.7 1.1 34.2 112 112 A I H > S+ 0 0 1 -14,-1.1 4,-2.6 2,-0.2 5,-0.2 0.957 109.7 43.5 -62.8 -52.6 27.2 1.4 30.8 113 113 A S H > S+ 0 0 47 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.925 114.5 51.2 -56.5 -45.9 30.8 1.0 32.1 114 114 A A H X S+ 0 0 49 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.889 111.0 47.8 -61.2 -39.2 29.6 -1.9 34.4 115 115 A A H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.947 112.5 48.2 -66.7 -48.0 27.9 -3.7 31.5 116 116 A L H X S+ 0 0 12 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.878 109.4 53.5 -60.9 -40.6 30.9 -3.3 29.2 117 117 A D H X S+ 0 0 86 -4,-2.5 4,-2.6 -5,-0.2 5,-0.4 0.926 108.9 49.8 -58.5 -46.3 33.3 -4.5 32.0 118 118 A L H X S+ 0 0 43 -4,-2.0 4,-3.6 1,-0.2 7,-0.2 0.933 107.2 54.1 -58.3 -48.0 31.1 -7.6 32.4 119 119 A L H < S+ 0 0 2 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.887 113.9 42.7 -53.7 -42.1 31.1 -8.3 28.7 120 120 A R H < S+ 0 0 124 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.884 128.7 24.3 -74.5 -40.9 35.0 -8.2 28.7 121 121 A T H < S+ 0 0 97 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.707 136.4 21.7-100.6 -25.0 35.6 -10.2 31.9 122 122 A D >< + 0 0 78 -4,-3.6 3,-2.3 -5,-0.4 -1,-0.2 -0.451 61.4 168.8-147.3 66.5 32.5 -12.4 32.3 123 123 A P T 3 S+ 0 0 46 0, 0.0 31,-0.6 0, 0.0 -4,-0.1 0.676 78.0 57.7 -56.7 -23.3 30.7 -12.8 28.9 124 124 A D T 3 S+ 0 0 45 -6,-0.1 681,-0.2 29,-0.1 -5,-0.1 0.506 75.8 125.8 -91.0 -7.0 28.4 -15.5 30.3 125 125 A S < - 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