==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-JAN-11 3QJ7 . 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 . 1037 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39815.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 741 71.5 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 15.7 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 . 8 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 103 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 254 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 4 0 0 5 2 1 0 4 4 4 0 0 0 0 0 4 0 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 6 7 4 6 0 0 4 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 . 6 0 1 0 1 3 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 0 114 0, 0.0 3,-0.1 0, 0.0 35,-0.0 0.000 360.0 360.0 360.0 -19.4 52.1 27.9 13.6 2 2 A T > + 0 0 31 2,-0.1 4,-3.2 1,-0.1 5,-0.3 -0.164 360.0 148.0-142.3 52.3 54.2 27.5 10.4 3 3 A P H > S+ 0 0 23 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.881 78.2 47.8 -54.8 -41.9 56.5 24.5 11.0 4 4 A Y H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.937 114.0 44.8 -64.1 -47.9 56.4 23.5 7.4 5 5 A E H > S+ 0 0 11 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.895 111.5 53.4 -68.0 -39.1 57.1 27.0 6.0 6 6 A D H X S+ 0 0 98 -4,-3.2 4,-2.8 2,-0.2 -1,-0.2 0.938 113.0 44.4 -56.3 -49.0 59.9 27.5 8.6 7 7 A L H X S+ 0 0 11 -4,-2.2 4,-2.4 -5,-0.3 5,-0.3 0.937 112.9 51.2 -61.3 -46.3 61.5 24.3 7.4 8 8 A L H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.922 113.0 45.8 -57.8 -45.1 60.9 25.2 3.8 9 9 A R H X S+ 0 0 103 -4,-3.2 4,-2.6 2,-0.2 5,-0.3 0.939 110.0 54.0 -63.5 -47.4 62.5 28.6 4.4 10 10 A F H X S+ 0 0 90 -4,-2.8 4,-2.0 1,-0.2 5,-0.4 0.916 111.8 44.0 -53.7 -48.4 65.5 27.1 6.3 11 11 A V H X S+ 0 0 0 -4,-2.4 4,-2.2 3,-0.2 -1,-0.2 0.885 112.3 54.0 -65.5 -38.9 66.3 24.7 3.5 12 12 A L H < S+ 0 0 18 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.921 119.6 32.3 -58.6 -45.2 65.9 27.5 0.9 13 13 A E H < S+ 0 0 135 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.728 135.4 24.2 -85.2 -22.7 68.3 29.8 2.7 14 14 A T H < S+ 0 0 71 -4,-2.0 -3,-0.2 -5,-0.3 -2,-0.2 0.569 85.1 122.7-127.2 -19.5 70.7 27.2 4.1 15 15 A G < - 0 0 16 -4,-2.2 14,-0.2 -5,-0.4 192,-0.1 -0.014 58.9-122.6 -47.7 151.2 70.5 24.1 2.0 16 16 A T E -A 28 0A 26 12,-2.7 12,-2.1 1,-0.0 -1,-0.1 -0.853 29.3-105.8-101.8 133.9 73.6 22.7 0.4 17 17 A P E +A 27 0A 102 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.363 49.4 172.8 -55.5 135.3 73.7 22.2 -3.4 18 18 A K E -A 26 0A 14 8,-2.4 8,-1.3 656,-0.1 656,-0.0 -0.917 30.7-126.2-156.0 123.1 73.4 18.5 -4.2 19 19 A S - 0 0 74 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.255 33.8-149.2 -64.5 154.8 73.0 16.6 -7.4 20 20 A D > - 0 0 11 4,-0.5 3,-1.8 1,-0.1 624,-0.1 -0.866 27.3-109.5-135.2 159.5 70.1 14.1 -7.5 21 21 A R T 3 S+ 0 0 162 -2,-0.3 -1,-0.1 1,-0.3 623,-0.1 0.854 117.0 54.2 -49.6 -40.1 69.0 10.8 -9.0 22 22 A T T 3 S- 0 0 64 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.501 112.5-116.1 -81.3 -6.6 66.5 12.6 -11.3 23 23 A G S < S+ 0 0 64 -3,-1.8 2,-0.3 1,-0.4 -2,-0.1 0.217 81.6 116.6 89.4 -16.4 69.1 14.9 -12.8 24 24 A T - 0 0 45 -5,-0.1 -4,-0.5 1,-0.1 -1,-0.4 -0.608 68.9-120.8 -76.5 144.1 67.5 18.0 -11.3 25 25 A G - 0 0 19 -2,-0.3 185,-2.9 -6,-0.2 186,-0.3 -0.458 30.3-162.1 -79.7 163.4 69.7 19.8 -8.8 26 26 A T E -AB 18 209A 2 -8,-1.3 -8,-2.4 183,-0.3 2,-0.5 -0.949 22.7-137.3-136.8 158.3 68.6 20.3 -5.2 27 27 A R E +AB 17 208A 64 181,-2.2 181,-2.5 -2,-0.3 2,-0.3 -0.982 44.1 179.8-102.7 133.3 69.3 22.4 -2.2 28 28 A S E -AB 16 207A 0 -12,-2.1 -12,-2.7 -2,-0.5 2,-0.3 -0.976 30.4-169.4-142.6 153.0 69.3 20.0 0.8 29 29 A L E - B 0 206A 22 177,-2.4 177,-2.9 -2,-0.3 2,-0.4 -0.890 23.4-133.4-123.3 161.6 69.6 19.6 4.5 30 30 A F E S+ B 0 205A 6 -2,-0.3 175,-0.2 175,-0.2 174,-0.2 -0.953 74.5 13.7-121.6 135.4 69.8 16.3 6.5 31 31 A G S S+ 0 0 0 173,-1.7 2,-0.2 172,-0.5 173,-0.2 0.916 76.6 165.0 77.7 48.2 68.0 15.3 9.6 32 32 A Q - 0 0 23 172,-0.5 171,-3.0 171,-0.4 2,-0.4 -0.649 19.5-153.4-103.1 158.6 65.3 18.0 9.9 33 33 A Q E -C 202 0A 50 -2,-0.2 2,-0.4 169,-0.2 169,-0.2 -0.984 11.2-170.9-136.8 133.6 62.2 18.0 12.1 34 34 A M E -C 201 0A 5 167,-2.8 167,-3.2 -2,-0.4 2,-0.4 -0.966 11.6-161.7-116.6 143.3 58.7 19.6 12.0 35 35 A R E -C 200 0A 68 -2,-0.4 2,-0.4 165,-0.2 165,-0.2 -0.986 6.6-175.1-130.8 126.6 56.3 19.5 15.0 36 36 A Y E -C 199 0A 10 163,-2.6 163,-2.7 -2,-0.4 2,-0.9 -0.974 22.8-142.2-120.3 133.9 52.5 20.1 14.9 37 37 A D E > -C 198 0A 83 -2,-0.4 3,-1.8 161,-0.2 4,-0.5 -0.835 16.1-163.1 -88.8 107.4 50.0 20.2 17.8 38 38 A L G > S+ 0 0 5 159,-2.4 3,-1.0 -2,-0.9 -1,-0.2 0.788 84.1 67.2 -67.6 -24.7 47.1 18.5 16.1 39 39 A S G 3 S+ 0 0 62 158,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.707 97.6 55.1 -65.2 -19.2 44.8 19.8 18.8 40 40 A A G < S- 0 0 79 -3,-1.8 -1,-0.2 1,-0.3 187,-0.2 0.619 126.2 -45.7 -91.2 -13.7 45.4 23.3 17.4 41 41 A G < - 0 0 13 -3,-1.0 -1,-0.3 -4,-0.5 188,-0.2 -0.726 60.3 -81.9 154.8 156.0 44.4 22.5 13.9 42 42 A F - 0 0 2 186,-2.6 2,-2.2 -2,-0.2 137,-0.1 -0.680 41.3-131.4 -85.5 121.7 44.7 20.1 11.0 43 43 A P + 0 0 1 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.143 55.9 137.5 -79.7 51.0 47.9 20.7 9.1 44 44 A L - 0 0 1 -2,-2.2 132,-0.1 135,-0.1 -2,-0.0 -0.827 67.4-103.9 -79.8 127.7 46.5 20.8 5.5 45 45 A L > - 0 0 1 -2,-0.5 5,-0.5 130,-0.2 -1,-0.1 -0.210 35.6-174.1 -63.2 142.2 48.5 23.8 4.2 46 46 A T T 5S+ 0 0 2 179,-0.2 208,-3.1 207,-0.1 -1,-0.1 0.555 77.6 73.1-105.2 -12.4 46.9 27.2 3.7 47 47 A T T 5S+ 0 0 1 1,-0.2 2,-0.3 206,-0.2 175,-0.1 0.595 118.1 12.1 -79.6 -7.3 49.8 28.9 2.0 48 48 A K T 5S- 0 0 15 206,-0.1 2,-0.4 208,-0.0 208,-0.2 -0.928 94.1-100.9-158.9 148.2 49.0 26.9 -1.0 49 49 A K T 5 - 0 0 118 205,-0.3 2,-0.5 -2,-0.3 208,-0.3 -0.593 35.0-159.8 -77.1 125.7 45.9 24.7 -1.8 50 50 A V < - 0 0 7 -5,-0.5 2,-1.1 -2,-0.4 206,-0.0 -0.909 21.3-122.4-107.8 131.2 46.5 21.0 -1.2 51 51 A H > - 0 0 107 -2,-0.5 4,-1.1 1,-0.2 3,-0.4 -0.550 27.9-175.4 -72.8 98.3 44.2 18.4 -2.9 52 52 A F H > S+ 0 0 25 -2,-1.1 4,-3.1 1,-0.2 5,-0.3 0.780 73.3 68.4 -69.5 -28.0 42.9 16.4 0.1 53 53 A K H > S+ 0 0 74 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.920 100.0 48.7 -58.6 -46.4 41.0 13.8 -1.9 54 54 A S H > S+ 0 0 18 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.910 114.2 48.7 -57.2 -44.0 44.3 12.3 -3.2 55 55 A V H X S+ 0 0 2 -4,-1.1 4,-2.0 2,-0.2 -2,-0.2 0.965 113.4 43.0 -63.5 -55.5 45.6 12.3 0.4 56 56 A A H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 5,-0.2 0.904 115.7 47.8 -62.0 -44.2 42.5 10.6 2.0 57 57 A Y H X S+ 0 0 18 -4,-2.5 4,-2.7 -5,-0.3 -1,-0.2 0.916 109.8 52.5 -66.0 -41.6 42.0 8.0 -0.7 58 58 A E H X S+ 0 0 27 -4,-2.0 4,-2.5 -5,-0.3 -1,-0.2 0.915 110.7 48.8 -59.2 -40.8 45.6 7.0 -0.8 59 59 A L H X S+ 0 0 1 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.928 110.6 48.8 -64.3 -45.5 45.5 6.5 3.0 60 60 A L H X S+ 0 0 12 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.915 110.7 53.1 -60.0 -40.7 42.3 4.4 2.9 61 61 A W H >X>S+ 0 0 0 -4,-2.7 5,-1.2 1,-0.2 3,-0.8 0.915 107.3 50.7 -59.7 -48.3 44.0 2.4 0.1 62 62 A F H ><5S+ 0 0 0 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.884 106.0 56.1 -52.9 -43.5 47.1 1.8 2.4 63 63 A L H 3<5S+ 0 0 6 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.699 99.5 60.4 -72.1 -16.9 44.8 0.6 5.2 64 64 A R H <<5S- 0 0 126 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.721 108.2-125.1 -73.7 -25.0 43.3 -2.0 2.9 65 65 A G T <<5 + 0 0 18 -3,-1.2 2,-0.4 -4,-0.7 -3,-0.2 0.824 52.6 168.3 81.5 36.1 46.8 -3.6 2.4 66 66 A D < + 0 0 23 -5,-1.2 30,-0.3 1,-0.1 -1,-0.2 -0.678 33.8 179.4-101.1 129.9 46.3 -3.2 -1.2 67 67 A S + 0 0 30 -2,-0.4 23,-1.8 28,-0.1 2,-0.4 0.393 64.3 82.2-103.6 -1.0 49.1 -3.6 -3.8 68 68 A N B S-G 89 0B 36 21,-0.2 3,-0.5 22,-0.1 4,-0.4 -0.858 70.4-142.4-110.1 141.3 46.9 -2.9 -6.8 69 69 A I S > S+ 0 0 21 19,-2.5 4,-2.3 -2,-0.4 3,-0.4 0.612 79.6 97.6 -71.7 -9.2 45.9 0.5 -8.2 70 70 A G H > S+ 0 0 27 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.878 80.7 46.6 -48.9 -53.2 42.4 -0.8 -9.0 71 71 A W H 4 S+ 0 0 46 -3,-0.5 4,-0.4 1,-0.2 -1,-0.3 0.874 111.5 53.0 -62.9 -36.8 40.6 0.5 -5.9 72 72 A L H >4>S+ 0 0 1 -3,-0.4 5,-2.2 -4,-0.4 3,-1.2 0.902 108.6 51.3 -60.8 -42.3 42.2 3.9 -6.3 73 73 A H H ><5S+ 0 0 83 -4,-2.3 3,-2.2 1,-0.3 -2,-0.2 0.877 97.0 64.6 -65.4 -39.5 41.0 4.0 -9.9 74 74 A E T 3<5S+ 0 0 148 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.712 109.9 44.0 -50.3 -20.7 37.4 3.2 -8.9 75 75 A H T < 5S- 0 0 53 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.138 119.0-105.7-119.3 19.3 37.7 6.6 -7.2 76 76 A G T < 5S+ 0 0 53 -3,-2.2 2,-0.6 1,-0.2 -3,-0.2 0.580 73.3 137.8 72.3 10.7 39.4 8.7 -9.8 77 77 A V < + 0 0 6 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.2 -0.803 18.0 165.0 -93.7 123.5 42.8 8.7 -8.1 78 78 A T > + 0 0 81 -2,-0.6 3,-1.6 1,-0.1 4,-0.5 0.295 38.1 113.2-122.6 7.4 45.7 8.3 -10.5 79 79 A I T 3 S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.681 85.0 42.3 -60.0 -19.6 48.7 9.3 -8.5 80 80 A W T >> S+ 0 0 18 -3,-0.1 3,-1.3 1,-0.1 4,-0.6 0.508 86.0 95.3-104.5 -4.5 50.1 5.8 -8.5 81 81 A D G X4 S+ 0 0 50 -3,-1.6 3,-1.6 1,-0.2 -2,-0.1 0.864 71.4 67.6 -53.6 -47.3 49.4 4.9 -12.2 82 82 A E G 34 S+ 0 0 153 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.751 107.9 38.4 -45.5 -32.5 52.8 5.7 -13.5 83 83 A W G <4 S+ 0 0 98 -3,-1.3 -1,-0.3 5,-0.1 -2,-0.2 0.539 92.5 107.8-102.4 -10.5 54.5 2.9 -11.6 84 84 A A << - 0 0 24 -3,-1.6 6,-0.2 -4,-0.6 5,-0.1 -0.213 64.9-118.5 -73.4 159.8 51.9 0.1 -11.9 85 85 A S > - 0 0 62 4,-1.9 3,-1.7 1,-0.1 -1,-0.1 -0.280 40.1 -91.1 -84.0 177.5 52.2 -3.0 -14.0 86 86 A D T 3 S+ 0 0 119 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.656 133.6 50.9 -66.0 -14.6 49.8 -4.0 -16.9 87 87 A T T 3 S- 0 0 95 2,-0.1 -1,-0.3 -18,-0.0 -3,-0.0 0.521 124.2-108.2 -93.0 -9.6 47.8 -5.8 -14.2 88 88 A G S < S+ 0 0 8 -3,-1.7 -19,-2.5 1,-0.3 -18,-0.2 0.472 71.0 146.3 92.9 6.2 47.8 -2.7 -12.0 89 89 A E B -G 68 0B 76 -21,-0.2 -4,-1.9 1,-0.1 -1,-0.3 -0.435 31.3-179.7 -84.5 150.3 50.3 -4.2 -9.5 90 90 A L - 0 0 5 -23,-1.8 52,-2.8 1,-0.4 53,-0.3 0.416 45.0-110.8-122.4 -3.5 53.0 -2.3 -7.6 91 91 A G - 0 0 14 -24,-0.3 2,-2.4 50,-0.2 -1,-0.4 -0.358 66.1 -37.9 87.6-179.8 54.7 -5.0 -5.5 92 92 A P S S+ 0 0 3 0, 0.0 49,-0.1 0, 0.0 5,-0.1 -0.351 85.6 162.3 -80.7 65.6 54.4 -5.2 -1.7 93 93 A I >> - 0 0 2 -2,-2.4 3,-1.6 3,-0.1 4,-1.2 -0.019 53.1 -47.7 -77.0-176.4 54.4 -1.4 -1.1 94 94 A Y H >> S+ 0 0 19 1,-0.3 4,-2.4 2,-0.2 3,-0.9 0.622 132.9 40.8 -15.7 -79.4 53.4 0.6 2.0 95 95 A G H 3> S+ 0 0 0 1,-0.3 4,-2.6 -29,-0.2 5,-0.3 0.839 110.9 58.4 -51.1 -41.0 49.9 -0.8 2.9 96 96 A V H <> S+ 0 0 20 -3,-1.6 4,-1.7 -30,-0.3 -1,-0.3 0.905 111.5 41.9 -57.5 -41.5 51.0 -4.4 2.2 97 97 A Q H - 0 0 14 4,-2.8 3,-2.5 -2,-0.5 553,-0.1 -0.631 27.4-112.0 -94.0 153.0 56.8 -13.4 8.8 104 104 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 552,-0.1 0.822 113.7 70.4 -48.6 -36.6 59.3 -16.4 8.5 105 105 A S T 3 S- 0 0 87 550,-0.2 3,-0.1 1,-0.1 550,-0.0 0.558 119.6-108.9 -55.1 -9.1 56.6 -18.6 10.0 106 106 A G S < S+ 0 0 60 -3,-2.5 -1,-0.1 1,-0.3 2,-0.1 0.333 88.5 112.4 86.4 -8.0 54.7 -18.2 6.7 107 107 A E - 0 0 141 -5,-0.1 -4,-2.8 -4,-0.0 2,-0.4 -0.233 64.3-121.3 -84.6-177.7 52.2 -16.1 8.5 108 108 A H E -H 102 0C 124 -6,-0.3 2,-0.6 -3,-0.1 -8,-0.1 -0.970 11.7-137.8-130.0 142.7 51.6 -12.3 8.1 109 109 A I E -H 101 0C 48 -8,-3.0 -8,-2.3 -2,-0.4 2,-1.1 -0.889 3.0-152.6-108.0 123.7 51.7 -9.5 10.7 110 110 A D > - 0 0 37 -2,-0.6 4,-2.3 -10,-0.2 -11,-0.2 -0.790 15.7-179.8 -87.8 94.5 49.1 -6.8 10.8 111 111 A Q H > S+ 0 0 5 -13,-1.3 4,-2.6 -2,-1.1 5,-0.2 0.874 79.4 56.3 -67.4 -37.2 51.1 -3.9 12.2 112 112 A I H > S+ 0 0 0 -14,-1.7 4,-2.3 2,-0.2 5,-0.2 0.980 112.0 40.7 -55.8 -57.4 48.1 -1.6 12.1 113 113 A S H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.869 113.5 55.3 -58.8 -37.8 46.0 -3.9 14.3 114 114 A A H X S+ 0 0 48 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.918 109.0 47.4 -63.8 -41.5 49.0 -4.7 16.5 115 115 A A H X S+ 0 0 3 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.934 109.3 51.6 -66.7 -47.6 49.5 -1.0 17.2 116 116 A L H X S+ 0 0 6 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.906 110.0 52.2 -53.2 -43.0 45.8 -0.3 18.0 117 117 A D H X S+ 0 0 88 -4,-2.3 4,-2.7 1,-0.2 3,-0.5 0.963 109.9 46.8 -56.2 -54.6 46.0 -3.2 20.4 118 118 A L H X S+ 0 0 54 -4,-2.3 4,-3.1 1,-0.2 7,-0.2 0.888 110.0 54.0 -55.2 -43.1 49.0 -1.8 22.2 119 119 A L H < S+ 0 0 5 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.843 114.8 40.6 -64.1 -32.8 47.3 1.6 22.3 120 120 A R H < S+ 0 0 127 -4,-1.8 -2,-0.2 -3,-0.5 -1,-0.2 0.846 130.7 24.0 -80.6 -38.7 44.2 0.2 24.0 121 121 A T H < S+ 0 0 101 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.708 137.9 18.8-104.4 -24.5 45.9 -2.3 26.4 122 122 A D >< + 0 0 81 -4,-3.1 3,-2.2 -5,-0.4 -1,-0.1 -0.386 62.5 164.8-148.4 63.9 49.4 -0.9 26.9 123 123 A P T 3 S+ 0 0 43 0, 0.0 31,-0.5 0, 0.0 -4,-0.1 0.665 75.0 61.6 -58.8 -21.6 49.5 2.8 25.9 124 124 A D T 3 S+ 0 0 47 -6,-0.1 -5,-0.1 29,-0.1 -6,-0.0 0.435 76.0 127.4 -88.3 3.0 52.9 3.4 27.6 125 125 A S < - 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