==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 07-MAR-12 4E28 . COMPND 2 MOLECULE: THYMIDYLATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.TOCHOWICZ,J.FINER-MOORE,R.M.STROUD,M.P.COSTI . 251 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12965.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 30 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 0 1 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 . 0 0 1 2 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 . 1 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 26 A P 0 0 170 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.8 71.8 0.6 13.8 2 27 A P - 0 0 118 0, 0.0 2,-0.4 0, 0.0 3,-0.0 -0.146 360.0 -88.7 -60.6 158.2 71.4 -2.7 15.6 3 28 A H > - 0 0 42 1,-0.1 3,-2.5 212,-0.1 4,-0.4 -0.556 27.7-137.4 -73.9 123.1 68.8 -5.2 14.3 4 29 A G T >> S+ 0 0 18 -2,-0.4 3,-2.2 1,-0.3 4,-0.7 0.818 100.9 67.7 -47.7 -39.5 65.3 -4.7 15.9 5 30 A E H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.769 83.9 74.1 -55.2 -25.5 64.9 -8.5 16.3 6 31 A L H <> S+ 0 0 87 -3,-2.5 4,-3.0 1,-0.2 -1,-0.3 0.847 89.6 58.8 -57.7 -29.9 67.7 -8.3 18.9 7 32 A Q H <> S+ 0 0 68 -3,-2.2 4,-2.1 -4,-0.4 -1,-0.2 0.964 107.0 45.6 -62.0 -50.9 65.1 -6.7 21.2 8 33 A Y H X S+ 0 0 0 -4,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.921 113.8 49.0 -56.4 -47.8 62.9 -9.7 21.0 9 34 A L H X S+ 0 0 11 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.923 110.7 51.1 -60.0 -42.0 65.9 -12.0 21.5 10 35 A G H X S+ 0 0 31 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.853 108.1 52.2 -64.8 -33.5 66.9 -10.0 24.5 11 36 A Q H X S+ 0 0 21 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.898 109.2 49.0 -70.6 -39.8 63.5 -10.2 26.0 12 37 A I H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.975 113.1 47.9 -58.6 -54.2 63.4 -14.0 25.6 13 38 A Q H X S+ 0 0 77 -4,-2.5 4,-2.1 1,-0.2 5,-0.2 0.904 111.0 51.6 -51.3 -45.8 66.9 -14.2 27.3 14 39 A H H X>S+ 0 0 87 -4,-2.4 4,-2.8 1,-0.2 5,-0.5 0.887 110.8 47.5 -63.6 -38.8 65.7 -11.9 30.1 15 40 A I H X5S+ 0 0 0 -4,-2.3 4,-1.9 3,-0.2 -2,-0.2 0.920 109.7 52.6 -70.5 -40.3 62.6 -14.0 30.8 16 41 A L H <5S+ 0 0 37 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.908 119.9 34.9 -59.6 -40.5 64.7 -17.2 30.8 17 42 A R H <5S+ 0 0 185 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.898 136.2 17.2 -80.6 -45.4 67.1 -15.7 33.4 18 43 A C H <5S+ 0 0 76 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.522 90.9 119.0-112.8 -10.0 64.9 -13.6 35.5 19 44 A G << - 0 0 15 -4,-1.9 2,-0.3 -5,-0.5 14,-0.2 -0.254 54.0-140.9 -56.5 144.6 61.4 -14.8 34.8 20 45 A V E -A 32 0A 101 12,-2.5 12,-3.1 1,-0.0 2,-0.2 -0.803 25.6 -94.8-107.5 154.3 59.5 -16.2 37.7 21 46 A R E +A 31 0A 153 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.454 52.4 164.2 -69.9 130.8 57.3 -19.3 37.7 22 47 A K E -A 30 0A 106 8,-2.1 8,-1.3 -2,-0.2 2,-0.2 -0.990 29.5-130.9-152.5 135.8 53.6 -18.4 37.2 23 48 A D - 0 0 104 -2,-0.3 2,-0.1 6,-0.2 8,-0.0 -0.623 17.8-143.7 -88.3 148.4 50.5 -20.5 36.3 24 49 A D > - 0 0 41 -2,-0.2 3,-2.1 1,-0.0 5,-0.1 -0.399 44.7 -74.6 -95.9-176.4 48.1 -19.5 33.6 25 50 A R T 3 S+ 0 0 173 1,-0.3 -2,-0.0 -2,-0.1 -1,-0.0 0.792 137.6 39.4 -45.7 -43.8 44.3 -20.0 33.5 26 51 A T T 3 S- 0 0 89 3,-0.0 -1,-0.3 2,-0.0 -3,-0.0 0.478 115.2-118.9 -91.2 -4.4 44.6 -23.7 32.8 27 52 A G < + 0 0 37 -3,-2.1 -2,-0.1 1,-0.1 -4,-0.1 0.836 62.6 144.8 75.7 38.3 47.6 -23.9 35.2 28 53 A T - 0 0 65 1,-0.1 173,-0.3 -6,-0.0 -5,-0.1 -0.120 56.7 -94.7-113.4 39.1 50.2 -25.1 32.8 29 54 A G + 0 0 5 -5,-0.1 172,-2.1 171,-0.1 2,-0.3 0.918 45.0 171.0 68.5 110.9 53.6 -23.5 33.7 30 55 A T E -AB 22 200A 4 -8,-1.3 -8,-2.1 170,-0.3 2,-0.5 -0.965 33.9-126.0-137.6 160.4 55.3 -20.3 32.4 31 56 A L E -AB 21 199A 26 168,-2.5 168,-2.1 -2,-0.3 2,-0.4 -0.942 43.9-161.7 -97.6 132.6 58.3 -18.2 33.2 32 57 A S E +AB 20 198A 14 -12,-3.1 -12,-2.5 -2,-0.5 2,-0.4 -0.939 28.1 177.1-131.2 137.9 56.9 -14.7 33.7 33 58 A V E - B 0 197A 20 164,-2.7 164,-2.7 -2,-0.4 2,-0.6 -0.982 26.7-134.3-126.5 143.1 58.1 -11.1 33.7 34 59 A F E S+ B 0 196A 163 -2,-0.4 162,-0.2 162,-0.2 161,-0.1 -0.883 71.0 15.6-103.1 117.8 55.7 -8.1 34.1 35 60 A G E + 0 0 45 160,-3.3 2,-0.3 -2,-0.6 160,-0.2 0.717 63.2 162.7 93.7 109.7 56.1 -5.1 31.8 36 61 A M E - B 0 194A 22 158,-1.5 158,-1.9 -3,-0.1 2,-0.3 -0.977 12.7-170.3-150.6 157.8 58.1 -5.0 28.6 37 62 A Q E - B 0 193A 115 -2,-0.3 2,-0.3 156,-0.2 156,-0.2 -0.972 3.8-180.0-156.6 141.5 58.4 -2.9 25.5 38 63 A A E - B 0 192A 3 154,-1.9 154,-2.9 -2,-0.3 2,-0.5 -0.976 16.5-144.7-139.8 148.6 60.2 -3.1 22.2 39 64 A R E - B 0 191A 123 -2,-0.3 2,-0.5 152,-0.2 152,-0.2 -0.970 12.4-169.7-117.7 125.4 60.3 -0.7 19.2 40 65 A Y E - B 0 190A 1 150,-3.4 150,-2.9 -2,-0.5 2,-0.1 -0.964 20.0-131.6-118.0 120.4 60.4 -1.9 15.6 41 66 A S E - B 0 189A 35 -2,-0.5 148,-0.2 148,-0.2 147,-0.1 -0.401 16.4-172.3 -62.2 139.7 61.0 0.5 12.7 42 67 A L > + 0 0 0 146,-3.1 2,-0.8 4,-0.1 3,-0.6 0.227 46.7 122.0-111.6 9.0 58.6 0.2 9.8 43 68 A R T 3 S- 0 0 89 145,-0.4 145,-0.1 1,-0.3 3,-0.1 -0.655 98.8 -27.9 -84.7 107.2 60.6 2.6 7.6 44 69 A D T 3 S+ 0 0 139 -2,-0.8 2,-0.3 1,-0.1 -1,-0.3 0.790 131.7 73.5 53.2 30.6 61.5 0.7 4.4 45 70 A E < - 0 0 59 -3,-0.6 175,-0.2 176,-0.1 -1,-0.1 -0.970 68.0-140.1-161.4 163.6 61.4 -2.5 6.3 46 71 A F - 0 0 0 173,-2.5 2,-2.7 -2,-0.3 -4,-0.1 -0.982 20.7-129.3-135.0 122.8 58.9 -4.9 7.9 47 72 A P + 0 0 0 0, 0.0 2,-0.7 0, 0.0 126,-0.1 -0.294 49.3 146.6 -79.6 61.3 59.4 -6.7 11.2 48 73 A L - 0 0 1 -2,-2.7 -2,-0.1 171,-0.1 119,-0.1 -0.873 58.0-112.9 -88.5 112.0 58.7 -10.3 10.2 49 74 A L - 0 0 0 -2,-0.7 5,-0.5 117,-0.3 3,-0.1 -0.078 27.8-164.5 -58.0 146.8 61.1 -12.2 12.5 50 75 A T S S+ 0 0 0 166,-0.1 196,-3.1 1,-0.1 -1,-0.1 0.550 72.8 79.9-107.5 -11.4 64.0 -14.0 10.9 51 76 A T S S+ 0 0 0 194,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.520 113.3 12.0 -80.8 -2.4 65.3 -16.3 13.7 52 77 A K S S- 0 0 14 194,-0.1 2,-0.4 -3,-0.1 196,-0.3 -0.923 96.8 -93.0-157.7 155.2 62.5 -18.6 12.7 53 78 A R - 0 0 128 -2,-0.3 2,-0.4 193,-0.2 196,-0.4 -0.596 40.3-148.4 -74.0 124.4 60.1 -18.7 9.7 54 79 A V - 0 0 11 -5,-0.5 2,-2.4 -2,-0.4 3,-0.2 -0.782 21.9-115.0 -95.6 137.1 57.0 -16.8 10.6 55 80 A F >> + 0 0 115 -2,-0.4 4,-1.8 1,-0.2 3,-0.5 -0.419 43.3 171.5 -73.1 75.6 53.7 -18.0 9.0 56 81 A W H 3> S+ 0 0 36 -2,-2.4 4,-2.8 1,-0.2 5,-0.2 0.863 70.5 58.8 -54.4 -43.3 53.2 -14.8 7.0 57 82 A K H 3> S+ 0 0 121 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 108.0 45.6 -57.6 -42.0 50.2 -16.2 4.9 58 83 A G H <> S+ 0 0 5 -3,-0.5 4,-2.3 2,-0.2 5,-0.3 0.849 110.6 54.8 -70.9 -33.8 48.2 -16.9 8.1 59 84 A V H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.987 113.4 40.6 -58.8 -57.5 49.1 -13.4 9.4 60 85 A L H X S+ 0 0 11 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.931 117.0 48.5 -56.0 -50.7 47.8 -11.7 6.3 61 86 A E H X S+ 0 0 44 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.888 112.3 47.2 -63.2 -43.6 44.7 -13.9 6.0 62 87 A E H X S+ 0 0 31 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.873 111.5 50.8 -67.2 -37.5 43.7 -13.6 9.6 63 88 A L H X S+ 0 0 3 -4,-2.2 4,-2.5 -5,-0.3 -2,-0.2 0.926 110.7 49.4 -64.5 -44.2 44.1 -9.8 9.6 64 89 A L H X S+ 0 0 30 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.910 108.6 53.8 -59.5 -43.7 42.0 -9.6 6.5 65 90 A W H X>S+ 0 0 28 -4,-2.2 5,-1.4 -5,-0.2 4,-1.0 0.915 110.0 47.1 -56.4 -45.1 39.4 -11.8 8.1 66 91 A F H ><5S+ 0 0 2 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.901 107.5 55.0 -66.7 -41.7 39.3 -9.4 11.1 67 92 A I H 3<5S+ 0 0 4 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.821 105.1 56.3 -59.8 -30.3 39.0 -6.3 8.9 68 93 A K H 3<5S- 0 0 157 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.804 107.0-130.2 -66.7 -33.4 35.9 -8.0 7.3 69 94 A G T <<5 + 0 0 13 -4,-1.0 -3,-0.2 -3,-0.6 -2,-0.1 0.640 44.7 171.2 89.4 17.9 34.2 -8.4 10.7 70 95 A S < + 0 0 29 -5,-1.4 -1,-0.2 1,-0.1 -2,-0.1 -0.342 29.1 179.1 -72.7 137.7 33.5 -12.0 10.2 71 96 A T + 0 0 99 -2,-0.1 2,-1.2 4,-0.0 -1,-0.1 0.377 55.0 105.7-111.8 -2.9 32.2 -14.3 13.0 72 97 A N > - 0 0 116 1,-0.2 3,-2.0 2,-0.1 4,-0.3 -0.690 57.3-161.8 -77.1 98.2 32.0 -17.4 10.8 73 98 A A G > S+ 0 0 73 -2,-1.2 3,-1.0 1,-0.3 -1,-0.2 0.818 91.8 50.7 -52.1 -35.4 35.0 -19.3 12.2 74 99 A K G 3 S+ 0 0 149 1,-0.3 3,-0.5 -3,-0.1 -1,-0.3 0.643 88.6 79.6 -79.7 -15.2 35.0 -21.5 9.0 75 100 A E G < S+ 0 0 54 -3,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.608 87.0 66.6 -62.9 -10.4 34.9 -18.3 6.9 76 101 A L < + 0 0 51 -3,-1.0 2,-0.6 -4,-0.3 -1,-0.3 -0.526 61.8 127.5-109.1 60.7 38.6 -18.5 7.8 77 102 A S + 0 0 65 -3,-0.5 -3,-0.1 -2,-0.3 -1,-0.1 -0.753 20.5 156.1-112.4 81.0 39.5 -21.6 5.9 78 103 A S 0 0 30 -2,-0.6 -1,-0.1 1,-0.2 -17,-0.1 -0.045 360.0 360.0-101.6 30.2 42.5 -20.3 4.0 79 104 A K 0 0 170 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 -0.027 360.0 360.0-142.3 360.0 44.2 -23.6 3.3 80 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 81 130 A D 0 0 201 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 3.0 42.5 -20.9 20.2 82 131 A L > + 0 0 92 2,-0.0 4,-0.6 3,-0.0 3,-0.3 0.569 360.0 116.2 -89.4 -12.2 40.8 -17.8 18.8 83 132 A G T 4 + 0 0 21 1,-0.2 4,-0.0 2,-0.1 42,-0.0 0.176 13.4 60.3 -69.0-170.9 43.9 -15.7 19.6 84 133 A P T 4 S+ 0 0 36 0, 0.0 -1,-0.2 0, 0.0 76,-0.1 -0.973 116.7 26.5-100.5 10.5 46.2 -14.1 19.5 85 134 A V T 4 S- 0 0 3 -3,-0.3 -2,-0.1 39,-0.0 53,-0.1 0.871 70.9-167.4 -94.3 -47.3 44.8 -11.0 17.8 86 135 A Y < + 0 0 29 -4,-0.6 38,-0.6 1,-0.1 2,-0.5 0.834 18.7 164.3 66.4 39.5 41.1 -11.2 18.7 87 136 A G > + 0 0 0 1,-0.2 3,-1.4 36,-0.2 4,-0.3 0.058 29.0 123.7 -80.0 30.0 39.8 -8.5 16.3 88 137 A F T 3 S+ 0 0 39 -2,-0.5 4,-0.3 36,-0.3 3,-0.3 0.733 75.6 40.2 -66.4 -25.4 36.2 -9.6 16.5 89 138 A Q T 3 S+ 0 0 15 -3,-0.5 13,-0.5 1,-0.2 -1,-0.3 0.083 80.4 106.5-113.3 21.1 34.8 -6.2 17.6 90 139 A W S < S+ 0 0 2 -3,-1.4 13,-2.6 -24,-0.1 14,-0.4 0.775 96.2 20.8 -65.9 -28.4 37.0 -4.0 15.3 91 140 A R S S+ 0 0 15 1,-0.3 2,-0.3 -3,-0.3 -1,-0.1 0.747 127.7 18.1-113.5 -36.0 34.0 -3.3 13.0 92 141 A H 0 0 56 -4,-0.3 -1,-0.3 9,-0.1 7,-0.2 -0.949 360.0 360.0-139.3 156.6 30.7 -3.9 15.0 93 142 A F 0 0 134 5,-0.9 -4,-0.1 -2,-0.3 8,-0.0 -0.920 360.0 360.0-123.7 360.0 29.4 -4.3 18.5 94 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 95 153 A Y > 0 0 183 0, 0.0 2,-4.1 0, 0.0 3,-1.4 0.000 360.0 360.0 360.0 -1.0 25.3 -5.3 11.3 96 154 A S T 3 - 0 0 135 1,-0.3 -4,-0.0 -4,-0.0 0, 0.0 0.007 360.0 -3.7 -63.1 40.6 25.7 -3.0 8.3 97 155 A G T 3 S+ 0 0 64 -2,-4.1 2,-0.6 1,-0.2 -1,-0.3 0.400 98.8 126.6 148.1 12.5 25.7 -0.0 10.7 98 156 A Q < - 0 0 111 -3,-1.4 -5,-0.9 2,-0.1 -1,-0.2 -0.861 66.7 -2.7 -99.7 120.6 25.0 -1.4 14.2 99 157 A G S S- 0 0 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.0 -0.285 100.1 -45.6 97.8 175.2 27.6 -0.4 16.8 100 158 A V - 0 0 62 -2,-0.1 2,-0.9 -11,-0.1 3,-0.1 -0.681 45.8-142.5 -78.4 134.8 30.7 1.7 16.9 101 159 A D > - 0 0 43 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.792 20.0-176.6 -98.6 89.5 33.2 0.9 14.0 102 160 A Q H > S+ 0 0 2 -2,-0.9 4,-2.2 -13,-0.5 -11,-0.2 0.881 79.3 48.5 -53.0 -47.5 36.5 1.2 15.8 103 161 A L H > S+ 0 0 0 -13,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.925 113.7 45.3 -63.8 -45.3 38.7 0.6 12.8 104 162 A Q H > S+ 0 0 51 -14,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.871 111.6 54.3 -67.5 -34.2 36.8 3.1 10.6 105 163 A R H X S+ 0 0 112 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.889 107.0 50.5 -65.9 -39.7 36.9 5.6 13.5 106 164 A V H X S+ 0 0 2 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.945 112.2 47.2 -59.5 -50.2 40.6 5.3 13.7 107 165 A I H X S+ 0 0 2 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.932 113.5 47.7 -59.8 -46.1 41.0 5.9 10.0 108 166 A D H X S+ 0 0 72 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.879 111.2 50.1 -63.5 -39.6 38.6 8.9 10.0 109 167 A T H X S+ 0 0 29 -4,-2.3 4,-3.4 2,-0.2 7,-0.2 0.919 106.3 55.2 -67.8 -41.3 40.3 10.5 13.0 110 168 A I H < S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.880 115.4 40.9 -56.8 -37.0 43.7 10.1 11.4 111 169 A K H < S+ 0 0 118 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.835 122.1 37.7 -78.5 -38.5 42.2 12.0 8.4 112 170 A T H < S+ 0 0 116 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.722 137.3 7.9 -91.2 -22.7 40.2 14.7 10.3 113 171 A N >< + 0 0 69 -4,-3.4 3,-2.6 -5,-0.2 -1,-0.2 -0.375 60.3 178.4-157.8 76.0 42.7 15.3 13.2 114 172 A P T 3 S+ 0 0 52 0, 0.0 31,-0.7 0, 0.0 -4,-0.1 0.675 81.5 61.1 -59.4 -18.4 46.1 13.6 12.9 115 173 A D T 3 S+ 0 0 131 29,-0.1 -5,-0.1 3,-0.0 -2,-0.0 0.552 75.4 128.3 -82.1 -11.0 47.3 15.2 16.2 116 174 A D < - 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