==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 06-JUN-01 1JBV . COMPND 2 MOLECULE: FOLYLPOLYGLUTAMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR X.SUN,J.A.CROSS,A.L.BOGNAR,E.N.BAKER,C.A.SMITH . 404 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18004.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 24 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 34.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.0 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 0 0 0 0 3 1 1 1 0 3 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 5 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 0 PARALLEL BRIDGES PER LADDER . 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 1 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 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 85 0, 0.0 2,-0.1 0, 0.0 95,-0.1 0.000 360.0 360.0 360.0 161.6 22.1 -13.9 6.6 2 2 A N > - 0 0 80 1,-0.0 4,-2.5 90,-0.0 5,-0.2 -0.370 360.0 -87.2 -94.1-178.8 20.0 -16.7 8.2 3 3 A Y H > S+ 0 0 46 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.908 126.6 46.6 -57.1 -48.0 16.9 -16.0 10.3 4 4 A T H > S+ 0 0 104 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.868 115.0 46.5 -64.9 -36.8 18.7 -15.6 13.6 5 5 A E H > S+ 0 0 100 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.870 109.8 55.9 -72.2 -35.0 21.3 -13.3 12.1 6 6 A T H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.920 108.7 45.0 -62.1 -45.7 18.5 -11.3 10.3 7 7 A V H X S+ 0 0 26 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.898 113.8 50.4 -64.8 -40.4 16.6 -10.6 13.6 8 8 A A H X S+ 0 0 59 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.897 108.4 54.2 -63.0 -40.9 20.0 -9.7 15.2 9 9 A Y H >< S+ 0 0 42 -4,-2.6 3,-1.9 1,-0.2 4,-0.5 0.969 106.7 50.2 -58.1 -53.9 20.6 -7.4 12.3 10 10 A I H >< S+ 0 0 1 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.912 111.7 48.4 -52.3 -45.1 17.3 -5.6 12.8 11 11 A H H 3< S+ 0 0 81 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.469 96.9 71.5 -78.6 1.4 18.0 -5.1 16.5 12 12 A S T << S+ 0 0 85 -3,-1.9 -1,-0.2 -4,-0.5 -2,-0.2 0.560 74.6 107.4 -90.1 -10.8 21.5 -3.7 15.8 13 13 A F < 0 0 20 -3,-1.1 103,-0.2 -4,-0.5 102,-0.1 -0.275 360.0 360.0 -66.5 154.7 20.2 -0.5 14.4 14 14 A P 0 0 110 0, 0.0 102,-2.0 0, 0.0 -1,-0.1 0.390 360.0 360.0 -87.9 360.0 20.5 2.7 16.4 15 ! 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 16 20 A G 0 0 93 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -20.2 13.3 14.7 14.0 17 21 A D - 0 0 98 1,-0.1 3,-0.3 3,-0.0 129,-0.0 0.127 360.0 -94.9 -69.9-167.5 11.2 14.8 10.8 18 22 A H S > S+ 0 0 36 1,-0.2 4,-2.7 2,-0.1 5,-0.3 0.204 85.5 113.4 -98.3 15.1 10.6 11.8 8.5 19 23 A R H > S+ 0 0 156 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.876 75.2 51.6 -57.8 -40.6 13.4 12.4 6.0 20 24 A R H > S+ 0 0 92 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.966 114.8 39.4 -61.6 -55.3 15.3 9.3 6.9 21 25 A I H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.919 114.4 54.6 -64.8 -39.4 12.5 6.8 6.6 22 26 A L H X S+ 0 0 41 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.858 105.7 53.8 -60.4 -34.1 11.1 8.5 3.5 23 27 A T H X S+ 0 0 43 -4,-1.9 4,-1.6 -5,-0.3 -1,-0.2 0.938 112.1 44.0 -66.2 -41.7 14.5 8.2 1.9 24 28 A L H X S+ 0 0 0 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.915 113.9 50.1 -67.2 -43.5 14.5 4.5 2.5 25 29 A L H <>S+ 0 0 0 -4,-3.1 5,-3.1 1,-0.2 3,-0.3 0.880 106.4 55.7 -63.7 -37.0 10.9 4.2 1.4 26 30 A H H ><5S+ 0 0 132 -4,-2.5 3,-1.5 1,-0.3 -1,-0.2 0.911 106.8 49.8 -61.7 -40.8 11.7 6.0 -1.8 27 31 A A H 3<5S+ 0 0 32 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.733 108.5 54.9 -68.4 -22.5 14.4 3.5 -2.5 28 32 A L T 3<5S- 0 0 13 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.278 128.8 -97.2 -92.0 8.6 11.8 0.7 -1.8 29 33 A G T < 5 - 0 0 48 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.759 58.0 -83.8 83.9 23.3 9.4 2.2 -4.4 30 34 A N > < + 0 0 30 -5,-3.1 3,-1.8 -8,-0.1 4,-0.3 0.881 60.1 174.8 44.8 56.2 7.3 4.2 -1.9 31 35 A P G > S+ 0 0 3 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.792 71.4 70.7 -60.8 -25.9 5.0 1.3 -0.9 32 36 A Q G 3 S+ 0 0 9 1,-0.3 121,-0.4 -7,-0.1 -2,-0.1 0.697 91.9 58.2 -64.6 -18.7 3.5 3.5 1.8 33 37 A Q G < S+ 0 0 140 -3,-1.8 -1,-0.3 119,-0.1 2,-0.2 0.605 99.1 72.1 -85.6 -13.6 1.8 5.5 -1.0 34 38 A Q S < S+ 0 0 103 -3,-1.5 95,-0.0 -4,-0.3 -4,-0.0 -0.663 89.3 7.8-103.0 156.9 -0.0 2.5 -2.4 35 39 A G S S- 0 0 43 -2,-0.2 2,-0.3 100,-0.1 100,-0.1 -0.168 88.9 -61.9 74.2-164.8 -3.0 0.5 -0.9 36 40 A R - 0 0 121 98,-0.4 100,-1.9 97,-0.3 2,-0.3 -0.885 43.7-172.4-125.7 154.4 -5.1 1.4 2.1 37 41 A Y E -a 136 0A 4 -2,-0.3 118,-3.1 116,-0.3 119,-0.7 -0.928 22.1-150.3-143.5 159.9 -4.5 1.9 5.8 38 42 A I E -ab 137 156A 0 98,-1.9 100,-3.2 -2,-0.3 2,-0.5 -0.988 26.4-151.1-128.4 122.8 -6.1 2.4 9.2 39 43 A H E -ab 138 157A 0 117,-1.8 119,-2.5 -2,-0.4 2,-0.5 -0.878 13.3-169.9-105.1 123.3 -3.8 4.4 11.5 40 44 A V E +ab 139 158A 0 98,-2.7 100,-2.8 -2,-0.5 2,-0.3 -0.942 14.3 154.6-120.9 127.8 -4.2 3.8 15.2 41 45 A T E + b 0 159A 0 117,-2.6 119,-2.3 -2,-0.5 2,-0.2 -0.846 7.5 130.5-137.0 176.9 -2.6 5.7 18.1 42 46 A G - 0 0 0 101,-0.3 4,-0.3 -2,-0.3 120,-0.2 -0.560 60.8-102.9 146.2 149.9 -3.4 6.3 21.7 43 47 A T S S+ 0 0 6 118,-3.7 2,-0.3 1,-0.2 119,-0.1 0.912 107.3 7.5 -64.5 -42.6 -1.6 6.2 25.1 44 48 A N S S+ 0 0 37 117,-0.2 -1,-0.2 -3,-0.1 -3,-0.1 -0.982 120.7 35.9-136.9 145.8 -3.2 2.9 26.0 45 49 A G S > S+ 0 0 16 -2,-0.3 4,-2.6 -3,-0.1 5,-0.2 0.403 70.8 115.7 97.2 -4.5 -5.5 0.6 23.9 46 50 A K H > S+ 0 0 19 -4,-0.3 4,-2.8 2,-0.2 5,-0.2 0.932 79.4 47.1 -67.8 -41.8 -4.0 0.9 20.5 47 51 A G H > S+ 0 0 15 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.910 114.9 48.3 -63.8 -41.2 -2.9 -2.8 20.2 48 52 A S H > S+ 0 0 6 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.946 114.9 42.7 -62.3 -52.1 -6.3 -3.9 21.4 49 53 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.958 115.7 49.8 -61.6 -48.7 -8.3 -1.7 19.1 50 54 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.905 109.7 50.9 -56.3 -45.4 -6.0 -2.5 16.1 51 55 A N H X S+ 0 0 16 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.904 113.3 45.4 -59.4 -44.7 -6.2 -6.3 16.8 52 56 A A H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.891 109.4 53.9 -68.4 -41.5 -10.1 -6.2 16.9 53 57 A I H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.950 110.6 48.9 -58.0 -45.5 -10.4 -4.0 13.8 54 58 A A H X S+ 0 0 0 -4,-2.4 4,-3.0 -5,-0.2 5,-0.2 0.938 110.1 49.0 -59.9 -49.2 -8.3 -6.6 12.0 55 59 A H H X S+ 0 0 27 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.898 113.3 48.2 -58.0 -43.0 -10.3 -9.6 13.1 56 60 A V H X S+ 0 0 0 -4,-2.5 4,-1.2 2,-0.2 -1,-0.2 0.932 114.4 43.7 -64.0 -49.6 -13.5 -7.8 12.2 57 61 A L H <>S+ 0 0 0 -4,-2.7 5,-1.9 -5,-0.2 4,-0.3 0.877 112.5 53.9 -66.9 -34.0 -12.3 -6.8 8.7 58 62 A E H ><5S+ 0 0 37 -4,-3.0 3,-1.5 -5,-0.3 -1,-0.2 0.915 106.2 52.4 -65.5 -39.5 -10.8 -10.3 8.2 59 63 A A H 3<5S+ 0 0 24 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.803 102.2 60.4 -66.5 -25.3 -14.1 -11.9 9.0 60 64 A S T 3<5S- 0 0 17 -4,-1.2 -1,-0.3 -3,-0.2 -2,-0.2 0.550 128.4 -95.7 -78.4 -6.8 -15.7 -9.6 6.4 61 65 A G T < 5S+ 0 0 54 -3,-1.5 2,-0.3 -4,-0.3 -3,-0.2 0.546 81.0 130.4 106.2 10.5 -13.5 -11.2 3.7 62 66 A L < - 0 0 11 -5,-1.9 2,-0.6 71,-0.0 -1,-0.3 -0.688 59.0-124.3 -96.2 152.2 -10.6 -8.7 3.5 63 67 A T - 0 0 55 -2,-0.3 71,-1.8 69,-0.1 72,-1.4 -0.868 38.7-159.9 -93.4 120.1 -6.9 -9.7 3.6 64 68 A V E -c 135 0A 0 -2,-0.6 18,-3.0 70,-0.2 19,-0.4 -0.917 17.8-154.1-116.6 123.8 -5.5 -7.6 6.5 65 69 A G E -cD 136 81A 0 70,-2.8 72,-3.3 -2,-0.5 2,-0.4 -0.651 16.0-167.2 -86.5 144.1 -2.0 -6.5 7.3 66 70 A L E -cD 137 80A 0 14,-2.4 14,-2.8 -2,-0.3 2,-0.6 -0.966 8.2-172.0-138.8 122.4 -1.5 -5.8 11.0 67 71 A Y E +cD 138 79A 2 70,-2.5 72,-2.2 -2,-0.4 2,-0.3 -0.958 22.5 160.5-117.8 111.4 1.6 -4.0 12.4 68 72 A T - 0 0 23 10,-1.5 73,-0.1 -2,-0.6 -2,-0.0 -0.876 27.2-107.0-133.3 164.4 1.9 -4.0 16.2 69 73 A S S S+ 0 0 47 -2,-0.3 2,-0.1 71,-0.1 -22,-0.1 -0.993 76.9 19.2-150.5 141.1 4.3 -3.5 19.0 70 74 A P S S- 0 0 69 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.612 72.7-131.7 -90.6-175.2 5.7 -5.1 21.0 71 75 A F - 0 0 66 1,-0.1 4,-0.1 -2,-0.1 328,-0.1 -0.526 11.6-162.7 -87.9 161.6 5.8 -8.8 20.2 72 76 A I S S+ 0 0 17 2,-0.3 331,-0.2 -2,-0.2 -1,-0.1 0.796 82.2 13.8-108.4 -57.3 4.8 -11.4 22.7 73 77 A M S S- 0 0 42 1,-0.3 2,-0.3 329,-0.1 -2,-0.1 0.917 131.0 -13.4 -88.6 -50.7 6.2 -14.8 21.6 74 78 A R > - 0 0 102 1,-0.1 3,-2.1 329,-0.0 -2,-0.3 -0.993 68.0-100.4-153.4 155.6 8.6 -13.9 18.8 75 79 A F G > S+ 0 0 7 -2,-0.3 3,-2.6 1,-0.3 4,-0.3 0.817 109.6 71.0 -40.9 -48.2 9.6 -10.9 16.7 76 80 A N G > S+ 0 0 2 1,-0.3 3,-1.8 2,-0.2 10,-1.1 0.750 81.7 75.4 -45.7 -30.5 7.6 -12.1 13.6 77 81 A E G < S+ 0 0 42 -3,-2.1 -1,-0.3 1,-0.3 -9,-0.2 0.702 79.1 72.8 -58.7 -22.5 4.4 -11.3 15.4 78 82 A R G < S+ 0 0 19 -3,-2.6 -10,-1.5 -4,-0.2 2,-0.5 0.745 99.7 46.2 -65.9 -24.3 4.9 -7.6 14.8 79 83 A I E < S+D 67 0A 1 -3,-1.8 7,-2.0 -4,-0.3 2,-0.3 -0.902 78.8 164.3-123.4 103.4 4.1 -8.0 11.0 80 84 A M E -DE 66 85A 21 -14,-2.8 -14,-2.4 -2,-0.5 2,-0.4 -0.818 28.9-160.8-119.2 156.7 1.0 -10.1 10.4 81 85 A I E > S-DE 65 84A 26 3,-1.6 3,-1.3 -2,-0.3 -16,-0.2 -0.969 92.1 -11.8-134.7 115.9 -1.3 -10.8 7.5 82 86 A D T 3 S- 0 0 69 -18,-3.0 -17,-0.1 -2,-0.4 -1,-0.1 0.915 130.4 -59.0 55.2 45.5 -4.7 -12.3 8.6 83 87 A H T 3 S+ 0 0 40 -19,-0.4 -1,-0.3 1,-0.2 -18,-0.1 0.647 109.3 126.6 58.4 19.8 -3.0 -12.8 12.0 84 88 A E E < -E 81 0A 133 -3,-1.3 -3,-1.6 -8,-0.0 -1,-0.2 -0.930 61.9-125.1-105.0 119.6 -0.3 -15.0 10.6 85 89 A P E -E 80 0A 38 0, 0.0 -5,-0.2 0, 0.0 -8,-0.2 -0.250 38.7 -87.6 -61.6 150.0 3.2 -13.7 11.5 86 90 A I - 0 0 2 -7,-2.0 -7,-0.1 -10,-1.1 5,-0.1 -0.367 56.1-108.2 -55.7 130.3 5.6 -13.1 8.6 87 91 A P > - 0 0 72 0, 0.0 4,-2.4 0, 0.0 3,-0.2 -0.299 22.6-114.2 -62.4 150.4 7.3 -16.5 8.0 88 92 A D H > S+ 0 0 58 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.897 117.7 45.9 -50.2 -49.5 10.9 -16.9 9.1 89 93 A A H > S+ 0 0 72 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.836 110.6 53.5 -66.0 -33.5 12.1 -17.3 5.5 90 94 A A H > S+ 0 0 29 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.883 107.9 51.2 -68.1 -37.9 9.9 -14.4 4.3 91 95 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.921 108.1 52.1 -64.0 -45.5 11.6 -12.2 7.0 92 96 A V H X S+ 0 0 29 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.938 112.7 44.9 -55.4 -50.0 15.1 -13.2 5.8 93 97 A N H X S+ 0 0 122 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.876 114.6 47.9 -62.6 -42.6 14.2 -12.3 2.2 94 98 A A H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.921 111.8 49.4 -66.5 -44.9 12.6 -9.0 3.2 95 99 A V H X S+ 0 0 0 -4,-3.1 4,-3.2 1,-0.2 5,-0.2 0.923 110.7 51.3 -61.0 -41.6 15.4 -8.0 5.4 96 100 A A H X S+ 0 0 56 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.935 111.3 48.1 -60.6 -44.8 17.9 -8.8 2.6 97 101 A F H X S+ 0 0 95 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.928 115.5 42.2 -62.7 -46.6 15.9 -6.7 0.2 98 102 A V H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 -2,-0.2 0.908 113.3 54.0 -68.6 -38.1 15.7 -3.7 2.6 99 103 A R H X S+ 0 0 87 -4,-3.2 4,-3.2 -5,-0.3 5,-0.2 0.922 106.7 51.7 -59.9 -44.6 19.3 -4.1 3.6 100 104 A A H X S+ 0 0 42 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.895 111.6 46.3 -59.3 -41.8 20.4 -4.0 -0.0 101 105 A A H X S+ 0 0 1 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.920 113.0 50.8 -67.3 -42.0 18.5 -0.8 -0.6 102 106 A L H X S+ 0 0 3 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.955 112.3 45.7 -57.7 -52.5 19.9 0.7 2.6 103 107 A E H < S+ 0 0 78 -4,-3.2 4,-0.5 1,-0.2 -1,-0.2 0.860 110.7 52.5 -61.3 -37.7 23.5 -0.2 1.6 104 108 A R H >X S+ 0 0 121 -4,-2.1 4,-1.2 -5,-0.2 3,-1.2 0.916 110.5 49.3 -63.3 -43.7 23.0 1.2 -1.9 105 109 A L H 3X S+ 0 0 18 -4,-2.4 4,-2.7 1,-0.3 3,-0.3 0.884 104.7 57.9 -61.6 -40.7 21.7 4.4 -0.3 106 110 A Q H 3< S+ 0 0 60 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.597 100.7 58.4 -67.9 -10.1 24.8 4.5 2.0 107 111 A Q H <4 S+ 0 0 164 -3,-1.2 3,-0.3 -4,-0.5 -1,-0.2 0.866 110.5 41.3 -81.8 -42.9 26.9 4.5 -1.2 108 112 A Q H < S+ 0 0 155 -4,-1.2 2,-0.5 1,-0.3 -2,-0.2 0.889 128.6 29.2 -70.8 -43.7 25.3 7.7 -2.4 109 113 A Q S >< S- 0 0 133 -4,-2.7 3,-2.3 1,-0.2 -1,-0.3 -0.825 79.4-151.4-125.7 93.0 25.2 9.4 1.0 110 114 A A T 3 S+ 0 0 75 -2,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.712 89.3 35.7 -26.1 -62.1 28.1 8.2 3.2 111 115 A D T 3 S+ 0 0 150 -4,-0.0 -1,-0.3 2,-0.0 2,-0.1 0.006 80.3 141.4 -95.6 33.4 26.6 8.6 6.7 112 116 A F < + 0 0 25 -3,-2.3 2,-0.3 -6,-0.1 -6,-0.1 -0.488 21.4 157.5 -71.8 142.4 23.0 7.7 5.9 113 117 A N - 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