==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 13-MAR-06 2GCB . COMPND 2 MOLECULE: FOLYLPOLYGLUTAMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR C.A.SMITH,J.A.CROSS,A.L.BOGNAR,X.SUN . 407 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17790.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 68.3 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 . 29 7.1 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 . 28 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 33.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 1 3 0 2 0 0 3 0 1 0 1 0 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 1 1 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 99,-0.1 0.000 360.0 360.0 360.0 152.2 22.1 -13.9 6.5 2 2 A N > - 0 0 78 1,-0.0 4,-2.0 94,-0.0 5,-0.1 -0.275 360.0 -82.6 -92.0-173.8 20.0 -16.6 8.1 3 3 A Y H > S+ 0 0 48 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.944 128.6 47.6 -57.5 -50.5 17.0 -15.9 10.3 4 4 A T H > S+ 0 0 103 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.903 112.8 46.3 -59.5 -46.4 19.0 -15.4 13.4 5 5 A E H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.859 110.3 57.6 -65.8 -32.5 21.6 -13.0 11.9 6 6 A T H X S+ 0 0 0 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.922 107.7 43.9 -62.7 -47.8 18.7 -11.2 10.3 7 7 A V H X S+ 0 0 24 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.906 113.3 52.4 -65.6 -40.5 17.0 -10.4 13.6 8 8 A A H X S+ 0 0 59 -4,-2.1 4,-0.6 1,-0.2 -2,-0.2 0.884 106.4 54.9 -61.6 -38.7 20.3 -9.4 15.1 9 9 A Y H >< S+ 0 0 46 -4,-2.2 3,-0.7 1,-0.2 4,-0.4 0.897 106.2 50.7 -61.2 -42.5 20.9 -7.1 12.1 10 10 A I H >< S+ 0 0 3 -4,-1.7 3,-0.9 1,-0.2 -1,-0.2 0.876 110.0 49.8 -64.2 -39.5 17.6 -5.3 12.8 11 11 A H H 3< S+ 0 0 89 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.549 98.5 69.3 -78.0 -7.2 18.4 -4.8 16.5 12 12 A S T << S+ 0 0 76 -3,-0.7 -1,-0.2 -4,-0.6 -2,-0.2 0.612 71.0 120.9 -86.3 -12.5 21.9 -3.4 15.7 13 13 A F < - 0 0 11 -3,-0.9 107,-0.3 -4,-0.4 106,-0.1 -0.170 66.8-103.5 -56.1 144.3 20.5 -0.2 14.2 14 14 A P - 0 0 28 0, 0.0 2,-1.5 0, 0.0 106,-0.3 -0.247 18.8-117.0 -70.0 152.7 21.6 3.2 15.8 15 15 A R - 0 0 202 104,-0.1 3,-0.1 105,-0.1 2,-0.1 -0.654 44.3-165.9 -88.0 78.7 19.6 5.4 18.1 16 16 A L - 0 0 48 -2,-1.5 103,-0.1 1,-0.1 -3,-0.0 -0.388 29.2 -85.6 -72.1 146.7 19.5 8.4 15.7 17 17 A A - 0 0 76 1,-0.1 -1,-0.1 -2,-0.1 2,-0.1 -0.029 47.6-105.7 -47.7 148.1 18.5 11.9 17.0 18 18 A K + 0 0 163 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.457 44.4 176.8 -76.1 151.8 14.8 12.7 17.1 19 19 A T - 0 0 54 131,-0.2 0, 0.0 2,-0.2 0, 0.0 -0.964 40.1-124.1-151.1 163.9 13.5 15.1 14.4 20 20 A G S S+ 0 0 59 -2,-0.3 2,-0.1 2,-0.0 -1,-0.1 0.746 90.8 70.0 -83.0 -24.7 10.2 16.6 13.3 21 21 A D S S- 0 0 83 1,-0.1 -2,-0.2 -3,-0.0 3,-0.1 -0.351 72.0-140.3 -90.0 171.8 10.5 15.3 9.8 22 22 A H > + 0 0 30 1,-0.1 4,-2.8 -2,-0.1 5,-0.2 -0.046 58.8 129.0-117.9 26.2 10.4 11.8 8.3 23 23 A R H > + 0 0 157 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.848 68.9 50.1 -54.3 -42.8 13.2 12.4 5.9 24 24 A R H > S+ 0 0 44 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.985 116.3 39.4 -61.5 -58.7 15.3 9.3 6.8 25 25 A I H > S+ 0 0 0 1,-0.2 4,-3.3 2,-0.2 -2,-0.2 0.872 116.8 52.9 -59.5 -35.9 12.4 6.8 6.6 26 26 A L H X S+ 0 0 40 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.897 106.3 52.1 -67.4 -39.5 11.1 8.6 3.5 27 27 A T H X S+ 0 0 34 -4,-2.5 4,-1.5 -5,-0.2 -1,-0.2 0.887 115.3 42.1 -63.3 -38.7 14.5 8.4 1.8 28 28 A L H X S+ 0 0 0 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.924 113.8 50.6 -73.5 -45.8 14.5 4.6 2.5 29 29 A L H ><>S+ 0 0 0 -4,-3.3 5,-2.7 1,-0.2 3,-0.6 0.887 108.1 54.4 -59.8 -37.4 10.9 4.2 1.5 30 30 A H H ><5S+ 0 0 130 -4,-2.8 3,-2.2 1,-0.3 -1,-0.2 0.940 105.6 51.5 -61.1 -45.7 11.6 6.1 -1.7 31 31 A A H 3<5S+ 0 0 28 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.692 108.7 54.1 -63.8 -17.5 14.4 3.6 -2.5 32 32 A L T <<5S- 0 0 13 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.252 128.0 -98.2 -98.4 9.2 11.8 0.9 -1.9 33 33 A G T < 5 - 0 0 48 -3,-2.2 -3,-0.2 1,-0.2 -2,-0.1 0.769 57.3 -84.1 81.4 25.9 9.3 2.4 -4.4 34 34 A N > < + 0 0 34 -5,-2.7 3,-1.5 -8,-0.2 4,-0.4 0.893 60.0 175.1 41.3 60.8 7.2 4.3 -1.9 35 35 A P G > S+ 0 0 4 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.728 70.6 71.3 -66.3 -19.2 5.0 1.3 -1.0 36 36 A Q G 3 S+ 0 0 7 1,-0.2 121,-0.4 -7,-0.1 -2,-0.1 0.601 89.8 59.6 -72.5 -12.8 3.3 3.5 1.7 37 37 A Q G < S+ 0 0 136 -3,-1.5 -1,-0.2 119,-0.1 2,-0.2 0.659 99.6 71.7 -87.4 -17.9 1.5 5.5 -1.0 38 38 A Q S < S+ 0 0 63 -3,-0.9 95,-0.0 -4,-0.4 -4,-0.0 -0.569 89.0 9.8 -98.3 160.7 -0.2 2.4 -2.4 39 39 A G S S- 0 0 58 -2,-0.2 2,-0.3 94,-0.1 100,-0.1 -0.221 90.1 -60.5 73.7-162.8 -3.0 0.4 -0.9 40 40 A R - 0 0 123 97,-0.3 100,-2.1 98,-0.3 2,-0.3 -0.909 45.0-171.4-125.8 151.3 -5.2 1.2 2.1 41 41 A Y E -a 140 0A 8 -2,-0.3 118,-3.2 116,-0.2 119,-0.8 -0.967 21.1-153.1-142.5 156.3 -4.5 1.8 5.7 42 42 A I E -ab 141 160A 0 98,-2.1 100,-3.2 -2,-0.3 2,-0.6 -0.989 25.7-148.7-126.7 115.5 -6.1 2.3 9.1 43 43 A H E -ab 142 161A 0 117,-2.0 119,-2.6 -2,-0.5 2,-0.4 -0.785 16.8-171.9 -93.2 123.7 -3.9 4.4 11.4 44 44 A V E +ab 143 162A 0 98,-3.9 100,-3.6 -2,-0.6 2,-0.3 -0.933 13.3 153.4-122.8 136.7 -4.1 3.7 15.1 45 45 A T E + b 0 163A 0 117,-2.4 119,-2.2 -2,-0.4 2,-0.2 -0.943 6.3 133.5-147.5 168.3 -2.7 5.4 18.2 46 46 A G - 0 0 1 -2,-0.3 120,-0.2 117,-0.2 4,-0.2 -0.663 56.0-110.1 154.7 150.0 -3.4 5.8 21.9 47 47 A T S S+ 0 0 14 118,-2.1 2,-0.3 1,-0.3 119,-0.1 0.936 106.1 1.8 -66.1 -47.1 -1.6 5.6 25.2 48 48 A N S S+ 0 0 61 117,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 -0.987 126.7 38.1-139.8 145.0 -3.5 2.5 26.1 49 49 A G S > S+ 0 0 13 -2,-0.3 4,-2.7 -3,-0.1 5,-0.3 0.232 79.6 114.1 99.1 -13.8 -6.1 0.5 24.1 50 50 A K H > S+ 0 0 20 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.934 80.9 37.5 -54.1 -55.7 -4.1 1.1 20.9 51 51 A S H > S+ 0 0 18 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.823 115.1 55.1 -69.6 -32.7 -3.2 -2.5 20.3 52 52 A T H > S+ 0 0 13 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.936 112.4 42.2 -66.6 -46.7 -6.5 -3.9 21.6 53 53 A A H X S+ 0 0 0 -4,-2.7 4,-3.1 2,-0.2 5,-0.2 0.956 114.8 50.7 -64.4 -50.7 -8.5 -1.7 19.1 54 54 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.908 111.1 48.5 -53.7 -46.3 -6.1 -2.4 16.2 55 55 A N H X S+ 0 0 17 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.918 113.7 46.5 -62.5 -43.6 -6.3 -6.2 16.8 56 56 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.914 109.1 54.0 -66.0 -44.2 -10.1 -6.2 17.0 57 57 A I H X S+ 0 0 0 -4,-3.1 4,-2.5 1,-0.2 5,-0.2 0.919 110.1 49.3 -54.7 -44.7 -10.4 -4.0 13.9 58 58 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.921 109.8 49.0 -61.7 -47.8 -8.3 -6.5 12.0 59 59 A H H X S+ 0 0 20 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.897 112.8 48.9 -60.6 -41.7 -10.3 -9.6 13.1 60 60 A V H X S+ 0 0 0 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.947 114.7 42.6 -63.9 -50.5 -13.5 -7.9 12.2 61 61 A L H <>S+ 0 0 0 -4,-2.5 5,-1.8 1,-0.2 3,-0.3 0.849 112.1 55.6 -66.1 -33.3 -12.3 -6.8 8.7 62 62 A E H ><5S+ 0 0 36 -4,-2.6 3,-1.3 -5,-0.2 -1,-0.2 0.901 105.5 51.8 -64.8 -39.6 -10.7 -10.2 8.2 63 63 A A H 3<5S+ 0 0 33 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.710 101.2 62.4 -69.6 -20.6 -14.1 -11.9 8.9 64 64 A S T 3<5S- 0 0 17 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.526 128.5 -92.5 -82.3 -6.4 -15.8 -9.7 6.3 65 65 A G T < 5S+ 0 0 57 -3,-1.3 2,-0.2 1,-0.3 -3,-0.2 0.458 83.9 126.4 111.8 2.6 -13.6 -11.3 3.6 66 66 A L < - 0 0 11 -5,-1.8 2,-0.7 71,-0.0 -1,-0.3 -0.617 60.2-124.3 -95.2 154.2 -10.6 -8.9 3.4 67 67 A T - 0 0 55 -2,-0.2 71,-1.6 69,-0.1 72,-1.3 -0.875 36.7-160.1 -94.8 115.8 -6.9 -9.7 3.7 68 68 A V E -c 139 0A 0 -2,-0.7 18,-3.2 70,-0.2 19,-0.4 -0.871 13.2-154.4-110.2 128.6 -5.6 -7.6 6.5 69 69 A G E -cD 140 85A 0 70,-3.0 72,-3.2 -2,-0.5 2,-0.4 -0.682 15.3-162.9 -92.0 148.3 -2.1 -6.5 7.3 70 70 A L E -cD 141 84A 0 14,-2.8 14,-2.7 -2,-0.3 2,-0.6 -0.965 15.4-171.6-141.6 123.4 -1.2 -5.7 10.9 71 71 A Y E +cD 142 83A 11 70,-2.3 72,-1.7 -2,-0.4 2,-0.3 -0.941 35.0 148.9-111.5 107.9 1.7 -3.8 12.3 72 72 A T - 0 0 21 10,-2.4 -2,-0.0 -2,-0.6 73,-0.0 -0.839 56.3-107.2-139.5 172.8 1.6 -4.0 16.1 73 73 A S - 0 0 61 -2,-0.3 9,-0.1 72,-0.0 -22,-0.1 -0.891 48.4-148.4 -99.9 101.6 3.5 -4.2 19.4 74 74 A P - 0 0 35 0, 0.0 8,-0.1 0, 0.0 -23,-0.0 -0.261 20.1-149.2 -72.2 159.4 3.1 -7.8 20.4 75 75 A F S S+ 0 0 48 223,-0.1 2,-0.4 6,-0.1 326,-0.2 0.780 89.8 75.0 -91.9 -39.0 2.8 -9.2 24.0 76 76 A I S S- 0 0 37 1,-0.1 5,-0.1 2,-0.1 322,-0.1 -0.619 89.2-137.7 -70.8 129.1 4.5 -12.4 22.8 77 77 A M + 0 0 135 -2,-0.4 2,-0.6 320,-0.1 -1,-0.1 0.144 63.2 118.4 -82.8 21.4 8.1 -11.3 22.5 78 78 A R > - 0 0 111 1,-0.1 3,-2.0 323,-0.0 4,-0.2 -0.783 64.5-135.3 -89.9 125.6 8.9 -13.0 19.2 79 79 A F G > S+ 0 0 17 -2,-0.6 3,-2.6 1,-0.3 4,-0.3 0.849 98.4 65.4 -43.2 -51.8 9.9 -10.4 16.5 80 80 A N G > S+ 0 0 3 1,-0.3 10,-1.3 2,-0.2 3,-1.1 0.734 86.9 74.3 -47.0 -27.6 7.8 -12.0 13.7 81 81 A E G < S+ 0 0 38 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.581 81.5 70.1 -66.2 -11.8 4.7 -11.2 15.7 82 82 A R G < S+ 0 0 70 -3,-2.6 -10,-2.4 1,-0.2 2,-0.5 0.789 98.6 47.2 -77.4 -29.6 4.9 -7.5 14.8 83 83 A I E < S+D 71 0A 2 -3,-1.1 7,-1.8 -4,-0.3 2,-0.3 -0.957 75.5 164.8-117.1 113.3 4.1 -7.9 11.1 84 84 A M E -DE 70 89A 19 -14,-2.7 -14,-2.8 -2,-0.5 2,-0.4 -0.903 29.9-158.1-130.2 157.5 1.0 -10.0 10.4 85 85 A I E > S-DE 69 88A 17 3,-1.3 3,-1.3 -2,-0.3 -16,-0.2 -0.983 93.1 -11.6-132.5 117.1 -1.3 -10.8 7.5 86 86 A D T 3 S- 0 0 69 -18,-3.2 -1,-0.1 -2,-0.4 -17,-0.1 0.921 131.6 -57.8 54.5 44.8 -4.7 -12.2 8.6 87 87 A H T 3 S+ 0 0 40 -19,-0.4 -1,-0.3 1,-0.2 -18,-0.1 0.658 107.4 129.5 59.2 23.9 -3.0 -12.6 12.0 88 88 A E E < -E 85 0A 125 -3,-1.3 -3,-1.3 3,-0.0 -1,-0.2 -0.924 60.1-124.6-108.9 115.8 -0.2 -14.8 10.7 89 89 A P E -E 84 0A 20 0, 0.0 -5,-0.2 0, 0.0 -8,-0.2 -0.179 40.5 -88.7 -54.4 148.3 3.3 -13.6 11.8 90 90 A I - 0 0 2 -7,-1.8 -7,-0.1 -10,-1.3 5,-0.1 -0.413 53.0-110.1 -60.4 127.7 5.7 -13.0 8.9 91 91 A P > - 0 0 65 0, 0.0 4,-2.2 0, 0.0 3,-0.3 -0.274 19.7-117.6 -60.4 148.6 7.5 -16.3 8.2 92 92 A D H > S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.888 116.3 49.6 -52.4 -45.3 11.2 -16.6 9.1 93 93 A A H > S+ 0 0 72 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.827 111.9 48.0 -65.7 -33.9 12.1 -17.2 5.4 94 94 A A H > S+ 0 0 31 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.790 110.5 51.7 -77.2 -28.5 10.0 -14.2 4.3 95 95 A L H X S+ 0 0 2 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.910 108.1 52.4 -72.3 -41.2 11.6 -12.0 6.9 96 96 A V H X S+ 0 0 28 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.892 113.7 42.4 -60.1 -43.8 15.0 -13.0 5.8 97 97 A N H X S+ 0 0 117 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.893 115.1 49.6 -72.8 -38.9 14.3 -12.1 2.2 98 98 A A H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.948 111.0 49.2 -63.8 -47.4 12.5 -8.9 3.1 99 99 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.889 111.3 51.2 -58.3 -39.1 15.4 -7.8 5.4 100 100 A A H X S+ 0 0 48 -4,-1.6 4,-2.2 -5,-0.2 -1,-0.2 0.915 109.7 49.6 -65.9 -41.4 17.7 -8.6 2.5 101 101 A F H X S+ 0 0 94 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.942 113.8 43.8 -63.8 -47.8 15.7 -6.5 0.1 102 102 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.880 111.9 54.8 -66.0 -36.5 15.5 -3.5 2.3 103 103 A R H X S+ 0 0 88 -4,-2.3 4,-3.0 -5,-0.3 5,-0.2 0.921 105.0 52.1 -62.7 -44.9 19.2 -3.8 3.2 104 104 A A H X S+ 0 0 39 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.915 112.3 46.2 -57.5 -44.0 20.3 -3.7 -0.4 105 105 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.926 112.1 52.1 -62.7 -45.3 18.3 -0.5 -0.9 106 106 A L H X S+ 0 0 2 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.881 110.2 48.2 -58.0 -42.5 19.8 0.8 2.3 107 107 A E H X S+ 0 0 83 -4,-3.0 4,-0.8 2,-0.2 -1,-0.2 0.782 107.6 53.9 -72.8 -27.9 23.3 0.0 1.1 108 108 A R H X S+ 0 0 122 -4,-1.7 4,-0.6 -5,-0.2 -1,-0.2 0.897 110.4 49.6 -70.5 -38.4 22.7 1.7 -2.3 109 109 A L H >X S+ 0 0 10 -4,-2.1 4,-2.6 1,-0.2 3,-1.6 0.931 108.2 50.1 -63.3 -49.4 21.6 4.8 -0.4 110 110 A Q H 3< S+ 0 0 58 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.729 104.0 61.8 -63.8 -19.7 24.7 4.8 1.8 111 111 A Q H 3< S+ 0 0 176 -4,-0.8 -1,-0.3 -5,-0.2 3,-0.2 0.729 109.6 40.9 -76.3 -22.4 26.7 4.5 -1.4 112 112 A Q H << S+ 0 0 148 -3,-1.6 2,-0.5 -4,-0.6 -2,-0.2 0.894 132.9 19.6 -88.0 -53.7 25.2 7.9 -2.4 113 113 A Q S >< S- 0 0 96 -4,-2.6 3,-2.7 1,-0.1 -1,-0.3 -0.900 74.8-156.0-123.4 99.2 25.4 9.7 0.9 114 114 A A T 3 S+ 0 0 97 -2,-0.5 -1,-0.1 1,-0.3 -4,-0.1 0.715 89.8 53.6 -43.2 -35.9 27.9 7.9 3.2 115 115 A D T 3 S+ 0 0 102 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.396 80.9 125.8 -87.2 4.9 26.5 9.2 6.4 116 116 A F < + 0 0 11 -3,-2.7 2,-0.3 -7,-0.2 -6,-0.1 -0.409 27.6 136.7 -70.2 136.9 22.9 7.9 5.6 117 117 A N - 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