==== 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 2GCA . COMPND 2 MOLECULE: FOLYLPOLYGLUTAMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR C.A.SMITH,J.A.CROSS,A.L.BOGNAR,X.SUN . 410 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 286 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 6.8 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 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 0 0 0 0 3 2 0 2 0 0 3 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 4 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 PARALLEL BRIDGES PER LADDER . 0 2 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 86 0, 0.0 2,-0.2 0, 0.0 99,-0.1 0.000 360.0 360.0 360.0 155.3 22.0 -10.7 6.3 2 2 A N > - 0 0 78 1,-0.0 4,-2.6 94,-0.0 3,-0.2 -0.527 360.0 -85.6-102.4 175.0 19.7 -13.1 8.2 3 3 A Y H > S+ 0 0 45 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.902 127.7 51.8 -46.1 -51.6 16.8 -12.1 10.5 4 4 A T H > S+ 0 0 102 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.898 111.9 43.4 -53.8 -51.4 19.1 -11.7 13.5 5 5 A E H > S+ 0 0 97 -3,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.917 113.6 55.0 -61.9 -43.1 21.6 -9.3 11.7 6 6 A T H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.887 111.4 40.9 -56.3 -48.6 18.6 -7.5 10.2 7 7 A V H X S+ 0 0 22 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.894 116.1 50.8 -69.9 -40.8 16.9 -6.7 13.5 8 8 A A H X S+ 0 0 51 -4,-2.3 4,-0.6 -5,-0.3 -2,-0.2 0.881 108.3 54.5 -63.0 -37.9 20.2 -6.0 15.1 9 9 A Y H >< S+ 0 0 40 -4,-2.9 3,-0.9 1,-0.2 4,-0.5 0.903 104.3 53.0 -63.0 -43.1 20.9 -3.6 12.2 10 10 A I H >< S+ 0 0 3 -4,-1.8 3,-0.8 1,-0.2 -1,-0.2 0.874 109.0 49.5 -61.8 -38.1 17.6 -1.7 12.7 11 11 A H H 3< S+ 0 0 84 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.574 95.4 73.9 -79.7 -7.5 18.5 -1.0 16.4 12 12 A S T << + 0 0 91 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.680 69.0 120.6 -78.3 -18.4 22.0 0.2 15.5 13 13 A F < - 0 0 25 -3,-0.8 107,-0.2 -4,-0.5 106,-0.1 -0.088 69.3 -98.4 -51.2 144.9 20.7 3.5 14.2 14 14 A P - 0 0 50 0, 0.0 2,-1.0 0, 0.0 106,-0.4 -0.162 28.5-108.3 -65.5 154.9 21.9 6.7 15.8 15 15 A R + 0 0 107 104,-0.1 2,-0.3 105,-0.1 104,-0.1 -0.748 54.2 155.2 -88.6 97.9 20.1 8.8 18.4 16 16 A L + 0 0 79 -2,-1.0 2,-0.2 3,-0.0 3,-0.1 -0.777 6.6 148.8-117.8 164.3 19.0 12.0 16.6 17 17 A A + 0 0 73 -2,-0.3 -2,-0.0 1,-0.2 102,-0.0 -0.810 29.2 84.6-164.6-154.7 16.2 14.3 17.5 18 18 A K + 0 0 203 -2,-0.2 -1,-0.2 1,-0.1 2,-0.2 0.898 51.9 142.4 36.4 86.6 14.9 17.8 17.5 19 19 A T - 0 0 40 131,-0.1 -1,-0.1 -3,-0.1 5,-0.0 -0.614 30.3-179.1-154.8 86.5 13.4 18.1 14.0 20 20 A G S S+ 0 0 62 -2,-0.2 2,-0.2 2,-0.1 -1,-0.1 0.697 77.4 68.6 -59.1 -16.0 10.2 20.0 13.5 21 21 A D S S- 0 0 84 -3,-0.1 3,-0.1 1,-0.1 -2,-0.0 -0.464 74.8-144.5 -97.8 171.0 10.6 18.9 9.9 22 22 A H > + 0 0 33 -2,-0.2 4,-2.7 1,-0.1 5,-0.2 0.028 61.0 122.5-122.5 23.3 10.3 15.5 8.4 23 23 A R H > + 0 0 157 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.830 67.8 57.9 -55.9 -39.5 13.1 16.1 5.8 24 24 A R H > S+ 0 0 39 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.983 115.4 32.6 -56.4 -63.1 15.1 13.1 7.0 25 25 A I H > S+ 0 0 1 1,-0.2 4,-4.2 2,-0.2 5,-0.2 0.852 116.7 58.5 -65.1 -34.4 12.5 10.5 6.4 26 26 A L H X S+ 0 0 34 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.885 104.8 50.9 -62.2 -38.6 11.1 12.4 3.4 27 27 A T H X S+ 0 0 37 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.953 115.5 42.6 -62.3 -46.2 14.5 12.2 1.8 28 28 A L H X S+ 0 0 0 -4,-1.9 4,-1.1 1,-0.2 -2,-0.2 0.936 112.1 52.2 -65.5 -49.3 14.4 8.4 2.5 29 29 A L H ><>S+ 0 0 0 -4,-4.2 5,-2.0 1,-0.2 3,-0.5 0.879 105.5 57.8 -55.2 -39.4 10.8 8.0 1.4 30 30 A H H ><5S+ 0 0 133 -4,-2.4 3,-2.2 1,-0.3 -1,-0.2 0.953 104.4 49.0 -56.3 -52.6 11.7 9.7 -1.8 31 31 A A H 3<5S+ 0 0 31 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.736 108.1 58.2 -60.1 -21.1 14.3 7.2 -2.6 32 32 A L T <<5S- 0 0 10 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.118 127.6 -98.0 -95.1 20.5 11.7 4.6 -1.8 33 33 A G T < 5 - 0 0 53 -3,-2.2 -3,-0.2 1,-0.2 -2,-0.2 0.847 58.5 -84.4 69.1 33.8 9.3 5.9 -4.5 34 34 A N > < + 0 0 38 -5,-2.0 3,-1.6 -4,-0.2 -1,-0.2 0.826 62.1 172.1 36.0 56.6 7.2 7.9 -2.0 35 35 A P G > + 0 0 2 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.813 68.6 71.6 -63.2 -25.7 5.0 5.1 -0.9 36 36 A Q G 3 S+ 0 0 5 1,-0.3 121,-0.4 120,-0.0 -2,-0.1 0.676 92.1 58.8 -63.5 -16.5 3.5 7.4 1.9 37 37 A Q G < S+ 0 0 148 -3,-1.6 -1,-0.3 119,-0.1 2,-0.3 0.470 99.0 72.2 -91.4 -2.3 1.7 9.3 -0.9 38 38 A Q S < S+ 0 0 103 -3,-2.0 95,-0.0 -4,-0.2 -4,-0.0 -0.770 85.6 11.1-112.8 158.7 -0.2 6.2 -2.2 39 39 A G S S- 0 0 46 -2,-0.3 2,-0.3 100,-0.0 100,-0.1 -0.167 89.7 -56.0 75.8-171.2 -3.1 4.2 -0.8 40 40 A R E -a 139 0A 121 98,-0.6 100,-1.6 97,-0.3 2,-0.3 -0.836 48.0-172.0-113.4 149.4 -5.4 4.9 2.2 41 41 A Y E -a 140 0A 4 -2,-0.3 118,-3.4 116,-0.3 119,-0.8 -0.966 20.6-157.2-141.0 155.1 -4.6 5.7 5.8 42 42 A I E -ab 141 160A 0 98,-1.9 100,-2.8 -2,-0.3 2,-0.6 -0.993 23.5-148.7-128.8 118.1 -6.2 6.2 9.2 43 43 A H E -ab 142 161A 0 117,-2.2 119,-3.4 -2,-0.4 2,-0.5 -0.822 15.6-171.8 -97.7 119.9 -4.0 8.2 11.6 44 44 A V E +ab 143 162A 0 98,-3.7 100,-3.4 -2,-0.6 2,-0.3 -0.928 14.0 152.3-119.0 127.6 -4.3 7.4 15.3 45 45 A T E + b 0 163A 0 117,-2.4 119,-1.8 -2,-0.5 2,-0.2 -0.934 6.4 134.0-141.0 163.8 -2.8 9.2 18.3 46 46 A G - 0 0 2 -2,-0.3 4,-0.2 117,-0.2 120,-0.2 -0.772 54.1-112.0 162.3 154.4 -3.6 9.7 21.9 47 47 A T S S+ 0 0 11 118,-3.1 2,-0.4 1,-0.3 119,-0.1 0.985 105.3 7.2 -69.4 -57.4 -2.0 9.6 25.3 48 48 A N S S+ 0 0 52 1,-0.1 -1,-0.3 117,-0.1 -3,-0.0 -0.992 128.6 30.6-127.0 130.4 -3.8 6.5 26.6 49 49 A G S > S+ 0 0 17 -2,-0.4 4,-2.6 -3,-0.2 5,-0.2 0.245 77.2 110.3 111.3 -14.2 -6.0 4.4 24.3 50 50 A K H > S+ 0 0 31 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.916 81.8 47.4 -61.6 -45.0 -4.4 4.9 20.9 51 51 A G H > S+ 0 0 10 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.928 114.6 46.6 -61.6 -45.4 -3.1 1.3 20.7 52 52 A S H > S+ 0 0 5 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.917 113.5 47.5 -63.2 -47.3 -6.5 -0.2 21.8 53 53 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 3,-0.2 0.965 112.2 48.9 -59.9 -53.8 -8.5 2.0 19.4 54 54 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.879 110.2 51.5 -54.6 -42.8 -6.3 1.3 16.4 55 55 A N H X S+ 0 0 11 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.876 113.0 45.8 -64.0 -37.1 -6.4 -2.5 17.1 56 56 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 -3,-0.2 -2,-0.2 0.858 109.6 54.7 -74.9 -34.2 -10.2 -2.3 17.2 57 57 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.955 109.4 47.8 -61.7 -49.9 -10.4 -0.2 14.0 58 58 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.934 108.9 52.3 -57.5 -51.3 -8.4 -2.8 12.1 59 59 A H H X S+ 0 0 29 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.932 109.8 48.8 -52.9 -49.9 -10.4 -5.8 13.2 60 60 A V H X S+ 0 0 0 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.923 113.7 46.3 -57.0 -46.8 -13.7 -4.2 12.2 61 61 A L H <>S+ 0 0 0 -4,-2.2 5,-1.8 1,-0.2 3,-0.3 0.845 112.4 50.8 -65.8 -34.1 -12.3 -3.3 8.8 62 62 A E H ><5S+ 0 0 36 -4,-2.6 3,-2.1 1,-0.2 -2,-0.2 0.934 106.3 54.1 -67.3 -45.9 -10.8 -6.7 8.3 63 63 A A H 3<5S+ 0 0 30 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.644 102.7 59.7 -62.4 -16.7 -14.0 -8.5 9.1 64 64 A S T 3<5S- 0 0 19 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.483 129.0 -92.9 -91.2 -4.6 -15.8 -6.4 6.5 65 65 A G T < 5S+ 0 0 55 -3,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.518 82.0 129.4 109.0 6.8 -13.5 -7.8 3.8 66 66 A L < - 0 0 11 -5,-1.8 2,-0.8 71,-0.0 -1,-0.3 -0.679 58.5-126.3 -96.8 150.4 -10.6 -5.3 3.6 67 67 A T - 0 0 54 -2,-0.3 71,-2.2 69,-0.1 72,-1.2 -0.860 38.0-164.3 -93.0 111.9 -6.9 -6.2 3.7 68 68 A V E -c 139 0A 0 -2,-0.8 18,-3.6 70,-0.2 19,-0.4 -0.885 15.8-153.4-112.0 130.1 -5.6 -3.9 6.5 69 69 A G E -cD 140 85A 0 70,-2.6 72,-2.8 -2,-0.5 2,-0.4 -0.710 14.6-161.6 -92.5 145.8 -2.1 -3.0 7.4 70 70 A L E -cD 141 84A 2 14,-3.3 14,-2.6 -2,-0.3 2,-0.6 -0.990 11.9-173.3-135.8 126.0 -1.4 -2.1 11.0 71 71 A Y E +cD 142 83A 4 70,-2.2 72,-1.9 -2,-0.4 2,-0.2 -0.935 29.0 142.3-119.7 106.2 1.6 -0.2 12.4 72 72 A T - 0 0 18 10,-1.4 73,-0.1 -2,-0.6 -2,-0.0 -0.789 33.5 -95.9-135.3 179.5 1.8 -0.1 16.2 73 73 A S S S+ 0 0 51 -2,-0.2 2,-0.1 1,-0.1 -22,-0.1 -0.968 71.6 24.2-160.9 149.4 4.1 -0.2 19.2 74 74 A P - 0 0 65 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.607 66.7-131.7 -92.0-174.2 5.4 -1.7 21.2 75 75 A F - 0 0 74 1,-0.2 4,-0.1 -2,-0.1 329,-0.1 -0.702 13.5-167.4 -93.7 144.8 5.7 -5.4 20.5 76 76 A I S S+ 0 0 7 -2,-0.3 332,-0.2 2,-0.3 -1,-0.2 0.900 82.4 6.6 -93.8 -62.0 4.7 -8.0 23.0 77 77 A M S S+ 0 0 44 1,-0.3 2,-0.3 330,-0.1 -2,-0.1 0.946 130.7 4.4 -87.4 -63.5 6.1 -11.3 21.8 78 78 A R > - 0 0 117 1,-0.1 3,-1.1 0, 0.0 -1,-0.3 -0.825 63.4-117.7-125.4 164.6 8.2 -10.4 18.7 79 79 A F G > S+ 0 0 17 -2,-0.3 3,-2.4 1,-0.3 4,-0.3 0.835 108.1 71.2 -65.6 -35.8 9.5 -7.4 16.8 80 80 A N G > S+ 0 0 5 1,-0.3 10,-1.4 2,-0.2 3,-1.2 0.668 81.1 77.6 -55.6 -17.3 7.6 -8.5 13.7 81 81 A E G < S+ 0 0 45 -3,-1.1 -1,-0.3 1,-0.2 -9,-0.2 0.521 75.3 75.0 -73.7 -5.1 4.4 -7.5 15.6 82 82 A R G < S+ 0 0 20 -3,-2.4 -10,-1.4 1,-0.2 2,-0.5 0.756 101.6 41.3 -75.9 -26.0 5.2 -3.9 14.8 83 83 A I E < S+D 71 0A 6 -3,-1.2 7,-1.8 -4,-0.3 2,-0.4 -0.943 75.6 167.3-128.0 109.0 4.0 -4.4 11.2 84 84 A M E -DE 70 89A 26 -14,-2.6 -14,-3.3 -2,-0.5 2,-0.5 -0.933 24.9-160.1-125.7 146.6 0.9 -6.5 10.6 85 85 A I E > S-DE 69 88A 27 3,-1.7 3,-0.8 -2,-0.4 -16,-0.3 -0.990 91.8 -10.9-121.7 117.6 -1.3 -7.1 7.6 86 86 A D T 3 S- 0 0 63 -18,-3.6 -1,-0.2 -2,-0.5 -17,-0.1 0.904 131.4 -57.6 56.8 42.9 -4.7 -8.5 8.7 87 87 A H T 3 S+ 0 0 37 -19,-0.4 -1,-0.2 1,-0.2 -18,-0.1 0.739 109.1 126.3 59.1 30.1 -3.2 -9.0 12.2 88 88 A E E < -E 85 0A 139 -3,-0.8 -3,-1.7 -8,-0.0 -1,-0.2 -0.966 61.7-125.1-117.0 116.3 -0.4 -11.2 10.9 89 89 A P E -E 84 0A 43 0, 0.0 -5,-0.2 0, 0.0 -8,-0.2 -0.252 41.4 -87.9 -57.2 148.1 3.1 -10.1 11.9 90 90 A I - 0 0 4 -7,-1.8 5,-0.1 -10,-1.4 -8,-0.1 -0.343 50.6-107.9 -59.6 130.7 5.5 -9.6 9.0 91 91 A P > - 0 0 76 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.269 22.1-120.1 -60.3 148.2 7.3 -12.9 8.1 92 92 A D H > S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.918 114.5 48.7 -53.2 -49.2 10.9 -13.1 9.1 93 93 A A H > S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.869 110.6 51.2 -61.1 -38.5 12.0 -13.7 5.5 94 94 A A H > S+ 0 0 25 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.829 109.1 51.5 -67.7 -32.6 9.8 -10.8 4.3 95 95 A L H X S+ 0 0 2 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.870 105.7 55.3 -72.0 -36.4 11.5 -8.6 6.9 96 96 A V H X S+ 0 0 31 -4,-2.1 4,-1.7 -5,-0.2 -2,-0.2 0.901 111.1 44.7 -63.0 -41.1 14.9 -9.6 5.7 97 97 A N H X S+ 0 0 121 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.934 113.9 47.8 -68.6 -47.5 14.0 -8.5 2.1 98 98 A A H X S+ 0 0 2 -4,-2.1 4,-3.0 2,-0.2 5,-0.3 0.951 111.5 49.8 -58.8 -52.1 12.4 -5.2 3.1 99 99 A V H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.920 112.4 49.0 -52.4 -46.3 15.3 -4.2 5.4 100 100 A A H X S+ 0 0 46 -4,-1.7 4,-1.8 -5,-0.3 -1,-0.2 0.872 111.4 49.0 -63.4 -38.6 17.7 -5.0 2.6 101 101 A F H X S+ 0 0 86 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.942 113.0 45.8 -67.9 -46.4 15.7 -2.9 0.1 102 102 A V H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.748 110.7 57.4 -67.9 -21.0 15.5 0.1 2.4 103 103 A R H X S+ 0 0 81 -4,-1.5 4,-3.2 -5,-0.3 -1,-0.2 0.896 103.9 48.4 -76.2 -42.2 19.2 -0.3 3.1 104 104 A A H X S+ 0 0 37 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.887 112.8 50.3 -63.9 -38.9 20.4 -0.1 -0.5 105 105 A A H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.943 111.5 48.3 -62.6 -48.0 18.2 3.0 -0.8 106 106 A L H X S+ 0 0 2 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.952 112.3 48.7 -55.9 -53.4 19.7 4.4 2.3 107 107 A E H X S+ 0 0 92 -4,-3.2 4,-0.8 1,-0.2 -1,-0.2 0.852 105.5 56.0 -58.6 -39.5 23.2 3.7 1.1 108 108 A R H >< S+ 0 0 113 -4,-2.4 3,-1.0 1,-0.2 4,-0.5 0.942 109.1 50.1 -57.2 -46.3 22.7 5.2 -2.3 109 109 A L H >X S+ 0 0 26 -4,-1.9 4,-3.1 1,-0.3 3,-1.1 0.843 104.9 54.3 -60.9 -39.4 21.7 8.4 -0.5 110 110 A Q H 3< S+ 0 0 64 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.653 100.1 63.7 -71.9 -13.0 24.8 8.5 1.8 111 111 A Q T << S+ 0 0 164 -3,-1.0 -1,-0.3 -4,-0.8 3,-0.2 0.679 114.0 32.2 -81.7 -18.7 26.9 8.3 -1.4 112 112 A Q T <4 S+ 0 0 151 -3,-1.1 2,-0.8 -4,-0.5 -2,-0.2 0.824 131.0 33.0-100.2 -50.5 25.5 11.7 -2.4 113 113 A Q S >< S- 0 0 114 -4,-3.1 3,-2.4 1,-0.2 -1,-0.2 -0.834 76.7-163.6-110.5 91.3 25.1 13.3 1.1 114 114 A A T 3 S+ 0 0 81 -2,-0.8 -1,-0.2 1,-0.3 -4,-0.1 0.787 85.3 40.6 -42.8 -45.0 28.0 11.8 3.1 115 115 A D T 3 S+ 0 0 158 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.268 85.0 126.0 -95.1 13.8 26.6 12.6 6.5 116 116 A F < + 0 0 10 -3,-2.4 2,-0.3 -7,-0.2 -6,-0.0 -0.464 30.1 145.4 -72.0 141.6 23.0 11.8 5.8 117 117 A N - 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