==== 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 2GC5 . COMPND 2 MOLECULE: FOLYLPOLYGLUTAMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI; . AUTHOR C.A.SMITH,J.A.CROSS,A.L.BOGNAR,X.SUN . 408 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18184.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 279 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 6.6 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 . 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 . 26 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 139 34.1 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 1 0 0 0 1 4 1 2 0 0 2 1 0 0 0 0 1 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 1 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 1 0 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 86 0, 0.0 98,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 151.0 22.3 -14.3 6.1 2 2 A N > - 0 0 80 1,-0.0 4,-2.0 93,-0.0 5,-0.1 -0.182 360.0 -86.5 -87.2-171.0 20.2 -16.9 7.7 3 3 A Y H > S+ 0 0 47 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.931 128.0 49.0 -65.3 -46.8 17.1 -16.3 9.9 4 4 A T H > S+ 0 0 105 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.926 113.9 45.2 -58.0 -47.1 19.2 -15.9 13.1 5 5 A E H > S+ 0 0 98 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.857 110.0 56.9 -66.6 -36.9 21.6 -13.5 11.5 6 6 A T H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.889 107.3 45.8 -59.7 -47.7 18.8 -11.5 9.9 7 7 A V H X S+ 0 0 22 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.882 113.2 51.4 -63.7 -40.2 17.0 -10.8 13.2 8 8 A A H X S+ 0 0 50 -4,-1.8 4,-0.6 2,-0.2 -2,-0.2 0.902 107.5 53.1 -64.1 -43.2 20.4 -9.8 14.7 9 9 A Y H >< S+ 0 0 43 -4,-2.7 3,-1.2 2,-0.2 4,-0.4 0.927 107.9 50.7 -54.2 -49.3 21.0 -7.5 11.7 10 10 A I H >< S+ 0 0 1 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.924 111.4 48.0 -55.6 -46.0 17.6 -5.8 12.4 11 11 A H H 3< S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.530 99.2 70.8 -73.3 -6.1 18.5 -5.4 16.1 12 12 A S T << S+ 0 0 93 -3,-1.2 -1,-0.2 -4,-0.6 -2,-0.2 0.565 71.4 117.8 -86.9 -11.8 21.9 -3.9 15.2 13 13 A F < - 0 0 19 -3,-1.1 106,-0.3 -4,-0.4 105,-0.1 -0.157 65.5-111.3 -63.6 149.7 20.5 -0.6 13.8 14 14 A P - 0 0 46 0, 0.0 2,-0.6 0, 0.0 105,-0.3 -0.460 16.1-123.8 -83.6 153.7 21.4 2.7 15.4 15 15 A R - 0 0 235 103,-0.2 2,-0.3 -2,-0.1 3,-0.1 -0.860 40.9-178.4 -92.6 125.8 19.2 5.1 17.4 16 16 A L - 0 0 63 -2,-0.6 102,-0.0 1,-0.1 101,-0.0 -0.753 35.1 -65.5-124.5 163.2 19.3 8.4 15.7 17 17 A A 0 0 80 -2,-0.3 -1,-0.1 1,-0.1 0, 0.0 -0.131 360.0 360.0 -47.3 138.8 17.9 11.9 16.3 18 18 A K 0 0 117 -3,-0.1 -1,-0.1 3,-0.0 132,-0.1 0.257 360.0 360.0 -85.5 360.0 14.1 12.1 15.9 19 ! 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 20 21 A D 0 0 133 0, 0.0 3,-0.4 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 -92.0 11.7 14.4 10.2 21 22 A H > + 0 0 26 1,-0.2 4,-2.6 2,-0.1 5,-0.2 0.107 360.0 116.0 -82.9 17.0 10.5 11.2 8.5 22 23 A R H > + 0 0 162 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.871 68.6 49.7 -61.6 -40.7 13.3 12.1 6.0 23 24 A R H > S+ 0 0 53 -3,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.951 114.6 42.0 -63.2 -52.8 15.4 9.0 6.8 24 25 A I H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.902 113.0 55.1 -64.0 -35.4 12.5 6.5 6.4 25 26 A L H X S+ 0 0 39 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.856 104.7 53.9 -65.8 -34.7 11.2 8.3 3.3 26 27 A T H X S+ 0 0 38 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.2 0.939 112.8 43.3 -61.1 -46.0 14.6 8.0 1.7 27 28 A L H X S+ 0 0 0 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.908 112.7 51.4 -65.5 -45.8 14.5 4.2 2.3 28 29 A L H ><>S+ 0 0 0 -4,-3.1 5,-2.6 1,-0.2 3,-0.5 0.884 106.3 55.7 -61.3 -38.5 10.9 3.9 1.2 29 30 A H H ><5S+ 0 0 130 -4,-2.4 3,-1.9 1,-0.2 -1,-0.2 0.941 105.4 51.9 -54.4 -50.2 11.8 5.8 -2.0 30 31 A A H 3<5S+ 0 0 26 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.727 108.4 53.8 -55.7 -25.9 14.5 3.1 -2.7 31 32 A L T <<5S- 0 0 12 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.230 126.9 -95.5 -98.9 13.0 11.8 0.5 -2.2 32 33 A G T < 5 - 0 0 61 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.772 61.5 -82.8 82.6 25.2 9.3 1.9 -4.7 33 34 A N > < + 0 0 31 -5,-2.6 3,-1.8 -6,-0.1 4,-0.4 0.885 61.2 175.7 44.0 58.8 7.3 3.9 -2.2 34 35 A P G > S+ 0 0 6 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.848 72.5 67.1 -61.8 -32.8 5.1 0.9 -1.1 35 36 A Q G 3 S+ 0 0 6 1,-0.3 121,-0.4 90,-0.0 -2,-0.1 0.600 92.5 60.2 -61.5 -16.7 3.5 3.2 1.6 36 37 A Q G < S+ 0 0 124 -3,-1.8 -1,-0.3 119,-0.1 2,-0.2 0.589 100.7 68.3 -85.5 -13.3 1.8 5.3 -1.2 37 38 A Q S < S+ 0 0 107 -3,-1.8 95,-0.0 -4,-0.4 -4,-0.0 -0.646 88.5 13.5-107.2 161.9 -0.1 2.2 -2.5 38 39 A G S S- 0 0 42 -2,-0.2 2,-0.3 100,-0.1 100,-0.1 -0.178 90.2 -60.7 72.2-166.9 -2.9 0.1 -1.1 39 40 A R - 0 0 118 98,-0.4 100,-2.2 97,-0.3 2,-0.3 -0.880 45.0-164.5-124.3 151.8 -5.1 1.0 1.9 40 41 A Y E -a 139 0A 5 -2,-0.3 118,-3.2 116,-0.3 119,-0.8 -0.958 20.8-159.1-137.3 146.8 -4.4 1.7 5.6 41 42 A I E -ab 140 159A 0 98,-2.3 100,-3.3 -2,-0.3 2,-0.5 -0.996 26.3-153.5-118.5 123.9 -6.0 1.9 8.9 42 43 A H E -ab 141 160A 0 117,-1.9 119,-2.4 -2,-0.4 2,-0.5 -0.852 11.6-168.0-108.0 124.1 -3.8 4.0 11.3 43 44 A V E +ab 142 161A 0 98,-3.3 100,-3.1 -2,-0.5 2,-0.3 -0.933 13.5 157.7-125.4 129.2 -4.0 3.3 15.0 44 45 A T E + b 0 162A 0 117,-2.8 119,-2.4 -2,-0.5 120,-0.2 -0.900 9.6 120.5-138.8 163.5 -2.6 5.2 18.0 45 46 A G - 0 0 2 -2,-0.3 4,-0.2 117,-0.2 120,-0.2 -0.644 60.2-102.6 152.6 160.6 -3.2 5.7 21.7 46 47 A T S S+ 0 0 16 118,-2.5 2,-0.3 1,-0.2 119,-0.1 0.902 106.5 5.2 -72.7 -40.1 -1.6 5.4 25.1 47 48 A N S S+ 0 0 42 117,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 -0.975 124.4 33.4-139.4 148.4 -3.5 2.2 26.0 48 49 A G S > S+ 0 0 15 -2,-0.3 4,-3.0 -3,-0.1 5,-0.2 0.309 78.1 114.6 91.5 -9.6 -5.8 0.1 23.9 49 50 A K H > S+ 0 0 19 -4,-0.2 4,-2.4 2,-0.2 5,-0.2 0.919 82.7 39.2 -53.7 -52.9 -4.0 0.7 20.6 50 51 A S H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.896 116.4 51.8 -70.6 -39.2 -2.8 -2.9 20.1 51 52 A S H > S+ 0 0 2 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.941 113.7 43.7 -58.0 -52.4 -6.2 -4.3 21.4 52 53 A A H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.2 0.945 113.3 50.9 -60.3 -49.4 -8.1 -2.1 18.9 53 54 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.915 110.6 49.0 -58.1 -45.8 -5.8 -2.9 16.0 54 55 A N H X S+ 0 0 18 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.913 113.6 45.8 -59.7 -48.5 -6.0 -6.6 16.6 55 56 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.884 110.0 53.8 -60.4 -44.4 -9.8 -6.6 16.8 56 57 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.945 111.5 46.7 -56.5 -48.7 -10.1 -4.4 13.7 57 58 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.936 110.5 52.0 -57.2 -49.9 -8.0 -6.9 11.8 58 59 A H H X S+ 0 0 15 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.914 112.1 46.3 -55.3 -47.2 -10.0 -9.9 13.1 59 60 A V H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.913 114.4 45.5 -60.8 -49.4 -13.3 -8.2 12.0 60 61 A L H <>S+ 0 0 0 -4,-2.5 5,-1.9 -5,-0.2 -1,-0.2 0.877 110.9 54.5 -66.7 -34.1 -12.1 -7.3 8.5 61 62 A E H ><5S+ 0 0 38 -4,-2.6 3,-1.7 -5,-0.2 -2,-0.2 0.918 106.4 51.5 -61.2 -46.7 -10.5 -10.7 8.1 62 63 A A H 3<5S+ 0 0 35 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.833 103.0 60.5 -57.5 -36.5 -13.9 -12.4 8.8 63 64 A S T 3<5S- 0 0 14 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.448 127.6 -96.5 -72.5 -6.2 -15.5 -10.1 6.2 64 65 A G T < 5S+ 0 0 54 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.555 80.0 131.3 104.0 9.6 -13.2 -11.6 3.5 65 66 A L < - 0 0 10 -5,-1.9 2,-0.6 71,-0.0 -1,-0.3 -0.717 58.2-126.7 -91.0 143.1 -10.4 -9.1 3.3 66 67 A T - 0 0 53 -2,-0.3 71,-1.9 69,-0.1 72,-1.3 -0.837 38.6-164.8 -83.5 120.4 -6.7 -10.1 3.4 67 68 A V E -c 138 0A 0 -2,-0.6 18,-3.0 69,-0.2 19,-0.4 -0.936 17.4-151.6-123.2 122.7 -5.4 -7.8 6.2 68 69 A G E -cD 139 84A 0 70,-2.7 72,-3.3 -2,-0.5 2,-0.4 -0.681 15.1-162.9 -83.5 145.5 -1.9 -6.9 7.1 69 70 A L E -cD 140 83A 0 14,-2.8 14,-2.7 -2,-0.3 2,-0.6 -0.983 10.9-170.3-137.1 120.8 -1.2 -6.1 10.7 70 71 A Y E +cD 141 82A 9 70,-2.7 72,-2.2 -2,-0.4 2,-0.2 -0.951 35.1 145.3-113.9 110.8 1.8 -4.2 12.0 71 72 A T - 0 0 17 10,-2.1 73,-0.0 -2,-0.6 -2,-0.0 -0.791 59.5 -98.0-141.5 166.6 1.8 -4.4 15.8 72 73 A S - 0 0 61 -2,-0.2 9,-0.1 72,-0.0 -2,-0.0 -0.908 55.1-138.4 -87.7 111.6 3.6 -4.7 19.2 73 74 A P - 0 0 28 0, 0.0 8,-0.1 0, 0.0 -23,-0.0 -0.286 20.0-153.0 -78.6 159.5 3.4 -8.5 19.8 74 75 A F S S+ 0 0 40 6,-0.1 2,-0.2 328,-0.0 222,-0.0 0.667 87.1 71.8 -98.3 -26.8 2.6 -10.3 23.1 75 76 A I S S- 0 0 34 2,-0.1 328,-0.1 1,-0.1 329,-0.1 -0.632 90.4-132.2 -72.3 148.4 4.5 -13.4 22.0 76 77 A M + 0 0 122 -2,-0.2 2,-0.4 327,-0.2 -1,-0.1 0.249 69.4 112.5 -96.5 16.6 8.2 -12.4 22.1 77 78 A R > - 0 0 102 1,-0.1 3,-1.7 2,-0.0 4,-0.2 -0.749 69.8-130.6 -88.2 134.1 9.1 -13.8 18.7 78 79 A F G > S+ 0 0 15 -2,-0.4 3,-2.1 1,-0.3 4,-0.2 0.823 100.4 63.9 -49.1 -46.6 10.1 -11.1 16.1 79 80 A N G > S+ 0 0 3 1,-0.3 3,-1.4 2,-0.2 10,-1.0 0.668 85.4 77.1 -55.2 -23.5 7.8 -12.4 13.3 80 81 A E G < S+ 0 0 43 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.656 81.7 67.8 -65.9 -17.6 4.7 -11.6 15.4 81 82 A R G < S+ 0 0 65 -3,-2.1 -10,-2.1 -4,-0.2 2,-0.5 0.720 100.8 47.9 -74.1 -23.5 5.1 -7.9 14.6 82 83 A I E < S+D 70 0A 1 -3,-1.4 7,-2.2 -4,-0.2 2,-0.3 -0.932 76.0 166.8-126.8 106.3 4.2 -8.3 10.9 83 84 A M E -DE 69 88A 12 -14,-2.7 -14,-2.8 -2,-0.5 2,-0.4 -0.861 28.3-159.5-122.7 148.2 1.2 -10.5 10.2 84 85 A I E > S-DE 68 87A 12 3,-2.0 3,-1.8 -2,-0.3 -16,-0.2 -0.990 92.8 -13.9-123.7 122.3 -1.1 -11.2 7.3 85 86 A D T 3 S- 0 0 69 -18,-3.0 -17,-0.1 -2,-0.4 -1,-0.1 0.889 130.7 -57.1 48.9 43.6 -4.5 -12.6 8.4 86 87 A H T 3 S+ 0 0 39 -19,-0.4 -1,-0.3 1,-0.2 -18,-0.1 0.606 110.5 125.4 63.8 14.5 -2.8 -13.1 11.8 87 88 A E E < -E 84 0A 138 -3,-1.8 -3,-2.0 3,-0.0 -1,-0.2 -0.928 62.1-126.0 -98.5 118.9 -0.1 -15.3 10.4 88 89 A P E -E 83 0A 25 0, 0.0 -5,-0.2 0, 0.0 -8,-0.2 -0.251 39.2 -86.6 -58.1 145.6 3.4 -14.0 11.3 89 90 A I - 0 0 1 -7,-2.2 -7,-0.1 -10,-1.0 -8,-0.1 -0.335 55.2-110.6 -49.7 124.5 5.8 -13.4 8.4 90 91 A P > - 0 0 74 0, 0.0 4,-2.4 0, 0.0 5,-0.2 -0.306 23.0-112.4 -59.6 151.5 7.4 -16.8 7.8 91 92 A D H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.886 117.3 48.0 -50.5 -45.9 11.1 -17.1 8.7 92 93 A A H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.867 110.4 50.7 -67.5 -42.2 12.2 -17.5 5.0 93 94 A A H > S+ 0 0 30 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.862 110.4 50.9 -59.0 -41.8 10.1 -14.6 3.9 94 95 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.926 108.8 51.3 -63.0 -45.0 11.7 -12.4 6.6 95 96 A V H X S+ 0 0 28 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.932 114.5 43.0 -53.9 -51.7 15.2 -13.5 5.5 96 97 A N H X S+ 0 0 115 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.854 114.6 49.8 -66.7 -36.6 14.4 -12.6 1.9 97 98 A A H X S+ 0 0 3 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.926 111.1 48.8 -69.4 -44.1 12.6 -9.3 2.9 98 99 A V H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.909 110.6 52.5 -58.6 -42.3 15.6 -8.3 5.1 99 100 A A H X S+ 0 0 51 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.897 110.5 47.2 -61.3 -44.7 17.9 -9.1 2.2 100 101 A F H X S+ 0 0 93 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.880 114.7 44.5 -64.6 -43.8 15.9 -6.9 -0.2 101 102 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.877 112.0 54.1 -71.4 -39.0 15.7 -3.9 2.2 102 103 A R H X S+ 0 0 89 -4,-2.7 4,-3.0 -5,-0.2 5,-0.2 0.946 106.7 51.5 -53.1 -51.2 19.4 -4.3 3.0 103 104 A A H X S+ 0 0 39 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.916 110.8 47.9 -55.6 -47.2 20.3 -4.1 -0.7 104 105 A A H X S+ 0 0 0 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.916 112.5 49.7 -53.4 -46.5 18.3 -0.9 -1.0 105 106 A L H X S+ 0 0 3 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.911 109.9 49.9 -63.9 -45.1 20.0 0.5 2.1 106 107 A E H X S+ 0 0 88 -4,-3.0 4,-1.1 1,-0.2 -1,-0.2 0.899 107.8 54.0 -62.0 -42.1 23.4 -0.4 0.7 107 108 A R H X S+ 0 0 123 -4,-2.3 4,-0.8 -5,-0.2 -1,-0.2 0.866 110.0 48.1 -57.1 -40.4 22.6 1.3 -2.6 108 109 A L H >X S+ 0 0 13 -4,-1.8 4,-2.6 1,-0.2 3,-0.5 0.878 107.1 54.1 -67.9 -40.7 21.7 4.5 -0.7 109 110 A Q H 3< S+ 0 0 59 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.709 102.1 61.4 -68.9 -18.8 24.9 4.4 1.4 110 111 A Q H 3< S+ 0 0 168 -4,-1.1 -1,-0.2 -5,-0.2 3,-0.2 0.800 113.6 33.7 -74.4 -34.2 26.8 4.3 -1.9 111 112 A Q H << S+ 0 0 160 -4,-0.8 2,-0.4 -3,-0.5 -2,-0.2 0.757 131.9 32.3 -90.6 -27.8 25.4 7.6 -2.9 112 113 A Q S >< S- 0 0 103 -4,-2.6 3,-2.2 1,-0.1 -1,-0.3 -0.871 76.4-158.7-133.0 97.8 25.2 9.2 0.5 113 114 A A T 3 S+ 0 0 84 -2,-0.4 -1,-0.1 1,-0.3 -4,-0.1 0.731 87.3 40.2 -54.3 -36.2 28.1 7.7 2.6 114 115 A D T 3 S+ 0 0 160 2,-0.0 2,-0.3 -4,-0.0 -1,-0.3 0.125 82.0 132.6-103.6 22.2 26.7 8.4 6.1 115 116 A F < + 0 0 9 -3,-2.2 2,-0.3 -7,-0.2 -3,-0.1 -0.556 26.1 149.2 -71.4 131.0 23.1 7.5 5.4 116 117 A N - 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