==== 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 1JBW . 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 . 410 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16976.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 288 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 10.5 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 . 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 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 141 34.4 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 1 0 0 0 2 2 0 3 0 0 3 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 5 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 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 98 0, 0.0 2,-0.1 0, 0.0 99,-0.1 0.000 360.0 360.0 360.0 146.5 -5.7 -12.0 34.0 2 2 A N > - 0 0 82 1,-0.0 4,-2.6 94,-0.0 5,-0.2 -0.261 360.0 -87.8 -89.8-179.1 -3.6 -14.6 32.4 3 3 A Y H > S+ 0 0 45 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.931 124.9 47.9 -59.8 -50.0 -0.6 -13.9 30.1 4 4 A T H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.928 115.2 45.1 -59.6 -45.3 -2.5 -13.6 26.9 5 5 A E H > S+ 0 0 103 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.920 110.4 56.2 -63.8 -43.8 -5.1 -11.3 28.4 6 6 A T H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.927 109.3 44.7 -53.4 -50.8 -2.4 -9.2 30.1 7 7 A V H X S+ 0 0 19 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.954 112.8 51.0 -62.0 -46.5 -0.6 -8.6 26.8 8 8 A A H < S+ 0 0 58 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.864 109.0 53.8 -57.7 -35.3 -3.9 -7.7 25.1 9 9 A Y H >< S+ 0 0 45 -4,-2.7 3,-1.3 1,-0.2 4,-0.3 0.924 106.1 50.8 -64.8 -45.6 -4.6 -5.4 28.1 10 10 A I H >< S+ 0 0 2 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.906 110.5 50.3 -57.5 -42.2 -1.3 -3.6 27.5 11 11 A H T 3< S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.428 97.1 71.3 -77.5 0.8 -2.2 -3.2 23.7 12 12 A S T < S+ 0 0 82 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.525 70.1 120.5 -94.4 -5.3 -5.6 -1.7 24.6 13 13 A F < - 0 0 13 -3,-1.1 107,-0.3 -4,-0.3 106,-0.1 -0.245 64.5-109.2 -64.8 146.3 -4.3 1.6 25.9 14 14 A P - 0 0 47 0, 0.0 2,-0.9 0, 0.0 106,-0.5 -0.251 18.0-119.4 -72.4 159.0 -5.4 4.9 24.3 15 15 A R - 0 0 174 104,-0.2 2,-0.1 105,-0.1 3,-0.1 -0.871 42.9-169.2 -99.6 99.9 -3.3 7.3 22.1 16 16 A L - 0 0 62 -2,-0.9 103,-0.0 1,-0.2 102,-0.0 -0.407 29.8 -78.4 -91.4 167.3 -3.4 10.5 24.1 17 17 A A - 0 0 68 -2,-0.1 2,-0.5 1,-0.1 -1,-0.2 -0.053 47.1-113.5 -53.2 167.9 -2.2 14.0 23.3 18 18 A K + 0 0 168 1,-0.2 -1,-0.1 -3,-0.1 132,-0.0 -0.592 44.1 163.4-112.5 67.8 1.5 14.6 23.5 19 19 A T - 0 0 83 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.0 0.923 28.4-154.3 -45.6 -60.3 2.0 17.1 26.3 20 20 A G S S+ 0 0 25 130,-0.2 -1,-0.1 129,-0.0 131,-0.1 0.535 71.7 97.4 90.3 9.0 5.8 16.4 26.7 21 21 A D S S- 0 0 83 129,-0.1 129,-0.0 131,-0.0 -2,-0.0 0.259 86.9-132.4-107.6 3.2 5.8 17.5 30.4 22 22 A H > + 0 0 30 128,-0.2 4,-2.2 1,-0.1 5,-0.2 0.666 60.3 138.9 52.1 24.2 5.6 13.8 31.5 23 23 A R H > + 0 0 150 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.895 66.8 52.3 -66.0 -37.3 2.7 14.6 33.9 24 24 A R H > S+ 0 0 43 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.965 115.1 38.7 -63.4 -51.5 0.8 11.4 33.1 25 25 A I H > S+ 0 0 0 1,-0.2 4,-3.5 2,-0.2 5,-0.2 0.873 113.9 55.9 -68.5 -32.1 3.6 9.0 33.6 26 26 A L H X S+ 0 0 35 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.846 107.1 51.5 -68.1 -29.8 4.9 10.9 36.6 27 27 A T H X S+ 0 0 47 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.942 113.2 42.5 -70.3 -46.3 1.5 10.5 38.1 28 28 A L H X S+ 0 0 0 -4,-2.1 4,-0.7 1,-0.2 3,-0.3 0.960 115.0 51.3 -63.8 -48.1 1.5 6.8 37.5 29 29 A L H ><>S+ 0 0 0 -4,-3.5 5,-2.5 1,-0.2 3,-1.3 0.883 104.6 56.0 -55.5 -43.1 5.1 6.5 38.7 30 30 A H H ><5S+ 0 0 128 -4,-2.2 3,-1.9 1,-0.3 -1,-0.2 0.924 105.9 51.5 -56.4 -43.6 4.4 8.3 41.9 31 31 A A H 3<5S+ 0 0 27 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.636 106.2 56.1 -67.0 -15.3 1.7 5.8 42.7 32 32 A L T <<5S- 0 0 12 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.247 128.6 -98.1-100.0 10.0 4.3 3.1 42.0 33 33 A G T < 5 - 0 0 50 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.2 0.723 58.4 -80.6 82.0 23.8 6.6 4.6 44.6 34 34 A N > < + 0 0 37 -5,-2.5 3,-2.2 -6,-0.1 4,-0.2 0.837 62.5 171.0 51.1 47.2 8.8 6.6 42.2 35 35 A P G > S+ 0 0 2 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.764 71.1 69.1 -56.3 -25.1 11.1 3.6 41.1 36 36 A Q G 3 S+ 0 0 3 1,-0.3 121,-0.4 -7,-0.0 -2,-0.1 0.688 94.3 56.6 -66.7 -19.9 12.6 5.9 38.4 37 37 A Q G < S+ 0 0 135 -3,-2.2 2,-0.3 119,-0.1 -1,-0.3 0.431 100.3 71.6 -91.3 -1.0 14.3 8.0 41.1 38 38 A Q S < S+ 0 0 104 -3,-1.5 95,-0.0 -4,-0.2 2,-0.0 -0.791 88.9 10.9-116.0 155.3 16.1 5.0 42.6 39 39 A G S S- 0 0 46 -2,-0.3 2,-0.3 100,-0.1 100,-0.1 -0.262 90.0 -62.8 78.8-165.2 19.0 3.0 41.2 40 40 A R - 0 0 115 98,-0.3 100,-1.9 97,-0.3 2,-0.3 -0.889 44.3-164.9-126.4 154.7 21.2 3.9 38.3 41 41 A Y E -a 140 0A 4 116,-0.3 118,-3.3 -2,-0.3 119,-0.9 -0.943 21.8-154.9-141.0 159.3 20.6 4.3 34.5 42 42 A I E -ab 141 160A 0 98,-2.1 100,-3.2 -2,-0.3 2,-0.5 -0.996 25.9-153.3-128.6 122.1 22.2 4.6 31.1 43 43 A H E -ab 142 161A 0 117,-1.8 119,-2.0 -2,-0.4 2,-0.5 -0.898 10.3-166.5-106.2 125.5 20.0 6.6 28.7 44 44 A V E +ab 143 162A 0 98,-3.1 100,-2.8 -2,-0.5 2,-0.3 -0.932 15.7 155.0-121.0 125.9 20.3 5.9 25.0 45 45 A T E + b 0 163A 0 117,-2.6 119,-2.4 -2,-0.5 120,-0.2 -0.811 9.1 120.8-135.6 176.4 18.9 8.0 22.1 46 46 A G - 0 0 0 101,-0.4 4,-0.3 -2,-0.3 120,-0.2 -0.531 63.1 -96.5 140.7 153.8 19.7 8.6 18.4 47 47 A T S S+ 0 0 7 118,-2.9 2,-0.3 1,-0.2 119,-0.1 0.967 106.6 7.8 -62.7 -52.8 18.0 8.3 15.0 48 48 A N S S+ 0 0 36 1,-0.1 -1,-0.2 -3,-0.1 -3,-0.0 -0.965 120.2 35.2-130.1 144.6 19.5 4.8 14.2 49 49 A G > + 0 0 17 -2,-0.3 4,-2.2 -3,-0.1 5,-0.3 0.478 68.4 123.8 96.3 2.0 21.5 2.4 16.3 50 50 A K H > S+ 0 0 27 -4,-0.3 4,-3.3 1,-0.2 5,-0.2 0.967 79.6 40.9 -59.2 -56.9 19.9 3.0 19.7 51 51 A G H > S+ 0 0 7 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.899 114.4 50.0 -60.5 -46.4 19.0 -0.7 20.3 52 52 A S H > S+ 0 0 6 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.921 116.4 43.7 -60.4 -43.1 22.2 -2.2 18.9 53 53 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.965 115.5 47.5 -65.6 -50.4 24.2 0.2 21.2 54 54 A A H X S+ 0 0 0 -4,-3.3 4,-2.3 -5,-0.3 -2,-0.2 0.913 110.6 53.0 -56.8 -45.4 22.0 -0.4 24.2 55 55 A N H X S+ 0 0 2 -4,-3.2 4,-2.0 -5,-0.2 -1,-0.2 0.912 112.8 43.3 -57.6 -45.6 22.1 -4.1 23.7 56 56 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.902 109.1 55.6 -70.7 -41.3 25.9 -4.2 23.6 57 57 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 5,-0.3 0.954 110.6 47.8 -55.6 -46.2 26.3 -1.8 26.6 58 58 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.922 110.8 50.6 -60.5 -45.8 24.2 -4.2 28.6 59 59 A H H X S+ 0 0 26 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.902 111.8 47.5 -59.6 -43.0 26.2 -7.2 27.4 60 60 A V H X S+ 0 0 0 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.937 114.9 44.0 -64.8 -47.4 29.5 -5.6 28.4 61 61 A L H <>S+ 0 0 0 -4,-2.4 5,-1.9 -5,-0.3 -1,-0.2 0.840 113.3 53.1 -68.3 -29.5 28.4 -4.5 31.8 62 62 A E H ><5S+ 0 0 32 -4,-2.2 3,-2.1 -5,-0.3 -2,-0.2 0.925 105.4 54.2 -68.9 -43.4 26.7 -7.9 32.3 63 63 A A H 3<5S+ 0 0 18 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.864 102.2 58.6 -58.7 -36.1 30.1 -9.6 31.5 64 64 A S T 3<5S- 0 0 16 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.424 128.5 -95.3 -75.0 0.7 31.7 -7.5 34.2 65 65 A G T < 5S+ 0 0 56 -3,-2.1 2,-0.2 1,-0.3 -3,-0.2 0.638 80.1 132.0 99.1 14.4 29.4 -9.0 36.8 66 66 A L < - 0 0 12 -5,-1.9 2,-0.7 71,-0.0 -1,-0.3 -0.674 57.9-123.6 -97.0 154.1 26.6 -6.4 37.1 67 67 A T - 0 0 48 -2,-0.2 71,-2.0 69,-0.1 72,-1.3 -0.888 39.3-163.1 -95.5 119.4 22.8 -7.3 37.0 68 68 A V E -c 139 0A 0 -2,-0.7 18,-2.9 69,-0.2 19,-0.5 -0.918 20.3-153.1-120.3 128.6 21.4 -5.2 34.1 69 69 A G E -cD 140 85A 0 70,-2.6 72,-3.4 -2,-0.5 2,-0.4 -0.689 16.2-164.7 -87.2 142.0 18.0 -4.1 33.1 70 70 A L E -cD 141 84A 0 14,-2.8 14,-2.5 -2,-0.3 2,-0.6 -0.990 6.8-172.1-132.1 124.9 17.5 -3.5 29.4 71 71 A Y E +cD 142 83A 2 70,-2.9 72,-2.4 -2,-0.4 2,-0.3 -0.939 23.1 151.3-121.2 108.7 14.5 -1.6 28.0 72 72 A T - 0 0 7 10,-1.3 73,-0.1 -2,-0.6 -2,-0.0 -0.854 28.0-106.4-134.5 169.0 14.2 -1.6 24.3 73 73 A S S S+ 0 0 24 -2,-0.3 -22,-0.1 1,-0.1 2,-0.1 -0.979 72.9 26.2-158.1 150.0 11.7 -1.4 21.5 74 74 A P S S- 0 0 23 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.614 71.7-132.1 -87.4 170.5 10.2 -2.7 19.3 75 75 A F - 0 0 51 1,-0.1 4,-0.1 -2,-0.1 328,-0.1 -0.494 14.4-161.1 -76.1 157.7 10.0 -6.3 20.3 76 76 A I S S+ 0 0 2 2,-0.3 331,-0.2 -2,-0.1 -1,-0.1 0.832 80.0 7.1-106.7 -52.1 11.0 -8.7 17.4 77 77 A M S S- 0 0 54 1,-0.4 2,-0.3 329,-0.1 -2,-0.1 0.825 131.9 -0.7-100.4 -48.8 9.5 -12.1 18.3 78 78 A R > - 0 0 104 1,-0.1 3,-1.9 329,-0.0 -1,-0.4 -0.997 67.1-109.3-147.8 154.5 7.5 -11.5 21.4 79 79 A F G > S+ 0 0 10 -2,-0.3 3,-2.7 1,-0.3 4,-0.2 0.805 105.8 70.7 -42.0 -49.9 6.4 -8.7 23.8 80 80 A N G > S+ 0 0 2 1,-0.3 3,-1.6 2,-0.2 10,-1.1 0.712 81.2 77.4 -45.1 -29.1 8.5 -9.8 26.8 81 81 A E G < S+ 0 0 34 -3,-1.9 -1,-0.3 1,-0.3 -9,-0.3 0.708 77.6 74.7 -57.8 -22.0 11.7 -8.8 24.9 82 82 A R G < S+ 0 0 28 -3,-2.7 -10,-1.3 1,-0.2 2,-0.5 0.803 100.3 40.3 -64.7 -27.5 11.0 -5.2 25.8 83 83 A I E < S+D 71 0A 2 -3,-1.6 7,-2.2 -4,-0.2 2,-0.3 -0.927 76.5 166.8-126.9 106.7 12.0 -5.7 29.4 84 84 A M E -DE 70 89A 17 -14,-2.5 -14,-2.8 -2,-0.5 2,-0.4 -0.872 23.6-160.8-120.1 150.8 15.1 -7.9 30.0 85 85 A I E > S-DE 69 88A 5 3,-1.9 3,-1.6 -2,-0.3 -16,-0.2 -0.991 89.8 -11.5-129.6 121.6 17.3 -8.5 33.0 86 86 A D T 3 S- 0 0 73 -18,-2.9 -1,-0.1 -2,-0.4 -17,-0.1 0.910 131.5 -59.7 51.5 43.4 20.7 -10.0 32.2 87 87 A H T 3 S+ 0 0 41 -19,-0.5 -1,-0.3 1,-0.2 -18,-0.1 0.632 108.8 123.8 59.0 22.6 19.1 -10.5 28.8 88 88 A E E < -E 85 0A 110 -3,-1.6 -3,-1.9 -8,-0.0 -1,-0.2 -0.957 63.6-124.4-109.0 121.6 16.3 -12.7 29.9 89 89 A P E -E 84 0A 48 0, 0.0 -5,-0.2 0, 0.0 -8,-0.2 -0.297 44.5 -81.2 -61.0 149.4 12.9 -11.3 28.8 90 90 A I - 0 0 2 -7,-2.2 -7,-0.1 -10,-1.1 -8,-0.1 -0.276 56.8-107.2 -53.8 128.5 10.5 -10.8 31.7 91 91 A P > - 0 0 48 0, 0.0 4,-2.5 0, 0.0 5,-0.2 -0.280 23.3-117.8 -58.6 144.5 8.9 -14.2 32.5 92 92 A D H > S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.926 115.9 47.3 -49.5 -51.8 5.2 -14.6 31.4 93 93 A A H > S+ 0 0 70 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.851 111.3 51.3 -58.2 -40.7 4.1 -15.1 35.0 94 94 A A H > S+ 0 0 27 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.862 108.6 51.0 -67.1 -37.3 6.1 -12.1 36.2 95 95 A L H X S+ 0 0 1 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.880 107.7 53.9 -67.8 -37.4 4.6 -9.9 33.5 96 96 A V H X S+ 0 0 26 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.957 112.4 42.8 -60.3 -48.5 1.1 -11.0 34.6 97 97 A N H X S+ 0 0 116 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.847 115.5 49.8 -66.7 -33.9 1.9 -10.0 38.2 98 98 A A H X S+ 0 0 2 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.936 109.6 49.6 -69.4 -49.1 3.5 -6.8 37.1 99 99 A V H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.897 111.4 51.7 -57.0 -39.7 0.7 -5.8 34.9 100 100 A A H X S+ 0 0 49 -4,-2.0 4,-2.5 -5,-0.3 -1,-0.2 0.908 109.0 49.1 -66.6 -39.9 -1.7 -6.5 37.8 101 101 A F H X S+ 0 0 91 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.972 115.6 42.5 -63.9 -51.2 0.3 -4.3 40.2 102 102 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.920 113.6 52.6 -62.2 -42.8 0.4 -1.3 37.8 103 103 A R H X S+ 0 0 91 -4,-2.8 4,-3.2 -5,-0.3 -1,-0.2 0.938 108.3 51.3 -57.5 -47.6 -3.2 -1.8 36.8 104 104 A A H X S+ 0 0 41 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.937 112.4 45.2 -56.4 -48.7 -4.3 -1.8 40.5 105 105 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.911 112.3 52.3 -61.2 -42.1 -2.3 1.5 41.1 106 106 A L H X S+ 0 0 2 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.938 108.0 52.3 -57.9 -46.6 -3.8 3.0 37.9 107 107 A E H X S+ 0 0 77 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.919 106.4 52.0 -58.0 -44.8 -7.3 2.0 39.1 108 108 A R H X S+ 0 0 134 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.873 109.4 51.3 -60.4 -36.2 -6.7 3.8 42.4 109 109 A L H >X S+ 0 0 36 -4,-1.9 4,-2.6 1,-0.2 3,-0.6 0.902 109.6 49.0 -67.6 -40.1 -5.6 6.9 40.5 110 110 A Q H 3< S+ 0 0 49 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.841 105.1 58.0 -70.3 -31.4 -8.8 6.8 38.4 111 111 A Q H 3< S+ 0 0 163 -4,-2.3 -1,-0.2 -5,-0.2 3,-0.2 0.724 116.0 36.3 -70.9 -16.1 -10.9 6.4 41.5 112 112 A Q H << S+ 0 0 184 -4,-0.7 2,-0.4 -3,-0.6 -2,-0.2 0.739 129.9 32.0-102.2 -29.4 -9.4 9.7 42.7 113 113 A Q S >< S- 0 0 87 -4,-2.6 3,-2.5 -5,-0.1 -1,-0.2 -0.787 77.5-157.2-131.2 86.3 -9.2 11.5 39.2 114 114 A A T 3 S+ 0 0 100 -2,-0.4 -1,-0.1 1,-0.3 -4,-0.1 0.665 87.0 38.2 -38.0 -36.9 -12.1 10.2 37.2 115 115 A D T 3 S+ 0 0 138 2,-0.0 -1,-0.3 -4,-0.0 2,-0.2 0.105 84.3 130.2-110.0 27.6 -10.7 10.9 33.7 116 116 A F < + 0 0 14 -3,-2.5 2,-0.3 -6,-0.1 -6,-0.1 -0.525 26.4 148.0 -79.7 144.7 -7.0 10.0 34.3 117 117 A N - 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