==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SIGNALING PROTEIN,TRANSFERASE 16-DEC-05 2FEM . COMPND 2 MOLECULE: CYTIDYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.OFITERU,N.BUCURENCI,E.ALEXOV,T.BERTRAND,P.BRIOZZO, . 212 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11037.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 155 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 18 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 39.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.4 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 1 1 0 1 2 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 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 . 1 1 0 0 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 0 0 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 3 A A 0 0 87 0, 0.0 2,-0.9 0, 0.0 138,-0.1 0.000 360.0 360.0 360.0-159.2 15.0 61.2 19.3 2 4 A I + 0 0 165 1,-0.1 118,-0.1 118,-0.0 0, 0.0 -0.603 360.0 80.6 99.1 -64.5 15.9 64.7 20.5 3 5 A A S S- 0 0 7 -2,-0.9 120,-0.1 116,-0.2 -1,-0.1 -0.564 93.5-113.3 -72.1 131.1 17.9 65.5 17.3 4 6 A P - 0 0 27 0, 0.0 120,-1.5 0, 0.0 2,-0.4 -0.347 31.1-166.2 -68.4 146.2 15.5 66.4 14.5 5 7 A V E -a 124 0A 0 118,-0.2 136,-1.2 133,-0.1 2,-0.5 -0.998 9.5-160.0-133.0 134.3 15.1 64.2 11.5 6 8 A I E -ab 125 141A 0 118,-2.7 120,-2.6 -2,-0.4 2,-0.4 -0.980 16.9-156.4-113.6 120.5 13.3 65.1 8.3 7 9 A T E -ab 126 142A 0 134,-2.2 136,-2.4 -2,-0.5 2,-0.5 -0.799 8.5-166.5-100.4 143.0 12.3 62.0 6.3 8 10 A I E +ab 127 143A 0 118,-2.6 120,-2.1 -2,-0.4 2,-0.3 -0.951 15.8 169.7-130.1 109.8 11.7 62.0 2.6 9 11 A D E +ab 128 144A 8 134,-2.6 136,-3.0 -2,-0.5 120,-0.2 -0.813 14.6 114.0-117.8 158.8 10.0 58.9 1.1 10 12 A G - 0 0 0 118,-0.9 136,-0.1 -2,-0.3 3,-0.1 -0.864 59.2 -57.0 159.2 168.8 8.6 58.3 -2.3 11 13 A P > - 0 0 16 0, 0.0 3,-1.3 0, 0.0 5,-0.3 -0.079 68.2 -75.9 -66.9 170.0 8.9 56.2 -5.5 12 14 A S T 3 S+ 0 0 85 1,-0.2 144,-0.1 2,-0.1 143,-0.1 -0.439 116.2 17.5 -67.8 136.6 12.0 55.9 -7.7 13 15 A G T 3 S+ 0 0 12 -2,-0.1 142,-0.2 142,-0.1 -1,-0.2 0.546 84.1 119.9 80.7 7.0 12.6 58.9 -9.9 14 16 A A S < S- 0 0 0 -3,-1.3 -2,-0.1 131,-0.1 134,-0.1 0.673 90.7-101.6 -77.3 -16.6 10.4 61.3 -7.9 15 17 A G S > S+ 0 0 4 -4,-0.2 4,-2.5 130,-0.1 5,-0.2 0.528 77.9 137.9 107.9 10.4 13.3 63.6 -7.2 16 18 A K H > S+ 0 0 22 -5,-0.3 4,-3.3 1,-0.2 5,-0.2 0.884 72.6 54.2 -53.7 -43.7 14.0 62.5 -3.6 17 19 A G H > S+ 0 0 32 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.925 110.4 45.0 -58.3 -46.8 17.7 62.5 -4.2 18 20 A T H > S+ 0 0 64 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.923 116.4 45.7 -63.8 -44.4 17.7 66.1 -5.5 19 21 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.951 112.2 51.7 -62.6 -50.9 15.4 67.3 -2.7 20 22 A C H X S+ 0 0 2 -4,-3.3 4,-2.4 1,-0.2 -2,-0.2 0.917 111.8 45.5 -53.3 -49.8 17.4 65.5 0.0 21 23 A K H X S+ 0 0 49 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.916 112.5 50.7 -62.8 -43.8 20.8 67.0 -1.1 22 24 A A H X S+ 0 0 29 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.898 113.3 45.6 -62.3 -40.8 19.4 70.5 -1.4 23 25 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 5,-0.3 0.893 110.6 52.9 -70.0 -39.3 17.9 70.4 2.1 24 26 A A H X>S+ 0 0 7 -4,-2.4 5,-1.4 -5,-0.2 4,-0.8 0.851 114.6 42.3 -64.6 -34.4 21.0 68.9 3.6 25 27 A E H <5S+ 0 0 65 -4,-1.9 -2,-0.2 3,-0.2 -1,-0.2 0.854 113.3 51.3 -80.2 -37.7 23.1 71.7 2.1 26 28 A A H <5S+ 0 0 52 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.909 123.7 29.5 -65.0 -43.7 20.7 74.5 2.9 27 29 A L H <5S- 0 0 57 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.593 101.1-132.2 -92.4 -13.6 20.4 73.5 6.6 28 30 A Q T <5 + 0 0 155 -4,-0.8 2,-0.2 -5,-0.3 -3,-0.2 0.929 56.0 145.4 58.6 50.1 23.9 72.0 6.8 29 31 A W < - 0 0 48 -5,-1.4 95,-0.2 -6,-0.2 -1,-0.2 -0.613 55.4 -80.6-110.1 171.1 22.6 68.8 8.4 30 32 A H E -c 124 0A 66 93,-2.2 95,-2.6 90,-0.3 2,-0.4 -0.337 44.4-140.8 -70.5 155.9 23.7 65.2 8.2 31 33 A L E -cD 125 69A 11 38,-0.5 38,-0.6 93,-0.2 2,-0.4 -0.949 16.8-174.2-125.1 138.3 22.6 63.1 5.3 32 34 A L E -c 126 0A 0 93,-2.2 95,-2.3 -2,-0.4 2,-0.7 -0.981 5.4-170.8-133.0 122.0 21.4 59.5 5.0 33 35 A D E >> -c 127 0A 39 -2,-0.4 4,-1.4 93,-0.2 3,-0.5 -0.885 3.0-173.9-110.8 97.1 20.7 57.8 1.7 34 36 A S H 3> S+ 0 0 14 93,-2.1 4,-0.8 -2,-0.7 94,-0.2 0.826 81.8 60.5 -62.0 -32.2 19.1 54.5 2.6 35 37 A G H 3> S+ 0 0 48 92,-0.5 4,-0.5 1,-0.2 3,-0.3 0.890 108.2 43.4 -62.2 -39.1 19.0 53.3 -1.0 36 38 A A H <> S+ 0 0 11 -3,-0.5 4,-2.2 1,-0.2 3,-0.4 0.777 96.4 81.4 -76.8 -25.2 22.8 53.6 -1.2 37 39 A I H X S+ 0 0 0 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.830 91.7 46.3 -49.1 -45.2 23.2 51.9 2.3 38 40 A Y H X S+ 0 0 56 -4,-0.8 4,-2.3 -3,-0.3 -1,-0.2 0.859 111.5 51.9 -69.4 -36.0 22.9 48.4 1.0 39 41 A R H X S+ 0 0 81 -4,-0.5 4,-2.3 -3,-0.4 -2,-0.2 0.871 109.1 50.9 -68.2 -36.3 25.2 48.9 -1.9 40 42 A V H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.898 109.8 49.6 -67.7 -38.9 27.8 50.3 0.5 41 43 A L H X S+ 0 0 0 -4,-1.8 4,-2.1 -5,-0.2 -2,-0.2 0.924 111.3 50.2 -63.0 -45.2 27.5 47.3 2.7 42 44 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.895 111.0 48.5 -59.8 -42.1 27.9 45.1 -0.3 43 45 A L H X S+ 0 0 4 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.892 108.8 53.0 -67.7 -39.3 31.0 47.0 -1.4 44 46 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.898 109.3 50.6 -61.8 -39.3 32.5 46.8 2.1 45 47 A A H X>S+ 0 0 0 -4,-2.1 5,-2.7 2,-0.2 4,-1.1 0.928 112.1 45.3 -63.7 -47.3 32.0 43.0 2.0 46 48 A L H <5S+ 0 0 67 -4,-2.1 3,-0.3 3,-0.2 -2,-0.2 0.903 114.6 50.1 -62.8 -41.1 33.7 42.6 -1.4 47 49 A H H <5S+ 0 0 81 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.871 118.7 36.5 -64.4 -40.8 36.5 44.9 -0.2 48 50 A H H <5S- 0 0 95 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.446 110.2-117.2 -94.0 -0.9 37.1 43.0 3.0 49 51 A H T <5 + 0 0 171 -4,-1.1 2,-0.5 -3,-0.3 -3,-0.2 0.893 54.2 162.6 65.2 41.9 36.4 39.5 1.5 50 52 A V < - 0 0 31 -5,-2.7 2,-0.4 -6,-0.2 -1,-0.2 -0.819 50.1-104.2 -91.1 128.8 33.4 38.9 3.7 51 53 A D > - 0 0 103 -2,-0.5 3,-2.3 1,-0.2 7,-0.2 -0.394 23.3-149.7 -60.3 113.6 31.4 36.0 2.3 52 54 A V T 3 S+ 0 0 17 -2,-0.4 -1,-0.2 1,-0.3 -6,-0.0 0.641 95.7 53.1 -58.0 -16.4 28.3 37.6 0.6 53 55 A A T 3 S+ 0 0 64 1,-0.1 2,-0.7 2,-0.0 -1,-0.3 0.313 87.8 92.6-103.8 7.2 26.3 34.4 1.4 54 56 A S <> - 0 0 37 -3,-2.3 4,-2.0 1,-0.2 3,-0.3 -0.867 49.2-173.7-108.3 106.9 27.1 34.3 5.1 55 57 A E H > S+ 0 0 46 -2,-0.7 4,-1.8 1,-0.2 -1,-0.2 0.927 86.9 57.0 -60.2 -44.8 24.5 36.0 7.3 56 58 A D H 4 S+ 0 0 108 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.827 110.8 42.3 -56.8 -35.6 26.7 35.5 10.4 57 59 A A H > S+ 0 0 42 -3,-0.3 4,-1.0 -6,-0.2 -1,-0.2 0.842 111.8 54.7 -80.0 -35.6 29.7 37.3 8.8 58 60 A L H X S+ 0 0 0 -4,-2.0 4,-2.5 -7,-0.2 5,-0.2 0.802 95.1 67.3 -69.6 -31.0 27.6 40.1 7.3 59 61 A V H X S+ 0 0 29 -4,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.927 101.4 44.2 -59.1 -50.2 25.9 41.2 10.6 60 62 A P H > S+ 0 0 64 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.893 114.0 52.8 -61.4 -39.8 29.0 42.6 12.4 61 63 A L H < S+ 0 0 30 -4,-1.0 3,-0.3 1,-0.2 -2,-0.2 0.926 112.0 44.4 -60.7 -47.0 30.1 44.3 9.2 62 64 A A H >< S+ 0 0 0 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.906 110.3 54.4 -64.9 -43.3 26.7 46.0 8.9 63 65 A S H 3< S+ 0 0 52 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.758 117.6 35.8 -66.2 -24.1 26.5 47.0 12.5 64 66 A H T 3< S+ 0 0 147 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.173 82.2 155.8-113.5 18.0 29.8 48.8 12.4 65 67 A L < - 0 0 3 -3,-1.3 2,-1.2 1,-0.1 -3,-0.1 -0.187 35.0-148.0 -49.7 121.5 29.6 50.2 8.8 66 68 A D + 0 0 86 2,-0.0 15,-2.6 15,-0.0 2,-0.3 -0.717 44.2 135.8 -97.4 87.6 31.8 53.2 8.5 67 69 A V E + E 0 80A 5 -2,-1.2 2,-0.3 13,-0.2 13,-0.2 -0.974 26.3 176.6-134.7 148.9 29.9 55.3 6.0 68 70 A R E - E 0 79A 147 11,-1.3 11,-2.5 -2,-0.3 2,-0.5 -0.989 18.7-142.2-149.3 145.2 29.0 59.0 5.6 69 71 A F E -DE 31 78A 14 -38,-0.6 -38,-0.5 -2,-0.3 2,-0.4 -0.937 17.7-176.2-112.0 130.8 27.2 60.9 2.8 70 72 A V E - E 0 77A 40 7,-2.3 7,-3.5 -2,-0.5 2,-0.5 -0.986 9.6-157.1-127.6 137.2 28.3 64.4 1.9 71 73 A S E + E 0 76A 17 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.967 12.7 176.1-118.8 126.7 26.6 66.7 -0.7 72 74 A T E > S- E 0 75A 64 3,-2.6 3,-2.5 -2,-0.5 -2,-0.0 -0.990 74.7 -19.7-131.2 121.1 28.5 69.5 -2.4 73 75 A N T 3 S- 0 0 139 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.819 129.4 -51.4 51.5 34.3 26.8 71.6 -5.1 74 76 A G T 3 S+ 0 0 28 1,-0.3 2,-0.6 -53,-0.2 -1,-0.3 0.569 112.8 126.0 81.8 7.4 24.3 68.9 -5.5 75 77 A N E < -E 72 0A 109 -3,-2.5 -3,-2.6 -54,-0.1 2,-0.5 -0.896 52.5-143.5-103.7 123.3 27.1 66.3 -5.9 76 78 A L E -E 71 0A 44 -2,-0.6 2,-0.5 -5,-0.2 -5,-0.2 -0.740 11.3-165.1 -92.5 125.1 26.9 63.3 -3.5 77 79 A E E -E 70 0A 82 -7,-3.5 -7,-2.3 -2,-0.5 2,-0.6 -0.915 4.8-159.1-107.4 132.0 30.0 61.8 -2.1 78 80 A V E -E 69 0A 4 -2,-0.5 7,-3.4 -9,-0.2 2,-0.8 -0.936 10.6-165.0-113.8 104.8 29.8 58.3 -0.5 79 81 A I E -EF 68 84A 14 -11,-2.5 -11,-1.3 -2,-0.6 2,-0.6 -0.824 6.7-175.3 -98.7 108.5 32.7 57.9 1.8 80 82 A L E > S-EF 67 83A 3 3,-2.5 3,-1.7 -2,-0.8 -13,-0.2 -0.916 75.8 -21.4-105.2 116.0 33.3 54.3 2.9 81 83 A E T 3 S- 0 0 74 -15,-2.6 -1,-0.2 -2,-0.6 -14,-0.1 0.898 130.8 -46.5 52.7 46.0 36.1 54.0 5.4 82 84 A G T 3 S+ 0 0 55 -3,-0.2 2,-0.4 -16,-0.2 -1,-0.3 0.147 119.8 96.1 88.1 -20.5 37.6 57.3 4.4 83 85 A E E < S-F 80 0A 133 -3,-1.7 -3,-2.5 2,-0.0 2,-0.4 -0.839 75.9-116.2-109.3 144.2 37.6 56.9 0.6 84 86 A D E +F 79 0A 82 -2,-0.4 -5,-0.2 -5,-0.3 4,-0.1 -0.618 34.8 169.5 -76.3 126.0 34.9 58.1 -1.9 85 87 A V > + 0 0 6 -7,-3.4 4,-2.2 -2,-0.4 -1,-0.1 0.044 33.4 124.3-123.5 21.8 33.2 55.2 -3.5 86 88 A S T 4 S+ 0 0 35 -8,-0.3 4,-0.4 1,-0.2 -1,-0.1 0.838 79.0 46.7 -53.0 -35.4 30.4 57.0 -5.3 87 89 A G T >4 S+ 0 0 55 2,-0.2 3,-1.4 1,-0.2 -1,-0.2 0.943 109.1 52.0 -73.2 -48.0 31.5 55.6 -8.6 88 90 A E G >4 S+ 0 0 86 1,-0.3 3,-1.6 2,-0.2 6,-0.3 0.863 102.4 61.4 -54.3 -41.4 31.9 52.0 -7.5 89 91 A I G 3< S+ 0 0 12 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.683 94.4 63.2 -62.4 -20.3 28.4 51.9 -5.9 90 92 A R G < S+ 0 0 96 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.464 79.8 108.1 -87.5 0.1 26.7 52.5 -9.3 91 93 A T S <> S- 0 0 58 -3,-1.6 4,-1.9 -4,-0.2 5,-0.1 -0.411 74.2-128.7 -79.0 154.1 27.9 49.3 -10.9 92 94 A Q H > S+ 0 0 115 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.868 108.2 61.8 -66.7 -35.6 25.6 46.4 -11.6 93 95 A E H > S+ 0 0 138 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.914 108.1 40.8 -56.1 -48.4 28.0 44.1 -9.8 94 96 A V H > S+ 0 0 1 -6,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.874 112.4 56.9 -69.3 -35.2 27.6 46.0 -6.5 95 97 A A H X S+ 0 0 8 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.853 108.8 47.0 -64.1 -34.1 23.9 46.2 -7.2 96 98 A N H X S+ 0 0 90 -4,-2.4 4,-1.4 2,-0.2 3,-0.4 0.898 111.2 48.7 -74.8 -41.9 23.7 42.5 -7.5 97 99 A A H X S+ 0 0 7 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.842 106.7 59.5 -65.3 -32.0 25.7 41.8 -4.4 98 100 A A H X S+ 0 0 9 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.823 102.5 52.0 -65.0 -32.0 23.5 44.3 -2.6 99 101 A S H X S+ 0 0 83 -4,-0.9 4,-0.5 -3,-0.4 -1,-0.2 0.854 110.0 48.6 -72.4 -36.0 20.5 42.1 -3.5 100 102 A Q H >< S+ 0 0 108 -4,-1.4 3,-0.9 2,-0.2 4,-0.4 0.931 113.3 46.5 -67.1 -48.0 22.2 39.0 -2.0 101 103 A V H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.875 108.4 56.1 -61.6 -41.1 23.1 40.9 1.2 102 104 A A H 3< S+ 0 0 27 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.611 90.2 76.3 -68.8 -14.7 19.6 42.3 1.6 103 105 A A T << S+ 0 0 67 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 0.784 76.8 87.4 -70.4 -25.5 18.0 38.9 1.5 104 106 A F X> - 0 0 54 -3,-1.1 4,-2.1 -4,-0.4 3,-0.6 -0.656 67.4-148.9 -85.1 125.0 19.0 38.1 5.1 105 107 A P H 3> S+ 0 0 79 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.864 98.5 50.5 -53.9 -46.1 16.7 39.1 8.0 106 108 A R H 3> S+ 0 0 101 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.794 109.4 51.8 -69.1 -25.7 19.5 39.6 10.5 107 109 A V H <> S+ 0 0 0 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.913 109.5 48.1 -75.4 -43.0 21.4 41.8 8.0 108 110 A R H X S+ 0 0 107 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.877 112.1 51.2 -64.5 -35.4 18.4 44.1 7.4 109 111 A E H X S+ 0 0 89 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.891 109.9 48.4 -67.0 -41.4 17.9 44.3 11.2 110 112 A A H X S+ 0 0 3 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.890 111.8 49.6 -66.5 -37.2 21.5 45.3 11.7 111 113 A L H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.789 105.4 58.4 -72.1 -25.9 21.3 47.9 9.0 112 114 A L H X S+ 0 0 42 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.954 109.5 43.4 -65.8 -48.7 18.1 49.2 10.6 113 115 A R H X S+ 0 0 146 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.893 112.9 52.7 -62.9 -40.2 20.1 49.9 13.8 114 116 A R H < S+ 0 0 47 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.865 108.9 49.3 -65.1 -37.0 23.0 51.4 11.8 115 117 A Q H >< S+ 0 0 11 -4,-2.1 3,-1.8 1,-0.2 4,-0.2 0.893 106.4 55.5 -69.9 -39.5 20.7 53.8 9.9 116 118 A R H >< S+ 0 0 106 -4,-2.0 3,-1.5 1,-0.3 -1,-0.2 0.804 96.8 66.9 -63.5 -25.4 19.1 55.0 13.2 117 119 A A T 3< S+ 0 0 58 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.503 83.0 74.3 -73.8 -3.8 22.6 55.8 14.5 118 120 A F T < + 0 0 14 -3,-1.8 2,-1.2 -4,-0.1 -1,-0.3 0.603 68.5 105.1 -81.3 -12.8 22.9 58.6 11.9 119 121 A R < + 0 0 41 -3,-1.5 2,-0.3 -4,-0.2 -116,-0.2 -0.593 49.0 132.1 -74.5 99.1 20.4 60.7 13.9 120 122 A E - 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0 0 35 -2,-0.3 4,-2.0 1,-0.1 3,-0.5 -0.458 35.5-108.4 -79.5 160.9 8.7 72.5 -10.3 195 209 A I H > S+ 0 0 34 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.816 122.6 54.7 -60.6 -29.8 11.6 70.9 -8.4 196 210 A E H > S+ 0 0 126 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.853 108.9 48.2 -70.5 -33.8 12.7 74.4 -7.3 197 211 A Q H > S+ 0 0 89 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.811 107.7 54.9 -75.2 -31.5 9.2 74.9 -5.9 198 212 A V H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.924 109.0 47.8 -67.0 -43.8 9.2 71.6 -4.2 199 213 A I H X S+ 0 0 35 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.899 111.8 50.4 -63.4 -41.4 12.4 72.5 -2.4 200 214 A E H X S+ 0 0 103 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.962 113.3 45.0 -61.1 -51.8 11.0 75.9 -1.4 201 215 A K H X S+ 0 0 102 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.750 112.3 51.5 -65.8 -25.5 7.8 74.3 -0.0 202 216 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.897 111.5 47.3 -76.9 -42.0 9.7 71.6 1.8 203 217 A L H X S+ 0 0 45 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.876 111.1 51.6 -65.7 -38.6 12.0 74.1 3.5 204 218 A Q H X S+ 0 0 74 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.903 111.3 47.0 -65.7 -41.0 9.1 76.3 4.5 205 219 A Y H X S+ 0 0 68 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.933 111.7 50.5 -65.6 -46.2 7.2 73.4 6.1 206 220 A A H X S+ 0 0 5 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.891 110.2 51.6 -58.7 -40.3 10.4 72.3 7.9 207 221 A R H X S+ 0 0 99 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.917 107.5 50.8 -63.6 -44.3 10.8 75.9 9.2 208 222 A Q H < S+ 0 0 98 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.811 118.2 40.4 -64.5 -28.5 7.3 76.2 10.5 209 223 A K H < S+ 0 0 116 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.738 129.9 23.9 -92.1 -25.7 7.7 72.9 12.3 210 224 A L H < S- 0 0 68 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.581 127.2 -11.6-118.8 -11.3 11.3 73.3 13.6 211 225 A A < + 0 0 71 -4,-2.9 -4,-0.1 -5,-0.3 0, 0.0 -0.262 68.9 112.2-148.3-125.5 12.1 77.1 13.8 212 226 A L 0 0 88 1,-0.2 0, 0.0 -2,-0.1 0, 0.0 0.534 360.0 360.0 47.7 159.5 10.7 80.5 12.7 213 227 A A 0 0 166 0, 0.0 -1,-0.2 0, 0.0 -5,-0.0 -0.611 360.0 360.0 78.2 360.0 9.3 83.3 14.9