==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-SEP-98 2CMK . COMPND 2 MOLECULE: PROTEIN (CYTIDINE MONOPHOSPHATE KINASE); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.GOLINELLI-PIMPANEAU,P.BRIOZZO . 221 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11565.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 3.6 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 . 1 0.5 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 . 21 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.3 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 0 0 2 0 2 1 2 0 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 . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 143 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-149.5 64.9 77.5 0.3 2 4 A I - 0 0 144 120,-0.1 118,-0.1 118,-0.0 117,-0.0 -0.975 360.0-104.3-147.3 138.6 64.1 74.3 2.4 3 5 A A - 0 0 10 -2,-0.3 120,-0.2 116,-0.2 2,-0.1 -0.441 29.2-129.7 -73.7 130.1 65.3 73.4 5.9 4 6 A P - 0 0 46 0, 0.0 120,-2.5 0, 0.0 2,-0.3 -0.400 23.1-157.0 -73.4 151.9 68.0 70.7 6.3 5 7 A V E -a 124 0A 0 118,-0.2 136,-1.4 133,-0.1 2,-0.5 -0.993 15.5-161.4-135.7 141.6 67.4 67.8 8.8 6 8 A I E -ab 125 141A 2 118,-2.4 120,-2.6 -2,-0.3 2,-0.5 -0.990 20.0-155.3-119.4 120.4 69.7 65.5 10.7 7 9 A T E -ab 126 142A 0 134,-2.2 136,-3.1 -2,-0.5 2,-0.6 -0.894 9.4-169.8-102.4 131.7 67.8 62.4 11.9 8 10 A I E +ab 127 143A 0 118,-3.2 120,-2.1 -2,-0.5 2,-0.3 -0.959 14.7 169.8-124.4 104.7 69.1 60.5 14.9 9 11 A D E +ab 128 144A 7 134,-2.2 136,-2.7 -2,-0.6 120,-0.2 -0.817 12.5 123.0-108.2 158.9 67.3 57.2 15.4 10 12 A G - 0 0 0 118,-1.1 136,-0.2 -2,-0.3 3,-0.1 -0.894 53.7 -65.6 164.0 169.0 68.2 54.4 17.8 11 13 A P > - 0 0 0 0, 0.0 3,-1.5 0, 0.0 5,-0.3 -0.132 67.7 -67.9 -74.7 171.2 67.0 52.1 20.7 12 14 A S T 3 S+ 0 0 25 1,-0.2 168,-0.1 164,-0.2 140,-0.0 -0.364 118.9 12.7 -61.1 130.1 66.1 53.2 24.2 13 15 A G T 3 S+ 0 0 47 -3,-0.1 -1,-0.2 -2,-0.1 142,-0.1 0.620 84.2 125.3 79.4 14.3 69.1 54.4 26.3 14 16 A A S < S- 0 0 1 -3,-1.5 188,-0.1 131,-0.1 -2,-0.1 0.572 85.8-102.4 -80.0 -12.1 71.5 54.7 23.3 15 17 A G S > S+ 0 0 34 -4,-0.2 4,-2.0 130,-0.1 5,-0.2 0.621 76.7 137.5 101.5 14.0 72.2 58.3 24.2 16 18 A K H > + 0 0 15 -5,-0.3 4,-2.8 1,-0.2 5,-0.3 0.902 68.7 57.0 -57.8 -45.0 70.1 60.1 21.6 17 19 A G H > S+ 0 0 45 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.894 109.9 43.7 -56.8 -44.6 68.9 62.7 24.0 18 20 A T H > S+ 0 0 56 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 115.1 48.2 -67.0 -46.2 72.3 63.9 24.9 19 21 A L H X S+ 0 0 2 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.857 110.6 50.9 -62.9 -42.1 73.6 63.9 21.3 20 22 A C H X S+ 0 0 1 -4,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.866 110.5 49.4 -66.3 -34.2 70.6 65.8 20.0 21 23 A K H X S+ 0 0 108 -4,-1.4 4,-1.4 -5,-0.3 -2,-0.2 0.902 112.5 47.5 -70.3 -42.6 71.0 68.4 22.6 22 24 A A H X S+ 0 0 24 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.902 114.9 45.5 -66.1 -43.9 74.8 68.8 21.9 23 25 A M H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.4 0.955 109.8 52.3 -65.7 -51.1 74.3 69.1 18.1 24 26 A A H X>S+ 0 0 11 -4,-2.3 5,-1.4 1,-0.2 4,-0.9 0.822 114.3 44.6 -56.6 -31.7 71.3 71.5 18.2 25 27 A E H <5S+ 0 0 154 -4,-1.4 -1,-0.2 3,-0.2 -2,-0.2 0.855 114.4 49.0 -81.7 -32.4 73.4 73.8 20.4 26 28 A A H <5S+ 0 0 38 -4,-1.8 -2,-0.2 1,-0.2 -3,-0.2 0.944 122.6 32.2 -67.9 -50.9 76.5 73.4 18.3 27 29 A L H <5S- 0 0 35 -4,-3.2 -1,-0.2 -5,-0.1 -2,-0.2 0.630 103.5-128.4 -81.6 -17.6 74.7 74.1 15.0 28 30 A Q T <5 + 0 0 155 -4,-0.9 -3,-0.2 -5,-0.4 2,-0.1 0.915 61.6 140.1 66.9 44.9 72.2 76.5 16.6 29 31 A W < - 0 0 53 -5,-1.4 2,-0.2 -6,-0.2 95,-0.2 -0.441 56.0 -83.6-109.3-176.6 69.3 74.5 15.0 30 32 A H E -c 124 0A 68 93,-2.2 95,-2.3 90,-0.3 2,-0.4 -0.599 38.2-141.9 -89.2 154.4 65.9 73.4 16.1 31 33 A L E -c 125 0A 49 -2,-0.2 2,-0.4 93,-0.2 95,-0.2 -0.929 12.8-170.1-122.6 139.2 65.3 70.2 18.1 32 34 A L E -c 126 0A 1 93,-2.3 95,-2.9 -2,-0.4 2,-1.0 -0.975 5.1-169.1-127.2 113.8 62.5 67.6 17.9 33 35 A D E > -c 127 0A 32 -2,-0.4 4,-0.6 93,-0.2 3,-0.4 -0.870 8.6-177.1-100.2 96.3 62.2 65.0 20.6 34 36 A S H >> S+ 0 0 5 93,-2.2 4,-1.2 -2,-1.0 3,-0.7 0.812 76.1 63.3 -66.6 -29.0 59.6 62.8 18.9 35 37 A G H 3> S+ 0 0 23 92,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.880 95.4 59.9 -62.9 -35.5 59.4 60.4 21.9 36 38 A A H 3> S+ 0 0 0 -3,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.808 100.0 58.0 -63.8 -27.4 58.0 63.2 24.0 37 39 A I H S+ 0 0 2 -4,-2.0 5,-2.5 -5,-0.2 -2,-0.2 0.895 110.8 47.1 -69.3 -44.4 45.0 59.5 27.3 46 48 A L H ><5S+ 0 0 49 -4,-2.2 3,-0.8 3,-0.2 -2,-0.2 0.920 115.7 45.6 -63.3 -43.6 45.7 58.5 31.0 47 49 A H H 3<5S+ 0 0 87 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.873 114.9 46.1 -66.9 -40.5 44.2 61.8 32.3 48 50 A H T 3<5S- 0 0 88 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.259 110.6-117.6 -89.5 11.0 41.1 61.7 30.1 49 51 A H T < 5 + 0 0 174 -3,-0.8 2,-0.4 1,-0.2 -3,-0.2 0.817 57.5 158.3 56.7 37.8 40.3 58.1 30.8 50 52 A V < - 0 0 35 -5,-2.5 2,-0.4 -6,-0.2 -1,-0.2 -0.801 49.4-109.6 -93.0 130.2 40.8 57.1 27.1 51 53 A D > - 0 0 98 -2,-0.4 3,-1.3 1,-0.2 7,-0.2 -0.452 21.9-155.5 -63.1 117.2 41.6 53.3 26.6 52 54 A V T 3 S+ 0 0 25 -2,-0.4 -1,-0.2 1,-0.3 -6,-0.0 0.489 90.6 58.3 -74.3 -3.4 45.2 53.0 25.5 53 55 A A T 3 S+ 0 0 61 1,-0.1 2,-0.5 48,-0.0 -1,-0.3 0.199 90.6 84.7-110.5 17.8 44.5 49.6 23.8 54 56 A S X> - 0 0 35 -3,-1.3 4,-1.9 1,-0.1 3,-0.6 -0.915 55.2-167.6-126.6 105.4 41.8 51.0 21.5 55 57 A E H 3> S+ 0 0 47 -2,-0.5 4,-1.7 1,-0.2 -1,-0.1 0.844 90.1 56.7 -58.5 -35.8 42.8 52.7 18.2 56 58 A D H 34 S+ 0 0 114 1,-0.2 -1,-0.2 2,-0.2 -2,-0.0 0.849 109.2 44.5 -64.7 -38.4 39.3 54.1 17.7 57 59 A A H <> S+ 0 0 38 -3,-0.6 4,-0.7 -6,-0.2 -1,-0.2 0.854 112.1 53.4 -74.8 -35.6 39.4 56.0 21.0 58 60 A L H X S+ 0 0 0 -4,-1.9 4,-3.0 -7,-0.2 5,-0.2 0.816 94.5 68.3 -72.1 -31.7 42.9 57.3 20.6 59 61 A V H X S+ 0 0 29 -4,-1.7 4,-3.0 2,-0.2 5,-0.3 0.934 97.3 49.0 -56.6 -52.6 42.4 58.9 17.1 60 62 A P H > S+ 0 0 65 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.881 116.2 48.2 -54.0 -37.0 40.1 61.8 18.2 61 63 A L H >X S+ 0 0 23 -4,-0.7 3,-0.6 2,-0.2 4,-0.5 0.941 111.1 47.2 -68.3 -50.8 42.7 62.4 20.9 62 64 A A H >< S+ 0 0 0 -4,-3.0 3,-0.6 1,-0.2 -1,-0.2 0.874 114.3 48.1 -61.2 -38.0 45.7 62.3 18.7 63 65 A S H 3< S+ 0 0 59 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.698 117.7 40.5 -79.0 -14.3 44.1 64.6 16.1 64 66 A H H << S+ 0 0 148 -4,-0.9 2,-0.3 -3,-0.6 -1,-0.2 0.267 79.6 150.5-115.9 14.9 43.0 67.1 18.8 65 67 A L << - 0 0 10 -3,-0.6 2,-1.1 -4,-0.5 -3,-0.1 -0.269 34.0-154.8 -56.8 110.8 46.1 67.1 20.9 66 68 A D + 0 0 83 -2,-0.3 15,-2.8 2,-0.0 2,-0.3 -0.713 39.6 137.8 -89.7 95.2 46.7 70.5 22.7 67 69 A V E -E 80 0B 30 -2,-1.1 2,-0.3 13,-0.2 13,-0.2 -0.981 31.8-168.8-142.5 149.5 50.4 70.6 23.3 68 70 A R E -E 79 0B 126 11,-2.3 11,-3.5 -2,-0.3 2,-0.6 -0.991 13.4-150.1-136.7 142.8 53.3 73.1 23.1 69 71 A F E -E 78 0B 48 -2,-0.3 2,-0.8 9,-0.2 9,-0.2 -0.956 28.8-129.5-112.4 111.3 57.0 72.6 23.3 70 72 A V E -E 77 0B 33 7,-2.1 7,-1.1 -2,-0.6 3,-0.1 -0.605 36.8 -93.7 -81.9 112.9 58.6 75.7 24.7 71 73 A S - 0 0 96 -2,-0.8 4,-0.1 5,-0.1 -1,-0.1 0.307 54.4 -84.2 -19.6 115.7 61.3 76.8 22.6 72 74 A T + 0 0 84 1,-0.2 4,-0.1 -41,-0.1 -1,-0.1 0.192 54.7 163.8 -22.6 144.1 64.6 75.6 23.8 73 75 A N S S- 0 0 119 2,-0.4 -1,-0.2 -3,-0.1 3,-0.1 0.455 79.2 -64.6-138.0 -36.2 66.0 77.8 26.5 74 76 A G S S+ 0 0 58 1,-0.5 2,-0.3 0, 0.0 -2,-0.1 -0.059 131.4 39.4 165.4 -23.2 68.7 75.6 28.0 75 77 A N S S- 0 0 144 -4,-0.1 -1,-0.5 2,-0.0 -2,-0.4 -0.945 88.9-118.7-139.4 147.0 66.1 73.1 29.2 76 78 A L - 0 0 68 -2,-0.3 2,-0.4 -4,-0.1 -5,-0.1 -0.852 18.9-155.0-103.8 136.2 62.9 72.0 27.3 77 79 A E E -E 70 0B 76 -7,-1.1 -7,-2.1 -2,-0.4 2,-0.6 -0.843 2.7-158.8-106.4 131.7 59.3 72.4 28.4 78 80 A V E -E 69 0B 4 -2,-0.4 7,-2.8 -9,-0.2 2,-0.6 -0.953 12.2-166.4-113.3 116.1 56.3 70.2 27.4 79 81 A I E -EF 68 84B 14 -11,-3.5 -11,-2.3 -2,-0.6 2,-0.5 -0.906 4.9-173.9-110.3 115.7 53.0 72.0 27.9 80 82 A L E > S-EF 67 83B 6 3,-2.5 3,-2.9 -2,-0.6 -13,-0.2 -0.930 74.5 -21.2-109.1 125.2 49.8 69.9 27.7 81 83 A E T 3 S- 0 0 90 -15,-2.8 -1,-0.2 -2,-0.5 -14,-0.1 0.889 129.6 -50.4 44.4 43.8 46.5 71.7 27.8 82 84 A G T 3 S+ 0 0 53 -3,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.346 116.4 108.5 80.9 -5.3 48.2 74.7 29.4 83 85 A E E < S-F 80 0B 130 -3,-2.9 -3,-2.5 2,-0.0 2,-0.6 -0.861 72.6-119.8-109.2 139.5 50.0 72.8 32.2 84 86 A D E +F 79 0B 92 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.652 37.4 167.7 -74.4 118.4 53.8 72.1 32.3 85 87 A V > + 0 0 5 -7,-2.8 4,-1.9 -2,-0.6 5,-0.2 0.055 29.8 126.1-121.0 22.6 54.1 68.3 32.3 86 88 A S T 4 S+ 0 0 29 -8,-0.4 4,-0.1 1,-0.2 -1,-0.1 0.807 80.3 37.7 -52.4 -36.8 57.8 68.0 31.6 87 89 A G T >4 S+ 0 0 57 1,-0.1 3,-1.3 2,-0.1 -1,-0.2 0.874 112.2 56.9 -86.2 -35.1 58.5 65.8 34.6 88 90 A E G >4 S+ 0 0 80 1,-0.3 3,-1.4 2,-0.2 6,-0.3 0.781 96.3 62.4 -67.2 -29.0 55.3 63.7 34.4 89 91 A I G 3< S+ 0 0 0 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.1 0.598 98.0 61.8 -72.9 -7.1 56.0 62.5 30.9 90 92 A R G < S+ 0 0 119 -3,-1.3 -1,-0.2 -5,-0.2 2,-0.2 0.305 80.7 107.6-100.3 10.4 59.1 60.9 32.2 91 93 A T S X> S- 0 0 57 -3,-1.4 4,-2.3 1,-0.1 3,-0.6 -0.587 79.1-116.1 -89.8 156.2 57.4 58.5 34.7 92 94 A Q H 3> S+ 0 0 129 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.763 112.6 59.1 -57.8 -33.5 57.1 54.7 34.1 93 95 A E H 3> S+ 0 0 126 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.919 111.8 42.0 -63.6 -42.9 53.3 54.8 33.9 94 96 A V H <> S+ 0 0 0 -3,-0.6 4,-2.5 -6,-0.3 -2,-0.2 0.917 112.8 50.9 -70.1 -46.4 53.6 57.2 30.9 95 97 A A H X S+ 0 0 25 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.870 111.9 49.9 -62.4 -33.1 56.5 55.4 29.2 96 98 A N H >X S+ 0 0 88 -4,-2.1 4,-1.0 -5,-0.2 3,-0.6 0.951 112.6 44.1 -69.9 -49.7 54.6 52.2 29.4 97 99 A A H 3X S+ 0 0 6 -4,-2.0 4,-2.4 1,-0.2 3,-0.4 0.854 106.9 64.3 -63.3 -32.6 51.3 53.6 28.0 98 100 A A H 3X S+ 0 0 10 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.837 97.7 53.1 -60.5 -36.9 53.4 55.4 25.3 99 101 A S H << S+ 0 0 43 -4,-1.1 4,-0.5 -3,-0.6 -1,-0.2 0.822 110.9 47.3 -70.0 -30.5 54.6 52.1 23.8 100 102 A Q H >< S+ 0 0 68 -4,-1.0 3,-1.0 -3,-0.4 -2,-0.2 0.942 112.8 47.0 -73.5 -47.8 51.1 50.9 23.4 101 103 A V H >< S+ 0 0 0 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.832 107.6 58.4 -59.8 -38.3 49.8 54.1 21.9 102 104 A A T 3< S+ 0 0 7 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.666 91.4 70.7 -68.0 -21.7 52.7 54.2 19.4 103 105 A A T < S+ 0 0 42 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.488 77.4 96.8 -78.0 -1.6 51.9 50.8 18.0 104 106 A F <> - 0 0 43 -3,-1.2 4,-2.7 -4,-0.1 5,-0.1 -0.812 61.3-151.9 -98.5 128.1 48.7 52.1 16.1 105 107 A P H > S+ 0 0 51 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.890 97.5 45.3 -55.4 -54.4 48.8 53.0 12.4 106 108 A R H > S+ 0 0 108 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.768 113.4 52.5 -67.7 -26.0 46.0 55.6 12.4 107 109 A V H > S+ 0 0 0 2,-0.2 4,-0.9 1,-0.1 3,-0.3 0.954 109.9 47.5 -73.1 -49.0 47.5 57.1 15.6 108 110 A R H >X S+ 0 0 19 -4,-2.7 3,-0.9 1,-0.2 4,-0.7 0.903 110.4 53.1 -57.8 -43.6 50.9 57.4 14.0 109 111 A E H >X S+ 0 0 136 -4,-2.4 3,-0.7 1,-0.3 4,-0.5 0.856 103.3 56.6 -58.4 -41.1 49.4 59.0 10.8 110 112 A A H 3< S+ 0 0 32 -4,-1.3 4,-0.4 -3,-0.3 -1,-0.3 0.727 109.2 48.5 -64.6 -20.3 47.5 61.6 12.9 111 113 A L H < S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 4,-0.3 0.904 111.5 52.8 -68.0 -46.4 56.2 66.4 13.6 116 118 A R H >< S+ 0 0 108 -4,-2.4 3,-1.4 1,-0.3 -1,-0.2 0.773 96.2 70.0 -63.2 -25.2 57.0 67.6 10.1 117 119 A A T 3< S+ 0 0 80 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.529 85.0 70.3 -70.1 -8.9 55.9 71.1 11.0 118 120 A F T < S+ 0 0 51 -3,-1.6 2,-0.7 -4,-0.1 -1,-0.3 0.735 70.4 102.3 -79.1 -25.6 59.0 71.3 13.2 119 121 A R < + 0 0 63 -3,-1.4 2,-0.3 -4,-0.3 -116,-0.2 -0.476 54.8 137.8 -62.2 106.9 61.4 71.4 10.2 120 122 A E > - 0 0 119 -2,-0.7 3,-1.6 3,-0.2 -90,-0.3 -0.969 43.7 -29.8-153.0 160.4 62.2 75.1 10.0 121 123 A L T 3 S+ 0 0 115 1,-0.4 -118,-0.1 -2,-0.3 -92,-0.0 -0.298 120.1 17.4 -55.2 136.1 65.1 77.5 9.4 122 124 A P T 3 S- 0 0 67 0, 0.0 -1,-0.4 0, 0.0 2,-0.3 -0.999 122.7 -72.9 -90.4 -0.9 67.9 77.1 10.0 123 125 A G < - 0 0 0 -3,-1.6 -93,-2.2 -120,-0.2 2,-0.4 -0.920 36.7-104.6 166.6 174.3 67.4 73.3 10.2 124 126 A L E -ac 5 30A 0 -120,-2.5 -118,-2.4 -2,-0.3 2,-0.6 -0.973 7.9-160.7-133.0 138.7 66.1 70.5 12.3 125 127 A I E -ac 6 31A 0 -95,-2.3 -93,-2.3 -2,-0.4 2,-0.5 -0.986 24.5-163.7-113.6 110.4 67.7 67.9 14.6 126 128 A A E -ac 7 32A 0 -120,-2.6 -118,-3.2 -2,-0.6 2,-0.4 -0.917 7.8-164.3-107.8 130.7 65.1 65.1 14.9 127 129 A D E +ac 8 33A 11 -95,-2.9 -93,-2.2 -2,-0.5 -92,-0.3 -0.896 39.0 88.1-111.2 130.1 65.3 62.4 17.6 128 130 A G E S-a 9 0A 1 -120,-2.1 -118,-1.1 -2,-0.4 -112,-0.1 -0.891 77.4 -83.7 179.6-154.7 63.3 59.2 17.4 129 131 A R S S+ 0 0 58 -2,-0.3 63,-0.4 -120,-0.2 -1,-0.1 0.606 118.8 22.6-113.0 -36.0 62.8 55.7 16.2 130 132 A D S >>S+ 0 0 2 1,-0.1 4,-2.1 61,-0.1 5,-2.1 -0.076 80.8 118.4-126.0 33.6 61.6 56.4 12.6 131 133 A M I 4>S+ 0 0 0 1,-0.2 5,-3.3 3,-0.2 8,-0.2 0.963 86.1 35.2 -68.7 -43.5 62.8 59.8 11.7 132 134 A G I 45S+ 0 0 2 1,-0.2 -1,-0.2 3,-0.2 64,-0.1 0.543 124.8 41.7 -87.2 -7.7 65.0 58.7 8.8 133 135 A T I 45S+ 0 0 53 61,-0.1 -2,-0.2 -3,-0.1 -1,-0.2 0.677 133.4 4.1-108.0 -26.5 62.7 55.9 7.6 134 136 A V I <5S+ 0 0 53 -4,-2.1 -3,-0.2 55,-0.1 -2,-0.1 0.687 129.5 36.0-126.3 -53.8 59.3 57.5 7.9 135 137 A V I < + 0 0 0 -5,-3.3 3,-2.2 -6,-0.4 -1,-0.2 -0.424 68.8 148.1-133.1 57.9 62.1 62.5 7.2 137 139 A P T 3 S+ 0 0 67 0, 0.0 -5,-0.1 0, 0.0 -1,-0.1 0.665 78.4 59.4 -67.4 -11.2 63.2 59.8 4.7 138 140 A D T 3 S+ 0 0 92 -3,-0.1 -133,-0.1 3,-0.0 -6,-0.1 0.282 77.9 137.2 -95.8 4.6 64.4 62.8 2.6 139 141 A A < - 0 0 5 -3,-2.2 -133,-0.1 -8,-0.2 3,-0.1 -0.316 51.6-146.0 -56.5 129.0 66.8 63.8 5.4 140 142 A P S S+ 0 0 58 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.772 87.3 37.1 -69.6 -26.0 70.2 64.8 4.0 141 143 A V E -b 6 0A 8 -136,-1.4 -134,-2.2 2,-0.0 2,-0.4 -0.996 69.9-179.2-129.4 124.6 72.1 63.4 7.1 142 144 A K E -b 7 0A 12 -2,-0.4 56,-2.8 54,-0.4 2,-0.4 -0.993 1.4-177.8-129.1 129.5 70.9 60.2 8.9 143 145 A I E -bd 8 198A 1 -136,-3.1 -134,-2.2 -2,-0.4 2,-0.6 -0.967 13.8-158.6-126.6 134.8 72.5 58.6 12.0 144 146 A F E -bd 9 199A 7 54,-2.6 56,-2.7 -2,-0.4 2,-0.5 -0.956 15.5-159.3-114.7 106.4 71.6 55.4 13.7 145 147 A L E + d 0 200A 1 -136,-2.7 2,-0.2 -2,-0.6 56,-0.2 -0.779 22.8 159.6 -90.0 123.3 72.9 55.5 17.3 146 148 A D E + d 0 201A 32 54,-2.6 56,-2.7 -2,-0.5 2,-0.3 -0.785 18.9 176.3-138.0 175.0 73.2 52.1 19.0 147 149 A A - 0 0 2 -2,-0.2 -132,-0.0 54,-0.2 54,-0.0 -0.898 45.1 -79.4-173.4 151.5 74.9 50.2 21.8 148 150 A S > - 0 0 39 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.230 37.4-122.7 -60.0 150.3 74.8 46.7 23.3 149 151 A S H > S+ 0 0 12 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.872 113.4 54.2 -62.6 -34.0 71.9 46.0 25.6 150 152 A E H > S+ 0 0 94 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.931 109.3 46.2 -67.4 -42.7 74.3 45.0 28.3 151 153 A E H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.930 112.3 51.0 -66.5 -41.7 76.1 48.3 28.0 152 154 A R H X S+ 0 0 9 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.873 109.5 50.9 -63.2 -34.2 72.9 50.2 28.0 153 155 A A H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.904 109.2 50.2 -68.3 -41.4 71.7 48.3 31.2 154 156 A H H X S+ 0 0 85 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.903 111.0 49.8 -61.7 -44.0 75.0 49.1 33.0 155 157 A R H X S+ 0 0 72 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.902 111.4 47.5 -62.0 -45.7 74.6 52.8 32.1 156 158 A R H X S+ 0 0 38 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.920 110.3 54.7 -63.9 -39.0 71.0 52.9 33.3 157 159 A M H X S+ 0 0 29 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.929 106.4 48.8 -60.8 -46.1 72.1 51.1 36.5 158 160 A L H X S+ 0 0 98 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.820 109.7 54.2 -64.7 -29.6 74.8 53.7 37.4 159 161 A Q H X S+ 0 0 125 -4,-1.5 4,-1.3 2,-0.2 3,-0.3 0.959 109.7 45.9 -66.3 -52.8 72.2 56.5 36.8 160 162 A L H <>S+ 0 0 25 -4,-2.3 5,-1.4 1,-0.2 3,-0.5 0.897 111.0 53.3 -57.0 -43.4 69.7 54.9 39.2 161 163 A Q H ><5S+ 0 0 97 -4,-2.5 3,-1.1 1,-0.3 -1,-0.2 0.839 103.0 57.2 -64.1 -32.1 72.5 54.4 41.8 162 164 A E H 3<5S+ 0 0 170 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.866 109.2 46.1 -65.5 -33.5 73.4 58.0 41.5 163 165 A K T 3<5S- 0 0 131 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.378 121.6-108.3 -88.0 1.6 69.9 58.9 42.5 164 166 A G T < 5 + 0 0 68 -3,-1.1 2,-0.4 -4,-0.3 -3,-0.2 0.947 68.1 142.9 72.5 47.2 69.8 56.4 45.4 165 167 A F < - 0 0 123 -5,-1.4 2,-0.5 2,-0.0 -1,-0.2 -0.929 49.5-123.9-115.1 142.3 67.5 53.7 43.9 166 168 A S + 0 0 116 -2,-0.4 2,-0.3 2,-0.0 -5,-0.0 -0.769 44.5 151.1 -90.7 131.7 68.1 50.0 44.5 167 169 A V - 0 0 27 -2,-0.5 2,-0.4 -10,-0.0 3,-0.1 -0.979 33.6-141.3-153.4 153.8 68.3 48.0 41.4 168 170 A N >> - 0 0 79 -2,-0.3 4,-1.4 1,-0.1 3,-0.8 -0.927 25.2-120.9-121.6 144.6 70.1 44.8 40.2 169 171 A F H 3> S+ 0 0 62 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 0.892 105.4 61.6 -47.5 -52.5 71.6 44.3 36.8 170 172 A E H 3> S+ 0 0 134 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.796 105.1 46.8 -50.3 -39.2 69.5 41.3 35.8 171 173 A R H <> S+ 0 0 106 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.912 111.3 49.7 -73.1 -40.1 66.3 43.2 36.0 172 174 A L H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 5,-0.2 0.909 110.4 51.2 -63.1 -40.7 67.5 46.3 34.0 173 175 A L H X S+ 0 0 35 -4,-2.5 4,-2.4 2,-0.2 5,-0.2 0.951 111.3 47.2 -61.3 -48.1 68.9 44.1 31.3 174 176 A A H X S+ 0 0 62 -4,-1.6 4,-1.6 -5,-0.2 -1,-0.2 0.882 111.7 52.6 -61.5 -37.4 65.5 42.2 30.9 175 177 A E H X S+ 0 0 62 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.903 110.9 44.4 -67.5 -40.1 63.6 45.5 30.9 176 178 A I H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.904 110.7 53.8 -74.2 -36.7 65.7 47.0 28.1 177 179 A K H X S+ 0 0 90 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.877 107.8 51.7 -63.1 -35.4 65.6 43.9 25.9 178 180 A E H X S+ 0 0 93 -4,-1.6 4,-1.9 -5,-0.2 -1,-0.2 0.901 109.0 49.9 -67.1 -40.5 61.8 43.9 26.2 179 181 A R H X S+ 0 0 67 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.869 110.7 52.1 -63.3 -35.8 61.8 47.5 25.1 180 182 A D H X S+ 0 0 18 -4,-2.1 4,-3.1 2,-0.2 3,-0.3 0.956 107.4 49.2 -64.4 -51.6 64.1 46.5 22.2 181 183 A D H X S+ 0 0 90 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.899 111.1 50.3 -56.2 -43.9 61.8 43.7 21.0 182 184 A R H < S+ 0 0 116 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.822 114.7 44.5 -65.3 -31.8 58.8 45.9 21.0 183 185 A D H < S+ 0 0 18 -4,-1.3 8,-2.3 -3,-0.3 3,-0.4 0.900 123.1 34.3 -78.4 -43.9 60.6 48.6 19.0 184 186 A R H < S+ 0 0 86 -4,-3.1 -2,-0.2 6,-0.3 -3,-0.2 0.889 117.1 49.9 -80.0 -43.8 62.2 46.2 16.5 185 187 A N S < S+ 0 0 115 -4,-3.0 2,-0.4 -5,-0.3 -1,-0.2 0.189 82.0 129.5 -83.4 18.9 59.4 43.6 16.1 186 188 A R - 0 0 30 -3,-0.4 -3,-0.0 1,-0.1 -4,-0.0 -0.613 55.5-147.0 -79.0 131.8 56.8 46.3 15.6 187 189 A A S S+ 0 0 104 -2,-0.4 2,-0.5 2,-0.1 -1,-0.1 0.778 87.0 53.0 -66.0 -30.0 54.6 45.8 12.5 188 190 A V S S- 0 0 46 1,-0.2 -1,-0.1 -85,-0.1 -2,-0.0 -0.953 130.1 -20.0-114.7 126.8 54.3 49.5 12.0 189 191 A A S S- 0 0 19 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.1 0.931 82.1-168.0 44.3 61.5 57.5 51.7 11.8 190 192 A P - 0 0 42 0, 0.0 2,-0.9 0, 0.0 -6,-0.3 -0.397 34.4 -89.2 -76.8 158.7 59.8 49.3 13.5 191 193 A L S S+ 0 0 3 -8,-2.3 -61,-0.1 -11,-0.2 -5,-0.0 -0.603 71.9 137.9 -70.6 105.4 63.3 50.3 14.7 192 194 A V - 0 0 80 -2,-0.9 2,-0.1 -63,-0.4 -182,-0.0 -0.978 53.5-109.2-150.2 133.8 65.5 49.6 11.6 193 195 A P - 0 0 52 0, 0.0 2,-0.1 0, 0.0 -49,-0.1 -0.378 34.4-106.9 -70.2 150.2 68.3 51.9 10.3 194 196 A A > - 0 0 14 1,-0.1 3,-1.6 4,-0.1 -61,-0.1 -0.415 27.8-117.6 -69.1 152.3 67.9 53.8 7.0 195 197 A A T 3 S+ 0 0 113 1,-0.3 -1,-0.1 -2,-0.1 -62,-0.0 0.834 116.6 44.5 -62.6 -31.3 69.9 52.4 4.1 196 198 A D T 3 S+ 0 0 75 -64,-0.1 -54,-0.4 2,-0.1 2,-0.3 0.111 90.8 122.3-101.0 23.0 71.8 55.6 3.9 197 199 A A < - 0 0 21 -3,-1.6 2,-0.7 -56,-0.1 -54,-0.3 -0.635 64.2-126.5 -92.8 142.9 72.4 56.0 7.7 198 200 A L E -d 143 0A 51 -56,-2.8 -54,-2.6 -2,-0.3 2,-0.8 -0.767 27.6-139.7 -82.4 112.2 75.7 56.2 9.4 199 201 A V E -d 144 0A 85 -2,-0.7 2,-0.7 -56,-0.2 -54,-0.2 -0.726 20.3-169.7 -80.9 112.6 75.6 53.5 12.0 200 202 A L E -d 145 0A 10 -56,-2.7 -54,-2.6 -2,-0.8 2,-0.7 -0.878 5.4-166.2-107.8 103.2 77.2 54.8 15.2 201 203 A D E -d 146 0A 80 -2,-0.7 3,-0.3 -56,-0.2 -54,-0.2 -0.807 7.1-177.9 -93.2 112.2 77.9 52.2 17.9 202 204 A S > + 0 0 4 -56,-2.7 3,-1.4 -2,-0.7 -55,-0.2 0.282 48.1 113.9 -90.6 6.7 78.7 54.0 21.3 203 205 A T T 3 S+ 0 0 34 1,-0.3 -1,-0.2 -57,-0.2 -56,-0.1 0.895 95.7 16.0 -45.0 -49.2 79.4 50.8 23.2 204 206 A T T 3 S+ 0 0 131 -3,-0.3 2,-0.3 2,-0.1 -1,-0.3 0.012 110.5 97.4-118.0 26.9 83.0 51.6 23.7 205 207 A L < - 0 0 30 -3,-1.4 2,-0.1 3,-0.0 -3,-0.0 -0.911 67.9-127.1-115.8 146.4 83.0 55.3 22.8 206 208 A S > - 0 0 58 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.305 32.2-103.5 -82.8 169.9 82.8 58.3 25.3 207 209 A I H > S+ 0 0 112 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.885 123.5 51.6 -61.5 -38.6 80.1 61.0 25.0 208 210 A E H > S+ 0 0 137 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.890 108.7 50.9 -66.4 -37.8 82.7 63.4 23.5 209 211 A Q H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.866 110.9 47.9 -66.9 -38.8 83.7 60.8 20.9 210 212 A V H X S+ 0 0 13 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.957 114.0 47.4 -65.9 -48.8 80.1 60.2 19.8 211 213 A I H X S+ 0 0 27 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.946 113.1 47.9 -56.6 -52.7 79.5 64.0 19.6 212 214 A E H X S+ 0 0 85 -4,-2.6 4,-1.7 1,-0.2 5,-0.2 0.927 113.4 46.2 -57.8 -48.6 82.7 64.7 17.6 213 215 A K H X S+ 0 0 97 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.857 112.7 52.9 -64.8 -32.9 82.1 61.8 15.1 214 216 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.948 111.2 43.2 -67.5 -50.2 78.5 63.0 14.7 215 217 A L H X S+ 0 0 15 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.733 112.7 53.6 -67.2 -28.7 79.3 66.6 13.9 216 218 A Q H X S+ 0 0 93 -4,-1.7 4,-2.7 -5,-0.2 -1,-0.2 0.940 110.9 45.4 -70.3 -49.7 82.1 65.7 11.6 217 219 A Y H < S+ 0 0 58 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.1 0.898 115.2 48.9 -59.3 -43.4 79.9 63.4 9.5 218 220 A A H >< S+ 0 0 10 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.953 112.8 45.1 -62.9 -51.3 77.2 66.0 9.5 219 221 A R H 3< S+ 0 0 170 -4,-2.2 2,-1.4 1,-0.3 -2,-0.2 0.906 103.8 64.2 -61.7 -38.1 79.5 68.9 8.4 220 222 A Q T 3< 0 0 151 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.1 -0.043 360.0 360.0 -75.0 37.0 81.1 66.6 5.8 221 223 A K < 0 0 138 -2,-1.4 -2,-0.2 -3,-0.8 -1,-0.2 0.172 360.0 360.0-168.2 360.0 77.6 66.6 4.2