==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-AUG-06 2J41 . COMPND 2 MOLECULE: GUANYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.EL OMARI,B.DHALIWAL,M.LOCKYER,I.CHARLES,A.R.HAWKINS, . 692 8 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36478.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 497 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 7.5 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 . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 52 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 223 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 0 0 3 1 1 8 7 0 0 0 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 8 0 12 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 . 4 4 0 0 0 4 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 4 0 4 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 4 A E 0 0 138 0, 0.0 163,-0.0 0, 0.0 167,-0.0 0.000 360.0 360.0 360.0 158.6 17.3 6.9 68.9 2 5 A K - 0 0 131 1,-0.1 90,-0.2 91,-0.1 89,-0.1 -0.279 360.0-116.9 -58.4 141.7 17.2 9.7 66.3 3 6 A G - 0 0 4 88,-2.5 93,-0.2 92,-0.3 2,-0.2 -0.296 35.3-100.6 -68.1 163.6 13.8 10.6 64.7 4 7 A L - 0 0 13 90,-0.2 93,-2.8 -2,-0.0 2,-0.6 -0.564 20.7-132.9 -81.2 151.3 13.3 10.1 61.0 5 8 A L E -a 97 0A 4 -2,-0.2 112,-3.0 91,-0.2 2,-0.5 -0.962 24.5-167.2-100.0 118.0 13.4 12.8 58.4 6 9 A I E -ab 98 117A 0 91,-3.4 93,-3.6 -2,-0.6 2,-0.6 -0.921 0.9-166.1-110.1 122.6 10.4 12.5 56.1 7 10 A V E -ab 99 118A 0 110,-3.4 112,-3.3 -2,-0.5 2,-0.5 -0.933 3.6-172.0-118.0 111.7 10.4 14.5 52.9 8 11 A L E +ab 100 119A 0 91,-3.4 93,-2.0 -2,-0.6 2,-0.2 -0.886 18.4 145.9-105.6 131.2 7.3 15.0 50.9 9 12 A S E + b 0 120A 0 110,-2.5 112,-3.2 -2,-0.5 93,-0.1 -0.825 7.1 152.6-145.1-169.9 7.2 16.6 47.5 10 13 A G - 0 0 0 91,-0.3 93,-0.5 110,-0.2 112,-0.2 -0.846 55.0 -48.3 156.0 166.6 5.4 16.4 44.2 11 14 A P S > S- 0 0 38 0, 0.0 3,-1.8 0, 0.0 5,-0.3 -0.240 74.5 -84.7 -60.2 152.7 4.5 18.7 41.2 12 15 A S T 3 S+ 0 0 110 1,-0.3 90,-0.0 2,-0.1 -3,-0.0 -0.320 117.9 21.5 -55.3 136.9 2.9 22.0 42.1 13 16 A G T 3 S+ 0 0 79 -3,-0.1 -1,-0.3 1,-0.1 0, 0.0 0.527 84.9 117.3 80.9 5.5 -0.9 21.6 42.6 14 17 A V S < S- 0 0 13 -3,-1.8 -2,-0.1 107,-0.1 -1,-0.1 0.696 89.6-105.9 -76.3 -20.0 -0.7 17.8 43.3 15 18 A G > + 0 0 21 -4,-0.2 4,-2.2 -5,-0.1 5,-0.2 0.723 69.1 146.2 103.5 28.3 -2.1 18.5 46.8 16 19 A K H > S+ 0 0 12 -5,-0.3 4,-2.7 1,-0.2 5,-0.2 0.875 75.2 52.7 -64.4 -35.9 1.0 18.0 49.1 17 20 A G H > S+ 0 0 26 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.922 110.4 47.1 -61.8 -45.7 -0.2 20.7 51.5 18 21 A T H > S+ 0 0 82 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.894 114.5 46.7 -64.3 -43.1 -3.6 19.0 51.9 19 22 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.916 111.6 51.2 -66.0 -43.7 -2.0 15.5 52.4 20 23 A R H X S+ 0 0 59 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.907 108.8 51.9 -59.1 -42.9 0.5 16.9 54.9 21 24 A K H X S+ 0 0 122 -4,-2.3 4,-1.2 2,-0.2 -2,-0.2 0.936 110.6 47.3 -59.8 -47.7 -2.4 18.6 56.8 22 25 A R H X S+ 0 0 45 -4,-2.1 4,-1.0 1,-0.2 3,-0.3 0.903 110.4 53.3 -59.2 -44.3 -4.3 15.3 57.0 23 26 A I H >< S+ 0 0 0 -4,-2.6 3,-0.9 1,-0.2 6,-0.2 0.931 109.9 47.1 -55.5 -47.9 -1.1 13.5 58.1 24 27 A F H 3< S+ 0 0 69 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.677 107.0 58.7 -71.2 -18.7 -0.6 16.0 61.0 25 28 A E H 3< S+ 0 0 111 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.716 81.4 103.9 -77.0 -23.0 -4.2 15.6 62.0 26 29 A D X< - 0 0 27 -4,-1.0 3,-1.1 -3,-0.9 345,-0.0 -0.472 58.0-160.6 -67.4 114.3 -3.8 11.8 62.5 27 30 A P T 3 S+ 0 0 76 0, 0.0 -1,-0.2 0, 0.0 345,-0.1 0.645 81.8 75.7 -74.0 -13.2 -3.6 11.1 66.3 28 31 A S T 3 S+ 0 0 53 343,-0.1 2,-0.3 342,-0.1 343,-0.1 0.749 102.1 40.3 -65.6 -24.7 -1.9 7.7 65.7 29 32 A T < - 0 0 49 -3,-1.1 2,-0.4 -6,-0.2 123,-0.0 -0.794 67.5-144.8-126.5 166.9 1.4 9.5 65.0 30 33 A S + 0 0 87 -2,-0.3 66,-0.6 2,-0.0 2,-0.3 -0.966 25.1 171.9-136.2 110.6 3.4 12.5 66.2 31 34 A Y E -c 96 0A 20 -2,-0.4 2,-0.4 -7,-0.1 66,-0.2 -0.898 24.1-137.9-117.8 152.5 5.4 14.6 63.7 32 35 A K E -c 97 0A 78 64,-2.6 66,-2.8 -2,-0.3 2,-0.4 -0.881 18.3-142.7-105.2 142.6 7.2 17.8 64.0 33 36 A Y - 0 0 83 -2,-0.4 2,-0.5 64,-0.2 66,-0.1 -0.866 8.2-133.0-105.7 139.3 7.0 20.5 61.3 34 37 A S - 0 0 5 64,-0.4 2,-0.6 -2,-0.4 66,-0.2 -0.765 14.2-140.3 -85.4 127.5 9.8 22.8 60.0 35 38 A I - 0 0 52 -2,-0.5 17,-0.1 14,-0.1 51,-0.1 -0.832 26.6-139.1 -83.8 120.5 9.0 26.5 59.7 36 39 A S - 0 0 25 -2,-0.6 17,-2.4 15,-0.4 2,-0.3 -0.370 5.7-125.7 -76.8 159.4 10.7 27.6 56.5 37 40 A M E +fG 53 81B 25 44,-2.6 44,-2.2 15,-0.2 2,-0.3 -0.821 31.7 176.3 -97.0 150.2 12.5 30.9 56.1 38 41 A T E -fG 54 80B 0 15,-2.2 17,-2.9 -2,-0.3 42,-0.2 -0.984 35.0-147.7-147.9 158.7 11.6 33.2 53.3 39 42 A T + 0 0 21 40,-1.7 18,-0.2 -2,-0.3 41,-0.1 0.309 64.7 114.6-106.8 3.4 12.5 36.7 52.0 40 43 A R S S- 0 0 10 39,-0.5 -2,-0.1 1,-0.1 15,-0.1 -0.406 80.0 -90.3 -70.3 152.0 9.1 37.4 50.6 41 44 A Q - 0 0 172 1,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.351 46.3-106.7 -61.7 138.5 7.1 40.3 52.2 42 45 A M - 0 0 107 -3,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.503 38.4-142.1 -69.7 136.7 4.8 39.2 55.1 43 46 A R > - 0 0 151 -2,-0.2 3,-2.1 1,-0.2 -1,-0.1 -0.564 32.6 -67.2-100.5 161.8 1.1 39.1 54.2 44 47 A E T 3 S+ 0 0 196 1,-0.2 -1,-0.2 -2,-0.2 3,-0.1 -0.198 120.3 13.6 -44.0 126.2 -2.1 40.1 56.1 45 48 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.383 96.9 125.3 87.4 -3.9 -2.7 37.7 59.0 46 49 A E < - 0 0 35 -3,-2.1 2,-0.4 4,-0.0 -1,-0.3 -0.561 46.1-151.1 -88.1 154.5 0.7 36.1 58.9 47 50 A V >>> - 0 0 78 -2,-0.2 3,-2.0 -3,-0.1 4,-1.7 -0.994 19.8-118.7-129.4 129.3 3.0 36.0 62.0 48 51 A D B 345S+i 52 0C 94 -2,-0.4 5,-0.2 1,-0.3 -6,-0.0 -0.494 104.7 21.9 -64.4 127.6 6.8 35.9 61.9 49 52 A G T 345S+ 0 0 27 3,-3.0 -1,-0.3 -2,-0.2 4,-0.2 0.437 123.8 59.4 87.6 1.5 8.0 32.6 63.5 50 53 A V T <45S+ 0 0 91 -3,-2.0 -2,-0.2 2,-0.7 3,-0.1 0.604 117.2 17.6-116.5 -70.5 4.7 31.0 62.8 51 54 A D T <5S- 0 0 72 -4,-1.7 -15,-0.4 1,-0.3 2,-0.3 0.916 138.9 -24.5 -70.8 -43.2 3.9 30.9 59.1 52 55 A Y B < -i 48 0C 59 -5,-0.9 -3,-3.0 -17,-0.1 -2,-0.7 -0.963 60.2-107.5-154.8 160.7 7.5 31.6 58.2 53 56 A F E -f 37 0B 80 -17,-2.4 -15,-2.2 -2,-0.3 2,-0.5 -0.923 44.2-145.0 -87.8 116.1 10.7 33.1 59.5 54 57 A F E +f 38 0B 34 -2,-0.7 2,-0.3 -17,-0.2 -15,-0.2 -0.763 25.8 175.0 -93.3 123.4 10.8 36.3 57.5 55 58 A K - 0 0 85 -17,-2.9 2,-0.1 -2,-0.5 -2,-0.0 -0.892 34.9-106.5-126.7 157.6 14.3 37.4 56.5 56 59 A T > - 0 0 94 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.416 37.5-114.8 -69.3 152.2 16.0 40.1 54.5 57 60 A R H > S+ 0 0 92 1,-0.2 4,-2.5 -18,-0.2 5,-0.2 0.893 118.5 54.0 -60.6 -36.8 17.5 38.7 51.2 58 61 A D H > S+ 0 0 129 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.907 108.7 47.7 -63.6 -40.5 21.0 39.6 52.5 59 62 A A H > S+ 0 0 33 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.914 110.5 51.9 -64.6 -44.8 20.4 37.6 55.7 60 63 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.934 111.0 47.9 -57.2 -45.3 19.1 34.6 53.7 61 64 A E H X S+ 0 0 72 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.855 108.9 52.9 -68.3 -35.0 22.3 34.8 51.5 62 65 A A H X S+ 0 0 60 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.896 110.1 49.8 -60.3 -41.1 24.5 35.0 54.6 63 66 A L H <>S+ 0 0 46 -4,-2.4 5,-2.7 2,-0.2 6,-0.3 0.889 109.3 50.6 -66.9 -40.2 22.7 31.9 55.9 64 67 A I H ><5S+ 0 0 31 -4,-2.3 3,-1.9 3,-0.2 5,-0.2 0.943 110.0 50.5 -56.8 -50.8 23.3 30.1 52.6 65 68 A K H 3<5S+ 0 0 187 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.833 110.1 50.0 -58.6 -33.1 27.0 31.0 52.7 66 69 A D T 3<5S- 0 0 109 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.250 116.2-117.0 -92.2 11.9 27.2 29.6 56.3 67 70 A D T < 5 + 0 0 105 -3,-1.9 -3,-0.2 1,-0.1 -2,-0.1 0.876 66.6 144.1 56.1 45.3 25.5 26.4 55.2 68 71 A Q < + 0 0 59 -5,-2.7 16,-2.2 -6,-0.1 2,-0.4 0.285 45.8 80.6 -99.8 8.5 22.5 26.9 57.4 69 72 A F E -H 83 0B 8 -6,-0.3 3,-0.2 14,-0.3 12,-0.0 -0.965 56.6-160.0-116.9 134.9 19.9 25.4 55.0 70 73 A I E S- 0 0 2 12,-2.7 2,-0.3 -2,-0.4 42,-0.2 0.886 90.3 -13.2 -65.8 -42.9 19.1 21.8 54.3 71 74 A E E +H 82 0B 13 11,-0.6 11,-2.2 -3,-0.1 -1,-0.3 -0.983 69.4 178.9-153.5 154.0 17.7 23.0 51.0 72 75 A Y E -H 81 0B 83 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.983 2.2-177.1-150.0 163.8 16.7 26.3 49.5 73 76 A A E -H 80 0B 18 7,-2.5 7,-2.5 -2,-0.3 2,-0.5 -0.964 22.6-128.0-153.1 159.8 15.3 27.7 46.3 74 77 A E E -H 79 0B 88 -2,-0.3 2,-0.4 5,-0.2 5,-0.3 -0.976 24.2-177.7-114.6 127.6 14.4 31.0 44.7 75 78 A Y E > S-H 78 0B 88 3,-3.3 3,-2.0 -2,-0.5 -2,-0.0 -0.994 70.4 -18.8-129.3 125.1 11.0 31.6 43.2 76 79 A V T 3 S- 0 0 150 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.873 130.1 -47.9 41.6 48.8 9.9 34.8 41.5 77 80 A G T 3 S+ 0 0 41 1,-0.2 2,-0.4 -37,-0.0 -1,-0.3 0.402 119.4 105.7 84.3 -2.3 12.8 36.7 43.2 78 81 A N E < - H 0 75B 47 -3,-2.0 -3,-3.3 -40,-0.0 2,-0.2 -0.920 61.7-136.9-114.7 134.8 12.1 35.4 46.7 79 82 A Y E - H 0 74B 24 -2,-0.4 -40,-1.7 -5,-0.3 -39,-0.5 -0.613 18.2-176.3 -85.8 149.2 14.1 32.7 48.6 80 83 A Y E +GH 38 73B 52 -7,-2.5 -7,-2.5 -2,-0.2 2,-0.3 -0.985 16.2 154.1-141.0 137.7 12.5 29.9 50.5 81 84 A G E -GH 37 72B 0 -44,-2.2 -44,-2.6 -2,-0.3 -9,-0.2 -0.998 43.2-110.2-164.1 163.1 14.4 27.3 52.6 82 85 A T E - H 0 71B 2 -11,-2.2 -12,-2.7 -2,-0.3 -11,-0.6 -0.884 34.7-133.3-100.0 108.0 14.6 24.8 55.5 83 86 A P E > - H 0 69B 20 0, 0.0 4,-0.7 0, 0.0 -14,-0.3 -0.356 11.8-144.0 -56.1 138.2 16.9 25.9 58.4 84 87 A V H > S+ 0 0 11 -16,-2.2 4,-2.4 1,-0.1 5,-0.2 0.886 85.1 62.2 -72.8 -42.8 19.2 23.1 59.4 85 88 A Q H > S+ 0 0 89 -17,-0.3 4,-2.7 1,-0.2 5,-0.3 0.881 100.6 49.4 -62.8 -44.8 19.4 23.5 63.2 86 89 A Y H > S+ 0 0 100 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.907 114.2 46.7 -57.5 -43.6 15.8 23.0 64.2 87 90 A V H X S+ 0 0 0 -4,-0.7 4,-2.6 2,-0.2 5,-0.2 0.960 114.1 47.3 -66.8 -50.0 15.5 19.8 62.1 88 91 A K H X S+ 0 0 93 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.913 115.6 44.1 -52.8 -54.4 18.8 18.4 63.5 89 92 A D H X S+ 0 0 71 -4,-2.7 4,-1.3 -5,-0.2 -1,-0.2 0.873 113.9 50.7 -61.5 -40.5 18.0 19.2 67.2 90 93 A T H <>S+ 0 0 6 -4,-2.3 5,-1.7 -5,-0.3 4,-0.2 0.887 110.9 47.3 -70.5 -39.8 14.4 17.9 66.8 91 94 A M H ><5S+ 0 0 20 -4,-2.6 -88,-2.5 1,-0.2 3,-1.8 0.888 107.8 57.7 -63.7 -40.9 15.6 14.6 65.3 92 95 A D H 3<5S+ 0 0 100 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.818 99.8 58.8 -58.7 -32.0 18.2 14.3 68.1 93 96 A E T 3<5S- 0 0 130 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.565 124.8-105.9 -71.4 -11.7 15.3 14.5 70.5 94 97 A G T < 5S+ 0 0 35 -3,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.464 76.3 135.5 98.6 4.9 13.8 11.4 68.9 95 98 A H < - 0 0 67 -5,-1.7 2,-0.4 -92,-0.2 -1,-0.3 -0.668 56.4-123.2 -88.3 137.9 11.0 13.2 67.0 96 99 A D E - c 0 31A 19 -66,-0.6 -64,-2.6 -2,-0.3 2,-0.5 -0.658 25.3-148.1 -75.1 131.8 10.2 12.4 63.4 97 100 A V E -ac 5 32A 0 -93,-2.8 -91,-3.4 -2,-0.4 2,-0.7 -0.899 5.4-157.3-108.0 130.3 10.3 15.6 61.3 98 101 A F E -a 6 0A 0 -66,-2.8 -64,-0.4 -2,-0.5 2,-0.3 -0.909 14.8-170.4-116.9 102.2 8.0 15.9 58.3 99 102 A L E -a 7 0A 3 -93,-3.6 -91,-3.4 -2,-0.7 2,-0.5 -0.707 16.7-154.7 -97.4 145.3 9.2 18.3 55.6 100 103 A E E +a 8 0A 47 -2,-0.3 2,-0.3 -93,-0.2 -91,-0.2 -0.980 28.9 163.5-116.4 120.6 7.4 19.7 52.5 101 104 A I - 0 0 3 -93,-2.0 -91,-0.3 -2,-0.5 2,-0.2 -0.841 41.9 -94.9-129.4 167.2 9.8 20.8 49.8 102 105 A E > - 0 0 73 -2,-0.3 3,-1.9 -93,-0.1 4,-0.3 -0.626 47.9-103.5 -84.8 153.2 9.7 21.6 46.1 103 106 A V G > S+ 0 0 19 -93,-0.5 3,-1.3 1,-0.3 -1,-0.1 0.778 115.8 50.0 -51.0 -46.6 10.5 18.7 43.8 104 107 A E G > S+ 0 0 143 1,-0.3 3,-1.0 2,-0.1 4,-0.4 0.693 94.0 77.9 -73.3 -13.9 14.1 19.6 42.7 105 108 A G G <> + 0 0 4 -3,-1.9 4,-2.0 1,-0.2 3,-0.4 0.607 69.6 85.1 -66.3 -15.6 15.1 20.2 46.3 106 109 A A H <> S+ 0 0 0 -3,-1.3 4,-2.7 -4,-0.3 -1,-0.2 0.838 84.0 57.4 -60.3 -36.1 15.5 16.4 47.1 107 110 A K H <> S+ 0 0 131 -3,-1.0 4,-1.4 1,-0.2 -1,-0.2 0.916 107.4 47.1 -63.7 -42.1 19.0 16.3 45.7 108 111 A Q H > S+ 0 0 56 -4,-0.4 4,-1.0 -3,-0.4 -2,-0.2 0.925 115.0 46.3 -61.9 -48.2 20.2 19.0 48.2 109 112 A V H >X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 3,-0.5 0.915 109.6 53.6 -61.0 -44.5 18.5 17.3 51.1 110 113 A R H 3< S+ 0 0 75 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.799 99.8 62.1 -67.7 -28.8 19.8 13.8 50.3 111 114 A K H 3< S+ 0 0 145 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.926 118.5 27.9 -60.0 -41.4 23.4 15.1 50.2 112 115 A K H << S+ 0 0 88 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.762 134.0 33.7 -92.7 -29.6 23.1 16.0 53.9 113 116 A F >< + 0 0 37 -4,-3.1 3,-1.7 -5,-0.2 -1,-0.2 -0.658 66.1 168.8-127.2 74.3 20.5 13.4 54.9 114 117 A P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.724 78.1 49.0 -60.3 -24.9 21.2 10.3 52.8 115 118 A D T 3 S+ 0 0 140 2,-0.1 -110,-0.1 -5,-0.0 -5,-0.1 0.284 81.5 125.0-103.8 10.9 18.8 8.1 54.8 116 119 A A S < S- 0 0 6 -3,-1.7 2,-0.7 -7,-0.1 -110,-0.2 -0.247 70.3-108.5 -61.7 158.2 15.9 10.4 54.9 117 120 A L E -b 6 0A 2 -112,-3.0 -110,-3.4 2,-0.0 2,-0.7 -0.834 34.2-161.9 -94.0 108.4 12.6 9.1 53.6 118 121 A F E -b 7 0A 0 -2,-0.7 18,-2.2 -112,-0.2 19,-1.9 -0.846 9.1-176.0-101.6 111.0 11.8 10.8 50.2 119 122 A I E -bd 8 137A 0 -112,-3.3 -110,-2.5 -2,-0.7 2,-0.5 -0.923 11.4-158.2-116.1 119.2 8.2 10.5 49.2 120 123 A F E -bd 9 138A 2 17,-2.8 19,-2.9 -2,-0.5 2,-0.6 -0.849 9.5-149.3 -93.5 119.8 6.9 11.8 45.8 121 124 A L E - 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0 0 18 -3,-2.7 -19,-0.2 1,-0.1 3,-0.1 -0.420 63.6-141.1 -79.7 162.6 -33.2 7.3 60.6 658 165 D D S S+ 0 0 40 -21,-2.3 -145,-2.3 1,-0.3 2,-0.3 0.792 80.4 16.7 -93.3 -35.1 -31.0 5.4 63.1 659 166 D Y E -Bf 512 638J 2 -22,-1.8 -20,-3.1 -147,-0.3 2,-0.4 -0.962 62.4-145.1-140.4 153.7 -27.6 6.9 62.1 660 167 D V E - f 0 639J 5 -149,-3.1 2,-0.5 -2,-0.3 -20,-0.2 -0.988 14.2-175.9-126.3 127.0 -26.3 9.8 60.2 661 168 D V E - f 0 640J 0 -22,-3.0 -20,-3.0 -2,-0.4 2,-0.4 -0.984 18.7-139.4-121.7 123.5 -23.1 9.7 58.1 662 169 D V E - f 0 641J 54 -2,-0.5 2,-1.5 -22,-0.2 3,-0.4 -0.690 9.5-140.0 -80.3 130.6 -21.7 12.7 56.3 663 170 D N + 0 0 23 -22,-3.1 3,-0.2 -2,-0.4 -1,-0.1 -0.506 55.0 135.9 -85.6 65.3 -20.3 12.1 52.8 664 171 D D S S+ 0 0 68 -2,-1.5 2,-0.3 1,-0.4 -1,-0.2 0.933 82.2 2.1 -71.6 -50.5 -17.3 14.4 53.3 665 172 D E S > S- 0 0 48 -3,-0.4 4,-2.4 1,-0.1 -1,-0.4 -0.993 72.9-128.3-138.1 141.5 -15.0 11.9 51.7 666 173 D V H > S+ 0 0 26 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.876 109.1 49.3 -59.5 -43.4 -16.0 8.5 50.2 667 174 D E H > S+ 0 0 22 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.891 112.1 48.8 -63.2 -39.5 -13.4 6.5 52.2 668 175 D L H > S+ 0 0 32 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.892 110.9 49.7 -67.8 -42.8 -14.4 8.2 55.5 669 176 D A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.895 110.5 51.0 -59.2 -44.7 -18.2 7.6 54.8 670 177 D K H X S+ 0 0 9 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.928 109.9 49.6 -58.6 -48.3 -17.5 3.9 54.0 671 178 D N H X S+ 0 0 58 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.877 109.6 50.9 -63.2 -40.2 -15.5 3.4 57.2 672 179 D R H X S+ 0 0 43 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.907 109.8 50.1 -60.2 -46.2 -18.3 5.0 59.4 673 180 D I H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.903 108.5 53.9 -60.5 -42.4 -20.9 2.7 57.8 674 181 D Q H X S+ 0 0 41 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.898 109.0 47.2 -60.6 -40.2 -18.7 -0.2 58.6 675 182 D b H X S+ 0 0 15 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.904 110.4 53.5 -68.9 -38.3 -18.4 0.7 62.3 676 183 D I H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.932 112.3 43.3 -59.9 -47.0 -22.1 1.2 62.5 677 184 D V H X S+ 0 0 2 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.893 113.0 52.4 -67.5 -40.8 -22.8 -2.3 61.1 678 185 D E H X S+ 0 0 73 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.928 110.6 48.6 -59.2 -44.7 -20.1 -3.8 63.3 679 186 D A H >X S+ 0 0 0 -4,-2.8 3,-0.6 1,-0.2 4,-0.5 0.874 105.8 56.8 -63.8 -38.7 -21.7 -2.2 66.3 680 187 D E H >< S+ 0 0 36 -4,-2.0 3,-0.8 1,-0.3 -1,-0.2 0.864 105.0 52.6 -62.4 -34.7 -25.1 -3.4 65.3 681 188 D H H 3< S+ 0 0 56 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.732 108.4 51.7 -67.7 -25.4 -23.7 -7.0 65.4 682 189 D L H << S+ 0 0 17 -4,-0.9 -193,-3.0 -3,-0.6 -1,-0.2 0.430 78.6 128.3 -92.2 -2.7 -22.4 -6.4 68.9 683 190 D K B S+ 0 0 42 -197,-2.3 4,-3.9 1,-0.2 5,-0.3 0.850 103.8 59.2 -57.3 -41.9 -26.6 -7.1 73.5 685 192 D E H > S+ 0 0 106 -198,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.939 113.4 39.0 -52.3 -50.6 -30.2 -7.9 72.3 686 193 D R H > S+ 0 0 93 -3,-0.3 4,-1.7 -6,-0.2 -2,-0.2 0.929 120.1 44.8 -63.9 -49.3 -28.7 -9.8 69.3 687 194 D V H X S+ 0 0 17 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.926 112.4 52.0 -66.0 -44.9 -25.8 -11.3 71.2 688 195 D E H X S+ 0 0 20 -4,-3.9 4,-2.3 1,-0.2 5,-0.2 0.884 106.6 53.5 -55.7 -45.8 -27.9 -12.3 74.1 689 196 D A H X S+ 0 0 54 -4,-1.8 4,-2.4 -5,-0.3 -1,-0.2 0.910 107.3 52.8 -57.6 -43.5 -30.4 -14.1 71.9 690 197 D K H X S+ 0 0 152 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.908 111.3 44.1 -58.5 -47.7 -27.5 -16.1 70.3 691 198 D Y H X S+ 0 0 60 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.863 114.1 48.6 -72.1 -34.5 -26.2 -17.4 73.7 692 199 D R H X S+ 0 0 120 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.866 110.5 51.5 -75.2 -32.7 -29.6 -18.3 75.1 693 200 D K H X S+ 0 0 129 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.928 109.5 53.3 -57.9 -47.5 -30.5 -20.1 71.9 694 201 D M H X S+ 0 0 83 -4,-2.1 4,-1.0 1,-0.2 -2,-0.2 0.892 109.7 44.6 -56.1 -47.3 -27.1 -22.0 72.3 695 202 D I H X S+ 0 0 12 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.822 111.4 53.8 -72.6 -28.4 -27.8 -23.1 75.9 696 203 D L H < S+ 0 0 110 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.800 108.6 50.3 -71.7 -30.0 -31.4 -24.2 75.0 697 204 D E H < S+ 0 0 138 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.724 114.4 43.9 -76.6 -25.0 -30.0 -26.3 72.2 698 205 D A H < 0 0 69 -4,-1.0 -2,-0.2 -5,-0.2 -1,-0.2 0.457 360.0 360.0 -98.2 -3.3 -27.5 -28.0 74.6 699 206 D K < 0 0 150 -4,-0.5 -3,-0.0 -3,-0.1 -4,-0.0 -0.374 360.0 360.0 -72.8 360.0 -30.0 -28.5 77.4