==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-NOV-04 1XZP . COMPND 2 MOLECULE: PROBABLE TRNA MODIFICATION GTPASE TRME; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR A.SCRIMA,I.R.VETTER,M.E.ARMENGOD,A.WITTINGHOFER . 587 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 430 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 11.8 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 0.3 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 . 2 0.3 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 . 55 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 2 1 4 1 2 2 2 1 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 2 0 1 2 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 PARALLEL BRIDGES PER LADDER . 2 1 1 3 2 2 2 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 2 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 -5 A S 0 0 103 0, 0.0 2,-0.1 0, 0.0 72,-0.0 0.000 360.0 360.0 360.0 58.0 -1.8 83.7 17.1 2 -4 A S + 0 0 109 119,-0.1 2,-0.2 2,-0.1 3,-0.0 -0.276 360.0 136.5-103.8 45.4 -3.5 86.8 18.4 3 -3 A V - 0 0 20 76,-0.1 2,-0.5 -2,-0.1 118,-0.1 -0.614 69.0 -92.2 -88.8 152.1 -7.0 85.2 18.9 4 -2 A D + 0 0 93 -2,-0.2 3,-0.2 1,-0.2 -1,-0.1 -0.520 43.9 178.3 -69.2 116.3 -8.9 86.0 22.1 5 -1 A K + 0 0 111 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.0 0.161 60.9 80.4-104.1 17.4 -8.0 83.2 24.5 6 0 A L S S+ 0 0 150 2,-0.0 -1,-0.1 23,-0.0 -2,-0.1 0.689 70.1 86.7 -98.3 -19.6 -10.1 84.4 27.5 7 1 A M S S- 0 0 88 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.332 84.8 -96.2 -76.7 163.5 -13.6 83.3 26.6 8 2 A D - 0 0 64 1,-0.1 2,-0.5 21,-0.1 -1,-0.1 -0.087 40.4 -92.7 -72.8 174.7 -14.8 79.8 27.5 9 3 A T - 0 0 2 96,-0.3 98,-3.3 20,-0.2 2,-0.3 -0.788 42.7-153.7 -92.6 131.5 -14.8 76.7 25.3 10 4 A I E -Ab 28 107A 0 18,-2.6 18,-2.3 -2,-0.5 2,-0.3 -0.765 12.2-174.8-108.4 154.3 -18.0 76.1 23.4 11 5 A V E +Ab 27 108A 0 96,-2.4 98,-2.9 -2,-0.3 2,-0.3 -0.965 10.3 154.4-143.3 156.0 -19.6 73.0 22.0 12 6 A A E -A 26 0A 3 14,-1.3 14,-2.9 -2,-0.3 2,-0.7 -0.952 50.6 -92.5-172.7 159.1 -22.7 72.1 19.9 13 7 A V E -A 25 0A 49 -2,-0.3 12,-0.2 12,-0.2 472,-0.2 -0.772 37.2-170.5 -82.1 117.7 -24.0 69.4 17.6 14 8 A A + 0 0 1 10,-2.3 472,-2.5 -2,-0.7 471,-1.1 0.682 60.6 77.2 -85.0 -20.6 -22.9 70.8 14.2 15 9 A T S S- 0 0 7 9,-0.9 472,-0.2 470,-0.2 468,-0.1 -0.534 97.8 -85.9 -88.9 157.6 -24.9 68.3 12.1 16 10 A P - 0 0 6 0, 0.0 468,-0.2 0, 0.0 -1,-0.1 -0.230 50.7-103.1 -59.6 150.8 -28.7 68.6 11.6 17 11 A P S S+ 0 0 112 0, 0.0 2,-0.3 0, 0.0 6,-0.0 -0.451 77.3 56.8 -75.6 150.4 -30.9 67.0 14.2 18 12 A G S S- 0 0 52 -2,-0.1 2,-0.6 462,-0.1 464,-0.0 -0.874 92.2 -27.1 132.7-165.7 -32.6 63.7 13.6 19 13 A K S S+ 0 0 190 -2,-0.3 2,-0.3 460,-0.1 3,-0.1 -0.808 71.0 138.1 -94.2 121.6 -31.8 60.1 12.6 20 14 A G - 0 0 35 -2,-0.6 459,-0.2 460,-0.1 458,-0.1 -0.963 61.5-110.3-155.2 168.9 -28.6 59.6 10.5 21 15 A A S S+ 0 0 40 457,-0.9 2,-0.3 -2,-0.3 458,-0.2 0.852 102.1 28.4 -72.0 -36.4 -25.5 57.5 10.1 22 16 A I - 0 0 4 456,-2.7 2,-0.3 466,-0.1 66,-0.2 -0.952 59.0-175.7-131.7 148.0 -23.2 60.2 11.4 23 17 A A E - C 0 87A 16 64,-1.1 64,-2.2 -2,-0.3 2,-0.5 -0.980 16.2-145.7-135.8 144.6 -23.4 63.1 13.8 24 18 A I E - C 0 86A 1 -2,-0.3 -10,-2.3 62,-0.2 -9,-0.9 -0.964 2.7-157.7-121.4 128.3 -20.6 65.6 14.5 25 19 A L E -AC 13 85A 5 60,-3.0 60,-3.4 -2,-0.5 2,-0.4 -0.868 18.6-156.6 -98.6 131.6 -19.9 67.3 17.9 26 20 A R E -AC 12 84A 13 -14,-2.9 -14,-1.3 -2,-0.5 2,-0.4 -0.941 11.8-176.2-118.5 131.7 -18.0 70.6 17.5 27 21 A L E -AC 11 83A 0 56,-2.3 56,-1.7 -2,-0.4 2,-0.4 -0.964 2.8-179.7-127.0 141.6 -15.8 72.3 20.0 28 22 A S E +AC 10 82A 0 -18,-2.3 -18,-2.6 -2,-0.4 54,-0.2 -0.999 35.5 59.4-139.5 136.4 -14.0 75.7 19.9 29 23 A G S S- 0 0 0 52,-3.1 4,-0.4 -2,-0.4 3,-0.3 -0.778 88.2 -56.4 140.6 174.9 -11.8 77.4 22.5 30 24 A P S S+ 0 0 53 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.786 131.7 36.2 -59.5 -31.8 -8.7 77.3 24.7 31 25 A D S > S+ 0 0 83 -3,-0.1 4,-2.7 1,-0.1 5,-0.3 0.586 81.3 107.8-100.6 -12.6 -9.7 74.1 26.3 32 26 A S H > S+ 0 0 0 -3,-0.3 4,-1.2 49,-0.2 5,-0.2 0.816 83.7 46.6 -31.5 -58.0 -11.4 72.2 23.4 33 27 A W H >> S+ 0 0 36 -4,-0.4 4,-3.0 1,-0.2 3,-0.9 0.948 115.5 42.7 -54.1 -58.0 -8.4 69.7 23.1 34 28 A K H 3> S+ 0 0 152 1,-0.2 4,-1.9 -4,-0.2 -1,-0.2 0.917 107.7 61.1 -57.0 -45.6 -8.1 68.9 26.8 35 29 A I H 3< S+ 0 0 13 -4,-2.7 4,-0.3 1,-0.2 -1,-0.2 0.790 116.7 31.8 -53.0 -31.0 -11.9 68.7 27.3 36 30 A V H X< S+ 0 0 1 -4,-1.2 3,-1.1 -3,-0.9 4,-0.3 0.855 113.2 57.4 -95.6 -43.4 -12.0 65.8 24.8 37 31 A Q H >< S+ 0 0 70 -4,-3.0 3,-0.7 1,-0.2 -2,-0.2 0.731 93.9 74.3 -59.6 -21.8 -8.6 64.1 25.3 38 32 A K T 3< S+ 0 0 130 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.1 0.911 111.6 22.8 -58.7 -44.3 -9.7 63.7 28.9 39 33 A H T < S+ 0 0 19 -3,-1.1 18,-1.1 -4,-0.3 2,-0.5 0.148 102.4 110.8-110.1 18.3 -12.1 60.9 28.0 40 34 A L E < -D 56 0A 18 -3,-0.7 2,-0.6 -4,-0.3 16,-0.2 -0.819 45.9-166.9-100.7 130.7 -10.4 59.9 24.8 41 35 A R E +D 55 0A 93 14,-3.9 14,-1.9 -2,-0.5 2,-0.2 -0.868 29.6 151.9-116.1 94.8 -8.6 56.5 24.4 42 36 A T E -D 54 0A 40 -2,-0.6 12,-0.2 12,-0.2 4,-0.0 -0.538 39.0-155.1-115.1-177.2 -6.5 56.6 21.2 43 37 A R S S+ 0 0 208 10,-0.7 11,-0.1 -2,-0.2 -1,-0.0 0.194 77.8 71.9-145.8 16.2 -3.4 55.1 19.8 44 38 A S S S- 0 0 35 9,-0.2 10,-0.0 3,-0.0 0, 0.0 0.280 99.1-108.9-119.6 11.0 -2.0 57.5 17.1 45 39 A K - 0 0 165 1,-0.1 -2,-0.1 2,-0.0 0, 0.0 0.854 47.1 -81.3 61.2 109.6 -0.7 60.4 19.2 46 40 A I + 0 0 43 1,-0.0 -1,-0.1 23,-0.0 23,-0.0 -0.120 59.6 173.7 -44.6 116.3 -2.9 63.5 18.9 47 41 A V > - 0 0 53 3,-0.2 3,-1.2 25,-0.0 23,-0.6 -0.994 34.8-105.6-130.7 133.8 -1.9 65.3 15.7 48 42 A P B 3 S+e 70 0A 43 0, 0.0 23,-0.2 0, 0.0 3,-0.1 -0.290 98.9 8.3 -61.0 139.5 -3.7 68.4 14.2 49 43 A R T 3 S+ 0 0 50 21,-4.1 466,-2.4 1,-0.2 2,-0.5 0.712 97.1 127.4 65.7 24.8 -5.9 67.8 11.1 50 44 A K B < -H 514 0B 66 -3,-1.2 2,-0.7 20,-0.3 20,-0.4 -0.950 68.4-118.0-120.4 128.3 -5.6 64.0 11.2 51 45 A A - 0 0 4 462,-2.8 2,-0.5 -2,-0.5 18,-0.2 -0.446 41.1-162.0 -59.2 105.3 -8.6 61.6 11.2 52 46 A I E - F 0 68A 0 16,-3.2 16,-3.2 -2,-0.7 2,-0.5 -0.849 8.0-150.2-100.6 126.7 -7.9 60.0 14.6 53 47 A H E + F 0 67A 76 -2,-0.5 -10,-0.7 14,-0.2 2,-0.3 -0.803 40.1 118.4 -95.8 131.5 -9.5 56.7 15.5 54 48 A G E -DF 42 66A 3 12,-2.0 12,-2.3 -2,-0.5 2,-0.4 -0.952 53.7 -97.8-169.0-173.1 -10.3 56.1 19.1 55 49 A W E -DF 41 65A 87 -14,-1.9 -14,-3.9 -2,-0.3 2,-0.8 -0.965 21.2-139.1-127.2 144.1 -12.8 55.5 21.9 56 50 A I E -D 40 0A 4 8,-2.6 2,-0.3 -2,-0.4 -16,-0.2 -0.808 24.7-170.8-108.0 93.6 -14.4 57.9 24.3 57 51 A H - 0 0 46 -18,-1.1 7,-0.1 -2,-0.8 -2,-0.0 -0.623 17.6-160.4 -85.6 139.1 -14.5 56.3 27.8 58 52 A E - 0 0 42 -2,-0.3 -1,-0.1 5,-0.0 -18,-0.1 0.924 67.1 -69.2 -81.1 -49.3 -16.4 58.0 30.6 59 53 A N S S+ 0 0 142 -20,-0.1 -2,-0.1 0, 0.0 0, 0.0 0.200 120.1 20.4-175.1 -38.4 -14.7 56.2 33.4 60 54 A G S S+ 0 0 61 3,-0.0 -3,-0.0 0, 0.0 0, 0.0 0.152 116.9 48.7-138.0 24.7 -15.6 52.5 33.5 61 55 A E - 0 0 101 2,-0.1 -4,-0.1 3,-0.0 3,-0.1 0.669 65.5-151.7-127.4 -47.2 -16.9 51.4 30.1 62 56 A D + 0 0 68 1,-0.2 -6,-0.2 -6,-0.1 -5,-0.1 0.417 49.2 152.4 78.8 -0.5 -14.7 52.6 27.2 63 57 A V + 0 0 60 -8,-0.1 -7,-0.3 2,-0.1 -1,-0.2 0.041 26.8 58.5 -55.6 167.0 -18.0 52.6 25.3 64 58 A D - 0 0 40 -9,-0.1 -8,-2.6 1,-0.1 2,-0.4 0.928 65.8-142.1 71.9 99.9 -18.7 54.8 22.3 65 59 A E E +F 55 0A 103 -10,-0.2 23,-0.6 -12,-0.0 24,-0.3 -0.761 30.9 170.2 -90.9 131.6 -16.3 54.5 19.3 66 60 A V E -FG 54 87A 4 -12,-2.3 -12,-2.0 -2,-0.4 2,-0.4 -0.834 34.1-132.8-137.4 172.7 -15.5 57.8 17.5 67 61 A V E -FG 53 86A 25 19,-2.0 19,-2.7 -2,-0.3 2,-0.4 -0.996 30.6-167.6-128.9 123.9 -13.3 59.5 14.9 68 62 A V E -FG 52 85A 1 -16,-3.2 -16,-3.2 -2,-0.4 2,-0.4 -0.909 16.4-165.0-123.6 144.1 -11.7 62.8 15.9 69 63 A V E - G 0 84A 3 15,-1.8 15,-2.1 -2,-0.4 2,-0.4 -0.988 14.0-152.6-122.9 128.8 -9.9 65.6 14.2 70 64 A F E -eG 48 83A 0 -23,-0.6 -21,-4.1 -2,-0.4 2,-0.4 -0.866 5.5-157.1-104.6 134.8 -7.9 68.1 16.2 71 65 A Y E - G 0 82A 25 11,-3.1 11,-1.3 -2,-0.4 2,-0.8 -0.919 14.9-131.9-113.2 135.6 -7.3 71.7 14.9 72 66 A K > - 0 0 104 3,-0.4 3,-2.6 -2,-0.4 9,-0.1 -0.769 38.8-103.2 -91.5 108.7 -4.4 73.9 16.0 73 67 A S T 3 S+ 0 0 9 -2,-0.8 6,-0.2 1,-0.3 3,-0.1 0.304 113.8 35.1 12.0 -90.8 -5.7 77.3 17.0 74 68 A P T 3 S+ 0 0 57 0, 0.0 2,-1.6 0, 0.0 -1,-0.3 0.873 112.2 65.8 -51.3 -38.1 -4.9 79.6 14.1 75 69 A K S < S+ 0 0 116 -3,-2.6 -3,-0.4 4,-0.1 2,-0.3 -0.532 90.6 78.4 -86.6 72.7 -5.5 76.8 11.6 76 70 A S S S- 0 0 17 -2,-1.6 5,-0.1 1,-0.1 -5,-0.0 -0.956 90.3 -93.6-162.5 174.1 -9.2 76.3 12.1 77 71 A Y S S+ 0 0 47 -2,-0.3 -1,-0.1 1,-0.2 46,-0.1 0.967 125.0 35.0 -62.0 -56.3 -12.6 77.7 11.3 78 72 A T S S- 0 0 0 2,-0.2 -1,-0.2 1,-0.1 45,-0.2 0.649 108.5-121.0 -73.9 -17.1 -13.0 79.9 14.4 79 73 A G S S+ 0 0 0 1,-0.4 2,-0.2 -6,-0.2 -76,-0.1 0.217 85.5 90.1 93.5 -16.8 -9.2 80.6 14.4 80 74 A E S S- 0 0 8 1,-0.2 -1,-0.4 -6,-0.1 -2,-0.2 -0.569 96.7 -62.6-106.1 173.0 -9.0 79.1 17.9 81 75 A D + 0 0 25 -2,-0.2 -52,-3.1 -3,-0.1 2,-0.3 -0.289 64.8 175.9 -53.9 135.4 -8.3 75.6 19.0 82 76 A M E -CG 28 71A 2 -11,-1.3 -11,-3.1 -54,-0.2 2,-0.3 -0.958 21.3-167.4-142.4 161.4 -11.1 73.2 17.8 83 77 A V E -CG 27 70A 0 -56,-1.7 -56,-2.3 -2,-0.3 2,-0.5 -0.977 8.7-154.4-151.3 133.7 -12.0 69.6 17.7 84 78 A E E -CG 26 69A 13 -15,-2.1 -15,-1.8 -2,-0.3 2,-0.6 -0.959 8.6-158.4-115.1 125.7 -14.7 67.7 15.8 85 79 A V E -CG 25 68A 3 -60,-3.4 -60,-3.0 -2,-0.5 2,-0.6 -0.900 3.5-164.7-108.2 111.9 -16.1 64.5 17.1 86 80 A M E +CG 24 67A 6 -19,-2.7 -19,-2.0 -2,-0.6 2,-0.4 -0.840 13.7 174.6 -97.4 120.5 -17.7 62.1 14.6 87 81 A C E -CG 23 66A 5 -64,-2.2 -64,-1.1 -2,-0.6 3,-0.5 -0.991 28.8-164.6-131.1 131.6 -19.9 59.4 16.2 88 82 A H + 0 0 71 -23,-0.6 -22,-0.1 -2,-0.4 -1,-0.1 0.429 68.1 104.0 -88.2 0.4 -22.1 56.8 14.5 89 83 A G S S- 0 0 37 -24,-0.3 3,-0.2 1,-0.1 4,-0.2 0.798 74.9-140.3 -52.4 -38.0 -23.8 56.1 17.8 90 84 A G > - 0 0 13 -3,-0.5 4,-2.1 1,-0.2 5,-0.3 -0.365 45.6 -33.0 100.7 176.9 -27.0 58.0 17.0 91 85 A P H > S+ 0 0 80 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.827 134.7 50.6 -35.7 -56.5 -29.3 60.3 19.1 92 86 A L H > S+ 0 0 115 -3,-0.2 4,-2.0 1,-0.2 5,-0.2 0.946 113.2 43.2 -51.3 -59.0 -28.6 58.5 22.4 93 87 A V H > S+ 0 0 19 -3,-0.3 4,-1.5 -4,-0.2 -1,-0.2 0.801 113.2 51.6 -61.6 -33.8 -24.8 58.5 22.1 94 88 A V H X S+ 0 0 20 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.890 109.1 49.6 -73.9 -37.5 -24.6 62.1 21.0 95 89 A K H X S+ 0 0 127 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.912 115.6 43.6 -66.6 -40.1 -26.7 63.4 23.8 96 90 A K H X S+ 0 0 164 -4,-2.0 4,-1.0 -5,-0.2 -1,-0.2 0.801 113.5 52.0 -73.0 -28.3 -24.7 61.5 26.4 97 91 A L H X S+ 0 0 2 -4,-1.5 4,-0.7 -5,-0.2 -2,-0.2 0.765 109.4 50.6 -78.1 -26.0 -21.5 62.6 24.6 98 92 A L H >X S+ 0 0 14 -4,-1.8 4,-2.1 2,-0.2 3,-1.8 0.969 109.2 47.9 -73.6 -57.4 -22.6 66.2 24.7 99 93 A D H 3X S+ 0 0 75 -4,-2.1 4,-2.1 1,-0.3 5,-0.3 0.800 103.8 64.9 -53.4 -30.2 -23.3 66.3 28.4 100 94 A L H 3< S+ 0 0 28 -4,-1.0 4,-0.3 1,-0.2 -1,-0.3 0.864 110.1 36.8 -61.9 -35.3 -20.0 64.6 28.9 101 95 A F H <<>S+ 0 0 0 -3,-1.8 5,-1.9 -4,-0.7 4,-0.3 0.776 110.5 61.0 -87.0 -29.7 -18.4 67.8 27.6 102 96 A L H <5S+ 0 0 50 -4,-2.1 3,-0.4 1,-0.2 -2,-0.2 0.876 114.8 34.4 -65.2 -37.6 -20.9 70.1 29.3 103 97 A K T <5S+ 0 0 193 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.616 109.6 67.6 -90.4 -14.1 -19.9 68.9 32.7 104 98 A S T 5S- 0 0 25 -4,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.442 130.7 -83.2 -83.4 -0.2 -16.3 68.4 31.5 105 99 A G T 5S+ 0 0 54 -3,-0.4 -96,-0.3 1,-0.4 -3,-0.2 0.002 90.0 118.4 128.2 -33.7 -16.0 72.2 31.2 106 100 A A < - 0 0 6 -5,-1.9 -1,-0.4 -98,-0.1 2,-0.3 -0.223 50.4-136.8 -69.6 157.3 -17.4 73.3 27.8 107 101 A R E -b 10 0A 63 -98,-3.3 -96,-2.4 -4,-0.0 2,-0.6 -0.782 29.0 -95.7-111.2 156.6 -20.4 75.7 27.4 108 102 A M E -b 11 0A 72 -2,-0.3 -96,-0.2 -98,-0.2 -98,-0.1 -0.617 44.3-122.9 -74.0 115.3 -23.3 75.4 25.0 109 103 A A - 0 0 6 -98,-2.9 3,-0.1 -2,-0.6 -1,-0.1 -0.275 26.2-130.9 -58.0 141.9 -22.5 77.5 21.9 110 104 A E > - 0 0 121 1,-0.2 3,-2.7 -98,-0.0 4,-0.3 -0.535 45.3 -59.3 -93.0 164.1 -25.1 80.1 21.3 111 105 A P T 3 S- 0 0 57 0, 0.0 343,-0.2 0, 0.0 -1,-0.2 -0.157 122.4 -7.5 -44.7 119.7 -26.7 80.7 17.8 112 106 A G T 3> S+ 0 0 0 341,-1.2 4,-2.6 344,-0.3 5,-0.2 0.482 91.1 132.8 70.4 6.2 -24.0 81.6 15.3 113 107 A E H <> + 0 0 21 -3,-2.7 4,-2.5 1,-0.2 5,-0.2 0.843 66.8 56.4 -59.3 -36.9 -21.2 81.8 17.9 114 108 A F H > S+ 0 0 0 342,-1.6 4,-1.8 -4,-0.3 -1,-0.2 0.953 114.0 38.6 -60.8 -48.1 -18.8 79.7 15.9 115 109 A T H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.858 112.5 58.6 -72.2 -31.2 -19.0 82.0 12.9 116 110 A K H X S+ 0 0 47 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.933 106.8 47.9 -62.1 -41.9 -19.1 85.0 15.2 117 111 A R H X S+ 0 0 16 -4,-2.5 4,-2.5 1,-0.2 6,-0.2 0.898 107.3 54.7 -66.8 -38.0 -15.8 84.0 16.6 118 112 A A H <>S+ 0 0 0 -4,-1.8 5,-2.5 2,-0.2 6,-0.9 0.909 111.0 46.8 -61.0 -40.4 -14.2 83.5 13.2 119 113 A F H ><5S+ 0 0 15 -4,-2.1 3,-2.0 4,-0.2 -2,-0.2 0.972 112.8 48.0 -63.7 -54.0 -15.2 87.0 12.3 120 114 A L H 3<5S+ 0 0 81 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.804 111.5 51.0 -57.1 -33.3 -13.9 88.4 15.6 121 115 A N T 3<5S- 0 0 36 -4,-2.5 -1,-0.3 -43,-0.2 -2,-0.2 0.335 119.1-108.9 -90.2 10.2 -10.6 86.6 15.2 122 116 A G T < 5S+ 0 0 64 -3,-2.0 -3,-0.2 2,-0.3 -2,-0.1 0.579 82.9 125.1 79.3 8.9 -10.1 87.8 11.7 123 117 A K S - 0 0 14 -2,-0.3 4,-1.5 -3,-0.1 312,-0.2 -0.307 40.4 -97.4 -88.0 176.8 -15.2 89.6 7.3 126 120 A L H > S+ 0 0 4 310,-2.7 4,-2.5 1,-0.2 5,-0.2 0.885 119.6 53.9 -65.1 -42.3 -18.8 90.4 8.0 127 121 A T H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 109.7 49.0 -61.7 -37.1 -20.1 90.0 4.4 128 122 A S H > S+ 0 0 3 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.858 109.9 53.0 -67.3 -36.7 -18.6 86.5 4.2 129 123 A A H X S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 3,-0.3 0.927 109.0 47.8 -63.8 -47.1 -20.2 85.7 7.5 130 124 A E H X S+ 0 0 3 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.872 108.2 56.6 -61.1 -37.4 -23.6 86.8 6.3 131 125 A A H X S+ 0 0 3 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.839 99.2 60.5 -63.3 -35.0 -23.0 84.7 3.1 132 126 A V H X S+ 0 0 1 -4,-1.5 4,-2.0 -3,-0.3 -1,-0.2 0.942 108.5 42.8 -57.2 -49.9 -22.4 81.5 5.3 133 127 A R H X S+ 0 0 55 -4,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.892 114.9 49.9 -65.5 -40.3 -26.0 81.8 6.7 134 128 A D H X S+ 0 0 12 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.825 107.8 54.8 -69.3 -30.0 -27.5 82.7 3.2 135 129 A L H >< S+ 0 0 1 -4,-2.5 3,-0.9 2,-0.2 422,-0.3 0.956 110.3 44.8 -67.2 -48.1 -25.7 79.7 1.7 136 130 A I H 3< S+ 0 0 4 -4,-2.0 420,-0.3 1,-0.2 -2,-0.2 0.838 117.2 45.5 -64.9 -33.4 -27.2 77.3 4.2 137 131 A E H 3< S+ 0 0 57 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.455 84.2 132.1 -88.3 -3.3 -30.7 78.8 3.9 138 132 A A << + 0 0 3 -3,-0.9 418,-0.5 -4,-0.6 419,-0.1 -0.231 23.3 167.6 -57.8 134.4 -30.6 78.9 0.1 139 133 A K + 0 0 23 1,-0.1 105,-0.5 417,-0.1 2,-0.3 0.413 64.1 53.7-120.7 -9.5 -33.6 77.6 -1.7 140 134 A S S > S- 0 0 0 75,-0.1 4,-2.0 103,-0.1 5,-0.2 -0.943 77.7-125.3-131.0 153.2 -32.8 79.0 -5.2 141 135 A E H > S+ 0 0 76 -2,-0.3 4,-1.8 1,-0.2 124,-0.1 0.838 110.2 53.0 -63.0 -37.6 -29.8 78.7 -7.5 142 136 A T H > S+ 0 0 7 122,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.919 109.4 48.8 -67.5 -39.6 -29.4 82.5 -7.9 143 137 A S H > S+ 0 0 6 121,-0.4 4,-2.3 71,-0.3 -2,-0.2 0.904 110.4 50.7 -64.7 -40.7 -29.3 83.0 -4.1 144 138 A L H X S+ 0 0 14 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.859 108.6 54.0 -65.2 -34.3 -26.7 80.2 -3.7 145 139 A K H X S+ 0 0 68 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.958 108.6 47.1 -64.4 -51.9 -24.7 81.9 -6.4 146 140 A L H X S+ 0 0 1 -4,-2.3 4,-1.8 1,-0.2 5,-0.2 0.931 112.6 50.4 -56.4 -47.3 -24.7 85.3 -4.6 147 141 A S H X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.922 109.8 49.2 -56.9 -49.9 -23.7 83.6 -1.3 148 142 A L H X S+ 0 0 15 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.896 108.3 53.8 -59.7 -43.2 -20.8 81.7 -2.7 149 143 A R H <>S+ 0 0 63 -4,-2.2 5,-2.4 1,-0.2 -1,-0.2 0.893 115.8 39.0 -61.3 -38.1 -19.4 84.7 -4.4 150 144 A N H ><5S+ 0 0 1 -4,-1.8 3,-1.2 3,-0.2 -2,-0.2 0.805 108.0 60.7 -82.7 -27.0 -19.4 86.7 -1.2 151 145 A L H 3<5S+ 0 0 18 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.905 107.2 50.3 -62.4 -34.1 -18.3 83.7 0.9 152 146 A K T 3<5S- 0 0 95 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.515 131.1 -96.5 -79.8 -6.6 -15.2 83.9 -1.4 153 147 A G T <>5S+ 0 0 1 -3,-1.2 4,-2.8 -5,-0.1 5,-0.3 0.647 74.9 141.2 102.6 17.8 -14.7 87.6 -0.8 154 148 A G H > S+ 0 0 0 233,-0.3 4,-2.6 1,-0.2 5,-0.2 0.905 118.9 59.9 -62.5 -41.1 -18.0 92.2 -1.8 156 150 A R H > S+ 0 0 77 1,-0.2 4,-2.2 -6,-0.2 -2,-0.2 0.906 107.6 43.3 -52.2 -49.9 -15.2 92.2 0.7 157 151 A D H X S+ 0 0 81 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.816 111.3 54.5 -68.5 -34.2 -12.5 92.8 -2.0 158 152 A F H X S+ 0 0 23 -4,-1.6 4,-1.8 -5,-0.3 -2,-0.2 0.945 110.9 45.7 -64.2 -47.6 -14.6 95.5 -3.7 159 153 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.906 111.2 53.1 -62.2 -43.5 -14.9 97.4 -0.5 160 154 A D H X S+ 0 0 24 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.866 107.2 50.2 -63.1 -35.4 -11.2 97.0 0.3 161 155 A S H X S+ 0 0 21 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.900 112.9 47.8 -69.5 -36.0 -10.1 98.4 -3.1 162 156 A L H X S+ 0 0 3 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.852 111.5 51.2 -68.7 -35.0 -12.4 101.4 -2.5 163 157 A R H X S+ 0 0 56 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.884 105.9 53.7 -71.4 -38.4 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-59.4 -43.3 -5.6 116.2 1.4 174 168 A R H 3X S+ 0 0 120 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.3 0.731 88.2 68.6 -53.3 -27.7 -4.1 115.8 4.9 175 169 A V H X S+ 0 0 129 -4,-1.7 4,-2.0 -5,-0.2 3,-1.2 -0.535 71.5 166.8-133.1 65.6 1.1 122.5 6.5 180 174 A P T 34 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.802 77.3 48.4 -49.9 -36.0 -1.8 125.0 5.8 181 175 A D T 34 S+ 0 0 158 -3,-0.1 -5,-0.1 1,-0.1 -4,-0.1 0.695 121.8 28.3 -83.5 -19.9 0.6 127.8 5.0 182 176 A E T <4 S+ 0 0 144 -3,-1.2 2,-0.3 -6,-0.2 -6,-0.1 0.841 103.4 66.2-109.2 -48.1 2.9 125.8 2.5 183 177 A I < - 0 0 55 -4,-2.0 2,-0.5 -8,-0.2 -1,-0.1 -0.623 56.2-159.1 -89.2 139.9 1.1 123.0 0.7 184 178 A E - 0 0 148 -2,-0.3 2,-0.4 -3,-0.1 -3,-0.0 -0.958 18.0-132.3-115.5 121.9 -1.7 123.4 -1.8 185 179 A T - 0 0 19 -2,-0.5 2,-2.2 1,-0.1 3,-0.2 -0.591 17.9-129.0 -74.2 128.1 -4.0 120.5 -2.5 186 180 A N > - 0 0 81 -2,-0.4 4,-1.9 1,-0.2 3,-0.5 -0.537 31.4-178.7 -78.2 81.2 -4.4 120.0 -6.2 187 181 A T H > S+ 0 0 47 -2,-2.2 4,-3.3 1,-0.2 5,-0.2 0.902 73.0 61.2 -46.0 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109.4 51.3 -60.0 -47.2 -14.3 106.1 -7.2 198 192 A K H X S+ 0 0 53 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.813 106.7 57.6 -60.5 -29.6 -17.9 107.2 -7.0 199 193 A E H X S+ 0 0 94 -4,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.910 104.7 47.5 -68.8 -45.7 -18.3 105.6 -10.5 200 194 A K H X S+ 0 0 66 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.948 114.4 48.3 -60.7 -46.2 -17.2 102.2 -9.4 201 195 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.908 109.0 53.7 -59.6 -45.6 -19.5 102.4 -6.4 202 196 A T H X S+ 0 0 27 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.884 103.4 55.1 -57.2 -45.3 -22.5 103.6 -8.5 203 197 A E H < S+ 0 0 97 -4,-2.0 4,-0.4 1,-0.2 -1,-0.2 0.908 112.6 43.7 -58.2 -40.7 -22.2 100.7 -11.0 204 198 A E H >X S+ 0 0 27 -4,-1.5 3,-1.6 1,-0.2 4,-0.8 0.902 108.0 56.7 -72.2 -42.1 -22.5 98.2 -8.1 205 199 A L H 3X S+ 0 0 23 -4,-2.4 4,-0.5 1,-0.3 -1,-0.2 0.746 96.9 66.2 -61.5 -22.9 -25.3 100.0 -6.3 206 200 A K H 3< S+ 0 0 141 -4,-1.4 4,-0.3 1,-0.2 -1,-0.3 0.762 103.2 45.7 -69.3 -23.8 -27.3 99.7 -9.5 207 201 A K H <> S+ 0 0 45 -3,-1.6 4,-2.7 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T 3> S+ 0 0 52 -3,-0.1 4,-2.5 1,-0.1 5,-0.2 0.450 92.3 128.2 74.5 2.4 -27.2 49.5 5.3 577 107 B E H <> + 0 0 8 -3,-2.7 4,-2.1 1,-0.2 5,-0.2 0.831 68.5 53.3 -62.0 -34.5 -24.9 49.0 2.3 578 108 B F H > S+ 0 0 11 -4,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.921 113.3 44.3 -65.4 -42.4 -21.9 50.7 4.0 579 109 B T H > S+ 0 0 74 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.881 110.2 55.1 -70.2 -36.1 -22.2 48.4 7.0 580 110 B K H X S+ 0 0 100 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.909 109.4 47.1 -62.6 -40.7 -22.8 45.4 4.7 581 111 B R H X S+ 0 0 6 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.847 107.2 56.8 -70.9 -32.5 -19.5 46.1 2.9 582 112 B A H <>S+ 0 0 0 -4,-1.7 5,-1.9 1,-0.2 6,-1.5 0.931 109.4 47.7 -61.7 -43.3 -17.7 46.6 6.2 583 113 B F H ><5S+ 0 0 134 -4,-2.1 3,-1.8 1,-0.2 -2,-0.2 0.928 108.1 52.1 -63.1 -48.1 -18.8 43.1 7.1 584 114 B L H 3<5S+ 0 0 107 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.736 107.3 56.8 -62.7 -19.9 -17.8 41.5 3.9 585 115 B N T 3<5S- 0 0 76 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.186 130.4 -87.6 -98.4 17.8 -14.4 43.0 4.4 586 116 B G T < 5S- 0 0 65 -3,-1.8 -3,-0.2 1,-0.1 -2,-0.1 0.757 85.8 -49.3 86.2 25.4 -13.7 41.4 7.7 587 117 B K < 0 0 136 -5,-1.9 -4,-0.2 -4,-0.2 -5,-0.1 0.972 360.0 360.0 75.8 60.6 -15.3 44.1 9.9 588 118 B M 0 0 61 -6,-1.5 -47,-0.2 -46,-0.3 -46,-0.1 -0.310 360.0 360.0 86.0 360.0 -13.7 47.3 8.5