==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 01-JAN-13 4IM2 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE TBK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.TU,M.J.ECK . 618 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32651.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 461 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 35 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 272 44.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.5 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 3 1 0 0 1 0 0 2 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 3 RESIDUES PER ALPHA HELIX . 1 1 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 0 PARALLEL BRIDGES PER LADDER . 2 2 4 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 1 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 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 G 0 0 103 0, 0.0 2,-0.3 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0 142.8 125.5 4.3 -24.1 2 0 A S - 0 0 98 9,-0.0 11,-1.2 0, 0.0 2,-0.3 -0.784 360.0-140.5-127.5 169.6 125.1 3.7 -27.8 3 1 A M E -A 12 0A 93 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.892 8.6-144.2-133.3 142.1 123.2 5.0 -30.7 4 2 A Q E +A 11 0A 53 7,-1.2 7,-2.1 -2,-0.3 2,-0.3 -0.506 34.4 175.5 -85.1 173.2 121.3 4.2 -33.8 5 3 A S E -A 10 0A 20 5,-0.2 71,-3.3 -2,-0.2 72,-0.4 -0.977 24.3-144.1-162.6 175.3 121.7 6.4 -36.8 6 4 A T B -G 75 0B 0 3,-2.4 69,-0.2 -2,-0.3 67,-0.0 -0.712 52.0 -76.6-131.1-172.9 121.0 7.1 -40.4 7 5 A S S S+ 0 0 78 67,-0.5 68,-0.1 -2,-0.2 3,-0.0 0.862 129.6 21.9 -52.3 -39.6 123.0 8.7 -43.2 8 6 A N S S+ 0 0 57 23,-0.1 23,-2.7 22,-0.1 24,-0.4 0.573 123.0 38.8-112.6 -13.9 122.5 12.2 -41.9 9 7 A H E - B 0 30A 8 21,-0.3 -3,-2.4 22,-0.1 2,-0.3 -0.842 50.8-169.3-135.1 170.2 121.7 11.9 -38.2 10 8 A L E -AB 5 29A 60 19,-1.5 19,-2.1 -2,-0.3 2,-0.3 -0.976 9.8-177.8-157.0 155.9 122.5 9.9 -35.0 11 9 A W E -A 4 0A 2 -7,-2.1 -7,-1.2 -2,-0.3 17,-0.2 -0.968 28.1-115.4-162.7 140.6 121.1 9.6 -31.5 12 10 A L E -A 3 0A 60 15,-0.4 15,-0.2 -2,-0.3 -9,-0.2 -0.394 20.5-141.1 -66.0 148.9 121.4 8.1 -28.0 13 11 A L S S+ 0 0 77 -11,-1.2 3,-0.3 1,-0.2 -1,-0.1 0.680 104.1 62.5 -85.0 -19.8 118.7 5.7 -27.0 14 12 A S S S+ 0 0 94 -12,-0.2 2,-1.6 1,-0.2 -1,-0.2 0.799 89.2 71.9 -68.0 -31.5 118.9 7.3 -23.6 15 13 A D S S+ 0 0 51 12,-0.1 12,-2.9 2,-0.0 2,-0.3 -0.348 71.4 155.4 -88.4 57.7 117.9 10.6 -25.0 16 14 A I E -C 26 0A 59 -2,-1.6 10,-0.3 -3,-0.3 3,-0.1 -0.640 26.5-179.0 -90.1 139.8 114.3 9.6 -25.6 17 15 A L E + 0 0 88 8,-4.4 2,-0.3 1,-0.3 9,-0.2 0.587 65.4 9.8-108.8 -19.1 111.5 12.2 -25.8 18 16 A G E -C 25 0A 24 7,-1.9 7,-2.9 2,-0.0 2,-0.4 -0.971 49.8-157.5-169.6 147.8 108.4 10.0 -26.4 19 17 A Q E +C 24 0A 158 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.969 19.5 160.6-138.2 116.6 107.0 6.5 -26.4 20 18 A G - 0 0 42 3,-2.6 -2,-0.0 -2,-0.4 5,-0.0 -0.775 52.3-103.4-122.0 172.6 103.9 5.2 -28.2 21 19 A A S S+ 0 0 94 -2,-0.3 22,-0.1 1,-0.2 3,-0.1 0.891 120.7 40.0 -56.7 -41.1 102.7 1.8 -29.3 22 20 A T S S- 0 0 91 1,-0.1 21,-2.0 20,-0.1 2,-0.3 0.789 125.1 -11.4 -83.6 -34.8 103.7 2.5 -32.8 23 21 A A E - D 0 42A 6 19,-0.3 -3,-2.6 20,-0.0 2,-0.3 -0.950 55.5-119.4-160.9 170.7 107.0 4.4 -32.5 24 22 A N E -CD 19 41A 23 17,-2.7 17,-3.3 -2,-0.3 2,-0.5 -0.940 15.2-145.5-127.0 151.7 109.5 6.2 -30.4 25 23 A V E +CD 18 40A 37 -7,-2.9 -8,-4.4 -2,-0.3 -7,-1.9 -0.968 21.6 170.8-120.4 122.4 110.9 9.7 -30.4 26 24 A F E -CD 16 39A 12 13,-2.4 13,-3.4 -2,-0.5 2,-0.5 -0.811 33.8-116.3-118.6 163.6 114.5 10.6 -29.5 27 25 A R E + D 0 38A 84 -12,-2.9 -15,-0.4 -2,-0.3 2,-0.2 -0.900 46.5 156.8-100.4 128.8 116.5 13.7 -29.7 28 26 A G E - D 0 37A 4 9,-2.9 9,-2.3 -2,-0.5 2,-0.3 -0.739 31.4-113.0-136.4-174.7 119.4 13.5 -32.1 29 27 A R E -BD 10 36A 125 -19,-2.1 -19,-1.5 -2,-0.2 2,-0.4 -0.873 23.8-111.6-124.2 155.3 121.7 15.6 -34.2 30 28 A H E > -B 9 0A 42 5,-1.8 4,-1.8 -2,-0.3 -21,-0.3 -0.734 33.4-139.8 -74.2 134.1 122.4 16.2 -37.8 31 29 A K T 4 S+ 0 0 102 -23,-2.7 -22,-0.1 -2,-0.4 -1,-0.1 0.771 95.7 45.3 -74.7 -23.7 125.9 14.8 -38.1 32 30 A K T 4 S+ 0 0 174 -24,-0.4 -1,-0.2 3,-0.1 -23,-0.1 0.816 129.2 21.0 -89.7 -33.2 127.2 17.6 -40.4 33 31 A T T 4 S- 0 0 87 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.779 91.7-129.8-102.8 -37.0 125.9 20.6 -38.6 34 32 A G < + 0 0 26 -4,-1.8 -3,-0.1 1,-0.3 2,-0.0 0.394 51.8 156.5 98.7 0.4 125.3 19.3 -35.1 35 33 A D - 0 0 94 -6,-0.1 -5,-1.8 1,-0.1 -1,-0.3 -0.300 43.5-112.6 -69.9 142.2 121.7 20.6 -35.1 36 34 A L E +D 29 0A 65 -7,-0.2 51,-0.5 51,-0.1 2,-0.3 -0.485 41.9 163.0 -77.1 138.4 119.1 19.2 -32.8 37 35 A F E -DE 28 86A 34 -9,-2.3 -9,-2.9 -2,-0.2 2,-0.5 -0.978 39.8-112.3-147.6 156.2 116.1 17.3 -34.2 38 36 A A E -DE 27 85A 9 47,-2.5 47,-3.1 -2,-0.3 2,-0.6 -0.805 30.2-154.0 -88.8 130.1 113.5 14.9 -33.0 39 37 A I E -DE 26 84A 0 -13,-3.4 -13,-2.4 -2,-0.5 2,-0.6 -0.929 3.7-160.3-111.3 115.2 113.9 11.4 -34.5 40 38 A K E -DE 25 83A 32 43,-2.9 43,-2.6 -2,-0.6 2,-0.5 -0.844 10.4-172.0 -95.4 121.5 110.8 9.3 -34.8 41 39 A V E -DE 24 82A 14 -17,-3.3 -17,-2.7 -2,-0.6 2,-0.4 -0.957 14.3-138.8-120.8 128.7 111.5 5.6 -35.2 42 40 A F E -D 23 0A 35 39,-1.2 2,-0.9 -2,-0.5 -19,-0.3 -0.685 6.2-148.6 -93.4 135.2 108.8 3.0 -36.0 43 41 A N 0 0 78 -21,-2.0 -1,-0.0 -2,-0.4 -20,-0.0 -0.713 360.0 360.0-105.4 85.3 108.8 -0.4 -34.3 44 42 A N 0 0 183 -2,-0.9 -2,-0.0 0, 0.0 -22,-0.0 -0.943 360.0 360.0-154.4 360.0 107.3 -3.1 -36.5 45 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 46 47 A R 0 0 128 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 126.8 102.2 -2.4 -43.5 47 48 A P >> - 0 0 96 0, 0.0 3,-1.4 0, 0.0 4,-0.7 0.469 360.0-133.0 -59.6 146.4 101.1 -2.3 -46.2 48 49 A V H 3> S+ 0 0 126 1,-0.3 4,-0.7 -2,-0.2 3,-0.4 0.791 96.5 38.7 -52.7 -39.3 104.6 -0.8 -46.8 49 50 A D H 3> S+ 0 0 87 2,-0.2 4,-1.2 1,-0.2 -1,-0.3 0.456 90.7 82.1-100.2 -1.7 103.6 2.1 -48.9 50 51 A V H <> S+ 0 0 50 -3,-1.4 4,-1.4 1,-0.2 -1,-0.2 0.789 103.5 44.9 -61.7 -25.2 100.4 3.2 -47.2 51 52 A Q H X S+ 0 0 64 -4,-0.7 4,-2.7 -3,-0.4 5,-0.3 0.887 103.5 56.1 -87.8 -43.7 103.1 4.8 -45.0 52 53 A M H X S+ 0 0 44 -4,-0.7 4,-1.2 1,-0.2 -2,-0.2 0.766 113.3 47.7 -60.7 -22.7 105.4 6.4 -47.6 53 54 A R H X S+ 0 0 150 -4,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.933 112.0 44.3 -81.3 -51.5 102.3 8.1 -48.9 54 55 A E H X S+ 0 0 115 -4,-1.4 4,-1.2 1,-0.2 -2,-0.2 0.791 114.5 53.3 -63.8 -27.7 101.0 9.4 -45.5 55 56 A F H X S+ 0 0 16 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.923 107.3 50.7 -67.6 -46.2 104.6 10.4 -44.7 56 57 A E H X S+ 0 0 92 -4,-1.2 4,-0.8 -5,-0.3 -2,-0.2 0.874 104.8 56.9 -60.9 -39.6 104.7 12.3 -48.0 57 58 A V H >X S+ 0 0 64 -4,-2.2 4,-0.8 1,-0.2 3,-0.8 0.924 109.7 45.5 -57.8 -42.6 101.5 14.2 -47.2 58 59 A L H >< S+ 0 0 48 -4,-1.2 3,-1.1 1,-0.2 11,-0.3 0.901 102.0 63.0 -70.6 -42.2 102.9 15.5 -43.9 59 60 A K H 3< S+ 0 0 88 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.709 105.0 51.7 -54.6 -20.4 106.3 16.5 -45.4 60 61 A K H << S+ 0 0 155 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.765 83.7 106.1 -87.0 -31.4 104.2 18.9 -47.4 61 62 A L << - 0 0 24 -3,-1.1 2,-0.4 -4,-0.8 8,-0.4 -0.295 47.2-177.3 -56.1 125.7 102.4 20.4 -44.4 62 63 A N + 0 0 139 6,-0.1 2,-0.3 62,-0.1 5,-0.1 -0.920 20.7 131.4-131.5 105.8 103.7 23.9 -43.7 63 64 A H > - 0 0 60 -2,-0.4 3,-2.0 3,-0.4 58,-0.0 -0.952 58.1-125.4-161.4 142.3 102.2 25.8 -40.7 64 65 A K T 3 S+ 0 0 118 -2,-0.3 -1,-0.1 1,-0.3 4,-0.1 0.775 112.1 46.4 -47.9 -37.8 103.3 27.8 -37.6 65 66 A N T 3 S+ 0 0 11 88,-0.1 89,-2.6 2,-0.1 2,-0.4 0.008 97.3 82.6-104.8 27.6 101.3 25.5 -35.3 66 67 A I B < S-h 154 0C 11 -3,-2.0 -3,-0.4 87,-0.3 89,-0.2 -0.979 84.6-116.5-131.8 120.6 102.4 22.2 -36.7 67 68 A V - 0 0 11 87,-1.6 2,-0.2 -2,-0.4 89,-0.1 -0.345 46.7-113.8 -52.2 124.6 105.6 20.5 -35.6 68 69 A K - 0 0 44 -4,-0.1 18,-2.4 1,-0.1 2,-0.8 -0.438 18.3-148.4 -78.9 136.0 107.6 20.4 -38.9 69 70 A L E +F 85 0A 12 -8,-0.4 16,-0.2 -11,-0.3 3,-0.1 -0.877 18.9 178.0-100.5 106.2 108.5 17.1 -40.7 70 71 A F E - 0 0 103 14,-2.1 2,-0.3 -2,-0.8 -1,-0.2 0.973 52.6 -26.6 -75.7 -57.2 111.8 17.7 -42.5 71 72 A A E -F 84 0A 25 13,-1.0 13,-2.4 2,-0.0 2,-0.4 -0.934 47.9-119.1-152.6 171.7 112.6 14.4 -44.1 72 73 A I E +F 83 0A 54 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.990 37.1 171.4-125.3 130.2 112.3 10.7 -44.2 73 74 A E E -F 82 0A 22 9,-2.4 9,-3.2 -2,-0.4 2,-0.5 -0.807 32.7-109.6-134.2 167.1 115.4 8.5 -43.8 74 75 A E E -F 81 0A 62 -2,-0.3 -67,-0.5 7,-0.2 7,-0.2 -0.895 30.7-126.1-103.6 124.5 116.6 4.9 -43.4 75 76 A E B -G 6 0B 5 5,-3.0 -69,-0.3 -2,-0.5 5,-0.1 -0.324 23.9-128.5 -60.7 147.6 118.1 3.9 -40.1 76 77 A T S S+ 0 0 86 -71,-3.3 -1,-0.1 1,-0.2 -70,-0.1 0.917 100.9 51.7 -71.3 -43.0 121.5 2.3 -40.9 77 78 A T S S+ 0 0 114 -72,-0.4 2,-0.3 2,-0.0 -1,-0.2 0.868 126.6 13.3 -62.7 -40.4 121.2 -1.0 -39.0 78 79 A T S S- 0 0 55 2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.810 82.1-112.1-128.2 167.7 117.9 -1.9 -40.5 79 80 A R + 0 0 197 -2,-0.3 -3,-0.1 -5,-0.1 -2,-0.0 0.181 69.7 143.6 -88.9 22.5 116.1 -0.4 -43.5 80 81 A H - 0 0 87 -6,-0.1 -5,-3.0 1,-0.1 2,-0.3 -0.297 53.6-112.0 -63.5 142.4 113.6 0.9 -41.1 81 82 A K E - F 0 74A 78 -7,-0.2 -39,-1.2 -39,-0.1 2,-0.4 -0.573 31.0-171.3 -81.0 131.5 112.1 4.3 -41.7 82 83 A V E -EF 41 73A 1 -9,-3.2 -9,-2.4 -2,-0.3 2,-0.5 -0.937 13.8-142.6-118.1 145.8 112.8 7.3 -39.4 83 84 A L E -EF 40 72A 5 -43,-2.6 -43,-2.9 -2,-0.4 2,-0.7 -0.920 8.7-147.2-105.3 132.9 111.1 10.7 -39.5 84 85 A I E +EF 39 71A 2 -13,-2.4 -14,-2.1 -2,-0.5 -13,-1.0 -0.898 30.0 175.3-101.6 117.5 113.2 13.7 -38.9 85 86 A M E -EF 38 69A 18 -47,-3.1 -47,-2.5 -2,-0.7 2,-0.2 -0.761 38.8 -80.0-124.7 161.7 111.1 16.3 -37.1 86 87 A E E -E 37 0A 44 -18,-2.4 2,-0.4 -2,-0.3 -49,-0.2 -0.447 46.3-133.3 -60.8 123.4 111.4 19.7 -35.5 87 88 A F - 0 0 36 -51,-0.5 -1,-0.1 -2,-0.2 -51,-0.1 -0.688 14.1-160.3 -81.7 132.2 112.9 19.4 -32.0 88 89 A C > - 0 0 11 -2,-0.4 3,-1.4 1,-0.1 54,-0.2 -0.866 1.7-165.5-115.9 97.0 111.1 21.4 -29.4 89 90 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 0.754 83.4 57.0 -54.5 -31.6 113.4 21.9 -26.4 90 91 A C T 3 S- 0 0 41 52,-0.5 2,-0.3 1,-0.2 53,-0.1 0.750 96.4-144.5 -76.8 -25.0 110.7 23.0 -24.0 91 92 A G E < -I 142 0C 17 -3,-1.4 51,-3.2 51,-0.5 -1,-0.2 -0.731 34.5 -31.7 98.3-146.6 108.5 20.0 -24.3 92 93 A S E > -I 141 0C 10 -2,-0.3 4,-1.9 49,-0.3 3,-0.5 -0.554 54.4 -99.5-113.1 172.0 104.7 19.8 -24.3 93 94 A L H > S+ 0 0 0 47,-2.7 4,-2.3 44,-1.2 45,-0.2 0.836 124.2 62.1 -54.5 -33.7 101.7 21.6 -22.8 94 95 A Y H > S+ 0 0 126 43,-1.6 4,-0.9 46,-0.3 -1,-0.2 0.914 101.3 49.0 -55.1 -48.0 101.8 18.7 -20.4 95 96 A T H >> S+ 0 0 64 -3,-0.5 4,-0.9 42,-0.3 3,-0.9 0.930 110.5 51.7 -60.1 -46.4 105.2 19.7 -19.2 96 97 A V H >< S+ 0 0 16 -4,-1.9 3,-0.8 1,-0.2 6,-0.3 0.894 108.3 50.6 -57.3 -42.9 104.0 23.2 -18.7 97 98 A L H 3< S+ 0 0 6 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.626 100.8 62.8 -78.7 -9.9 101.0 22.1 -16.6 98 99 A E H << S+ 0 0 35 -4,-0.9 -1,-0.2 -3,-0.9 -2,-0.2 0.725 77.1 106.3 -80.7 -23.9 103.2 20.0 -14.3 99 100 A E S X< S- 0 0 70 -4,-0.9 3,-3.3 -3,-0.8 4,-0.1 -0.415 78.6-133.9 -53.9 119.7 105.0 23.2 -13.3 100 101 A P G > S+ 0 0 4 0, 0.0 3,-1.4 0, 0.0 4,-0.2 0.745 104.6 71.3 -50.5 -25.9 103.7 23.9 -9.7 101 102 A S G 3 S+ 0 0 80 1,-0.2 3,-0.3 2,-0.1 -4,-0.1 0.727 100.6 43.5 -57.4 -28.7 103.2 27.4 -11.0 102 103 A N G X S+ 0 0 12 -3,-3.3 3,-1.8 -6,-0.3 -1,-0.2 0.099 74.3 116.5-110.1 19.8 100.3 26.3 -13.2 103 104 A A T < S+ 0 0 24 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.793 87.8 36.3 -58.1 -28.8 98.6 24.0 -10.6 104 105 A Y T 3 S- 0 0 56 1,-0.4 144,-0.8 -3,-0.3 93,-0.3 -0.017 132.6 -65.7-117.5 29.3 95.6 26.3 -10.7 105 106 A G < - 0 0 5 -3,-1.8 -1,-0.4 142,-0.2 90,-0.2 -0.142 62.0 -65.0 109.5 157.3 95.7 27.2 -14.4 106 107 A L - 0 0 0 88,-3.3 143,-0.2 1,-0.1 142,-0.2 -0.371 59.9 -92.5 -68.3 152.9 97.9 29.0 -16.9 107 108 A P > - 0 0 62 0, 0.0 4,-2.8 0, 0.0 5,-0.2 -0.367 45.3-107.3 -58.5 150.5 98.5 32.8 -16.7 108 109 A E H > S+ 0 0 17 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.888 117.0 48.8 -54.4 -48.0 95.9 34.6 -18.8 109 110 A S H > S+ 0 0 83 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.922 113.5 47.2 -60.7 -44.8 98.3 35.6 -21.6 110 111 A E H >> S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 3,-0.5 0.929 108.5 54.7 -62.8 -45.5 99.7 32.1 -21.9 111 112 A F H 3X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.864 106.4 53.6 -54.2 -36.7 96.3 30.6 -21.9 112 113 A L H 3X S+ 0 0 41 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.817 107.2 49.7 -70.2 -32.0 95.4 32.9 -24.9 113 114 A I H S+ 0 0 3 -4,-2.0 5,-2.5 2,-0.2 3,-0.5 0.954 114.3 47.5 -58.8 -51.3 94.7 20.2 -40.6 126 127 A R H ><5S+ 0 0 110 -4,-2.3 3,-1.3 3,-0.3 -2,-0.2 0.908 106.8 56.9 -57.8 -44.4 91.0 20.6 -41.3 127 128 A E H 3<5S+ 0 0 132 -4,-3.7 -1,-0.3 1,-0.3 -2,-0.2 0.845 114.3 39.8 -54.7 -34.8 91.8 22.9 -44.2 128 129 A N T 3<5S- 0 0 79 -4,-1.5 -1,-0.3 -3,-0.5 -2,-0.3 0.411 121.2-114.9 -95.1 -1.4 93.9 20.0 -45.5 129 130 A G T < 5 + 0 0 60 -3,-1.3 -3,-0.3 -4,-0.5 2,-0.2 0.508 66.2 141.5 86.3 6.0 91.2 17.5 -44.4 130 131 A I < - 0 0 48 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.3 -0.497 38.7-150.2 -78.1 146.7 93.2 15.7 -41.7 131 132 A V - 0 0 74 -2,-0.2 2,-0.9 -6,-0.0 -9,-0.0 -0.990 2.6-153.2-117.5 128.4 91.6 14.6 -38.5 132 133 A H - 0 0 1 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4,-2.5 2,-0.2 5,-0.3 0.886 101.3 54.2 -57.7 -40.5 61.9 98.1 -5.4 466 499 A S H > S+ 0 0 71 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.830 109.9 48.6 -61.5 -31.7 61.6 97.4 -1.7 467 500 A D H X S+ 0 0 101 -4,-0.8 4,-1.5 -3,-0.3 -2,-0.2 0.782 111.5 49.2 -78.7 -27.5 60.9 93.9 -2.7 468 501 A I H X S+ 0 0 58 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.929 110.2 46.3 -78.8 -47.1 63.9 93.6 -5.0 469 502 A H H X S+ 0 0 72 -4,-2.5 4,-1.4 1,-0.2 -2,-0.1 0.872 119.1 44.3 -63.3 -37.1 66.6 95.0 -2.7 470 503 A T H X S+ 0 0 76 -4,-1.0 4,-1.3 -5,-0.3 -1,-0.2 0.851 112.6 50.5 -74.4 -36.7 65.3 92.8 0.0 471 504 A K H < S+ 0 0 49 -4,-1.5 4,-0.5 1,-0.2 -2,-0.2 0.853 109.7 51.5 -70.0 -35.3 64.9 89.7 -2.3 472 505 A L H >X S+ 0 0 12 -4,-2.6 4,-1.9 1,-0.2 3,-1.7 0.887 102.2 59.5 -65.7 -41.4 68.4 90.2 -3.5 473 506 A L H 3X S+ 0 0 53 -4,-1.4 4,-3.1 1,-0.3 -1,-0.2 0.876 97.5 60.5 -54.4 -38.0 69.6 90.3 0.1 474 507 A R H 3X S+ 0 0 174 -4,-1.3 4,-1.2 1,-0.2 -1,-0.3 0.755 104.8 51.0 -60.2 -23.7 68.2 86.8 0.4 475 508 A L H <> S+ 0 0 23 -3,-1.7 4,-1.9 -4,-0.5 -2,-0.2 0.915 111.2 42.3 -82.1 -48.0 70.7 85.9 -2.3 476 509 A S H X S+ 0 0 49 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.880 116.8 51.8 -61.7 -36.9 73.8 87.3 -0.7 477 510 A S H X S+ 0 0 78 -4,-3.1 4,-0.9 -5,-0.3 -2,-0.2 0.902 110.2 48.0 -58.1 -42.3 72.2 85.8 2.4 478 511 A S H < S+ 0 0 35 -4,-1.2 4,-0.5 1,-0.2 -2,-0.2 0.753 109.7 52.3 -71.0 -26.9 72.0 82.6 0.4 479 512 A Q H X S+ 0 0 12 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.731 102.2 58.8 -82.3 -27.2 75.6 82.9 -0.8 480 513 A G H X S+ 0 0 40 -4,-1.5 4,-1.3 2,-0.2 -1,-0.2 0.800 102.9 52.8 -69.6 -29.7 76.8 83.3 2.8 481 514 A T H < S+ 0 0 73 -4,-0.9 4,-0.4 1,-0.2 -1,-0.2 0.746 111.0 49.6 -74.4 -23.1 75.3 79.9 3.4 482 515 A I H >> S+ 0 0 1 -4,-0.5 4,-1.6 2,-0.2 3,-0.7 0.902 103.9 56.7 -78.4 -45.8 77.3 78.7 0.5 483 516 A E H >X S+ 0 0 90 -4,-2.5 4,-2.5 1,-0.3 3,-0.6 0.920 107.9 46.3 -54.3 -51.6 80.6 80.2 1.6 484 517 A T H 3X S+ 0 0 92 -4,-1.3 4,-0.9 1,-0.3 -1,-0.3 0.683 110.3 54.3 -69.6 -18.9 80.7 78.4 4.9 485 518 A S H <> S+ 0 0 49 -3,-0.7 4,-1.0 -4,-0.4 -1,-0.3 0.731 109.8 47.3 -85.4 -23.1 79.7 75.1 3.3 486 519 A L H < S- 0 0 37 -4,-1.0 3,-1.2 -3,-0.1 5,-0.2 -0.329 101.8 -83.3 -84.9 167.1 93.0 69.5 3.3 495 528 A P T 3 S+ 0 0 126 0, 0.0 7,-0.2 0, 0.0 -4,-0.1 0.701 130.4 42.6 -35.0 -41.3 95.7 67.5 5.4 496 529 A G T 3 S+ 0 0 80 -5,-0.2 4,-0.1 4,-0.0 -4,-0.1 0.782 94.4 125.5 -79.6 -25.2 93.6 67.5 8.5 497 530 A G S X S- 0 0 10 -3,-1.2 3,-1.9 -6,-0.5 -5,-0.2 0.262 72.8-125.1 -46.6 149.0 90.5 66.6 6.6 498 531 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.1 91,-0.0 -5,-0.1 0.658 114.4 57.5 -61.4 -16.4 88.1 63.7 7.1 499 532 A L T 3 S+ 0 0 3 -7,-1.5 -1,-0.3 -5,-0.2 -2,-0.1 0.332 82.9 140.9 -96.9 7.0 88.8 62.9 3.4 500 533 A A < - 0 0 25 -3,-1.9 3,-0.2 -6,-0.2 4,-0.2 0.017 53.5-138.3 -59.9 158.2 92.6 62.6 3.8 501 534 A D S >> S+ 0 0 37 1,-0.2 3,-2.2 2,-0.1 4,-0.5 0.710 76.0 100.0 -79.8 -28.6 95.0 60.1 2.1 502 535 A A H >> S+ 0 0 45 1,-0.3 3,-1.4 2,-0.2 4,-1.0 0.695 73.2 57.0 -38.7 -50.1 97.1 59.4 5.2 503 536 A W H >> S+ 0 0 31 1,-0.3 4,-2.4 -3,-0.2 3,-0.6 0.850 98.1 63.6 -53.8 -37.8 95.6 56.1 6.3 504 537 A A H <4 S+ 0 0 0 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.776 105.3 45.2 -63.0 -28.1 96.3 54.5 2.9 505 538 A H H << S+ 0 0 108 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.692 117.1 47.0 -80.4 -23.0 100.0 55.0 3.5 506 539 A Q H << S+ 0 0 139 -4,-1.0 -2,-0.2 -3,-0.6 2,-0.2 0.692 108.2 62.3 -92.1 -21.3 99.5 53.6 7.1 507 540 A E S < S+ 0 0 51 -4,-2.4 69,-0.1 -5,-0.2 68,-0.1 -0.597 90.9 8.0-110.3 167.7 97.4 50.5 6.2 508 541 A G S S- 0 0 5 67,-0.7 2,-0.3 -2,-0.2 68,-0.2 -0.185 94.9 -55.3 63.1-157.5 97.8 47.4 4.1 509 542 A T - 0 0 7 -97,-0.1 -2,-0.1 63,-0.1 -93,-0.0 -0.871 46.1-150.8-119.9 155.5 101.1 46.4 2.7 510 543 A H >> - 0 0 35 -2,-0.3 3,-2.1 1,-0.1 4,-0.6 -0.814 31.9-106.0-122.3 159.0 103.6 48.2 0.4 511 544 A P G >4 S+ 0 0 63 0, 0.0 3,-1.8 0, 0.0 5,-0.1 0.877 118.5 60.7 -46.7 -43.3 106.1 47.2 -2.3 512 545 A K G 34 S+ 0 0 169 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.640 89.8 69.5 -65.5 -15.0 108.9 48.0 0.2 513 546 A D G <4 S- 0 0 40 -3,-2.1 -1,-0.3 1,-0.0 -4,-0.0 0.809 91.1-152.1 -67.6 -29.5 107.6 45.4 2.6 514 547 A R + 0 0 10 -5,-0.4 4,-1.9 2,-0.2 5,-0.1 0.867 69.9 51.4 -67.1 -37.2 106.2 40.3 1.0 516 549 A V H > S+ 0 0 29 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.946 111.5 47.8 -65.2 -46.4 105.9 38.8 -2.5 517 550 A E H > S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.891 108.5 53.8 -60.4 -42.9 109.7 38.4 -2.6 518 551 A K H X S+ 0 0 109 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.901 111.9 46.3 -58.8 -40.4 109.8 36.8 0.9 519 552 A L H X S+ 0 0 1 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.885 109.3 53.2 -68.6 -40.6 107.2 34.3 -0.3 520 553 A Q H X S+ 0 0 77 -4,-2.3 4,-3.2 2,-0.2 -2,-0.2 0.873 105.2 55.1 -64.9 -38.1 109.1 33.6 -3.6 521 554 A V H X S+ 0 0 93 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.943 111.3 44.3 -57.5 -49.6 112.3 32.8 -1.7 522 555 A L H X S+ 0 0 22 -4,-1.5 4,-1.8 1,-0.2 -2,-0.2 0.932 113.9 51.7 -59.5 -45.3 110.4 30.2 0.3 523 556 A L H X S+ 0 0 6 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.885 105.3 54.2 -59.9 -42.1 108.8 29.0 -2.9 524 557 A N H X S+ 0 0 88 -4,-3.2 4,-1.9 1,-0.2 -1,-0.2 0.904 106.2 53.2 -62.1 -39.2 112.1 28.6 -4.7 525 558 A C H X S+ 0 0 53 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.903 111.2 46.4 -57.5 -44.1 113.4 26.4 -1.8 526 559 A M H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.832 109.9 54.5 -68.3 -32.6 110.3 24.2 -2.2 527 560 A T H X S+ 0 0 20 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.819 104.1 52.5 -76.4 -32.2 110.7 24.0 -5.9 528 561 A E H X S+ 0 0 126 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.936 112.9 46.6 -64.2 -44.6 114.3 22.8 -5.8 529 562 A I H X S+ 0 0 17 -4,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.915 110.9 51.6 -62.6 -45.4 113.1 20.0 -3.5 530 563 A Y H X S+ 0 0 3 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.944 109.8 49.0 -56.9 -49.8 110.1 19.2 -5.8 531 564 A Y H X S+ 0 0 52 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.798 111.1 51.0 -61.3 -29.3 112.3 18.9 -8.8 532 565 A Q H X S+ 0 0 87 -4,-1.5 4,-3.4 2,-0.2 -1,-0.2 0.899 107.0 51.6 -74.6 -41.4 114.7 16.7 -6.9 533 566 A F H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -141,-0.3 0.807 107.1 56.1 -62.4 -28.5 111.8 14.4 -5.8 534 567 A K H X S+ 0 0 89 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.897 111.5 41.8 -65.9 -42.1 111.0 14.4 -9.5 535 568 A K H X S+ 0 0 125 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.848 112.4 54.2 -72.0 -36.8 114.6 13.1 -10.1 536 569 A D H < S+ 0 0 16 -4,-3.4 -2,-0.2 2,-0.2 -1,-0.2 0.825 108.0 51.0 -66.8 -32.4 114.3 10.7 -7.1 537 570 A K H < S+ 0 0 91 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.964 109.8 47.1 -67.5 -51.4 111.2 9.2 -8.6 538 571 A A H < S+ 0 0 80 -4,-1.7 2,-0.8 -5,-0.1 -2,-0.2 0.857 105.4 65.1 -58.3 -38.7 112.7 8.6 -12.1 539 572 A E S < S- 0 0 87 -4,-2.0 -1,-0.1 1,-0.1 -151,-0.0 -0.804 91.5-144.9 -85.1 111.0 115.7 7.1 -10.3 540 573 A R + 0 0 170 -2,-0.8 2,-0.3 1,-0.1 -152,-0.2 0.682 68.3 16.9 -67.5 -24.3 113.9 4.1 -8.8 541 574 A R - 0 0 164 -153,-0.1 2,-0.3 -3,-0.0 -1,-0.1 -0.996 69.7-134.6-145.9 139.5 115.7 3.6 -5.4 542 575 A L - 0 0 11 -2,-0.3 2,-0.0 2,-0.1 -6,-0.0 -0.725 21.5-117.2 -98.5 143.9 118.0 5.9 -3.4 543 576 A A > - 0 0 41 -2,-0.3 4,-3.3 1,-0.1 5,-0.2 -0.332 46.1 -91.0 -65.8 159.1 121.3 5.0 -1.7 544 577 A Y H > S+ 0 0 168 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.809 125.4 41.3 -44.5 -50.9 121.3 5.2 2.1 545 578 A N H > S+ 0 0 104 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.976 116.6 47.5 -62.7 -57.2 122.5 8.8 2.3 546 579 A E H > S+ 0 0 96 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.857 110.6 55.4 -50.3 -39.7 120.4 10.1 -0.5 547 580 A E H X S+ 0 0 75 -4,-3.3 4,-1.6 2,-0.2 -1,-0.2 0.952 111.0 43.1 -58.3 -50.4 117.5 8.3 1.1 548 581 A Q H >X S+ 0 0 71 -4,-2.2 4,-2.5 -5,-0.2 3,-0.6 0.962 112.8 51.5 -60.6 -53.2 118.1 10.2 4.4 549 582 A I H 3X S+ 0 0 86 -4,-3.2 4,-2.1 1,-0.3 -1,-0.2 0.846 109.0 52.3 -52.2 -38.8 118.6 13.5 2.6 550 583 A H H 3X S+ 0 0 3 -4,-2.3 4,-1.0 -5,-0.3 -1,-0.3 0.846 109.6 48.6 -67.5 -35.3 115.3 13.0 0.8 551 584 A K H X S+ 0 0 110 -4,-2.5 4,-1.8 1,-0.2 3,-0.9 0.928 109.5 48.5 -58.3 -49.4 115.1 15.5 5.6 553 586 A D H 3X S+ 0 0 36 -4,-2.1 4,-2.7 1,-0.3 -1,-0.2 0.741 101.1 64.6 -70.6 -22.8 113.9 17.6 2.7 554 587 A K H 3X S+ 0 0 7 -4,-1.0 4,-1.0 2,-0.2 -1,-0.3 0.814 108.0 42.5 -66.7 -30.8 110.5 16.2 3.0 555 588 A Q H S+ 0 0 40 -4,-2.1 4,-1.5 -5,-0.2 5,-1.5 0.887 114.2 50.7 -63.5 -37.9 103.3 34.9 6.5 568 601 A F H <>S+ 0 0 14 -4,-2.7 5,-2.9 3,-0.2 4,-0.3 0.969 118.8 33.4 -64.6 -54.3 100.6 35.0 3.9 569 602 A T H <>S+ 0 0 66 -4,-3.0 5,-1.2 3,-0.2 -2,-0.2 0.903 125.2 40.6 -70.2 -43.8 97.6 34.8 6.3 570 603 A D H <5S+ 0 0 92 -4,-2.7 -3,-0.2 -5,-0.3 -1,-0.2 0.729 132.0 19.0 -83.5 -22.5 99.1 36.8 9.2 571 604 A E T X5S+ 0 0 53 -4,-1.5 4,-1.6 -5,-0.4 5,-0.3 0.803 129.7 33.2-110.3 -59.3 100.8 39.5 7.1 572 605 A C H >X S+ 0 0 9 -4,-3.4 4,-2.2 1,-0.2 3,-0.6 0.976 112.4 57.4 -59.0 -55.3 72.0 82.2 -7.8 608 641 A E H 3X S+ 0 0 49 -4,-2.1 4,-0.5 -5,-0.3 -2,-0.2 0.737 108.4 44.0 -51.3 -33.1 74.1 83.0 -10.9 609 642 A E H 3< S+ 0 0 116 -4,-1.4 4,-0.3 2,-0.2 -1,-0.2 0.804 108.2 53.5 -93.8 -28.3 71.2 83.1 -13.3 610 643 A E H XX S+ 0 0 78 -4,-1.2 4,-1.6 -3,-0.6 3,-1.6 0.926 110.3 50.0 -67.4 -42.0 68.7 85.1 -11.3 611 644 A V H 3< S+ 0 0 4 -4,-2.2 4,-0.5 1,-0.3 -1,-0.2 0.838 104.6 61.4 -58.3 -27.6 71.4 87.7 -10.9 612 645 A S T 3< S+ 0 0 58 -4,-0.5 -1,-0.3 -5,-0.3 -2,-0.2 0.594 103.3 49.4 -78.6 -12.0 71.7 87.3 -14.7 613 646 A K T X> S+ 0 0 101 -3,-1.6 3,-1.6 -4,-0.3 4,-0.8 0.897 105.9 51.8 -88.9 -48.2 68.1 88.5 -15.1 614 647 A Y H 3X S+ 0 0 53 -4,-1.6 4,-0.6 1,-0.3 -2,-0.2 0.499 88.1 85.2 -68.8 -3.5 68.1 91.6 -12.9 615 648 A Q H 34 S+ 0 0 101 -4,-0.5 3,-0.4 1,-0.2 -1,-0.3 0.892 99.6 36.4 -62.7 -36.5 71.2 92.8 -14.8 616 649 A E H X4 S+ 0 0 115 -3,-1.6 3,-2.3 -4,-0.2 -2,-0.2 0.849 100.7 75.2 -81.6 -35.0 68.8 94.2 -17.4 617 650 A Y H 3< S+ 0 0 76 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.2 0.625 80.6 75.0 -57.0 -15.1 66.1 95.3 -14.9 618 651 A T T 3< S+ 0 0 45 -4,-0.6 2,-0.6 -3,-0.4 -1,-0.3 0.874 90.1 63.9 -62.7 -36.2 68.3 98.3 -13.9 619 652 A N < - 0 0 115 -3,-2.3 -1,-0.1 -4,-0.2 2,-0.1 -0.812 64.9-171.2-105.9 113.5 67.5 100.1 -17.2 620 653 A E - 0 0 158 -2,-0.6 2,-0.2 1,-0.1 -2,-0.0 -0.366 37.8 -89.6 -83.6 170.3 64.0 101.3 -18.1 621 654 A L - 0 0 169 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.506 46.9-144.9 -72.6 153.1 62.9 102.7 -21.4 622 655 A Q - 0 0 149 -2,-0.2 2,-0.2 -3,-0.1 -3,-0.0 -0.920 18.0-102.0-125.0 148.7 63.3 106.5 -21.7 623 656 A E 0 0 194 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.516 360.0 360.0 -65.8 135.3 61.3 109.2 -23.4 624 657 A T 0 0 152 -2,-0.2 -1,-0.2 0, 0.0 0, 0.0 -0.563 360.0 360.0 162.2 360.0 63.1 110.3 -26.6