==== 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 4IM0 . 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) . 32921.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 464 75.1 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 . 64 10.4 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 . 40 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 280 45.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.8 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 2 1 0 0 1 0 0 2 1 1 0 1 0 0 0 1 0 0 0 1 0 0 1 0 1 2 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 . 1 2 4 2 2 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 0 107 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.5 125.5 4.3 -24.4 2 0 A S - 0 0 91 10,-0.1 11,-1.6 1,-0.0 12,-0.3 -0.303 360.0-160.9 -73.8 161.0 124.7 2.9 -27.8 3 1 A M E -A 12 0A 96 9,-0.2 9,-0.2 10,-0.1 2,-0.1 -0.988 11.3-138.4-142.5 146.1 123.1 5.0 -30.5 4 2 A Q E -A 11 0A 50 7,-1.5 7,-1.6 -2,-0.3 2,-0.3 -0.338 29.7-176.5 -88.6-175.3 121.2 4.3 -33.7 5 3 A S E -A 10 0A 17 5,-0.2 70,-2.6 -2,-0.1 71,-0.3 -0.992 24.6-154.4-170.0 166.3 121.8 6.2 -36.9 6 4 A T B -G 74 0B 0 3,-2.9 68,-0.2 -2,-0.3 69,-0.1 -0.778 53.4 -82.9-136.1-176.1 120.9 7.1 -40.4 7 5 A S S S+ 0 0 78 66,-0.6 67,-0.1 -2,-0.3 3,-0.0 0.910 128.4 24.6 -56.0 -43.2 123.1 8.6 -43.2 8 6 A N S S+ 0 0 50 23,-0.1 23,-3.7 22,-0.1 24,-0.4 0.647 123.0 41.4-100.2 -19.3 122.4 12.2 -41.9 9 7 A H E - B 0 30A 7 21,-0.3 -3,-2.9 22,-0.1 2,-0.3 -0.865 49.8-172.9-132.2 161.8 121.6 11.7 -38.2 10 8 A L E -AB 5 29A 61 19,-1.5 19,-2.2 -2,-0.3 2,-0.3 -0.980 9.1-175.9-148.5 156.9 122.5 9.9 -35.0 11 9 A W E -A 4 0A 2 -7,-1.6 -7,-1.5 -2,-0.3 17,-0.2 -0.964 26.8-118.5-159.6 136.1 120.9 9.7 -31.6 12 10 A L E -A 3 0A 57 15,-0.4 15,-0.3 -2,-0.3 -9,-0.2 -0.447 20.1-138.7 -66.3 144.0 121.5 8.2 -28.1 13 11 A L S S+ 0 0 68 -11,-1.6 3,-0.2 1,-0.2 -1,-0.1 0.716 104.3 64.1 -76.1 -21.3 118.8 5.7 -27.0 14 12 A S S S+ 0 0 83 -12,-0.3 2,-2.0 1,-0.2 -1,-0.2 0.852 87.6 71.1 -67.0 -36.7 119.1 7.4 -23.6 15 13 A D + 0 0 52 12,-0.2 12,-2.9 -3,-0.1 2,-0.4 -0.422 69.3 157.0 -82.3 65.2 117.8 10.7 -25.1 16 14 A I E -C 26 0A 66 -2,-2.0 10,-0.3 10,-0.2 3,-0.1 -0.749 21.9-180.0 -92.8 136.8 114.2 9.5 -25.5 17 15 A L E + 0 0 87 8,-4.2 2,-0.3 -2,-0.4 9,-0.2 0.711 63.8 2.8-105.7 -29.8 111.6 12.2 -25.7 18 16 A G E -C 25 0A 29 7,-1.8 7,-3.0 2,-0.0 2,-0.4 -0.997 52.6-151.9-161.5 156.3 108.4 10.2 -26.2 19 17 A Q E +C 24 0A 157 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.971 18.2 167.7-141.9 119.5 107.0 6.7 -26.4 20 18 A G - 0 0 43 3,-3.1 -2,-0.0 -2,-0.4 5,-0.0 -0.787 48.7-107.7-122.8 169.6 103.9 5.5 -28.3 21 19 A A S S+ 0 0 102 -2,-0.3 22,-0.1 1,-0.2 3,-0.1 0.800 121.8 39.3 -63.5 -28.1 102.5 2.1 -29.3 22 20 A T S S- 0 0 90 1,-0.2 21,-1.4 20,-0.1 2,-0.3 0.819 126.0 -4.0 -91.4 -38.0 103.5 2.8 -32.8 23 21 A A E - D 0 42A 6 19,-0.2 -3,-3.1 2,-0.0 2,-0.3 -0.947 55.1-123.1-153.4 165.9 106.9 4.6 -32.5 24 22 A N E -CD 19 41A 31 17,-2.5 17,-2.4 -2,-0.3 2,-0.5 -0.883 20.1-146.1-112.8 152.0 109.6 6.1 -30.2 25 23 A V E +CD 18 40A 34 -7,-3.0 -8,-4.2 -2,-0.3 -7,-1.8 -0.969 19.8 177.6-122.6 121.1 110.8 9.6 -30.3 26 24 A F E -CD 16 39A 13 13,-2.7 13,-3.1 -2,-0.5 2,-0.6 -0.772 31.1-118.8-115.2 161.6 114.5 10.5 -29.6 27 25 A R E + D 0 38A 83 -12,-2.9 -15,-0.4 -2,-0.3 11,-0.2 -0.897 49.1 155.3 -99.4 120.5 116.5 13.7 -29.5 28 26 A G E - D 0 37A 3 9,-3.0 9,-1.8 -2,-0.6 2,-0.3 -0.614 31.8-116.4-132.4-169.0 119.3 13.5 -32.1 29 27 A R E -BD 10 36A 121 -19,-2.2 -19,-1.5 7,-0.2 2,-0.4 -0.956 25.0-109.5-134.5 153.2 121.6 15.6 -34.3 30 28 A H E > -B 9 0A 40 5,-2.0 4,-2.0 -2,-0.3 -21,-0.3 -0.701 32.8-138.0 -72.4 132.0 122.4 16.2 -37.9 31 29 A K T 4 S+ 0 0 94 -23,-3.7 -1,-0.1 -2,-0.4 -22,-0.1 0.827 97.7 41.6 -63.4 -32.8 125.8 14.6 -38.4 32 30 A K T 4 S+ 0 0 163 -24,-0.4 -1,-0.2 1,-0.1 -23,-0.1 0.775 130.1 21.7 -90.8 -29.8 127.1 17.5 -40.5 33 31 A T T 4 S- 0 0 86 2,-0.1 -2,-0.2 0, 0.0 3,-0.1 0.732 90.5-129.6-107.6 -33.2 125.8 20.5 -38.7 34 32 A G < + 0 0 27 -4,-2.0 -3,-0.1 1,-0.3 -25,-0.0 0.390 51.5 157.4 94.1 -0.4 125.1 19.2 -35.2 35 33 A D - 0 0 92 -6,-0.1 -5,-2.0 1,-0.1 -1,-0.3 -0.301 43.8-112.5 -66.0 139.3 121.6 20.6 -35.2 36 34 A L E +D 29 0A 63 -7,-0.2 50,-0.5 -3,-0.1 2,-0.3 -0.471 42.5 164.8 -72.9 137.7 119.0 19.1 -32.9 37 35 A F E -D 28 0A 36 -9,-1.8 -9,-3.0 -2,-0.2 2,-0.5 -0.980 39.0-112.5-147.0 156.0 116.1 17.2 -34.4 38 36 A A E -DE 27 84A 11 46,-2.9 46,-3.4 -2,-0.3 2,-0.6 -0.806 29.7-153.9 -90.1 126.8 113.4 14.8 -33.2 39 37 A I E -DE 26 83A 0 -13,-3.1 -13,-2.7 -2,-0.5 2,-0.7 -0.910 4.4-161.2-106.3 121.4 113.9 11.3 -34.6 40 38 A K E -DE 25 82A 29 42,-3.0 42,-2.4 -2,-0.6 2,-0.5 -0.894 9.3-171.4-106.1 112.5 110.8 9.2 -34.8 41 39 A V E -DE 24 81A 15 -17,-2.4 -17,-2.5 -2,-0.7 2,-0.4 -0.899 12.2-143.0-112.1 128.2 111.5 5.5 -35.2 42 40 A F E -D 23 0A 31 38,-1.0 2,-0.7 -2,-0.5 -19,-0.2 -0.731 6.2-149.6 -95.5 130.7 108.7 3.0 -35.9 43 41 A N 0 0 81 -21,-1.4 -2,-0.0 -2,-0.4 -1,-0.0 -0.846 360.0 360.0-103.6 107.0 108.7 -0.5 -34.4 44 42 A N 0 0 189 -2,-0.7 -2,-0.0 0, 0.0 -22,-0.0 -0.975 360.0 360.0-168.6 360.0 107.2 -3.3 -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 48 A P > 0 0 145 0, 0.0 4,-0.6 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 163.8 101.2 -2.4 -46.0 47 49 A V H >> + 0 0 128 1,-0.2 4,-0.9 2,-0.2 3,-0.7 0.897 360.0 37.4 -63.5 -48.4 104.6 -0.8 -46.9 48 50 A D H 3> S+ 0 0 92 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.513 95.2 81.0 -89.1 -4.4 103.6 2.1 -49.1 49 51 A V H 3> S+ 0 0 51 -3,-0.4 4,-1.1 1,-0.2 -1,-0.2 0.816 104.5 38.0 -64.6 -27.7 100.4 3.0 -47.2 50 52 A Q H - 0 0 56 -2,-0.5 3,-1.7 3,-0.4 58,-0.0 -0.998 59.4-125.8-150.5 147.5 102.1 25.8 -40.7 63 65 A K T 3 S+ 0 0 121 -2,-0.3 4,-0.1 1,-0.3 -1,-0.1 0.796 112.2 47.1 -58.3 -31.9 103.2 27.6 -37.6 64 66 A N T 3 S+ 0 0 12 88,-0.1 89,-2.9 55,-0.1 2,-0.4 0.105 97.9 80.7-105.7 20.8 101.1 25.4 -35.3 65 67 A I B < S-h 153 0C 6 -3,-1.7 -3,-0.4 87,-0.3 89,-0.2 -0.990 85.2-118.0-125.2 122.6 102.1 22.1 -36.8 66 68 A V - 0 0 10 87,-2.5 2,-0.3 -2,-0.4 89,-0.1 -0.373 43.3-111.9 -56.0 130.0 105.4 20.4 -35.8 67 69 A K - 0 0 40 -4,-0.1 18,-2.8 -2,-0.1 2,-0.7 -0.486 18.7-151.3 -79.7 131.5 107.5 20.2 -39.0 68 70 A L E +F 84 0A 11 -11,-0.5 16,-0.2 -8,-0.3 3,-0.1 -0.895 19.7 177.3 -94.7 113.0 108.3 16.9 -40.7 69 71 A F E - 0 0 99 14,-2.2 2,-0.3 -2,-0.7 -1,-0.2 0.963 50.7 -17.0 -83.1 -57.7 111.6 17.5 -42.5 70 72 A A E -F 83 0A 27 13,-1.3 13,-2.5 2,-0.0 2,-0.5 -0.952 47.3-127.5-150.2 162.1 112.7 14.3 -44.1 71 73 A I E +F 82 0A 61 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.961 37.4 169.8-120.4 116.8 112.3 10.5 -44.2 72 74 A E E -F 81 0A 24 9,-1.6 9,-3.0 -2,-0.5 2,-0.5 -0.761 33.7-110.6-123.2 165.4 115.5 8.4 -43.9 73 75 A E E -F 80 0A 85 -2,-0.3 -66,-0.6 7,-0.2 7,-0.2 -0.865 30.4-124.9 -97.8 128.3 116.6 4.8 -43.4 74 76 A E B -G 6 0B 9 5,-2.6 -68,-0.3 -2,-0.5 -67,-0.1 -0.184 23.1-127.8 -57.5 160.1 118.2 3.8 -40.2 75 77 A T S S+ 0 0 79 -70,-2.6 -69,-0.1 1,-0.1 -1,-0.1 0.913 99.8 40.3 -86.8 -44.3 121.6 2.2 -40.8 76 78 A T S S+ 0 0 127 -71,-0.3 2,-0.3 2,-0.0 -1,-0.1 0.884 127.7 30.7 -74.4 -40.8 121.4 -1.1 -38.9 77 79 A T S S- 0 0 63 2,-0.1 -1,-0.0 1,-0.0 0, 0.0 -0.840 80.4-130.7-107.2 155.1 117.8 -1.8 -39.9 78 80 A R + 0 0 196 -2,-0.3 -3,-0.1 -5,-0.1 -2,-0.0 0.261 64.5 139.5 -84.3 14.4 116.5 -0.6 -43.2 79 81 A H - 0 0 83 -6,-0.1 -5,-2.6 1,-0.1 2,-0.3 -0.256 58.0-108.2 -65.7 145.0 113.6 0.8 -41.2 80 82 A K E - F 0 73A 82 -7,-0.2 -38,-1.0 -38,-0.0 2,-0.3 -0.519 34.7-173.4 -76.7 131.3 112.0 4.1 -41.9 81 83 A V E -EF 41 72A 0 -9,-3.0 -9,-1.6 -2,-0.3 2,-0.5 -0.903 16.5-137.1-119.2 153.0 112.7 7.0 -39.5 82 84 A L E -EF 40 71A 4 -42,-2.4 -42,-3.0 -2,-0.3 2,-0.8 -0.953 6.9-149.4-111.3 126.3 111.1 10.5 -39.5 83 85 A I E +EF 39 70A 2 -13,-2.5 -14,-2.2 -2,-0.5 -13,-1.3 -0.853 31.0 174.6 -93.4 114.0 113.3 13.5 -38.9 84 86 A M E -EF 38 68A 19 -46,-3.4 -46,-2.9 -2,-0.8 -16,-0.2 -0.758 39.0 -79.0-121.1 163.2 111.0 16.0 -37.3 85 87 A E - 0 0 41 -18,-2.8 2,-0.4 -2,-0.3 -48,-0.2 -0.416 46.0-131.6 -62.2 126.0 111.4 19.5 -35.7 86 88 A F - 0 0 35 -50,-0.5 -1,-0.1 -2,-0.2 -50,-0.1 -0.681 12.0-154.5 -82.5 132.6 112.8 19.2 -32.1 87 89 A C > - 0 0 11 -2,-0.4 3,-1.0 1,-0.1 54,-0.2 -0.872 4.1-166.0-112.0 98.4 110.9 21.3 -29.6 88 90 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 0.713 84.1 53.5 -56.2 -30.4 113.3 22.1 -26.7 89 91 A C T 3 S- 0 0 36 52,-0.8 2,-0.4 1,-0.3 53,-0.2 0.786 98.4-142.4 -80.4 -28.9 110.6 23.2 -24.3 90 92 A G E < -I 141 0C 18 -3,-1.0 51,-3.8 51,-0.7 -1,-0.3 -0.840 35.0 -37.4 104.9-140.4 108.5 20.0 -24.5 91 93 A S E > -I 140 0C 14 -2,-0.4 4,-2.0 49,-0.3 49,-0.3 -0.668 54.4 -95.6-122.7 173.7 104.7 19.9 -24.4 92 94 A L H > S+ 0 0 0 47,-2.7 4,-2.9 44,-1.0 45,-0.2 0.833 125.6 59.6 -57.2 -31.9 101.6 21.6 -22.8 93 95 A Y H > S+ 0 0 126 43,-1.7 4,-1.2 46,-0.3 -1,-0.2 0.933 101.2 52.1 -58.5 -50.6 101.8 18.7 -20.4 94 96 A T H >> S+ 0 0 61 42,-0.3 3,-1.1 1,-0.2 4,-0.6 0.958 112.9 46.1 -48.0 -56.1 105.4 19.7 -19.4 95 97 A V H >< S+ 0 0 16 -4,-2.0 3,-1.5 1,-0.3 -2,-0.2 0.911 109.7 52.4 -53.6 -49.6 104.0 23.2 -18.8 96 98 A L H 3< S+ 0 0 6 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.629 100.9 63.4 -70.3 -10.9 101.0 22.0 -16.8 97 99 A E H << S+ 0 0 36 -4,-1.2 -1,-0.3 -3,-1.1 -2,-0.2 0.668 76.5 106.5 -85.0 -18.3 103.2 20.0 -14.5 98 100 A E S X< S- 0 0 63 -3,-1.5 3,-2.3 -4,-0.6 4,-0.0 -0.434 77.5-131.1 -58.8 129.2 105.0 23.1 -13.2 99 101 A P G > S+ 0 0 3 0, 0.0 3,-1.3 0, 0.0 304,-0.2 0.768 106.2 63.0 -54.0 -27.7 103.7 23.8 -9.7 100 102 A S G 3 S+ 0 0 78 1,-0.3 3,-0.2 2,-0.1 -2,-0.1 0.575 103.3 48.9 -77.7 -9.1 103.1 27.4 -10.6 101 103 A N G X S+ 0 0 15 -3,-2.3 3,-1.7 -6,-0.2 -1,-0.3 0.142 75.5 111.7-109.4 16.2 100.5 26.2 -13.2 102 104 A A T < S+ 0 0 25 -3,-1.3 -1,-0.1 1,-0.3 -2,-0.1 0.667 86.8 37.2 -64.6 -17.5 98.7 23.9 -10.7 103 105 A Y T 3 S- 0 0 54 1,-0.5 144,-0.5 -3,-0.2 93,-0.3 0.051 132.9 -64.2-124.1 23.5 95.7 26.2 -10.8 104 106 A G < - 0 0 5 -3,-1.7 -1,-0.5 142,-0.1 90,-0.2 -0.204 62.4 -66.8 113.2 157.7 95.7 27.1 -14.4 105 107 A L - 0 0 0 88,-3.1 142,-0.2 1,-0.1 143,-0.1 -0.361 59.5 -91.5 -69.6 153.6 98.0 29.0 -16.9 106 108 A P >> - 0 0 66 0, 0.0 4,-2.5 0, 0.0 3,-0.6 -0.428 45.2-109.3 -58.3 146.1 98.6 32.7 -16.6 107 109 A E H 3> S+ 0 0 15 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.849 116.9 53.1 -51.1 -43.1 96.0 34.5 -18.8 108 110 A S H 3> S+ 0 0 86 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.889 111.9 44.7 -61.8 -41.5 98.5 35.5 -21.5 109 111 A E H <> S+ 0 0 36 -3,-0.6 4,-2.3 1,-0.2 3,-0.3 0.889 109.1 56.4 -70.2 -40.2 99.8 32.0 -21.9 110 112 A F H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.875 105.2 53.1 -57.7 -37.2 96.3 30.5 -22.0 111 113 A L H X S+ 0 0 39 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.821 107.6 49.9 -70.7 -31.8 95.5 32.9 -24.9 112 114 A I H X S+ 0 0 11 -4,-1.1 4,-3.1 -3,-0.3 5,-0.3 0.904 111.0 49.7 -70.4 -41.9 98.5 31.7 -26.8 113 115 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.4 0.957 112.4 47.8 -59.0 -50.8 97.4 28.1 -26.2 114 116 A L H X S+ 0 0 3 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.939 115.1 45.8 -54.2 -51.6 93.9 28.9 -27.4 115 117 A R H X S+ 0 0 94 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.921 116.5 42.6 -58.1 -49.4 95.2 30.7 -30.5 116 118 A D H X S+ 0 0 3 -4,-3.1 4,-2.4 2,-0.2 5,-0.2 0.886 113.4 49.5 -74.5 -40.4 97.8 28.0 -31.5 117 119 A V H X S+ 0 0 1 -4,-2.7 4,-3.1 -5,-0.3 -1,-0.2 0.942 114.8 47.2 -58.3 -47.0 95.6 25.0 -30.9 118 120 A V H X S+ 0 0 3 -4,-2.0 4,-2.6 -5,-0.4 -2,-0.2 0.908 113.0 46.9 -63.0 -45.5 92.8 26.6 -32.9 119 121 A G H X S+ 0 0 17 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.861 115.1 47.4 -65.0 -36.6 95.1 27.6 -35.8 120 122 A G H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.931 111.9 49.2 -69.3 -48.1 96.6 24.2 -35.8 121 123 A M H X S+ 0 0 8 -4,-3.1 4,-2.2 1,-0.2 3,-0.3 0.952 111.8 49.1 -51.2 -56.1 93.2 22.4 -35.7 122 124 A N H X S+ 0 0 24 -4,-2.6 4,-3.2 1,-0.2 -1,-0.2 0.879 107.3 54.8 -56.3 -41.9 91.9 24.6 -38.5 123 125 A H H X S+ 0 0 21 -4,-1.8 4,-0.6 2,-0.2 -1,-0.2 0.894 107.6 50.2 -59.9 -41.5 95.0 23.9 -40.7 124 126 A L H ><>S+ 0 0 4 -4,-1.9 5,-2.1 -3,-0.3 3,-1.5 0.966 112.9 45.6 -58.6 -54.7 94.4 20.2 -40.4 125 127 A R H ><5S+ 0 0 105 -4,-2.2 3,-2.5 1,-0.3 -2,-0.2 0.917 105.0 60.9 -53.7 -48.5 90.8 20.5 -41.4 126 128 A E H 3<5S+ 0 0 129 -4,-3.2 -1,-0.3 1,-0.3 -2,-0.2 0.697 113.2 39.4 -53.2 -20.0 91.8 22.9 -44.2 127 129 A N T <<5S- 0 0 80 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.311 120.1-109.9-112.7 3.8 93.7 19.9 -45.5 128 130 A G T < 5S+ 0 0 63 -3,-2.5 -3,-0.2 1,-0.3 -2,-0.1 0.392 71.0 138.5 87.5 -2.9 91.1 17.2 -44.6 129 131 A I < - 0 0 41 -5,-2.1 2,-0.4 -6,-0.2 -1,-0.3 -0.410 38.9-154.0 -75.3 147.9 93.1 15.7 -41.7 130 132 A V - 0 0 71 -2,-0.1 2,-0.9 -6,-0.0 -9,-0.0 -0.997 5.2-154.4-123.2 130.7 91.5 14.6 -38.4 131 133 A H > - 0 0 0 -2,-0.4 3,-0.6 1,-0.2 25,-0.0 -0.707 10.7-167.2-103.5 81.6 93.6 14.5 -35.2 132 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3,-0.3 -5,-0.3 -1,-0.2 0.846 108.5 46.8 -53.8 -38.8 88.6 71.7 5.4 492 525 A R H < S+ 0 0 32 -4,-0.9 7,-1.8 5,-0.2 -1,-0.3 0.749 110.6 51.8 -78.4 -24.1 87.8 68.1 4.7 493 526 A L H < S+ 0 0 8 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.547 95.0 94.6 -87.2 -8.9 90.0 68.0 1.6 494 527 A S S >< S- 0 0 42 -4,-1.0 3,-1.7 -3,-0.3 5,-0.2 -0.260 98.3 -91.7 -78.6 167.8 92.9 69.5 3.6 495 528 A P T 3 S+ 0 0 129 0, 0.0 7,-0.2 0, 0.0 6,-0.1 0.813 130.1 40.3 -51.9 -38.0 95.7 67.3 5.2 496 529 A G T 3 S+ 0 0 80 -5,-0.1 4,-0.1 4,-0.1 -4,-0.1 0.524 96.4 124.5 -85.6 -5.8 93.8 67.1 8.5 497 530 A G S X S- 0 0 8 -3,-1.7 3,-1.2 -7,-0.1 -5,-0.2 0.022 76.4-115.3 -58.1 159.1 90.6 66.6 6.7 498 531 A S T 3 S+ 0 0 55 1,-0.3 -1,-0.1 91,-0.0 -5,-0.1 0.618 117.2 57.5 -71.4 -12.6 88.2 63.7 7.1 499 532 A L T 3 S+ 0 0 3 -7,-1.8 -1,-0.3 -5,-0.2 -2,-0.1 -0.167 83.7 153.6-105.3 36.6 88.9 62.7 3.5 500 533 A A < - 0 0 25 -3,-1.2 3,-0.1 -4,-0.1 4,-0.1 -0.232 44.4-146.8 -69.1 157.5 92.6 62.4 4.2 501 534 A D S >> S+ 0 0 36 1,-0.1 3,-2.3 -6,-0.1 4,-0.5 0.727 76.5 93.4 -91.3 -28.0 95.0 60.2 2.3 502 535 A A H >> S+ 0 0 44 1,-0.3 3,-1.4 -7,-0.2 4,-0.7 0.717 75.0 61.7 -43.5 -43.5 97.3 59.3 5.2 503 536 A W H >> S+ 0 0 35 1,-0.3 4,-2.2 2,-0.2 3,-1.0 0.852 96.7 61.3 -54.6 -36.8 95.6 56.1 6.2 504 537 A A H <4 S+ 0 0 0 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.773 106.5 44.9 -64.6 -26.8 96.3 54.6 2.8 505 538 A H H << S+ 0 0 103 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.533 117.1 47.2 -90.5 -9.9 100.0 54.9 3.5 506 539 A Q H << S+ 0 0 137 -3,-1.0 2,-0.2 -4,-0.7 -2,-0.2 0.644 107.3 62.6-101.6 -22.5 99.6 53.6 7.0 507 540 A E S < S+ 0 0 50 -4,-2.2 69,-0.1 -5,-0.2 68,-0.1 -0.676 92.4 8.3-109.1 161.3 97.4 50.6 6.2 508 541 A G S S- 0 0 6 67,-0.5 2,-0.3 -2,-0.2 68,-0.2 -0.275 93.9 -56.5 70.7-159.0 97.9 47.4 4.1 509 542 A T - 0 0 7 -98,-0.1 -2,-0.1 63,-0.1 -3,-0.0 -0.837 44.9-151.1-122.8 158.1 101.3 46.4 2.7 510 543 A H >> - 0 0 35 -2,-0.3 3,-1.9 1,-0.1 4,-0.5 -0.826 32.3-106.7-127.1 160.5 103.7 48.1 0.4 511 544 A P G >4 S+ 0 0 65 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.879 118.4 62.5 -48.9 -42.1 106.3 47.2 -2.2 512 545 A K G 34 S+ 0 0 169 1,-0.3 -3,-0.0 2,-0.1 0, 0.0 0.647 91.3 66.6 -62.3 -16.2 109.0 48.1 0.3 513 546 A D G <4 S- 0 0 36 -3,-1.9 -1,-0.3 1,-0.0 5,-0.1 0.776 91.0-152.7 -73.9 -25.8 107.7 45.4 2.5 514 547 A R + 0 0 8 -5,-0.5 4,-1.6 2,-0.2 5,-0.1 0.864 69.7 51.2 -67.2 -36.4 106.3 40.4 1.0 516 549 A V H > S+ 0 0 28 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.947 111.7 47.2 -66.9 -47.0 106.1 38.9 -2.5 517 550 A E H > S+ 0 0 78 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.851 108.3 55.0 -60.8 -39.5 109.8 38.4 -2.6 518 551 A K H X S+ 0 0 109 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.874 112.1 44.4 -62.1 -37.3 109.9 36.9 0.9 519 552 A L H X S+ 0 0 2 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.847 108.9 56.8 -75.3 -35.1 107.4 34.3 -0.3 520 553 A Q H X S+ 0 0 76 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.866 103.3 54.6 -63.8 -38.6 109.2 33.7 -3.5 521 554 A V H X S+ 0 0 87 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.925 110.6 45.0 -60.2 -46.4 112.4 32.8 -1.7 522 555 A L H X S+ 0 0 22 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.903 113.2 51.8 -64.3 -40.9 110.6 30.2 0.3 523 556 A L H X S+ 0 0 10 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.885 105.6 54.9 -61.3 -41.8 108.9 29.0 -2.9 524 557 A N H X S+ 0 0 84 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.901 107.1 49.7 -61.4 -41.5 112.3 28.7 -4.6 525 558 A C H X S+ 0 0 51 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.884 112.9 48.0 -60.3 -40.2 113.6 26.4 -1.8 526 559 A M H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.851 109.6 53.0 -70.0 -34.1 110.4 24.3 -2.2 527 560 A T H X S+ 0 0 27 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.857 105.3 52.9 -72.8 -36.6 110.8 24.2 -6.0 528 561 A E H X S+ 0 0 122 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.924 111.6 46.7 -62.2 -44.6 114.4 22.9 -5.9 529 562 A I H X S+ 0 0 17 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.891 109.9 54.2 -65.3 -40.1 113.3 20.1 -3.6 530 563 A Y H X S+ 0 0 2 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.919 110.1 46.2 -58.6 -46.5 110.3 19.3 -5.8 531 564 A Y H X S+ 0 0 58 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.833 111.2 52.2 -67.2 -33.3 112.6 19.0 -8.9 532 565 A Q H X S+ 0 0 77 -4,-1.8 4,-3.2 2,-0.2 -1,-0.2 0.893 109.0 50.1 -69.4 -38.8 115.0 16.8 -6.9 533 566 A F H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -142,-0.2 0.861 106.6 55.6 -64.7 -36.1 112.1 14.6 -5.9 534 567 A K H X S+ 0 0 85 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.877 112.1 43.3 -61.3 -38.7 111.2 14.5 -9.6 535 568 A K H X S+ 0 0 122 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.907 111.5 54.1 -70.1 -44.2 114.8 13.2 -10.2 536 569 A D H < S+ 0 0 11 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.803 106.9 52.3 -61.6 -32.2 114.6 10.9 -7.2 537 570 A K H < S+ 0 0 96 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.964 106.9 50.3 -67.7 -51.7 111.4 9.3 -8.6 538 571 A A H < S+ 0 0 77 -4,-1.5 2,-0.7 -5,-0.2 -2,-0.2 0.843 103.6 65.6 -55.8 -38.6 112.9 8.6 -12.0 539 572 A E S < S- 0 0 110 -4,-1.9 -1,-0.1 1,-0.1 -152,-0.0 -0.818 88.6-146.5 -84.2 115.2 115.8 7.0 -10.3 540 573 A R S S+ 0 0 172 -2,-0.7 2,-0.3 1,-0.1 -153,-0.2 0.778 71.1 20.4 -66.0 -31.3 114.0 4.0 -8.7 541 574 A R - 0 0 173 -3,-0.1 2,-0.3 -154,-0.1 -1,-0.1 -0.980 67.6-141.5-138.3 146.5 116.1 3.7 -5.5 542 575 A L - 0 0 6 -2,-0.3 2,-0.1 1,-0.1 -155,-0.0 -0.795 25.4-112.4-104.9 151.1 118.3 6.0 -3.5 543 576 A A > - 0 0 37 -2,-0.3 4,-2.5 1,-0.1 5,-0.2 -0.358 45.4 -92.7 -70.0 163.4 121.5 5.1 -1.8 544 577 A Y H > S+ 0 0 166 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.856 124.9 43.4 -47.8 -48.9 121.4 5.3 2.0 545 578 A N H > S+ 0 0 105 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.967 114.2 47.7 -63.7 -55.7 122.7 8.9 2.2 546 579 A E H > S+ 0 0 98 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.794 109.6 58.2 -56.1 -29.5 120.6 10.3 -0.6 547 580 A E H X S+ 0 0 66 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.938 107.8 43.2 -65.4 -49.5 117.7 8.5 1.1 548 581 A Q H X S+ 0 0 72 -4,-1.9 4,-2.8 -3,-0.2 -2,-0.2 0.934 112.8 52.5 -61.9 -47.2 118.2 10.4 4.4 549 582 A I H X S+ 0 0 86 -4,-2.6 4,-2.4 1,-0.3 -1,-0.2 0.873 107.8 52.8 -56.3 -38.6 118.7 13.7 2.6 550 583 A H H X S+ 0 0 2 -4,-1.8 4,-0.9 -5,-0.2 -1,-0.3 0.881 111.2 46.5 -63.7 -38.6 115.4 13.0 0.7 551 584 A K H X S+ 0 0 39 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.854 111.1 52.0 -73.3 -36.5 113.7 12.5 4.1 552 585 A F H X S+ 0 0 119 -4,-2.8 4,-1.7 1,-0.2 3,-0.4 0.932 110.0 47.5 -60.8 -49.3 115.3 15.6 5.6 553 586 A D H X S+ 0 0 33 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.691 102.1 65.2 -70.5 -20.7 114.1 17.8 2.8 554 587 A K H X S+ 0 0 6 -4,-0.9 4,-1.4 2,-0.2 -1,-0.2 0.912 107.5 41.4 -64.1 -43.5 110.7 16.3 3.0 555 588 A Q H X S+ 0 0 107 -4,-1.3 4,-2.3 -3,-0.4 -2,-0.2 0.852 112.3 55.7 -69.6 -35.5 110.5 17.9 6.4 556 589 A K H X S+ 0 0 98 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.867 102.6 56.5 -64.2 -37.7 112.1 21.0 5.0 557 590 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.948 110.6 43.2 -55.3 -53.1 109.4 21.3 2.4 558 591 A Y H X S+ 0 0 108 -4,-1.4 4,-2.8 1,-0.2 5,-0.2 0.881 113.0 52.7 -62.2 -41.8 106.7 21.4 5.1 559 592 A Y H X S+ 0 0 135 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.908 112.0 45.3 -60.7 -44.0 108.8 23.8 7.2 560 593 A H H X S+ 0 0 31 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.892 114.4 49.2 -65.6 -41.1 109.1 26.1 4.2 561 594 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.900 110.2 49.2 -67.5 -43.3 105.4 25.8 3.3 562 595 A T H X S+ 0 0 45 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.917 111.3 50.6 -62.8 -43.2 104.2 26.5 6.9 563 596 A K H X S+ 0 0 87 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.902 112.1 47.5 -60.5 -42.9 106.4 29.5 7.1 564 597 A A H X S+ 0 0 1 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.944 112.5 47.2 -65.3 -49.7 105.1 30.9 3.8 565 598 A M H X S+ 0 0 27 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.880 111.4 52.0 -60.4 -42.6 101.4 30.3 4.6 566 599 A T H X S+ 0 0 64 -4,-2.4 4,-3.0 -5,-0.2 5,-0.5 0.946 111.8 45.8 -58.2 -49.6 101.8 31.9 8.0 567 600 A H H X>S+ 0 0 46 -4,-2.1 5,-1.7 -5,-0.2 4,-1.7 0.895 114.2 50.5 -61.1 -39.7 103.4 35.0 6.5 568 601 A F H <>S+ 0 0 14 -4,-2.6 5,-3.2 3,-0.2 6,-0.3 0.951 120.1 32.2 -64.1 -51.6 100.7 35.1 3.9 569 602 A T H <>S+ 0 0 64 -4,-3.1 5,-1.4 3,-0.2 -2,-0.2 0.939 125.6 41.3 -73.0 -48.2 97.8 34.9 6.2 570 603 A D H <5S+ 0 0 99 -4,-3.0 -3,-0.2 -5,-0.3 -2,-0.2 0.816 133.5 16.3 -73.2 -31.1 99.2 36.7 9.2 571 604 A E T X5S+ 0 0 55 -4,-1.7 4,-1.5 -5,-0.5 5,-0.3 0.847 130.3 35.1-109.5 -58.1 101.0 39.5 7.3 572 605 A C H >X S+ 0 0 81 -4,-1.5 4,-0.9 1,-0.2 3,-0.7 0.824 111.1 47.7 -69.5 -31.1 68.6 84.9 -11.2 611 644 A V H 3X S+ 0 0 8 -4,-1.6 4,-0.7 1,-0.2 -2,-0.2 0.788 103.0 62.4 -76.2 -28.7 71.2 87.6 -11.0 612 645 A S H 3< S+ 0 0 66 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.364 102.9 53.4 -77.9 6.9 71.6 87.5 -14.8 613 646 A K H X> S+ 0 0 104 -3,-0.7 4,-1.1 2,-0.1 3,-0.7 0.726 104.9 48.1-107.6 -37.3 68.0 88.6 -15.0 614 647 A Y H 3< S+ 0 0 68 -4,-0.9 4,-0.3 1,-0.2 -2,-0.2 0.530 92.6 83.4 -81.6 -6.6 68.1 91.7 -12.8 615 648 A Q T 3< S+ 0 0 101 -4,-0.7 -1,-0.2 1,-0.2 4,-0.1 0.842 103.5 28.8 -64.7 -33.7 71.1 92.8 -14.7 616 649 A E T X4 S+ 0 0 114 -3,-0.7 3,-2.2 1,-0.1 -2,-0.2 0.818 106.6 71.6 -95.2 -36.9 68.9 94.3 -17.5 617 650 A Y T 3< S+ 0 0 80 -4,-1.1 -2,-0.2 1,-0.3 -1,-0.1 0.478 83.0 77.9 -61.2 -0.5 65.9 95.1 -15.4 618 651 A T T 3 S+ 0 0 50 -4,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.840 87.8 63.0 -73.0 -35.3 68.0 97.9 -13.9 619 652 A N < - 0 0 103 -3,-2.2 2,-0.2 -4,-0.1 -1,-0.1 -0.817 69.9-163.7-102.1 125.8 67.5 100.1 -17.0 620 653 A E - 0 0 162 -2,-0.5 2,-0.1 1,-0.1 -2,-0.0 -0.489 34.0 -86.9 -95.5 169.6 64.0 101.3 -18.1 621 654 A L - 0 0 171 -2,-0.2 2,-0.3 1,-0.0 -1,-0.1 -0.477 47.0-144.5 -67.9 148.1 62.9 102.7 -21.4 622 655 A Q - 0 0 157 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.0 -0.891 17.4-106.2-118.1 149.7 63.4 106.5 -21.7 623 656 A E 0 0 199 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.622 360.0 360.0 -71.4 126.4 61.4 109.2 -23.3 624 657 A T 0 0 150 -2,-0.4 -1,-0.1 0, 0.0 0, 0.0 -0.549 360.0 360.0-179.2 360.0 63.1 110.3 -26.5