==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 07-SEP-10 3ORK . COMPND 2 MOLECULE: SERINE/THREONINE PROTEIN KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR N.ECHOLS,T.N.LOMBANA,N.D.THOMSEN,H.-L.NG,T.ALBER,TB STRUCTUR . 274 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13379.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 15 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 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 1 1 0 0 1 0 2 1 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 1 2 0 1 1 0 2 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 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 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 S 0 0 142 0, 0.0 46,-0.0 0, 0.0 85,-0.0 0.000 360.0 360.0 360.0 -50.6 11.1 14.3 -11.2 2 0 A H + 0 0 157 84,-0.1 2,-0.2 2,-0.0 45,-0.1 0.037 360.0 144.3-144.0 37.4 12.0 18.0 -10.5 3 1 A M - 0 0 10 43,-0.3 2,-0.3 83,-0.1 46,-0.1 -0.493 27.3-172.2 -56.9 134.3 9.9 19.2 -7.5 4 2 A T - 0 0 110 -2,-0.2 82,-0.1 43,-0.0 -2,-0.0 -0.988 29.8-105.2-135.2 150.5 12.0 21.6 -5.3 5 3 A T - 0 0 32 -2,-0.3 4,-0.1 1,-0.1 40,-0.0 -0.576 40.9-127.3 -76.1 122.2 11.2 23.1 -2.0 6 4 A P - 0 0 37 0, 0.0 9,-0.1 0, 0.0 -1,-0.1 -0.282 11.5-121.2 -69.8 160.3 10.2 26.7 -2.4 7 5 A S S S+ 0 0 83 1,-0.1 8,-2.7 7,-0.1 2,-0.4 0.760 99.6 35.6 -70.3 -30.2 11.8 29.5 -0.4 8 6 A H E S-A 14 0A 75 6,-0.2 2,-0.5 22,-0.0 6,-0.2 -0.990 70.2-153.8-125.1 139.8 8.4 30.5 1.0 9 7 A L E >> S-A 13 0A 0 4,-2.7 4,-2.3 -2,-0.4 3,-2.0 -0.955 77.4 -20.2-108.6 127.3 5.5 28.4 2.0 10 8 A S T 34 S- 0 0 65 -2,-0.5 -1,-0.1 1,-0.3 4,-0.1 0.756 107.5 -80.2 55.2 27.8 2.0 29.8 1.9 11 9 A D T 34 S+ 0 0 151 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.698 127.7 72.4 51.9 24.1 3.3 33.5 2.1 12 10 A R T <4 S+ 0 0 38 -3,-2.0 21,-3.0 1,-0.3 2,-0.6 0.593 82.8 61.6-129.7 -36.5 3.8 33.1 5.8 13 11 A Y E < -AB 9 32A 6 -4,-2.3 -4,-2.7 19,-0.2 2,-0.6 -0.889 59.9-164.5-107.6 118.0 6.8 30.8 6.3 14 12 A E E -AB 8 31A 89 17,-2.5 17,-2.5 -2,-0.6 -6,-0.2 -0.900 21.9-134.3 -98.7 115.6 10.2 31.9 5.0 15 13 A L E + B 0 30A 27 -8,-2.7 15,-0.3 -2,-0.6 2,-0.1 -0.471 28.7 171.8 -75.3 136.6 12.5 28.9 4.9 16 14 A G E - 0 0 51 13,-3.7 -1,-0.1 1,-0.4 14,-0.1 0.051 51.3 -5.5-107.8-127.7 16.1 29.2 6.2 17 15 A E E - 0 0 125 11,-0.1 12,-3.2 1,-0.1 -1,-0.4 -0.205 68.2-109.5 -78.7 152.3 18.4 26.4 6.7 18 16 A I E - B 0 28A 99 10,-0.2 10,-0.3 1,-0.1 -1,-0.1 -0.619 31.1-177.0 -71.7 134.3 17.8 22.7 6.3 19 17 A L E - 0 0 69 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.709 53.0 -42.2-103.2 -34.3 17.9 20.9 9.7 20 18 A G E - B 0 27A 29 7,-1.7 7,-2.9 2,-0.0 -1,-0.4 -0.983 45.1-134.8-177.5 177.3 17.4 17.2 8.9 21 19 A F E - B 0 26A 166 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.971 12.7-175.1-148.3 160.3 15.7 14.6 6.8 22 20 A G - 0 0 33 3,-2.6 23,-0.0 -2,-0.3 -2,-0.0 -0.600 54.2 -67.1-136.1-159.1 14.0 11.2 7.4 23 21 A G S S+ 0 0 60 -2,-0.2 3,-0.1 1,-0.1 -2,-0.0 0.626 130.5 13.7 -73.6 -14.0 12.5 8.5 5.3 24 22 A M S S+ 0 0 16 1,-0.2 21,-2.8 33,-0.0 2,-0.2 0.640 120.0 48.5-121.9 -39.3 9.6 10.8 4.2 25 23 A S E - C 0 44A 8 19,-0.2 -3,-2.6 20,-0.1 2,-0.4 -0.632 52.1-146.1-120.7 158.2 10.4 14.4 5.1 26 24 A E E -BC 21 43A 28 17,-2.7 17,-3.1 -5,-0.2 2,-0.5 -0.976 25.0-148.7-117.0 136.7 12.9 17.2 5.0 27 25 A V E -BC 20 42A 28 -7,-2.9 -8,-3.2 -2,-0.4 -7,-1.7 -0.945 16.1-174.5-116.1 126.6 12.8 19.5 8.0 28 26 A H E -BC 18 41A 20 13,-2.6 13,-3.0 -2,-0.5 2,-0.3 -0.893 28.7-121.1-118.9 144.1 13.7 23.2 7.6 29 27 A L E + C 0 40A 20 -12,-3.2 -13,-3.7 -2,-0.3 2,-0.3 -0.677 45.7 177.1 -71.3 135.1 14.2 26.1 10.0 30 28 A A E -BC 15 39A 2 9,-2.8 9,-2.7 -2,-0.3 2,-0.6 -0.971 31.7-124.8-141.2 159.0 11.7 28.8 9.0 31 29 A R E -BC 14 38A 107 -17,-2.5 -17,-2.5 -2,-0.3 2,-1.0 -0.935 15.8-144.7-103.5 122.1 10.5 32.2 10.1 32 30 A D E >> -BC 13 37A 0 5,-3.6 5,-1.5 -2,-0.6 4,-1.3 -0.800 17.0-167.7 -80.0 105.5 6.8 32.5 10.7 33 31 A L T 45S+ 0 0 72 -21,-3.0 -1,-0.2 -2,-1.0 -20,-0.1 0.679 80.3 54.4 -73.6 -20.5 6.5 36.1 9.4 34 32 A R T 45S+ 0 0 170 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.904 122.0 25.8 -80.2 -44.0 3.0 36.6 10.8 35 33 A D T 45S- 0 0 68 2,-0.1 -2,-0.2 -23,-0.1 -1,-0.1 0.436 101.9-123.9 -99.2 -1.2 3.9 35.6 14.4 36 34 A H T <5 + 0 0 156 -4,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.956 64.9 139.2 53.4 56.0 7.6 36.6 14.3 37 35 A R E < -C 32 0A 71 -5,-1.5 -5,-3.6 2,-0.0 2,-0.5 -0.981 56.4-130.5-133.7 135.8 8.5 33.1 15.4 38 36 A D E +C 31 0A 70 -2,-0.4 58,-0.5 -7,-0.2 2,-0.3 -0.783 41.4 169.6 -84.0 131.6 11.3 30.6 14.4 39 37 A V E -CD 30 95A 0 -9,-2.7 -9,-2.8 -2,-0.5 2,-0.5 -0.857 36.4-116.4-135.9 165.5 9.7 27.2 13.7 40 38 A A E -CD 29 94A 5 54,-2.7 54,-2.9 -2,-0.3 2,-0.6 -0.926 26.2-158.0-105.2 131.2 10.6 23.9 12.2 41 39 A V E -CD 28 93A 0 -13,-3.0 -13,-2.6 -2,-0.5 2,-0.7 -0.968 3.2-155.6-113.2 121.7 8.7 23.0 9.0 42 40 A K E -CD 27 92A 34 50,-2.7 50,-2.4 -2,-0.6 2,-0.4 -0.874 20.9-175.6 -95.2 114.6 8.5 19.3 8.1 43 41 A V E -CD 26 91A 0 -17,-3.1 -17,-2.7 -2,-0.7 48,-0.2 -0.894 35.9 -99.2-114.2 140.3 7.9 19.1 4.3 44 42 A L E -C 25 0A 0 46,-2.3 -19,-0.2 -2,-0.4 5,-0.2 -0.371 60.4 -92.0 -52.6 132.2 7.3 16.1 2.2 45 43 A R >> - 0 0 55 -21,-2.8 3,-1.8 1,-0.1 4,-1.2 -0.230 29.0-132.5 -56.9 134.4 10.7 15.3 0.7 46 44 A A T 34 S+ 0 0 17 1,-0.3 3,-0.5 2,-0.2 4,-0.4 0.867 106.8 53.4 -56.7 -37.8 11.1 17.0 -2.7 47 45 A D T 34 S+ 0 0 108 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.644 118.8 35.3 -74.1 -12.6 12.4 13.8 -4.3 48 46 A L T X4 S+ 0 0 21 -3,-1.8 3,-1.5 -24,-0.2 7,-0.3 0.482 89.5 96.2-109.8 -9.5 9.4 11.9 -3.0 49 47 A A T 3< S+ 0 0 4 -4,-1.2 -2,-0.1 -3,-0.5 -3,-0.1 0.682 83.1 48.1 -72.9 -24.4 6.6 14.4 -3.3 50 48 A R T 3 S+ 0 0 142 -4,-0.4 -1,-0.3 37,-0.1 -2,-0.1 0.556 86.3 102.2 -87.4 -7.9 5.2 13.4 -6.7 51 49 A D S <> S- 0 0 77 -3,-1.5 4,-2.5 1,-0.2 5,-0.3 -0.639 70.2-144.2 -77.5 112.6 5.1 9.7 -5.7 52 50 A P H > S+ 0 0 86 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.847 95.8 53.5 -51.0 -39.7 1.4 9.0 -4.9 53 51 A S H > S+ 0 0 80 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.970 113.9 42.3 -60.3 -49.3 2.2 6.5 -2.1 54 52 A F H > S+ 0 0 54 -3,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.902 114.4 49.8 -65.5 -43.0 4.4 9.1 -0.3 55 53 A Y H X S+ 0 0 49 -4,-2.5 4,-2.2 -7,-0.3 -1,-0.2 0.954 114.5 44.6 -57.8 -52.2 2.1 12.0 -0.9 56 54 A L H X S+ 0 0 93 -4,-2.7 4,-2.1 -5,-0.3 -2,-0.2 0.903 113.1 50.9 -63.1 -39.6 -0.9 10.1 0.5 57 55 A R H X S+ 0 0 94 -4,-2.5 4,-2.6 -5,-0.3 -1,-0.2 0.923 108.3 52.6 -63.2 -44.3 1.1 8.7 3.4 58 56 A F H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.921 110.1 48.1 -57.3 -46.7 2.3 12.2 4.4 59 57 A R H X S+ 0 0 106 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.889 111.2 50.4 -63.1 -39.6 -1.2 13.6 4.4 60 58 A R H < S+ 0 0 138 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.881 115.3 43.1 -68.0 -37.7 -2.5 10.7 6.5 61 59 A E H >X S+ 0 0 39 -4,-2.6 3,-1.1 1,-0.2 4,-0.7 0.878 108.5 57.9 -74.1 -37.1 0.3 11.2 9.0 62 60 A A H 3< S+ 0 0 14 -4,-2.8 3,-0.4 1,-0.3 -2,-0.2 0.824 105.8 50.4 -59.4 -39.5 0.0 15.1 9.1 63 61 A Q T 3< S+ 0 0 151 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.568 114.8 44.9 -79.1 -8.0 -3.6 14.9 10.2 64 62 A N T <4 S+ 0 0 94 -3,-1.1 2,-0.5 -4,-0.3 -2,-0.2 0.410 76.4 120.4-111.1 -2.4 -2.6 12.4 13.0 65 63 A A < - 0 0 18 -4,-0.7 95,-0.2 -3,-0.4 2,-0.1 -0.535 69.5-123.3 -63.2 113.5 0.5 14.2 14.3 66 64 A A - 0 0 16 93,-2.5 2,-0.8 -2,-0.5 93,-0.4 -0.402 14.2-146.6 -72.6 136.9 -0.6 14.8 18.0 67 65 A A + 0 0 74 -2,-0.1 2,-0.3 8,-0.1 8,-0.1 -0.891 30.7 165.9-101.1 102.2 -0.6 18.4 19.3 68 66 A L - 0 0 16 -2,-0.8 2,-0.7 6,-0.3 8,-0.2 -0.880 32.4-138.3-118.4 149.7 0.3 18.2 23.0 69 67 A N + 0 0 148 -2,-0.3 5,-0.1 6,-0.1 -2,-0.0 -0.865 51.2 121.7-113.1 97.5 1.4 21.1 25.3 70 68 A H > - 0 0 47 -2,-0.7 3,-2.0 3,-0.4 -2,-0.1 -0.986 66.1-120.1-154.5 145.1 4.2 20.0 27.5 71 69 A P T 3 S+ 0 0 100 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.764 115.2 46.9 -62.1 -25.5 7.8 21.4 28.1 72 70 A A T 3 S+ 0 0 11 83,-0.1 84,-3.0 51,-0.1 2,-0.4 0.242 101.6 79.6 -98.0 11.9 9.3 18.0 27.0 73 71 A I B < S-f 156 0B 1 -3,-2.0 2,-0.5 82,-0.2 -3,-0.4 -0.974 82.0-121.3-123.4 131.1 7.1 17.6 23.9 74 72 A V - 0 0 8 82,-2.7 -6,-0.3 -2,-0.4 84,-0.3 -0.578 36.4-130.1 -67.7 117.5 7.6 19.3 20.5 75 73 A A - 0 0 20 -2,-0.5 20,-2.7 -8,-0.1 2,-0.5 -0.367 7.6-139.3 -67.9 147.0 4.5 21.3 19.9 76 74 A V E +E 94 0A 33 18,-0.2 18,-0.3 -8,-0.2 3,-0.1 -0.953 23.3 175.7-107.2 124.8 2.6 21.0 16.6 77 75 A Y E - 0 0 102 16,-2.7 2,-0.3 -2,-0.5 17,-0.2 0.792 52.9 -23.7-101.2 -37.1 1.4 24.4 15.4 78 76 A D E -E 93 0A 75 15,-1.5 15,-3.2 2,-0.0 -1,-0.3 -0.979 45.1-138.2-167.6 164.3 -0.2 24.1 12.0 79 77 A T E +E 92 0A 72 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.949 30.3 151.4-129.4 158.4 -0.4 22.0 8.8 80 78 A G E -E 91 0A 18 11,-2.2 11,-2.6 -2,-0.3 2,-0.3 -0.951 32.7-125.0-166.5-175.1 -0.6 23.2 5.2 81 79 A E E -E 90 0A 71 -2,-0.3 2,-0.4 9,-0.3 -2,-0.0 -0.933 15.3-146.5-152.5 124.3 0.1 22.6 1.6 82 80 A A E -E 89 0A 7 7,-2.7 7,-2.6 -2,-0.3 2,-0.6 -0.739 14.8-135.5 -89.9 136.7 2.0 24.7 -0.9 83 81 A E E +E 88 0A 102 -2,-0.4 -73,-0.1 5,-0.2 -2,-0.0 -0.833 33.4 170.9 -86.7 123.5 0.9 24.8 -4.6 84 82 A T E > -E 87 0A 29 3,-0.9 3,-1.8 -2,-0.6 -81,-0.0 -0.893 48.9-106.1-123.6 163.0 4.0 24.5 -6.8 85 83 A P T 3 S+ 0 0 148 0, 0.0 -82,-0.1 0, 0.0 -2,-0.0 0.735 122.8 52.7 -59.1 -20.7 4.4 24.0 -10.6 86 84 A A T 3 S- 0 0 16 1,-0.4 -83,-0.1 -82,-0.1 -84,-0.1 0.491 125.9 -86.7 -92.2 -5.1 5.4 20.4 -9.9 87 85 A G E < - E 0 84A 22 -3,-1.8 -3,-0.9 2,-0.0 -1,-0.4 -0.690 66.9 -26.8 125.9-179.8 2.4 19.7 -7.7 88 86 A P E - E 0 83A 56 0, 0.0 -5,-0.2 0, 0.0 -7,-0.0 -0.397 45.7-160.7 -72.5 144.3 1.2 20.1 -4.1 89 87 A L E - E 0 82A 0 -7,-2.6 -7,-2.7 -2,-0.1 2,-0.1 -0.902 11.7-156.8-127.4 97.9 3.8 20.1 -1.3 90 88 A P E + E 0 81A 2 0, 0.0 -46,-2.3 0, 0.0 2,-0.3 -0.438 16.3 176.4 -78.1 154.3 2.3 19.3 2.1 91 89 A Y E -DE 43 80A 9 -11,-2.6 -11,-2.2 -48,-0.2 2,-0.4 -0.965 26.1-140.3-152.9 163.2 3.9 20.3 5.3 92 90 A I E -DE 42 79A 14 -50,-2.4 -50,-2.7 -2,-0.3 2,-0.5 -0.973 16.9-146.6-124.0 138.7 3.6 20.4 9.1 93 91 A V E +DE 41 78A 0 -15,-3.2 -16,-2.7 -2,-0.4 -15,-1.5 -0.939 31.0 159.7-108.8 129.9 4.7 23.4 11.3 94 92 A M E -DE 40 76A 13 -54,-2.9 -54,-2.7 -2,-0.5 -18,-0.2 -0.862 45.4 -65.6-142.6 170.8 6.2 22.6 14.7 95 93 A E E -D 39 0A 39 -20,-2.7 2,-0.4 -2,-0.3 -56,-0.2 -0.415 52.2-125.1 -59.4 130.5 8.3 23.9 17.5 96 94 A Y - 0 0 57 -58,-0.5 2,-0.5 -2,-0.1 -1,-0.1 -0.693 20.7-163.0 -77.5 126.5 11.9 24.4 16.5 97 95 A V - 0 0 16 -2,-0.4 2,-1.0 2,-0.1 51,-0.1 -0.973 9.4-152.5-109.2 120.3 14.5 22.6 18.7 98 96 A D + 0 0 95 -2,-0.5 52,-2.4 49,-0.1 2,-0.3 -0.822 64.8 67.9 -85.4 101.7 18.0 23.9 18.3 99 97 A G E S-G 149 0B 27 -2,-1.0 2,-0.3 50,-0.3 50,-0.2 -0.921 79.9 -70.8 176.7-155.1 19.8 20.7 19.2 100 98 A V E -G 148 0B 64 48,-2.0 48,-2.6 -2,-0.3 2,-0.1 -0.975 34.5-120.3-138.6 139.0 20.7 17.1 18.3 101 99 A T E > -G 147 0B 21 -2,-0.3 4,-2.5 46,-0.2 46,-0.3 -0.424 27.7-117.3 -73.4 159.0 18.8 13.9 18.2 102 100 A L H > S+ 0 0 0 44,-2.4 4,-2.5 41,-1.3 5,-0.3 0.859 117.1 60.4 -64.1 -32.9 19.8 10.9 20.3 103 101 A R H > S+ 0 0 145 40,-0.9 4,-2.0 43,-0.3 -1,-0.2 0.941 109.0 41.4 -55.6 -46.6 20.5 9.1 17.0 104 102 A D H > S+ 0 0 78 2,-0.2 4,-2.6 39,-0.2 5,-0.3 0.876 112.5 54.3 -73.9 -34.7 23.1 11.7 16.1 105 103 A I H X>S+ 0 0 4 -4,-2.5 4,-2.9 2,-0.2 5,-0.7 0.951 111.5 44.2 -61.0 -49.0 24.6 11.9 19.5 106 104 A V H X5S+ 0 0 12 -4,-2.5 4,-1.5 3,-0.2 -2,-0.2 0.912 115.0 50.4 -67.3 -37.7 25.2 8.1 19.7 107 105 A H H <5S+ 0 0 155 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.950 122.3 29.4 -63.1 -47.8 26.5 8.1 16.2 108 106 A T H <5S+ 0 0 99 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.790 136.3 23.9 -87.2 -28.8 29.0 11.0 16.6 109 107 A E H <5S- 0 0 121 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.598 94.3-137.9-112.7 -17.4 29.9 10.6 20.4 110 108 A G << - 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0 0 91 -4,-2.3 -1,-0.1 -5,-0.3 0, 0.0 -0.873 67.6-125.0-116.3 135.6 15.3 -13.5 21.9 217 232 A D - 0 0 140 -2,-0.4 2,-0.1 1,-0.1 24,-0.1 -0.486 32.6-114.9 -71.7 138.3 16.5 -12.0 25.2 218 233 A P - 0 0 14 0, 0.0 -17,-0.1 0, 0.0 -1,-0.1 -0.406 32.6-103.6 -66.7 147.5 18.7 -8.9 24.9 219 234 A I - 0 0 85 -19,-0.4 5,-0.1 1,-0.1 0, 0.0 -0.570 49.9-100.2 -64.8 130.0 22.3 -9.2 26.0 220 235 A P >> - 0 0 31 0, 0.0 3,-2.0 0, 0.0 4,-1.3 -0.295 29.4-121.4 -54.3 139.1 22.4 -7.5 29.4 221 236 A P H 3> S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 3,-0.4 0.844 111.1 58.9 -54.2 -37.4 23.8 -3.9 28.9 222 237 A S H 34 S+ 0 0 37 1,-0.2 6,-0.2 2,-0.2 5,-0.1 0.704 106.6 49.3 -66.5 -20.5 26.7 -4.5 31.3 223 238 A A H <4 S+ 0 0 71 -3,-2.0 -1,-0.2 1,-0.1 3,-0.1 0.737 111.9 48.5 -84.7 -28.4 27.8 -7.4 29.0 224 239 A R H < S+ 0 0 75 -4,-1.3 2,-0.3 -3,-0.4 -2,-0.2 0.739 123.8 13.3 -77.2 -28.5 27.6 -5.2 25.9 225 240 A H S >< S- 0 0 45 -4,-1.7 3,-0.6 3,-0.1 -1,-0.2 -0.996 76.2-102.6-160.0 146.9 29.5 -2.2 27.4 226 241 A E T 3 S+ 0 0 151 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.198 91.8 30.3 -73.1 151.7 31.8 -1.1 30.2 227 242 A G T 3 S+ 0 0 70 1,-0.2 2,-0.5 -5,-0.1 -1,-0.2 0.645 82.6 131.1 80.9 16.3 30.9 1.0 33.3 228 243 A L < - 0 0 20 -3,-0.6 -1,-0.2 -6,-0.2 -3,-0.1 -0.899 47.6-137.2-111.4 129.1 27.3 -0.3 33.6 229 244 A S > - 0 0 56 -2,-0.5 4,-2.1 1,-0.1 -7,-0.2 -0.298 19.5-119.1 -84.2 163.4 25.9 -1.5 36.9 230 245 A A H > S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 42,-0.3 0.829 115.3 59.3 -66.4 -33.2 23.7 -4.5 37.6 231 246 A D H > S+ 0 0 61 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.897 106.3 46.8 -64.0 -39.1 21.0 -2.1 38.9 232 247 A L H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.903 108.0 56.4 -70.0 -37.8 20.9 -0.5 35.5 233 248 A D H X S+ 0 0 1 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.917 106.7 51.6 -52.8 -45.6 20.8 -3.9 33.9 234 249 A A H X S+ 0 0 4 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.917 111.9 44.5 -62.0 -42.9 17.6 -4.6 36.0 235 250 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.942 115.8 46.1 -68.5 -45.4 15.9 -1.4 34.9 236 251 A V H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.940 113.9 48.0 -63.8 -45.0 16.7 -1.8 31.2 237 252 A L H < S+ 0 0 32 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.787 107.7 55.4 -74.6 -23.6 15.8 -5.5 31.1 238 253 A K H >< S+ 0 0 51 -4,-1.7 3,-1.7 -5,-0.2 -1,-0.2 0.925 107.8 49.4 -67.2 -46.6 12.4 -4.9 32.8 239 254 A A H 3< S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.3 -51,-0.2 0.858 113.0 48.9 -55.4 -36.8 11.5 -2.3 30.2 240 255 A L T 3< S+ 0 0 3 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.219 79.3 137.6 -91.5 13.6 12.5 -4.8 27.6 241 256 A A < - 0 0 19 -3,-1.7 6,-0.1 1,-0.1 -3,-0.1 -0.314 55.6-134.3 -59.4 143.4 10.5 -7.7 29.0 242 257 A K S S+ 0 0 50 4,-0.1 -71,-0.2 -73,-0.1 -1,-0.1 0.932 90.5 64.0 -67.6 -46.6 8.7 -9.7 26.3 243 258 A N S > S- 0 0 81 1,-0.1 3,-2.2 -73,-0.1 4,-0.5 -0.688 79.8-141.5 -81.0 121.7 5.3 -9.8 28.1 244 259 A P G > S+ 0 0 28 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.808 101.0 63.9 -50.0 -31.1 3.8 -6.4 28.7 245 260 A E G 3 S+ 0 0 121 1,-0.2 4,-0.1 4,-0.0 -3,-0.0 0.711 101.5 50.9 -68.3 -19.5 2.6 -7.5 32.2 246 261 A N G < S+ 0 0 106 -3,-2.2 -1,-0.2 2,-0.1 -5,-0.1 0.454 99.5 79.2 -96.7 -4.1 6.3 -7.9 33.2 247 262 A R S < S- 0 0 2 -3,-1.1 2,-0.3 -4,-0.5 -8,-0.2 -0.276 105.0 -69.2 -85.5 179.6 7.4 -4.4 32.1 248 263 A Y - 0 0 4 1,-0.1 -1,-0.2 -67,-0.1 -64,-0.1 -0.590 46.2-144.7 -60.3 133.3 6.9 -1.1 33.8 249 264 A Q S S+ 0 0 57 -2,-0.3 2,-0.3 -4,-0.1 -1,-0.1 0.716 77.7 22.3 -81.4 -19.1 3.2 -0.7 33.5 250 265 A T S > S- 0 0 58 1,-0.1 4,-1.7 -69,-0.1 5,-0.1 -0.945 77.4-117.3-139.6 158.1 3.5 3.1 33.1 251 266 A A H > S+ 0 0 2 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.857 117.1 59.1 -62.9 -31.9 6.1 5.6 32.0 252 267 A A H > S+ 0 0 43 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.885 102.9 50.7 -63.2 -39.5 5.9 7.0 35.6 253 268 A E H > S+ 0 0 84 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.904 110.6 49.7 -65.3 -42.4 6.9 3.6 37.1 254 269 A M H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.949 110.8 50.1 -60.3 -47.1 9.9 3.4 34.7 255 270 A R H X S+ 0 0 75 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.904 104.9 57.3 -56.6 -46.1 10.9 7.0 35.7 256 271 A A H X S+ 0 0 35 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.905 109.2 45.4 -56.0 -40.6 10.7 6.1 39.4 257 272 A D H X S+ 0 0 1 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.895 111.3 52.1 -70.9 -38.0 13.2 3.3 38.9 258 273 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.908 108.8 51.6 -59.6 -41.8 15.5 5.5 36.8 259 274 A V H X S+ 0 0 47 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.908 108.2 51.9 -64.0 -42.3 15.4 8.1 39.6 260 275 A R H <>S+ 0 0 60 -4,-2.1 5,-3.0 -5,-0.2 3,-0.3 0.954 111.7 45.7 -55.1 -51.8 16.3 5.4 42.2 261 276 A V H ><5S+ 0 0 20 -4,-2.3 3,-1.5 1,-0.2 -2,-0.2 0.900 109.3 54.9 -63.4 -39.6 19.3 4.3 40.1 262 277 A H H 3<5S+ 0 0 83 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.866 111.9 45.5 -58.3 -35.2 20.4 7.9 39.6 263 278 A N T 3<5S- 0 0 98 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.348 119.1-110.2 -91.4 6.2 20.4 8.4 43.4 264 279 A G T < 5S+ 0 0 67 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.731 74.5 135.8 70.8 23.3 22.2 5.1 44.0 265 280 A E < - 0 0 96 -5,-3.0 -1,-0.3 -6,-0.2 -2,-0.1 -0.729 64.7 -95.0 -97.3 153.3 19.2 3.5 45.6 266 281 A P - 0 0 101 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.457 40.7-127.7 -67.8 135.5 18.1 -0.1 44.7 267 282 A P - 0 0 18 0, 0.0 -10,-0.1 0, 0.0 4,-0.1 -0.353 8.8-128.3 -75.3 164.2 15.6 -0.3 41.9 268 283 A E S S+ 0 0 144 -2,-0.1 3,-0.1 2,-0.1 -11,-0.0 0.705 76.7 108.6 -81.5 -19.2 12.4 -2.3 42.3 269 284 A A S S- 0 0 7 1,-0.1 -34,-0.1 -38,-0.1 -35,-0.1 -0.177 86.2 -88.1 -58.5 145.5 13.0 -4.2 39.0 270 285 A P - 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -33,-0.1 -0.294 50.4-103.1 -55.6 138.2 14.0 -7.9 39.4 271 286 A K - 0 0 172 -3,-0.1 2,-0.4 -4,-0.1 -40,-0.1 -0.298 30.4-150.6 -62.3 145.7 17.7 -8.4 39.9 272 287 A V - 0 0 35 -42,-0.3 2,-0.4 -3,-0.1 -38,-0.1 -0.989 7.6-155.9-121.4 124.9 19.6 -9.7 36.9 273 288 A L + 0 0 157 -2,-0.4 2,-0.3 -40,-0.1 -2,-0.0 -0.871 14.1 177.3-105.2 135.8 22.7 -11.9 37.4 274 289 A T 0 0 80 -2,-0.4 -44,-0.0 -52,-0.0 -2,-0.0 -0.827 360.0 360.0-126.7 166.3 25.5 -12.2 34.9 275 290 A D 0 0 153 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.844 360.0 360.0-138.5 360.0 28.9 -14.0 34.8