==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 28-JUN-12 3VUI . COMPND 2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 8; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.NAKANIWA,T.KINOSHITA,T.INOUE . 365 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16837.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 224 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 21 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 5 0 1 0 0 1 1 1 0 0 0 2 1 0 0 1 0 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 . 1 1 1 1 0 3 1 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 . 1 0 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 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 7 A D 0 0 205 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -68.1 45.3 -65.4 55.3 2 8 A N - 0 0 91 1,-0.1 16,-0.1 2,-0.0 0, 0.0 0.099 360.0-109.8 -78.5 176.8 41.9 -65.1 53.5 3 9 A N S S+ 0 0 114 85,-0.1 15,-2.0 14,-0.1 2,-0.1 0.853 94.8 43.5 -73.9 -42.9 40.7 -63.6 50.1 4 10 A F E -A 17 0A 31 13,-0.2 2,-0.2 84,-0.1 13,-0.2 -0.321 63.4-178.2 -94.3 179.0 38.6 -60.7 51.4 5 11 A Y E -A 16 0A 68 11,-0.7 11,-0.7 -2,-0.1 2,-0.4 -0.867 18.9-107.0-160.1-168.4 39.3 -58.1 54.1 6 12 A S E +A 15 0A 67 -2,-0.2 2,-0.4 9,-0.2 9,-0.2 -0.990 21.6 174.3-146.2 134.6 37.6 -55.1 55.8 7 13 A V E -A 14 0A 48 7,-2.0 7,-2.8 -2,-0.4 2,-0.5 -0.995 26.5-133.7-136.8 136.1 37.7 -51.3 56.1 8 14 A E E -A 13 0A 123 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.717 17.9-174.0 -77.8 123.6 35.5 -49.0 57.9 9 15 A I E > -A 12 0A 27 3,-4.0 3,-2.3 -2,-0.5 2,-0.1 -0.915 67.9 -59.8-118.0 101.4 34.6 -46.0 55.7 10 16 A G T 3 S- 0 0 69 -2,-0.5 -1,-0.1 1,-0.3 0, 0.0 -0.429 119.2 -20.4 57.0-124.9 32.7 -43.8 58.1 11 17 A D T 3 S+ 0 0 174 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.180 123.0 94.3 -95.1 15.1 29.8 -46.0 59.3 12 18 A S E < -A 9 0A 39 -3,-2.3 -3,-4.0 2,-0.0 2,-0.6 -0.912 63.8-146.2-114.1 140.4 30.0 -48.3 56.3 13 19 A T E -A 8 0A 47 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.918 7.5-163.0-103.3 118.9 31.9 -51.5 56.1 14 20 A F E -A 7 0A 0 -7,-2.8 -7,-2.0 -2,-0.6 2,-0.6 -0.923 5.4-174.4 -98.9 117.9 33.6 -52.5 52.8 15 21 A T E +A 6 0A 28 -2,-0.6 2,-0.3 -9,-0.2 -9,-0.2 -0.940 28.6 148.4-108.5 109.2 34.5 -56.1 52.7 16 22 A V E -A 5 0A 0 -11,-0.7 -11,-0.7 -2,-0.6 -2,-0.0 -0.930 51.0 -69.7-146.1 163.1 36.4 -56.7 49.4 17 23 A L E > -A 4 0A 40 -2,-0.3 3,-1.5 -13,-0.2 -13,-0.2 -0.192 46.7-119.1 -54.2 138.7 39.1 -58.5 47.6 18 24 A K T 3 S+ 0 0 96 -15,-2.0 -1,-0.2 1,-0.3 22,-0.1 0.548 109.0 73.3 -55.5 -10.1 42.6 -57.8 48.8 19 25 A R T 3 S+ 0 0 51 20,-0.1 21,-3.3 21,-0.1 2,-0.4 0.880 84.5 74.1 -76.1 -36.1 43.4 -56.5 45.3 20 26 A Y E < S+B 39 0B 1 -3,-1.5 2,-0.3 19,-0.2 19,-0.2 -0.623 70.1 164.3 -78.3 127.1 41.3 -53.4 46.0 21 27 A Q E +B 38 0B 74 17,-2.1 17,-3.1 -2,-0.4 -2,-0.0 -0.953 42.2 32.5-148.6 158.1 43.1 -51.1 48.3 22 28 A N E S- 0 0 99 -2,-0.3 -1,-0.2 15,-0.2 14,-0.1 0.886 72.3-162.4 57.8 43.7 43.1 -47.5 49.6 23 29 A L E - 0 0 18 -3,-0.1 14,-0.2 14,-0.1 -1,-0.1 -0.333 11.8-177.4 -63.7 145.2 39.3 -47.1 49.4 24 30 A K E -B 36 0B 128 12,-1.8 12,-2.0 -15,-0.1 2,-0.2 -0.962 30.3-112.7-139.6 135.1 37.9 -43.5 49.5 25 31 A P E +B 35 0B 82 0, 0.0 10,-0.2 0, 0.0 -15,-0.0 -0.597 40.8 163.1 -76.8 146.6 34.1 -42.6 49.5 26 32 A I E - 0 0 90 8,-2.2 2,-0.3 1,-0.3 9,-0.2 0.593 48.1 -57.1-135.2 -26.8 32.9 -40.8 46.3 27 33 A G E -B 34 0B 37 7,-1.1 7,-1.4 2,-0.0 -1,-0.3 -0.962 48.8 -86.4 174.4-160.5 29.2 -40.9 45.8 28 34 A S E -B 33 0B 97 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.972 12.7-152.8-141.7 159.2 26.0 -42.8 45.6 29 35 A G - 0 0 18 3,-1.9 3,-0.1 -2,-0.3 5,-0.0 -0.484 55.4 -84.6-104.7-172.4 23.7 -44.7 43.1 30 36 A A S S+ 0 0 68 -2,-0.2 2,-0.3 1,-0.2 -1,-0.0 0.985 130.7 19.0 -54.1 -55.6 20.0 -45.2 43.5 31 37 A Q S S+ 0 0 20 -3,-0.1 -2,-0.2 29,-0.1 -1,-0.2 -0.815 116.7 41.6 -99.2 149.0 21.2 -48.1 45.6 32 38 A G - 0 0 20 -2,-0.3 -3,-1.9 -4,-0.1 2,-0.3 0.496 60.9-121.5 99.3 130.1 24.8 -48.1 46.9 33 39 A I E -BC 28 50B 53 17,-0.7 17,-1.9 -5,-0.2 2,-0.4 -0.725 40.6-147.9 -85.3 157.5 27.6 -46.1 48.4 34 40 A V E -BC 27 49B 17 -7,-1.4 -8,-2.2 -2,-0.3 -7,-1.1 -0.998 11.4-160.3-134.0 131.4 30.6 -46.2 46.1 35 41 A C E -BC 25 48B 0 13,-2.7 13,-3.6 -2,-0.4 2,-0.3 -0.867 17.4-132.7-106.0 144.4 34.3 -46.1 46.8 36 42 A A E +BC 24 47B 19 -12,-2.0 -12,-1.8 -2,-0.4 2,-0.3 -0.672 39.6 175.3 -76.5 151.0 37.2 -45.3 44.6 37 43 A A E - C 0 46B 3 9,-1.9 9,-2.8 -2,-0.3 2,-0.4 -0.981 35.0-114.5-155.0 151.3 39.9 -47.9 45.0 38 44 A Y E -BC 21 45B 83 -17,-3.1 -17,-2.1 -2,-0.3 2,-0.8 -0.820 20.3-149.7 -84.3 131.2 43.3 -49.1 43.7 39 45 A D E >> -BC 20 44B 0 5,-1.9 4,-1.3 -2,-0.4 5,-1.0 -0.910 11.5-166.3 -98.5 102.2 43.2 -52.5 41.9 40 46 A A T 45S+ 0 0 33 -21,-3.3 -1,-0.2 -2,-0.8 -20,-0.1 0.838 82.7 50.6 -64.4 -32.9 46.8 -53.5 42.8 41 47 A I T 45S+ 0 0 110 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 1.000 119.4 31.2 -64.7 -75.0 46.6 -56.3 40.2 42 48 A L T 45S- 0 0 92 2,-0.1 -1,-0.2 1,-0.1 -2,-0.2 0.521 103.1-135.4 -61.4 -6.1 45.4 -54.4 37.2 43 49 A E T <5 + 0 0 143 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.852 64.2 108.3 50.5 43.8 47.3 -51.3 38.6 44 50 A R E S- 0 0 119 -2,-0.4 3,-2.1 43,-0.2 -1,-0.2 0.751 73.5-178.6 18.9 60.4 21.6 -56.9 51.5 54 60 A P T 3 + 0 0 3 0, 0.0 3,-0.5 0, 0.0 10,-0.2 0.614 70.0 71.1 -63.4 -16.5 19.5 -55.9 48.4 55 61 A F T 3 S+ 0 0 13 41,-0.3 290,-0.3 1,-0.2 289,-0.1 0.426 70.7 98.0 -76.3 1.8 17.1 -58.8 48.8 56 62 A Q S < S+ 0 0 94 -3,-2.1 2,-0.3 -4,-0.2 -1,-0.2 0.280 93.0 10.0 -72.2 9.6 15.7 -57.0 51.8 57 63 A N S > S- 0 0 64 -3,-0.5 4,-2.1 1,-0.2 5,-0.3 -0.940 75.6-106.2 177.8 145.9 12.9 -55.6 49.8 58 64 A Q H >> S+ 0 0 63 -2,-0.3 4,-3.0 2,-0.2 3,-0.6 0.992 118.7 47.1 -45.8 -77.2 11.0 -55.7 46.4 59 65 A T H 3> S+ 0 0 49 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.857 113.5 45.2 -21.4 -79.9 12.5 -52.4 45.3 60 66 A H H 3> S+ 0 0 64 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.793 116.7 45.4 -51.3 -39.4 16.1 -53.1 46.3 61 67 A A H X S+ 0 0 9 -4,-3.7 4,-1.9 1,-0.2 3,-1.2 0.987 116.2 45.5 -64.7 -59.4 22.0 -57.9 34.5 70 76 A L H 3X S+ 0 0 3 -4,-3.3 4,-2.5 1,-0.3 -1,-0.2 0.830 109.1 55.6 -55.9 -40.9 22.4 -54.7 32.5 71 77 A M H 3< S+ 0 0 5 -4,-2.2 11,-0.4 -5,-0.4 -1,-0.3 0.784 112.2 44.3 -62.4 -29.1 26.0 -54.1 33.6 72 78 A K H << S+ 0 0 126 -3,-1.2 -2,-0.2 -4,-1.1 -1,-0.2 0.861 119.6 39.8 -76.2 -37.7 26.9 -57.6 32.3 73 79 A V H < S+ 0 0 33 -4,-1.9 255,-0.5 -5,-0.2 -2,-0.2 0.853 94.6 90.1 -88.1 -34.6 25.1 -57.4 29.1 74 80 A V < + 0 0 16 -4,-2.5 2,-0.2 -5,-0.2 8,-0.2 -0.272 45.7 173.8 -72.3 142.1 25.8 -53.8 28.0 75 81 A N + 0 0 130 6,-0.1 2,-0.3 60,-0.0 5,-0.1 -0.773 23.1 116.5-156.7 109.4 28.8 -53.1 25.9 76 82 A H > - 0 0 21 3,-0.3 3,-1.2 -2,-0.2 245,-0.1 -0.940 65.1-116.3-169.0 146.1 29.5 -49.7 24.4 77 83 A K T 3 S+ 0 0 122 -2,-0.3 82,-0.1 1,-0.2 4,-0.1 0.541 114.9 53.5 -73.9 -6.3 32.2 -47.1 24.8 78 84 A N T 3 S+ 0 0 5 243,-0.1 83,-2.5 82,-0.1 2,-0.4 0.398 94.0 79.8-108.9 -0.3 29.7 -44.6 26.2 79 85 A I B < S-f 161 0C 3 -3,-1.2 -3,-0.3 81,-0.3 83,-0.2 -0.889 94.9-103.8 -97.7 141.4 28.4 -46.9 28.9 80 86 A I - 0 0 5 81,-2.0 2,-0.3 -2,-0.4 -2,-0.1 -0.365 47.4-109.3 -63.5 138.2 30.5 -47.3 32.1 81 87 A G - 0 0 15 -4,-0.1 22,-1.5 1,-0.1 2,-0.1 -0.559 13.5-130.8 -88.1 133.1 32.4 -50.6 32.1 82 88 A L E +E 102 0B 50 -11,-0.4 20,-0.2 -2,-0.3 3,-0.1 -0.447 31.8 162.9 -62.4 144.3 31.9 -53.7 34.1 83 89 A L E - 0 0 53 18,-1.8 2,-0.3 1,-0.4 19,-0.2 0.484 58.1 -18.1-136.8 -33.7 35.2 -55.0 35.7 84 90 A N E -E 101 0B 36 17,-1.4 17,-2.6 2,-0.0 -1,-0.4 -0.963 45.5-162.0-176.9 149.6 34.3 -57.3 38.4 85 91 A V E +E 100 0B 2 -2,-0.3 2,-0.3 270,-0.3 15,-0.2 -0.970 22.2 145.6-145.1 159.0 31.6 -58.6 40.8 86 92 A F E -E 99 0B 1 13,-1.6 13,-2.2 -2,-0.3 267,-0.1 -0.979 33.9-138.1-171.8 162.1 31.7 -60.6 44.0 87 93 A T - 0 0 2 -2,-0.3 11,-0.1 11,-0.2 -71,-0.1 -0.975 14.2-147.7-128.9 148.0 30.3 -61.3 47.4 88 94 A P S S+ 0 0 19 0, 0.0 -84,-0.1 0, 0.0 -85,-0.1 0.679 73.1 97.7 -88.0 -15.6 32.5 -62.0 50.3 89 95 A Q S S- 0 0 30 8,-0.3 -2,-0.2 1,-0.1 6,-0.1 -0.359 71.9-139.2 -66.2 149.9 30.0 -64.4 51.8 90 96 A K + 0 0 153 1,-0.1 2,-0.3 -2,-0.0 -1,-0.1 0.329 69.7 13.6 -98.1 9.6 30.5 -68.1 51.1 91 97 A S S > S- 0 0 38 1,-0.1 4,-2.9 0, 0.0 -1,-0.1 -0.975 77.9 -95.1-173.4 157.5 26.9 -69.3 50.4 92 98 A L T 4 S+ 0 0 72 -2,-0.3 -1,-0.1 1,-0.2 257,-0.1 0.749 126.2 48.2 -50.3 -24.6 23.3 -68.6 49.7 93 99 A E T 4 S+ 0 0 165 1,-0.1 -1,-0.2 -3,-0.0 -4,-0.0 0.920 115.9 40.1 -82.7 -47.1 22.7 -68.9 53.5 94 100 A E T 4 S+ 0 0 96 2,-0.0 -2,-0.2 0, 0.0 -1,-0.1 0.801 94.1 121.0 -60.8 -32.3 25.6 -66.6 54.5 95 101 A F < + 0 0 2 -4,-2.9 3,-0.1 1,-0.1 254,-0.0 0.019 12.8 126.6 -54.8 134.5 24.9 -64.2 51.7 96 102 A Q + 0 0 81 1,-0.2 2,-0.4 -45,-0.0 -41,-0.3 0.415 55.1 61.0-144.2 -38.1 24.0 -60.5 52.2 97 103 A D - 0 0 11 -44,-0.2 2,-0.4 -45,-0.2 -8,-0.3 -0.806 50.4-161.1-108.0 134.2 26.2 -58.1 50.2 98 104 A V E -D 51 0B 0 -47,-2.5 -47,-3.3 -2,-0.4 2,-0.4 -0.892 8.8-165.1-102.4 141.1 26.9 -57.5 46.5 99 105 A Y E -DE 50 86B 0 -13,-2.2 -13,-1.6 -2,-0.4 2,-0.5 -0.988 1.7-167.5-123.5 134.9 29.9 -55.6 45.2 100 106 A I E -DE 49 85B 0 -51,-1.7 -51,-2.5 -2,-0.4 2,-0.5 -0.967 6.7-156.2-121.8 123.3 30.4 -54.2 41.7 101 107 A V E +DE 48 84B 0 -17,-2.6 -18,-1.8 -2,-0.5 -17,-1.4 -0.872 22.0 168.4-100.0 127.0 33.7 -53.0 40.3 102 108 A M E -DE 47 82B 17 -55,-2.9 -55,-2.9 -2,-0.5 -20,-0.2 -0.825 40.7 -83.9-129.5 165.3 33.5 -50.5 37.4 103 109 A E E -D 46 0B 46 -22,-1.5 2,-0.5 -2,-0.3 -57,-0.2 -0.387 42.0-131.6 -66.8 150.9 35.9 -48.1 35.6 104 110 A L - 0 0 58 -59,-0.5 -59,-0.1 -2,-0.1 -1,-0.1 -0.932 19.6-163.8-108.3 122.1 36.5 -44.8 37.2 105 111 A M - 0 0 21 -2,-0.5 49,-0.2 49,-0.1 3,-0.1 -0.095 31.2-105.2 -88.3-166.7 36.2 -41.7 35.1 106 112 A D S S- 0 0 87 47,-2.5 2,-0.3 1,-0.4 48,-0.2 0.757 84.7 -17.6 -95.6 -29.5 37.6 -38.2 36.1 107 113 A A E -G 153 0C 22 46,-1.6 46,-3.2 3,-0.0 -1,-0.4 -0.961 59.8-114.9-167.5 157.1 34.4 -36.3 37.0 108 114 A N E -G 152 0C 51 -2,-0.3 3,-0.4 44,-0.3 44,-0.3 -0.531 49.9 -93.1 -92.7 175.0 30.7 -36.3 36.5 109 115 A L S >> S+ 0 0 0 42,-2.1 4,-2.2 39,-1.8 3,-1.7 0.630 102.3 99.1 -64.5 -11.4 29.1 -33.5 34.5 110 116 A S T 34 S+ 0 0 64 38,-0.3 -1,-0.2 1,-0.3 39,-0.1 0.482 92.1 39.6 -19.1 -45.3 28.5 -31.4 37.7 111 117 A Q T 3> S+ 0 0 78 -3,-0.4 4,-0.6 2,-0.2 -1,-0.3 0.071 102.5 58.0 162.6 -67.5 31.3 -29.8 36.8 112 118 A V T X4 S+ 0 0 1 -3,-1.7 3,-0.6 -4,-0.2 5,-0.2 0.821 94.9 73.6 -73.0 -39.0 31.5 -29.2 33.2 113 119 A I T 3< S+ 0 0 5 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.1 0.781 97.8 48.8 -47.6 -28.5 28.2 -27.4 33.4 114 120 A Q T 34 S+ 0 0 135 2,-0.1 -1,-0.3 -3,-0.1 -2,-0.2 0.875 98.0 75.2 -83.4 -38.4 30.1 -24.6 35.1 115 121 A M S << S- 0 0 54 -4,-0.6 2,-0.8 -3,-0.6 98,-0.1 -0.128 90.1-110.2 -69.8 169.9 33.0 -24.2 32.6 116 122 A E - 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0 0 116 -2,-0.4 4,-4.8 -55,-0.3 5,-0.2 -0.224 34.4-113.6 -49.0 144.5 -6.0 -38.4 33.7 246 254 A P H > S+ 0 0 90 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.837 111.9 53.1 -68.1 -39.3 -8.9 -36.4 35.0 247 255 A T H > S+ 0 0 125 2,-0.2 4,-1.1 1,-0.2 -3,-0.0 0.952 121.8 33.6 -56.6 -49.5 -7.8 -35.8 38.6 248 256 A V H > S+ 0 0 42 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.917 111.9 63.2 -75.5 -44.1 -4.5 -34.4 37.3 249 257 A R H X S+ 0 0 58 -4,-4.8 4,-2.3 1,-0.2 5,-0.3 0.881 100.7 54.5 -42.2 -46.3 -6.2 -32.9 34.2 250 258 A T H X S+ 0 0 81 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.949 108.1 46.4 -59.5 -51.7 -8.2 -30.6 36.5 251 259 A Y H X S+ 0 0 89 -4,-1.1 4,-0.5 2,-0.2 -1,-0.2 0.917 114.3 49.3 -52.4 -45.2 -5.2 -29.2 38.3 252 260 A V H >< S+ 0 0 5 -4,-2.2 3,-2.6 1,-0.3 -2,-0.2 0.966 109.3 47.7 -66.8 -60.4 -3.3 -28.6 35.1 253 261 A E H 3< S+ 0 0 79 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.724 108.4 63.0 -46.4 -26.3 -6.1 -26.8 33.2 254 262 A N H 3< S+ 0 0 123 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.652 81.6 102.2 -77.4 -18.0 -6.4 -24.8 36.5 255 263 A R S << S- 0 0 60 -3,-2.6 3,-0.1 -4,-0.5 2,-0.0 -0.254 90.0 -88.7 -63.0 155.0 -3.0 -23.3 36.3 256 264 A P - 0 0 70 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.422 54.9-108.8 -52.8 136.3 -2.4 -19.8 35.1 257 265 A K - 0 0 133 -3,-0.1 2,-0.4 -22,-0.1 -23,-0.0 -0.346 35.2-159.1 -67.4 150.0 -2.0 -19.9 31.3 258 266 A Y - 0 0 83 1,-0.1 -23,-2.0 -22,-0.1 -26,-0.1 -0.995 24.4-163.4-139.7 133.2 1.4 -19.3 29.9 259 267 A A - 0 0 104 -2,-0.4 -1,-0.1 -25,-0.2 -27,-0.1 0.928 42.6-147.8 -72.8 -44.5 2.6 -18.2 26.4 260 268 A G - 0 0 25 -29,-0.2 -27,-0.2 -26,-0.1 -28,-0.2 0.370 16.4 -82.7 81.5 143.3 6.1 -19.4 27.1 261 269 A Y - 0 0 149 -29,-1.2 2,-0.1 -30,-0.3 -3,-0.0 -0.311 40.7-110.0 -73.1 154.8 9.3 -17.9 25.8 262 270 A S > - 0 0 44 1,-0.1 4,-3.2 -2,-0.0 5,-0.2 -0.390 30.6-112.7 -72.7 163.3 10.9 -18.6 22.4 263 271 A F H > S+ 0 0 38 2,-0.2 4,-2.7 1,-0.2 -1,-0.1 0.863 120.5 59.6 -72.4 -29.9 14.1 -20.6 22.4 264 272 A E H 4 S+ 0 0 116 2,-0.2 -1,-0.2 1,-0.2 5,-0.1 0.931 113.8 38.7 -57.4 -40.3 15.9 -17.6 21.1 265 273 A K H 4 S+ 0 0 160 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.846 116.2 49.9 -80.7 -33.1 14.7 -15.9 24.4 266 274 A L H < S+ 0 0 7 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.870 130.0 21.8 -63.2 -36.4 15.2 -19.0 26.5 267 275 A F S < S- 0 0 1 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 -0.627 83.0-172.5-138.4 66.3 18.7 -19.3 25.1 268 276 A P > - 0 0 46 0, 0.0 3,-1.2 0, 0.0 4,-0.4 -0.128 38.7-108.0 -58.8 161.0 20.0 -16.1 23.7 269 277 A D G > S+ 0 0 97 1,-0.2 3,-2.5 2,-0.2 -5,-0.0 0.903 112.9 74.6 -51.3 -45.8 23.4 -15.8 21.7 270 278 A V G 3 S+ 0 0 133 1,-0.3 -1,-0.2 0, 0.0 -3,-0.0 0.838 96.7 51.8 -33.9 -38.1 25.0 -14.0 24.8 271 279 A L G < S+ 0 0 73 -3,-1.2 -1,-0.3 2,-0.0 -2,-0.2 0.705 98.4 76.0 -83.1 -20.4 25.0 -17.4 26.3 272 280 A F S < S- 0 0 18 -3,-2.5 3,-0.1 -4,-0.4 -154,-0.1 -0.502 81.5-109.5 -91.3 156.9 26.7 -19.4 23.6 273 281 A P - 0 0 38 0, 0.0 10,-0.2 0, 0.0 -1,-0.1 -0.235 56.2 -66.1 -71.6 172.7 30.4 -19.5 22.6 274 282 A A - 0 0 89 1,-0.1 -155,-0.4 8,-0.1 2,-0.2 -0.169 69.1 -96.7 -40.6 149.5 31.8 -17.9 19.4 275 283 A D - 0 0 82 1,-0.1 7,-0.2 -3,-0.1 -1,-0.1 -0.609 49.4-110.1 -77.1 149.0 30.3 -19.9 16.5 276 284 A S - 0 0 31 5,-1.6 -1,-0.1 -2,-0.2 -158,-0.0 0.005 31.1 -84.4 -80.6-179.8 32.7 -22.6 15.2 277 285 A E S S+ 0 0 171 0, 0.0 2,-0.1 0, 0.0 -2,-0.1 0.949 102.3 25.1 -47.3 -75.3 34.8 -23.1 12.0 278 286 A H S > S- 0 0 145 4,-0.0 3,-0.6 0, 0.0 -2,-0.2 -0.318 94.0 -75.2-105.1-166.5 32.2 -24.7 9.8 279 287 A N T 3 S+ 0 0 120 1,-0.2 -3,-0.1 -2,-0.1 0, 0.0 0.710 103.3 44.2 -67.8 -56.8 28.6 -24.8 9.3 280 288 A K T 3 S+ 0 0 85 1,-0.2 2,-2.5 31,-0.1 -1,-0.2 0.725 88.8 83.4 -71.4 -23.4 26.4 -26.9 11.6 281 289 A L < + 0 0 6 -3,-0.6 -5,-1.6 4,-0.1 2,-0.4 -0.424 66.6 138.6 -77.9 71.7 28.0 -26.0 15.0 282 290 A K >> - 0 0 61 -2,-2.5 4,-2.0 -7,-0.2 3,-0.8 -0.915 64.8-125.1-116.2 139.9 25.9 -22.8 15.3 283 291 A A H 3> S+ 0 0 1 -2,-0.4 4,-2.2 1,-0.3 -1,-0.1 0.872 115.7 52.7 -46.6 -40.3 24.1 -21.4 18.4 284 292 A S H 3> S+ 0 0 52 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.819 105.1 52.8 -70.5 -30.6 21.0 -21.4 16.3 285 293 A Q H <> S+ 0 0 51 -3,-0.8 4,-2.1 2,-0.2 27,-0.3 0.853 107.7 52.9 -70.0 -33.9 21.4 -25.1 15.4 286 294 A A H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.948 108.7 50.2 -63.5 -51.8 21.7 -25.8 19.1 287 295 A R H X S+ 0 0 19 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.914 107.0 53.8 -46.5 -51.9 18.5 -24.0 19.6 288 296 A D H X S+ 0 0 61 -4,-2.3 4,-0.8 1,-0.2 -2,-0.2 0.942 113.4 42.4 -55.5 -48.1 16.7 -25.9 16.9 289 297 A L H >X S+ 0 0 1 -4,-2.1 4,-1.3 2,-0.2 3,-1.3 0.919 112.0 54.2 -60.5 -48.6 17.8 -29.2 18.6 290 298 A L H >X S+ 0 0 0 -4,-3.2 4,-2.5 1,-0.3 3,-0.7 0.911 106.9 53.4 -50.6 -45.8 16.9 -27.8 22.1 291 299 A S H 3< S+ 0 0 34 -4,-2.9 -1,-0.3 1,-0.2 -2,-0.2 0.636 107.7 49.7 -68.1 -20.4 13.5 -27.0 20.7 292 300 A K H << S+ 0 0 83 -3,-1.3 10,-2.2 -4,-0.8 -1,-0.2 0.614 116.6 39.7 -94.4 -14.8 12.9 -30.6 19.5 293 301 A M H << S+ 0 0 1 -4,-1.3 2,-2.0 -3,-0.7 -2,-0.2 0.890 107.0 61.3 -91.9 -52.3 13.9 -32.3 22.7 294 302 A L S < S+ 0 0 4 -4,-2.5 2,-0.4 -5,-0.2 -1,-0.2 -0.462 73.9 131.1 -75.7 68.2 12.3 -29.9 25.3 295 303 A V - 0 0 33 -2,-2.0 -91,-0.1 -3,-0.2 6,-0.1 -0.987 54.5-143.9-125.8 129.6 8.8 -30.5 24.1 296 304 A I S S+ 0 0 13 -2,-0.4 2,-0.9 1,-0.1 -109,-0.3 0.876 84.2 71.8 -65.1 -39.2 6.1 -31.3 26.7 297 305 A D > - 0 0 14 1,-0.2 3,-2.8 3,-0.1 -1,-0.1 -0.678 69.4-156.3 -91.4 108.4 4.2 -33.7 24.5 298 306 A A G > S+ 0 0 28 -2,-0.9 3,-1.5 1,-0.3 -1,-0.2 0.792 91.9 61.7 -53.3 -31.1 6.1 -36.9 24.1 299 307 A S G 3 S+ 0 0 83 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.669 107.8 43.5 -76.3 -14.2 4.3 -37.7 20.9 300 308 A K G < S+ 0 0 115 -3,-2.8 2,-0.4 2,-0.1 -1,-0.3 0.074 95.7 109.2-107.5 22.2 5.7 -34.6 19.3 301 309 A R S < S- 0 0 15 -3,-1.5 -8,-0.2 -4,-0.1 -104,-0.1 -0.817 72.4-112.0-106.4 141.5 9.2 -35.1 20.8 302 310 A I - 0 0 18 -10,-2.2 2,-0.1 -2,-0.4 -7,-0.1 -0.283 29.9-132.3 -65.7 146.2 12.3 -36.1 18.8 303 311 A S > - 0 0 35 1,-0.1 4,-2.1 -103,-0.0 5,-0.1 -0.431 27.0-100.4 -89.0 171.1 13.9 -39.6 19.3 304 312 A V H > S+ 0 0 4 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.915 124.5 50.6 -51.7 -49.6 17.6 -40.6 19.8 305 313 A D H > S+ 0 0 76 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.862 113.1 47.0 -65.4 -34.7 18.0 -41.6 16.2 306 314 A E H > S+ 0 0 101 2,-0.2 4,-1.2 1,-0.2 -1,-0.3 0.869 110.2 52.7 -69.1 -34.1 16.5 -38.3 15.2 307 315 A A H < S+ 0 0 0 -4,-2.1 6,-0.3 1,-0.2 -2,-0.2 0.861 108.3 49.5 -74.1 -30.4 18.7 -36.5 17.6 308 316 A L H < S+ 0 0 1 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.845 110.2 52.5 -73.4 -33.7 21.8 -38.2 16.1 309 317 A Q H < S+ 0 0 100 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.741 83.5 113.9 -69.6 -24.2 20.6 -37.2 12.7 310 318 A H S >X S- 0 0 8 -4,-1.2 4,-1.9 1,-0.1 3,-1.6 -0.188 77.7-122.7 -60.1 137.6 20.2 -33.6 13.8 311 319 A P H 3> S+ 0 0 46 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.795 110.4 55.5 -51.4 -32.8 22.6 -31.3 12.0 312 320 A Y H 34 S+ 0 0 0 -27,-0.3 -26,-0.1 1,-0.2 -2,-0.1 0.780 119.7 31.1 -71.4 -27.8 24.2 -30.1 15.3 313 321 A I H X4 S+ 0 0 0 -3,-1.6 3,-1.0 -6,-0.3 -1,-0.2 0.565 106.5 68.3 -99.7 -18.7 25.0 -33.7 16.4 314 322 A N H >< S+ 0 0 44 -4,-1.9 3,-3.4 1,-0.3 -2,-0.1 0.700 71.0 88.0 -91.5 -11.2 25.6 -35.6 13.2 315 323 A V T 3< S+ 0 0 26 -4,-0.6 -1,-0.3 1,-0.3 -2,-0.1 0.595 100.9 38.8 -55.6 -11.5 28.9 -33.8 12.3 316 324 A W T < S+ 0 0 8 -3,-1.0 -1,-0.3 -8,-0.2 -2,-0.2 0.238 87.4 144.9-112.6 4.5 30.4 -36.6 14.5 317 325 A Y < + 0 0 61 -3,-3.4 -3,-0.1 -9,-0.1 -8,-0.0 -0.218 18.6 169.9 -62.7 134.3 28.1 -39.2 13.3 318 326 A D >> - 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