==== 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 3VUG . COMPND 2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 8; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.NAKANIWA,T.KINOSHITA,T.INOUE . 366 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16898.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 62.6 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 . 43 11.7 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 . 25 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 27.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 4 0 1 0 0 1 0 1 1 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 2 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 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 -0.8 -44.9 66.2 54.2 2 8 A N - 0 0 106 1,-0.1 16,-0.1 16,-0.0 0, 0.0 -0.138 360.0-128.5 -53.7 144.6 -41.3 65.3 53.5 3 9 A N S S+ 0 0 121 85,-0.1 15,-1.6 14,-0.1 -1,-0.1 0.724 87.5 46.3 -69.9 -25.4 -40.7 63.9 50.0 4 10 A F E -A 17 0A 26 13,-0.2 2,-0.3 84,-0.1 13,-0.2 -0.363 63.2-169.2-103.2-175.5 -38.9 60.8 51.2 5 11 A Y E -A 16 0A 60 11,-0.7 11,-2.1 -2,-0.1 2,-0.3 -0.926 18.0-118.7-169.8 162.0 -39.5 58.2 53.9 6 12 A S E -A 15 0A 65 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.810 20.1-179.5-118.4 150.1 -37.5 55.4 55.5 7 13 A V E -A 14 0A 39 7,-2.0 7,-2.7 -2,-0.3 2,-0.5 -0.989 25.2-128.4-144.8 139.5 -37.9 51.6 55.8 8 14 A E E -A 13 0A 120 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.786 18.7-175.7 -89.2 123.0 -35.7 49.1 57.6 9 15 A I E > S-A 12 0A 39 3,-3.6 3,-0.5 -2,-0.5 2,-0.5 -0.903 73.1 -52.9-115.8 99.2 -34.6 46.1 55.5 10 16 A G T 3 S- 0 0 68 -2,-0.6 -2,-0.0 1,-0.2 0, 0.0 -0.627 120.8 -27.6 69.9-121.5 -32.7 44.0 58.1 11 17 A D T 3 S+ 0 0 168 -2,-0.5 2,-0.4 -3,-0.1 -1,-0.2 -0.426 121.2 101.8-115.5 52.0 -30.3 46.5 59.4 12 18 A S E < -A 9 0A 39 -3,-0.5 -3,-3.6 2,-0.0 2,-0.5 -0.998 62.8-143.7-124.7 136.3 -30.2 48.5 56.2 13 19 A T E -A 8 0A 48 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.2 -0.850 9.9-166.8 -95.6 131.7 -32.1 51.7 55.9 14 20 A F E -A 7 0A 2 -7,-2.7 -7,-2.0 -2,-0.5 2,-0.6 -0.991 3.6-174.2-110.3 120.1 -33.8 52.6 52.6 15 21 A T E +A 6 0A 29 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.966 24.6 155.5-112.2 111.4 -34.8 56.2 52.4 16 22 A V E -A 5 0A 0 -11,-2.1 -11,-0.7 -2,-0.6 -2,-0.0 -0.905 49.8 -75.8-136.3 160.1 -36.7 56.6 49.2 17 23 A L E > -A 4 0A 40 -2,-0.3 3,-2.8 -13,-0.2 -13,-0.2 -0.330 47.5-116.9 -52.4 132.1 -39.4 58.7 47.5 18 24 A K T 3 S+ 0 0 116 -15,-1.6 22,-0.1 1,-0.3 -1,-0.1 0.775 110.5 73.8 -41.0 -37.4 -42.9 57.8 48.8 19 25 A R T 3 S+ 0 0 39 20,-0.1 21,-3.4 21,-0.1 2,-0.6 0.826 86.9 70.3 -46.6 -37.6 -43.7 56.7 45.3 20 26 A Y E < S+B 39 0B 0 -3,-2.8 2,-0.3 19,-0.2 19,-0.2 -0.770 71.2 156.9 -90.8 117.1 -41.6 53.6 45.8 21 27 A Q E +B 38 0B 70 17,-2.8 17,-3.3 -2,-0.6 -2,-0.0 -0.843 37.6 44.3-134.2 178.9 -43.1 51.1 48.2 22 28 A N E S- 0 0 118 -2,-0.3 -1,-0.2 15,-0.2 14,-0.0 0.933 72.0-162.9 54.0 53.8 -43.2 47.5 49.4 23 29 A L E - 0 0 25 -3,-0.2 14,-0.2 14,-0.1 -1,-0.1 -0.236 12.9-177.0 -67.0 160.9 -39.5 47.1 49.2 24 30 A K E -B 36 0B 144 12,-0.9 12,-2.5 -15,-0.1 2,-0.1 -0.948 29.8-111.0-162.3 127.9 -38.0 43.6 49.2 25 31 A P E +B 35 0B 87 0, 0.0 10,-0.2 0, 0.0 8,-0.0 -0.418 40.3 162.4 -67.9 144.4 -34.3 42.7 49.2 26 32 A I - 0 0 85 8,-1.7 2,-0.3 1,-0.3 9,-0.2 0.615 46.5 -65.6-134.9 -28.5 -33.0 41.1 46.0 27 33 A G - 0 0 33 7,-1.4 2,-0.4 0, 0.0 -1,-0.3 -0.985 46.4 -70.9 173.2-160.7 -29.2 41.2 45.7 28 34 A S - 0 0 97 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.990 20.8-156.9-132.4 143.9 -25.9 43.0 45.4 29 35 A G - 0 0 15 3,-1.7 3,-0.3 -2,-0.4 134,-0.0 -0.192 59.5 -76.7 -87.1-168.8 -24.1 45.0 42.8 30 36 A A S S+ 0 0 54 1,-0.4 2,-0.4 -2,-0.1 33,-0.0 0.977 133.4 13.5 -50.3 -53.5 -20.3 45.5 42.7 31 37 A Q S S+ 0 0 29 29,-0.1 -1,-0.4 32,-0.0 134,-0.1 -0.996 119.2 10.0-122.5 125.4 -21.4 47.9 45.4 32 38 A G - 0 0 22 -2,-0.4 -3,-1.7 -3,-0.3 2,-0.4 -0.188 70.0 -70.2 120.5 162.0 -24.8 48.0 46.9 33 39 A I E - C 0 50B 42 17,-0.9 17,-3.9 -5,-0.2 2,-0.2 -0.897 30.7-156.8-106.4 145.2 -28.2 46.4 47.5 34 40 A V E - C 0 49B 27 15,-0.6 -8,-1.7 -2,-0.4 -7,-1.4 -0.397 14.0-174.4 83.0 96.9 -30.4 46.3 45.2 35 41 A C E -BC 25 48B 0 13,-0.7 13,-3.8 -10,-0.2 2,-0.3 -0.973 22.3-121.8-166.2 126.7 -34.0 46.0 46.3 36 42 A A E +BC 24 47B 16 -12,-2.5 -12,-0.9 -2,-0.3 2,-0.3 -0.610 36.7 170.7 -88.0 144.1 -37.3 45.5 44.4 37 43 A A E - C 0 46B 4 9,-2.6 9,-3.6 -2,-0.3 2,-0.7 -0.972 37.6-114.4-148.7 153.5 -40.1 48.0 44.8 38 44 A Y E -BC 21 45B 82 -17,-3.3 -17,-2.8 -2,-0.3 2,-1.0 -0.879 22.5-151.0 -90.3 115.7 -43.5 49.1 43.5 39 45 A D E >> -BC 20 44B 2 5,-1.8 5,-1.3 -2,-0.7 4,-0.9 -0.816 13.6-166.1 -81.6 104.0 -43.2 52.5 41.8 40 46 A A T 45S+ 0 0 30 -21,-3.4 -1,-0.2 -2,-1.0 -20,-0.1 0.823 81.1 50.7 -70.7 -34.0 -46.8 53.5 42.6 41 47 A I T 45S+ 0 0 104 1,-0.2 -1,-0.2 -22,-0.1 -2,-0.1 1.000 117.5 36.1 -59.1 -74.4 -46.8 56.4 40.2 42 48 A L T 45S- 0 0 95 2,-0.1 -2,-0.2 1,-0.1 -1,-0.2 0.511 103.1-135.7 -56.1 -8.5 -45.5 54.4 37.2 43 49 A E T <5 + 0 0 144 -4,-0.9 2,-0.3 1,-0.1 -3,-0.2 0.900 66.3 101.3 46.2 54.9 -47.5 51.4 38.4 44 50 A R E S- 0 0 116 -2,-0.4 3,-2.7 1,-0.1 -1,-0.3 0.814 77.2-173.7 18.2 67.2 -21.8 56.9 51.4 54 60 A P T 3 S+ 0 0 1 0, 0.0 3,-0.5 0, 0.0 10,-0.2 0.625 76.8 58.8 -62.3 -24.0 -20.1 55.9 48.0 55 61 A F T 3 S+ 0 0 11 41,-0.4 290,-0.2 1,-0.2 289,-0.1 0.408 71.7 110.0 -80.6 -2.6 -17.4 58.5 48.3 56 62 A Q S < S+ 0 0 90 -3,-2.7 2,-0.3 -4,-0.2 -1,-0.2 0.626 90.5 8.5 -47.6 -16.1 -16.4 56.9 51.7 57 63 A N S > S- 0 0 56 -3,-0.5 4,-2.9 1,-0.1 5,-0.3 -0.950 80.6-103.7-170.5 141.0 -13.2 55.8 49.8 58 64 A Q H > S+ 0 0 72 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.860 117.8 47.0 -29.0 -70.5 -11.3 56.2 46.6 59 65 A T H > S+ 0 0 56 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.923 116.3 44.5 -38.9 -64.1 -12.3 52.8 45.1 60 66 A H H > S+ 0 0 46 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.892 111.2 51.6 -53.4 -55.0 -16.0 53.3 45.9 61 67 A A H X S+ 0 0 0 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.934 112.5 47.4 -49.4 -52.5 -16.2 56.9 44.8 62 68 A K H X S+ 0 0 41 -4,-2.7 4,-2.0 -5,-0.3 -2,-0.2 0.956 113.5 44.9 -57.4 -58.3 -14.7 55.9 41.5 63 69 A R H X S+ 0 0 35 -4,-2.6 4,-3.3 1,-0.2 -1,-0.2 0.928 112.6 53.9 -52.0 -49.0 -16.9 52.9 40.8 64 70 A A H X S+ 0 0 2 -4,-3.3 4,-2.8 -10,-0.2 5,-0.3 0.918 106.8 51.0 -53.0 -49.9 -20.0 54.9 41.9 65 71 A Y H X S+ 0 0 7 -4,-2.7 4,-3.6 -5,-0.2 5,-0.2 0.976 113.3 43.7 -50.6 -64.5 -19.2 57.6 39.4 66 72 A R H X>S+ 0 0 5 -4,-2.0 4,-3.8 1,-0.2 5,-0.6 0.925 111.6 54.4 -45.9 -59.5 -18.8 55.2 36.5 67 73 A E H X5S+ 0 0 4 -4,-3.3 4,-3.2 1,-0.2 -1,-0.2 0.920 116.4 37.7 -39.0 -62.3 -21.9 53.3 37.6 68 74 A L H X5S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.918 119.3 48.2 -53.3 -52.7 -23.9 56.6 37.5 69 75 A V H X5S+ 0 0 8 -4,-3.6 4,-1.9 -5,-0.3 -2,-0.2 0.915 117.5 39.3 -63.3 -49.0 -22.3 58.0 34.5 70 76 A L H X5S+ 0 0 12 -4,-3.8 4,-2.1 -5,-0.2 -1,-0.2 0.949 111.0 57.8 -65.1 -50.3 -22.6 54.9 32.4 71 77 A M H < - 0 0 21 3,-0.4 3,-1.9 -2,-0.3 245,-0.1 -0.958 61.7-119.7-163.6 142.1 -29.6 49.7 24.3 77 83 A K T 3 S+ 0 0 121 -2,-0.3 82,-0.1 1,-0.3 4,-0.1 0.647 115.2 51.1 -65.5 -13.1 -32.3 47.1 24.6 78 84 A N T 3 S+ 0 0 1 243,-0.1 83,-3.3 82,-0.1 2,-0.4 0.349 96.6 78.2-106.8 1.3 -29.7 44.7 26.0 79 85 A I B < S-f 161 0C 4 -3,-1.9 -3,-0.4 81,-0.3 83,-0.2 -0.941 95.9-103.3-105.7 135.5 -28.4 47.0 28.7 80 86 A I - 0 0 3 81,-3.0 2,-0.2 -2,-0.4 -2,-0.1 -0.368 44.5-122.8 -63.2 129.6 -30.5 47.4 31.8 81 87 A G - 0 0 24 -2,-0.1 22,-1.5 -4,-0.1 2,-0.2 -0.493 11.9-124.7 -91.9 140.4 -32.3 50.7 31.7 82 88 A L E +E 102 0B 45 -11,-0.4 20,-0.2 -8,-0.3 3,-0.1 -0.488 25.4 174.6 -82.2 148.9 -32.2 53.6 34.1 83 89 A L E - 0 0 53 18,-2.9 2,-0.2 1,-0.4 19,-0.2 0.490 60.0 -25.6-130.5 -13.2 -35.4 55.0 35.6 84 90 A N E -E 101 0B 10 17,-0.9 17,-3.1 2,-0.0 -1,-0.4 -0.681 47.6-152.4 160.4 136.5 -34.5 57.6 38.2 85 91 A V E +E 100 0B 2 270,-0.5 272,-0.3 15,-0.2 2,-0.3 -0.936 25.3 147.5-126.4 159.7 -31.7 58.6 40.5 86 92 A F E -E 99 0B 0 13,-1.9 13,-2.9 -2,-0.3 267,-0.1 -0.973 33.0-143.0-171.3 165.0 -31.8 60.5 43.8 87 93 A T - 0 0 2 -2,-0.3 11,-0.1 11,-0.2 -71,-0.1 -0.976 16.9-144.2-131.3 144.9 -30.4 61.2 47.3 88 94 A P S S+ 0 0 20 0, 0.0 -84,-0.1 0, 0.0 -85,-0.1 0.747 72.9 101.7 -81.6 -18.1 -32.6 62.0 50.2 89 95 A Q - 0 0 32 8,-0.4 -2,-0.2 1,-0.1 6,-0.1 -0.302 68.6-141.9 -62.4 144.6 -30.0 64.4 51.6 90 96 A K S S+ 0 0 175 1,-0.1 2,-0.3 4,-0.1 -1,-0.1 0.509 70.3 31.4 -94.1 -3.8 -30.7 68.1 51.0 91 97 A S > - 0 0 42 1,-0.1 4,-2.0 0, 0.0 -1,-0.1 -0.997 69.8-119.1-153.9 153.6 -27.2 69.5 50.3 92 98 A L T 4 S+ 0 0 76 -2,-0.3 -1,-0.1 1,-0.2 257,-0.1 0.838 120.2 48.2 -45.1 -42.4 -23.7 68.8 48.9 93 99 A E T 4 S+ 0 0 166 1,-0.2 -1,-0.2 -3,-0.1 253,-0.0 0.905 118.2 38.2 -65.4 -45.5 -22.4 69.5 52.4 94 100 A E T 4 S+ 0 0 93 -3,-0.1 -2,-0.2 2,-0.0 -1,-0.2 0.523 92.9 124.1 -89.3 -9.3 -24.9 67.3 54.1 95 101 A F < + 0 0 2 -4,-2.0 3,-0.1 1,-0.1 -3,-0.0 -0.106 17.6 146.1 -57.2 142.1 -24.9 64.5 51.4 96 102 A Q + 0 0 78 1,-0.3 -41,-0.4 -42,-0.0 2,-0.3 0.467 51.8 31.4-142.5 -48.4 -24.1 60.9 52.0 97 103 A D - 0 0 14 -44,-0.2 -8,-0.4 -45,-0.2 2,-0.3 -0.876 55.5-144.7-123.4 157.2 -25.8 58.0 50.0 98 104 A V E -D 51 0B 0 -47,-2.4 -47,-3.0 -2,-0.3 2,-0.4 -0.846 3.7-154.9-116.8 148.4 -27.3 57.5 46.5 99 105 A Y E -DE 50 86B 1 -13,-2.9 -13,-1.9 -2,-0.3 2,-0.4 -0.972 6.1-167.2-127.5 134.6 -30.2 55.6 45.0 100 106 A I E -DE 49 85B 0 -51,-2.1 -51,-3.3 -2,-0.4 2,-0.5 -0.950 6.9-154.8-121.2 130.8 -30.6 54.3 41.5 101 107 A V E +DE 48 84B 0 -17,-3.1 -18,-2.9 -2,-0.4 -17,-0.9 -0.923 20.4 167.7-106.6 127.9 -33.7 53.0 40.0 102 108 A M E -DE 47 82B 10 -55,-3.0 -55,-2.9 -2,-0.5 -20,-0.2 -0.840 43.0 -85.7-125.7 168.6 -33.5 50.5 37.1 103 109 A E E -D 46 0B 40 -22,-1.5 2,-0.6 -2,-0.3 -57,-0.2 -0.378 43.7-122.5 -66.1 152.8 -36.1 48.3 35.5 104 110 A L - 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0 0 37 -2,-0.2 -1,-0.1 1,-0.1 -9,-0.1 -0.363 44.3-134.6 -61.3 133.2 -19.5 26.4 36.3 216 224 A L S S+ 0 0 4 -11,-0.4 -1,-0.1 1,-0.3 -33,-0.1 0.982 90.7 13.3 -60.8 -63.1 -17.1 25.9 33.5 217 225 A F S S- 0 0 2 -35,-0.2 -1,-0.3 1,-0.2 12,-0.1 -0.929 72.9-176.8-114.1 102.0 -13.8 26.2 35.4 218 226 A P + 0 0 56 0, 0.0 -1,-0.2 0, 0.0 11,-0.1 0.776 10.1 172.2 -59.4-113.1 -14.4 26.1 39.2 219 227 A G - 0 0 3 1,-0.1 6,-0.1 9,-0.1 3,-0.1 0.286 32.5-135.6 99.3 122.6 -11.1 26.6 41.0 220 228 A T S S+ 0 0 100 1,-0.1 2,-0.3 -39,-0.0 -1,-0.1 0.717 82.3 13.3 -90.9 -25.6 -11.0 27.1 44.6 221 229 A D S > S- 0 0 69 -40,-0.1 4,-2.6 1,-0.0 -1,-0.1 -0.943 89.8 -92.8-146.8 164.5 -8.6 30.0 44.9 222 230 A H H > S+ 0 0 76 -2,-0.3 4,-0.7 1,-0.3 -1,-0.0 0.776 127.8 46.2 -51.7 -29.9 -7.2 32.4 42.4 223 231 A I H >> S+ 0 0 79 2,-0.2 4,-0.8 1,-0.2 3,-0.8 0.924 109.2 50.3 -79.7 -47.3 -4.3 30.1 41.9 224 232 A D H >> S+ 0 0 19 1,-0.2 4,-1.9 2,-0.2 3,-0.6 0.816 98.3 72.9 -60.9 -26.9 -6.2 26.9 41.6 225 233 A Q H 3X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.3 -1,-0.2 0.930 92.6 53.3 -49.8 -50.1 -8.3 28.7 39.0 226 234 A W H S+ 0 0 0 -4,-2.0 4,-2.8 -5,-0.2 5,-0.6 0.984 117.7 37.1 -64.8 -57.8 -8.1 26.5 32.9 230 238 A I H X5S+ 0 0 2 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.877 109.8 64.2 -67.2 -34.8 -5.0 24.7 31.7 231 239 A E H <5S+ 0 0 65 -4,-3.8 30,-0.4 -5,-0.3 -1,-0.2 0.928 117.6 26.2 -43.3 -52.7 -6.5 21.4 32.9 232 240 A Q H <5S+ 0 0 34 -4,-1.3 29,-0.5 -3,-0.3 -2,-0.2 0.905 133.5 31.2 -89.7 -46.6 -9.2 21.7 30.3 233 241 A L H <5S- 0 0 33 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.705 108.5-128.0 -85.0 -21.0 -7.9 23.9 27.5 234 242 A G << - 0 0 3 -4,-1.9 25,-0.2 -5,-0.6 -3,-0.1 0.028 41.3 -39.5 86.0 162.4 -4.3 22.7 28.0 235 243 A T - 0 0 44 23,-2.2 22,-0.1 -4,-0.1 18,-0.0 -0.297 66.2-118.5 -63.8 130.6 -1.0 24.5 28.5 236 244 A P - 0 0 14 0, 0.0 -1,-0.1 0, 0.0 22,-0.1 -0.140 39.6 -80.4 -66.5 166.8 -0.6 27.7 26.4 237 245 A S >> - 0 0 46 1,-0.1 4,-2.0 4,-0.0 3,-1.0 -0.305 29.0-120.2 -66.6 148.0 2.1 28.1 23.8 238 246 A P H 3> S+ 0 0 103 0, 0.0 4,-2.3 0, 0.0 -1,-0.1 0.883 117.5 64.6 -42.4 -46.2 5.7 29.1 24.7 239 247 A E H 34 S+ 0 0 105 1,-0.2 4,-0.3 2,-0.2 -2,-0.0 0.869 105.1 43.0 -45.3 -44.6 4.9 32.0 22.4 240 248 A F H X4 S+ 0 0 4 -3,-1.0 3,-2.9 1,-0.2 4,-0.3 0.957 107.1 58.7 -71.5 -52.3 2.3 33.1 24.9 241 249 A M H >< S+ 0 0 11 -4,-2.0 3,-3.9 1,-0.3 -2,-0.2 0.862 91.5 71.0 -44.2 -51.3 4.4 32.5 28.1 242 250 A K T 3< S+ 0 0 156 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.735 93.2 57.9 -36.2 -33.4 6.9 35.0 26.7 243 251 A K T < S+ 0 0 100 -3,-2.9 2,-0.3 -4,-0.3 -1,-0.3 0.550 86.8 103.4 -81.8 -9.2 4.4 37.7 27.5 244 252 A L S < S- 0 0 4 -3,-3.9 -53,-0.1 -4,-0.3 -52,-0.1 -0.596 85.6-102.9 -79.3 134.0 4.2 36.9 31.2 245 253 A Q >> - 0 0 122 -55,-0.3 4,-3.4 -2,-0.3 3,-0.7 -0.297 42.1-117.4 -43.3 128.9 5.8 38.9 33.9 246 254 A P H 3> S+ 0 0 81 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.839 111.5 54.7 -56.9 -41.8 8.8 36.7 34.7 247 255 A T H 3> S+ 0 0 123 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.899 116.9 37.2 -52.8 -51.3 7.7 36.0 38.3 248 256 A V H <> S+ 0 0 43 -3,-0.7 4,-2.3 1,-0.2 -1,-0.2 0.976 112.5 61.2 -60.4 -56.2 4.3 34.7 37.1 249 257 A R H X S+ 0 0 52 -4,-3.4 4,-2.8 1,-0.2 5,-0.2 0.746 101.5 51.7 -46.5 -37.3 5.9 33.1 34.1 250 258 A T H X S+ 0 0 75 -4,-2.4 4,-2.9 -5,-0.2 -1,-0.2 0.994 110.0 47.2 -65.0 -57.9 8.1 30.8 36.2 251 259 A Y H X S+ 0 0 87 -4,-1.3 4,-0.6 1,-0.2 -2,-0.2 0.892 116.2 47.0 -47.8 -47.0 5.2 29.5 38.3 252 260 A V H >< S+ 0 0 5 -4,-2.3 3,-2.4 2,-0.2 -1,-0.2 0.961 111.9 46.2 -60.3 -59.7 3.2 28.9 35.1 253 261 A E H 3< S+ 0 0 71 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.838 110.0 60.7 -52.2 -33.4 6.0 27.2 33.1 254 262 A N H 3< S+ 0 0 112 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.665 83.9 100.1 -68.5 -21.9 6.4 25.2 36.3 255 263 A R S << S- 0 0 61 -3,-2.4 2,-0.1 -4,-0.6 -3,-0.0 -0.252 91.6 -88.1 -62.2 158.1 2.9 23.8 36.2 256 264 A P - 0 0 65 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.464 51.4-112.0 -63.6 138.7 2.4 20.3 34.9 257 265 A K - 0 0 146 -2,-0.1 2,-0.4 -3,-0.1 3,-0.1 -0.448 34.7-171.0 -73.8 142.7 1.9 20.4 31.1 258 266 A Y - 0 0 79 -2,-0.1 -23,-2.2 1,-0.1 -26,-0.0 -1.000 29.0-162.5-134.3 143.0 -1.4 19.5 29.5 259 267 A A - 0 0 102 -2,-0.4 -1,-0.1 -25,-0.2 -27,-0.0 0.826 49.0-149.9 -77.8 -36.4 -2.5 18.9 25.9 260 268 A G - 0 0 27 -29,-0.1 -28,-0.2 -3,-0.1 -27,-0.2 0.388 17.1 -69.7 78.5 150.9 -6.1 19.4 27.2 261 269 A Y - 0 0 154 -29,-0.5 2,-0.2 -30,-0.4 -3,-0.0 -0.143 47.8-109.9 -69.1 163.9 -9.3 18.0 26.0 262 270 A S > - 0 0 36 1,-0.1 4,-3.6 4,-0.0 5,-0.2 -0.542 26.8-113.5 -88.0 164.1 -11.0 18.8 22.7 263 271 A F H > S+ 0 0 39 2,-0.3 4,-1.8 1,-0.3 -1,-0.1 0.767 120.8 56.2 -73.4 -27.7 -14.2 20.8 22.5 264 272 A E H 4 S+ 0 0 113 2,-0.2 -1,-0.3 1,-0.1 5,-0.1 0.929 116.6 37.4 -61.9 -44.1 -16.0 17.8 21.2 265 273 A K H 4 S+ 0 0 161 1,-0.2 -2,-0.3 2,-0.1 -1,-0.1 0.835 118.0 48.8 -80.5 -30.6 -14.7 16.0 24.3 266 274 A L H < S+ 0 0 27 -4,-3.6 -1,-0.2 1,-0.3 -3,-0.2 0.848 127.5 28.4 -67.4 -34.7 -15.2 19.0 26.6 267 275 A F S < S- 0 0 2 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.1 -0.648 85.5-162.3-135.9 66.8 -18.7 19.4 25.2 268 276 A P >> - 0 0 46 0, 0.0 3,-1.7 0, 0.0 4,-0.7 -0.055 32.7-114.2 -48.9 151.6 -20.1 16.0 24.1 269 277 A D G >4 S+ 0 0 98 1,-0.3 3,-1.5 2,-0.2 -4,-0.0 0.921 111.8 76.5 -50.1 -48.9 -23.1 15.9 21.7 270 278 A V G 34 S+ 0 0 135 1,-0.3 -1,-0.3 0, 0.0 -3,-0.0 0.704 92.2 52.8 -22.9 -41.8 -24.9 14.4 24.7 271 279 A L G <4 S+ 0 0 75 -3,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.868 94.7 76.5 -80.6 -38.3 -25.2 17.8 26.2 272 280 A F S << S- 0 0 16 -3,-1.5 3,-0.1 -4,-0.7 -154,-0.1 -0.277 81.2-116.7 -73.3 156.8 -26.7 19.7 23.4 273 281 A P - 0 0 40 0, 0.0 10,-0.1 0, 0.0 -1,-0.1 -0.186 58.5 -49.6 -75.8-177.7 -30.4 19.5 22.5 274 282 A A S S- 0 0 89 1,-0.1 -155,-0.5 8,-0.1 0, 0.0 -0.115 75.8 -97.8 -38.0 144.6 -31.7 18.2 19.2 275 283 A D - 0 0 82 1,-0.2 7,-0.2 -3,-0.1 -1,-0.1 -0.186 55.1 -61.8 -74.1 172.6 -29.9 19.9 16.3 276 284 A S - 0 0 27 5,-0.8 3,-0.2 3,-0.4 -1,-0.2 0.145 27.3-128.1 -52.0 158.9 -31.2 22.8 14.3 277 285 A E S S+ 0 0 166 1,-0.3 2,-0.6 82,-0.0 -1,-0.1 0.979 107.2 18.5 -57.2 -73.9 -34.3 23.3 12.2 278 286 A H S > S- 0 0 147 1,-0.0 3,-0.9 4,-0.0 -1,-0.3 -0.907 107.5 -90.4-111.4 121.4 -31.9 24.5 9.5 279 287 A N T 3 S+ 0 0 97 -2,-0.6 -3,-0.4 -3,-0.2 -1,-0.0 0.082 108.1 69.5 29.3 -77.9 -28.2 23.8 9.5 280 288 A K T 3 S+ 0 0 81 1,-0.3 2,-1.9 -2,-0.2 -1,-0.2 0.657 84.1 68.8 -52.0 -33.5 -26.7 26.7 11.4 281 289 A L S < S+ 0 0 9 -3,-0.9 -5,-0.8 4,-0.1 2,-0.3 -0.292 76.7 154.4 -78.7 55.0 -28.0 26.0 14.9 282 290 A K >> - 0 0 79 -2,-1.9 4,-2.0 -7,-0.2 3,-0.6 -0.644 56.1-130.2 -89.8 139.3 -25.7 22.9 15.1 283 291 A A H 3> S+ 0 0 1 -2,-0.3 4,-1.5 1,-0.3 -1,-0.1 0.873 116.3 46.2 -47.8 -40.0 -24.5 21.4 18.3 284 292 A S H 3> S+ 0 0 46 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.720 103.5 61.6 -78.6 -23.5 -21.1 21.5 16.6 285 293 A Q H <> S+ 0 0 40 -3,-0.6 4,-1.8 2,-0.2 -2,-0.2 0.881 103.8 50.8 -68.5 -38.1 -21.5 25.0 15.4 286 294 A A H X S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 3,-0.4 0.962 108.6 51.8 -56.7 -59.2 -21.8 26.0 19.0 287 295 A R H X S+ 0 0 21 -4,-1.5 4,-3.2 1,-0.2 5,-0.2 0.904 105.7 54.8 -42.0 -52.6 -18.6 24.2 19.8 288 296 A D H X S+ 0 0 56 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.910 110.8 45.1 -58.0 -40.1 -16.9 26.0 17.0 289 297 A L H >X S+ 0 0 2 -4,-1.8 3,-2.0 -3,-0.4 4,-1.5 0.976 111.9 51.7 -61.9 -53.5 -17.9 29.3 18.6 290 298 A L H >X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.3 3,-0.6 0.887 105.8 57.1 -45.5 -46.0 -16.8 28.0 22.0 291 299 A S H 3< S+ 0 0 37 -4,-3.2 -1,-0.3 1,-0.2 -2,-0.2 0.708 110.1 43.6 -60.4 -25.2 -13.5 27.1 20.5 292 300 A K H << S+ 0 0 89 -3,-2.0 10,-1.8 -4,-0.8 -1,-0.2 0.641 119.2 41.6 -97.2 -17.2 -12.9 30.7 19.3 293 301 A M H << S+ 0 0 1 -4,-1.5 2,-2.2 -3,-0.6 -2,-0.2 0.906 104.8 61.0 -91.4 -56.2 -14.1 32.4 22.5 294 302 A L S < S+ 0 0 4 -4,-2.8 2,-0.5 -5,-0.2 -1,-0.2 -0.488 74.2 138.6 -75.1 72.0 -12.5 30.1 25.2 295 303 A V - 0 0 31 -2,-2.2 5,-0.1 -3,-0.2 -94,-0.1 -0.971 49.3-150.9-124.7 112.0 -9.0 30.8 24.0 296 304 A I S S+ 0 0 15 -2,-0.5 2,-1.0 1,-0.1 -109,-0.3 0.857 81.4 81.9 -44.5 -43.5 -6.2 31.4 26.6 297 305 A D > - 0 0 15 1,-0.2 3,-2.1 3,-0.1 4,-0.2 -0.548 69.9-156.5 -77.3 105.1 -4.3 33.7 24.2 298 306 A A G > S+ 0 0 31 -2,-1.0 3,-0.7 1,-0.3 -1,-0.2 0.794 93.2 45.2 -45.7 -35.6 -5.9 37.1 24.4 299 307 A S G 3 S+ 0 0 91 1,-0.2 -1,-0.3 -3,-0.0 -2,-0.1 0.502 109.3 54.2 -99.2 -2.3 -4.7 38.1 20.9 300 308 A K G < S+ 0 0 136 -3,-2.1 2,-0.4 -5,-0.1 -1,-0.2 0.124 92.7 107.9-100.9 17.1 -5.7 34.8 19.3 301 309 A R S < S- 0 0 14 -3,-0.7 -8,-0.2 -4,-0.2 -104,-0.1 -0.831 72.2-115.2-109.1 135.1 -9.2 35.4 20.7 302 310 A I - 0 0 16 -10,-1.8 2,-0.2 -2,-0.4 -102,-0.1 -0.068 28.6-134.6 -53.2 150.4 -12.3 36.3 18.7 303 311 A S > - 0 0 34 1,-0.1 4,-2.6 -103,-0.1 5,-0.1 -0.524 27.8 -99.5-100.2 175.6 -14.1 39.7 19.3 304 312 A V H > S+ 0 0 4 2,-0.2 4,-3.6 3,-0.2 5,-0.3 0.955 125.5 51.4 -53.6 -52.1 -17.8 40.5 19.7 305 313 A D H > S+ 0 0 72 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.959 112.8 44.3 -52.7 -54.6 -18.0 41.6 16.1 306 314 A E H > S+ 0 0 108 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.876 115.1 49.7 -55.1 -39.8 -16.4 38.3 15.0 307 315 A A H < S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.836 108.1 51.7 -74.1 -33.3 -18.8 36.5 17.4 308 316 A L H < S+ 0 0 0 -4,-3.6 -1,-0.2 1,-0.2 -2,-0.2 0.787 111.1 50.5 -67.3 -30.2 -21.8 38.3 16.1 309 317 A Q H < S+ 0 0 104 -4,-1.9 -2,-0.2 -5,-0.3 -1,-0.2 0.739 85.6 113.8 -72.0 -29.3 -20.7 37.2 12.6 310 318 A H S >X S- 0 0 9 -4,-1.1 3,-2.7 -5,-0.2 4,-2.6 -0.229 78.1-120.9 -59.4 133.0 -20.3 33.6 13.7 311 319 A P T 34 S+ 0 0 43 0, 0.0 -1,-0.2 0, 0.0 -25,-0.1 0.387 110.2 54.7 -51.4 -4.5 -22.8 31.2 12.0 312 320 A Y T 34 S+ 0 0 0 -27,-0.2 -185,-0.1 -5,-0.2 -2,-0.1 0.540 120.4 30.4-105.9 -13.0 -24.3 30.1 15.3 313 321 A I T X4 S+ 0 0 0 -3,-2.7 3,-2.1 -6,-0.2 4,-0.1 0.806 104.0 70.1-104.0 -47.4 -25.1 33.7 16.3 314 322 A N G >< S+ 0 0 41 -4,-2.6 3,-1.9 1,-0.3 -6,-0.1 0.509 73.3 86.9 -60.6 -9.6 -25.7 35.6 13.1 315 323 A V G 3 S+ 0 0 36 1,-0.3 -1,-0.3 -5,-0.2 -2,-0.1 0.824 100.1 39.3 -59.6 -26.9 -29.1 33.9 12.4 316 324 A W G < S+ 0 0 8 -3,-2.1 -1,-0.3 -8,-0.1 -2,-0.2 0.325 88.4 144.2 -93.8 2.8 -30.5 36.7 14.6 317 325 A Y < + 0 0 60 -3,-1.9 3,-0.1 -4,-0.1 -3,-0.1 -0.142 19.1 170.7 -56.9 125.6 -28.2 39.3 13.3 318 326 A D >> - 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