==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 26-SEP-13 4MXA . COMPND 2 MOLECULE: CALMODULIN-LIKE DOMAIN PROTEIN KINASE ISOENZYME G . SOURCE 2 ORGANISM_SCIENTIFIC: NEOSPORA CANINUM; . AUTHOR E.A.MERRITT . 459 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 321 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 22 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 42.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 2 3 1 0 0 0 3 4 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 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 . 3 1 2 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 42 A S 0 0 172 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 71.0 13.0 -26.4 -55.0 2 43 A T - 0 0 144 1,-0.1 2,-0.0 2,-0.0 0, 0.0 -0.230 360.0-118.9 -46.7 128.7 12.3 -24.3 -51.9 3 44 A A - 0 0 77 1,-0.0 2,-0.4 2,-0.0 -1,-0.1 -0.245 17.4-134.4 -81.1 165.6 8.7 -25.2 -50.7 4 45 A I >> - 0 0 93 1,-0.1 3,-1.8 72,-0.1 4,-0.8 -0.971 8.2-137.4-128.8 122.2 5.8 -22.8 -50.3 5 46 A F H >> S+ 0 0 11 -2,-0.4 4,-2.2 1,-0.3 3,-1.4 0.870 102.9 49.2 -46.4 -52.6 3.5 -22.6 -47.3 6 47 A S H 34 S+ 0 0 35 1,-0.3 -1,-0.3 2,-0.2 5,-0.0 0.558 101.7 64.5 -71.2 -10.0 0.2 -22.4 -49.3 7 48 A D H <4 S+ 0 0 115 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.720 115.8 29.8 -74.2 -25.3 1.1 -25.4 -51.5 8 49 A R H << S+ 0 0 101 -3,-1.4 21,-2.7 -4,-0.8 22,-0.4 0.756 122.7 42.0-106.7 -31.7 1.0 -27.6 -48.4 9 50 A Y E < -A 28 0A 12 -4,-2.2 2,-0.4 19,-0.3 19,-0.2 -0.931 55.8-158.5-125.3 142.8 -1.6 -25.9 -46.1 10 51 A K E -A 27 0A 102 17,-2.2 17,-2.0 -2,-0.3 2,-0.3 -0.954 30.0-116.5-113.1 140.5 -5.0 -24.3 -46.5 11 52 A G E +A 26 0A 37 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.566 31.5 176.3 -74.1 133.3 -6.4 -21.8 -43.9 12 53 A Q E - 0 0 86 13,-3.3 2,-0.3 1,-0.4 14,-0.2 0.827 59.3 -34.0-101.0 -52.8 -9.5 -23.1 -42.1 13 54 A R E -A 25 0A 145 12,-1.4 12,-3.2 0, 0.0 -1,-0.4 -0.979 64.6 -85.8-166.3 161.8 -10.2 -20.4 -39.6 14 55 A V E -A 24 0A 59 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.629 28.6-174.8 -80.5 132.4 -8.6 -17.9 -37.3 15 56 A L E - 0 0 62 8,-2.3 2,-0.3 1,-0.4 9,-0.2 0.817 56.9 -70.1 -94.1 -42.4 -7.6 -19.2 -33.8 16 57 A G E -A 23 0A 25 7,-2.0 7,-3.2 2,-0.0 2,-0.5 -0.988 42.5 -81.4 176.5-167.3 -6.5 -16.0 -32.4 17 58 A K E +A 22 0A 86 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.983 49.6 163.9-122.8 125.9 -4.1 -13.1 -32.3 18 59 A G E > -A 21 0A 25 3,-2.7 3,-0.9 -2,-0.5 2,-0.1 -0.519 46.9 -43.0-126.0-166.4 -0.9 -13.6 -30.2 19 60 A S T 3 S+ 0 0 32 1,-0.2 -1,-0.2 -2,-0.2 143,-0.0 -0.473 125.5 5.9 -64.6 135.7 2.5 -12.1 -29.8 20 61 A F T 3 S- 0 0 14 -2,-0.1 21,-0.5 24,-0.1 2,-0.3 0.225 129.3 -38.7 72.9 -11.2 4.1 -11.2 -33.1 21 62 A G E < S-AB 18 40A 4 -3,-0.9 -3,-2.7 19,-0.2 19,-0.2 -0.978 81.8 -27.1 161.4-162.1 1.0 -12.0 -35.2 22 63 A E E -AB 17 39A 79 17,-0.8 17,-2.9 -2,-0.3 2,-0.5 -0.464 38.4-145.6 -83.9 149.1 -2.0 -14.1 -36.1 23 64 A V E -AB 16 38A 29 -7,-3.2 -8,-2.3 15,-0.2 -7,-2.0 -0.984 20.7-170.0-114.3 126.4 -2.5 -17.7 -35.3 24 65 A I E -AB 14 37A 4 13,-2.5 13,-2.9 -2,-0.5 2,-0.5 -0.930 24.6-125.7-120.0 133.4 -4.5 -19.6 -38.0 25 66 A L E -AB 13 36A 6 -12,-3.2 -13,-3.3 -2,-0.4 -12,-1.4 -0.759 42.0-176.4 -78.9 125.7 -5.9 -23.1 -37.9 26 67 A C E -AB 11 35A 0 9,-3.3 9,-2.7 -2,-0.5 2,-0.4 -0.794 19.0-145.9-128.4 159.8 -4.5 -24.8 -41.0 27 68 A K E -AB 10 34A 63 -17,-2.0 -17,-2.2 -2,-0.3 7,-0.2 -0.995 22.3-118.1-136.2 128.4 -4.9 -28.1 -42.7 28 69 A D E > -A 9 0A 12 5,-2.6 4,-1.5 -2,-0.4 -19,-0.3 -0.451 23.8-138.6 -60.6 125.9 -2.4 -30.2 -44.7 29 70 A K T 4 S+ 0 0 100 -21,-2.7 -1,-0.1 -2,-0.2 -20,-0.1 0.557 96.9 28.2 -66.5 -9.8 -3.8 -30.5 -48.3 30 71 A I T 4 S+ 0 0 155 -22,-0.4 -1,-0.2 3,-0.1 -21,-0.1 0.765 127.8 32.6-114.0 -53.8 -2.8 -34.1 -48.5 31 72 A T T 4 S- 0 0 96 2,-0.1 -2,-0.1 1,-0.0 3,-0.1 0.589 90.5-130.0 -86.1 -12.8 -2.8 -35.7 -45.0 32 73 A G < + 0 0 34 -4,-1.5 2,-0.2 1,-0.2 -3,-0.1 0.513 50.1 158.5 72.7 6.1 -5.6 -33.7 -43.5 33 74 A Q - 0 0 125 -6,-0.1 -5,-2.6 1,-0.1 2,-0.3 -0.445 34.8-139.3 -67.5 128.3 -3.4 -32.9 -40.5 34 75 A E E +B 27 0A 76 -7,-0.2 54,-0.3 -2,-0.2 2,-0.3 -0.660 27.6 175.2 -84.3 144.0 -4.7 -29.8 -38.6 35 76 A C E -B 26 0A 4 -9,-2.7 -9,-3.3 -2,-0.3 2,-0.6 -0.986 32.9-122.6-149.9 156.0 -2.1 -27.4 -37.3 36 77 A A E -BC 25 86A 16 50,-2.5 50,-3.0 -2,-0.3 2,-0.6 -0.900 30.9-163.9-102.0 117.7 -1.8 -24.0 -35.6 37 78 A V E -BC 24 85A 0 -13,-2.9 -13,-2.5 -2,-0.6 2,-0.6 -0.916 11.2-153.3-113.1 119.1 0.3 -21.6 -37.7 38 79 A K E -BC 23 84A 19 46,-2.6 46,-2.7 -2,-0.6 2,-0.7 -0.819 15.0-157.0 -87.6 121.0 1.7 -18.3 -36.3 39 80 A V E -BC 22 83A 16 -17,-2.9 -17,-0.8 -2,-0.6 2,-0.7 -0.894 4.2-162.4-104.3 113.6 2.1 -15.9 -39.2 40 81 A I E -BC 21 82A 0 42,-2.8 42,-1.9 -2,-0.7 2,-0.7 -0.862 11.5-143.0-103.1 114.6 4.6 -13.2 -38.6 41 82 A S E >> - C 0 81A 11 -2,-0.7 4,-1.9 -21,-0.5 3,-1.0 -0.672 2.2-151.9 -75.6 113.6 4.4 -10.2 -40.8 42 83 A K T 34 S+ 0 0 58 38,-2.0 -1,-0.2 -2,-0.7 39,-0.1 0.767 95.4 56.4 -55.8 -31.2 7.9 -9.0 -41.6 43 84 A R T 34 S+ 0 0 181 37,-0.5 -1,-0.3 1,-0.2 3,-0.1 0.801 113.6 36.6 -71.9 -34.2 6.5 -5.4 -42.1 44 85 A Q T <4 S+ 0 0 134 -3,-1.0 2,-0.5 1,-0.2 -2,-0.2 0.687 119.0 50.2 -89.8 -22.2 4.9 -5.2 -38.6 45 86 A V S < S- 0 0 10 -4,-1.9 2,-0.3 -25,-0.1 -1,-0.2 -0.967 73.2-151.1-129.4 111.7 7.6 -7.1 -36.7 46 87 A K - 0 0 167 -2,-0.5 115,-2.7 115,-0.3 2,-0.3 -0.631 20.0-121.2 -80.3 141.6 11.3 -6.2 -37.0 47 88 A Q B -E 160 0B 60 -2,-0.3 113,-0.3 113,-0.2 112,-0.1 -0.608 15.4-165.3 -77.2 138.9 14.0 -9.0 -36.6 48 89 A K S S+ 0 0 79 111,-2.2 2,-0.2 -2,-0.3 112,-0.2 0.714 74.9 42.0 -91.7 -28.1 16.7 -8.5 -33.9 49 90 A T S S- 0 0 41 110,-0.8 2,-0.2 1,-0.1 -2,-0.1 -0.451 91.9 -93.5-109.0-179.0 19.0 -11.3 -35.2 50 91 A D > - 0 0 84 -2,-0.2 4,-2.0 1,-0.1 3,-0.2 -0.508 38.0-102.7 -94.0 169.6 20.2 -12.3 -38.7 51 92 A K H > S+ 0 0 104 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.926 119.5 56.0 -55.4 -49.2 18.6 -15.0 -40.9 52 93 A E H > S+ 0 0 120 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.866 109.0 47.2 -51.5 -44.5 21.4 -17.5 -40.1 53 94 A S H > S+ 0 0 42 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.860 112.4 48.6 -68.4 -41.0 20.7 -17.2 -36.4 54 95 A L H X S+ 0 0 6 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.923 110.3 50.8 -65.8 -45.1 16.9 -17.5 -36.8 55 96 A L H X S+ 0 0 79 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.862 109.9 51.4 -63.1 -33.5 17.1 -20.6 -39.0 56 97 A R H X S+ 0 0 190 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.907 109.5 48.6 -71.5 -41.5 19.4 -22.3 -36.5 57 98 A E H X S+ 0 0 36 -4,-1.9 4,-3.4 2,-0.2 5,-0.2 0.942 112.4 49.6 -58.4 -50.1 17.0 -21.7 -33.6 58 99 A V H X S+ 0 0 13 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.927 109.1 51.9 -55.6 -47.2 14.1 -23.1 -35.8 59 100 A Q H < S+ 0 0 101 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.862 113.6 44.0 -60.6 -36.2 16.1 -26.1 -36.7 60 101 A L H >X S+ 0 0 61 -4,-1.8 3,-2.1 2,-0.2 4,-0.8 0.953 109.2 55.7 -69.5 -52.0 16.8 -26.8 -33.0 61 102 A L H >< S+ 0 0 27 -4,-3.4 3,-0.9 1,-0.3 11,-0.4 0.864 102.4 58.2 -50.2 -40.5 13.2 -26.1 -31.8 62 103 A K T 3< S+ 0 0 66 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.728 106.5 49.2 -61.1 -25.3 12.0 -28.8 -34.3 63 104 A Q T <4 S+ 0 0 128 -3,-2.1 2,-0.3 -4,-0.4 -1,-0.2 0.547 91.0 91.9 -97.3 -10.1 14.1 -31.4 -32.6 64 105 A L << - 0 0 16 -3,-0.9 2,-0.4 -4,-0.8 8,-0.3 -0.620 52.7-173.4 -85.1 144.7 13.1 -30.7 -29.0 65 106 A D + 0 0 105 -2,-0.3 5,-0.1 6,-0.1 6,-0.1 -0.958 15.0 151.7-141.0 120.2 10.3 -32.7 -27.5 66 107 A H > - 0 0 34 3,-0.4 3,-1.8 -2,-0.4 53,-0.1 -0.983 46.6-127.1-146.4 141.3 8.7 -32.1 -24.1 67 108 A P T 3 S+ 0 0 70 0, 0.0 4,-0.1 0, 0.0 52,-0.1 0.717 110.3 44.7 -60.3 -17.5 5.2 -32.7 -22.9 68 109 A N T 3 S+ 0 0 5 47,-0.1 83,-2.6 82,-0.1 2,-0.4 0.210 99.4 79.8-111.5 13.1 4.8 -29.1 -21.6 69 110 A I B < S-f 151 0C 16 -3,-1.8 -3,-0.4 81,-0.3 83,-0.2 -0.973 88.2-107.8-122.5 131.7 6.3 -27.2 -24.6 70 111 A M - 0 0 56 81,-2.4 2,-0.4 -2,-0.4 -2,-0.1 -0.364 38.2-121.4 -57.5 137.2 4.3 -26.6 -27.8 71 112 A K - 0 0 31 -4,-0.1 16,-1.9 -6,-0.1 2,-0.5 -0.679 19.9-152.6 -85.4 130.4 5.6 -28.8 -30.6 72 113 A L E +D 86 0A 16 -2,-0.4 14,-0.3 -11,-0.4 3,-0.1 -0.917 18.7 172.1-101.1 130.7 6.9 -27.1 -33.7 73 114 A Y E + 0 0 90 12,-3.1 2,-0.3 -2,-0.5 13,-0.2 0.823 57.7 7.0-101.2 -45.7 6.6 -29.1 -36.9 74 115 A E E -D 85 0A 54 11,-2.0 11,-3.1 2,-0.0 2,-0.4 -0.961 47.7-155.5-149.9 158.7 7.6 -26.7 -39.7 75 116 A F E +D 84 0A 29 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.991 15.4 175.2-142.3 130.6 8.9 -23.4 -40.7 76 117 A F E -D 83 0A 19 7,-2.2 7,-3.3 -2,-0.4 2,-0.4 -0.942 7.9-167.1-133.6 156.1 8.5 -21.4 -44.0 77 118 A E E +D 82 0A 57 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.998 10.5 166.7-142.5 133.3 9.4 -18.0 -45.2 78 119 A D - 0 0 70 3,-1.6 3,-0.0 -2,-0.4 -74,-0.0 -0.626 57.3 -72.9-122.4-165.8 8.4 -15.9 -48.2 79 120 A K S S+ 0 0 198 -2,-0.2 3,-0.0 1,-0.2 -2,-0.0 0.839 126.4 28.6 -51.6 -43.9 8.8 -12.3 -49.2 80 121 A G S S+ 0 0 20 -38,-0.1 -38,-2.0 -39,-0.0 -37,-0.5 0.588 119.3 9.1-104.7 -14.9 6.3 -10.9 -46.7 81 122 A Y E -C 41 0A 76 -40,-0.2 -3,-1.6 -39,-0.1 2,-0.4 -0.892 55.5-116.6-153.7-179.4 6.2 -13.2 -43.7 82 123 A Y E -CD 40 77A 0 -42,-1.9 -42,-2.8 -2,-0.3 2,-0.5 -0.976 25.7-154.2-123.7 141.6 7.4 -16.0 -41.6 83 124 A Y E -CD 39 76A 19 -7,-3.3 -7,-2.2 -2,-0.4 2,-0.6 -0.958 7.2-170.6-124.8 118.4 5.2 -19.1 -40.9 84 125 A L E -CD 38 75A 17 -46,-2.7 -46,-2.6 -2,-0.5 2,-0.7 -0.910 10.7-158.1-108.7 117.8 5.6 -21.2 -37.8 85 126 A V E +CD 37 74A 0 -11,-3.1 -12,-3.1 -2,-0.6 -11,-2.0 -0.859 23.3 158.2-107.5 114.6 3.6 -24.4 -37.9 86 127 A G E -CD 36 72A 0 -50,-3.0 -50,-2.5 -2,-0.7 -14,-0.2 -0.607 45.2 -73.3-126.3 178.4 2.8 -26.1 -34.6 87 128 A E - 0 0 53 -16,-1.9 2,-0.4 -52,-0.2 -52,-0.1 -0.463 47.8-126.0 -72.6 143.5 0.5 -28.5 -32.9 88 129 A V - 0 0 34 -54,-0.3 2,-0.4 -2,-0.1 -54,-0.1 -0.818 22.1-164.5 -96.8 135.2 -3.0 -27.1 -32.2 89 130 A Y - 0 0 25 -2,-0.4 53,-0.2 1,-0.1 3,-0.2 -0.949 8.9-165.5-121.5 143.1 -4.3 -27.3 -28.7 90 131 A T + 0 0 103 51,-1.9 52,-0.2 -2,-0.4 51,-0.2 0.281 64.7 89.6-117.3 5.1 -8.0 -26.8 -27.9 91 132 A G S S- 0 0 17 49,-2.1 50,-0.2 1,-0.2 -1,-0.1 0.597 79.1-141.8 -82.0 -13.6 -8.1 -26.3 -24.1 92 133 A G - 0 0 37 48,-0.5 48,-2.2 -3,-0.2 -1,-0.2 -0.214 46.0 -23.3 82.7-175.8 -7.8 -22.5 -24.2 93 134 A E B >> -G 139 0C 51 46,-0.2 4,-1.4 1,-0.1 3,-0.8 -0.476 61.3-125.0 -72.5 138.9 -5.8 -20.2 -21.8 94 135 A L H 3> S+ 0 0 2 44,-2.5 4,-2.9 41,-0.5 3,-0.5 0.885 106.9 52.1 -49.5 -50.1 -5.2 -21.7 -18.3 95 136 A F H 3> S+ 0 0 1 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.812 105.1 56.2 -64.4 -29.9 -6.7 -18.8 -16.3 96 137 A D H <4 S+ 0 0 63 -3,-0.8 4,-0.4 2,-0.2 -1,-0.3 0.833 111.5 44.7 -72.5 -29.7 -9.9 -19.0 -18.4 97 138 A E H >X S+ 0 0 36 -4,-1.4 3,-1.0 -3,-0.5 4,-0.5 0.895 110.9 54.3 -73.3 -43.7 -10.1 -22.6 -17.3 98 139 A I H >< S+ 0 0 0 -4,-2.9 3,-1.6 1,-0.2 -2,-0.2 0.907 103.0 54.9 -58.5 -43.1 -9.2 -21.9 -13.7 99 140 A I T 3< S+ 0 0 38 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.663 99.2 63.0 -70.4 -15.2 -12.0 -19.2 -13.3 100 141 A S T <4 S+ 0 0 80 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.624 88.6 90.2 -79.9 -13.9 -14.7 -21.8 -14.4 101 142 A R << - 0 0 55 -3,-1.6 3,-0.1 -4,-0.5 -3,-0.0 -0.424 61.4-158.6 -76.5 153.7 -13.8 -24.0 -11.4 102 143 A K S S+ 0 0 187 1,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.482 82.0 48.5-103.3 -6.3 -15.6 -23.6 -8.0 103 144 A R + 0 0 178 182,-0.0 2,-0.3 2,-0.0 -1,-0.2 -0.994 59.6 164.8-132.2 137.4 -12.8 -25.3 -6.0 104 145 A F + 0 0 0 -2,-0.4 177,-2.8 -3,-0.1 2,-0.2 -0.867 9.8 176.0-156.5 117.8 -9.0 -24.5 -6.3 105 146 A S B >> -I 280 0D 6 -2,-0.3 4,-2.2 175,-0.2 3,-0.6 -0.667 49.5 -94.7-121.5 171.7 -6.3 -25.6 -3.8 106 147 A E H 3> S+ 0 0 12 173,-0.6 4,-1.8 1,-0.3 5,-0.1 0.779 124.9 59.2 -55.3 -28.8 -2.5 -25.5 -3.3 107 148 A V H 3> S+ 0 0 17 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.892 104.9 47.4 -65.6 -44.1 -2.5 -29.0 -4.9 108 149 A D H <> S+ 0 0 28 -3,-0.6 4,-2.0 2,-0.2 -2,-0.2 0.918 113.3 48.3 -62.5 -44.7 -4.1 -27.6 -8.0 109 150 A A H X S+ 0 0 0 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A K T >> S+ 0 0 29 1,-0.3 4,-1.5 2,-0.2 3,-0.8 0.727 76.2 76.6 -62.3 -20.4 16.6 -16.8 -14.5 189 230 A C H <> S+ 0 0 0 -3,-1.9 4,-2.1 1,-0.2 -1,-0.3 0.817 89.4 57.8 -58.2 -27.6 14.1 -14.2 -15.8 190 231 A D H <> S+ 0 0 0 -3,-1.8 4,-1.5 -4,-0.2 -1,-0.2 0.811 102.4 53.1 -74.0 -27.9 11.8 -17.2 -16.6 191 232 A V H <> S+ 0 0 0 -3,-0.8 4,-2.1 -4,-0.5 -1,-0.2 0.857 107.8 50.8 -69.8 -41.2 11.9 -18.3 -12.9 192 233 A W H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 3,-0.2 0.967 109.7 49.4 -61.2 -50.6 10.9 -14.8 -11.8 193 234 A S H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.3 -1,-0.2 0.873 111.9 49.7 -56.9 -38.4 7.9 -14.7 -14.2 194 235 A T H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -1,-0.3 0.839 107.2 54.8 -67.0 -38.1 6.9 -18.1 -12.9 195 236 A G H X S+ 0 0 0 -4,-2.1 4,-2.2 -3,-0.2 -2,-0.2 0.875 107.1 49.7 -60.3 -43.3 7.2 -16.8 -9.4 196 237 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 -21,-0.2 -2,-0.2 0.939 110.1 51.7 -62.5 -43.2 4.8 -14.0 -10.2 197 238 A I H X S+ 0 0 2 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.912 109.6 48.9 -61.1 -45.5 2.4 -16.5 -11.7 198 239 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.899 107.6 54.7 -58.1 -44.5 2.5 -18.6 -8.6 199 240 A Y H X S+ 0 0 6 -4,-2.2 4,-1.6 1,-0.2 5,-0.4 0.938 110.7 47.3 -54.7 -45.6 1.8 -15.6 -6.4 200 241 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.876 107.5 55.7 -65.8 -36.5 -1.3 -14.9 -8.5 201 242 A L H < S+ 0 0 0 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.883 115.4 37.3 -65.7 -36.7 -2.5 -18.5 -8.3 202 243 A L H < S+ 0 0 0 -4,-1.9 -1,-0.2 -3,-0.1 82,-0.2 0.611 135.4 20.1 -91.2 -17.7 -2.4 -18.5 -4.5 203 244 A S H < S- 0 0 0 -4,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.552 86.9-134.0-122.0 -22.7 -3.7 -14.9 -3.9 204 245 A G S < S+ 0 0 2 -4,-2.6 87,-0.2 -5,-0.4 -4,-0.2 0.600 76.2 97.1 72.0 12.5 -5.4 -13.9 -7.1 205 246 A C S S- 0 0 36 -6,-0.4 -1,-0.2 86,-0.0 -2,-0.2 -0.986 80.3-111.3-131.1 141.1 -3.6 -10.5 -7.0 206 247 A P - 0 0 11 0, 0.0 3,-0.1 0, 0.0 -9,-0.1 -0.433 18.2-138.9 -66.0 139.3 -0.3 -9.4 -8.8 207 248 A P S S+ 0 0 15 0, 0.0 2,-0.5 0, 0.0 19,-0.2 0.855 97.8 43.9 -67.6 -30.2 2.6 -8.9 -6.4 208 249 A F S S+ 0 0 0 -34,-0.2 2,-0.3 17,-0.1 8,-0.1 -0.961 83.4 153.5-118.8 112.2 3.6 -5.8 -8.5 209 250 A N + 0 0 65 -2,-0.5 2,-0.3 -3,-0.1 10,-0.1 -0.851 10.9 146.5-139.5 166.8 0.6 -3.6 -9.3 210 251 A G - 0 0 28 -2,-0.3 6,-0.1 8,-0.0 -2,-0.0 -0.960 56.4 -81.6 171.5-179.8 -0.5 -0.1 -10.1 211 252 A A S S+ 0 0 68 -2,-0.3 2,-0.3 210,-0.0 213,-0.2 0.613 103.6 14.5 -85.3 -14.9 -2.9 2.0 -12.2 212 253 A N S > S- 0 0 51 1,-0.1 4,-1.7 211,-0.1 3,-0.2 -0.922 88.3 -89.1-151.0 170.5 -1.1 2.0 -15.5 213 254 A E H > S+ 0 0 48 208,-0.5 4,-2.1 -2,-0.3 3,-0.2 0.921 122.1 50.0 -49.9 -47.9 1.8 0.2 -17.3 214 255 A Y H > S+ 0 0 147 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.858 107.2 52.0 -70.6 -35.6 4.4 2.5 -16.0 215 256 A D H > S+ 0 0 58 2,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.840 109.2 51.6 -63.2 -37.1 3.4 2.4 -12.3 216 257 A I H X S+ 0 0 8 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.933 109.5 49.3 -63.6 -47.4 3.6 -1.4 -12.5 217 258 A L H X S+ 0 0 32 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.854 106.6 56.3 -61.6 -34.3 7.1 -1.3 -14.0 218 259 A K H X S+ 0 0 91 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.908 110.1 46.1 -65.1 -38.5 8.2 1.1 -11.2 219 260 A K H X S+ 0 0 97 -4,-1.7 4,-1.8 2,-0.2 5,-0.4 0.895 111.9 50.0 -68.2 -44.8 7.1 -1.5 -8.7 220 261 A V H < S+ 0 0 0 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.917 108.8 52.3 -59.8 -44.0 8.8 -4.4 -10.5 221 262 A E H < S+ 0 0 83 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.859 108.9 49.6 -66.4 -37.1 12.1 -2.5 -10.7 222 263 A K H < S- 0 0 154 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.850 97.2-150.2 -66.6 -36.4 12.0 -1.8 -7.0 223 264 A G < + 0 0 13 -4,-1.8 2,-0.4 1,-0.2 -3,-0.1 0.456 44.1 136.9 87.7 -0.2 11.4 -5.5 -6.4 224 265 A K + 0 0 93 -5,-0.4 2,-0.3 25,-0.0 -1,-0.2 -0.661 17.6 151.9 -89.7 135.0 9.4 -5.1 -3.1 225 266 A Y - 0 0 51 -2,-0.4 2,-0.3 -17,-0.1 -17,-0.1 -0.867 23.5-144.7-145.9 175.7 6.3 -7.1 -2.5 226 267 A T - 0 0 80 -2,-0.3 3,-0.1 -19,-0.2 -2,-0.0 -0.943 21.3-144.2-144.3 164.4 4.4 -8.5 0.5 227 268 A F + 0 0 33 -2,-0.3 5,-0.1 1,-0.1 13,-0.0 -0.068 67.8 112.0-115.2 30.2 2.3 -11.4 1.9 228 269 A E + 0 0 164 4,-0.1 -1,-0.1 3,-0.1 5,-0.0 0.402 39.9 117.0 -90.5 3.8 0.0 -9.3 4.1 229 270 A L S > S- 0 0 59 1,-0.1 3,-1.9 -3,-0.1 4,-0.3 -0.497 76.9-120.3 -67.9 142.6 -3.1 -9.9 2.0 230 271 A P G > S+ 0 0 107 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.865 108.7 63.7 -56.7 -35.3 -5.6 -11.7 4.2 231 272 A Q G 3 S+ 0 0 11 1,-0.3 3,-0.4 2,-0.2 53,-0.1 0.550 86.7 71.9 -72.1 -6.0 -5.8 -14.7 1.9 232 273 A W G X S+ 0 0 2 -3,-1.9 3,-1.6 1,-0.2 -1,-0.3 0.689 81.5 73.0 -75.0 -19.2 -2.1 -15.6 2.5 233 274 A K T < S+ 0 0 90 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.813 94.1 54.4 -62.9 -30.3 -3.0 -16.8 6.0 234 275 A K T 3 S+ 0 0 108 -3,-0.4 2,-0.4 -4,-0.3 -1,-0.3 0.458 94.3 94.2 -78.1 -4.0 -4.6 -19.8 4.3 235 276 A V S < S- 0 0 9 -3,-1.6 5,-0.1 1,-0.1 -3,-0.0 -0.777 80.5-108.6-103.1 136.1 -1.3 -20.7 2.4 236 277 A S > - 0 0 22 -2,-0.4 4,-1.4 1,-0.1 3,-0.3 -0.141 20.9-127.2 -53.6 146.4 1.4 -23.1 3.5 237 278 A E H > S+ 0 0 115 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.826 108.8 63.7 -60.3 -35.7 4.8 -21.6 4.7 238 279 A S H > S+ 0 0 18 2,-0.2 4,-1.9 1,-0.2 27,-0.3 0.857 100.1 50.0 -57.0 -42.0 6.5 -23.9 2.1 239 280 A A H > S+ 0 0 0 -3,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.941 109.0 51.4 -67.6 -47.2 4.8 -22.2 -0.8 240 281 A K H X S+ 0 0 30 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.779 108.1 54.3 -57.2 -30.8 5.8 -18.7 0.4 241 282 A D H X S+ 0 0 39 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.906 107.8 47.3 -74.4 -43.1 9.4 -19.9 0.7 242 283 A L H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 3,-0.4 0.942 110.7 53.7 -61.8 -45.1 9.5 -21.1 -2.9 243 284 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 3,-0.3 0.944 106.4 51.1 -56.2 -50.1 8.0 -17.8 -3.9 244 285 A R H < S+ 0 0 99 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.814 111.0 49.7 -55.0 -36.8 10.7 -15.7 -2.1 245 286 A K H >< S+ 0 0 86 -4,-1.6 10,-1.6 -3,-0.4 3,-0.7 0.841 113.2 44.8 -72.6 -36.8 13.4 -17.8 -3.9 246 287 A M H 3< S+ 0 0 0 -4,-2.3 -2,-0.2 -3,-0.3 -51,-0.2 0.843 114.5 49.8 -72.4 -36.5 11.8 -17.3 -7.3 247 288 A L T 3< S+ 0 0 6 -4,-2.8 2,-0.3 -5,-0.2 -1,-0.2 0.006 77.3 138.8 -92.3 27.8 11.3 -13.6 -6.7 248 289 A T < - 0 0 42 -3,-0.7 6,-0.2 1,-0.1 -3,-0.1 -0.592 51.2-139.9 -75.2 133.4 14.9 -13.0 -5.5 249 290 A Y S S+ 0 0 91 -2,-0.3 -70,-0.2 4,-0.1 -1,-0.1 0.951 84.3 63.8 -65.7 -53.6 16.1 -9.7 -7.0 250 291 A V S >> S- 0 0 75 1,-0.1 3,-1.7 -3,-0.1 4,-0.8 -0.596 77.9-145.5 -76.1 117.4 19.7 -10.6 -8.0 251 292 A P G >4 S+ 0 0 26 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.833 96.0 59.3 -59.4 -37.2 19.5 -13.3 -10.7 252 293 A S G 34 S+ 0 0 94 1,-0.2 -2,-0.0 -3,-0.0 -3,-0.0 0.748 110.7 44.3 -62.1 -21.4 22.6 -15.1 -9.6 253 294 A M G <4 S+ 0 0 139 -3,-1.7 -1,-0.2 2,-0.1 2,-0.1 0.574 93.2 101.3 -96.9 -12.3 21.0 -15.6 -6.1 254 295 A R S << S- 0 0 3 -4,-0.8 -8,-0.2 -3,-0.8 -9,-0.1 -0.477 83.4-101.0 -76.9 142.9 17.5 -16.6 -7.5 255 296 A I - 0 0 29 -10,-1.6 -1,-0.1 -13,-0.2 -64,-0.1 -0.263 37.4-116.2 -57.7 145.8 16.7 -20.3 -7.5 256 297 A S > - 0 0 33 1,-0.1 4,-2.2 -65,-0.0 5,-0.1 -0.400 21.4-114.4 -78.0 159.9 17.1 -22.2 -10.9 257 298 A A H > S+ 0 0 3 2,-0.2 4,-1.9 1,-0.2 -136,-0.2 0.933 118.1 52.0 -54.3 -49.3 14.1 -23.8 -12.6 258 299 A R H > S+ 0 0 111 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.911 111.1 45.0 -58.7 -47.4 15.5 -27.2 -12.0 259 300 A D H >4 S+ 0 0 89 1,-0.2 3,-0.7 2,-0.2 4,-0.3 0.861 106.0 61.3 -64.9 -35.8 16.0 -26.6 -8.3 260 301 A A H >< S+ 0 0 0 -4,-2.2 3,-1.8 1,-0.2 6,-0.3 0.907 98.2 58.9 -59.1 -39.6 12.5 -25.1 -8.0 261 302 A L H 3< S+ 0 0 32 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.817 106.6 47.9 -52.5 -39.3 11.2 -28.5 -9.2 262 303 A D T << S+ 0 0 77 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.380 83.4 126.9 -83.3 1.4 12.8 -30.2 -6.2 263 304 A H S X> S- 0 0 14 -3,-1.8 4,-2.3 -4,-0.3 3,-1.1 -0.360 72.7-116.0 -67.9 142.0 11.6 -27.7 -3.7 264 305 A E H 3> S+ 0 0 110 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.826 114.1 56.4 -39.0 -48.1 9.7 -29.2 -0.6 265 306 A W H 3> S+ 0 0 0 -27,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.865 110.5 43.0 -57.0 -42.8 6.4 -27.4 -1.7 266 307 A I H <> S+ 0 0 2 -3,-1.1 4,-0.8 -6,-0.3 -1,-0.2 0.888 115.7 49.3 -71.5 -39.1 6.5 -29.0 -5.1 267 308 A Q H < S+ 0 0 93 -4,-2.3 -2,-0.2 1,-0.2 4,-0.2 0.903 117.0 42.5 -67.1 -39.1 7.5 -32.4 -3.7 268 309 A T H < S+ 0 0 45 -4,-3.2 3,-0.5 -5,-0.2 -2,-0.2 0.868 116.8 40.6 -72.8 -46.8 4.7 -32.2 -1.0 269 310 A Y H < S+ 0 0 27 -4,-2.0 -158,-0.2 -5,-0.2 -159,-0.2 0.389 107.8 60.0 -94.8 3.1 1.6 -30.9 -2.9 270 311 A T S < S+ 0 0 32 -4,-0.8 2,-0.8 -3,-0.2 -1,-0.2 0.350 70.1 110.2-109.0 0.0 2.1 -32.9 -6.1 271 312 A K - 0 0 115 -3,-0.5 -4,-0.0 -4,-0.2 -164,-0.0 -0.726 69.8-142.4 -71.0 111.3 1.8 -36.3 -4.4 272 313 A E S S+ 0 0 147 -2,-0.8 -1,-0.2 1,-0.2 -165,-0.0 0.699 87.2 36.4 -55.3 -28.4 -1.6 -37.3 -5.9 273 314 A Q S S+ 0 0 155 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.955 88.2 87.7 -91.8 -59.9 -2.9 -38.9 -2.7 274 315 A I + 0 0 102 1,-0.1 2,-0.5 2,-0.0 3,-0.2 -0.231 37.9 171.6 -60.8 106.2 -1.7 -37.1 0.5 275 316 A S + 0 0 85 -2,-0.3 3,-0.4 1,-0.2 -1,-0.1 -0.574 12.9 159.3-104.1 64.4 -4.2 -34.3 1.4 276 317 A V S S- 0 0 114 -2,-0.5 2,-0.2 1,-0.3 -1,-0.2 0.805 81.5 -10.2 -60.0 -33.9 -2.5 -33.7 4.8 277 318 A D S S+ 0 0 114 -3,-0.2 -1,-0.3 2,-0.1 -3,-0.0 -0.627 78.6 160.7-163.9 109.6 -4.1 -30.2 4.9 278 319 A V + 0 0 48 -3,-0.4 2,-0.1 -2,-0.2 -173,-0.0 -0.625 6.4 171.1-139.0 75.2 -5.9 -28.9 1.7 279 320 A P - 0 0 56 0, 0.0 -173,-0.6 0, 0.0 2,-0.4 -0.428 38.5-106.4 -77.9 162.7 -8.4 -26.1 2.0 280 321 A S B -I 105 0D 39 -175,-0.1 2,-1.5 -2,-0.1 -175,-0.2 -0.736 20.8-132.1 -93.2 136.2 -9.8 -24.3 -1.1 281 322 A L > + 0 0 5 -177,-2.8 4,-1.8 -2,-0.4 -1,-0.0 -0.549 37.8 165.6 -93.0 74.2 -8.6 -20.8 -1.8 282 323 A D H > S+ 0 0 102 -2,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.826 71.7 48.6 -63.4 -43.9 -12.0 -19.2 -2.3 283 324 A N H > S+ 0 0 58 -3,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.934 110.2 54.0 -62.7 -44.9 -10.9 -15.5 -2.2 284 325 A A H > S+ 0 0 1 1,-0.2 4,-2.7 -82,-0.2 -2,-0.2 0.903 106.3 50.8 -55.8 -46.0 -8.0 -16.2 -4.6 285 326 A I H X S+ 0 0 7 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.886 112.6 46.4 -66.5 -35.0 -10.3 -17.8 -7.2 286 327 A L H X S+ 0 0 96 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.853 111.2 51.3 -76.2 -36.8 -12.6 -14.8 -7.1 287 328 A N H X S+ 0 0 24 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.912 110.5 50.3 -59.9 -44.4 -9.7 -12.3 -7.2 288 329 A I H X S+ 0 0 0 -4,-2.7 4,-3.3 1,-0.2 5,-0.2 0.908 108.4 51.9 -62.3 -43.0 -8.4 -14.1 -10.3 289 330 A R H X S+ 0 0 95 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.869 113.7 44.7 -61.1 -35.8 -11.9 -14.0 -12.0 290 331 A Q H X S+ 0 0 130 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.916 114.0 49.0 -71.9 -43.4 -11.9 -10.2 -11.3 291 332 A F H X S+ 0 0 23 -4,-3.0 4,-2.5 -87,-0.2 -2,-0.2 0.961 113.6 46.3 -58.5 -50.5 -8.4 -9.8 -12.5 292 333 A Q H X S+ 0 0 15 -4,-3.3 4,-2.4 1,-0.2 -1,-0.2 0.877 111.4 50.6 -62.2 -44.7 -9.1 -11.8 -15.7 293 334 A G H X S+ 0 0 17 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.905 110.8 50.3 -62.7 -41.0 -12.3 -10.0 -16.5 294 335 A T H X S+ 0 0 12 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.957 112.1 46.3 -61.2 -51.6 -10.6 -6.6 -16.1 295 336 A Q H X S+ 0 0 18 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.889 113.8 49.1 -57.1 -42.9 -7.7 -7.6 -18.4 296 337 A K H X S+ 0 0 51 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.878 110.6 49.5 -69.4 -36.1 -10.1 -9.0 -21.0 297 338 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.926 111.4 48.5 -70.5 -41.5 -12.4 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