==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CHAPERONE 13-MAR-10 2X8X . COMPND 2 MOLECULE: TLR1789 PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOSYNECHOCOCCUS ELONGATUS; . AUTHOR T.ARNOLD,K.ZETH,D.LINKE . 235 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13773.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 9.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 16.6 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 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 19 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 1 0 1 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 3 1 0 0 1 0 0 0 1 1 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 3 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 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 67 X D 0 0 179 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 51.0 72.1 38.6 89.4 2 68 X E + 0 0 159 1,-0.0 35,-0.1 34,-0.0 2,-0.1 -0.787 360.0 43.4-115.8 160.5 72.4 41.7 91.6 3 69 X P - 0 0 107 0, 0.0 34,-0.4 0, 0.0 2,-0.3 0.769 51.4-165.0 -98.9 176.0 71.1 43.2 94.1 4 70 X K - 0 0 165 32,-0.1 2,-0.4 -2,-0.1 32,-0.2 -0.861 3.1-162.6-119.3 142.1 70.1 41.3 97.3 5 71 X V E -A 35 0A 72 30,-2.8 30,-2.7 -2,-0.3 2,-0.4 -0.988 18.4-126.9-129.9 139.9 67.8 42.6 100.2 6 72 X L E -A 34 0A 115 -2,-0.4 61,-0.6 28,-0.2 2,-0.4 -0.729 25.9-141.0 -84.8 131.2 67.3 41.3 103.8 7 73 X I E -b 67 0B 3 26,-2.6 25,-3.2 -2,-0.4 26,-0.2 -0.721 20.6-177.9 -99.5 132.0 63.7 40.6 104.8 8 74 X A E S+ 0 0 30 59,-3.0 2,-0.3 -2,-0.4 60,-0.2 0.763 70.7 6.1 -94.0 -36.2 62.2 41.4 108.2 9 75 X E E -b 68 0B 75 58,-1.8 60,-2.7 21,-0.1 2,-0.4 -0.994 54.3-153.8-148.7 154.2 58.6 40.1 107.8 10 76 X V E -b 69 0B 15 -2,-0.3 2,-0.4 58,-0.2 60,-0.2 -0.995 17.7-176.6-125.5 126.0 56.5 38.2 105.4 11 77 X V E -b 70 0B 46 58,-3.1 60,-2.8 -2,-0.4 2,-0.5 -0.974 16.3-149.4-122.0 146.0 52.8 38.7 105.3 12 78 X V E -b 71 0B 9 -2,-0.4 2,-0.4 58,-0.2 60,-0.2 -0.971 19.3-169.2-108.2 123.1 50.1 36.9 103.2 13 79 X E E +b 72 0B 104 58,-2.4 60,-2.8 -2,-0.5 3,-0.1 -0.957 60.2 23.3-113.7 136.8 47.0 39.0 102.3 14 80 X G S S+ 0 0 54 -2,-0.4 2,-0.2 1,-0.3 -1,-0.1 0.371 87.8 116.8 103.8 -1.2 43.7 37.9 100.8 15 81 X A - 0 0 21 -3,-0.1 -1,-0.3 59,-0.1 -3,-0.0 -0.668 62.0-124.9 -98.5 150.9 43.8 34.2 101.7 16 82 X T > - 0 0 77 -2,-0.2 4,-1.7 -3,-0.1 3,-0.4 -0.474 41.2 -98.6 -83.4 168.8 41.4 32.3 103.9 17 83 X P H >> S+ 0 0 94 0, 0.0 4,-1.4 0, 0.0 3,-0.8 0.935 121.4 55.9 -62.0 -47.7 43.0 30.4 106.8 18 84 X E H 3> S+ 0 0 85 1,-0.3 4,-0.7 2,-0.2 3,-0.1 0.870 116.6 38.2 -42.5 -45.5 43.1 26.9 105.1 19 85 X L H 3> S+ 0 0 11 -3,-0.4 4,-1.7 1,-0.2 -1,-0.3 0.680 102.2 70.3 -83.5 -23.7 45.0 28.5 102.1 20 86 X E H - 0 0 100 -2,-0.4 3,-1.8 -23,-0.0 -23,-0.3 -0.851 46.8 -85.0-124.4 159.5 61.2 34.0 105.1 31 97 X P T 3 S+ 0 0 80 0, 0.0 -23,-0.2 0, 0.0 3,-0.1 -0.559 121.2 28.7 -60.6 129.6 61.9 36.7 107.8 32 98 X G T 3 S+ 0 0 61 -25,-3.2 2,-0.2 1,-0.4 -24,-0.1 0.304 98.5 115.9 98.2 -5.7 65.7 36.7 108.1 33 99 X S < - 0 0 34 -3,-1.8 -26,-2.6 -26,-0.2 2,-0.5 -0.627 62.6-129.0 -99.4 151.5 66.3 35.6 104.5 34 100 X T E +A 6 0A 74 -28,-0.2 2,-0.3 -2,-0.2 -28,-0.2 -0.896 35.2 177.8 -96.4 126.8 68.1 37.5 101.7 35 101 X T E -A 5 0A 3 -30,-2.7 -30,-2.8 -2,-0.5 2,-0.3 -0.827 20.8-148.6-126.0 162.9 66.2 37.7 98.4 36 102 X T > - 0 0 20 -2,-0.3 4,-1.8 -32,-0.2 5,-0.2 -0.772 39.3-100.9-113.5 172.9 66.4 39.2 94.9 37 103 X R H > S+ 0 0 80 -34,-0.4 4,-2.6 -2,-0.3 5,-0.1 0.932 122.7 54.9 -51.6 -51.1 63.6 40.4 92.5 38 104 X T H > S+ 0 0 84 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.890 106.7 48.9 -50.2 -50.0 63.9 37.1 90.6 39 105 X Q H > S+ 0 0 60 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.859 109.9 51.0 -65.5 -34.5 63.3 35.0 93.7 40 106 X L H X S+ 0 0 25 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.929 110.0 50.8 -67.2 -45.2 60.3 37.0 94.6 41 107 X Q H X S+ 0 0 109 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.930 109.3 50.7 -52.6 -49.5 59.0 36.4 91.1 42 108 X Q H X S+ 0 0 102 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.863 107.3 55.0 -58.1 -40.2 59.7 32.6 91.5 43 109 X D H X S+ 0 0 6 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.887 108.1 47.3 -58.8 -42.3 57.7 32.7 94.8 44 110 X T H X S+ 0 0 13 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.892 110.9 53.0 -68.5 -36.9 54.6 34.3 93.0 45 111 X N H X S+ 0 0 85 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.935 109.3 49.3 -57.5 -48.7 55.0 31.6 90.3 46 112 X A H < S+ 0 0 37 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.881 111.8 47.8 -60.0 -40.4 55.0 28.8 93.0 47 113 X I H >< S+ 0 0 0 -4,-2.1 3,-1.2 1,-0.2 5,-0.4 0.907 112.4 48.8 -66.4 -42.8 51.9 30.2 94.6 48 114 X F H >< S+ 0 0 97 -4,-2.5 3,-2.0 1,-0.2 5,-0.4 0.917 102.8 62.8 -62.6 -39.3 50.2 30.5 91.3 49 115 X A T 3< S+ 0 0 52 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.607 85.0 76.1 -62.5 -10.7 51.2 26.9 90.4 50 116 X T T < S- 0 0 21 -3,-1.2 -1,-0.3 -4,-0.4 60,-0.2 0.779 100.3-132.5 -72.4 -24.4 49.1 25.6 93.4 51 117 X G S < S+ 0 0 10 -3,-2.0 58,-2.5 -4,-0.4 -2,-0.1 0.362 80.7 98.7 93.3 -2.8 46.0 26.3 91.3 52 118 X F + 0 0 39 -5,-0.4 24,-2.4 56,-0.2 2,-0.5 0.464 66.6 77.9 -90.8 -5.1 43.9 28.1 93.9 53 119 X F E -C 75 0B 1 -5,-0.4 -2,-0.1 22,-0.3 3,-0.1 -0.914 48.1-168.6-124.7 129.9 44.6 31.8 92.9 54 120 X A E S+ 0 0 25 20,-2.6 2,-0.3 -2,-0.5 -1,-0.1 0.723 87.4 11.3 -73.4 -24.7 43.3 34.0 90.1 55 121 X D E -C 74 0B 73 19,-1.3 19,-2.0 2,-0.0 2,-0.3 -0.989 61.2-172.1-160.3 140.4 46.0 36.6 90.8 56 122 X V E +C 73 0B 17 -2,-0.3 2,-0.4 17,-0.2 17,-0.2 -0.963 8.6 173.9-141.5 125.4 49.3 36.8 92.8 57 123 X N E -C 72 0B 82 15,-2.6 15,-3.4 -2,-0.3 2,-0.5 -0.996 20.7-147.5-131.6 142.8 51.5 39.9 93.5 58 124 X A E -C 71 0B 31 -2,-0.4 13,-0.2 13,-0.2 -2,-0.0 -0.916 20.5-173.5-103.4 125.9 54.6 40.3 95.7 59 125 X V E -C 70 0B 71 11,-3.4 11,-3.1 -2,-0.5 2,-0.5 -0.971 9.9-155.6-129.6 117.2 54.8 43.8 97.2 60 126 X P E +C 69 0B 83 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.837 18.5 170.5 -90.2 130.0 57.9 45.1 99.3 61 127 X R E -C 68 0B 51 7,-2.0 7,-2.6 -2,-0.5 2,-0.5 -0.918 35.5-112.4-129.9 158.0 57.4 48.0 101.8 62 128 X D E +C 67 0B 143 -2,-0.3 5,-0.2 5,-0.2 3,-0.0 -0.821 40.1 178.2 -90.3 123.6 59.7 49.6 104.4 63 129 X T E > -C 66 0B 44 3,-4.2 3,-0.5 -2,-0.5 -54,-0.0 -0.656 47.9 -97.7-116.2 174.3 58.4 49.0 108.0 64 130 X P T 3 S+ 0 0 148 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.867 128.1 51.1 -60.1 -35.2 59.8 49.9 111.5 65 131 X L T 3 S- 0 0 130 1,-0.2 2,-0.3 -3,-0.0 -3,-0.0 0.743 124.5-101.4 -62.1 -32.1 61.2 46.3 111.6 66 132 X G E < S+ C 0 63B 30 -3,-0.5 -3,-4.2 -58,-0.0 2,-0.4 -0.993 80.4 6.3 139.5-139.8 62.9 46.7 108.1 67 133 X V E -bC 7 62B 26 -61,-0.6 -59,-3.0 -2,-0.3 -58,-1.8 -0.675 59.4-161.4 -82.5 126.3 61.5 45.2 104.8 68 134 X R E -bC 9 61B 4 -7,-2.6 -7,-2.0 -2,-0.4 2,-0.6 -0.885 5.2-154.5 -94.5 131.4 58.1 43.6 104.7 69 135 X I E -bC 10 60B 2 -60,-2.7 -58,-3.1 -2,-0.5 2,-0.6 -0.973 11.9-166.6 -99.7 121.6 57.2 41.3 101.8 70 136 X T E -bC 11 59B 24 -11,-3.1 -11,-3.4 -2,-0.6 2,-0.8 -0.954 7.7-156.8-104.7 119.9 53.5 41.3 101.3 71 137 X F E -bC 12 58B 0 -60,-2.8 -58,-2.4 -2,-0.6 2,-0.6 -0.850 11.0-157.8 -89.3 107.7 52.1 38.5 99.0 72 138 X V E -bC 13 57B 56 -15,-3.4 -15,-2.6 -2,-0.8 2,-0.3 -0.822 15.9-178.0 -94.3 123.9 48.8 39.7 97.8 73 139 X V E - C 0 56B 6 -60,-2.8 -17,-0.2 -2,-0.6 -20,-0.0 -0.857 21.6-163.9-125.7 143.7 46.7 36.8 96.6 74 140 X R E - C 0 55B 152 -19,-2.0 -20,-2.6 -2,-0.3 -19,-1.3 -0.957 22.8-153.2-132.1 96.1 43.1 36.7 95.1 75 141 X P E - C 0 53B 34 0, 0.0 -22,-0.3 0, 0.0 3,-0.1 -0.362 24.3-100.8 -66.0 157.9 41.8 33.1 95.4 76 142 X Y - 0 0 37 -24,-2.4 3,-0.1 31,-0.4 -21,-0.0 -0.428 55.9 -90.6 -67.2 159.5 39.3 31.7 93.0 77 143 X P - 0 0 37 0, 0.0 30,-2.6 0, 0.0 2,-0.2 -0.202 49.0 -84.2 -66.1 162.6 35.7 31.7 94.6 78 144 X V B -D 106 0C 47 28,-0.3 2,-0.5 1,-0.1 28,-0.3 -0.524 55.9-110.0 -63.0 132.3 34.4 28.8 96.7 79 145 X L + 0 0 1 26,-2.7 25,-3.4 23,-0.4 26,-0.3 -0.586 46.4 165.4 -74.1 123.4 32.9 26.4 94.1 80 146 X R - 0 0 151 63,-3.4 2,-0.3 -2,-0.5 64,-0.2 0.675 61.1 -9.9-108.5 -24.8 29.1 26.3 94.3 81 147 X A E -e 144 0D 33 62,-1.4 64,-2.9 2,-0.0 2,-0.4 -0.968 46.2-145.5-169.2 153.0 28.1 24.6 91.0 82 148 X V E -e 145 0D 0 -2,-0.3 2,-0.3 62,-0.2 64,-0.2 -0.999 24.9-179.8-128.5 128.0 29.4 23.3 87.7 83 149 X Q E -e 146 0D 90 62,-2.9 64,-2.4 -2,-0.4 2,-0.4 -0.877 12.1-146.8-125.2 154.4 26.9 23.6 84.7 84 150 X V E -e 147 0D 16 -2,-0.3 2,-0.4 62,-0.2 64,-0.2 -0.953 2.9-153.1-128.0 146.9 27.5 22.6 81.1 85 151 X A E S+e 148 0D 49 62,-2.6 64,-2.2 -2,-0.4 -2,-0.0 -0.949 77.3 25.2-112.3 141.1 26.3 23.9 77.7 86 152 X G S S+ 0 0 44 -2,-0.4 65,-0.5 1,-0.3 2,-0.2 0.526 85.3 140.7 93.9 9.0 25.9 21.7 74.5 87 153 X N + 0 0 46 -3,-0.2 -1,-0.3 1,-0.1 5,-0.1 -0.581 14.0 147.1 -88.1 150.8 25.4 18.5 76.3 88 154 X Q S S+ 0 0 91 -2,-0.2 -1,-0.1 3,-0.1 4,-0.1 0.401 82.6 30.7-141.4 -69.3 23.0 15.6 75.4 89 155 X V S S+ 0 0 42 2,-0.1 2,-0.6 1,-0.0 -2,-0.1 0.741 114.2 69.3 -74.4 -24.0 24.4 12.2 76.3 90 156 X L S S- 0 0 0 4,-0.0 2,-0.3 3,-0.0 59,-0.1 -0.860 85.2-150.5 -84.5 115.9 26.3 13.8 79.2 91 157 X T >> - 0 0 63 -2,-0.6 4,-2.0 1,-0.1 3,-0.6 -0.646 22.8-121.0 -90.7 151.0 23.6 14.8 81.6 92 158 X Q H 3> S+ 0 0 51 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.867 116.0 58.5 -51.1 -36.6 23.7 17.7 84.0 93 159 X E H 3> S+ 0 0 133 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.849 103.7 49.5 -64.1 -37.2 23.3 15.1 86.8 94 160 X K H <> S+ 0 0 63 -3,-0.6 4,-2.6 2,-0.2 -1,-0.2 0.889 110.0 51.6 -66.5 -41.7 26.4 13.2 85.7 95 161 X V H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.935 109.0 51.3 -56.4 -42.8 28.3 16.6 85.7 96 162 X N H X S+ 0 0 72 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.905 110.6 48.5 -64.5 -43.0 27.0 17.2 89.3 97 163 X E H < S+ 0 0 128 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.931 109.8 51.2 -63.3 -47.2 28.3 13.8 90.4 98 164 X I H < S+ 0 0 16 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.941 120.2 35.3 -52.9 -42.6 31.8 14.3 88.8 99 165 X F H >X S+ 0 0 0 -4,-2.1 3,-2.3 1,-0.2 4,-0.6 0.602 86.4 101.8 -96.7 -10.5 32.3 17.6 90.5 100 166 X A G >< S+ 0 0 58 -4,-1.8 3,-1.1 1,-0.3 -1,-0.2 0.788 77.4 59.6 -40.0 -42.8 30.4 16.9 93.9 101 167 X P G 34 S+ 0 0 92 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.747 107.4 47.0 -65.8 -18.5 33.7 16.4 95.9 102 168 X Q G X4 S+ 0 0 12 -3,-2.3 3,-1.3 -4,-0.1 -23,-0.4 0.552 84.1 108.2 -92.7 -14.3 34.9 19.9 95.0 103 169 X I T << S+ 0 0 67 -3,-1.1 -23,-0.2 -4,-0.6 3,-0.1 -0.467 77.1 28.8 -75.4 134.5 31.7 21.9 95.8 104 170 X G T 3 S+ 0 0 46 -25,-3.4 2,-0.3 1,-0.3 -1,-0.2 0.404 105.2 79.4 97.1 1.0 32.0 24.0 99.0 105 171 X R S < S- 0 0 113 -3,-1.3 -26,-2.7 -26,-0.3 -1,-0.3 -0.917 96.9 -69.5-133.1 167.1 35.7 24.8 98.9 106 172 X T B -D 78 0C 21 -2,-0.3 -28,-0.3 -28,-0.3 2,-0.2 -0.182 61.0-107.3 -51.6 137.4 37.8 27.2 97.0 107 173 X L - 0 0 4 -30,-2.6 2,-0.5 -55,-0.1 -31,-0.4 -0.462 31.3-159.7 -69.9 138.8 37.9 26.2 93.4 108 174 X N > - 0 0 5 -2,-0.2 4,-2.6 1,-0.1 -56,-0.2 -0.986 10.9-150.2-119.5 121.5 41.3 24.7 92.3 109 175 X L H > S+ 0 0 62 -58,-2.5 4,-1.8 -2,-0.5 5,-0.1 0.802 97.3 55.5 -68.5 -26.4 41.9 24.8 88.5 110 176 X R H > S+ 0 0 164 2,-0.2 4,-1.9 -60,-0.2 -1,-0.2 0.933 111.1 44.7 -65.0 -46.5 44.1 21.7 88.6 111 177 X E H > S+ 0 0 61 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.893 111.5 54.0 -62.8 -40.0 41.2 19.7 90.3 112 178 X L H X S+ 0 0 2 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.894 107.1 51.0 -56.9 -44.2 38.8 21.3 87.8 113 179 X Q H X S+ 0 0 86 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.875 105.9 55.2 -64.4 -36.5 41.0 20.0 85.0 114 180 X A H X S+ 0 0 48 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.936 109.8 47.2 -61.3 -41.8 40.9 16.5 86.6 115 181 X G H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.873 108.4 53.7 -63.3 -38.1 37.1 16.7 86.4 116 182 X I H X S+ 0 0 9 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.940 107.3 53.0 -60.7 -39.6 37.2 17.9 82.8 117 183 X E H X S+ 0 0 83 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.860 104.7 54.6 -65.2 -33.8 39.3 14.8 82.2 118 184 X K H X S+ 0 0 99 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.854 107.6 50.4 -63.3 -37.1 36.6 12.6 83.8 119 185 X I H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.950 110.7 47.4 -66.0 -46.0 34.1 14.1 81.4 120 186 X N H X S+ 0 0 22 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.863 112.1 52.1 -65.7 -32.0 36.3 13.3 78.3 121 187 X T H X S+ 0 0 46 -4,-2.0 4,-2.8 -5,-0.2 5,-0.3 0.899 104.1 56.1 -70.4 -40.4 36.8 9.8 79.7 122 188 X F H X S+ 0 0 42 -4,-2.2 4,-1.6 1,-0.2 6,-0.3 0.967 111.9 43.5 -54.1 -49.2 33.0 9.4 80.1 123 189 X Y H <>S+ 0 0 0 -4,-2.3 5,-2.1 1,-0.2 4,-0.4 0.952 116.7 45.6 -58.1 -51.0 32.7 10.1 76.3 124 190 X R H ><5S+ 0 0 137 -4,-2.3 3,-0.7 1,-0.2 -1,-0.2 0.874 113.5 47.2 -66.4 -38.7 35.6 8.0 75.2 125 191 X D H 3<5S+ 0 0 126 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.758 110.4 52.4 -76.4 -26.2 34.8 4.9 77.3 126 192 X N T 3<5S- 0 0 89 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.414 122.0-104.5 -90.0 2.2 31.1 4.9 76.3 127 193 X G T < 5S+ 0 0 8 -3,-0.7 65,-2.7 -4,-0.4 2,-2.2 0.439 79.6 133.2 93.6 0.8 32.1 5.0 72.6 128 194 X Y > < - 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