==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUL-01 1JJF . COMPND 2 MOLECULE: ENDO-1,4-BETA-XYLANASE Z; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR F.D.SCHUBOT,I.A.KATAEVA,D.L.BLUM,A.K.SHAH,L.G.LJUNGDAHL, . 255 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10490.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 5.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 3.9 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 1 0 1 0 1 0 1 2 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 1 0 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 PARALLEL BRIDGES PER LADDER . 0 0 0 1 0 0 0 0 1 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 0 0 0 0 0 1 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 30 A S 0 0 152 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.2 47.6 27.2 45.8 2 31 A L + 0 0 41 1,-0.0 2,-0.1 2,-0.0 3,-0.0 -0.934 360.0 41.0-127.7 151.6 44.4 27.4 47.9 3 32 A P S S+ 0 0 27 0, 0.0 2,-0.3 0, 0.0 236,-0.1 0.563 81.3 142.8 -76.5 159.1 43.2 28.4 50.3 4 33 A T - 0 0 63 234,-0.2 238,-0.1 -2,-0.1 -2,-0.0 -0.950 57.2 -79.1-153.4 167.8 44.9 31.8 50.2 5 34 A M - 0 0 108 -2,-0.3 221,-0.0 1,-0.1 0, 0.0 -0.560 55.2-114.6 -74.0 134.6 44.1 35.4 51.0 6 35 A P - 0 0 23 0, 0.0 2,-0.1 0, 0.0 3,-0.1 -0.314 28.6-105.6 -69.9 154.0 42.0 37.0 48.2 7 36 A P > - 0 0 63 0, 0.0 3,-1.9 0, 0.0 0, 0.0 -0.436 47.1 -84.9 -76.5 151.5 43.4 39.9 46.0 8 37 A S T 3 S+ 0 0 118 1,-0.3 4,-0.0 2,-0.1 0, 0.0 -0.280 116.8 29.4 -55.8 138.4 42.1 43.4 46.6 9 38 A G T > S+ 0 0 10 -3,-0.1 3,-1.9 5,-0.0 -1,-0.3 0.330 76.5 122.3 93.7 -8.1 38.9 44.0 44.7 10 39 A Y T < S+ 0 0 24 -3,-1.9 71,-0.3 1,-0.3 72,-0.2 0.794 86.1 37.3 -57.0 -26.9 37.7 40.4 44.9 11 40 A D T 3 S+ 0 0 24 2,-0.1 2,-0.3 70,-0.1 -1,-0.3 0.153 100.4 94.7-112.1 17.0 34.6 41.7 46.6 12 41 A Q S < S- 0 0 118 -3,-1.9 2,-0.2 65,-0.1 69,-0.0 -0.851 84.6-101.5-110.8 146.2 34.1 45.0 44.7 13 42 A V - 0 0 99 -2,-0.3 2,-0.4 1,-0.0 -2,-0.1 -0.488 41.9-150.7 -65.6 127.1 31.9 45.6 41.7 14 43 A R > - 0 0 69 -2,-0.2 3,-1.8 63,-0.1 2,-0.2 -0.865 16.4-111.9-107.3 134.7 34.2 45.5 38.6 15 44 A N T 3 S+ 0 0 170 -2,-0.4 -1,-0.0 1,-0.3 0, 0.0 -0.405 102.4 16.5 -64.0 128.3 33.5 47.4 35.4 16 45 A G T 3 S+ 0 0 59 1,-0.3 -1,-0.3 -2,-0.2 0, 0.0 0.296 91.5 126.1 94.2 -10.8 32.7 45.1 32.5 17 46 A V < - 0 0 19 -3,-1.8 -1,-0.3 1,-0.1 64,-0.1 -0.728 65.4-119.3 -86.5 121.6 32.0 42.1 34.7 18 47 A P - 0 0 79 0, 0.0 2,-0.4 0, 0.0 66,-0.1 -0.329 30.3-139.8 -58.0 135.6 28.5 40.5 34.0 19 48 A R - 0 0 163 24,-0.1 26,-0.2 -6,-0.0 58,-0.1 -0.842 4.4-139.8-105.5 137.2 26.4 40.6 37.1 20 49 A G - 0 0 13 -2,-0.4 2,-0.4 56,-0.3 60,-0.0 -0.276 26.1-110.6 -80.7 174.7 24.1 37.9 38.3 21 50 A Q E -A 42 0A 108 21,-2.1 21,-3.3 22,-0.1 2,-0.6 -0.906 15.9-150.4-113.3 138.7 20.7 38.6 39.8 22 51 A V E -A 41 0A 37 -2,-0.4 2,-0.3 19,-0.2 19,-0.2 -0.941 22.8-171.7-106.5 118.3 19.7 38.2 43.4 23 52 A V E -A 40 0A 38 17,-3.0 17,-2.9 -2,-0.6 2,-0.4 -0.854 20.3-129.5-114.9 148.9 16.0 37.4 43.7 24 53 A N E +A 39 0A 121 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.808 32.5 176.2 -95.9 132.1 13.7 37.1 46.7 25 54 A I E -A 38 0A 19 13,-3.0 13,-1.8 -2,-0.4 2,-0.3 -0.833 17.6-155.6-129.9 168.3 11.6 34.0 47.0 26 55 A S E -A 37 0A 67 -2,-0.3 2,-0.3 11,-0.2 9,-0.1 -0.987 12.0-176.5-142.8 147.0 9.1 32.5 49.5 27 56 A Y E -A 36 0A 5 9,-2.3 9,-3.1 -2,-0.3 2,-0.4 -0.991 31.3-108.0-145.1 149.5 8.2 28.8 50.0 28 57 A F E -A 35 0A 127 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.652 34.2-155.2 -79.4 131.6 5.7 26.9 52.1 29 58 A S E >> -A 34 0A 0 5,-2.5 4,-1.9 -2,-0.4 5,-0.9 -0.932 19.7-166.2-113.0 125.8 7.5 24.9 54.8 30 59 A T T 45S+ 0 0 86 -2,-0.5 -1,-0.1 1,-0.2 85,-0.1 0.627 92.5 64.6 -79.4 -12.6 6.0 21.8 56.4 31 60 A A T 45S+ 0 0 19 1,-0.1 -1,-0.2 3,-0.1 84,-0.1 0.827 121.9 16.2 -77.4 -32.7 8.6 22.2 59.1 32 61 A T T 45S- 0 0 3 2,-0.2 -2,-0.2 -3,-0.2 -1,-0.1 0.499 94.8-131.3-115.9 -10.1 7.2 25.5 60.3 33 62 A N T <5S+ 0 0 108 -4,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.899 76.5 92.8 56.7 42.3 3.8 25.4 58.7 34 63 A S E - 0 0 1 0, 0.0 3,-2.0 0, 0.0 -22,-0.1 -0.153 40.9 -80.5 -60.7 157.5 24.5 33.6 37.8 44 73 A P T 3 S+ 0 0 35 0, 0.0 -24,-0.2 0, 0.0 0, 0.0 -0.383 121.5 23.9 -60.3 133.9 24.9 36.0 34.8 45 74 A G T 3 S+ 0 0 70 1,-0.2 -25,-0.1 -26,-0.2 -26,-0.0 0.499 83.4 176.5 89.4 3.9 23.4 34.3 31.8 46 75 A Y < + 0 0 46 -3,-2.0 2,-0.3 -4,-0.1 -1,-0.2 -0.150 6.1 175.4 -44.7 127.1 21.1 32.0 33.8 47 76 A S > - 0 0 41 3,-0.1 3,-1.3 82,-0.1 82,-0.0 -0.994 40.9-133.4-140.9 146.3 19.0 30.1 31.4 48 77 A K T 3 S+ 0 0 173 -2,-0.3 -2,-0.1 1,-0.3 82,-0.0 0.460 100.2 74.6 -76.1 -1.1 16.4 27.3 31.8 49 78 A D T 3 S+ 0 0 157 2,-0.0 2,-0.3 80,-0.0 -1,-0.3 0.526 96.8 53.0 -87.8 -7.0 18.1 25.3 29.0 50 79 A K S < S- 0 0 102 -3,-1.3 2,-0.3 79,-0.0 -3,-0.1 -0.941 79.0-126.8-130.2 151.5 21.0 24.4 31.2 51 80 A K - 0 0 123 -2,-0.3 2,-0.3 79,-0.1 79,-0.3 -0.763 24.1-160.6 -98.7 142.5 21.3 22.8 34.6 52 81 A Y B -i 130 0B 8 77,-1.9 79,-2.1 -2,-0.3 2,-0.2 -0.864 17.6-121.0-121.8 156.3 23.3 24.4 37.5 53 82 A S - 0 0 4 37,-0.4 39,-2.6 -2,-0.3 2,-0.4 -0.480 32.8-135.7 -84.0 163.4 24.8 23.1 40.7 54 83 A V E -cd 92 137A 2 82,-2.1 84,-2.3 37,-0.2 2,-0.5 -0.977 14.3-162.5-131.3 138.0 23.6 24.7 44.0 55 84 A L E -cd 93 138A 0 37,-2.4 39,-3.0 -2,-0.4 2,-0.7 -0.979 11.6-151.9-115.5 125.7 25.3 26.0 47.1 56 85 A Y E -cd 94 139A 0 82,-2.4 84,-2.4 -2,-0.5 2,-0.6 -0.903 17.1-165.5 -98.6 113.4 23.1 26.5 50.2 57 86 A L E - d 0 140A 1 37,-2.7 2,-0.4 -2,-0.7 84,-0.2 -0.913 3.8-154.3-107.5 116.9 24.9 29.3 52.1 58 87 A L E - d 0 141A 0 82,-3.1 84,-2.0 -2,-0.6 87,-0.1 -0.755 1.4-148.3-100.6 135.8 23.8 29.8 55.7 59 88 A H - 0 0 2 37,-0.5 86,-0.1 -2,-0.4 2,-0.1 -0.113 26.4 -91.8 -85.5-174.4 23.9 33.0 57.9 60 89 A G > - 0 0 7 1,-0.2 3,-2.3 84,-0.2 -1,-0.1 -0.365 55.2 -54.9 -98.9 176.8 24.5 33.5 61.6 61 90 A I T 3 S+ 0 0 115 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.146 123.7 4.6 -51.9 135.2 22.4 33.7 64.7 62 91 A G T 3 S+ 0 0 72 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.382 110.4 118.4 70.3 -6.8 19.7 36.5 64.6 63 92 A G < - 0 0 24 -3,-2.3 2,-0.3 1,-0.1 -1,-0.2 0.113 52.0-139.9 -76.8-165.5 20.8 37.1 61.0 64 93 A S > - 0 0 32 -3,-0.1 3,-1.1 33,-0.1 4,-0.4 -0.857 34.7 -88.8-147.0-179.4 18.8 36.8 57.8 65 94 A E T 3 S+ 0 0 27 -2,-0.3 30,-0.1 1,-0.2 -26,-0.1 0.453 121.7 62.7 -76.6 1.2 19.1 35.6 54.2 66 95 A N T > >S+ 0 0 43 1,-0.1 5,-2.3 2,-0.1 3,-1.4 0.576 79.6 83.1 -98.6 -14.9 20.3 39.1 53.3 67 96 A D T < 5S+ 0 0 40 -3,-1.1 6,-2.5 1,-0.3 7,-0.3 0.887 88.3 52.3 -57.1 -43.6 23.5 38.8 55.5 68 97 A W T 3 5S+ 0 0 2 -4,-0.4 7,-3.1 4,-0.2 -1,-0.3 0.544 119.8 34.5 -73.1 -5.8 25.4 37.0 52.8 69 98 A F T X >S- 0 0 1 -3,-1.4 5,-2.7 5,-0.3 3,-1.9 0.377 137.7 -9.3-113.2-111.4 24.6 39.7 50.2 70 99 A E T 3 5S+ 0 0 121 1,-0.3 -3,-0.2 3,-0.2 -2,-0.1 0.640 121.9 78.6 -67.1 -8.6 24.2 43.4 50.9 71 100 A G T 3 < + 0 0 87 -5,-2.7 4,-2.4 -7,-0.3 3,-0.4 0.850 24.0 162.7 51.8 36.8 28.6 40.4 49.0 75 104 A A H > + 0 0 0 -7,-3.1 4,-2.6 1,-0.2 5,-0.2 0.852 67.1 54.1 -55.3 -39.7 28.3 36.8 47.8 76 105 A N H > S+ 0 0 38 2,-0.2 4,-2.8 1,-0.2 -56,-0.3 0.893 110.3 46.1 -64.0 -41.0 26.9 37.8 44.4 77 106 A V H > S+ 0 0 11 -3,-0.4 4,-2.7 2,-0.2 5,-0.2 0.938 113.0 49.3 -66.9 -46.7 29.8 40.1 43.8 78 107 A I H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.921 115.6 44.0 -58.7 -44.0 32.4 37.6 44.9 79 108 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 5,-0.2 0.921 111.3 53.9 -67.4 -44.6 30.7 34.9 42.7 80 109 A D H X S+ 0 0 5 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.926 111.8 44.9 -54.3 -49.2 30.4 37.3 39.7 81 110 A N H X S+ 0 0 4 -4,-2.7 4,-1.4 -71,-0.3 -1,-0.2 0.869 111.6 51.3 -65.7 -39.6 34.1 38.2 39.8 82 111 A L H <>S+ 0 0 0 -4,-2.0 5,-2.1 -5,-0.2 6,-0.9 0.893 109.4 50.9 -65.8 -38.6 35.2 34.5 40.2 83 112 A I H ><5S+ 0 0 34 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.925 109.9 50.2 -63.7 -42.9 33.2 33.5 37.2 84 113 A A H 3<5S+ 0 0 58 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.770 108.2 52.5 -66.6 -27.4 34.7 36.3 35.1 85 114 A E T 3<5S- 0 0 66 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.452 113.1-119.8 -87.8 -0.4 38.2 35.3 36.1 86 115 A G T < 5S+ 0 0 64 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.687 80.6 121.8 70.8 18.5 37.5 31.7 35.0 87 116 A K S - 0 0 26 3,-0.1 3,-1.4 -2,-0.1 2,-0.4 -0.976 54.7 -25.9 179.7-169.2 7.2 27.6 64.7 103 132 A P T 3 S- 0 0 104 0, 0.0 -70,-0.0 0, 0.0 0, 0.0 -0.501 125.7 -3.6 -69.1 117.9 4.4 26.1 66.9 104 133 A G T 3 S+ 0 0 89 -2,-0.4 2,-0.5 1,-0.2 -3,-0.0 0.796 91.2 163.6 71.6 28.3 5.9 23.9 69.6 105 134 A I < - 0 0 60 -3,-1.4 -1,-0.2 1,-0.2 3,-0.2 -0.697 24.2-174.6 -84.0 122.3 9.4 24.4 68.3 106 135 A A S S+ 0 0 113 -2,-0.5 2,-0.4 1,-0.3 -1,-0.2 0.957 80.8 8.5 -77.6 -53.6 12.1 23.4 70.8 107 136 A D > - 0 0 81 1,-0.1 4,-2.3 -7,-0.1 -1,-0.3 -0.958 59.6-167.7-133.2 113.1 15.0 24.6 68.6 108 137 A G H > S+ 0 0 6 -2,-0.4 -8,-1.8 1,-0.2 4,-0.8 0.823 92.3 53.5 -69.0 -30.8 14.4 26.5 65.4 109 138 A Y H 4 S+ 0 0 38 -10,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.799 112.4 44.6 -74.3 -26.4 18.0 26.1 64.3 110 139 A E H >4 S+ 0 0 70 1,-0.2 3,-1.6 2,-0.2 4,-0.4 0.862 108.9 56.6 -80.8 -38.8 17.7 22.4 64.7 111 140 A N H >X S+ 0 0 34 -4,-2.3 4,-1.6 1,-0.3 3,-0.6 0.713 89.8 77.8 -64.4 -20.8 14.3 22.4 63.0 112 141 A F H 3X S+ 0 0 0 -4,-0.8 4,-3.1 -14,-0.3 5,-0.3 0.782 79.7 68.5 -62.1 -26.2 16.0 24.0 60.0 113 142 A T H <> S+ 0 0 25 -3,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.952 104.7 41.1 -58.3 -46.8 17.4 20.6 59.0 114 143 A K H <> S+ 0 0 129 -3,-0.6 4,-2.6 -4,-0.4 5,-0.3 0.867 113.7 54.1 -68.8 -35.6 13.9 19.4 58.2 115 144 A D H X>S+ 0 0 0 -4,-1.6 5,-2.5 2,-0.2 4,-1.6 0.951 112.5 42.8 -62.9 -49.6 13.0 22.7 56.6 116 145 A L H <>S+ 0 0 0 -4,-3.1 5,-2.7 3,-0.2 -2,-0.2 0.969 121.2 39.1 -60.4 -55.1 16.0 22.6 54.2 117 146 A L H <5S+ 0 0 38 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.860 126.8 30.5 -67.1 -39.9 15.8 19.0 53.3 118 147 A N H <5S+ 0 0 100 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.543 134.7 15.1-101.1 -7.6 12.0 18.6 53.0 119 148 A S T X5S+ 0 0 10 -4,-1.6 4,-1.7 -5,-0.3 -3,-0.2 0.658 121.9 41.8-129.0 -56.2 10.8 22.0 51.9 120 149 A L H > S+ 0 0 56 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.886 111.6 50.4 -58.3 -36.4 12.4 20.5 46.8 123 152 A Y H >X S+ 0 0 64 -4,-1.7 4,-1.1 2,-0.2 3,-0.6 0.955 111.8 46.2 -65.7 -49.6 11.2 24.1 46.1 124 153 A I H >X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 3,-0.7 0.931 112.3 51.1 -58.5 -45.5 14.5 25.1 44.5 125 154 A E H 3< S+ 0 0 54 -4,-3.0 5,-0.3 1,-0.2 -1,-0.2 0.713 113.2 44.7 -68.5 -18.9 14.7 21.9 42.4 126 155 A S H << S+ 0 0 92 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.561 120.6 39.2 -99.9 -8.0 11.1 22.3 41.1 127 156 A N H << S+ 0 0 84 -4,-1.1 2,-0.3 -3,-0.7 -2,-0.2 0.546 114.4 45.3-116.3 -12.1 11.5 26.1 40.3 128 157 A Y S < S- 0 0 42 -4,-1.9 2,-1.4 -5,-0.2 -1,-0.1 -0.927 86.9-104.6-131.6 157.1 15.0 26.4 38.9 129 158 A S + 0 0 24 -2,-0.3 -77,-1.9 -79,-0.1 2,-0.3 -0.643 65.9 141.9 -83.1 90.2 17.1 24.4 36.4 130 159 A V B -i 52 0B 13 -2,-1.4 -77,-0.2 -79,-0.3 2,-0.1 -0.912 55.5-107.3-133.9 158.2 19.4 22.4 38.7 131 160 A Y - 0 0 49 -79,-2.1 -77,-0.1 -2,-0.3 -79,-0.1 -0.490 24.3-155.1 -74.7 153.2 21.1 19.1 39.1 132 161 A T + 0 0 86 -2,-0.1 2,-0.2 -79,-0.1 -1,-0.1 0.225 56.1 100.4-117.6 13.4 19.6 17.1 42.0 133 162 A D S > S- 0 0 54 1,-0.1 3,-1.7 3,-0.0 26,-0.1 -0.629 79.8-113.6-100.1 160.5 22.5 14.8 43.0 134 163 A R G > S+ 0 0 28 24,-0.3 3,-1.6 1,-0.3 27,-1.0 0.787 111.8 66.1 -59.9 -32.5 24.9 15.1 45.9 135 164 A E G 3 S+ 0 0 75 1,-0.3 119,-0.3 25,-0.1 -1,-0.3 0.582 107.6 42.4 -68.0 -9.6 27.9 15.7 43.5 136 165 A H G < S+ 0 0 19 -3,-1.7 -82,-2.1 117,-0.1 2,-0.4 0.051 100.7 83.9-123.3 23.3 26.2 19.0 42.5 137 166 A R E < +d 54 0A 11 -3,-1.6 24,-1.6 -84,-0.2 25,-0.7 -0.990 50.6 176.0-133.1 127.1 25.1 20.2 46.0 138 167 A A E -de 55 162A 0 -84,-2.3 -82,-2.4 -2,-0.4 2,-0.4 -0.866 11.7-159.9-125.9 159.7 27.2 22.0 48.5 139 168 A I E +de 56 163A 0 23,-2.0 25,-2.3 -2,-0.3 2,-0.3 -0.997 20.0 153.2-142.9 133.7 26.5 23.6 51.9 140 169 A A E +de 57 164A 2 -84,-2.4 -82,-3.1 -2,-0.4 2,-0.3 -0.964 6.8 157.0-152.3 166.1 28.4 26.3 53.8 141 170 A G E -de 58 165A 0 23,-1.8 25,-2.8 -2,-0.3 2,-0.3 -0.986 33.1-101.0-179.8 171.4 27.9 29.0 56.4 142 171 A L E > S- e 0 166A 7 -84,-2.0 3,-2.6 -2,-0.3 25,-0.2 -0.863 74.8 -34.4-114.5 146.2 29.2 31.3 59.1 143 172 A S T >> S+ 0 0 8 23,-1.8 4,-2.4 -2,-0.3 26,-1.6 -0.194 140.0 9.2 48.5-120.2 28.9 30.9 62.9 144 173 A M H 3> S+ 0 0 28 1,-0.3 4,-2.0 2,-0.2 -1,-0.3 0.869 136.2 53.6 -54.3 -34.4 25.6 29.3 63.7 145 174 A G H <> S+ 0 0 0 -3,-2.6 4,-1.3 2,-0.2 -2,-0.3 0.783 106.1 51.5 -69.9 -28.8 25.3 28.7 60.0 146 175 A G H <> S+ 0 0 0 -3,-0.9 4,-2.0 20,-0.3 -2,-0.2 0.857 107.8 52.4 -74.6 -36.5 28.7 27.0 60.0 147 176 A G H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 26,-0.4 0.906 109.8 48.6 -64.1 -40.0 27.5 24.8 62.8 148 177 A Q H X>S+ 0 0 4 -4,-2.0 4,-3.1 -5,-0.2 5,-0.5 0.812 106.8 56.6 -69.5 -29.9 24.5 23.8 60.7 149 178 A S H X5S+ 0 0 0 -4,-1.3 4,-1.8 2,-0.2 5,-0.4 0.918 110.9 43.6 -65.9 -43.6 26.8 23.1 57.8 150 179 A F H X5S+ 0 0 0 -4,-2.0 4,-2.4 3,-0.2 5,-0.3 0.974 119.7 43.1 -61.2 -56.1 28.7 20.6 59.9 151 180 A N H X5S+ 0 0 4 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.932 122.2 35.2 -57.2 -56.4 25.6 19.1 61.4 152 181 A I H <5S+ 0 0 0 -4,-3.1 4,-0.4 2,-0.2 -3,-0.2 0.941 121.5 46.3 -68.4 -47.7 23.4 18.9 58.2 153 182 A G H >< + 0 0 30 -3,-1.1 3,-2.6 -4,-0.4 4,-1.4 -0.295 61.7 145.8-139.9 50.2 23.5 13.8 55.3 157 186 A L T 34 + 0 0 15 -3,-0.5 -3,-0.1 1,-0.3 -2,-0.1 0.663 69.3 70.9 -64.1 -13.4 26.5 12.8 53.1 158 187 A D T 34 S+ 0 0 82 1,-0.2 -24,-0.3 -3,-0.1 -1,-0.3 0.611 110.4 31.9 -76.0 -10.4 23.9 11.2 50.8 159 188 A K T <4 S+ 0 0 96 -3,-2.6 2,-0.4 1,-0.2 -2,-0.2 0.601 119.3 47.4-118.8 -20.8 22.9 14.7 49.9 160 189 A F < + 0 0 0 -4,-1.4 -1,-0.2 -7,-0.3 -22,-0.2 -0.990 41.1 173.8-131.3 132.8 26.0 16.9 50.2 161 190 A A S S+ 0 0 0 -24,-1.6 30,-1.9 -27,-1.0 31,-1.3 0.424 75.9 49.9-111.0 -4.3 29.5 16.3 48.8 162 191 A Y E +ef 138 192A 1 -25,-0.7 -23,-2.0 29,-0.2 2,-0.4 -0.989 62.7 179.8-139.5 127.8 31.0 19.6 49.7 163 192 A I E -ef 139 193A 0 29,-2.7 31,-3.0 -2,-0.4 -23,-0.2 -0.994 6.1-177.5-133.5 128.6 30.8 21.2 53.2 164 193 A G E -e 140 0A 1 -25,-2.3 -23,-1.8 -2,-0.4 2,-0.5 -0.685 2.5-177.7-130.9 83.8 32.3 24.6 54.3 165 194 A P E -e 141 0A 1 0, 0.0 31,-2.0 0, 0.0 2,-0.5 -0.674 7.3-168.1 -82.6 122.2 31.9 25.6 57.9 166 195 A I E S-eg 142 196A 3 -25,-2.8 -23,-1.8 -2,-0.5 -20,-0.3 -0.944 71.7 -16.9-113.4 122.4 33.4 29.1 58.7 167 196 A S S S- 0 0 1 29,-3.1 -1,-0.2 -2,-0.5 -21,-0.2 0.892 87.8-150.4 54.0 44.4 33.8 30.1 62.4 168 197 A A - 0 0 4 28,-0.3 39,-0.4 -22,-0.2 38,-0.3 -0.158 7.8-134.8 -50.5 133.2 31.4 27.3 63.4 169 198 A A > - 0 0 3 -26,-1.6 3,-1.7 -3,-0.1 -1,-0.1 -0.140 31.1 -85.8 -82.8 177.7 29.4 28.1 66.6 170 199 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.609 114.7 79.5 -61.8 -14.8 28.6 25.9 69.7 171 200 A N T 3 + 0 0 41 2,-0.0 2,-0.1 -28,-0.0 -27,-0.0 0.592 65.6 119.1 -70.7 -7.2 25.6 24.3 68.0 172 201 A T S < S- 0 0 6 -3,-1.7 -24,-0.1 1,-0.1 3,-0.1 -0.413 73.2-113.7 -60.4 127.2 28.1 22.1 66.2 173 202 A Y - 0 0 19 -26,-0.4 -1,-0.1 -2,-0.1 5,-0.1 -0.171 36.9 -88.3 -60.8 155.5 27.3 18.5 67.2 174 203 A P >> - 0 0 71 0, 0.0 4,-1.7 0, 0.0 3,-1.2 -0.247 44.2-106.4 -60.5 155.2 29.8 16.5 69.2 175 204 A N H 3> S+ 0 0 23 1,-0.3 4,-2.4 2,-0.2 -2,-0.1 0.851 119.2 59.1 -54.2 -37.5 32.4 14.7 67.0 176 205 A E H 34 S+ 0 0 123 1,-0.2 -1,-0.3 2,-0.2 6,-0.2 0.806 108.1 45.5 -62.9 -30.2 30.7 11.3 67.7 177 206 A R H <4 S+ 0 0 134 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.800 112.4 50.3 -83.2 -30.4 27.5 12.6 66.2 178 207 A L H < S+ 0 0 2 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.840 127.3 24.3 -74.7 -33.4 29.2 14.2 63.2 179 208 A F >< + 0 0 5 -4,-2.4 3,-1.8 -5,-0.2 -1,-0.2 -0.526 68.7 161.1-131.9 66.9 31.1 10.9 62.4 180 209 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.580 78.6 52.8 -62.9 -11.3 29.0 8.0 63.9 181 210 A D T > S- 0 0 72 -3,-0.1 3,-1.0 0, 0.0 -5,-0.1 0.069 124.5 -99.4-111.6 20.9 30.9 5.6 61.6 182 211 A G T < S- 0 0 26 -3,-1.8 -3,-0.0 1,-0.2 -6,-0.0 0.600 80.8 -57.6 71.8 8.4 34.3 6.7 62.7 183 212 A G T 3> S+ 0 0 0 3,-0.0 4,-2.6 36,-0.0 -1,-0.2 0.568 97.5 136.4 98.2 11.0 34.4 8.7 59.5 184 213 A K H <> S+ 0 0 118 -3,-1.0 4,-1.7 1,-0.2 5,-0.2 0.956 77.5 40.4 -53.9 -59.1 33.8 5.9 57.0 185 214 A A H >>S+ 0 0 26 1,-0.2 4,-3.2 2,-0.2 5,-0.7 0.885 114.3 55.1 -58.8 -41.1 31.3 7.8 54.8 186 215 A A H >5S+ 0 0 4 1,-0.2 4,-1.3 3,-0.2 -1,-0.2 0.923 107.9 47.4 -59.9 -46.9 33.3 11.0 55.1 187 216 A R H <5S+ 0 0 112 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.841 123.2 33.3 -64.6 -34.4 36.5 9.5 53.8 188 217 A E H <5S+ 0 0 132 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.796 130.7 25.6 -94.3 -31.0 34.8 7.8 50.9 189 218 A K H <5S+ 0 0 79 -4,-3.2 2,-0.6 -5,-0.2 -3,-0.2 0.717 93.0 92.0-107.7 -27.2 32.0 10.2 49.9 190 219 A L << - 0 0 21 -4,-1.3 3,-0.2 -5,-0.7 -28,-0.1 -0.619 46.3-174.8 -77.9 118.0 32.9 13.7 51.0 191 220 A K S S+ 0 0 100 -30,-1.9 2,-0.3 -2,-0.6 -29,-0.2 0.774 72.5 11.7 -81.5 -29.1 34.7 15.5 48.2 192 221 A L E -f 162 0A 15 -31,-1.3 -29,-2.7 2,-0.0 2,-0.5 -0.932 50.9-179.9-155.4 127.2 35.5 18.6 50.3 193 222 A L E -f 163 0A 3 -2,-0.3 29,-2.8 -31,-0.2 2,-0.6 -0.945 18.6-175.7-125.9 104.0 35.4 19.5 54.0 194 223 A F E - h 0 222A 0 -31,-3.0 2,-0.5 -2,-0.5 29,-0.2 -0.903 3.9-178.2-109.6 108.8 36.6 23.1 54.3 195 224 A I E + h 0 223A 2 27,-3.1 29,-2.9 -2,-0.6 2,-0.3 -0.919 10.5 168.2-109.3 121.7 36.9 24.4 57.9 196 225 A A E +gh 166 224A 1 -31,-2.0 -29,-3.1 -2,-0.5 -28,-0.3 -0.963 4.2 155.9-134.7 152.8 38.0 28.0 58.4 197 226 A C E - h 0 225A 5 27,-1.7 29,-2.5 -2,-0.3 2,-0.3 -0.979 40.6-104.7-167.2 157.2 38.2 30.5 61.2 198 227 A G E > - h 0 226A 0 -2,-0.3 3,-1.7 32,-0.2 29,-0.2 -0.720 28.9-130.2 -89.0 141.9 39.9 33.7 62.4 199 228 A T T 3 S+ 0 0 45 27,-2.5 31,-0.1 -2,-0.3 28,-0.1 0.675 107.6 54.3 -66.7 -15.6 42.5 33.1 65.2 200 229 A N T 3 S+ 0 0 118 29,-2.3 2,-0.4 26,-0.3 -1,-0.3 0.402 81.4 114.7 -96.4 2.1 41.0 35.9 67.3 201 230 A D X - 0 0 7 -3,-1.7 3,-1.7 28,-0.5 4,-0.2 -0.587 63.3-144.7 -76.7 127.8 37.5 34.4 67.1 202 231 A S T 3 S+ 0 0 122 -2,-0.4 3,-0.5 1,-0.3 -1,-0.1 0.745 99.6 56.0 -62.5 -23.4 36.3 33.2 70.6 203 232 A L T >> + 0 0 39 1,-0.2 3,-2.0 2,-0.1 4,-0.6 0.375 69.8 111.2 -91.1 3.5 34.5 30.3 68.9 204 233 A I H <> + 0 0 44 -3,-1.7 4,-1.9 1,-0.3 -1,-0.2 0.795 63.5 74.0 -48.2 -31.8 37.7 28.9 67.3 205 234 A G H 3> S+ 0 0 43 -3,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.736 89.1 56.5 -57.1 -28.1 37.6 25.9 69.6 206 235 A F H <> S+ 0 0 59 -3,-2.0 4,-1.6 -38,-0.3 -1,-0.2 0.959 110.9 39.2 -72.9 -50.9 34.7 24.2 67.9 207 236 A G H X S+ 0 0 6 -4,-0.6 4,-2.5 -39,-0.4 -2,-0.2 0.858 114.5 60.2 -64.8 -30.7 36.1 23.9 64.4 208 237 A Q H X S+ 0 0 49 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.914 103.6 46.9 -62.3 -45.0 39.3 23.2 66.1 209 238 A R H X S+ 0 0 58 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.829 111.2 51.2 -69.3 -31.4 38.0 20.1 67.8 210 239 A V H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.937 110.8 49.9 -69.0 -42.9 36.4 18.8 64.6 211 240 A H H X S+ 0 0 45 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.917 109.4 50.9 -57.9 -45.8 39.8 19.3 62.9 212 241 A E H X S+ 0 0 119 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.877 110.0 50.0 -61.6 -38.0 41.6 17.4 65.7 213 242 A Y H X S+ 0 0 36 -4,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.917 109.4 51.4 -66.1 -43.7 39.1 14.5 65.4 214 243 A C H <>S+ 0 0 0 -4,-2.5 5,-3.4 2,-0.2 -2,-0.2 0.839 110.8 48.4 -62.9 -34.1 39.6 14.4 61.6 215 244 A V H ><5S+ 0 0 82 -4,-2.0 3,-1.2 3,-0.2 -1,-0.2 0.942 113.1 46.3 -71.6 -46.4 43.4 14.3 62.0 216 245 A A H 3<5S+ 0 0 75 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.775 119.0 42.3 -66.4 -26.6 43.2 11.5 64.6 217 246 A N T 3<5S- 0 0 48 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.157 112.4-114.4-107.7 18.0 40.8 9.5 62.5 218 247 A N T < 5 + 0 0 133 -3,-1.2 2,-0.6 1,-0.2 -3,-0.2 0.890 57.4 157.8 51.9 50.6 42.4 10.1 59.1 219 248 A I < - 0 0 5 -5,-3.4 -1,-0.2 -8,-0.1 -2,-0.1 -0.927 40.4-127.6-108.5 114.7 39.7 12.1 57.6 220 249 A N + 0 0 141 -2,-0.6 2,-0.3 -30,-0.1 -5,-0.0 -0.355 49.6 131.5 -62.0 133.6 40.9 14.3 54.7 221 250 A H - 0 0 35 -29,-0.1 2,-0.5 -2,-0.1 -27,-0.2 -0.964 53.1-107.3-167.5 176.3 39.9 17.9 55.0 222 251 A V E -h 194 0A 38 -29,-2.8 -27,-3.1 -2,-0.3 2,-0.5 -0.988 25.8-171.5-121.7 124.7 41.3 21.5 54.8 223 252 A Y E -h 195 0A 45 -2,-0.5 2,-0.5 -29,-0.2 -27,-0.2 -0.978 10.3-179.0-118.2 118.5 41.7 23.5 58.0 224 253 A W E -h 196 0A 34 -29,-2.9 -27,-1.7 -2,-0.5 2,-0.5 -0.963 11.0-164.6-128.1 122.6 42.5 27.1 57.4 225 254 A L E -h 197 0A 49 -2,-0.5 2,-0.8 -29,-0.2 -27,-0.2 -0.892 13.6-145.1-108.2 124.7 43.2 29.8 60.0 226 255 A I E > -h 198 0A 13 -29,-2.5 -27,-2.5 -2,-0.5 3,-1.9 -0.787 30.0-123.0 -88.0 112.2 43.2 33.5 59.2 227 256 A Q T 3 S- 0 0 146 -2,-0.8 3,-0.1 1,-0.3 -29,-0.1 -0.375 90.3 -2.0 -59.6 119.5 45.8 35.0 61.4 228 257 A G T 3 S+ 0 0 45 1,-0.3 -1,-0.3 -2,-0.2 -30,-0.1 0.408 96.4 150.6 79.9 -2.7 44.3 37.7 63.6 229 258 A G < - 0 0 10 -3,-1.9 -29,-2.3 -32,-0.2 -28,-0.5 -0.331 28.1-156.9 -66.4 143.6 40.9 37.3 62.0 230 259 A G - 0 0 16 -30,-0.2 2,-1.5 -31,-0.1 -32,-0.2 -0.261 37.6 -74.6-107.0-166.7 37.8 38.1 64.0 231 260 A H S S+ 0 0 86 -31,-0.2 2,-0.3 -2,-0.1 -2,-0.0 -0.575 97.4 90.4 -90.5 70.5 34.2 37.1 64.1 232 261 A D S >> S- 0 0 69 -2,-1.5 3,-2.0 -160,-0.0 4,-1.7 -0.930 94.3 -83.9-154.4 175.8 33.3 39.3 61.1 233 262 A F H 3> S+ 0 0 41 1,-0.3 4,-2.5 -2,-0.3 6,-0.1 0.606 112.4 77.4 -66.5 -10.8 33.0 39.4 57.3 234 263 A N H 34 S+ 0 0 124 1,-0.2 -1,-0.3 2,-0.2 -3,-0.1 0.583 110.3 30.6 -73.0 -6.8 36.7 40.0 56.9 235 264 A V H <> S+ 0 0 1 -3,-2.0 4,-1.8 3,-0.1 -2,-0.2 0.671 119.5 52.1-112.9 -41.5 36.9 36.3 57.6 236 265 A W H X S+ 0 0 19 -4,-1.7 4,-2.1 2,-0.2 -3,-0.2 0.862 107.9 51.7 -68.3 -34.9 33.6 35.1 56.2 237 266 A K H X S+ 0 0 23 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.943 111.5 45.4 -68.3 -47.0 34.2 36.7 52.8 238 267 A P H > S+ 0 0 7 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.873 111.2 56.7 -63.0 -32.7 37.6 35.2 52.2 239 268 A G H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.939 109.8 42.8 -61.7 -47.0 36.2 31.9 53.4 240 269 A L H X S+ 0 0 2 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.909 111.1 55.5 -65.1 -43.9 33.5 32.0 50.7 241 270 A W H X S+ 0 0 12 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.923 115.0 39.6 -55.2 -47.1 36.0 33.1 48.1 242 271 A N H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.912 113.6 53.2 -70.4 -44.4 38.2 30.1 48.8 243 272 A F H X S+ 0 0 2 -4,-2.8 4,-2.8 -5,-0.2 5,-0.3 0.912 105.5 54.4 -58.8 -44.9 35.3 27.6 49.3 244 273 A L H X S+ 0 0 4 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.923 113.4 42.3 -55.6 -45.9 33.8 28.4 45.9 245 274 A Q H X S+ 0 0 11 -4,-1.3 4,-2.5 -5,-0.2 -2,-0.2 0.911 116.0 47.2 -68.7 -43.5 37.1 27.8 44.2 246 275 A M H X S+ 0 0 19 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.843 112.5 49.3 -68.7 -32.6 37.9 24.6 46.1 247 276 A A H X>S+ 0 0 0 -4,-2.8 5,-2.7 -5,-0.2 4,-0.6 0.880 110.6 51.6 -72.1 -37.6 34.4 23.2 45.7 248 277 A D H ><5S+ 0 0 21 -4,-1.8 3,-1.4 -5,-0.3 5,-0.4 0.951 110.9 47.1 -62.5 -48.1 34.7 23.9 42.0 249 278 A E H 3<5S+ 0 0 137 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.860 108.2 56.9 -61.0 -35.6 38.0 22.1 41.8 250 279 A A H 3<5S- 0 0 32 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.587 129.8 -93.1 -72.8 -11.7 36.6 19.2 43.8 251 280 A G T X<5S+ 0 0 8 -3,-1.4 3,-1.7 -4,-0.6 -3,-0.2 0.513 80.8 135.2 114.9 6.2 33.8 18.8 41.2 252 281 A L T 3