==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CELLULASE 08-FEB-00 1DYS . COMPND 2 MOLECULE: ENDOGLUCANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMICOLA INSOLENS; . AUTHOR G.J.DAVIES,A.M.BRZOZOWSKI,M.DAUTER,A.VARROT,M.SCHULEIN . 690 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25971.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 0.1 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 . 54 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.0 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 0 0 2 2 2 2 0 0 3 1 4 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 4 4 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 . 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 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 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 3 A G 0 0 102 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.9 -2.0 43.4 29.0 2 4 A N > - 0 0 39 1,-0.1 3,-1.3 300,-0.0 292,-0.0 -0.676 360.0-144.0 -79.4 124.5 -2.5 40.4 26.8 3 5 A P T 3 S+ 0 0 6 0, 0.0 -1,-0.1 0, 0.0 171,-0.0 0.694 96.3 56.4 -66.4 -16.4 0.2 40.7 24.2 4 6 A F T > S+ 0 0 0 2,-0.1 3,-2.4 298,-0.1 290,-0.1 0.582 75.9 125.1 -90.5 -16.2 -2.0 39.3 21.4 5 7 A S T < S- 0 0 81 -3,-1.3 3,-0.1 1,-0.3 298,-0.0 -0.250 88.8 -4.4 -49.7 119.7 -4.7 42.0 21.9 6 8 A G T 3 S+ 0 0 72 1,-0.2 -1,-0.3 -2,-0.1 2,-0.2 0.543 114.4 109.3 69.8 10.9 -5.3 43.8 18.7 7 9 A R < - 0 0 68 -3,-2.4 2,-0.4 68,-0.0 -1,-0.2 -0.644 63.0-131.9-110.6 166.4 -2.6 41.9 16.9 8 10 A T E -a 77 0A 69 68,-2.2 70,-1.8 -2,-0.2 2,-0.2 -0.984 26.9-117.4-116.7 129.1 -2.6 39.1 14.2 9 11 A L E -a 78 0A 9 -2,-0.4 70,-0.2 68,-0.2 37,-0.1 -0.431 44.3-108.8 -64.1 128.7 -0.4 36.0 14.7 10 12 A L - 0 0 11 68,-2.7 37,-1.4 -2,-0.2 70,-0.3 -0.373 26.8-111.7 -66.8 138.5 2.1 36.1 11.8 11 13 A V - 0 0 36 35,-0.3 2,-0.8 32,-0.2 35,-0.2 -0.361 25.8-126.5 -63.5 144.4 1.8 33.6 9.0 12 14 A N > - 0 0 9 33,-0.4 4,-2.5 1,-0.2 5,-0.2 -0.830 19.3-159.8 -91.2 111.9 4.6 31.0 8.9 13 15 A S H > S+ 0 0 37 -2,-0.8 4,-2.0 1,-0.2 -1,-0.2 0.844 87.2 53.3 -67.1 -32.2 6.0 31.4 5.3 14 16 A D H > S+ 0 0 39 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.943 112.2 44.8 -67.7 -47.1 7.7 28.0 5.2 15 17 A Y H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.923 111.2 53.5 -59.0 -47.6 4.5 26.2 6.3 16 18 A S H X S+ 0 0 14 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.932 108.1 51.6 -55.4 -37.3 2.4 28.3 3.8 17 19 A S H >X S+ 0 0 83 -4,-2.0 3,-1.3 1,-0.2 4,-0.5 0.936 108.2 50.6 -64.9 -43.1 4.8 27.2 1.0 18 20 A K H >X S+ 0 0 31 -4,-2.2 3,-1.3 1,-0.3 4,-0.6 0.882 102.7 61.3 -64.1 -34.3 4.5 23.5 1.9 19 21 A L H 3X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.3 -1,-0.3 0.671 83.3 79.3 -65.6 -21.4 0.7 23.8 1.9 20 22 A D H <>S+ 0 0 0 -4,-2.3 5,-2.0 1,-0.2 3,-1.8 0.963 111.9 52.4 -63.8 -47.1 -7.3 19.4 -4.1 27 29 A L H ><5S+ 0 0 68 -4,-2.4 3,-2.7 1,-0.3 -2,-0.2 0.923 102.3 61.0 -54.1 -44.8 -7.3 21.5 -7.4 28 30 A S T 3<5S+ 0 0 105 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.507 105.4 46.3 -62.5 -7.5 -6.2 18.4 -9.3 29 31 A R T < 5S- 0 0 143 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.138 121.9-106.2-115.1 10.9 -9.3 16.4 -8.3 30 32 A G T < 5S+ 0 0 50 -3,-2.7 2,-1.5 1,-0.2 -3,-0.2 0.554 73.7 144.4 73.3 11.9 -11.6 19.4 -9.1 31 33 A D >< + 0 0 41 -5,-2.0 4,-1.5 -6,-0.2 -1,-0.2 -0.591 11.6 161.2 -88.3 88.8 -12.1 20.2 -5.4 32 34 A Q H > + 0 0 112 -2,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.812 68.4 63.2 -74.2 -35.0 -12.2 24.0 -5.4 33 35 A T H > S+ 0 0 102 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.923 110.9 35.9 -59.4 -49.8 -13.9 24.1 -2.0 34 36 A N H > S+ 0 0 16 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.822 112.8 58.9 -77.1 -26.7 -11.0 22.5 -0.2 35 37 A A H X S+ 0 0 4 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.922 107.4 48.9 -62.8 -38.7 -8.4 24.2 -2.4 36 38 A A H X S+ 0 0 50 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.854 107.4 54.2 -68.1 -37.5 -9.9 27.5 -1.2 37 39 A K H X S+ 0 0 30 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.887 107.8 50.7 -64.3 -42.1 -9.7 26.3 2.4 38 40 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.934 109.5 49.9 -58.7 -47.8 -6.0 25.6 1.9 39 41 A K H X S+ 0 0 94 -4,-2.3 4,-1.9 2,-0.2 5,-0.3 0.885 106.7 56.7 -60.5 -31.5 -5.4 29.1 0.5 40 42 A Y H X S+ 0 0 61 -4,-1.9 4,-2.9 1,-0.2 3,-0.4 0.974 110.3 43.7 -61.5 -51.9 -7.3 30.6 3.5 41 43 A V H X S+ 0 0 1 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.876 111.2 56.6 -60.6 -41.1 -4.8 28.8 5.8 42 44 A Q H < S+ 0 0 23 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.855 122.4 21.5 -59.7 -36.2 -1.9 29.9 3.5 43 45 A E H < S+ 0 0 106 -4,-1.9 -2,-0.2 -3,-0.4 -1,-0.2 0.687 131.9 31.3-106.0 -27.1 -2.7 33.6 3.7 44 46 A K H < S+ 0 0 124 -4,-2.9 2,-0.6 -5,-0.3 -3,-0.2 0.397 93.9 81.3-118.5 1.0 -4.7 34.2 6.8 45 47 A V < - 0 0 2 -4,-1.3 -33,-0.4 -5,-0.3 2,-0.1 -0.962 66.0-142.2-117.2 114.6 -3.8 31.7 9.6 46 48 A G - 0 0 4 -2,-0.6 2,-0.3 -35,-0.2 260,-0.3 -0.463 19.9-177.3 -72.4 148.5 -0.8 32.5 11.7 47 49 A T - 0 0 0 -37,-1.4 33,-0.3 -2,-0.1 260,-0.2 -0.983 28.2-107.6-138.6 143.5 1.4 29.6 12.8 48 50 A F - 0 0 0 258,-1.8 2,-0.5 -2,-0.3 33,-0.2 -0.329 27.6-122.8 -67.5 157.2 4.5 29.6 15.0 49 51 A Y E -b 81 0B 4 31,-2.6 33,-2.7 -38,-0.0 2,-0.6 -0.893 22.9-135.5 -96.3 127.0 8.0 29.1 13.6 50 52 A W E -b 82 0B 37 -2,-0.5 2,-1.1 31,-0.2 33,-0.1 -0.761 15.0-168.8 -91.7 119.0 9.9 26.2 15.2 51 53 A I E +b 83 0B 0 31,-2.3 33,-1.3 -2,-0.6 6,-0.1 -0.675 25.1 159.7-103.0 68.5 13.5 26.9 16.0 52 54 A S + 0 0 24 -2,-1.1 2,-0.3 31,-0.1 -1,-0.2 0.346 58.1 5.6 -81.4 0.1 14.2 23.2 16.7 53 55 A N S S- 0 0 42 45,-0.1 3,-0.3 1,-0.1 4,-0.3 -0.967 84.0 -88.9-170.2 172.8 18.0 23.3 16.3 54 56 A I S > S+ 0 0 35 -2,-0.3 3,-1.8 1,-0.2 4,-0.3 0.894 121.6 58.1 -64.4 -39.7 21.0 25.7 15.8 55 57 A F G > S+ 0 0 18 1,-0.3 3,-1.2 2,-0.1 -1,-0.2 0.872 102.2 56.7 -53.5 -45.6 20.7 25.5 12.0 56 58 A L G > S+ 0 0 38 -3,-0.3 3,-2.0 1,-0.3 4,-0.4 0.481 74.1 94.4 -72.7 -1.5 17.2 26.8 12.3 57 59 A L G X> S+ 0 0 17 -3,-1.8 3,-1.9 -4,-0.3 4,-0.8 0.830 77.2 68.7 -54.2 -27.0 18.2 30.0 14.2 58 60 A R H <> S+ 0 0 62 -3,-1.2 4,-1.7 -4,-0.3 3,-0.3 0.789 85.1 67.6 -60.7 -28.5 18.1 31.4 10.6 59 61 A D H <> S+ 0 0 35 -3,-2.0 4,-2.6 1,-0.2 -1,-0.3 0.745 90.3 62.8 -66.1 -20.8 14.3 31.0 10.6 60 62 A I H <> S+ 0 0 0 -3,-1.9 4,-2.8 -4,-0.4 -1,-0.2 0.931 103.2 48.2 -67.4 -40.2 14.2 33.7 13.3 61 63 A D H X S+ 0 0 77 -4,-0.8 4,-2.5 -3,-0.3 5,-0.2 0.930 111.3 51.4 -60.6 -42.4 15.6 36.1 10.7 62 64 A V H X S+ 0 0 52 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.936 110.8 47.1 -58.0 -49.5 13.0 34.8 8.2 63 65 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.911 112.2 49.9 -60.4 -43.2 10.2 35.4 10.7 64 66 A I H X S+ 0 0 11 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.904 109.2 51.7 -64.3 -41.0 11.5 39.0 11.5 65 67 A Q H X S+ 0 0 138 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.956 112.9 45.9 -57.3 -50.2 11.7 39.8 7.8 66 68 A N H X S+ 0 0 38 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.901 110.9 52.6 -60.3 -40.0 8.1 38.7 7.4 67 69 A A H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.944 110.6 47.7 -63.5 -44.9 7.0 40.6 10.5 68 70 A R H X S+ 0 0 106 -4,-2.6 4,-1.4 1,-0.2 -2,-0.2 0.838 111.6 50.2 -67.8 -31.2 8.6 43.8 9.1 69 71 A A H X S+ 0 0 47 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.855 110.4 50.3 -71.9 -35.0 7.0 43.3 5.7 70 72 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.2 -5,-0.2 3,-1.1 0.946 109.9 49.5 -67.0 -44.0 3.6 42.7 7.3 71 73 A K H ><5S+ 0 0 87 -4,-2.3 3,-1.2 1,-0.3 -2,-0.2 0.847 104.5 61.1 -69.6 -26.0 3.9 45.9 9.4 72 74 A A H 3<5S+ 0 0 86 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.738 102.0 50.6 -73.3 -20.7 4.9 47.8 6.2 73 75 A R T <<5S- 0 0 158 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.189 132.2 -91.3-100.7 19.5 1.5 47.0 4.6 74 76 A G T < 5S+ 0 0 67 -3,-1.2 -3,-0.2 1,-0.3 -2,-0.1 0.416 82.8 134.3 94.1 2.2 -0.3 48.2 7.7 75 77 A E < - 0 0 73 -5,-2.2 -1,-0.3 -6,-0.2 -68,-0.0 -0.251 49.5-140.5 -79.8 170.7 -0.6 45.1 9.7 76 78 A N - 0 0 85 -70,-0.1 -68,-2.2 2,-0.0 2,-0.1 -0.742 33.3-176.7-133.4 81.1 0.1 44.6 13.4 77 79 A P E -a 8 0A 9 0, 0.0 52,-0.5 0, 0.0 2,-0.4 -0.293 24.7-159.3 -83.1 159.1 1.7 41.2 13.8 78 80 A I E -a 9 0A 0 -70,-1.8 -68,-2.7 50,-0.1 2,-0.5 -0.982 22.3-139.3-132.8 127.6 2.9 39.2 16.6 79 81 A V E - c 0 130B 0 50,-2.6 52,-2.8 -2,-0.4 2,-0.5 -0.817 8.4-149.6 -89.2 127.2 5.5 36.5 15.7 80 82 A G E + c 0 131B 0 -2,-0.5 -31,-2.6 -33,-0.3 2,-0.4 -0.863 19.1 179.2 -96.3 130.7 5.2 33.1 17.4 81 83 A L E -bc 49 132B 0 50,-2.5 52,-2.6 -2,-0.5 2,-0.6 -0.978 21.0-145.0-126.7 143.2 8.6 31.3 17.9 82 84 A V E -bc 50 133B 0 -33,-2.7 -31,-2.3 -2,-0.4 2,-0.8 -0.936 8.6-156.1-109.3 116.8 9.1 27.9 19.5 83 85 A L E +bc 51 134B 0 50,-3.2 52,-2.9 -2,-0.6 2,-0.2 -0.896 32.7 154.5 -93.3 108.8 12.4 27.7 21.5 84 86 A Y + 0 0 36 -33,-1.3 -2,-0.1 -2,-0.8 50,-0.1 -0.645 23.3 101.3-145.6 79.3 13.0 24.0 21.4 85 87 A N + 0 0 0 -2,-0.2 15,-0.1 13,-0.1 -1,-0.1 0.028 40.1 163.7-149.1 34.8 16.6 22.7 21.8 86 88 A L > - 0 0 2 1,-0.1 3,-1.4 -3,-0.1 14,-0.3 -0.126 47.7-104.0 -57.8 141.4 17.0 21.5 25.4 87 89 A P T 3 S+ 0 0 0 0, 0.0 14,-0.3 0, 0.0 4,-0.1 -0.448 110.9 13.6 -63.7 136.8 19.9 19.2 26.1 88 90 A D T 3 S- 0 0 10 12,-2.1 3,-0.4 1,-0.1 13,-0.1 0.884 98.2-160.6 59.1 36.8 18.5 15.7 26.5 89 91 A R < + 0 0 26 -3,-1.4 8,-1.2 11,-0.5 6,-0.2 -0.091 66.1 11.1 -46.8 136.8 15.3 16.9 25.0 90 92 A D S > S- 0 0 34 46,-0.2 3,-2.0 6,-0.2 5,-0.4 0.932 79.3-173.0 53.0 59.4 12.2 14.7 25.6 91 93 A a G > + 0 0 1 -3,-0.4 3,-2.4 1,-0.3 59,-0.2 0.753 67.7 76.3 -62.1 -26.4 14.1 12.7 28.2 92 94 A S G 3 S+ 0 0 65 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.794 88.0 61.1 -60.7 -17.6 11.3 10.1 28.7 93 95 A A G < S- 0 0 85 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.600 116.9-113.8 -85.4 -8.0 12.3 8.5 25.4 94 96 A G S < S+ 0 0 28 -3,-2.4 2,-0.3 -4,-0.3 -3,-0.1 0.323 87.3 46.8 99.6 -2.8 15.8 7.8 26.8 95 97 A E S S- 0 0 22 -5,-0.4 -2,-0.2 -6,-0.2 6,-0.1 -0.962 99.1 -78.7-161.9 146.2 18.0 10.0 24.6 96 98 A S - 0 0 2 -2,-0.3 -6,-0.2 1,-0.2 5,-0.1 -0.249 27.8-152.0 -49.6 139.3 17.8 13.6 23.5 97 99 A S S S+ 0 0 43 -8,-1.2 2,-0.2 576,-0.1 -1,-0.2 0.469 80.8 54.2 -87.1 -4.4 15.4 14.0 20.6 98 100 A G S S- 0 0 17 2,-0.3 -10,-0.1 -12,-0.3 -45,-0.1 -0.510 103.7 -88.9-117.1-171.0 17.6 17.0 19.5 99 101 A E S S+ 0 0 35 -2,-0.2 2,-0.4 -12,-0.1 -46,-0.1 0.678 97.6 82.8 -79.4 -13.5 21.2 17.7 18.8 100 102 A L - 0 0 0 -14,-0.3 -12,-2.1 -15,-0.1 -11,-0.5 -0.758 52.4-178.7-103.8 133.1 22.2 18.6 22.4 101 103 A K > > - 0 0 31 -2,-0.4 3,-1.9 -14,-0.3 5,-1.5 -0.989 30.9-134.3-126.5 138.9 23.1 16.0 25.0 102 104 A L G > 5S+ 0 0 37 -2,-0.4 3,-0.6 1,-0.3 4,-0.5 0.905 108.6 55.5 -61.7 -36.3 24.1 16.8 28.6 103 105 A S G 3 5S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.395 102.8 57.8 -75.8 0.5 27.0 14.3 28.3 104 106 A Q G < 5S- 0 0 56 -3,-1.9 -1,-0.3 0, 0.0 -3,-0.3 -0.400 132.2 -86.4-123.2 49.4 28.3 16.2 25.3 105 107 A N T <>5S+ 0 0 88 -3,-0.6 4,-1.9 1,-0.1 5,-0.2 0.802 78.4 156.1 53.7 33.7 28.7 19.6 27.0 106 108 A G H >< + 0 0 0 -5,-1.5 4,-2.7 -4,-0.5 -4,-0.2 0.820 60.5 55.9 -64.8 -36.8 25.0 20.2 26.1 107 109 A L H > S+ 0 0 30 -5,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.966 111.2 44.1 -61.2 -47.0 24.2 22.7 28.8 108 110 A N H > S+ 0 0 74 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.918 114.5 49.4 -63.5 -41.4 27.0 25.0 27.8 109 111 A R H X>S+ 0 0 49 -4,-1.9 4,-2.6 2,-0.2 5,-0.7 0.882 109.0 54.0 -65.2 -39.7 26.2 24.7 24.0 110 112 A Y H X>S+ 0 0 0 -4,-2.7 5,-3.4 -5,-0.2 4,-0.9 0.931 114.5 40.5 -61.2 -46.9 22.5 25.4 24.8 111 113 A K H <>S+ 0 0 32 -4,-2.4 5,-2.7 3,-0.2 -2,-0.2 0.964 127.4 29.1 -64.1 -53.7 23.4 28.6 26.5 112 114 A N H <5S+ 0 0 91 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.832 129.4 32.4 -83.7 -32.1 26.2 29.9 24.2 113 115 A E H <5S+ 0 0 70 -4,-2.6 -3,-0.2 -5,-0.3 -1,-0.2 0.599 133.3 19.7-102.0 -12.8 25.3 28.5 20.8 114 116 A Y T X S+ 0 0 31 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.862 113.4 54.6 -63.0 -36.9 22.0 33.9 19.5 118 120 A F H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.963 111.3 44.3 -59.8 -48.7 18.3 33.6 19.9 119 121 A A H X S+ 0 0 2 -4,-3.1 4,-2.9 1,-0.2 5,-0.2 0.847 109.3 56.3 -66.4 -37.3 18.2 36.4 22.4 120 122 A Q H X S+ 0 0 145 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.918 108.2 47.7 -59.4 -48.2 20.5 38.6 20.3 121 123 A K H X S+ 0 0 52 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.911 115.6 43.6 -63.7 -39.3 18.2 38.4 17.3 122 124 A L H < S+ 0 0 0 -4,-2.0 6,-0.2 1,-0.2 -2,-0.2 0.910 113.0 50.4 -74.9 -38.4 15.0 39.2 19.3 123 125 A K H < S+ 0 0 91 -4,-2.9 3,-0.4 1,-0.2 -1,-0.2 0.824 109.2 53.4 -70.2 -27.5 16.6 42.0 21.4 124 126 A A H < S+ 0 0 79 -4,-2.0 2,-1.5 -5,-0.2 -1,-0.2 0.878 100.7 62.6 -71.1 -32.8 17.8 43.6 18.2 125 127 A A >< + 0 0 1 -4,-1.4 3,-2.1 1,-0.2 -1,-0.2 -0.349 61.1 152.6 -92.6 62.5 14.3 43.5 16.7 126 128 A S T 3 + 0 0 81 -2,-1.5 -1,-0.2 -3,-0.4 -2,-0.1 0.643 66.9 64.0 -64.6 -15.9 12.8 45.9 19.3 127 129 A D T 3 S+ 0 0 78 -3,-0.2 2,-0.4 2,-0.0 -1,-0.3 0.429 93.4 76.7 -83.7 -12.6 10.2 47.0 16.7 128 130 A V S < S- 0 0 4 -3,-2.1 2,-0.4 -6,-0.2 -50,-0.1 -0.890 74.4-136.5-108.8 140.1 8.7 43.5 16.6 129 131 A Q - 0 0 41 -52,-0.5 -50,-2.6 -2,-0.4 2,-0.4 -0.798 25.0-164.8 -91.3 137.6 6.5 41.8 19.1 130 132 A F E -cd 79 173B 0 42,-2.9 44,-2.8 -2,-0.4 2,-0.5 -0.945 20.9-164.5-125.9 139.4 7.3 38.1 19.9 131 133 A A E -cd 80 174B 0 -52,-2.8 -50,-2.5 -2,-0.4 2,-0.6 -0.989 21.7-167.1-112.3 114.9 5.5 35.3 21.6 132 134 A V E -cd 81 175B 0 42,-2.7 44,-2.9 -2,-0.5 2,-0.5 -0.926 11.7-152.8-112.8 123.5 8.0 32.7 22.5 133 135 A I E -cd 82 176B 0 -52,-2.6 -50,-3.2 -2,-0.6 2,-0.8 -0.788 20.9-138.8 -89.3 125.1 6.9 29.2 23.6 134 136 A L E -cd 83 177B 1 42,-2.9 44,-1.9 -2,-0.5 4,-0.2 -0.779 56.0 -37.2-100.6 118.7 9.6 27.7 25.8 135 137 A E > - 0 0 3 -52,-2.9 3,-2.4 -2,-0.8 4,-0.4 0.941 68.3-125.4 41.6 76.8 10.6 24.1 25.4 136 138 A P T 3 S- 0 0 9 0, 0.0 -46,-0.2 0, 0.0 -1,-0.1 -0.071 86.5 -0.4 -45.7 133.1 7.5 22.0 24.6 137 139 A D T 3> S+ 0 0 43 1,-0.1 4,-2.2 -48,-0.1 5,-0.2 0.443 93.2 118.7 64.2 2.0 6.9 19.1 27.0 138 140 A A H <> S+ 0 0 4 -3,-2.4 4,-1.8 1,-0.2 5,-0.1 0.943 78.6 44.7 -62.0 -50.0 10.0 19.8 29.1 139 141 A I H > S+ 0 0 1 39,-0.5 4,-2.7 -4,-0.4 5,-0.3 0.894 110.5 55.5 -61.1 -35.3 8.0 20.4 32.3 140 142 A G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.4 0.963 109.4 46.6 -56.9 -51.0 5.9 17.3 31.6 141 143 A N H X S+ 0 0 6 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.822 112.5 51.8 -62.7 -32.2 9.1 15.2 31.4 142 144 A M H < S+ 0 0 11 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.904 113.4 42.5 -71.8 -41.3 10.3 16.8 34.6 143 145 A V H < S+ 0 0 30 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.826 131.3 20.5 -71.4 -44.6 7.1 16.1 36.6 144 146 A T H < S+ 0 0 48 -4,-2.3 2,-1.2 -5,-0.3 -3,-0.2 0.459 93.0 111.8-108.0 -1.5 6.4 12.5 35.5 145 147 A G < + 0 0 10 -4,-0.9 9,-0.1 -5,-0.4 -1,-0.0 -0.613 26.5 153.2 -79.6 96.1 9.9 11.5 34.3 146 148 A T + 0 0 112 -2,-1.2 -1,-0.2 4,-0.1 -4,-0.0 0.390 32.0 114.1-104.4 2.4 11.1 8.9 36.7 147 149 A S S > S- 0 0 49 1,-0.1 4,-2.5 4,-0.0 5,-0.3 -0.266 79.8-111.4 -66.8 157.3 13.5 6.9 34.5 148 150 A A H > S+ 0 0 58 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.937 117.0 55.1 -55.1 -44.3 17.2 7.1 35.3 149 151 A F H > S+ 0 0 60 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.911 111.6 41.4 -59.0 -49.1 17.9 9.1 32.2 150 152 A a H >> S+ 0 0 5 2,-0.2 4,-1.5 1,-0.2 3,-0.9 0.897 112.7 54.0 -64.4 -40.4 15.3 11.9 33.0 151 153 A R H 3< S+ 0 0 157 -4,-2.5 4,-0.5 1,-0.3 -2,-0.2 0.888 107.7 51.8 -63.3 -34.9 16.3 12.0 36.7 152 154 A N H 3< S+ 0 0 131 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.662 113.7 44.1 -69.3 -24.8 19.9 12.5 35.6 153 155 A A H S+ 0 0 40 -4,-0.5 4,-2.2 1,-0.2 5,-0.2 0.961 117.0 40.5 -48.1 -62.4 18.9 19.5 37.5 156 158 A P H > S+ 0 0 44 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.879 112.3 57.2 -61.8 -33.7 20.7 20.8 34.4 157 159 A Q H X S+ 0 0 4 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.932 106.0 49.4 -70.0 -35.4 17.4 21.0 32.4 158 160 A Q H X S+ 0 0 19 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.937 112.4 48.5 -64.6 -41.5 15.9 23.3 35.1 159 161 A E H X S+ 0 0 90 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.914 110.2 52.8 -63.8 -39.2 19.1 25.5 34.9 160 162 A A H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.923 112.2 43.0 -61.9 -46.5 18.8 25.5 31.1 161 163 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.929 113.1 52.1 -68.4 -41.0 15.2 26.7 31.0 162 164 A G H X S+ 0 0 1 -4,-2.6 4,-2.7 -5,-0.3 -1,-0.2 0.899 109.1 52.4 -59.3 -39.1 15.9 29.3 33.8 163 165 A Y H X S+ 0 0 49 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.927 107.5 50.4 -63.0 -41.6 18.8 30.5 31.7 164 166 A A H X S+ 0 0 1 -4,-2.2 4,-0.6 1,-0.2 3,-0.3 0.926 112.3 46.6 -64.5 -40.6 16.5 30.9 28.6 165 167 A I H >< S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.2 45,-0.2 0.912 110.2 54.6 -63.5 -46.8 14.0 32.9 30.6 166 168 A S H 3< S+ 0 0 45 -4,-2.7 3,-0.5 1,-0.3 -1,-0.2 0.810 109.6 47.0 -56.9 -34.8 16.8 35.0 32.1 167 169 A Q H 3< S+ 0 0 55 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.553 106.6 58.0 -84.5 -7.0 18.1 35.9 28.6 168 170 A L << + 0 0 1 -3,-1.3 2,-0.7 -4,-0.6 -1,-0.2 -0.256 65.0 130.9-119.1 38.3 14.7 36.8 27.1 169 171 A Q + 0 0 45 -3,-0.5 2,-0.3 5,-0.1 5,-0.1 -0.875 29.4 122.9 -93.1 115.0 13.4 39.6 29.4 170 172 A A B > -E 173 0B 37 -2,-0.7 3,-1.2 3,-0.5 -2,-0.0 -0.954 69.2-111.6-162.9 154.2 12.3 42.6 27.2 171 173 A S T 3 S+ 0 0 114 -2,-0.3 -1,-0.0 1,-0.2 -2,-0.0 0.697 118.2 47.4 -68.5 -15.6 9.0 44.5 26.8 172 174 A H T 3 S+ 0 0 8 -43,-0.1 -42,-2.9 -50,-0.0 2,-0.5 0.357 98.4 81.5-104.6 4.9 8.5 43.2 23.3 173 175 A I E < -dE 130 170B 10 -3,-1.2 2,-0.6 -44,-0.2 -3,-0.5 -0.938 59.9-169.1-115.7 120.9 9.2 39.6 24.2 174 176 A H E -d 131 0B 36 -44,-2.8 -42,-2.7 -2,-0.5 2,-0.4 -0.938 11.1-151.7-115.2 111.7 6.3 37.6 25.8 175 177 A L E -d 132 0B 3 -2,-0.6 37,-2.3 -44,-0.2 38,-1.6 -0.755 14.1-176.0 -94.1 132.1 7.3 34.2 27.3 176 178 A Y E -df 133 213B 0 -44,-2.9 -42,-2.9 -2,-0.4 2,-0.4 -0.964 17.5-147.8-124.0 110.7 5.0 31.3 27.5 177 179 A L E -df 134 214B 1 36,-2.8 38,-1.3 -2,-0.5 -42,-0.1 -0.664 26.0-115.5 -82.4 124.7 6.5 28.2 29.4 178 180 A D E - f 0 215B 1 -44,-1.9 -39,-0.5 -2,-0.4 38,-0.2 -0.380 30.9-179.3 -69.4 133.6 5.1 25.0 28.0 179 181 A V - 0 0 0 36,-2.8 6,-0.3 1,-0.3 2,-0.2 -0.118 36.9-126.0-124.1 47.0 3.0 22.8 30.3 180 182 A A - 0 0 2 35,-0.1 37,-2.2 4,-0.1 38,-0.5 -0.391 50.5 -56.1 56.8-123.9 2.3 19.9 28.0 181 183 A N >> - 0 0 11 35,-0.2 4,-2.0 -2,-0.2 3,-1.6 -0.965 48.3 -95.3-148.6 170.0 -1.5 19.2 27.7 182 184 A G H 3> S+ 0 0 0 -2,-0.3 4,-1.7 1,-0.3 5,-0.2 0.792 118.2 60.8 -62.1 -26.4 -4.4 18.4 30.0 183 185 A G H 34 S+ 0 0 15 2,-0.2 -1,-0.3 1,-0.1 95,-0.1 0.697 113.0 36.4 -68.4 -26.9 -4.0 14.6 29.5 184 186 A W H <4 S+ 0 0 71 -3,-1.6 -2,-0.2 -5,-0.1 -1,-0.1 0.883 138.6 8.9 -90.0 -56.0 -0.5 14.7 30.9 185 187 A L H < S+ 0 0 0 -4,-2.0 9,-0.2 -6,-0.3 -3,-0.2 0.281 105.9 86.1-116.1 7.8 -0.6 17.3 33.7 186 188 A G < + 0 0 0 -4,-1.7 52,-0.2 -5,-0.4 -3,-0.1 0.521 62.1 108.4 -88.5 -14.1 -4.2 18.1 34.1 187 189 A W S >> S- 0 0 74 -5,-0.2 3,-1.8 -3,-0.1 4,-1.3 -0.232 84.1-108.0 -58.6 157.4 -5.1 15.3 36.5 188 190 A A H >> S+ 0 0 72 47,-0.4 3,-0.6 1,-0.3 4,-0.5 0.919 119.0 47.3 -51.2 -53.8 -5.8 16.2 40.1 189 191 A D H 34 S+ 0 0 109 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.417 113.0 52.5 -72.7 0.8 -2.6 14.7 41.4 190 192 A K H <> S+ 0 0 47 -3,-1.8 4,-1.9 2,-0.1 -1,-0.2 0.620 86.0 76.8-110.5 -17.6 -0.5 16.5 38.7 191 193 A L H S+ 0 0 56 0, 0.0 4,-1.8 0, 0.0 -2,-0.2 0.892 110.8 51.7 -56.7 -34.5 3.6 19.1 41.0 194 196 A T H X S+ 0 0 0 -4,-1.9 4,-2.0 -9,-0.2 -2,-0.2 0.932 110.0 46.4 -68.1 -44.2 3.3 21.1 37.7 195 197 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.881 110.1 54.4 -64.6 -33.5 3.1 24.4 39.6 196 198 A Q H X S+ 0 0 81 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.895 106.1 52.4 -65.4 -42.3 6.0 23.5 41.8 197 199 A E H X S+ 0 0 5 -4,-1.8 4,-2.4 -5,-0.3 -2,-0.2 0.920 110.7 47.0 -60.2 -45.9 8.1 22.8 38.8 198 200 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.909 111.2 51.9 -61.8 -43.0 7.3 26.2 37.3 199 201 A A H X S+ 0 0 14 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.932 111.1 47.3 -61.3 -45.7 8.1 27.9 40.7 200 202 A T H X S+ 0 0 26 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.899 113.0 48.7 -59.6 -46.1 11.5 26.1 40.9 201 203 A I H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.871 110.1 51.0 -61.5 -41.1 12.4 27.1 37.3 202 204 A L H X S+ 0 0 20 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.888 105.7 55.7 -66.9 -36.9 11.4 30.7 37.9 203 205 A Q H < S+ 0 0 129 -4,-2.1 3,-0.5 -5,-0.2 -1,-0.2 0.940 108.2 49.4 -58.3 -44.7 13.5 30.9 41.0 204 206 A K H < S+ 0 0 109 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.839 105.1 56.3 -65.1 -29.5 16.5 29.8 38.9 205 207 A A H < S- 0 0 12 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.768 120.7-112.5 -73.4 -23.6 15.8 32.4 36.2 206 208 A G < - 0 0 26 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.1 -0.570 24.5 -67.8 124.8 177.1 16.1 34.9 39.0 207 209 A N S S+ 0 0 172 -2,-0.2 -1,-0.1 1,-0.2 -2,-0.1 0.941 126.9 39.6 -73.0 -48.0 14.1 37.3 41.1 208 210 A N S S+ 0 0 127 -3,-0.1 -1,-0.2 2,-0.0 -2,-0.1 0.552 91.7 112.8 -82.3 -8.2 13.3 40.0 38.4 209 211 A A - 0 0 16 -7,-0.2 2,-0.3 -6,-0.1 -3,-0.1 -0.343 45.4-178.0 -62.6 139.0 12.6 37.3 35.8 210 212 A K - 0 0 138 -45,-0.2 2,-0.3 -5,-0.1 -35,-0.1 -0.981 20.4-163.4-138.5 161.1 9.1 37.0 34.5 211 213 A I - 0 0 12 -2,-0.3 -35,-0.2 1,-0.1 3,-0.1 -0.896 23.5-135.9-128.2 156.9 7.0 35.0 32.1 212 214 A R - 0 0 68 -37,-2.3 48,-1.0 -2,-0.3 47,-0.5 0.802 65.6 -85.2 -78.9 -32.1 3.6 35.9 30.8 213 215 A G E -fg 176 260B 0 -38,-1.6 -36,-2.8 46,-0.2 2,-0.3 -0.857 56.9 -44.6 163.0-139.0 2.3 32.5 31.4 214 216 A F E -fg 177 261B 0 46,-2.9 48,-1.8 -38,-0.3 2,-0.3 -0.879 26.0-138.5-131.1 164.8 2.1 29.1 29.7 215 217 A S E +fg 178 262B 0 -38,-1.3 -36,-2.8 -2,-0.3 2,-0.3 -0.898 24.0 179.6-123.4 155.3 1.4 27.1 26.5 216 218 A S E + g 0 263B 0 46,-1.3 48,-2.5 -2,-0.3 -35,-0.2 -0.978 54.7 30.3-151.5 161.2 -0.6 23.9 26.1 217 219 A N > + 0 0 0 -37,-2.2 3,-2.3 -2,-0.3 2,-0.2 0.585 68.6 166.3 69.2 12.0 -1.8 21.3 23.6 218 220 A V T 3 S- 0 0 11 -38,-0.5 -1,-0.2 1,-0.3 3,-0.1 -0.408 76.8 -3.3 -65.1 125.2 1.2 22.1 21.4 219 221 A S T 3 S+ 0 0 36 -2,-0.2 -1,-0.3 1,-0.2 2,-0.1 0.498 118.2 108.6 68.1 7.9 1.3 19.3 18.8 220 222 A N < - 0 0 18 -3,-2.3 47,-0.4 -40,-0.1 -1,-0.2 -0.145 67.2-135.8-105.0-173.1 -1.6 17.6 20.6 221 223 A Y + 0 0 0 47,-0.1 48,-2.5 -3,-0.1 -3,-0.1 0.229 49.1 136.1-131.3 9.7 -5.2 17.3 19.6 222 224 A N - 0 0 2 46,-0.2 2,-0.2 1,-0.1 45,-0.1 -0.286 57.1-112.2 -67.0 145.0 -7.3 18.1 22.6 223 225 A P - 0 0 28 0, 0.0 18,-2.3 0, 0.0 19,-0.3 -0.560 13.3-136.0 -75.2 147.4 -10.3 20.3 22.1 224 226 A Y S S+ 0 0 24 1,-0.3 18,-2.7 16,-0.2 2,-0.4 0.975 85.9 1.2 -65.0 -57.3 -10.3 23.8 23.5 225 227 A S S S+ 0 0 82 16,-0.2 2,-0.3 15,-0.1 -1,-0.3 -0.972 73.7 149.2-143.7 121.2 -13.9 23.7 24.8 226 228 A T - 0 0 34 -2,-0.4 16,-0.0 -3,-0.2 0, 0.0 -0.994 39.4-152.8-152.9 147.5 -16.5 21.0 24.8 227 229 A S S S+ 0 0 107 -2,-0.3 -1,-0.0 1,-0.2 13,-0.0 0.479 98.6 55.9 -92.0 -2.8 -19.4 19.7 26.8 228 230 A N S S+ 0 0 131 -3,-0.0 -1,-0.2 0, 0.0 -3,-0.0 -0.488 73.4 174.7-127.6 63.2 -18.8 16.2 25.4 229 231 A P - 0 0 37 0, 0.0 11,-0.1 0, 0.0 5,-0.0 -0.333 43.0 -84.8 -70.7 152.3 -15.1 15.2 26.1 230 232 A P > - 0 0 39 0, 0.0 3,-2.1 0, 0.0 4,-0.1 -0.138 38.1-112.4 -52.9 146.4 -13.9 11.8 25.2 231 233 A P G > S+ 0 0 115 0, 0.0 3,-2.0 0, 0.0 44,-0.1 0.781 112.1 68.8 -51.5 -33.1 -14.5 9.0 27.8 232 234 A Y G 3 S+ 0 0 51 1,-0.3 45,-0.1 42,-0.2 43,-0.0 0.637 88.9 66.1 -68.0 -11.4 -10.8 8.6 28.5 233 235 A T G X S+ 0 0 10 -3,-2.1 3,-2.3 6,-0.1 -1,-0.3 0.387 73.3 128.8 -87.8 3.1 -11.0 12.0 30.2 234 236 A S T < S+ 0 0 96 -3,-2.0 0, 0.0 1,-0.3 0, 0.0 -0.346 73.3 20.7 -61.6 130.6 -13.3 10.6 32.9 235 237 A G T 3 S+ 0 0 77 1,-0.3 -47,-0.4 -48,-0.0 -1,-0.3 0.339 98.6 117.1 91.0 -7.0 -12.0 11.4 36.4 236 238 A S < - 0 0 13 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