==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-FEB-03 1OD0 . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR T.GLOSTER,D.L.ZECHEL,A.B.BORASTON,C.M.BORASTON, . 881 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32035.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 672 76.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 108 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.8 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 . 69 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 281 31.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.5 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 8 0 2 2 0 5 0 2 0 0 5 0 4 0 0 2 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 3 7 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 4 2 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 0 0 0 0 2 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 V 0 0 149 0, 0.0 2,-0.4 0, 0.0 436,-0.2 0.000 360.0 360.0 360.0 151.8 -25.5 23.9 19.7 2 4 A K E -A 436 0A 77 434,-2.2 434,-2.0 2,-0.0 2,-0.4 -0.830 360.0-173.9-134.2 94.9 -21.8 23.9 20.5 3 5 A K E -A 435 0A 98 -2,-0.4 432,-0.2 432,-0.2 431,-0.1 -0.724 15.4-139.2 -90.0 138.7 -20.1 27.2 19.8 4 6 A F - 0 0 10 430,-2.9 3,-0.1 -2,-0.4 371,-0.0 -0.405 35.8 -74.5 -89.9 168.7 -16.3 27.4 20.1 5 7 A P > - 0 0 56 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.214 60.6 -86.2 -59.3 152.9 -14.4 30.3 21.6 6 8 A E T 3 S+ 0 0 192 1,-0.3 428,-0.0 -3,-0.1 -3,-0.0 -0.363 116.7 17.8 -59.9 137.7 -14.0 33.5 19.6 7 9 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 -3,-0.1 427,-0.0 0.449 82.8 163.7 75.0 -0.2 -11.0 33.3 17.3 8 10 A F < - 0 0 7 -3,-1.9 2,-0.8 1,-0.1 -1,-0.2 -0.252 41.1-120.9 -46.0 130.7 -10.8 29.5 17.5 9 11 A L E -b 386 0B 33 376,-2.6 378,-2.6 62,-0.0 2,-0.6 -0.714 25.6-167.4 -87.0 108.5 -8.7 28.3 14.5 10 12 A W E +b 387 0B 0 -2,-0.8 63,-1.4 376,-0.2 62,-1.3 -0.866 25.9 165.4 -91.7 121.7 -10.5 25.9 12.1 11 13 A G E -bc 388 73B 0 376,-3.2 378,-2.3 -2,-0.6 2,-0.3 -0.774 36.4-141.2-129.1 169.3 -7.9 24.3 9.8 12 14 A V E -bc 389 74B 0 61,-1.7 63,-3.0 376,-0.3 2,-0.4 -0.931 25.3-147.7-123.4 160.3 -7.1 21.7 7.3 13 15 A A E +bc 390 75B 0 376,-2.3 379,-1.1 -2,-0.3 378,-0.6 -0.968 20.6 161.9-133.1 143.5 -3.7 19.8 7.1 14 16 A T - 0 0 1 61,-2.4 2,-0.3 -2,-0.4 381,-0.0 -0.804 25.5-131.6-137.9-177.5 -1.4 18.3 4.6 15 17 A A > - 0 0 0 -2,-0.2 4,-1.1 61,-0.2 5,-0.3 -0.987 23.0-119.4-142.2 145.6 2.2 17.2 4.2 16 18 A S H >> S+ 0 0 2 -2,-0.3 4,-2.4 1,-0.2 3,-0.7 0.876 109.2 41.6 -51.1 -55.0 4.7 17.9 1.5 17 19 A Y H 34 S+ 0 0 10 102,-0.3 4,-0.4 1,-0.2 -1,-0.2 0.843 111.4 58.2 -69.0 -30.9 5.5 14.4 0.2 18 20 A Q H 34 S+ 0 0 1 -3,-0.2 378,-2.5 1,-0.1 -1,-0.2 0.761 124.5 13.1 -71.4 -23.1 1.9 13.3 0.5 19 21 A I H << S+ 0 0 2 -4,-1.1 36,-2.0 -3,-0.7 34,-1.0 0.686 110.1 70.7-123.7 -27.3 0.5 15.9 -1.9 20 22 A E < - 0 0 6 -4,-2.4 36,-2.3 -5,-0.3 37,-0.3 0.879 60.4-175.4 -68.5 -46.9 3.2 17.7 -3.9 21 23 A G + 0 0 2 -4,-0.4 30,-0.3 -5,-0.3 29,-0.2 -0.164 55.1 86.2 60.2-171.2 4.6 15.3 -6.4 22 24 A S > + 0 0 34 28,-2.8 3,-1.8 1,-0.1 28,-0.1 0.902 52.3 172.8 53.2 47.7 7.6 16.5 -8.5 23 25 A P T 3 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 27,-0.1 0.756 76.3 38.1 -64.3 -24.0 10.0 15.4 -5.8 24 26 A L T > S+ 0 0 85 26,-0.1 3,-0.7 3,-0.1 4,-0.1 0.240 88.6 127.5-109.7 13.2 13.1 16.2 -8.0 25 27 A A G X S+ 0 0 28 -3,-1.8 3,-1.6 1,-0.2 -4,-0.0 -0.341 71.6 6.7 -68.5 149.2 11.8 19.4 -9.7 26 28 A D G 3 S- 0 0 78 1,-0.3 -1,-0.2 68,-0.0 68,-0.2 0.814 134.4 -48.9 52.3 42.4 13.8 22.6 -9.7 27 29 A G G < S+ 0 0 45 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.597 88.2 158.6 79.5 12.2 17.0 21.3 -8.1 28 30 A A < - 0 0 14 -3,-1.6 54,-0.2 -4,-0.1 -1,-0.2 -0.398 38.2-125.8 -63.5 142.8 15.4 19.5 -5.2 29 31 A G - 0 0 13 52,-2.4 2,-0.1 1,-0.1 57,-0.1 -0.478 34.1 -92.6 -78.4 160.7 17.5 16.7 -3.5 30 32 A M - 0 0 77 -2,-0.1 94,-2.5 55,-0.1 95,-0.5 -0.461 39.6-145.6 -65.4 147.2 16.0 13.2 -3.1 31 33 A S B > -K 123 0C 6 92,-0.3 4,-1.9 93,-0.1 3,-0.3 -0.693 27.2-107.1-104.1 166.9 14.3 12.5 0.2 32 34 A I H > S+ 0 0 3 90,-2.6 4,-2.1 -2,-0.2 5,-0.1 0.730 120.8 57.5 -64.8 -22.4 14.3 9.2 2.1 33 35 A W H > S+ 0 0 2 89,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.823 102.8 53.1 -79.8 -31.7 10.6 8.8 1.1 34 36 A H H > S+ 0 0 21 -3,-0.3 4,-1.7 2,-0.2 -2,-0.2 0.971 116.2 38.8 -57.9 -54.7 11.5 9.0 -2.6 35 37 A T H < S+ 0 0 33 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.1 0.877 117.2 50.9 -69.7 -35.7 14.2 6.3 -2.2 36 38 A F H >< S+ 0 0 11 -4,-2.1 3,-1.4 1,-0.2 6,-0.3 0.936 113.2 43.4 -63.1 -50.9 12.0 4.2 0.1 37 39 A S H 3< S+ 0 0 6 -4,-2.3 6,-0.2 1,-0.3 -1,-0.2 0.769 109.4 58.3 -71.3 -22.8 8.9 4.3 -2.1 38 40 A H T 3< S+ 0 0 85 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.432 87.7 93.7 -84.2 3.5 11.1 3.6 -5.1 39 41 A T S X S- 0 0 67 -3,-1.4 3,-1.7 -5,-0.1 4,-0.4 -0.873 88.6-113.5 -97.2 119.3 12.3 0.4 -3.4 40 42 A P T 3 S+ 0 0 123 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.205 96.4 20.6 -52.3 133.4 10.1 -2.6 -4.5 41 43 A G T 3 S+ 0 0 80 2,-0.3 3,-0.1 -4,-0.1 -4,-0.1 0.271 97.3 94.4 94.2 -9.6 8.0 -4.1 -1.7 42 44 A N S < S+ 0 0 55 -3,-1.7 2,-0.4 -6,-0.3 -5,-0.1 0.828 84.2 38.7 -85.6 -33.6 8.0 -1.1 0.6 43 45 A V S > S- 0 0 9 -4,-0.4 3,-2.2 -6,-0.2 -2,-0.3 -0.958 94.5 -93.8-125.6 138.4 4.7 0.6 -0.4 44 46 A K G > S- 0 0 51 355,-2.7 3,-2.1 -2,-0.4 358,-0.2 -0.157 107.4 -2.5 -50.4 132.2 1.3 -0.9 -1.4 45 47 A N G 3 S- 0 0 110 1,-0.3 -1,-0.3 356,-0.1 355,-0.1 0.623 119.6 -78.3 60.5 17.8 1.0 -1.4 -5.2 46 48 A G G < S+ 0 0 52 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.738 80.4 169.5 63.8 23.4 4.4 0.2 -5.7 47 49 A D < - 0 0 36 -3,-2.1 2,-0.3 -4,-0.1 -1,-0.2 -0.327 8.3-179.7 -65.8 147.5 2.9 3.6 -5.2 48 50 A T - 0 0 24 -10,-0.1 4,-0.5 4,-0.0 3,-0.4 -0.866 41.5-109.5-132.7 176.0 5.3 6.6 -4.9 49 51 A G S S+ 0 0 1 -2,-0.3 -28,-0.2 -16,-0.2 4,-0.1 0.105 79.8 115.8 -88.9 22.4 5.0 10.4 -4.3 50 52 A D S S- 0 0 62 -29,-0.2 -28,-2.8 -28,-0.1 -1,-0.2 0.901 100.1 -1.6 -56.2 -43.2 6.2 11.1 -7.9 51 53 A V S > S+ 0 0 85 -3,-0.4 3,-2.5 -30,-0.3 5,-0.2 0.752 83.6 154.4-115.0 -50.0 2.9 12.7 -8.8 52 54 A A T 3 S- 0 0 4 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.321 84.7 -23.9 56.9-127.1 0.7 12.5 -5.8 53 55 A C T 3 S- 0 0 0 -34,-1.0 -1,-0.3 -35,-0.1 -33,-0.2 0.315 82.9-124.0 -94.8 5.1 -1.9 15.3 -6.0 54 56 A D X> + 0 0 21 -3,-2.5 4,-2.3 1,-0.1 3,-1.4 0.824 58.5 152.4 52.2 36.8 0.4 17.4 -8.2 55 57 A H H 3> + 0 0 3 -36,-2.0 4,-1.2 1,-0.3 -35,-0.2 0.728 59.6 74.6 -68.2 -22.8 0.1 20.2 -5.7 56 58 A Y H 34 S+ 0 0 16 -36,-2.3 -1,-0.3 -5,-0.2 -35,-0.1 0.839 115.0 22.1 -59.1 -31.9 3.5 21.4 -6.8 57 59 A N H <4 S+ 0 0 106 -3,-1.4 3,-0.3 -37,-0.3 -2,-0.2 0.715 128.8 46.2-100.1 -30.9 1.7 22.6 -9.9 58 60 A R H X S+ 0 0 87 -4,-2.3 4,-2.2 1,-0.2 3,-0.3 0.191 72.2 118.8-103.5 15.6 -1.9 23.0 -8.6 59 61 A W H X S+ 0 0 36 -4,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.819 72.7 53.4 -52.0 -41.6 -1.2 24.7 -5.3 60 62 A K H > S+ 0 0 115 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.915 109.1 48.5 -65.1 -44.3 -3.2 27.9 -6.2 61 63 A E H > S+ 0 0 70 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.918 111.5 50.8 -58.0 -46.2 -6.3 26.0 -7.0 62 64 A D H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.902 111.2 47.0 -61.3 -42.1 -6.0 24.0 -3.7 63 65 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.933 108.2 55.7 -65.7 -44.8 -5.6 27.2 -1.7 64 66 A E H X S+ 0 0 77 -4,-2.7 4,-3.1 1,-0.2 -1,-0.2 0.841 105.1 54.6 -54.7 -33.9 -8.6 28.7 -3.5 65 67 A I H X S+ 0 0 21 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.922 107.8 47.9 -63.5 -45.8 -10.5 25.6 -2.3 66 68 A I H <>S+ 0 0 1 -4,-1.7 5,-1.8 2,-0.2 4,-0.4 0.923 114.7 46.8 -58.0 -46.2 -9.5 26.4 1.3 67 69 A E H ><5S+ 0 0 83 -4,-2.8 3,-2.1 1,-0.2 -2,-0.2 0.970 111.5 50.5 -59.5 -56.2 -10.6 30.0 0.7 68 70 A K H 3<5S+ 0 0 130 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.835 110.5 49.2 -48.5 -42.8 -13.9 29.0 -0.9 69 71 A L T 3<5S- 0 0 8 -4,-2.3 -1,-0.3 -5,-0.2 363,-0.2 0.540 111.0-127.2 -77.0 -7.5 -14.6 26.6 2.0 70 72 A G T < 5 + 0 0 39 -3,-2.1 -3,-0.2 -4,-0.4 -2,-0.1 0.648 46.5 167.3 70.1 17.2 -13.8 29.5 4.4 71 73 A V < - 0 0 4 -5,-1.8 -1,-0.2 -6,-0.2 -60,-0.2 -0.419 26.8-151.8 -65.7 137.6 -11.3 27.5 6.3 72 74 A K + 0 0 89 -62,-1.3 40,-2.7 1,-0.1 2,-0.3 0.653 68.3 35.3 -93.3 -16.1 -9.2 29.8 8.5 73 75 A A E -cd 11 112B 0 -63,-1.4 -61,-1.7 38,-0.2 2,-0.5 -0.999 57.9-157.3-143.6 141.6 -5.9 28.0 8.9 74 76 A Y E -cd 12 113B 2 38,-2.2 40,-2.7 -2,-0.3 2,-0.6 -0.970 6.2-161.5-123.4 115.1 -3.7 25.8 6.7 75 77 A R E +cd 13 114B 0 -63,-3.0 -61,-2.4 -2,-0.5 2,-0.3 -0.873 27.9 152.9 -92.3 119.6 -1.3 23.4 8.2 76 78 A F E - d 0 115B 5 38,-2.1 40,-3.2 -2,-0.6 2,-0.3 -0.953 32.5-127.0-141.5 162.3 1.4 22.3 5.7 77 79 A S E - d 0 116B 2 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.755 12.5-129.2-113.3 161.0 4.9 21.1 5.7 78 80 A I - 0 0 0 38,-1.9 2,-0.9 -2,-0.3 41,-0.4 -0.885 22.7-125.1-106.6 134.4 8.1 22.1 3.9 79 81 A S >> - 0 0 9 -2,-0.4 3,-1.5 1,-0.2 4,-1.0 -0.722 15.5-154.0 -79.7 105.9 10.3 19.6 2.1 80 82 A W H >> S+ 0 0 0 -2,-0.9 4,-3.1 1,-0.3 3,-1.2 0.911 93.8 54.7 -44.1 -53.1 13.7 19.9 3.6 81 83 A P H 34 S+ 0 0 1 0, 0.0 -52,-2.4 0, 0.0 -1,-0.3 0.709 101.7 58.8 -61.4 -20.4 15.4 18.6 0.4 82 84 A R H <4 S+ 0 0 7 -3,-1.5 13,-0.4 -54,-0.2 14,-0.2 0.794 116.2 34.7 -69.8 -29.7 13.6 21.3 -1.7 83 85 A I H << S+ 0 0 0 -3,-1.2 9,-3.0 -4,-1.0 13,-0.2 0.884 136.6 19.0 -93.9 -48.4 15.3 23.9 0.5 84 86 A L >< - 0 0 0 -4,-3.1 3,-2.5 7,-0.2 -1,-0.3 -0.863 69.9-167.0-123.3 94.2 18.7 22.3 1.1 85 87 A P T 3 S+ 0 0 4 0, 0.0 40,-0.4 0, 0.0 -1,-0.1 0.783 92.5 36.6 -52.9 -35.1 19.2 19.6 -1.5 86 88 A E T 3 S- 0 0 100 2,-0.3 2,-0.8 4,-0.3 5,-0.1 0.178 117.2-112.3 -97.4 10.1 22.2 18.0 0.4 87 89 A G S < S+ 0 0 0 -3,-2.5 2,-0.3 -7,-0.2 57,-0.1 -0.207 92.9 35.0 89.5 -46.4 20.5 18.7 3.8 88 90 A T S S+ 0 0 35 -2,-0.8 2,-0.7 55,-0.1 -2,-0.3 -0.853 105.6 23.2-128.1 174.7 23.1 21.3 4.9 89 91 A G S S+ 0 0 49 -2,-0.3 -2,-0.0 -4,-0.1 2,-0.0 -0.664 97.1 61.3 80.3-112.8 25.1 24.0 3.1 90 92 A R - 0 0 133 -2,-0.7 2,-0.4 1,-0.1 -4,-0.3 -0.218 66.2-147.2 -63.3 131.2 23.6 25.1 -0.2 91 93 A V - 0 0 60 -7,-0.2 2,-0.9 -6,-0.1 -7,-0.2 -0.813 9.5-138.5 -98.5 134.2 20.1 26.7 -0.3 92 94 A N >> - 0 0 14 -9,-3.0 4,-1.8 -2,-0.4 3,-0.8 -0.813 9.5-162.9 -95.8 104.0 17.9 26.2 -3.3 93 95 A Q H 3> S+ 0 0 101 -2,-0.9 4,-2.6 1,-0.2 -1,-0.2 0.837 89.4 58.2 -56.1 -36.0 16.2 29.5 -4.1 94 96 A K H 3> S+ 0 0 117 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.840 104.0 52.2 -66.0 -33.4 13.5 27.8 -6.3 95 97 A G H <> S+ 0 0 1 -3,-0.8 4,-1.6 -13,-0.4 5,-0.2 0.936 111.0 46.7 -61.6 -49.1 12.5 25.7 -3.2 96 98 A L H X S+ 0 0 2 -4,-1.8 4,-2.7 -14,-0.2 -2,-0.2 0.911 109.0 56.4 -57.7 -41.7 12.2 28.9 -1.2 97 99 A D H X S+ 0 0 61 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.905 103.0 54.8 -58.5 -45.6 10.2 30.4 -4.2 98 100 A F H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.925 114.9 37.6 -53.8 -51.0 7.6 27.6 -4.1 99 101 A Y H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 -1,-0.2 0.866 111.4 59.8 -74.0 -33.9 6.8 28.0 -0.4 100 102 A N H X S+ 0 0 30 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.939 106.2 48.8 -56.2 -47.9 7.0 31.9 -0.6 101 103 A R H X S+ 0 0 105 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.909 112.4 47.6 -58.8 -45.0 4.2 31.8 -3.2 102 104 A I H X S+ 0 0 2 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.923 113.8 48.0 -61.2 -43.9 2.1 29.6 -1.1 103 105 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.953 112.2 47.3 -63.7 -50.9 2.6 31.7 2.0 104 106 A D H X S+ 0 0 73 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.864 112.4 51.5 -59.4 -37.6 1.9 35.0 0.3 105 107 A T H X S+ 0 0 15 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.885 109.0 49.4 -68.1 -42.5 -1.3 33.6 -1.2 106 108 A L H <>S+ 0 0 0 -4,-2.2 5,-2.7 2,-0.2 3,-0.2 0.962 113.4 45.7 -60.0 -53.6 -2.6 32.3 2.1 107 109 A L H ><5S+ 0 0 71 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.884 109.5 56.1 -59.1 -41.7 -2.0 35.6 3.8 108 110 A E H 3<5S+ 0 0 156 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.902 112.2 42.9 -51.0 -45.7 -3.6 37.5 0.8 109 111 A K T 3<5S- 0 0 47 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.244 120.0-107.6 -92.5 13.9 -6.7 35.3 1.3 110 112 A G T < 5S+ 0 0 59 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.759 71.5 140.6 68.4 26.7 -6.8 35.6 5.1 111 113 A I < - 0 0 3 -5,-2.7 -38,-0.2 -6,-0.2 -1,-0.2 -0.878 50.2-130.2-101.6 131.4 -5.7 32.1 5.8 112 114 A T E -d 73 0B 45 -40,-2.7 -38,-2.2 -2,-0.5 2,-0.4 -0.713 19.5-138.0 -83.5 116.5 -3.2 31.5 8.7 113 115 A P E -d 74 0B 5 0, 0.0 45,-0.6 0, 0.0 2,-0.6 -0.624 16.0-170.9 -75.1 123.3 -0.2 29.3 7.8 114 116 A F E -de 75 158B 0 -40,-2.7 -38,-2.1 -2,-0.4 2,-0.6 -0.967 18.3-154.4-107.4 110.3 0.9 26.7 10.3 115 117 A V E -de 76 159B 0 43,-2.2 45,-2.6 -2,-0.6 2,-0.7 -0.764 10.8-155.3 -97.1 117.7 4.2 25.4 9.0 116 118 A T E -de 77 160B 0 -40,-3.2 -38,-1.9 -2,-0.6 3,-0.2 -0.822 5.9-165.0 -82.4 115.5 5.4 21.9 9.8 117 119 A I E S+ 0 0 0 43,-3.3 2,-0.5 -2,-0.7 -37,-0.2 0.931 77.4 28.6 -68.3 -45.6 9.2 22.1 9.5 118 120 A Y E + e 0 162B 3 43,-1.7 45,-2.2 42,-0.5 -1,-0.3 -0.912 55.5 157.7-124.7 108.0 9.7 18.3 9.5 119 121 A H S S- 0 0 2 -2,-0.5 -102,-0.3 -41,-0.4 -42,-0.1 -0.346 75.4 -77.5-123.2 49.7 7.0 15.9 8.2 120 122 A W S S+ 0 0 11 1,-0.1 2,-1.4 43,-0.1 -88,-0.1 0.149 96.0 115.3 93.5 -14.4 9.2 12.9 7.4 121 123 A D + 0 0 2 -43,-0.2 -41,-0.2 -89,-0.1 -1,-0.1 -0.446 43.7 179.2 -89.1 63.9 10.9 13.7 4.1 122 124 A L - 0 0 0 -2,-1.4 -90,-2.6 1,-0.1 -89,-0.3 -0.341 40.4 -97.1 -57.0 140.5 14.5 13.8 5.4 123 125 A P B >> -K 31 0C 0 0, 0.0 4,-1.3 0, 0.0 3,-1.2 -0.461 26.1-133.0 -58.8 128.3 17.1 14.6 2.6 124 126 A F H 3> S+ 0 0 59 -94,-2.5 4,-1.8 1,-0.2 5,-0.2 0.820 104.6 65.9 -48.5 -37.2 18.6 11.3 1.4 125 127 A A H 34 S+ 0 0 21 -95,-0.5 4,-0.3 -40,-0.4 -1,-0.2 0.824 102.7 46.2 -60.1 -34.0 22.0 13.0 1.7 126 128 A L H X4>S+ 0 0 0 -3,-1.2 5,-2.5 2,-0.2 3,-0.8 0.801 105.7 59.2 -75.8 -32.4 21.6 13.2 5.5 127 129 A Q H ><5S+ 0 0 31 -4,-1.3 3,-2.3 1,-0.3 -2,-0.2 0.889 97.7 60.4 -64.0 -35.3 20.3 9.5 5.6 128 130 A L T 3<5S+ 0 0 125 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.758 105.0 50.3 -60.8 -24.4 23.7 8.5 4.1 129 131 A K T < 5S- 0 0 112 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.148 136.9 -86.0 -98.6 16.5 25.2 10.1 7.2 130 132 A G T X 5 - 0 0 27 -3,-2.3 3,-2.1 3,-0.1 -3,-0.2 0.259 52.5-146.4 104.1 -13.5 22.9 8.2 9.6 131 133 A G G > S+ 0 0 121 -2,-0.5 3,-1.5 1,-0.3 4,-0.3 0.781 97.2 71.0 -49.3 -32.5 23.8 13.1 17.0 136 138 A E T >> S+ 0 0 107 1,-0.3 4,-2.1 2,-0.2 3,-0.9 0.630 73.0 84.3 -65.0 -13.5 24.9 15.7 14.4 137 139 A I H <> S+ 0 0 0 -3,-2.8 4,-3.2 -6,-0.3 5,-0.3 0.804 79.6 66.4 -60.5 -26.0 21.3 15.9 13.1 138 140 A A H <> S+ 0 0 0 -3,-1.5 4,-1.6 -4,-0.3 -1,-0.2 0.899 106.1 42.1 -59.2 -39.5 20.6 18.4 15.9 139 141 A D H <> S+ 0 0 83 -3,-0.9 4,-2.5 -4,-0.3 -2,-0.2 0.913 115.3 49.0 -68.6 -49.2 23.1 20.8 14.1 140 142 A W H X S+ 0 0 18 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.924 113.6 46.7 -56.0 -46.0 21.7 19.9 10.6 141 143 A F H X S+ 0 0 0 -4,-3.2 4,-3.2 1,-0.2 -1,-0.2 0.892 110.5 53.3 -66.1 -40.3 18.1 20.5 11.8 142 144 A A H X S+ 0 0 4 -4,-1.6 4,-2.5 -5,-0.3 -1,-0.2 0.920 110.4 47.1 -56.7 -48.3 19.1 23.7 13.5 143 145 A E H X S+ 0 0 73 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.910 114.0 46.8 -63.5 -43.9 20.7 25.0 10.3 144 146 A Y H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 3,-0.2 0.947 112.0 50.8 -60.7 -50.8 17.6 24.0 8.2 145 147 A S H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.895 108.0 53.8 -56.6 -42.9 15.3 25.6 10.8 146 148 A R H X S+ 0 0 86 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.877 105.6 52.5 -57.6 -44.0 17.3 28.8 10.7 147 149 A V H X S+ 0 0 21 -4,-1.8 4,-2.3 -3,-0.2 5,-0.2 0.942 111.6 46.5 -59.3 -47.7 17.0 29.1 6.9 148 150 A L H X>S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 5,-0.5 0.925 113.8 47.6 -61.2 -47.9 13.2 28.7 7.2 149 151 A F H X5S+ 0 0 4 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.930 113.3 48.2 -58.5 -47.6 12.9 31.3 10.0 150 152 A E H <5S+ 0 0 126 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.859 121.2 35.7 -63.5 -38.7 15.1 33.8 8.2 151 153 A N H <5S+ 0 0 53 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.824 135.5 16.4 -85.5 -35.4 13.2 33.4 4.9 152 154 A F H >X5S+ 0 0 0 -4,-3.2 4,-3.2 -5,-0.2 3,-1.8 0.522 95.5 92.4-117.0 -10.7 9.6 33.0 6.1 153 155 A G T 3< - 0 0 6 54,-1.2 4,-2.0 -2,-0.6 3,-0.5 0.900 63.9-173.3 45.7 63.7 4.9 12.6 15.2 165 167 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.776 81.2 62.9 -58.7 -26.8 8.5 11.9 16.3 166 168 A W H >>S+ 0 0 10 2,-0.2 4,-3.0 1,-0.2 5,-0.7 0.940 106.7 44.2 -61.1 -46.8 7.4 8.5 17.7 167 169 A V H >>S+ 0 0 0 -3,-0.5 5,-1.5 3,-0.2 4,-1.2 0.950 111.8 53.0 -59.9 -49.7 6.4 7.3 14.2 168 170 A V H <5S+ 0 0 10 -4,-2.0 4,-0.3 -5,-0.2 -2,-0.2 0.925 120.7 32.3 -50.4 -52.7 9.6 8.7 12.7 169 171 A A H X5S+ 0 0 0 -4,-2.4 4,-1.9 3,-0.2 5,-0.3 0.974 130.3 30.3 -70.6 -57.0 11.8 6.8 15.2 170 172 A I H X>S+ 0 0 0 -4,-3.0 5,-2.6 -5,-0.3 4,-1.9 0.931 126.7 37.2 -79.8 -49.1 9.8 3.7 15.9 171 173 A V H < S- 0 0 5 -7,-1.6 3,-2.5 4,-0.2 4,-0.3 -0.845 104.6 -40.1-122.8 158.4 8.3 3.8 7.0 179 181 A A T 3 S+ 0 0 8 1,-0.4 -6,-0.1 -2,-0.3 -146,-0.1 -0.322 124.3 32.1 -52.5 143.8 11.5 5.4 5.6 180 182 A P T 3 S- 0 0 30 0, 0.0 -1,-0.4 0, 0.0 -7,-0.1 -0.977 92.1-145.8 -86.6 13.1 14.2 4.8 6.2 181 183 A G < + 0 0 32 -3,-2.5 2,-0.2 -9,-0.5 -8,-0.2 0.830 39.3 150.2 77.7 36.3 13.0 1.2 6.7 182 184 A M - 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