==== 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 19-JUN-03 1OIM . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR T.GLOSTER,D.L.ZECHEL,A.B.BORASTON,C.M.BORASTON, . 887 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32454.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 683 77.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 109 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 3.8 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 . 6 0.7 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 . 64 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 285 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.7 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 4 0 2 1 1 3 1 4 0 0 2 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 9 5 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 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 3 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 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 0 151 0, 0.0 2,-0.5 0, 0.0 442,-0.2 0.000 360.0 360.0 360.0 140.4 -25.6 24.0 19.9 2 4 A K E -A 442 0A 80 440,-2.3 440,-1.9 2,-0.0 2,-0.3 -0.874 360.0-173.0-126.7 95.2 -21.9 23.7 20.7 3 5 A K E -A 441 0A 137 -2,-0.5 438,-0.2 438,-0.2 437,-0.1 -0.734 13.1-140.9 -92.4 139.2 -20.2 27.1 20.0 4 6 A F - 0 0 10 436,-2.7 3,-0.1 -2,-0.3 377,-0.0 -0.512 35.7 -78.2 -94.5 162.5 -16.4 27.4 20.3 5 7 A P > - 0 0 59 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 -0.160 58.7 -87.3 -57.6 155.9 -14.5 30.4 21.8 6 8 A E T 3 S+ 0 0 200 1,-0.2 434,-0.0 -3,-0.1 -3,-0.0 -0.379 116.0 20.7 -63.8 140.1 -14.1 33.6 19.7 7 9 A G T 3 S+ 0 0 63 1,-0.2 -1,-0.2 -3,-0.1 433,-0.0 0.353 83.2 159.6 80.5 -7.0 -11.0 33.4 17.5 8 10 A F < - 0 0 12 -3,-1.7 2,-0.8 1,-0.1 -1,-0.2 -0.171 42.2-121.2 -45.6 137.7 -10.8 29.6 17.7 9 11 A L E -b 392 0B 35 382,-2.3 384,-2.7 63,-0.0 2,-0.6 -0.791 24.3-167.8 -98.7 107.8 -8.8 28.4 14.7 10 12 A W E +b 393 0B 3 -2,-0.8 63,-1.6 382,-0.2 62,-1.3 -0.842 25.9 168.5 -88.4 121.2 -10.5 26.0 12.3 11 13 A G E -bc 394 73B 0 382,-3.2 384,-2.4 -2,-0.6 2,-0.3 -0.795 35.1-141.5-129.0 166.9 -8.0 24.4 10.0 12 14 A V E -bc 395 74B 0 61,-1.8 63,-3.0 -2,-0.3 2,-0.4 -0.937 25.3-147.5-121.1 158.9 -7.1 21.8 7.4 13 15 A A E +bc 396 75B 0 382,-2.1 385,-1.2 -2,-0.3 384,-0.6 -0.955 21.2 160.1-131.0 141.2 -3.8 19.9 7.2 14 16 A T - 0 0 0 61,-2.5 2,-0.3 -2,-0.4 387,-0.0 -0.807 25.4-132.6-135.6-176.2 -1.4 18.4 4.6 15 17 A A > - 0 0 0 -2,-0.2 4,-1.1 61,-0.2 3,-0.3 -0.987 23.0-119.7-143.4 143.9 2.3 17.3 4.2 16 18 A S H >> S+ 0 0 1 -2,-0.3 4,-2.3 1,-0.2 3,-0.8 0.879 109.4 42.3 -47.0 -55.7 4.7 18.0 1.4 17 19 A Y H 34 S+ 0 0 10 102,-0.3 4,-0.4 1,-0.2 -1,-0.2 0.844 111.1 57.9 -71.4 -27.4 5.6 14.5 0.2 18 20 A Q H 34 S+ 0 0 1 -3,-0.3 384,-2.3 1,-0.1 -1,-0.2 0.754 124.5 13.2 -72.5 -23.6 1.9 13.4 0.4 19 21 A I H << S+ 0 0 2 -4,-1.1 36,-2.3 -3,-0.8 34,-0.8 0.672 109.7 71.3-123.2 -27.8 0.5 16.0 -2.0 20 22 A E < - 0 0 7 -4,-2.3 36,-2.5 -5,-0.3 37,-0.3 0.883 60.2-176.1 -70.5 -45.0 3.2 17.8 -4.0 21 23 A G + 0 0 3 -4,-0.4 30,-0.3 -5,-0.3 29,-0.2 -0.178 54.7 86.1 59.2-170.0 4.6 15.3 -6.5 22 24 A S > + 0 0 35 28,-2.7 3,-1.6 1,-0.1 28,-0.1 0.896 52.0 171.4 51.1 49.0 7.5 16.6 -8.6 23 25 A P T 3 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 27,-0.1 0.694 75.2 39.6 -66.8 -17.9 10.1 15.5 -5.9 24 26 A L T > S+ 0 0 90 26,-0.1 3,-0.6 6,-0.1 -2,-0.1 0.270 88.9 123.6-113.8 9.3 13.1 16.2 -8.1 25 27 A A G X S+ 0 0 29 -3,-1.6 3,-1.6 1,-0.2 -4,-0.0 -0.350 71.7 8.7 -72.1 149.7 11.8 19.4 -9.8 26 28 A D G 3 S- 0 0 75 1,-0.3 -1,-0.2 -2,-0.0 68,-0.2 0.775 133.4 -50.1 53.9 38.2 13.8 22.7 -9.7 27 29 A G G < S+ 0 0 45 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.543 88.4 158.3 86.1 5.3 17.0 21.4 -8.2 28 30 A A < - 0 0 14 -3,-1.6 54,-0.2 1,-0.1 -1,-0.2 -0.328 37.8-127.0 -59.5 140.7 15.5 19.5 -5.2 29 31 A G - 0 0 13 52,-2.2 2,-0.1 1,-0.1 57,-0.1 -0.472 34.2 -92.5 -77.0 159.7 17.6 16.8 -3.6 30 32 A M - 0 0 75 -2,-0.1 94,-2.4 55,-0.1 95,-0.5 -0.433 39.8-146.3 -63.7 148.2 16.1 13.3 -3.2 31 33 A S B > -J 123 0C 6 92,-0.3 4,-1.8 93,-0.1 3,-0.2 -0.708 27.1-106.5-104.4 170.3 14.4 12.5 0.2 32 34 A I H > S+ 0 0 4 90,-2.5 4,-2.0 -2,-0.2 5,-0.1 0.715 120.8 56.6 -67.1 -22.7 14.3 9.2 2.1 33 35 A W H > S+ 0 0 2 89,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.828 103.2 53.7 -79.3 -31.9 10.6 8.8 1.0 34 36 A H H > S+ 0 0 21 -3,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.970 116.5 37.8 -57.2 -54.4 11.6 9.0 -2.7 35 37 A T H < S+ 0 0 34 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.870 117.5 51.4 -71.9 -34.7 14.2 6.2 -2.3 36 38 A F H >< S+ 0 0 11 -4,-2.0 3,-1.3 1,-0.2 6,-0.3 0.930 113.3 43.2 -63.8 -48.6 12.0 4.2 0.1 37 39 A S H 3< S+ 0 0 6 -4,-2.5 6,-0.2 1,-0.3 -2,-0.2 0.779 109.5 58.5 -73.5 -24.8 8.9 4.3 -2.1 38 40 A H T 3< S+ 0 0 89 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.427 87.2 92.6 -80.3 3.9 11.1 3.5 -5.2 39 41 A T S X S- 0 0 68 -3,-1.3 3,-1.6 -4,-0.1 4,-0.4 -0.871 88.7-112.8 -97.0 122.9 12.3 0.3 -3.5 40 42 A P T 3 S+ 0 0 124 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.257 96.7 21.8 -56.0 135.4 10.1 -2.7 -4.5 41 43 A G T 3 S+ 0 0 78 2,-0.3 -4,-0.1 -4,-0.1 3,-0.1 0.173 96.5 93.5 97.3 -15.2 8.0 -4.1 -1.7 42 44 A N S < S+ 0 0 56 -3,-1.6 2,-0.4 -6,-0.3 -5,-0.1 0.817 84.8 38.9 -83.5 -32.2 7.9 -1.1 0.6 43 45 A V S > S- 0 0 11 -4,-0.4 3,-2.2 -6,-0.2 -2,-0.3 -0.965 93.7 -94.9-124.8 137.0 4.7 0.6 -0.5 44 46 A K G > S- 0 0 33 361,-2.4 3,-2.1 -2,-0.4 364,-0.2 -0.167 107.5 -1.4 -45.8 131.9 1.3 -0.9 -1.5 45 47 A N G 3 S- 0 0 103 1,-0.3 -1,-0.3 362,-0.1 361,-0.0 0.600 119.7 -79.7 57.5 17.4 0.9 -1.3 -5.3 46 48 A G G < S+ 0 0 53 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.782 79.7 171.0 60.9 27.6 4.4 0.2 -5.7 47 49 A D < - 0 0 34 -3,-2.1 2,-0.3 358,-0.1 -1,-0.2 -0.357 7.4-179.8 -65.2 146.7 2.9 3.7 -5.3 48 50 A T - 0 0 23 -10,-0.1 4,-0.5 -2,-0.1 3,-0.4 -0.870 41.1-108.7-133.2 178.4 5.3 6.6 -4.9 49 51 A G S S+ 0 0 1 -2,-0.3 -28,-0.3 1,-0.2 4,-0.1 0.165 79.6 114.9 -90.3 17.1 5.1 10.4 -4.4 50 52 A D S S- 0 0 60 -29,-0.2 -28,-2.7 -28,-0.1 -1,-0.2 0.856 100.3 -1.3 -55.2 -41.3 6.3 11.1 -8.0 51 53 A V S > S+ 0 0 87 -3,-0.4 3,-2.5 -30,-0.3 5,-0.2 0.739 83.5 153.3-115.9 -50.6 2.9 12.7 -8.9 52 54 A A T 3 S- 0 0 4 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.299 85.1 -22.5 54.9-126.7 0.6 12.5 -5.9 53 55 A C T 3 S- 0 0 0 -34,-0.8 -1,-0.3 -35,-0.1 -33,-0.1 0.313 83.1-124.2 -91.5 5.8 -1.9 15.3 -6.1 54 56 A D X> + 0 0 21 -3,-2.5 4,-2.3 1,-0.1 3,-1.9 0.786 58.3 152.9 49.7 33.5 0.4 17.4 -8.3 55 57 A H H 3> + 0 0 3 -36,-2.3 4,-1.3 1,-0.3 -35,-0.2 0.762 59.7 75.2 -62.1 -24.8 0.1 20.2 -5.7 56 58 A Y H 34 S+ 0 0 15 -36,-2.5 -1,-0.3 -37,-0.3 -35,-0.1 0.819 114.5 21.3 -56.8 -32.7 3.5 21.4 -6.9 57 59 A N H <4 S+ 0 0 103 -3,-1.9 3,-0.3 -37,-0.3 -2,-0.2 0.687 128.8 47.2-101.5 -29.1 1.6 22.7 -10.0 58 60 A R H X S+ 0 0 84 -4,-2.3 4,-1.9 -38,-0.2 3,-0.3 0.218 72.2 117.9-102.5 15.2 -1.9 23.0 -8.7 59 61 A W H X S+ 0 0 25 -4,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.822 73.5 53.1 -51.5 -42.9 -1.1 24.8 -5.3 60 62 A K H > S+ 0 0 115 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.920 109.0 48.7 -62.1 -47.2 -3.1 28.0 -6.2 61 63 A E H > S+ 0 0 80 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.866 110.2 52.2 -59.0 -41.1 -6.3 26.0 -7.0 62 64 A D H X S+ 0 0 0 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.876 109.8 48.1 -66.3 -37.1 -6.0 24.1 -3.8 63 65 A I H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 3,-0.3 0.937 106.3 56.9 -69.8 -46.5 -5.7 27.2 -1.7 64 66 A E H X S+ 0 0 91 -4,-2.4 4,-3.4 1,-0.2 -1,-0.2 0.845 104.7 54.2 -48.8 -38.0 -8.7 28.8 -3.5 65 67 A I H X S+ 0 0 23 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.904 107.8 47.9 -61.5 -44.6 -10.6 25.7 -2.3 66 68 A I H <>S+ 0 0 0 -4,-1.4 5,-1.5 -3,-0.3 4,-0.5 0.925 115.2 46.7 -60.4 -45.9 -9.5 26.4 1.3 67 69 A E H ><5S+ 0 0 85 -4,-3.0 3,-2.4 1,-0.2 -2,-0.2 0.981 111.8 48.8 -58.4 -58.9 -10.6 30.1 0.7 68 70 A K H 3<5S+ 0 0 111 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.791 110.9 52.6 -49.5 -35.1 -14.0 29.0 -0.9 69 71 A L T 3<5S- 0 0 10 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.569 108.9-127.6 -79.8 -10.7 -14.6 26.7 2.1 70 72 A G T < 5 + 0 0 42 -3,-2.4 -3,-0.2 -4,-0.5 -2,-0.1 0.596 48.4 163.2 73.2 11.6 -14.0 29.5 4.5 71 73 A V < - 0 0 4 -5,-1.5 -1,-0.2 -6,-0.2 -60,-0.2 -0.415 28.6-153.9 -65.6 136.2 -11.3 27.5 6.5 72 74 A K + 0 0 53 -62,-1.3 40,-2.7 1,-0.1 2,-0.3 0.670 67.9 36.3 -92.4 -19.9 -9.3 29.9 8.6 73 75 A A E -cd 11 112B 0 -63,-1.6 -61,-1.8 38,-0.2 2,-0.5 -0.991 57.6-158.8-138.9 144.2 -5.9 28.0 9.0 74 76 A Y E -cd 12 113B 2 38,-2.3 40,-2.8 -2,-0.3 2,-0.6 -0.983 5.4-162.2-125.6 118.8 -3.8 25.8 6.8 75 77 A R E +cd 13 114B 0 -63,-3.0 -61,-2.5 -2,-0.5 2,-0.3 -0.897 27.5 153.9 -96.7 119.5 -1.2 23.4 8.2 76 78 A F E - d 0 115B 5 38,-2.1 40,-3.1 -2,-0.6 2,-0.3 -0.926 32.3-124.0-139.0 166.1 1.3 22.3 5.7 77 79 A S E - d 0 116B 1 -2,-0.3 2,-0.5 38,-0.2 40,-0.2 -0.764 11.9-129.2-114.7 162.0 4.9 21.1 5.6 78 80 A I - 0 0 0 38,-1.8 2,-0.9 -2,-0.3 41,-0.4 -0.916 22.4-125.8-108.3 131.6 8.1 22.1 4.0 79 81 A S >> - 0 0 10 -2,-0.5 3,-1.4 1,-0.2 4,-1.0 -0.646 15.8-154.5 -75.5 104.6 10.2 19.6 2.1 80 82 A W H >> S+ 0 0 0 -2,-0.9 4,-2.7 1,-0.3 3,-1.3 0.909 92.8 52.0 -45.0 -52.3 13.7 19.9 3.6 81 83 A P H 34 S+ 0 0 2 0, 0.0 -52,-2.2 0, 0.0 -1,-0.3 0.704 101.8 60.4 -67.9 -17.7 15.5 18.6 0.4 82 84 A R H <4 S+ 0 0 7 -3,-1.4 13,-0.4 -54,-0.2 14,-0.2 0.777 115.3 36.3 -65.6 -28.3 13.7 21.3 -1.7 83 85 A I H << S+ 0 0 0 -3,-1.3 9,-2.9 -4,-1.0 13,-0.2 0.894 136.0 17.6 -94.9 -48.7 15.4 23.9 0.5 84 86 A L S >< S- 0 0 0 -4,-2.7 3,-2.3 7,-0.2 -1,-0.3 -0.890 70.6-165.9-124.6 93.9 18.8 22.4 1.1 85 87 A P T 3 S+ 0 0 5 0, 0.0 40,-0.4 0, 0.0 39,-0.1 0.796 92.6 38.9 -52.7 -34.4 19.3 19.6 -1.5 86 88 A E T 3 S- 0 0 94 4,-0.3 2,-0.8 2,-0.3 5,-0.1 0.198 117.6-112.1 -97.6 11.8 22.2 18.1 0.4 87 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 -7,-0.2 57,-0.1 -0.173 94.0 32.9 88.2 -45.3 20.6 18.7 3.7 88 90 A T S S+ 0 0 35 -2,-0.8 2,-0.7 55,-0.1 -2,-0.3 -0.878 106.4 24.0-132.4 172.2 23.1 21.3 4.8 89 91 A G S S+ 0 0 48 -2,-0.3 -2,-0.0 -4,-0.1 0, 0.0 -0.706 96.8 62.6 82.2-111.5 25.1 24.0 3.0 90 92 A R - 0 0 131 -2,-0.7 2,-0.4 1,-0.1 -4,-0.3 -0.214 66.3-148.2 -61.2 132.3 23.6 25.1 -0.3 91 93 A V - 0 0 60 -7,-0.2 2,-0.9 -6,-0.1 -7,-0.2 -0.868 9.6-139.2-101.9 130.8 20.2 26.8 -0.3 92 94 A N >> - 0 0 16 -9,-2.9 4,-1.6 -2,-0.4 3,-1.1 -0.794 8.5-161.7 -93.1 101.8 18.0 26.2 -3.4 93 95 A Q H 3> S+ 0 0 106 -2,-0.9 4,-2.7 1,-0.3 -1,-0.2 0.842 89.4 58.6 -52.5 -36.2 16.3 29.6 -4.2 94 96 A K H 3> S+ 0 0 118 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.836 103.2 52.7 -66.3 -30.7 13.6 27.8 -6.3 95 97 A G H <> S+ 0 0 2 -3,-1.1 4,-1.4 -13,-0.4 -1,-0.2 0.909 110.7 46.6 -68.2 -44.2 12.5 25.7 -3.3 96 98 A L H X S+ 0 0 1 -4,-1.6 4,-2.9 -14,-0.2 -2,-0.2 0.921 108.6 56.8 -60.3 -44.8 12.1 28.9 -1.2 97 99 A D H X S+ 0 0 60 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.919 103.3 54.7 -52.8 -46.4 10.2 30.5 -4.2 98 100 A F H X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 -1,-0.2 0.901 114.4 37.8 -57.8 -46.1 7.6 27.7 -4.1 99 101 A Y H X S+ 0 0 1 -4,-1.4 4,-2.9 2,-0.2 -1,-0.2 0.877 111.6 60.2 -74.6 -36.7 6.8 28.1 -0.4 100 102 A N H X S+ 0 0 30 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.921 105.2 49.1 -50.9 -48.1 7.0 31.9 -0.6 101 103 A R H X S+ 0 0 109 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.910 112.9 47.0 -61.1 -42.0 4.2 31.9 -3.3 102 104 A I H X S+ 0 0 2 -4,-1.3 4,-2.0 -5,-0.2 -2,-0.2 0.911 113.4 48.8 -65.5 -41.8 2.0 29.6 -1.0 103 105 A I H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 -2,-0.2 0.957 112.6 46.3 -64.1 -50.4 2.7 31.8 2.0 104 106 A D H X S+ 0 0 76 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.878 112.3 51.5 -60.0 -41.4 1.9 35.1 0.3 105 107 A T H X S+ 0 0 15 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.890 108.4 51.2 -63.0 -43.7 -1.3 33.7 -1.3 106 108 A L H <>S+ 0 0 0 -4,-2.0 5,-3.2 2,-0.2 -1,-0.2 0.912 111.2 47.2 -60.7 -45.1 -2.5 32.4 2.1 107 109 A L H ><5S+ 0 0 71 -4,-2.0 3,-1.3 3,-0.2 -2,-0.2 0.883 108.3 55.9 -67.7 -38.1 -2.0 35.8 3.7 108 110 A E H 3<5S+ 0 0 167 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.886 112.4 42.4 -55.0 -42.3 -3.8 37.6 0.8 109 111 A K T 3<5S- 0 0 58 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.272 119.1-112.3 -93.4 11.3 -6.8 35.4 1.4 110 112 A G T < 5 + 0 0 58 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.777 67.0 144.1 62.4 30.8 -6.6 35.8 5.2 111 113 A I < - 0 0 3 -5,-3.2 -38,-0.2 -6,-0.2 -1,-0.2 -0.855 49.2-127.7 -95.2 133.9 -5.7 32.1 5.9 112 114 A T E -d 73 0B 44 -40,-2.7 -38,-2.3 -2,-0.4 2,-0.4 -0.739 20.8-137.0 -82.5 117.4 -3.2 31.6 8.8 113 115 A P E -d 74 0B 5 0, 0.0 45,-0.6 0, 0.0 2,-0.5 -0.620 17.0-171.6 -76.8 127.6 -0.2 29.4 7.8 114 116 A F E -de 75 158B 0 -40,-2.8 -38,-2.1 -2,-0.4 2,-0.6 -0.980 17.1-156.0-111.1 111.2 0.9 26.8 10.3 115 117 A V E -de 76 159B 0 43,-2.0 45,-2.7 -2,-0.5 2,-0.7 -0.788 10.8-154.7 -98.9 119.1 4.2 25.4 9.0 116 118 A T E -de 77 160B 0 -40,-3.1 -38,-1.8 -2,-0.6 3,-0.2 -0.835 6.3-162.5 -83.4 116.8 5.4 21.9 9.9 117 119 A I E S+ 0 0 0 43,-3.3 2,-0.5 -2,-0.7 -37,-0.2 0.922 78.1 27.1 -67.8 -41.1 9.2 22.1 9.6 118 120 A Y E + e 0 162B 3 43,-1.3 45,-2.2 42,-0.4 -1,-0.3 -0.925 55.2 159.6-132.0 107.9 9.7 18.3 9.4 119 121 A H S S- 0 0 2 -2,-0.5 -102,-0.3 -41,-0.4 -42,-0.1 -0.353 75.5 -75.5-124.1 50.0 7.0 15.9 8.2 120 122 A W S S+ 0 0 15 1,-0.1 2,-1.3 43,-0.1 -88,-0.1 0.132 97.2 113.6 94.8 -15.8 9.1 12.8 7.4 121 123 A D + 0 0 2 -43,-0.1 -41,-0.2 -89,-0.1 -1,-0.1 -0.479 44.4 179.4 -91.4 64.7 10.9 13.7 4.1 122 124 A L - 0 0 0 -2,-1.3 -90,-2.5 1,-0.1 -89,-0.3 -0.349 41.1 -95.0 -56.3 140.5 14.5 13.9 5.4 123 125 A P B >> -J 31 0C 0 0, 0.0 4,-1.4 0, 0.0 3,-1.1 -0.437 27.6-134.2 -57.5 128.8 17.1 14.7 2.7 124 126 A F H 3> S+ 0 0 57 -94,-2.4 4,-1.6 1,-0.2 3,-0.2 0.855 103.8 65.2 -50.4 -39.3 18.6 11.4 1.4 125 127 A A H 34 S+ 0 0 32 -95,-0.5 4,-0.4 -40,-0.4 -1,-0.2 0.835 102.8 47.5 -58.9 -33.1 22.1 12.9 1.7 126 128 A L H X4>S+ 0 0 1 -3,-1.1 5,-2.6 1,-0.2 3,-1.0 0.840 103.8 59.3 -77.6 -34.1 21.6 13.1 5.5 127 129 A Q H ><5S+ 0 0 30 -4,-1.4 3,-2.1 3,-0.2 -2,-0.2 0.877 97.9 61.1 -58.7 -33.9 20.4 9.5 5.7 128 130 A L T 3<5S+ 0 0 128 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.760 104.9 49.5 -62.1 -24.1 23.7 8.5 4.1 129 131 A K T < 5S- 0 0 108 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.106 137.8 -86.7-101.5 15.2 25.3 10.1 7.2 130 132 A G T X 5 - 0 0 28 -3,-2.1 3,-2.0 3,-0.1 -3,-0.2 0.300 51.6-144.9 105.0 -10.5 22.9 8.2 9.5 131 133 A G G > S+ 0 0 124 -2,-0.5 3,-1.7 1,-0.3 4,-0.3 0.784 97.2 72.3 -50.0 -33.0 23.9 13.1 17.1 136 138 A E T >> S+ 0 0 99 1,-0.3 4,-2.1 2,-0.2 3,-0.9 0.627 72.3 83.5 -60.5 -17.3 24.9 15.7 14.5 137 139 A I H <> S+ 0 0 0 -3,-3.0 4,-3.2 -6,-0.3 5,-0.3 0.801 79.2 67.2 -58.3 -26.7 21.3 15.9 13.2 138 140 A A H <> S+ 0 0 2 -3,-1.7 4,-1.4 -4,-0.3 -1,-0.2 0.913 106.9 40.7 -58.1 -39.7 20.8 18.4 16.1 139 141 A D H <> S+ 0 0 69 -3,-0.9 4,-2.3 -4,-0.3 -2,-0.2 0.929 115.3 49.2 -68.8 -51.9 23.1 20.8 14.1 140 142 A W H X S+ 0 0 9 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.922 113.4 47.2 -55.2 -45.6 21.8 19.9 10.7 141 143 A F H X S+ 0 0 0 -4,-3.2 4,-3.1 1,-0.2 -1,-0.2 0.875 110.2 53.2 -65.2 -38.3 18.2 20.5 11.9 142 144 A A H X S+ 0 0 8 -4,-1.4 4,-2.6 -5,-0.3 -1,-0.2 0.900 109.7 47.8 -60.9 -45.8 19.2 23.8 13.5 143 145 A E H X S+ 0 0 76 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.895 113.7 47.5 -64.3 -40.6 20.7 25.1 10.3 144 146 A Y H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 3,-0.3 0.962 112.0 49.5 -63.5 -54.6 17.6 24.0 8.3 145 147 A S H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 -2,-0.2 0.917 108.5 54.5 -49.7 -48.6 15.3 25.7 10.9 146 148 A R H X S+ 0 0 90 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.857 105.7 52.0 -53.4 -43.5 17.4 28.9 10.8 147 149 A V H X S+ 0 0 22 -4,-1.7 4,-2.0 -3,-0.3 -1,-0.2 0.923 112.4 45.8 -60.2 -44.9 17.0 29.1 7.0 148 150 A L H X>S+ 0 0 0 -4,-2.0 4,-3.1 2,-0.2 5,-0.5 0.947 112.4 50.0 -64.6 -50.3 13.2 28.8 7.3 149 151 A F H X5S+ 0 0 3 -4,-2.8 4,-2.0 1,-0.2 5,-0.2 0.909 113.3 46.7 -52.7 -48.0 13.0 31.3 10.1 150 152 A E H <5S+ 0 0 118 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.843 120.1 37.3 -67.7 -36.5 15.0 33.9 8.2 151 153 A N H <5S+ 0 0 54 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.811 135.0 16.9 -83.8 -35.0 13.2 33.5 4.9 152 154 A F H >X5S+ 0 0 0 -4,-3.1 4,-3.1 -5,-0.2 3,-1.7 0.543 96.3 91.1-115.9 -14.2 9.6 33.0 6.1 153 155 A G T 3<> - 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