==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-MAR-09 2WC4 . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR M.AGUILAR,T.M.GLOSTER,J.P.TURKENBURG,M.I.GARCIA-MORENO, . 1772 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1384 78.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 217 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 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 . 137 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 227 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 581 32.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 44 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 16 0 4 4 0 8 0 1 3 0 8 4 8 0 0 4 0 0 0 0 0 4 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 8 13 9 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 4 2 6 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 5 0 0 0 0 0 1 3 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 0 135 0, 0.0 2,-0.5 0, 0.0 442,-0.2 0.000 360.0 360.0 360.0 133.7 -23.1 -6.3 1.6 2 4 A K E -A 442 0A 87 440,-2.7 440,-2.2 2,-0.0 2,-0.3 -0.854 360.0-172.7-127.3 93.8 -19.7 -7.5 2.8 3 5 A K E -A 441 0A 93 -2,-0.5 438,-0.2 438,-0.2 437,-0.1 -0.666 14.2-137.4 -89.1 141.1 -20.1 -9.4 6.1 4 6 A F - 0 0 11 436,-2.8 3,-0.1 -2,-0.3 -1,-0.1 -0.436 35.8 -75.6 -93.8 167.0 -17.0 -10.4 8.0 5 7 A P > - 0 0 55 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 -0.216 57.5 -92.1 -57.3 151.4 -16.4 -13.8 9.7 6 8 A E T 3 S+ 0 0 189 1,-0.3 3,-0.1 -3,-0.1 434,-0.0 -0.423 115.7 24.2 -62.7 133.0 -18.1 -14.5 13.0 7 9 A G T 3 S+ 0 0 64 1,-0.3 -1,-0.3 -2,-0.1 384,-0.0 0.455 84.0 159.1 90.4 -2.5 -15.9 -13.4 15.9 8 10 A F < - 0 0 16 -3,-1.9 2,-0.7 1,-0.1 -1,-0.3 -0.299 39.0-128.7 -55.5 136.4 -14.0 -10.9 13.7 9 11 A L E -b 392 0B 30 382,-2.3 384,-2.3 -3,-0.1 2,-0.5 -0.797 20.1-166.5 -97.9 113.8 -12.3 -8.3 16.0 10 12 A W E +b 393 0B 4 -2,-0.7 63,-1.4 382,-0.2 62,-1.3 -0.830 24.2 165.5 -95.9 125.9 -12.9 -4.7 15.2 11 13 A G E -bc 394 73B 0 382,-3.4 384,-2.3 -2,-0.5 2,-0.3 -0.749 33.5-140.6-131.7 177.1 -10.5 -2.4 17.0 12 14 A V E -bc 395 74B 0 61,-1.4 63,-2.6 382,-0.3 2,-0.4 -0.929 24.8-144.3-133.5 161.0 -9.0 1.1 17.3 13 15 A A E +bc 396 75B 0 382,-2.2 385,-1.2 -2,-0.3 384,-0.7 -0.969 21.9 162.3-137.9 142.5 -5.4 1.8 18.1 14 16 A T - 0 0 0 61,-2.3 2,-0.3 -2,-0.4 387,-0.0 -0.852 24.6-134.6-137.0 175.2 -3.3 4.4 20.0 15 17 A A > - 0 0 0 -2,-0.3 4,-1.4 61,-0.2 5,-0.3 -0.991 24.2-117.9-135.2 150.1 0.3 4.6 21.4 16 18 A S H >> S+ 0 0 2 -2,-0.3 4,-2.6 1,-0.2 3,-0.7 0.908 109.4 41.3 -53.7 -56.3 1.4 5.8 24.8 17 19 A Y H 34 S+ 0 0 12 102,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.836 111.4 57.8 -68.1 -28.0 3.6 8.9 23.9 18 20 A Q H 34 S+ 0 0 1 -3,-0.2 384,-2.1 1,-0.1 -1,-0.2 0.814 124.8 15.3 -72.7 -25.3 1.1 10.0 21.2 19 21 A I H << S+ 0 0 2 -4,-1.4 36,-2.3 -3,-0.7 34,-0.7 0.710 109.4 67.6-119.5 -25.2 -1.8 10.3 23.6 20 22 A E < - 0 0 7 -4,-2.6 36,-2.1 -5,-0.3 37,-0.4 0.916 59.8-174.0 -72.0 -44.9 -0.9 10.3 27.4 21 23 A G + 0 0 3 -5,-0.4 30,-0.3 -4,-0.3 29,-0.2 -0.266 55.5 88.0 62.9-169.0 0.9 13.5 28.1 22 24 A S > + 0 0 35 28,-2.3 3,-1.3 1,-0.1 28,-0.1 0.913 52.1 173.2 47.8 49.2 2.3 13.7 31.7 23 25 A P T 3 S+ 0 0 25 0, 0.0 -1,-0.1 0, 0.0 11,-0.1 0.748 74.6 37.2 -57.5 -23.5 5.5 12.0 30.6 24 26 A L T > S+ 0 0 79 26,-0.1 3,-0.7 3,-0.1 4,-0.2 0.300 88.2 127.4-114.0 3.4 7.3 12.5 34.0 25 27 A A G X S+ 0 0 27 -3,-1.3 3,-1.7 1,-0.2 -4,-0.0 -0.223 71.1 8.2 -63.7 147.9 4.3 12.0 36.4 26 28 A D G 3 S- 0 0 68 1,-0.3 -1,-0.2 2,-0.0 68,-0.2 0.836 134.2 -50.2 55.3 39.8 4.4 9.6 39.3 27 29 A G G < S+ 0 0 47 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.576 87.6 158.0 80.7 11.2 8.1 8.8 39.1 28 30 A A < - 0 0 13 -3,-1.7 54,-0.3 -4,-0.2 -1,-0.2 -0.387 37.4-127.0 -64.0 149.1 8.3 7.9 35.4 29 31 A G - 0 0 14 52,-2.6 57,-0.1 1,-0.1 -1,-0.1 -0.489 34.7 -89.8 -88.5 164.2 11.7 8.2 33.8 30 32 A M - 0 0 38 -2,-0.2 94,-2.6 55,-0.1 95,-0.5 -0.376 39.0-145.1 -70.4 155.9 12.3 10.2 30.7 31 33 A S B > -K 123 0C 6 92,-0.3 4,-2.1 93,-0.1 5,-0.2 -0.730 26.9-108.8-109.9 168.8 11.9 8.6 27.2 32 34 A I H > S+ 0 0 2 90,-2.3 4,-2.2 -2,-0.3 5,-0.1 0.725 120.8 55.6 -70.0 -18.1 13.8 9.2 24.1 33 35 A W H > S+ 0 0 2 89,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.831 103.7 52.8 -83.2 -29.7 10.8 10.9 22.7 34 36 A H H > S+ 0 0 8 2,-0.2 4,-1.5 1,-0.1 -2,-0.2 0.976 116.7 39.5 -61.2 -49.7 10.6 13.3 25.6 35 37 A T H < S+ 0 0 0 -4,-2.1 1038,-0.5 1,-0.2 -2,-0.2 0.910 117.0 49.9 -69.2 -40.2 14.3 14.3 25.0 36 38 A F H >< S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 6,-0.3 0.936 113.1 44.3 -59.4 -50.9 13.9 14.3 21.1 37 39 A S H 3< S+ 0 0 6 -4,-2.4 -1,-0.2 1,-0.3 6,-0.2 0.740 108.5 59.1 -74.1 -21.2 10.8 16.5 21.0 38 40 A H T 3< S+ 0 0 51 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.396 88.4 92.6 -83.3 5.7 12.4 18.8 23.6 39 41 A T S X S- 0 0 2 -3,-1.6 3,-1.7 1032,-0.1 4,-0.4 -0.862 88.2-111.7 -98.0 125.0 15.2 19.4 21.2 40 42 A P T 3 S+ 0 0 75 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.191 95.8 20.5 -57.0 141.1 14.7 22.4 19.0 41 43 A G T 3 S+ 0 0 79 2,-0.3 -4,-0.1 -4,-0.1 3,-0.1 0.287 96.7 94.1 93.8 -10.4 14.2 21.6 15.3 42 44 A N S < S+ 0 0 14 -3,-1.7 2,-0.4 -6,-0.3 -5,-0.1 0.777 83.2 40.1 -89.4 -24.0 13.1 18.0 15.6 43 45 A V S > S- 0 0 11 -4,-0.4 3,-2.1 -6,-0.2 -2,-0.3 -0.974 93.1 -98.4-130.4 133.7 9.3 18.3 15.6 44 46 A K G > S+ 0 0 88 361,-2.7 3,-2.0 -2,-0.4 364,-0.3 -0.184 106.6 2.4 -48.0 136.1 7.1 20.7 13.6 45 47 A N G 3 S- 0 0 130 1,-0.3 -1,-0.3 362,-0.1 361,-0.0 0.568 119.9 -80.2 64.2 9.0 6.1 23.8 15.6 46 48 A G G < S+ 0 0 56 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.732 79.3 170.1 65.7 25.5 8.1 22.7 18.5 47 49 A D < - 0 0 37 -3,-2.0 2,-0.3 -4,-0.1 -1,-0.2 -0.320 9.7-176.9 -67.7 148.5 5.4 20.3 19.6 48 50 A T - 0 0 27 -10,-0.1 4,-0.5 4,-0.0 3,-0.5 -0.881 39.9-113.1-134.3 173.9 6.1 17.8 22.3 49 51 A G S S+ 0 0 1 -2,-0.3 -28,-0.2 -16,-0.2 4,-0.1 0.059 78.6 117.3 -91.9 23.8 4.2 15.0 24.0 50 52 A D S S- 0 0 61 -29,-0.2 -28,-2.3 -28,-0.1 -1,-0.2 0.836 98.6 -2.3 -61.5 -35.5 4.1 16.9 27.3 51 53 A V S > S+ 0 0 82 -3,-0.5 3,-2.6 -30,-0.3 4,-0.2 0.670 84.0 155.2-122.6 -47.8 0.3 17.1 27.3 52 54 A A T 3 S- 0 0 4 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.278 84.2 -21.1 58.3-128.2 -0.9 15.4 24.0 53 55 A C T 3 S- 0 0 0 -34,-0.7 -1,-0.3 -35,-0.1 -33,-0.1 0.282 83.7-124.8 -94.6 5.5 -4.5 14.2 24.6 54 56 A D X> + 0 0 23 -3,-2.6 4,-1.7 1,-0.1 3,-1.3 0.827 57.6 153.6 52.4 35.6 -4.1 14.2 28.4 55 57 A H H 3> + 0 0 3 -36,-2.3 4,-1.3 1,-0.3 -35,-0.2 0.792 59.3 74.9 -66.2 -24.2 -5.1 10.5 28.3 56 58 A Y H 34 S+ 0 0 18 -36,-2.1 -1,-0.3 -37,-0.2 -35,-0.1 0.878 114.2 22.8 -53.4 -38.3 -3.1 10.1 31.5 57 59 A N H <4 S+ 0 0 103 -3,-1.3 -2,-0.2 -37,-0.4 -1,-0.2 0.636 129.2 46.2 -98.3 -20.4 -6.0 11.9 33.2 58 60 A R H X S+ 0 0 88 -4,-1.7 4,-2.1 -38,-0.2 3,-0.2 0.188 70.8 117.1-110.8 12.3 -8.8 11.2 30.7 59 61 A W H X S+ 0 0 39 -4,-1.3 4,-2.5 1,-0.2 5,-0.2 0.847 74.2 54.6 -52.9 -40.3 -8.3 7.5 30.1 60 62 A K H > S+ 0 0 68 1,-0.2 4,-2.4 -3,-0.2 -1,-0.2 0.949 109.2 46.8 -65.0 -46.2 -11.7 6.6 31.6 61 63 A E H > S+ 0 0 73 -3,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.873 111.9 51.5 -57.7 -39.0 -13.6 8.9 29.3 62 64 A D H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.905 110.4 47.7 -71.6 -37.9 -11.7 7.7 26.3 63 65 A I H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.880 107.4 57.5 -66.6 -34.5 -12.5 4.1 27.1 64 66 A E H X S+ 0 0 87 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.868 104.2 52.8 -66.2 -29.6 -16.1 5.1 27.5 65 67 A I H X S+ 0 0 19 -4,-1.6 4,-2.4 2,-0.2 6,-0.2 0.935 107.1 50.4 -67.6 -45.3 -16.0 6.4 24.0 66 68 A I H X>S+ 0 0 1 -4,-1.7 5,-1.9 1,-0.2 4,-0.6 0.952 113.7 47.5 -54.7 -47.8 -14.7 3.0 22.7 67 69 A E H ><5S+ 0 0 82 -4,-2.5 3,-1.1 1,-0.2 -2,-0.2 0.898 110.0 50.3 -57.8 -51.0 -17.6 1.4 24.6 68 70 A K H 3<5S+ 0 0 125 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.855 109.7 52.1 -57.5 -36.1 -20.2 3.9 23.3 69 71 A L H 3<5S- 0 0 6 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.620 111.2-124.5 -76.9 -11.0 -19.0 3.2 19.7 70 72 A G T <<5 + 0 0 26 -3,-1.1 -3,-0.2 -4,-0.6 -2,-0.1 0.585 51.0 163.7 78.0 11.6 -19.3 -0.6 20.3 71 73 A V < - 0 0 2 -5,-1.9 -1,-0.2 -6,-0.2 -60,-0.1 -0.383 27.2-156.0 -67.3 136.6 -15.7 -1.2 19.4 72 74 A K + 0 0 112 -62,-1.3 40,-3.1 1,-0.1 2,-0.3 0.652 65.3 34.9 -97.1 -14.2 -14.6 -4.5 20.5 73 75 A A E -cd 11 112B 0 -63,-1.4 -61,-1.4 38,-0.3 2,-0.5 -0.989 57.2-157.6-141.6 146.0 -10.8 -4.3 20.9 74 76 A Y E -cd 12 113B 2 38,-2.5 40,-2.5 -2,-0.3 2,-0.6 -0.970 4.6-160.7-126.0 116.1 -8.4 -1.6 21.9 75 77 A R E +cd 13 114B 0 -63,-2.6 -61,-2.3 -2,-0.5 2,-0.3 -0.876 28.5 156.5 -93.1 117.2 -4.7 -1.7 20.8 76 78 A F E - d 0 115B 4 38,-2.1 40,-2.9 -2,-0.6 2,-0.3 -0.925 31.7-128.0-136.1 162.7 -2.7 0.5 23.1 77 79 A S E - d 0 116B 2 -2,-0.3 2,-0.5 38,-0.2 40,-0.2 -0.759 12.5-129.7-117.3 160.9 1.0 0.7 24.1 78 80 A I - 0 0 0 38,-1.9 2,-0.9 -2,-0.3 41,-0.4 -0.909 21.7-123.0-109.4 133.4 2.8 0.8 27.4 79 81 A S >> - 0 0 10 -2,-0.5 3,-1.8 1,-0.2 4,-1.1 -0.681 16.7-154.0 -75.6 107.8 5.4 3.4 28.3 80 82 A W H >> S+ 0 0 0 -2,-0.9 4,-3.0 1,-0.3 3,-1.1 0.903 92.4 51.2 -48.0 -50.6 8.6 1.4 29.2 81 83 A P H 34 S+ 0 0 2 0, 0.0 -52,-2.6 0, 0.0 -1,-0.3 0.645 101.2 60.2 -74.6 -7.7 9.9 4.2 31.4 82 84 A R H <4 S+ 0 0 5 -3,-1.8 13,-0.4 -54,-0.3 14,-0.2 0.800 115.7 36.8 -72.7 -29.8 6.7 4.6 33.4 83 85 A I H << S+ 0 0 0 -4,-1.1 9,-3.2 -3,-1.1 13,-0.2 0.890 136.8 17.3 -88.2 -49.4 7.2 0.9 34.4 84 86 A L >< - 0 0 0 -4,-3.0 3,-2.3 7,-0.2 -1,-0.3 -0.852 69.2-168.6-126.9 95.4 11.0 0.9 34.7 85 87 A P T 3 S+ 0 0 7 0, 0.0 40,-0.4 0, 0.0 -55,-0.1 0.774 91.0 40.7 -57.7 -31.3 12.2 4.5 35.0 86 88 A E T 3 S- 0 0 107 4,-0.4 2,-0.7 2,-0.3 5,-0.1 0.234 116.6-111.2-100.3 12.3 15.9 3.5 34.5 87 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 -7,-0.2 57,-0.1 -0.142 95.4 29.7 90.9 -45.4 15.1 0.9 31.8 88 90 A T S S+ 0 0 47 -2,-0.7 2,-0.5 55,-0.1 -2,-0.3 -0.902 105.3 27.2-135.1 167.4 16.0 -2.1 34.0 89 91 A G S S+ 0 0 47 -2,-0.3 2,-0.1 -4,-0.1 -2,-0.0 -0.710 92.9 55.9 93.7-122.2 15.9 -2.7 37.8 90 92 A R S S- 0 0 149 -2,-0.5 2,-0.4 1,-0.1 -4,-0.4 -0.263 70.5-140.2 -60.1 125.6 13.4 -0.9 40.0 91 93 A V - 0 0 57 -7,-0.1 2,-0.8 -6,-0.1 -7,-0.2 -0.743 10.5-135.1 -88.3 131.5 9.7 -1.2 39.0 92 94 A N >> - 0 0 23 -9,-3.2 4,-1.5 -2,-0.4 3,-1.0 -0.784 13.2-161.8 -89.4 106.5 7.6 1.9 39.4 93 95 A Q H 3> S+ 0 0 108 -2,-0.8 4,-2.4 1,-0.3 -1,-0.2 0.813 87.6 57.3 -61.1 -33.3 4.3 0.8 41.0 94 96 A K H 3> S+ 0 0 116 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.758 102.8 55.4 -74.5 -22.0 2.4 3.8 40.0 95 97 A G H <> S+ 0 0 2 -3,-1.0 4,-1.4 -13,-0.4 -1,-0.2 0.881 109.3 46.7 -69.9 -42.6 3.2 3.1 36.4 96 98 A L H X S+ 0 0 3 -4,-1.5 4,-2.3 -14,-0.2 -2,-0.2 0.887 108.8 56.4 -63.8 -38.9 1.7 -0.4 36.9 97 99 A D H X S+ 0 0 56 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.927 103.1 54.9 -58.0 -47.8 -1.3 1.2 38.6 98 100 A F H X S+ 0 0 0 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.923 114.0 37.5 -52.4 -50.1 -2.0 3.4 35.6 99 101 A Y H X S+ 0 0 1 -4,-1.4 4,-2.9 1,-0.2 -1,-0.2 0.833 111.0 61.6 -79.7 -26.6 -2.2 0.6 33.0 100 102 A N H X S+ 0 0 33 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.911 103.7 49.0 -60.1 -45.4 -4.0 -1.8 35.5 101 103 A R H X S+ 0 0 108 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.886 112.8 49.0 -61.9 -41.3 -6.9 0.6 35.8 102 104 A I H X S+ 0 0 2 -4,-1.3 4,-2.4 -5,-0.3 -2,-0.2 0.966 112.8 45.9 -60.7 -49.3 -7.1 0.8 32.0 103 105 A I H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.928 113.7 48.3 -61.8 -48.0 -6.9 -3.0 31.6 104 106 A D H X S+ 0 0 63 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.848 111.8 50.6 -60.8 -37.4 -9.5 -3.6 34.3 105 107 A T H X S+ 0 0 18 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.915 108.8 50.7 -69.7 -40.6 -11.9 -1.0 32.8 106 108 A L H <>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.4 0.942 111.5 48.1 -62.0 -47.5 -11.6 -2.5 29.4 107 109 A L H ><5S+ 0 0 70 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.894 107.5 55.5 -59.9 -42.8 -12.4 -6.0 30.7 108 110 A E H 3<5S+ 0 0 153 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.857 112.2 44.1 -57.1 -34.5 -15.4 -4.7 32.7 109 111 A K T 3<5S- 0 0 60 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.309 117.5-110.9 -96.0 5.1 -16.8 -3.2 29.4 110 112 A G T < 5 + 0 0 51 -3,-1.4 2,-0.5 1,-0.3 -3,-0.2 0.731 69.7 140.3 76.6 23.8 -16.1 -6.2 27.3 111 113 A I < - 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0 0 35 -3,-1.9 2,-0.3 358,-0.1 -1,-0.2 -0.417 10.4-176.5 -73.1 147.6 33.4 12.2 0.5 936 50 C T > - 0 0 27 -2,-0.1 4,-0.5 -10,-0.1 3,-0.5 -0.902 38.4-114.7-132.0 167.5 34.9 9.8 3.0 937 51 C G T 4 S+ 0 0 1 -2,-0.3 -28,-0.3 -16,-0.2 4,-0.1 0.187 79.8 113.8 -84.1 20.1 38.3 9.5 4.9 938 52 C D T 4 S+ 0 0 58 -29,-0.2 -28,-2.6 1,-0.1 -1,-0.2 0.873 98.8 2.5 -60.7 -38.0 39.1 6.2 3.1 939 53 C V T >4 S+ 0 0 88 -3,-0.5 3,-2.7 -30,-0.3 5,-0.2 0.733 84.1 152.0-111.4 -48.8 42.0 7.7 1.2 940 54 C A T 3< S- 0 0 3 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.308 85.5 -23.8 51.8-132.8 42.3 11.4 2.4 941 55 C C T 3 S- 0 0 0 -34,-0.8 -1,-0.3 -35,-0.1 -33,-0.2 0.276 82.5-124.6 -88.2 7.5 46.0 12.4 2.0 942 56 C D X> + 0 0 25 -3,-2.7 4,-2.2 1,-0.1 3,-1.6 0.803 58.3 152.8 50.1 33.2 47.2 8.8 2.2 943 57 C H H 3> + 0 0 3 -36,-2.3 4,-1.6 1,-0.3 -35,-0.2 0.773 58.6 76.2 -64.2 -24.4 49.4 9.9 5.1 944 58 C Y H 34 S+ 0 0 14 -36,-2.3 -1,-0.3 -37,-0.3 -35,-0.1 0.872 115.1 20.9 -52.0 -36.4 49.2 6.3 6.4 945 59 C N H <4 S+ 0 0 105 -3,-1.6 3,-0.3 -37,-0.4 -2,-0.2 0.730 129.2 47.7 -99.0 -29.5 51.6 5.6 3.6 946 60 C R H X S+ 0 0 87 -4,-2.2 4,-2.1 1,-0.2 3,-0.4 0.237 71.1 116.9-102.5 11.4 53.2 9.0 3.0 947 61 C W H X S+ 0 0 35 -4,-1.6 4,-2.4 1,-0.2 5,-0.2 0.804 74.4 54.4 -51.1 -38.9 53.9 10.1 6.6 948 62 C K H > S+ 0 0 116 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.939 108.0 47.6 -66.7 -45.7 57.7 10.2 6.0 949 63 C E H > S+ 0 0 72 -3,-0.4 4,-1.3 1,-0.2 -2,-0.2 0.909 112.5 51.0 -56.8 -44.5 57.4 12.6 3.1 950 64 C D H X S+ 0 0 1 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.879 110.2 47.1 -63.2 -43.0 55.0 14.8 5.1 951 65 C I H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.892 107.7 58.1 -66.2 -34.1 57.3 15.0 8.1 952 66 C E H X S+ 0 0 77 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.823 102.6 54.6 -64.8 -26.8 60.2 15.8 5.7 953 67 C I H X S+ 0 0 17 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.933 106.5 49.8 -71.1 -43.5 58.1 18.8 4.6 954 68 C I H X>S+ 0 0 0 -4,-1.6 5,-2.0 1,-0.2 4,-0.6 0.929 113.6 47.9 -56.3 -43.3 57.9 20.0 8.2 955 69 C E H ><5S+ 0 0 93 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.936 109.6 51.4 -61.9 -48.8 61.7 19.6 8.4 956 70 C K H 3<5S+ 0 0 133 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.886 111.3 47.3 -61.7 -36.5 62.3 21.4 5.1 957 71 C L H 3<5S- 0 0 2 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.553 110.6-123.6 -79.2 -11.8 60.2 24.4 6.3 958 72 C G T <<5 + 0 0 36 -3,-1.2 -3,-0.2 -4,-0.6 2,-0.1 0.710 47.1 169.7 78.4 24.1 62.0 24.5 9.7 959 73 C V < - 0 0 6 -5,-2.0 -1,-0.2 -6,-0.2 -60,-0.2 -0.399 26.7-150.3 -76.2 139.0 58.8 24.1 11.6 960 74 C K + 0 0 104 -62,-1.4 40,-2.7 1,-0.1 2,-0.3 0.716 68.2 27.1 -88.6 -24.8 59.5 23.5 15.3 961 75 C A E -gh 8991000N 0 -63,-1.4 -61,-1.4 38,-0.2 2,-0.4 -0.980 55.5-154.9-142.6 154.3 56.4 21.5 16.4 962 76 C Y E -gh 9001001N 3 38,-2.2 40,-2.7 -2,-0.3 2,-0.6 -0.972 6.3-162.9-133.7 112.2 53.8 19.1 15.0 963 77 C R E +gh 9011002N 0 -63,-2.5 -61,-2.1 -2,-0.4 2,-0.3 -0.864 28.3 152.8 -90.0 125.1 50.4 18.7 16.6 964 78 C F E - h 01003N 6 38,-2.3 40,-3.1 -2,-0.6 2,-0.3 -0.928 33.2-123.7-145.8 168.5 48.8 15.5 15.3 965 79 C S E - h 01004N 1 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.816 12.1-128.0-119.7 160.7 46.2 13.0 16.7 966 80 C I - 0 0 0 38,-1.9 2,-0.8 -2,-0.3 41,-0.4 -0.881 22.9-125.3-104.3 136.4 46.1 9.3 17.3 967 81 C S >> - 0 0 9 -2,-0.4 3,-1.5 1,-0.2 4,-1.0 -0.699 17.0-153.1 -82.5 112.2 43.2 7.2 16.0 968 82 C W H >> S+ 0 0 0 -2,-0.8 4,-3.1 41,-0.3 3,-1.2 0.884 91.7 52.0 -56.6 -45.4 41.8 5.4 19.0 969 83 C P H 34 S+ 0 0 1 0, 0.0 -52,-2.5 0, 0.0 -1,-0.3 0.642 101.6 61.5 -74.6 -8.4 40.5 2.3 17.0 970 84 C R H <4 S+ 0 0 7 -3,-1.5 13,-0.4 -54,-0.3 14,-0.2 0.794 114.6 35.9 -70.1 -32.1 43.9 1.8 15.4 971 85 C I H << S+ 0 0 0 -3,-1.2 9,-2.9 -4,-1.0 13,-0.2 0.862 136.8 18.4 -89.3 -43.1 45.2 1.3 18.9 972 86 C L >< - 0 0 0 -4,-3.1 3,-2.5 7,-0.2 -1,-0.3 -0.858 67.6-170.7-130.2 92.8 42.2 -0.5 20.4 973 87 C P T 3 S+ 0 0 4 0, 0.0 40,-0.4 0, 0.0 -55,-0.1 0.826 91.0 41.9 -60.3 -31.1 40.0 -1.9 17.6 974 88 C E T 3 S- 0 0 101 4,-0.4 2,-0.7 2,-0.3 5,-0.1 0.258 117.6-111.1 -94.5 9.9 37.2 -2.8 20.1 975 89 C G S < S+ 0 0 0 -3,-2.5 2,-0.3 -7,-0.2 57,-0.1 -0.194 94.8 25.4 90.0 -44.1 37.6 0.4 22.0 976 90 C T S S+ 0 0 36 -2,-0.7 2,-0.6 55,-0.1 -2,-0.3 -0.891 105.5 31.2-137.3 173.7 39.0 -1.4 25.1 977 91 C G S S+ 0 0 46 -2,-0.3 2,-0.1 -4,-0.1 -2,-0.0 -0.692 93.5 56.1 89.0-118.2 40.9 -4.6 25.7 978 92 C R S S- 0 0 142 -2,-0.6 2,-0.4 1,-0.1 -4,-0.4 -0.311 70.8-141.3 -66.3 125.6 43.2 -6.0 23.0 979 93 C V - 0 0 58 -7,-0.2 2,-0.9 -2,-0.1 -7,-0.2 -0.721 10.3-134.6 -88.7 134.3 45.9 -3.6 21.9 980 94 C N >> - 0 0 15 -9,-2.9 4,-1.7 -2,-0.4 3,-0.7 -0.773 12.2-162.6 -92.4 107.9 46.8 -3.6 18.2 981 95 C Q H 3> S+ 0 0 107 -2,-0.9 4,-2.5 1,-0.2 -1,-0.2 0.845 88.5 58.9 -56.0 -41.2 50.6 -3.7 17.9 982 96 C K H 3> S+ 0 0 112 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.795 103.9 52.2 -61.7 -30.7 50.5 -2.5 14.3 983 97 C G H <> S+ 0 0 1 -3,-0.7 4,-1.6 -13,-0.4 -1,-0.2 0.899 109.3 48.9 -73.0 -41.8 48.7 0.7 15.4 984 98 C L H X S+ 0 0 5 -4,-1.7 4,-2.7 -14,-0.2 -2,-0.2 0.930 110.1 53.6 -53.8 -44.0 51.4 1.3 18.0 985 99 C D H X S+ 0 0 46 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.887 103.7 54.6 -61.4 -40.4 54.0 0.8 15.3 986 100 C F H X S+ 0 0 0 -4,-1.7 4,-1.3 1,-0.2 -1,-0.2 0.936 115.8 37.9 -63.8 -45.5 52.5 3.3 12.9 987 101 C Y H X S+ 0 0 0 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.850 110.9 58.3 -79.1 -30.6 52.6 6.1 15.5 988 102 C N H X S+ 0 0 32 -4,-2.7 4,-3.0 -5,-0.2 5,-0.3 0.910 104.8 53.3 -59.2 -40.3 56.0 5.1 17.0 989 103 C R H X S+ 0 0 107 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.917 112.3 44.5 -63.1 -38.4 57.5 5.5 13.5 990 104 C I H X S+ 0 0 2 -4,-1.3 4,-2.6 -5,-0.2 5,-0.2 0.948 114.2 48.2 -70.5 -47.0 56.1 9.0 13.4 991 105 C I H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 5,-0.2 0.963 113.9 46.7 -58.1 -50.4 57.1 9.9 16.9 992 106 C D H X S+ 0 0 65 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.907 112.6 50.1 -60.7 -42.6 60.7 8.6 16.4 993 107 C T H X S+ 0 0 16 -4,-2.1 4,-1.4 -5,-0.3 -1,-0.2 0.889 109.1 51.1 -63.2 -42.2 61.0 10.4 13.1 994 108 C L H <>S+ 0 0 0 -4,-2.6 5,-2.8 2,-0.2 3,-0.3 0.932 112.7 45.9 -61.8 -45.4 59.9 13.7 14.5 995 109 C L H ><5S+ 0 0 72 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.935 107.9 55.9 -67.8 -38.9 62.4 13.5 17.4 996 110 C E H 3<5S+ 0 0 161 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.839 111.2 47.5 -55.7 -29.9 65.2 12.4 15.0 997 111 C K T 3<5S- 0 0 62 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.345 117.1-113.2 -96.8 4.2 64.4 15.7 13.1 998 112 C G T < 5S+ 0 0 55 -3,-2.0 2,-0.5 1,-0.2 -3,-0.2 0.768 70.4 139.8 69.5 24.7 64.3 17.9 16.2 999 113 C I < - 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