==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER GLYCOSIDASE 04-APR-97 1BGA . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR J.SANZ-APARICIO,J.A.HERMOSO,M.MARTINEZ-RIPOLL,J.POLAINA . 1788 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62031.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1362 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 208 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 4.6 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 . 8 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.2 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 . 132 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 235 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 564 31.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 48 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 8 4 0 4 12 0 0 4 0 8 0 8 0 0 4 0 0 0 0 1 3 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 8 16 8 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 . 9 3 4 8 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 . 7 8 0 0 0 0 0 0 4 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 2 A T 0 0 112 0, 0.0 444,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 135.9 62.8 85.5 69.9 2 3 A I E -A 444 0A 59 442,-0.2 2,-0.6 1383,-0.0 442,-0.2 -0.888 360.0-163.5-105.9 130.1 62.8 85.9 66.2 3 4 A F E -A 443 0A 28 440,-3.6 440,-2.9 -2,-0.4 2,-0.4 -0.940 5.9-160.6-120.5 101.3 66.0 85.6 64.2 4 5 A Q E -A 442 0A 85 -2,-0.6 438,-0.2 438,-0.3 437,-0.1 -0.718 11.2-148.8 -81.4 130.3 65.8 87.0 60.7 5 6 A F - 0 0 5 436,-2.3 377,-0.0 -2,-0.4 2,-0.0 -0.594 29.4 -80.9 -98.3 161.3 68.6 85.8 58.3 6 7 A P > - 0 0 51 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.322 37.8-117.0 -63.4 144.4 70.2 87.6 55.4 7 8 A Q T 3 S+ 0 0 147 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.813 115.0 38.8 -46.5 -42.5 68.3 87.6 52.0 8 9 A D T 3 S+ 0 0 136 2,-0.1 -1,-0.3 385,-0.0 384,-0.0 0.306 81.6 142.2 -98.1 12.9 71.1 85.7 50.3 9 10 A F < - 0 0 4 -3,-2.4 2,-0.7 1,-0.1 384,-0.2 -0.243 50.5-128.9 -56.1 134.8 71.9 83.3 53.1 10 11 A M E -b 393 0B 18 382,-2.2 384,-2.5 63,-0.0 2,-0.4 -0.812 24.3-169.2 -96.1 112.8 72.7 79.9 51.7 11 12 A W E +b 394 0B 0 -2,-0.7 62,-2.3 382,-0.2 63,-1.7 -0.828 23.5 134.2 -99.7 138.8 70.7 77.0 53.3 12 13 A G E -bc 395 74B 0 382,-2.3 384,-2.4 -2,-0.4 2,-0.3 -0.877 42.1-124.4-162.0-172.1 71.7 73.5 52.6 13 14 A T E -bc 396 75B 0 61,-0.8 63,-2.6 382,-0.3 2,-0.3 -0.873 26.4-145.5-138.0 170.4 72.4 69.9 53.8 14 15 A A E +bc 397 76B 0 382,-1.7 385,-1.1 -2,-0.3 384,-1.1 -0.958 17.5 172.2-144.9 158.9 75.5 67.8 53.2 15 16 A T - 0 0 0 61,-1.8 2,-0.4 -2,-0.3 -2,-0.0 -0.901 23.9-129.8-150.9 173.7 76.6 64.2 52.6 16 17 A A >> - 0 0 0 -2,-0.3 4,-1.3 61,-0.2 3,-0.6 -0.987 23.9-121.6-133.2 142.3 79.8 62.3 51.8 17 18 A A H >> S+ 0 0 2 -2,-0.4 4,-2.9 1,-0.2 3,-0.8 0.899 108.1 45.6 -49.5 -57.0 80.2 59.8 49.0 18 19 A Y H 34 S+ 0 0 7 102,-0.3 -1,-0.2 1,-0.2 385,-0.1 0.756 111.3 56.6 -64.1 -22.4 81.3 56.7 50.9 19 20 A Q H <4 S+ 0 0 0 -3,-0.6 384,-1.7 383,-0.1 -1,-0.2 0.810 126.1 12.7 -80.0 -26.8 78.7 57.4 53.6 20 21 A I H << S+ 0 0 7 -4,-1.3 36,-2.7 -3,-0.8 34,-0.8 0.723 99.3 89.9-120.8 -35.3 75.7 57.3 51.2 21 22 A E < - 0 0 11 -4,-2.9 2,-0.3 -5,-0.3 3,-0.1 -0.519 55.0-164.6 -68.0 131.8 76.6 55.9 47.7 22 23 A G + 0 0 7 -2,-0.3 29,-0.1 1,-0.2 -1,-0.1 -0.452 59.1 84.0-123.9 69.9 76.0 52.2 47.7 23 24 A A > + 0 0 6 -2,-0.3 3,-1.1 27,-0.2 6,-0.2 -0.355 43.5 167.4-159.5 62.3 77.7 50.6 44.7 24 25 A Y T 3 S+ 0 0 49 27,-1.2 28,-0.1 1,-0.3 27,-0.1 0.643 82.4 29.4 -58.4 -23.6 81.3 50.1 45.8 25 26 A Q T > S+ 0 0 139 26,-0.2 3,-0.7 3,-0.1 -1,-0.3 0.328 97.4 117.2-117.0 2.9 82.2 47.7 42.9 26 27 A E G X S+ 0 0 71 -3,-1.1 3,-1.8 1,-0.2 -3,-0.1 -0.373 76.7 3.0 -80.1 152.4 79.8 49.1 40.4 27 28 A D G 3 S- 0 0 53 1,-0.3 -1,-0.2 -2,-0.1 69,-0.2 0.757 130.5 -55.9 44.8 40.4 80.7 50.8 37.2 28 29 A G G < S+ 0 0 47 -3,-0.7 -1,-0.3 1,-0.2 2,-0.2 0.664 82.5 166.4 74.3 20.2 84.4 50.2 37.7 29 30 A R < - 0 0 19 -3,-1.8 54,-0.3 -6,-0.2 -1,-0.2 -0.483 26.6-142.3 -70.0 132.9 84.8 51.9 41.0 30 31 A G - 0 0 15 52,-3.1 2,-0.1 -2,-0.2 57,-0.1 -0.546 28.5 -86.9 -90.2 164.2 88.2 51.0 42.6 31 32 A L - 0 0 78 -2,-0.2 94,-2.9 55,-0.1 95,-0.4 -0.400 38.4-152.1 -72.9 147.0 88.6 50.3 46.3 32 33 A S B >> -K 124 0C 0 92,-0.3 4,-2.1 93,-0.1 3,-0.7 -0.684 34.6-101.7-109.4 167.5 89.3 53.2 48.7 33 34 A I H 3> S+ 0 0 7 90,-2.5 4,-2.6 1,-0.3 89,-0.1 0.746 124.2 57.5 -61.2 -22.9 91.2 53.1 52.0 34 35 A W H 3> S+ 0 0 1 89,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.814 102.0 51.0 -78.3 -31.4 87.8 53.1 53.6 35 36 A D H <> S+ 0 0 0 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.974 115.3 45.6 -64.7 -50.0 86.5 50.0 51.8 36 37 A T H < S+ 0 0 50 -4,-2.1 -2,-0.2 2,-0.2 4,-0.2 0.930 114.4 47.4 -54.6 -52.1 89.7 48.4 53.0 37 38 A F H >< S+ 0 0 11 -4,-2.6 3,-1.9 1,-0.2 6,-0.3 0.930 113.9 45.6 -57.2 -53.8 89.4 49.8 56.6 38 39 A A H 3< S+ 0 0 0 -4,-2.7 6,-0.3 1,-0.3 -1,-0.2 0.786 107.7 59.3 -63.4 -28.7 85.7 48.8 57.0 39 40 A H T 3< S+ 0 0 63 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.432 89.2 92.1 -79.8 0.9 86.5 45.4 55.5 40 41 A T S X> S- 0 0 54 -3,-1.9 3,-1.9 -4,-0.2 4,-0.6 -0.856 86.7-113.6 -99.8 126.4 89.0 44.8 58.4 41 42 A P T 34 S+ 0 0 43 0, 0.0 -2,-0.1 0, 0.0 409,-0.1 -0.287 99.8 18.0 -57.5 133.6 87.7 43.0 61.5 42 43 A G T 34 S+ 0 0 58 2,-0.3 3,-0.1 -4,-0.1 -4,-0.1 0.246 100.8 93.1 89.9 -12.0 87.7 45.4 64.5 43 44 A K T <4 S+ 0 0 89 -3,-1.9 2,-0.4 -6,-0.3 -5,-0.1 0.876 88.3 30.2 -81.7 -42.5 88.0 48.6 62.6 44 45 A V S >< S- 0 0 6 -4,-0.6 3,-2.3 -6,-0.3 -2,-0.3 -0.960 99.3 -89.0-121.0 140.6 84.3 49.6 62.3 45 46 A F G > S- 0 0 76 361,-2.4 3,-1.9 -2,-0.4 364,-0.2 -0.165 107.1 -6.3 -49.4 127.9 81.5 48.8 64.7 46 47 A N G 3 S- 0 0 48 1,-0.3 -1,-0.3 362,-0.1 846,-0.1 0.608 116.8 -79.1 61.2 13.8 79.8 45.5 64.0 47 48 A G G < S+ 0 0 1 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.725 81.7 163.0 68.6 18.3 81.8 45.1 60.8 48 49 A D < + 0 0 17 -3,-1.9 2,-0.3 358,-0.1 -1,-0.2 -0.251 10.2 174.6 -63.2 160.7 79.5 47.5 59.0 49 50 A N - 0 0 19 -10,-0.1 4,-0.5 -30,-0.0 3,-0.4 -0.927 43.0-103.0-156.8 177.0 80.8 49.0 55.8 50 51 A G S S+ 0 0 1 -2,-0.3 -27,-0.2 1,-0.2 -26,-0.2 0.131 75.6 118.1 -98.5 23.0 79.7 51.2 52.9 51 52 A N S S- 0 0 35 1,-0.2 -27,-1.2 -29,-0.1 -26,-0.2 0.886 103.2 -1.2 -53.0 -43.0 79.1 48.4 50.3 52 53 A V S > S+ 0 0 80 -3,-0.4 3,-2.9 -29,-0.1 4,-0.2 0.688 85.6 155.1-116.5 -40.4 75.5 49.4 50.1 53 54 A A T 3 S- 0 0 3 -4,-0.5 -33,-0.2 1,-0.3 -31,-0.1 -0.195 84.6 -23.7 46.6-122.3 75.0 52.3 52.6 54 55 A C T 3 S- 0 0 0 -34,-0.8 -1,-0.3 -35,-0.1 -33,-0.1 0.275 81.7-127.1 -98.9 2.8 72.0 54.4 51.4 55 56 A D X> + 0 0 19 -3,-2.9 4,-2.2 1,-0.1 3,-1.6 0.821 54.2 155.6 53.1 36.8 72.4 53.2 47.9 56 57 A S H 3> + 0 0 1 -36,-2.7 4,-1.0 1,-0.3 -35,-0.2 0.616 59.8 76.4 -69.0 -11.4 72.4 56.8 46.8 57 58 A Y H 34 S+ 0 0 4 -37,-0.3 -1,-0.3 1,-0.2 -36,-0.1 0.859 115.0 20.3 -63.7 -33.6 74.3 55.7 43.7 58 59 A H H <4 S+ 0 0 80 -3,-1.6 3,-0.3 1,-0.1 -2,-0.2 0.689 127.8 51.0-105.7 -24.9 70.9 54.4 42.5 59 60 A R H >X + 0 0 85 -4,-2.2 4,-1.9 1,-0.2 3,-0.9 0.314 69.0 113.1-102.2 12.4 68.5 56.4 44.6 60 61 A Y H 3X S+ 0 0 32 -4,-1.0 4,-2.7 1,-0.3 5,-0.2 0.789 73.1 59.7 -53.0 -35.2 69.9 60.0 44.0 61 62 A E H 3> S+ 0 0 115 -3,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.898 106.4 45.2 -64.1 -42.0 66.7 61.0 42.2 62 63 A E H <> S+ 0 0 55 -3,-0.9 4,-2.5 2,-0.2 -2,-0.2 0.937 113.8 50.2 -66.3 -45.7 64.5 60.3 45.2 63 64 A D H X S+ 0 0 4 -4,-1.9 4,-2.9 1,-0.2 5,-0.2 0.908 110.8 49.4 -57.5 -44.6 66.9 62.1 47.5 64 65 A I H X S+ 0 0 4 -4,-2.7 4,-1.2 2,-0.2 -1,-0.2 0.855 109.3 51.7 -66.5 -32.9 67.0 65.1 45.2 65 66 A R H X S+ 0 0 124 -4,-1.7 4,-1.7 2,-0.2 3,-0.3 0.941 111.2 48.7 -67.3 -43.4 63.2 65.2 45.1 66 67 A L H X S+ 0 0 11 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.911 112.1 47.2 -62.7 -44.5 63.2 65.1 48.9 67 68 A M H <>S+ 0 0 1 -4,-2.9 5,-1.1 1,-0.2 4,-0.3 0.725 107.4 57.7 -74.3 -13.3 65.7 67.9 49.2 68 69 A K H ><5S+ 0 0 99 -4,-1.2 3,-0.9 -3,-0.3 -1,-0.2 0.865 106.5 48.8 -78.2 -35.9 63.8 69.9 46.6 69 70 A E H 3<5S+ 0 0 83 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.740 99.8 67.3 -72.2 -26.5 60.7 69.7 48.9 70 71 A L T 3<5S- 0 0 0 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.696 106.1-129.9 -66.9 -18.6 63.0 70.8 51.7 71 72 A G T < 5 + 0 0 35 -3,-0.9 -3,-0.1 -4,-0.3 -60,-0.1 0.693 50.2 161.5 74.9 21.6 63.3 74.2 50.0 72 73 A I < - 0 0 11 -5,-1.1 -1,-0.2 1,-0.1 -60,-0.2 -0.306 36.8-151.0 -73.7 152.7 67.0 74.1 50.3 73 74 A R S S+ 0 0 74 -62,-2.3 40,-3.2 1,-0.2 2,-0.3 0.753 73.3 18.5 -96.5 -33.5 69.4 76.3 48.1 74 75 A T E -cd 12 113B 0 -63,-1.7 -61,-0.8 38,-0.3 2,-0.4 -0.955 57.7-149.8-136.9 163.0 72.6 74.1 47.9 75 76 A Y E -cd 13 114B 13 38,-1.8 40,-2.3 -2,-0.3 2,-0.5 -0.987 11.6-152.5-134.7 117.8 73.6 70.5 48.4 76 77 A R E +cd 14 115B 0 -63,-2.6 -61,-1.8 -2,-0.4 2,-0.3 -0.832 28.1 157.8 -94.4 127.4 77.1 69.7 49.6 77 78 A F E - d 0 116B 9 38,-1.7 40,-2.8 -2,-0.5 2,-0.3 -0.919 32.8-124.5-140.4 161.3 78.4 66.3 48.4 78 79 A S E - d 0 117B 2 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.794 20.4-122.5-109.9 157.3 81.8 64.7 48.0 79 80 A V - 0 0 0 38,-2.1 2,-1.1 -2,-0.3 41,-0.4 -0.839 20.9-125.9 -99.4 132.5 83.2 63.0 44.8 80 81 A S >> - 0 0 1 -2,-0.4 3,-2.0 1,-0.2 4,-0.9 -0.668 19.6-163.3 -80.7 101.6 84.4 59.4 45.0 81 82 A W H >> S+ 0 0 0 -2,-1.1 4,-3.0 1,-0.3 3,-2.1 0.935 87.0 56.4 -48.1 -55.7 88.0 59.6 43.7 82 83 A P H 34 S+ 0 0 0 0, 0.0 -52,-3.1 0, 0.0 -1,-0.3 0.476 103.0 57.6 -62.3 1.0 88.2 55.8 43.0 83 84 A R H <4 S+ 0 0 4 -3,-2.0 13,-0.5 -54,-0.3 14,-0.2 0.663 114.8 35.7 -95.4 -29.0 85.2 56.2 40.8 84 85 A I H << S+ 0 0 0 -3,-2.1 9,-2.7 -4,-0.9 -3,-0.1 0.841 139.5 16.0 -88.7 -45.9 86.9 58.8 38.6 85 86 A F S < S- 0 0 1 -4,-3.0 -1,-0.2 7,-0.2 3,-0.2 -0.779 70.5-173.1-131.6 82.6 90.4 57.3 38.8 86 87 A P S S+ 0 0 42 0, 0.0 40,-0.3 0, 0.0 39,-0.2 0.778 93.2 37.3 -45.3 -35.3 89.9 53.7 40.1 87 88 A N S S- 0 0 77 4,-0.3 40,-0.3 -57,-0.1 -2,-0.0 0.726 107.3-128.6 -89.3 -28.0 93.7 53.4 40.3 88 89 A G S S+ 0 0 0 -3,-0.2 57,-0.2 -7,-0.2 -4,-0.0 -0.100 100.6 39.2 101.2 -32.8 94.2 57.0 41.5 89 90 A D S S+ 0 0 63 55,-0.1 3,-0.1 2,-0.1 -1,-0.0 0.706 99.4 79.3-116.2 -33.5 96.8 57.5 38.8 90 91 A G S S- 0 0 25 1,-0.1 2,-0.2 -5,-0.1 0, 0.0 0.655 90.2 -39.7 -58.0-145.9 95.6 55.7 35.6 91 92 A E - 0 0 166 1,-0.1 -4,-0.3 -6,-0.0 -3,-0.2 -0.523 68.3 -90.3 -87.0 157.1 93.0 56.7 33.0 92 93 A V - 0 0 63 -2,-0.2 2,-0.9 -7,-0.1 -7,-0.2 -0.371 27.4-135.8 -67.8 140.6 89.6 58.3 33.7 93 94 A N >> - 0 0 26 -9,-2.7 4,-1.6 1,-0.2 3,-0.6 -0.860 14.5-166.0 -98.3 102.6 86.6 56.2 34.3 94 95 A Q H 3> S+ 0 0 92 -2,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.794 85.6 62.8 -61.0 -27.3 83.9 57.9 32.2 95 96 A E H 3> S+ 0 0 93 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.894 102.6 50.1 -64.0 -41.5 81.2 55.9 34.1 96 97 A G H <> S+ 0 0 1 -3,-0.6 4,-1.5 -13,-0.5 -2,-0.2 0.948 111.2 47.5 -61.5 -49.7 82.2 57.6 37.3 97 98 A L H X S+ 0 0 2 -4,-1.6 4,-1.6 -14,-0.2 -2,-0.2 0.888 108.1 57.6 -59.1 -40.4 82.1 61.1 35.7 98 99 A D H X S+ 0 0 56 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.909 101.0 55.3 -58.8 -42.1 78.7 60.2 34.2 99 100 A Y H X S+ 0 0 8 -4,-1.8 4,-2.3 1,-0.3 3,-0.2 0.956 109.9 45.3 -55.7 -52.4 77.2 59.4 37.6 100 101 A Y H X S+ 0 0 4 -4,-1.5 4,-2.8 1,-0.2 -1,-0.3 0.767 109.4 56.6 -64.9 -24.7 78.1 62.8 39.0 101 102 A H H X S+ 0 0 28 -4,-1.6 4,-2.5 2,-0.2 5,-0.3 0.908 107.1 49.1 -72.4 -37.5 76.8 64.4 35.7 102 103 A R H X S+ 0 0 93 -4,-2.4 4,-1.8 -3,-0.2 -2,-0.2 0.939 115.8 43.7 -64.1 -45.5 73.5 62.8 36.4 103 104 A V H X S+ 0 0 8 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.970 116.7 43.9 -63.0 -57.8 73.5 64.1 40.0 104 105 A V H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.885 113.7 50.8 -57.2 -44.1 74.7 67.6 39.2 105 106 A D H X S+ 0 0 60 -4,-2.5 4,-2.9 -5,-0.3 -1,-0.2 0.926 111.1 49.0 -61.8 -42.8 72.4 68.1 36.3 106 107 A L H X S+ 0 0 41 -4,-1.8 4,-1.6 -5,-0.3 -2,-0.2 0.935 111.7 48.6 -62.3 -45.7 69.5 67.0 38.4 107 108 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.3 1,-0.2 3,-0.8 0.968 113.7 46.6 -57.9 -52.5 70.4 69.4 41.2 108 109 A N H ><5S+ 0 0 63 -4,-3.0 3,-1.9 1,-0.3 -1,-0.2 0.887 108.5 55.3 -58.0 -40.9 70.8 72.2 38.7 109 110 A D H 3<5S+ 0 0 131 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.829 109.8 48.7 -60.8 -31.1 67.5 71.3 37.1 110 111 A N T <<5S- 0 0 47 -4,-1.6 -1,-0.3 -3,-0.8 -2,-0.2 0.230 117.6-111.3 -94.2 13.1 66.0 71.6 40.5 111 112 A G T < 5S+ 0 0 56 -3,-1.9 2,-0.6 1,-0.2 -3,-0.2 0.733 74.5 135.0 66.2 21.4 67.5 75.0 41.3 112 113 A I < - 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0 0 1 61,-1.8 2,-0.4 -2,-0.3 -2,-0.0 -0.892 24.3-129.1-151.2 174.9 64.4 24.0 52.8 464 17 B A >> - 0 0 1 -2,-0.3 4,-1.3 61,-0.2 3,-0.5 -0.982 23.8-121.5-134.0 143.2 62.5 20.8 51.9 465 18 B A H >> S+ 0 0 2 -2,-0.4 4,-2.8 1,-0.2 3,-0.7 0.906 108.5 45.5 -51.1 -56.3 60.0 20.5 49.1 466 19 B Y H 34 S+ 0 0 6 102,-0.3 -1,-0.2 1,-0.2 385,-0.1 0.767 111.4 56.7 -64.4 -22.3 56.9 19.3 51.0 467 20 B Q H <4 S+ 0 0 1 -3,-0.5 384,-1.7 1,-0.1 -1,-0.2 0.820 126.2 12.3 -78.8 -27.5 57.6 22.0 53.7 468 21 B I H << S+ 0 0 8 -4,-1.3 36,-2.6 -3,-0.7 34,-0.8 0.723 99.3 89.8-120.7 -35.7 57.5 24.9 51.3 469 22 B E < - 0 0 13 -4,-2.8 2,-0.3 -5,-0.3 3,-0.1 -0.518 55.0-164.8 -68.2 132.2 56.2 24.1 47.8 470 23 B G + 0 0 6 -2,-0.3 29,-0.1 1,-0.2 -1,-0.1 -0.460 58.8 84.3-125.1 70.5 52.4 24.6 47.8 471 24 B A > + 0 0 7 -2,-0.3 3,-1.0 27,-0.2 6,-0.2 -0.377 43.5 167.8-159.8 62.5 50.8 23.0 44.8 472 25 B Y T 3 S+ 0 0 46 27,-1.2 28,-0.1 1,-0.3 27,-0.1 0.665 82.3 29.4 -59.0 -23.3 50.3 19.4 45.9 473 26 B Q T > S+ 0 0 138 26,-0.2 3,-0.7 3,-0.1 -1,-0.3 0.320 97.4 117.1-117.3 3.0 48.0 18.5 43.0 474 27 B E G X S+ 0 0 72 -3,-1.0 3,-1.7 1,-0.2 -3,-0.1 -0.391 76.7 3.2 -80.3 151.7 49.4 20.9 40.5 475 28 B D G 3 S- 0 0 53 1,-0.3 -1,-0.2 -2,-0.1 69,-0.2 0.744 130.6 -55.9 45.9 40.1 51.1 19.9 37.2 476 29 B G G < S+ 0 0 49 -3,-0.7 -1,-0.3 1,-0.2 2,-0.2 0.682 82.3 167.1 73.7 21.8 50.5 16.2 37.7 477 30 B R < - 0 0 18 -3,-1.7 54,-0.2 -6,-0.2 -1,-0.2 -0.502 26.1-142.7 -70.1 132.1 52.1 15.8 41.1 478 31 B G - 0 0 15 52,-3.1 2,-0.1 -2,-0.2 57,-0.1 -0.538 28.7 -87.2 -89.6 164.0 51.2 12.5 42.7 479 32 B L - 0 0 78 -2,-0.2 94,-2.9 55,-0.1 95,-0.4 -0.414 37.9-151.5 -73.8 147.2 50.6 12.1 46.4 480 33 B S B >> -B 572 0J 0 92,-0.3 4,-2.1 93,-0.1 3,-0.7 -0.681 34.4-102.3-108.6 166.9 53.4 11.3 48.8 481 34 B I H 3> S+ 0 0 7 90,-2.5 4,-2.6 1,-0.2 89,-0.1 0.741 124.0 57.8 -60.8 -22.7 53.2 9.4 52.1 482 35 B W H 3> S+ 0 0 0 2,-0.2 4,-2.7 89,-0.2 -1,-0.2 0.817 101.9 50.8 -78.3 -31.3 53.3 12.9 53.7 483 36 B D H <> S+ 0 0 0 -3,-0.7 4,-2.0 2,-0.2 -2,-0.2 0.970 115.3 45.7 -65.2 -49.6 50.2 14.1 51.9 484 37 B T H < S+ 0 0 48 -4,-2.1 4,-0.2 2,-0.2 -2,-0.2 0.934 114.2 47.5 -55.1 -51.5 48.6 11.0 53.1 485 38 B F H >< S+ 0 0 9 -4,-2.6 3,-1.7 1,-0.2 6,-0.3 0.927 113.9 45.2 -58.1 -53.5 49.9 11.3 56.7 486 39 B A H 3< S+ 0 0 0 -4,-2.7 6,-0.3 1,-0.3 -1,-0.2 0.787 107.8 59.6 -63.7 -28.5 48.9 15.0 57.1 487 40 B H T 3< S+ 0 0 61 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.459 89.1 91.7 -79.8 0.7 45.5 14.2 55.6 488 41 B T S X> S- 0 0 53 -3,-1.7 3,-1.9 -4,-0.2 4,-0.5 -0.853 87.2-113.0 -99.6 124.9 44.9 11.7 58.4 489 42 B P T 34 S+ 0 0 40 0, 0.0 -2,-0.1 0, 0.0 409,-0.1 -0.288 99.8 17.8 -56.0 133.2 43.1 13.0 61.6 490 43 B G T 34 S+ 0 0 57 2,-0.4 3,-0.1 -4,-0.1 -4,-0.1 0.277 100.6 93.4 89.5 -10.8 45.4 13.0 64.6 491 44 B K T <4 S+ 0 0 88 -3,-1.9 2,-0.4 -6,-0.3 -5,-0.1 0.879 88.3 30.2 -82.8 -42.3 48.7 12.7 62.7 492 45 B V S >< S- 0 0 6 -4,-0.5 3,-2.2 -6,-0.3 -2,-0.4 -0.956 99.4 -88.8-120.7 141.7 49.7 16.4 62.4 493 46 B F G > S- 0 0 75 361,-2.3 3,-1.9 -2,-0.4 364,-0.2 -0.181 107.0 -6.3 -50.1 128.5 48.9 19.2 64.8 494 47 B N G 3 S- 0 0 50 1,-0.3 -1,-0.3 362,-0.1 3,-0.1 0.594 116.7 -79.1 61.1 14.2 45.6 20.9 64.0 495 48 B G G < S+ 0 0 1 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.724 81.9 162.9 68.8 17.4 45.2 18.9 60.8 496 49 B D < + 0 0 15 -3,-1.9 2,-0.3 358,-0.1 -1,-0.2 -0.242 10.2 174.1 -62.7 161.2 47.7 21.2 59.1 497 50 B N - 0 0 21 -3,-0.1 4,-0.5 -10,-0.1 3,-0.4 -0.932 43.3-102.5-157.6 177.2 49.2 19.9 55.8 498 51 B G S S+ 0 0 1 -2,-0.3 -27,-0.2 1,-0.2 -26,-0.2 0.119 75.8 117.7 -98.7 23.5 51.4 21.0 53.0 499 52 B N S S- 0 0 34 1,-0.1 -27,-1.2 -29,-0.1 -26,-0.2 0.890 103.3 -1.0 -53.5 -43.4 48.7 21.6 50.4 500 53 B V S > S+ 0 0 81 -3,-0.4 3,-2.7 -29,-0.1 4,-0.2 0.703 85.6 154.7-115.9 -41.5 49.7 25.2 50.2 501 54 B A T 3 S- 0 0 3 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.211 84.4 -23.5 48.1-123.0 52.5 25.7 52.7 502 55 B C T 3 S- 0 0 0 -34,-0.8 -1,-0.3 -35,-0.1 -33,-0.1 0.289 81.7-127.0 -97.8 1.4 54.6 28.7 51.5 503 56 B D X> + 0 0 21 -3,-2.7 4,-2.3 1,-0.1 3,-1.6 0.830 54.2 155.8 53.9 36.1 53.4 28.3 48.0 504 57 B S H 3> + 0 0 1 -36,-2.6 4,-0.9 1,-0.3 -35,-0.2 0.602 60.1 76.0 -68.9 -9.7 57.1 28.3 46.9 505 58 B Y H 34 S+ 0 0 5 -37,-0.3 -1,-0.3 2,-0.2 -36,-0.1 0.839 115.1 20.4 -65.9 -32.5 56.0 26.4 43.8 506 59 B H H <4 S+ 0 0 84 -3,-1.6 3,-0.3 2,-0.1 -2,-0.2 0.664 127.8 50.7-106.9 -24.4 54.7 29.8 42.6 507 60 B R H >X + 0 0 86 -4,-2.3 4,-1.9 1,-0.2 3,-0.9 0.311 69.1 113.4-103.4 14.1 56.7 32.1 44.8 508 61 B Y H 3X S+ 0 0 29 -4,-0.9 4,-2.7 1,-0.3 5,-0.2 0.795 73.1 59.7 -54.3 -35.0 60.3 30.8 44.2 509 62 B E H 3> S+ 0 0 114 -3,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.891 106.3 45.3 -64.1 -41.2 61.3 33.9 42.4 510 63 B E H <> S+ 0 0 53 -3,-0.9 4,-2.7 2,-0.2 -2,-0.2 0.941 113.7 50.1 -66.3 -46.7 60.6 36.2 45.3 511 64 B D H X S+ 0 0 4 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.903 111.0 49.4 -57.5 -44.2 62.4 33.8 47.7 512 65 B I H X S+ 0 0 3 -4,-2.7 4,-1.3 2,-0.2 -1,-0.2 0.871 109.4 51.7 -66.7 -33.5 65.4 33.6 45.4 513 66 B R H X S+ 0 0 125 -4,-1.8 4,-1.8 -5,-0.2 3,-0.4 0.956 111.1 48.9 -66.3 -44.1 65.5 37.4 45.3 514 67 B L H X S+ 0 0 11 -4,-2.7 4,-1.1 1,-0.2 -2,-0.2 0.906 111.9 47.1 -61.9 -43.2 65.4 37.4 49.0 515 68 B M H <>S+ 0 0 1 -4,-2.8 5,-1.1 1,-0.2 4,-0.3 0.725 107.3 57.8 -75.7 -13.5 68.2 34.9 49.4 516 69 B K H ><5S+ 0 0 101 -4,-1.3 3,-0.9 -3,-0.4 -1,-0.2 0.859 106.3 49.2 -77.6 -36.5 70.2 36.8 46.8 517 70 B E H 3<5S+ 0 0 84 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.738 99.7 66.9 -71.7 -26.1 70.0 39.9 49.1 518 71 B L T 3<5S- 0 0 0 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.689 106.4-129.4 -67.6 -18.3 71.1 37.7 52.0 519 72 B G T < 5 + 0 0 35 -3,-0.9 -3,-0.1 -4,-0.3 -60,-0.1 0.702 50.3 162.0 74.9 21.5 74.5 37.3 50.2 520 73 B I < - 0 0 10 -5,-1.1 -1,-0.2 1,-0.1 -60,-0.2 -0.311 36.5-151.4 -73.5 151.4 74.3 33.6 50.5 521 74 B R S S+ 0 0 77 -62,-2.2 40,-3.2 1,-0.2 2,-0.3 0.768 73.3 18.6 -95.5 -33.4 76.5 31.2 48.4 522 75 B T E -tu 460 561I 0 -63,-1.7 -61,-0.8 38,-0.3 2,-0.4 -0.952 57.6-150.3-136.7 162.6 74.4 28.0 48.2 523 76 B Y E -tu 461 562I 11 38,-1.9 40,-2.3 -2,-0.3 2,-0.6 -0.989 11.7-152.3-134.5 118.4 70.8 27.0 48.7 524 77 B R E +tu 462 563I 0 -63,-2.6 -61,-1.8 -2,-0.4 2,-0.3 -0.845 28.0 158.2 -95.2 126.9 69.9 23.5 49.8 525 78 B F E - u 0 564I 10 38,-1.8 40,-2.8 -2,-0.6 2,-0.3 -0.922 32.5-124.6-139.1 162.2 66.5 22.3 48.6 526 79 B S E - u 0 565I 1 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.773 19.9-123.3-109.9 157.7 64.9 18.9 48.1 527 80 B V - 0 0 0 38,-2.1 2,-1.1 -2,-0.3 41,-0.4 -0.852 20.8-126.5-100.2 131.8 63.3 17.4 45.0 528 81 B S >> - 0 0 1 -2,-0.4 3,-2.0 1,-0.2 4,-0.9 -0.683 19.1-162.5 -80.6 102.5 59.6 16.2 45.2 529 82 B W H >> S+ 0 0 0 -2,-1.1 4,-3.0 1,-0.3 3,-2.0 0.928 87.0 57.0 -48.4 -55.0 59.8 12.7 43.9 530 83 B P H 34 S+ 0 0 0 0, 0.0 -52,-3.1 0, 0.0 -1,-0.3 0.471 102.7 57.7 -62.8 1.3 56.1 12.4 43.1 531 84 B R H <4 S+ 0 0 3 -3,-2.0 13,-0.5 -54,-0.2 14,-0.2 0.680 114.6 36.0 -95.3 -29.8 56.4 15.5 40.9 532 85 B I H << S+ 0 0 0 -3,-2.0 9,-2.6 -4,-0.9 -3,-0.1 0.846 139.6 15.5 -87.9 -45.6 59.0 13.7 38.8 533 86 B F S < S- 0 0 1 -4,-3.0 3,-0.2 7,-0.2 -1,-0.2 -0.776 70.4-173.0-132.4 83.5 57.5 10.2 38.9 534 87 B P S S+ 0 0 41 0, 0.0 40,-0.3 0, 0.0 39,-0.1 0.770 93.4 37.7 -46.4 -34.7 53.9 10.7 40.2 535 88 B N S S- 0 0 79 4,-0.3 40,-0.2 -57,-0.1 -2,-0.0 0.724 107.3-128.8 -89.3 -27.8 53.6 6.9 40.4 536 89 B G S S+ 0 0 0 -3,-0.2 57,-0.2 -7,-0.2 -4,-0.0 -0.102 100.6 38.9 101.1 -32.5 57.2 6.5 41.6 537 90 B D S S+ 0 0 62 55,-0.1 3,-0.1 2,-0.1 -1,-0.0 0.697 99.6 79.1-116.7 -33.3 57.8 3.9 38.9 538 91 B G S S- 0 0 26 1,-0.1 2,-0.2 -5,-0.1 0, 0.0 0.649 90.2 -39.2 -58.4-145.9 56.0 5.1 35.7 539 92 B E - 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