==== 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 FAMILY 1 BETA-GLUCOSIDASE COMPLEX 12-MAY-97 1BGG . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR J.SANZ-APARICIO,J.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) . 62217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1357 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 206 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 4.3 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 . 141 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 227 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 567 31.7 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 0 16 0 0 4 0 8 0 8 0 0 4 0 0 0 0 2 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 9 15 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 . 12 0 8 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 . 4 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,-2.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 137.1 62.8 85.5 69.7 2 3 A I E -A 444 0A 58 442,-0.2 2,-0.6 1383,-0.0 442,-0.2 -0.894 360.0-164.7-104.2 129.5 62.7 85.9 66.0 3 4 A F E -A 443 0A 23 440,-3.7 440,-2.8 -2,-0.5 2,-0.4 -0.945 6.6-161.1-118.2 102.3 66.0 85.6 64.1 4 5 A Q E -A 442 0A 94 -2,-0.6 438,-0.2 438,-0.3 437,-0.1 -0.731 10.6-147.2 -84.8 133.7 65.8 87.0 60.5 5 6 A F - 0 0 4 436,-2.4 377,-0.0 -2,-0.4 -1,-0.0 -0.614 29.4 -82.8 -99.8 159.2 68.5 85.8 58.1 6 7 A P > - 0 0 55 0, 0.0 3,-2.4 0, 0.0 -1,-0.1 -0.310 40.0-114.0 -61.2 145.3 70.1 87.7 55.2 7 8 A Q T 3 S+ 0 0 167 1,-0.3 -2,-0.1 -3,-0.1 0, 0.0 0.824 115.2 39.2 -44.3 -44.6 68.2 87.7 51.9 8 9 A D T 3 S+ 0 0 125 2,-0.1 -1,-0.3 385,-0.0 2,-0.1 0.142 79.3 144.3-100.4 22.2 70.9 85.7 50.2 9 10 A F < - 0 0 9 -3,-2.4 2,-0.8 1,-0.1 384,-0.2 -0.379 49.3-129.5 -62.6 133.3 71.8 83.3 53.0 10 11 A M E -b 393 0B 8 382,-2.3 384,-2.4 -2,-0.1 2,-0.4 -0.787 24.8-168.8 -92.8 110.1 72.6 79.9 51.5 11 12 A W E +b 394 0B 9 -2,-0.8 62,-2.2 382,-0.2 63,-1.6 -0.822 23.0 135.3 -97.5 139.4 70.7 77.1 53.2 12 13 A G E -bc 395 74B 0 382,-2.4 384,-2.2 -2,-0.4 2,-0.3 -0.866 42.4-123.3-161.1-171.5 71.6 73.5 52.5 13 14 A T E -bc 396 75B 0 61,-0.8 63,-2.5 382,-0.3 2,-0.3 -0.888 27.3-143.4-138.8 167.5 72.3 69.9 53.6 14 15 A A E +bc 397 76B 0 382,-1.8 384,-1.2 -2,-0.3 385,-0.8 -0.968 19.6 168.3-142.7 153.8 75.5 67.8 53.1 15 16 A T - 0 0 0 61,-1.7 2,-0.3 -2,-0.3 -2,-0.0 -0.835 24.3-131.1-145.4 178.7 76.6 64.2 52.5 16 17 A A >> - 0 0 0 -2,-0.3 4,-1.2 61,-0.2 3,-0.7 -0.986 25.0-117.7-138.4 145.2 79.9 62.5 51.5 17 18 A A H >> S+ 0 0 1 -2,-0.3 4,-2.9 1,-0.2 3,-0.8 0.883 108.7 45.0 -49.7 -58.6 80.2 59.9 48.7 18 19 A Y H 34 S+ 0 0 7 102,-0.3 -1,-0.2 1,-0.2 6,-0.1 0.739 110.8 57.4 -64.2 -21.6 81.3 56.8 50.6 19 20 A Q H <4 S+ 0 0 1 -3,-0.7 384,-1.9 1,-0.1 -1,-0.2 0.791 125.3 12.8 -80.6 -25.6 78.7 57.4 53.2 20 21 A I H << S+ 0 0 7 -4,-1.2 36,-3.1 -3,-0.8 2,-0.4 0.653 96.5 95.0-123.1 -29.9 75.7 57.4 50.9 21 22 A E < - 0 0 11 -4,-2.9 2,-0.8 -5,-0.3 3,-0.1 -0.574 56.1-158.1 -71.0 126.4 76.6 56.0 47.4 22 23 A G + 0 0 5 -2,-0.4 30,-0.1 1,-0.2 29,-0.1 -0.625 63.8 75.0-111.3 82.2 75.7 52.4 47.2 23 24 A A > + 0 0 8 -2,-0.8 3,-1.3 27,-0.3 6,-0.2 -0.072 44.6 169.6-177.2 58.7 77.6 50.6 44.5 24 25 A Y T 3 S+ 0 0 46 27,-1.3 28,-0.1 1,-0.3 27,-0.1 0.662 84.9 30.1 -57.5 -23.5 81.2 50.2 45.6 25 26 A Q T > S+ 0 0 131 26,-0.2 3,-0.6 3,-0.1 -1,-0.3 0.368 97.1 117.3-115.6 3.5 82.2 47.9 42.7 26 27 A E G X S+ 0 0 71 -3,-1.3 3,-1.6 1,-0.2 -3,-0.1 -0.395 75.7 4.3 -80.4 147.2 79.8 49.3 40.1 27 28 A D G 3 S- 0 0 50 1,-0.3 -1,-0.2 -2,-0.1 69,-0.2 0.834 130.2 -56.1 50.7 44.0 80.8 51.0 36.9 28 29 A G G < S+ 0 0 48 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.560 83.7 165.5 72.0 11.4 84.5 50.4 37.3 29 30 A R < - 0 0 17 -3,-1.6 54,-0.2 -6,-0.2 -1,-0.2 -0.351 27.0-142.0 -60.9 135.1 84.8 52.1 40.7 30 31 A G - 0 0 14 52,-2.8 2,-0.2 1,-0.1 57,-0.1 -0.504 26.9 -87.8 -91.8 169.7 88.1 51.1 42.3 31 32 A L - 0 0 77 55,-0.2 94,-3.1 -2,-0.2 95,-0.4 -0.534 37.7-152.7 -80.9 144.7 88.6 50.5 46.0 32 33 A S B >> -K 124 0C 0 92,-0.3 4,-2.0 -2,-0.2 3,-0.7 -0.642 35.2-100.9-107.3 168.9 89.4 53.3 48.4 33 34 A I H 3> S+ 0 0 7 90,-2.5 4,-2.4 1,-0.2 89,-0.1 0.745 123.9 58.0 -62.2 -21.5 91.3 53.1 51.7 34 35 A W H 3> S+ 0 0 0 89,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.814 101.7 51.1 -79.2 -30.1 87.9 53.2 53.4 35 36 A D H <> S+ 0 0 0 -3,-0.7 4,-1.9 2,-0.2 -2,-0.2 0.971 114.9 46.0 -66.1 -50.2 86.6 50.1 51.6 36 37 A T H < S+ 0 0 51 -4,-2.0 -2,-0.2 2,-0.2 4,-0.2 0.918 114.3 47.1 -54.7 -50.0 89.8 48.4 52.8 37 38 A F H >< S+ 0 0 11 -4,-2.4 3,-1.7 1,-0.2 6,-0.3 0.934 113.2 47.2 -60.7 -49.8 89.4 49.8 56.3 38 39 A A H 3< S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 6,-0.2 0.763 107.4 58.4 -65.8 -25.7 85.8 48.8 56.6 39 40 A H T 3< S+ 0 0 64 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.399 88.8 92.9 -83.9 1.1 86.5 45.4 55.3 40 41 A T S X> S- 0 0 55 -3,-1.7 3,-1.8 -4,-0.2 4,-0.6 -0.852 85.9-114.0 -98.9 125.9 89.0 44.8 58.1 41 42 A P T 34 S+ 0 0 42 0, 0.0 -2,-0.1 0, 0.0 409,-0.1 -0.314 99.2 18.5 -56.9 135.8 87.7 43.0 61.3 42 43 A G T 34 S+ 0 0 57 2,-0.3 3,-0.1 -4,-0.1 -4,-0.1 0.286 100.4 92.1 87.7 -8.4 87.7 45.4 64.2 43 44 A K T <4 S+ 0 0 89 -3,-1.8 2,-0.4 -6,-0.3 -5,-0.1 0.825 88.3 32.8 -87.6 -35.7 88.0 48.7 62.4 44 45 A V S >< S- 0 0 8 -4,-0.6 3,-2.4 -6,-0.2 -2,-0.3 -0.975 97.7 -91.1-126.3 139.4 84.3 49.6 62.0 45 46 A F G > S- 0 0 75 361,-2.5 3,-1.9 -2,-0.4 364,-0.2 -0.191 106.7 -5.8 -49.4 128.0 81.5 48.9 64.4 46 47 A N G 3 S- 0 0 45 1,-0.3 -1,-0.3 362,-0.1 846,-0.1 0.558 117.5 -77.8 63.5 11.4 79.7 45.6 63.7 47 48 A G G < S+ 0 0 2 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.739 81.9 165.5 71.3 18.7 81.8 45.1 60.5 48 49 A D < + 0 0 17 -3,-1.9 2,-0.3 -4,-0.1 -1,-0.2 -0.288 9.5 177.5 -64.5 154.2 79.6 47.6 58.8 49 50 A N > - 0 0 19 -10,-0.1 4,-0.5 356,-0.0 3,-0.4 -0.937 42.3-107.0-151.0 171.3 80.9 49.0 55.4 50 51 A G T 4 S+ 0 0 0 -2,-0.3 -27,-0.3 1,-0.2 -26,-0.2 0.149 76.5 117.6 -91.3 22.1 79.8 51.4 52.6 51 52 A N T 4 S- 0 0 35 1,-0.1 -27,-1.3 -29,-0.1 -26,-0.2 0.881 101.3 -1.2 -53.1 -44.0 79.2 48.6 50.1 52 53 A V T >4 S+ 0 0 80 -3,-0.4 3,-2.9 -30,-0.1 4,-0.2 0.703 84.3 159.7-114.6 -45.2 75.5 49.6 49.9 53 54 A A G >< S- 0 0 3 -4,-0.5 3,-0.7 1,-0.3 350,-0.1 0.629 83.6 -28.5 19.8 87.1 75.1 52.5 52.3 54 55 A C G 3 S- 0 0 0 1,-0.2 -1,-0.3 2,-0.1 5,-0.1 0.239 83.6-122.3 73.1 -24.3 71.9 54.4 51.3 55 56 A D G X> + 0 0 22 -3,-2.9 4,-2.4 1,-0.2 3,-1.9 0.803 55.8 156.7 54.5 34.4 72.4 53.3 47.6 56 57 A S H <> + 0 0 1 -36,-3.1 4,-0.9 -3,-0.7 -35,-0.2 0.631 60.7 76.2 -66.7 -11.1 72.4 56.9 46.5 57 58 A Y H 34 S+ 0 0 5 -37,-0.3 -1,-0.3 1,-0.2 -36,-0.1 0.830 115.8 20.4 -65.1 -28.7 74.3 55.8 43.4 58 59 A H H <4 S+ 0 0 79 -3,-1.9 3,-0.4 -36,-0.1 -2,-0.2 0.716 127.1 50.4-109.5 -28.2 70.9 54.6 42.3 59 60 A R H >X + 0 0 87 -4,-2.4 4,-1.9 1,-0.2 3,-0.8 0.273 69.4 112.8-100.8 14.9 68.5 56.5 44.4 60 61 A Y H 3X S+ 0 0 29 -4,-0.9 4,-2.9 1,-0.2 5,-0.2 0.797 72.2 61.4 -55.9 -34.3 69.8 60.1 43.8 61 62 A E H 3> S+ 0 0 115 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.924 107.1 44.6 -60.9 -42.1 66.7 61.1 41.9 62 63 A E H <> S+ 0 0 54 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.929 113.4 50.0 -65.5 -47.9 64.5 60.4 45.0 63 64 A D H X S+ 0 0 4 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.917 110.8 50.0 -56.6 -46.1 67.0 62.2 47.3 64 65 A I H X S+ 0 0 3 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.880 108.7 51.8 -64.6 -36.0 67.0 65.2 45.0 65 66 A R H X S+ 0 0 124 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.945 110.8 49.6 -65.1 -42.7 63.3 65.3 44.9 66 67 A L H X S+ 0 0 16 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.875 112.0 46.4 -62.7 -40.9 63.2 65.3 48.7 67 68 A M H <>S+ 0 0 1 -4,-2.5 5,-1.2 2,-0.2 4,-0.5 0.813 109.0 55.6 -75.4 -22.4 65.8 68.1 49.0 68 69 A K H ><5S+ 0 0 97 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.916 107.8 49.1 -71.1 -39.7 63.9 70.1 46.4 69 70 A E H 3<5S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.722 100.3 67.6 -71.2 -18.8 60.8 69.8 48.6 70 71 A L T 3<5S- 0 0 0 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.704 107.0-126.0 -74.5 -19.5 62.9 70.9 51.5 71 72 A G T < 5 + 0 0 38 -3,-1.2 -3,-0.1 -4,-0.5 -60,-0.1 0.612 54.1 158.5 82.6 12.9 63.2 74.3 49.9 72 73 A I < - 0 0 10 -5,-1.2 -1,-0.2 1,-0.1 -60,-0.2 -0.279 36.1-157.0 -69.3 150.6 67.0 74.1 50.1 73 74 A R S S+ 0 0 74 -62,-2.2 40,-2.9 1,-0.2 2,-0.3 0.648 72.5 28.7-104.0 -19.1 69.3 76.3 47.9 74 75 A T E -cd 12 113B 0 -63,-1.6 -61,-0.8 38,-0.2 2,-0.4 -0.975 57.6-155.0-142.8 153.9 72.5 74.2 47.9 75 76 A Y E -cd 13 114B 12 38,-2.1 40,-2.2 -2,-0.3 2,-0.5 -0.972 10.5-154.8-131.4 115.9 73.6 70.6 48.2 76 77 A R E +cd 14 115B 0 -63,-2.5 -61,-1.7 -2,-0.4 2,-0.3 -0.813 28.7 152.8 -92.9 129.2 77.0 69.7 49.4 77 78 A F E - d 0 116B 9 38,-1.8 40,-2.7 -2,-0.5 2,-0.3 -0.902 34.2-124.6-144.1 166.5 78.3 66.3 48.3 78 79 A S E - d 0 117B 2 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.841 18.4-121.7-118.8 157.8 81.7 64.8 47.6 79 80 A V - 0 0 0 38,-1.9 2,-1.1 -2,-0.3 41,-0.4 -0.831 22.9-125.2 -98.3 130.4 83.2 63.1 44.5 80 81 A S >> - 0 0 1 -2,-0.4 3,-2.1 1,-0.2 4,-0.9 -0.671 19.0-160.1 -78.0 103.9 84.4 59.5 44.8 81 82 A W H >> S+ 0 0 0 -2,-1.1 4,-2.9 1,-0.3 3,-1.6 0.917 88.2 56.6 -48.7 -51.7 88.0 59.8 43.5 82 83 A P H 34 S+ 0 0 0 0, 0.0 -52,-2.8 0, 0.0 -1,-0.3 0.496 101.5 58.4 -65.2 -0.4 88.2 56.0 42.7 83 84 A R H <4 S+ 0 0 4 -3,-2.1 13,-0.5 -54,-0.2 14,-0.2 0.690 114.0 37.0 -92.6 -28.0 85.2 56.3 40.5 84 85 A I H << S+ 0 0 0 -3,-1.6 9,-2.7 -4,-0.9 13,-0.1 0.870 138.2 16.5 -87.6 -48.5 87.0 58.9 38.3 85 86 A F S >< S- 0 0 1 -4,-2.9 3,-2.1 7,-0.2 -1,-0.2 -0.802 70.5-167.5-128.5 86.5 90.5 57.4 38.5 86 87 A P T 3 S+ 0 0 28 0, 0.0 40,-0.3 0, 0.0 -55,-0.2 0.665 94.5 37.6 -47.3 -20.5 90.0 53.8 39.7 87 88 A N T 3 S- 0 0 63 4,-0.2 2,-1.2 -57,-0.1 40,-0.1 0.485 103.9-130.6-108.7 -10.9 93.8 53.6 40.3 88 89 A G S < S+ 0 0 0 -3,-2.1 2,-0.6 -7,-0.2 57,-0.1 -0.365 100.6 51.4 90.4 -53.9 94.1 57.2 41.6 89 90 A D S S+ 0 0 73 -2,-1.2 2,-0.3 55,-0.1 52,-0.1 -0.975 104.3 47.5-112.9 110.8 96.9 57.7 39.2 90 91 A G S S- 0 0 26 -2,-0.6 2,-0.3 51,-0.1 -5,-0.0 -0.981 86.2 -3.5 167.3-147.5 95.7 56.6 35.7 91 92 A E - 0 0 139 -2,-0.3 -4,-0.2 1,-0.1 -3,-0.1 -0.712 67.8-106.6 -91.2 134.8 93.2 56.5 32.9 92 93 A V - 0 0 73 -2,-0.3 2,-0.8 -7,-0.1 -7,-0.2 -0.319 19.6-139.3 -64.4 141.5 89.8 58.4 33.4 93 94 A N >> - 0 0 27 -9,-2.7 4,-1.6 1,-0.2 3,-0.7 -0.855 12.1-168.3-104.3 99.7 86.6 56.4 34.0 94 95 A Q H 3> S+ 0 0 95 -2,-0.8 4,-2.5 1,-0.2 -1,-0.2 0.815 85.6 62.2 -57.0 -32.7 83.9 58.2 31.9 95 96 A E H 3> S+ 0 0 97 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.901 102.6 50.3 -61.4 -40.2 81.3 56.1 33.7 96 97 A G H <> S+ 0 0 1 -3,-0.7 4,-1.4 -13,-0.5 -1,-0.2 0.924 111.7 47.4 -63.5 -44.8 82.3 57.7 37.0 97 98 A L H X S+ 0 0 2 -4,-1.6 4,-1.8 -14,-0.2 -2,-0.2 0.871 106.7 58.7 -63.5 -38.7 82.1 61.2 35.5 98 99 A D H X S+ 0 0 58 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.899 100.3 56.6 -59.5 -40.1 78.7 60.3 34.0 99 100 A Y H X S+ 0 0 8 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.945 108.5 45.3 -56.5 -51.9 77.3 59.6 37.4 100 101 A Y H X S+ 0 0 2 -4,-1.4 4,-3.2 1,-0.2 5,-0.2 0.817 109.2 57.2 -64.3 -27.0 78.1 63.0 38.8 101 102 A H H X S+ 0 0 28 -4,-1.8 4,-2.5 2,-0.2 5,-0.3 0.908 107.1 48.5 -69.7 -38.3 76.8 64.6 35.6 102 103 A R H X S+ 0 0 94 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.933 116.5 43.0 -65.1 -45.2 73.4 62.9 36.2 103 104 A V H X S+ 0 0 7 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.980 117.2 44.9 -63.6 -57.7 73.5 64.2 39.8 104 105 A V H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 5,-0.2 0.846 112.4 50.9 -57.6 -40.2 74.7 67.7 39.0 105 106 A D H X S+ 0 0 57 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.919 111.3 48.6 -66.9 -39.5 72.3 68.2 36.1 106 107 A L H X S+ 0 0 41 -4,-1.7 4,-1.6 -5,-0.3 -2,-0.2 0.914 111.5 49.7 -65.3 -43.1 69.4 67.2 38.2 107 108 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.4 1,-0.2 3,-1.1 0.986 114.6 44.3 -59.1 -55.6 70.5 69.5 41.0 108 109 A N H ><5S+ 0 0 66 -4,-2.8 3,-1.7 1,-0.3 -2,-0.2 0.870 109.2 56.6 -57.2 -38.0 70.8 72.4 38.5 109 110 A D H 3<5S+ 0 0 130 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.808 110.0 47.7 -63.1 -28.8 67.5 71.4 36.9 110 111 A N T <<5S- 0 0 47 -4,-1.6 -1,-0.3 -3,-1.1 -2,-0.2 0.257 118.6-109.4 -96.6 11.7 66.0 71.8 40.3 111 112 A G T < 5S+ 0 0 53 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.682 74.4 137.1 69.8 18.3 67.5 75.2 41.1 112 113 A I < - 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0 0 0 61,-1.8 2,-0.3 -2,-0.3 -2,-0.0 -0.835 24.2-130.9-147.0 178.5 64.4 24.0 52.6 464 17 B A >> - 0 0 1 -2,-0.3 4,-1.2 61,-0.2 3,-0.7 -0.987 24.8-117.7-139.0 144.7 62.6 20.8 51.6 465 18 B A H >> S+ 0 0 2 -2,-0.3 4,-3.0 1,-0.2 3,-0.9 0.890 108.8 44.8 -48.6 -60.7 60.0 20.4 48.8 466 19 B Y H 34 S+ 0 0 7 102,-0.3 -1,-0.2 1,-0.2 385,-0.1 0.734 111.0 57.3 -62.4 -21.3 56.9 19.3 50.7 467 20 B Q H <4 S+ 0 0 1 -3,-0.7 384,-2.0 1,-0.1 -1,-0.2 0.803 125.5 12.4 -80.9 -25.3 57.5 21.9 53.3 468 21 B I H << S+ 0 0 7 -4,-1.2 36,-3.1 -3,-0.9 2,-0.4 0.647 96.4 95.3-123.4 -29.9 57.5 24.9 51.0 469 22 B E < - 0 0 11 -4,-3.0 2,-0.8 -5,-0.3 3,-0.1 -0.571 56.4-157.4 -71.3 126.5 56.2 24.1 47.5 470 23 B G + 0 0 4 -2,-0.4 30,-0.1 1,-0.2 29,-0.1 -0.632 64.0 74.4-110.5 82.8 52.5 25.0 47.3 471 24 B A > + 0 0 8 -2,-0.8 3,-1.2 27,-0.4 6,-0.2 -0.063 44.5 170.1-178.1 59.8 50.8 23.0 44.6 472 25 B Y T 3 S+ 0 0 45 27,-1.3 28,-0.1 1,-0.3 27,-0.1 0.669 85.2 30.2 -58.4 -22.4 50.4 19.5 45.7 473 26 B Q T > S+ 0 0 134 26,-0.2 3,-0.6 3,-0.1 -1,-0.3 0.369 96.9 117.3-115.8 2.8 48.1 18.5 42.8 474 27 B E G X S+ 0 0 73 -3,-1.2 3,-1.7 1,-0.2 -3,-0.1 -0.387 75.8 4.3 -79.8 147.7 49.5 20.9 40.2 475 28 B D G 3 S- 0 0 49 1,-0.3 -1,-0.2 -2,-0.1 69,-0.2 0.832 130.3 -56.0 50.4 43.7 51.2 19.9 37.0 476 29 B G G < S+ 0 0 48 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.579 83.4 166.0 71.9 12.5 50.5 16.2 37.4 477 30 B R < - 0 0 17 -3,-1.7 54,-0.2 -6,-0.2 -1,-0.2 -0.361 26.8-142.0 -61.0 134.7 52.2 15.8 40.8 478 31 B G - 0 0 14 52,-2.8 2,-0.2 1,-0.1 57,-0.1 -0.532 27.0 -88.6 -91.3 168.8 51.3 12.5 42.4 479 32 B L - 0 0 78 55,-0.2 94,-3.0 -2,-0.2 95,-0.4 -0.521 37.6-152.6 -80.3 145.7 50.6 12.1 46.1 480 33 B S B >> -B 572 0J 0 92,-0.3 4,-2.0 -2,-0.2 3,-0.8 -0.650 35.0-100.5-107.8 169.9 53.4 11.3 48.5 481 34 B I H 3> S+ 0 0 6 90,-2.5 4,-2.3 1,-0.3 89,-0.1 0.761 123.9 57.7 -62.6 -22.2 53.2 9.4 51.8 482 35 B W H 3> S+ 0 0 0 89,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.817 101.9 51.2 -78.4 -30.7 53.3 12.8 53.5 483 36 B D H <> S+ 0 0 0 -3,-0.8 4,-1.8 2,-0.2 -2,-0.2 0.972 115.0 45.8 -65.6 -50.9 50.2 14.1 51.7 484 37 B T H < S+ 0 0 52 -4,-2.0 -2,-0.2 1,-0.2 4,-0.2 0.911 114.1 47.5 -54.6 -48.7 48.5 10.9 52.8 485 38 B F H >< S+ 0 0 10 -4,-2.3 3,-1.6 1,-0.2 6,-0.3 0.936 113.1 46.8 -61.8 -49.7 49.9 11.3 56.4 486 39 B A H 3< S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 6,-0.2 0.758 107.5 58.8 -66.0 -25.3 48.9 15.0 56.7 487 40 B H T 3< S+ 0 0 62 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.430 88.6 92.3 -84.0 0.6 45.5 14.2 55.3 488 41 B T S X> S- 0 0 54 -3,-1.6 3,-1.8 -4,-0.2 4,-0.5 -0.847 86.4-113.5 -99.2 125.9 44.9 11.7 58.2 489 42 B P T 34 S+ 0 0 39 0, 0.0 -2,-0.1 0, 0.0 409,-0.1 -0.293 99.2 18.4 -56.7 135.2 43.1 13.0 61.3 490 43 B G T 34 S+ 0 0 56 2,-0.3 3,-0.1 -4,-0.1 -4,-0.1 0.295 100.2 92.4 87.8 -7.9 45.4 13.0 64.3 491 44 B K T <4 S+ 0 0 88 -3,-1.8 2,-0.4 -6,-0.3 -5,-0.1 0.831 88.2 32.8 -87.8 -35.6 48.8 12.7 62.5 492 45 B V S >< S- 0 0 6 -4,-0.5 3,-2.4 -6,-0.2 -2,-0.3 -0.972 97.6 -91.2-125.8 140.0 49.7 16.4 62.1 493 46 B F G > S- 0 0 75 361,-2.6 3,-1.8 -2,-0.4 364,-0.2 -0.196 106.7 -5.8 -50.4 127.7 49.0 19.2 64.5 494 47 B N G 3 S- 0 0 43 1,-0.3 -1,-0.3 362,-0.1 3,-0.1 0.555 117.2 -78.2 64.1 11.1 45.7 21.0 63.7 495 48 B G G < S+ 0 0 1 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.730 81.9 165.0 71.5 17.7 45.2 18.9 60.6 496 49 B D < + 0 0 16 -3,-1.8 2,-0.3 -4,-0.1 -1,-0.2 -0.285 9.6 176.9 -63.7 155.0 47.8 21.1 58.8 497 50 B N - 0 0 21 -3,-0.1 4,-0.5 -10,-0.1 3,-0.4 -0.937 42.4-106.3-152.0 171.9 49.2 19.8 55.5 498 51 B G S S+ 0 0 1 -2,-0.3 -27,-0.4 1,-0.2 -26,-0.2 0.167 76.4 117.6 -91.9 21.6 51.5 20.9 52.7 499 52 B N S S- 0 0 33 1,-0.1 -27,-1.3 -29,-0.1 -26,-0.2 0.875 101.4 -1.0 -52.6 -43.9 48.7 21.5 50.2 500 53 B V S > S+ 0 0 83 -3,-0.4 3,-2.8 -30,-0.1 4,-0.2 0.711 84.1 159.5-114.4 -45.9 49.7 25.2 50.0 501 54 B A G > S- 0 0 2 -4,-0.5 3,-0.7 1,-0.3 350,-0.1 0.644 83.5 -28.4 20.2 86.8 52.7 25.6 52.4 502 55 B C G 3 S- 0 0 0 1,-0.2 -1,-0.3 2,-0.1 5,-0.1 0.233 83.4-122.4 73.6 -25.0 54.5 28.8 51.3 503 56 B D G X> + 0 0 22 -3,-2.8 4,-2.4 1,-0.2 3,-1.9 0.803 55.7 156.7 55.0 34.7 53.5 28.3 47.7 504 57 B S H <> + 0 0 2 -36,-3.1 4,-1.0 -3,-0.7 -35,-0.2 0.657 60.9 76.1 -66.7 -11.8 57.1 28.3 46.6 505 58 B Y H 34 S+ 0 0 5 -37,-0.3 -1,-0.3 1,-0.2 -36,-0.1 0.840 115.8 20.5 -64.7 -28.9 56.0 26.3 43.5 506 59 B H H <4 S+ 0 0 79 -3,-1.9 3,-0.4 -36,-0.1 -2,-0.2 0.710 127.2 50.1-109.2 -27.8 54.8 29.7 42.4 507 60 B R H >X + 0 0 89 -4,-2.4 4,-1.9 1,-0.2 3,-0.8 0.285 69.2 112.9-101.5 14.5 56.8 32.2 44.5 508 61 B Y H 3X S+ 0 0 30 -4,-1.0 4,-3.0 1,-0.3 5,-0.2 0.804 72.1 61.6 -55.5 -34.1 60.3 30.9 43.9 509 62 B E H 3> S+ 0 0 114 -3,-0.4 4,-2.0 1,-0.2 -1,-0.3 0.930 107.1 44.5 -61.3 -41.9 61.3 34.0 42.0 510 63 B E H <> S+ 0 0 54 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.937 113.4 50.0 -65.4 -48.1 60.6 36.1 45.1 511 64 B D H X S+ 0 0 4 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.918 110.7 50.1 -56.7 -46.1 62.4 33.7 47.4 512 65 B I H X S+ 0 0 3 -4,-3.0 4,-2.0 2,-0.2 -1,-0.2 0.891 108.6 51.7 -64.0 -36.2 65.4 33.6 45.1 513 66 B R H X S+ 0 0 122 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.947 110.7 49.9 -65.1 -42.7 65.6 37.4 45.0 514 67 B L H X S+ 0 0 15 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.872 111.8 46.4 -62.5 -40.4 65.5 37.4 48.8 515 68 B M H <>S+ 0 0 1 -4,-2.5 5,-1.2 2,-0.2 4,-0.5 0.817 109.0 55.8 -75.8 -22.3 68.3 34.9 49.1 516 69 B K H ><5S+ 0 0 98 -4,-2.0 3,-1.1 1,-0.2 -2,-0.2 0.907 107.6 49.0 -70.9 -39.6 70.3 36.8 46.5 517 70 B E H 3<5S+ 0 0 92 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.714 100.5 67.5 -71.4 -18.8 70.0 39.9 48.7 518 71 B L T 3<5S- 0 0 0 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.711 106.9-126.0 -74.4 -20.5 71.1 37.7 51.6 519 72 B G T < 5 + 0 0 37 -3,-1.1 -3,-0.1 -4,-0.5 -60,-0.1 0.617 53.9 158.4 83.3 13.2 74.6 37.4 50.1 520 73 B I < - 0 0 9 -5,-1.2 -1,-0.2 1,-0.1 -60,-0.2 -0.299 35.9-157.2 -69.6 150.1 74.3 33.6 50.3 521 74 B R S S+ 0 0 71 -62,-2.2 40,-2.9 1,-0.2 2,-0.3 0.658 72.3 28.9-104.1 -19.4 76.5 31.3 48.0 522 75 B T E -tu 460 561I 0 -63,-1.6 -61,-0.7 38,-0.2 2,-0.4 -0.971 57.7-155.0-142.2 154.5 74.4 28.1 48.0 523 76 B Y E -tu 461 562I 11 38,-2.1 40,-2.2 -2,-0.3 2,-0.5 -0.969 10.4-154.8-131.8 115.5 70.8 27.0 48.4 524 77 B R E +tu 462 563I 0 -63,-2.5 -61,-1.8 -2,-0.4 2,-0.3 -0.813 28.8 153.0 -93.1 128.4 69.9 23.6 49.6 525 78 B F E - u 0 564I 9 38,-1.8 40,-2.7 -2,-0.5 2,-0.3 -0.902 34.1-124.9-143.0 166.7 66.5 22.3 48.4 526 79 B S E - u 0 565I 1 -2,-0.3 2,-0.4 38,-0.2 40,-0.2 -0.837 18.3-121.7-118.7 158.0 64.9 18.9 47.8 527 80 B V - 0 0 0 38,-2.0 2,-1.1 -2,-0.3 41,-0.4 -0.829 22.7-125.7 -98.4 131.4 63.3 17.5 44.7 528 81 B S >> - 0 0 1 -2,-0.4 3,-2.2 1,-0.2 4,-0.9 -0.677 19.0-159.9 -78.6 103.7 59.7 16.3 44.9 529 82 B W H >> S+ 0 0 0 -2,-1.1 4,-2.9 1,-0.3 3,-1.6 0.905 88.0 57.0 -48.5 -51.3 59.9 12.7 43.6 530 83 B P H 34 S+ 0 0 0 0, 0.0 -52,-2.8 0, 0.0 -1,-0.3 0.490 101.2 58.6 -65.6 -0.1 56.1 12.4 42.9 531 84 B R H <4 S+ 0 0 3 -3,-2.2 13,-0.5 -54,-0.2 14,-0.2 0.686 113.8 37.1 -92.6 -28.4 56.5 15.5 40.6 532 85 B I H << S+ 0 0 0 -3,-1.6 9,-2.7 -4,-0.9 13,-0.1 0.868 138.2 16.5 -87.2 -48.6 59.1 13.7 38.5 533 86 B F S >< S- 0 0 1 -4,-2.9 3,-2.2 7,-0.2 -1,-0.2 -0.792 70.6-167.5-128.7 86.9 57.5 10.2 38.6 534 87 B P T 3 S+ 0 0 28 0, 0.0 40,-0.3 0, 0.0 -55,-0.2 0.648 94.7 37.8 -48.1 -19.4 53.9 10.7 39.8 535 88 B N T 3 S- 0 0 64 4,-0.2 2,-1.1 -57,-0.1 40,-0.1 0.490 103.9-130.9-108.8 -11.6 53.7 6.9 40.4 536 89 B G S < S+ 0 0 0 -3,-2.2 2,-0.6 -7,-0.2 57,-0.1 -0.366 100.6 51.2 90.7 -53.5 57.3 6.6 41.7 537 90 B D S S+ 0 0 75 -2,-1.1 2,-0.3 55,-0.1 52,-0.1 -0.978 104.5 48.2-113.2 110.6 57.8 3.7 39.3 538 91 B G S S- 0 0 25 -2,-0.6 2,-0.3 51,-0.1 -5,-0.0 -0.980 85.9 -4.1 168.0-147.6 56.7 4.9 35.8 539 92 B E - 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