==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER FAMILY 1 BETA-GLUCOSIDASE 12-MAR-98 1TR1 . COMPND 2 MOLECULE: BETA-GLUCOSIDASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR J.SANZ-APARICIO,J.A.HERMOSO,M.MARTINEZ-RIPOLL,B.GONZALEZ-PER . 1788 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61783.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1336 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 191 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 4.2 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 . 128 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 220 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 570 31.9 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 14 2 0 4 0 7 1 8 0 0 4 0 0 0 0 4 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 4 8 13 7 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 9 3 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 0 111 0, 0.0 444,-2.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 133.1 62.5 85.3 69.7 2 3 A I E -A 444 0A 61 442,-0.2 2,-0.6 1383,-0.1 442,-0.2 -0.872 360.0-164.7 -97.6 125.0 62.4 85.7 65.9 3 4 A F E -A 443 0A 22 440,-3.6 440,-3.0 -2,-0.5 2,-0.5 -0.965 6.3-161.2-111.4 101.6 65.7 85.4 64.1 4 5 A Q E -A 442 0A 85 -2,-0.6 438,-0.2 438,-0.3 437,-0.1 -0.801 10.4-149.1 -82.6 125.0 65.5 86.8 60.5 5 6 A F - 0 0 5 436,-2.3 377,-0.0 -2,-0.5 2,-0.0 -0.487 30.4 -80.4 -90.7 161.4 68.2 85.5 58.2 6 7 A P > - 0 0 52 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.338 39.2-116.4 -61.6 146.2 69.8 87.4 55.2 7 8 A Q T 3 S+ 0 0 142 1,-0.3 -2,-0.1 -3,-0.1 0, 0.0 0.851 115.0 40.0 -50.0 -41.0 67.8 87.4 51.9 8 9 A D T 3 S+ 0 0 117 2,-0.1 -1,-0.3 385,-0.0 2,-0.0 0.235 81.3 142.1-106.3 24.5 70.6 85.6 50.1 9 10 A F < - 0 0 3 -3,-2.2 2,-0.8 1,-0.1 384,-0.2 -0.290 49.8-129.6 -63.1 138.0 71.4 83.2 52.9 10 11 A M E -b 393 0B 16 382,-2.2 384,-2.1 62,-0.0 2,-0.4 -0.817 23.0-168.2-103.3 106.0 72.2 79.7 51.6 11 12 A W E +b 394 0B 7 -2,-0.8 62,-2.3 382,-0.2 63,-1.5 -0.786 22.6 142.8 -90.4 138.9 70.4 76.8 53.2 12 13 A G E -b 395 0B 0 382,-2.7 384,-1.7 -2,-0.4 2,-0.3 -0.727 40.8-127.4-151.9-174.4 71.5 73.2 52.6 13 14 A T E -b 396 0B 0 61,-0.4 63,-2.7 382,-0.3 2,-0.3 -0.889 27.6-142.8-137.1 167.6 72.1 69.6 53.6 14 15 A A B +c 76 0B 0 382,-1.9 385,-1.4 -2,-0.3 386,-0.3 -0.958 19.9 168.0-139.0 145.6 75.3 67.6 53.2 15 16 A T - 0 0 0 61,-1.7 2,-0.3 -2,-0.3 383,-0.1 -0.894 23.0-134.0-136.3 173.5 76.4 64.0 52.4 16 17 A A > - 0 0 0 -2,-0.3 4,-1.4 61,-0.2 3,-0.4 -0.973 24.5-117.8-128.0 157.6 79.6 62.2 51.4 17 18 A A H >> S+ 0 0 0 -2,-0.3 4,-2.9 1,-0.2 3,-0.6 0.909 108.8 42.5 -60.4 -55.2 80.0 59.7 48.7 18 19 A Y H 34 S+ 0 0 8 102,-0.3 -1,-0.2 1,-0.2 6,-0.1 0.747 112.3 56.4 -69.9 -21.3 81.1 56.6 50.6 19 20 A Q H 34 S+ 0 0 1 -3,-0.4 384,-1.6 1,-0.1 -1,-0.2 0.813 125.2 15.4 -80.6 -31.2 78.5 57.2 53.3 20 21 A I H << S+ 0 0 7 -4,-1.4 36,-2.4 -3,-0.6 34,-0.9 0.708 93.9 102.6-112.6 -30.4 75.5 57.3 51.0 21 22 A E < - 0 0 10 -4,-2.9 2,-0.4 -5,-0.3 3,-0.2 -0.382 55.4-152.1 -75.3 130.6 76.3 55.8 47.5 22 23 A G + 0 0 7 1,-0.2 -1,-0.1 -2,-0.2 31,-0.1 -0.044 69.6 60.9 -98.8 41.5 75.0 52.3 47.1 23 24 A A > + 0 0 7 -2,-0.4 3,-1.4 27,-0.2 -1,-0.2 -0.330 44.4 169.5-168.6 66.0 77.2 50.5 44.7 24 25 A Y T 3 S+ 0 0 45 27,-1.3 28,-0.1 1,-0.3 27,-0.1 0.570 86.2 35.6 -71.6 -20.2 80.9 50.1 45.6 25 26 A Q T > S+ 0 0 139 26,-0.2 3,-0.7 3,-0.1 -1,-0.3 0.419 94.5 117.6-107.8 1.7 81.8 47.6 42.8 26 27 A E G X S+ 0 0 73 -3,-1.4 3,-1.9 1,-0.2 -3,-0.1 -0.272 76.0 1.3 -86.0 144.9 79.5 49.1 40.2 27 28 A D G 3 S- 0 0 46 1,-0.3 69,-0.3 68,-0.1 -1,-0.2 0.771 129.3 -56.0 54.1 38.7 80.6 50.6 36.9 28 29 A G G < S+ 0 0 46 -3,-0.7 -1,-0.3 1,-0.2 2,-0.2 0.702 82.4 168.9 72.3 17.6 84.2 50.0 37.4 29 30 A R < - 0 0 19 -3,-1.9 54,-0.3 -6,-0.2 -1,-0.2 -0.481 26.6-139.8 -58.2 127.2 84.5 51.8 40.7 30 31 A G - 0 0 14 52,-3.4 2,-0.2 -2,-0.2 57,-0.1 -0.551 27.2 -88.3 -81.8 167.3 87.8 51.0 42.3 31 32 A L - 0 0 82 -2,-0.2 94,-3.0 55,-0.2 95,-0.4 -0.500 36.9-149.6 -76.7 135.0 88.3 50.3 46.0 32 33 A S B >> -K 124 0C 0 92,-0.3 4,-2.1 -2,-0.2 3,-0.8 -0.576 33.5-103.5 -90.1 166.4 89.0 53.2 48.4 33 34 A I H 3> S+ 0 0 6 90,-2.5 4,-2.9 1,-0.2 89,-0.1 0.795 123.6 57.9 -58.4 -19.8 91.0 52.9 51.6 34 35 A W H 3> S+ 0 0 1 89,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.761 101.2 51.8 -86.7 -23.6 87.6 53.0 53.4 35 36 A D H <> S+ 0 0 0 -3,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.963 114.7 45.6 -68.7 -49.9 86.3 49.9 51.6 36 37 A T H < S+ 0 0 53 -4,-2.1 4,-0.3 2,-0.2 -2,-0.2 0.933 115.8 45.2 -54.6 -51.9 89.5 48.3 52.7 37 38 A F H >< S+ 0 0 11 -4,-2.9 3,-2.2 1,-0.2 6,-0.3 0.960 114.1 47.6 -57.2 -53.9 89.1 49.6 56.3 38 39 A A H 3< S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 6,-0.2 0.759 108.5 56.5 -64.7 -23.3 85.5 48.8 56.6 39 40 A H T 3< S+ 0 0 64 -4,-2.0 -1,-0.3 -3,-0.2 -2,-0.2 0.462 89.1 92.9 -86.6 -2.2 86.2 45.3 55.2 40 41 A T S X> S- 0 0 56 -3,-2.2 3,-1.8 -4,-0.3 4,-0.5 -0.822 86.4-112.3 -94.1 124.3 88.8 44.6 58.0 41 42 A P T 34 S+ 0 0 41 0, 0.0 -2,-0.1 0, 0.0 409,-0.1 -0.280 99.4 18.3 -55.1 128.9 87.4 42.9 61.2 42 43 A G T 34 S+ 0 0 59 2,-0.4 3,-0.1 -4,-0.1 -4,-0.1 0.238 99.6 92.6 97.5 -11.7 87.5 45.2 64.2 43 44 A K T <4 S+ 0 0 82 -3,-1.8 2,-0.4 -6,-0.3 -5,-0.1 0.826 87.8 34.3 -84.0 -38.9 87.7 48.6 62.3 44 45 A V S >< S- 0 0 8 -4,-0.5 3,-2.3 -6,-0.2 -2,-0.4 -0.963 97.2 -92.6-125.7 141.4 84.1 49.5 62.1 45 46 A F G > S- 0 0 73 361,-2.7 3,-1.6 -2,-0.4 364,-0.2 -0.254 106.9 -6.0 -56.4 125.1 81.3 48.8 64.5 46 47 A N G 3 S- 0 0 51 1,-0.3 -1,-0.3 362,-0.1 846,-0.1 0.428 117.0 -79.1 73.0 5.9 79.5 45.5 63.7 47 48 A G G < S+ 0 0 3 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.719 81.0 164.5 71.3 19.0 81.5 45.1 60.5 48 49 A D < + 0 0 16 -3,-1.6 2,-0.3 358,-0.1 -1,-0.2 -0.336 9.4 175.5 -58.8 151.7 79.3 47.6 58.8 49 50 A N - 0 0 21 -10,-0.1 4,-0.5 -30,-0.0 3,-0.4 -0.899 43.2-106.5-146.9 177.4 80.6 49.0 55.5 50 51 A G S S+ 0 0 1 -2,-0.3 -27,-0.2 1,-0.2 -26,-0.2 0.153 75.7 119.3 -95.7 22.6 79.4 51.3 52.7 51 52 A N S S- 0 0 34 1,-0.2 -27,-1.3 -28,-0.1 -26,-0.2 0.895 102.1 -0.2 -48.4 -47.6 78.9 48.4 50.1 52 53 A V S > S+ 0 0 78 -3,-0.4 3,-3.1 -29,-0.2 4,-0.2 0.699 87.0 156.4-113.9 -35.2 75.2 49.4 49.9 53 54 A A T 3 S- 0 0 4 -4,-0.5 -33,-0.2 1,-0.3 -32,-0.1 -0.174 83.1 -23.6 41.0-122.3 74.8 52.4 52.3 54 55 A C T 3 S- 0 0 0 -34,-0.9 -1,-0.3 -35,-0.1 -32,-0.2 0.245 82.2-123.5 -96.1 6.2 71.8 54.4 51.2 55 56 A D X> + 0 0 20 -3,-3.1 4,-2.2 -34,-0.2 3,-1.8 0.823 57.5 154.0 51.6 38.8 72.0 53.1 47.6 56 57 A S H 3> + 0 0 2 -36,-2.4 4,-0.8 1,-0.3 -35,-0.2 0.655 59.6 74.7 -76.3 -10.9 72.2 56.7 46.5 57 58 A Y H 34 S+ 0 0 6 -37,-0.3 -1,-0.3 -5,-0.2 -36,-0.1 0.837 116.5 20.4 -59.9 -30.4 74.0 55.5 43.4 58 59 A H H <4 S+ 0 0 79 -3,-1.8 3,-0.3 1,-0.1 -2,-0.2 0.693 127.1 49.2-111.1 -25.3 70.6 54.4 42.3 59 60 A R H >X S+ 0 0 87 -4,-2.2 4,-1.8 1,-0.2 3,-0.8 0.227 70.1 113.1-110.2 20.7 68.1 56.4 44.5 60 61 A Y H 3X S+ 0 0 27 -4,-0.8 4,-2.5 1,-0.3 5,-0.2 0.753 71.3 61.2 -66.9 -27.9 69.4 59.9 44.0 61 62 A E H 3> S+ 0 0 113 -3,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.885 105.9 45.6 -66.9 -42.0 66.4 61.1 42.0 62 63 A E H <> S+ 0 0 56 -3,-0.8 4,-2.8 2,-0.2 -2,-0.2 0.913 113.2 50.8 -66.6 -40.3 64.1 60.4 45.0 63 64 A D H X S+ 0 0 4 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.883 109.9 49.5 -63.3 -42.1 66.5 62.1 47.3 64 65 A I H X S+ 0 0 4 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.873 110.2 51.7 -65.7 -30.9 66.7 65.1 45.0 65 66 A R H X S+ 0 0 116 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.948 111.5 47.1 -69.6 -44.2 62.9 65.2 45.0 66 67 A L H X S+ 0 0 9 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.888 112.4 48.3 -58.4 -45.5 62.9 65.1 48.8 67 68 A M H X>S+ 0 0 2 -4,-2.7 5,-1.2 1,-0.2 4,-0.6 0.787 107.9 56.6 -77.3 -11.4 65.5 67.9 49.1 68 69 A K H ><5S+ 0 0 98 -4,-1.5 3,-0.8 1,-0.2 -2,-0.2 0.901 106.0 49.1 -76.8 -42.6 63.5 69.9 46.6 69 70 A E H 3<5S+ 0 0 80 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.693 100.3 68.0 -63.9 -29.3 60.4 69.6 48.8 70 71 A L H 3<5S- 0 0 0 -4,-1.1 369,-0.2 -5,-0.2 -1,-0.2 0.799 107.0-127.7 -57.6 -32.7 62.6 70.8 51.7 71 72 A G T <<5 + 0 0 35 -3,-0.8 -3,-0.1 -4,-0.6 -60,-0.1 0.654 53.1 158.4 88.4 23.0 62.9 74.2 50.0 72 73 A I < - 0 0 9 -5,-1.2 -1,-0.2 1,-0.1 -60,-0.2 -0.309 37.1-156.6 -82.5 155.3 66.7 74.0 50.2 73 74 A R S S+ 0 0 88 -62,-2.3 40,-2.9 1,-0.2 2,-0.3 0.576 72.2 27.8-108.0 -25.3 69.1 76.1 47.9 74 75 A T E - d 0 113B 0 -63,-1.5 -61,-0.4 38,-0.2 2,-0.4 -0.956 57.3-155.6-126.7 168.1 72.3 74.0 47.9 75 76 A Y E - d 0 114B 11 38,-1.9 40,-2.5 -2,-0.3 2,-0.5 -0.971 11.1-151.3-142.2 117.2 73.3 70.4 48.3 76 77 A R E +cd 14 115B 0 -63,-2.7 -61,-1.7 -2,-0.4 2,-0.3 -0.827 29.7 155.8 -87.9 126.0 76.8 69.5 49.5 77 78 A F E - d 0 116B 8 38,-1.9 40,-2.7 -2,-0.5 2,-0.3 -0.920 33.0-127.7-138.5 159.5 78.0 66.1 48.3 78 79 A S E - d 0 117B 2 -2,-0.3 2,-0.5 38,-0.2 40,-0.2 -0.844 18.9-122.6-105.9 159.2 81.4 64.6 47.7 79 80 A V - 0 0 0 38,-2.1 2,-1.2 -2,-0.3 41,-0.4 -0.833 22.6-123.8 -96.9 129.3 82.8 62.9 44.6 80 81 A S >> - 0 0 1 -2,-0.5 3,-1.8 1,-0.2 4,-0.9 -0.612 20.7-160.8 -71.3 100.2 84.0 59.3 44.8 81 82 A W H >> S+ 0 0 0 -2,-1.2 4,-3.0 1,-0.3 3,-1.5 0.909 87.7 54.2 -41.6 -59.3 87.6 59.6 43.5 82 83 A P H 34 S+ 0 0 0 0, 0.0 -52,-3.4 0, 0.0 -1,-0.3 0.454 101.7 60.5 -67.9 1.7 88.0 55.8 42.7 83 84 A R H <4 S+ 0 0 6 -3,-1.8 13,-0.5 -54,-0.3 14,-0.2 0.705 114.6 34.6 -83.8 -31.0 84.8 56.0 40.5 84 85 A I H << S+ 0 0 0 -3,-1.5 9,-2.4 -4,-0.9 -3,-0.1 0.865 138.3 19.6 -92.6 -48.9 86.6 58.6 38.3 85 86 A F S >< S- 0 0 2 -4,-3.0 3,-1.1 7,-0.2 -1,-0.3 -0.753 73.0-168.2-121.9 85.9 90.1 57.2 38.5 86 87 A P T 3 S+ 0 0 42 0, 0.0 40,-0.3 0, 0.0 -55,-0.2 0.624 93.4 32.0 -51.2 -17.5 89.6 53.6 39.6 87 88 A N T 3 S- 0 0 58 4,-0.2 40,-0.3 -57,-0.1 -4,-0.0 0.568 109.6-120.1-108.4 -15.1 93.3 53.4 40.3 88 89 A G S < S+ 0 0 0 -3,-1.1 57,-0.2 -7,-0.2 -4,-0.0 -0.193 101.6 42.4 102.7 -33.3 93.8 57.0 41.3 89 90 A D S S+ 0 0 63 55,-0.1 3,-0.1 2,-0.0 -1,-0.0 0.847 97.8 66.5-108.1 -44.4 96.3 57.6 38.5 90 91 A G S S- 0 0 28 1,-0.2 2,-0.3 -5,-0.1 -5,-0.0 0.870 90.0 -20.4 -76.7-122.6 95.3 56.1 35.3 91 92 A E - 0 0 158 1,-0.1 -4,-0.2 -6,-0.0 -1,-0.2 -0.654 68.5-104.3 -94.0 144.0 92.6 56.6 32.7 92 93 A V - 0 0 65 -2,-0.3 2,-0.6 -7,-0.1 -7,-0.2 -0.323 23.3-133.0 -64.2 148.0 89.3 58.3 33.5 93 94 A N > - 0 0 28 -9,-2.4 4,-1.6 1,-0.2 5,-0.1 -0.917 12.4-164.4-101.6 114.3 86.1 56.3 34.0 94 95 A Q H > S+ 0 0 98 -2,-0.6 4,-2.8 2,-0.2 5,-0.2 0.876 86.8 61.2 -70.1 -21.6 83.4 58.0 32.0 95 96 A K H > S+ 0 0 99 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.936 103.2 49.3 -74.6 -38.2 80.8 56.0 33.9 96 97 A G H > S+ 0 0 1 -13,-0.5 4,-1.4 -69,-0.3 -1,-0.3 0.923 111.7 47.8 -57.4 -49.8 81.8 57.5 37.0 97 98 A L H X S+ 0 0 3 -4,-1.6 4,-2.2 1,-0.2 -2,-0.2 0.885 107.6 57.7 -58.3 -40.4 81.6 61.0 35.5 98 99 A D H X S+ 0 0 56 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.872 100.4 56.5 -63.2 -39.0 78.2 60.2 34.0 99 100 A Y H X S+ 0 0 7 -4,-2.0 4,-2.5 -3,-0.2 -1,-0.2 0.961 109.3 44.9 -57.3 -50.9 76.7 59.4 37.4 100 101 A Y H X S+ 0 0 3 -4,-1.4 4,-3.1 1,-0.2 5,-0.2 0.842 110.4 55.5 -69.0 -27.1 77.7 62.8 38.8 101 102 A H H X S+ 0 0 28 -4,-2.2 4,-2.3 2,-0.2 5,-0.3 0.921 107.6 49.5 -64.8 -39.5 76.4 64.4 35.6 102 103 A R H X S+ 0 0 97 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.949 115.5 43.7 -64.9 -42.5 73.1 62.7 36.3 103 104 A V H X S+ 0 0 8 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.965 116.4 45.1 -62.8 -55.0 73.1 64.0 39.9 104 105 A V H X S+ 0 0 0 -4,-3.1 4,-3.2 2,-0.2 5,-0.2 0.872 111.5 51.6 -61.8 -39.1 74.3 67.6 39.1 105 106 A D H X S+ 0 0 62 -4,-2.3 4,-3.1 -5,-0.2 -1,-0.2 0.942 111.1 49.1 -67.3 -41.2 71.9 68.0 36.1 106 107 A L H X S+ 0 0 40 -4,-1.7 4,-1.3 -5,-0.3 -2,-0.2 0.941 112.7 47.2 -59.4 -48.1 69.0 67.0 38.3 107 108 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.4 2,-0.2 3,-0.9 0.956 115.0 45.8 -58.6 -51.6 70.1 69.4 41.1 108 109 A N H ><5S+ 0 0 65 -4,-3.2 3,-1.4 1,-0.3 -2,-0.2 0.892 109.2 55.4 -62.3 -38.0 70.5 72.2 38.6 109 110 A D H 3<5S+ 0 0 127 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.759 110.2 47.8 -60.0 -32.7 67.2 71.3 37.0 110 111 A N T <<5S- 0 0 50 -4,-1.3 -1,-0.3 -3,-0.9 -2,-0.2 0.328 118.3-108.3 -97.5 9.7 65.6 71.7 40.5 111 112 A G T < 5S+ 0 0 53 -3,-1.4 2,-0.6 -4,-0.3 -3,-0.2 0.624 75.7 134.4 76.8 17.8 67.2 75.0 41.3 112 113 A I < - 0 0 1 -5,-2.4 -1,-0.2 -6,-0.2 -38,-0.2 -0.861 52.5-134.9-105.2 117.2 69.6 73.5 43.9 113 114 A E E -d 74 0B 59 -40,-2.9 -38,-1.9 -2,-0.6 2,-0.1 -0.590 19.4-125.5 -73.4 119.5 73.2 74.7 43.7 114 115 A P E -d 75 0B 2 0, 0.0 44,-0.7 0, 0.0 45,-0.6 -0.437 18.4-164.5 -59.1 132.1 75.8 71.9 43.9 115 116 A F E -de 76 159B 0 -40,-2.5 -38,-1.9 -2,-0.1 2,-0.6 -0.964 21.2-155.4-119.0 99.9 78.4 72.4 46.6 116 117 A C E -de 77 160B 0 43,-3.0 45,-3.2 -2,-0.5 2,-0.6 -0.771 18.3-164.3 -96.1 125.7 81.0 69.9 45.6 117 118 A T E -de 78 161B 0 -40,-2.7 -38,-2.1 -2,-0.6 3,-0.2 -0.898 3.5-168.4 -99.6 116.5 83.6 68.3 47.9 118 119 A L E S+ 0 0 0 43,-2.9 2,-0.7 -2,-0.6 -37,-0.2 0.953 76.3 36.8 -68.9 -52.8 86.4 66.8 45.8 119 120 A Y E + e 0 163B 2 43,-2.2 45,-2.2 42,-0.3 -1,-0.2 -0.897 54.5 154.0-113.6 109.1 88.0 64.9 48.7 120 121 A H S S- 0 0 1 -2,-0.7 -102,-0.3 -41,-0.4 -1,-0.1 -0.387 77.1 -75.5-126.0 51.3 85.9 63.3 51.4 121 122 A W S S+ 0 0 11 1,-0.1 2,-1.5 43,-0.1 -87,-0.1 0.143 93.4 119.6 96.9 -7.8 88.2 60.5 52.5 122 123 A D + 0 0 1 -43,-0.2 -41,-0.2 -89,-0.1 -1,-0.1 -0.494 37.3 176.7 -92.8 69.2 87.9 57.8 49.8 123 124 A L - 0 0 0 -2,-1.5 -90,-2.5 -42,-0.1 -89,-0.3 -0.531 42.6-101.3 -64.6 131.7 91.5 57.7 48.6 124 125 A P B >> -K 32 0C 0 0, 0.0 4,-1.5 0, 0.0 3,-0.9 -0.436 25.3-133.0 -53.0 126.8 91.9 55.0 45.9 125 126 A Q H 3> S+ 0 0 35 -94,-3.0 4,-2.9 1,-0.2 5,-0.2 0.852 104.2 67.2 -53.7 -35.1 93.5 51.9 47.6 126 127 A A H 3> S+ 0 0 40 -95,-0.4 4,-1.0 -40,-0.3 -1,-0.2 0.895 102.8 44.3 -53.5 -44.7 96.0 51.8 44.7 127 128 A L H <4>S+ 0 0 8 -3,-0.9 5,-3.2 -40,-0.3 -1,-0.2 0.850 109.9 55.7 -71.4 -33.0 97.5 55.1 45.8 128 129 A Q H ><5S+ 0 0 38 -4,-1.5 3,-2.3 3,-0.3 -2,-0.2 0.905 100.8 58.7 -64.8 -40.7 97.5 53.9 49.4 129 130 A D H 3<5S+ 0 0 121 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.872 106.2 49.3 -53.6 -32.3 99.5 50.9 48.3 130 131 A A T 3<5S- 0 0 36 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.331 140.3 -82.8 -90.0 6.9 102.1 53.4 47.1 131 132 A G T X 5 - 0 0 36 -3,-2.3 3,-1.7 -5,-0.1 4,-0.5 0.500 56.1-137.4 109.7 -1.8 102.0 55.2 50.5 132 133 A G G > > S+ 0 0 59 -2,-0.5 4,-0.9 1,-0.2 3,-0.9 0.725 95.1 74.7 -66.2 -18.7 104.0 63.2 47.2 137 138 A R H >> S+ 0 0 132 1,-0.2 4,-2.0 2,-0.2 3,-0.7 0.905 87.3 62.9 -59.3 -33.7 103.0 61.4 44.0 138 139 A T H <> S+ 0 0 3 -3,-1.1 4,-2.6 -6,-0.5 -1,-0.2 0.821 92.2 63.8 -63.1 -27.9 99.5 61.4 45.5 139 140 A I H <> S+ 0 0 7 -3,-0.9 4,-2.2 -4,-0.4 -1,-0.3 0.943 106.4 43.5 -58.2 -43.0 99.6 65.2 45.3 140 141 A Q H < S+ 0 0 158 -4,-2.5 3,-0.8 2,-0.2 -2,-0.2 0.935 117.3 47.2 -76.6 -44.1 86.8 70.7 33.3 152 153 A E H 3< S+ 0 0 66 -4,-2.7 -2,-0.2 -5,-0.3 -3,-0.2 0.792 123.4 33.0 -62.3 -37.3 83.9 68.2 33.2 153 154 A F T >X S+ 0 0 1 -4,-2.2 3,-2.2 -5,-0.2 4,-1.6 0.318 79.4 137.1-112.8 21.2 81.7 70.2 35.5 154 155 A H G X4 S+ 0 0 83 -3,-0.8 3,-0.5 -4,-0.3 59,-0.4 0.725 79.2 19.7 -40.7 -70.9 82.8 73.7 34.5 155 156 A G G 34 S+ 0 0 52 1,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.480 118.6 65.7 -84.3 1.9 79.5 75.7 34.3 156 157 A K G <4 S+ 0 0 56 -3,-2.2 2,-0.4 1,-0.1 -1,-0.2 0.713 97.2 49.3 -97.6 -28.4 77.4 73.3 36.4 157 158 A I << + 0 0 1 -4,-1.6 56,-0.1 -3,-0.5 -1,-0.1 -0.963 50.3 173.1-118.4 128.3 79.1 73.6 39.8 158 159 A Q + 0 0 73 -44,-0.7 57,-2.3 -2,-0.4 2,-0.4 0.375 67.1 59.4-111.3 -3.6 79.7 77.0 41.3 159 160 A H E +ef 115 215B 14 -45,-0.6 -43,-3.0 55,-0.2 2,-0.4 -0.985 63.3 175.8-137.1 122.5 80.9 76.0 44.8 160 161 A W E -ef 116 216B 0 55,-2.1 57,-2.4 -2,-0.4 2,-0.4 -0.980 15.4-169.4-134.2 137.5 83.9 73.7 45.4 161 162 A L E -ef 117 217B 0 -45,-3.2 -43,-2.9 -2,-0.4 -42,-0.3 -0.989 9.5-159.3-122.5 134.7 85.8 72.4 48.4 162 163 A T E S+ 0 0 0 55,-2.5 -43,-2.2 -2,-0.4 2,-0.4 0.977 75.5 15.2 -67.9 -60.2 89.2 70.7 48.0 163 164 A F E -e 119 0B 0 54,-0.2 56,-2.4 -45,-0.2 2,-0.6 -0.931 60.9-145.4-128.9 133.9 89.2 68.7 51.3 164 165 A N E S- f 0 219B 0 -45,-2.2 5,-0.2 -2,-0.4 -43,-0.1 -0.931 81.9 -16.4 -92.3 117.5 86.7 67.8 54.0 165 166 A E >> - 0 0 15 54,-3.5 4,-1.9 -2,-0.6 3,-0.9 0.920 60.4-169.5 60.8 66.1 88.2 67.8 57.5 166 167 A P H 3> S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.4 0.787 84.4 64.1 -53.7 -32.8 92.0 67.7 57.1 167 168 A W H 3>>S+ 0 0 31 78,-0.3 4,-2.2 1,-0.2 5,-1.4 0.927 107.5 41.3 -59.4 -45.0 92.3 67.0 60.9 168 169 A C H <4>S+ 0 0 8 -3,-0.9 5,-1.7 3,-0.2 -1,-0.2 0.917 112.6 53.0 -67.6 -49.9 90.6 63.7 60.4 169 170 A I H <5S+ 0 0 7 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.934 125.8 24.8 -50.4 -47.4 92.3 62.8 57.2 170 171 A A H X5S+ 0 0 0 -4,-2.8 4,-1.7 -5,-0.2 5,-0.2 0.969 134.4 21.6 -83.9 -63.9 95.7 63.3 58.9 171 172 A F H X>S+ 0 0 0 -4,-2.2 5,-2.4 -5,-0.4 4,-2.4 0.972 125.0 43.8 -84.5 -49.9 95.5 62.9 62.6 172 173 A L H 4 S- 0 0 19 -7,-1.1 3,-2.4 -11,-0.2 4,-0.3 -0.800 105.1 -42.5-114.9 157.1 89.8 56.2 60.5 180 181 A A T 3 S+ 0 0 4 1,-0.4 -146,-0.1 -2,-0.3 -6,-0.1 -0.392 126.0 30.6 -54.6 135.1 91.2 54.7 57.2 181 182 A P T 3 S- 0 0 33 0, 0.0 -1,-0.4 0, 0.0 -7,-0.1 -0.977 92.5-149.5 -85.8 0.0 94.0 54.1 56.6 182 183 A G < + 0 0 16 -3,-2.4 -8,-0.2 -9,-0.6 2,-0.2 0.845 35.7 153.0 84.4 35.2 94.2 53.4 60.4 183 184 A L - 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