==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-MAY-12 4F66 . COMPND 2 MOLECULE: PUTATIVE PHOSPHO-BETA-GLUCOSIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR K.TAN,K.MICHALSKA,C.HATZOS-SKINTGES,J.BEARDEN,A.JOACHIMIAK,M . 956 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 695 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 4.4 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 81 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 307 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.7 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 4 0 0 4 0 2 2 2 0 0 2 2 3 1 0 2 0 0 0 2 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 6 6 2 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 . 11 4 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 4 0 2 2 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 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 0 A A 0 0 152 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 92.5 28.9 -18.2 31.4 2 1 A M - 0 0 153 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.324 360.0-119.1 -79.6 157.0 25.5 -16.8 32.3 3 2 A S - 0 0 21 2,-0.3 -1,-0.1 1,-0.1 4,-0.1 -0.405 26.8-109.3 -86.6 169.2 24.2 -13.4 31.5 4 3 A K S S+ 0 0 119 -2,-0.1 -1,-0.1 470,-0.1 471,-0.1 0.873 106.0 59.5 -67.2 -35.4 23.2 -10.7 34.1 5 4 A L S S- 0 0 3 469,-0.4 -2,-0.3 1,-0.1 403,-0.0 -0.627 102.3 -96.4 -89.2 152.1 19.5 -11.3 33.2 6 5 A P > - 0 0 54 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.270 30.1-117.1 -65.6 156.1 17.9 -14.7 33.5 7 6 A E T 3 S+ 0 0 124 1,-0.3 467,-0.0 -4,-0.1 -2,-0.0 0.820 112.3 54.3 -63.6 -32.4 17.6 -17.0 30.5 8 7 A N T 3 S+ 0 0 130 2,-0.1 -1,-0.3 412,-0.0 -3,-0.0 0.290 76.7 150.0 -87.8 13.5 13.9 -17.0 30.4 9 8 A F < - 0 0 2 -3,-1.4 2,-1.8 1,-0.1 411,-0.2 -0.193 49.2-127.8 -54.1 129.4 13.6 -13.2 30.4 10 9 A L E +a 420 0A 17 409,-2.6 411,-1.9 73,-0.1 2,-0.3 -0.505 33.6 176.6 -86.4 77.4 10.5 -12.0 28.5 11 10 A W E +a 421 0A 1 -2,-1.8 72,-2.9 409,-0.2 73,-1.3 -0.612 26.5 117.5 -71.2 136.8 11.8 -9.6 25.9 12 11 A G E -e 84 0B 0 409,-2.2 2,-0.3 -2,-0.3 73,-0.2 -0.736 55.0 -95.4-163.4-145.4 9.0 -8.3 23.7 13 12 A G E -e 85 0B 0 71,-0.5 73,-2.9 409,-0.3 2,-0.4 -0.961 26.8-140.6-153.3 158.2 7.0 -5.3 22.6 14 13 A A E +ef 86 424B 0 409,-2.6 411,-2.4 -2,-0.3 412,-0.9 -0.958 24.3 152.9-131.8 144.0 3.7 -3.8 23.7 15 14 A V - 0 0 0 71,-2.3 2,-0.3 -2,-0.4 3,-0.1 -0.812 32.9-121.9-145.2-177.4 0.7 -2.2 22.1 16 15 A A >> - 0 0 0 -2,-0.2 3,-1.4 71,-0.2 4,-0.9 -0.996 23.5-120.5-136.0 143.0 -3.1 -1.7 22.8 17 16 A A H >> S+ 0 0 0 -2,-0.3 4,-2.7 1,-0.3 3,-1.1 0.870 109.6 48.3 -47.6 -54.2 -5.9 -2.9 20.5 18 17 A H H 34 S+ 0 0 21 113,-0.3 -1,-0.3 1,-0.2 4,-0.2 0.723 108.0 56.6 -65.1 -20.8 -7.5 0.6 20.0 19 18 A Q H <4 S+ 0 0 4 -3,-1.4 411,-2.4 1,-0.1 -1,-0.2 0.691 126.5 9.7 -86.9 -18.1 -4.2 2.2 19.1 20 19 A L H << S+ 0 0 0 -3,-1.1 46,-2.2 -4,-0.9 44,-0.9 0.647 107.0 76.1-129.7 -26.5 -3.3 -0.2 16.2 21 20 A E < + 0 0 3 -4,-2.7 46,-2.6 -5,-0.3 47,-0.4 0.886 56.0 179.7 -63.7 -44.9 -6.1 -2.5 15.1 22 21 A G + 0 0 4 38,-0.4 40,-0.2 -5,-0.4 -1,-0.1 -0.501 44.8 110.3 65.3-148.2 -8.4 -0.4 13.1 23 22 A G > + 0 0 4 1,-0.1 3,-1.1 -2,-0.1 6,-0.2 0.885 44.6 171.3 49.1 41.9 -11.3 -2.4 11.9 24 23 A W T 3 S+ 0 0 33 37,-1.5 -1,-0.1 1,-0.3 8,-0.1 0.625 74.4 29.2 -65.5 -14.9 -13.4 -0.4 14.3 25 24 A Q T > S+ 0 0 125 36,-0.2 3,-1.1 6,-0.1 -1,-0.3 0.389 93.5 122.5-118.3 -1.8 -16.7 -1.8 13.1 26 25 A E G X S+ 0 0 87 -3,-1.1 3,-1.8 1,-0.2 -4,-0.0 -0.254 76.2 9.7 -66.7 148.2 -15.5 -5.2 11.9 27 26 A G G 3 S- 0 0 35 1,-0.3 80,-0.3 2,-0.1 -1,-0.2 0.709 132.6 -60.8 59.3 23.7 -17.0 -8.4 13.2 28 27 A G G < S+ 0 0 47 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.643 83.0 174.2 80.3 16.4 -19.8 -6.5 15.0 29 28 A K < - 0 0 24 -3,-1.8 64,-0.2 -6,-0.2 -1,-0.2 -0.280 24.4-129.1 -59.1 136.4 -17.4 -4.5 17.2 30 29 A G - 0 0 11 62,-2.2 2,-0.3 1,-0.1 62,-0.1 -0.394 29.3 -87.1 -83.1 163.5 -19.0 -1.8 19.3 31 30 A I - 0 0 73 -2,-0.1 105,-2.9 104,-0.1 106,-0.6 -0.549 48.7-160.4 -68.5 125.1 -18.1 1.8 19.6 32 31 A S B > -J 135 0C 2 -2,-0.3 3,-0.6 103,-0.3 4,-0.3 -0.534 34.2-102.2 -99.7 171.8 -15.4 2.2 22.3 33 32 A V G > S+ 0 0 0 101,-2.2 3,-1.2 1,-0.2 100,-0.1 0.830 123.6 58.8 -60.4 -31.4 -14.4 5.3 24.3 34 33 A A G > S+ 0 0 1 1,-0.2 3,-1.5 100,-0.2 26,-0.3 0.837 95.6 64.2 -63.7 -32.1 -11.3 5.5 22.0 35 34 A D G < S+ 0 0 3 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.2 0.555 101.2 50.1 -73.4 -7.4 -13.7 5.8 19.0 36 35 A V G < S+ 0 0 0 -3,-1.2 13,-2.7 -4,-0.3 2,-0.5 0.132 88.3 96.5-115.3 19.7 -15.1 9.1 20.3 37 36 A M B < -K 48 0D 5 -3,-1.5 23,-0.4 11,-0.2 11,-0.2 -0.943 64.0-146.3-111.9 120.1 -11.8 10.9 20.8 38 37 A T - 0 0 13 9,-2.6 20,-0.2 -2,-0.5 2,-0.2 -0.288 29.3 -87.3 -78.4 166.9 -10.5 13.1 18.0 39 38 A A + 0 0 30 18,-1.8 396,-0.2 7,-0.1 8,-0.2 -0.492 50.6 168.0 -71.5 142.0 -6.9 13.7 17.0 40 39 A G - 0 0 13 394,-3.4 2,-0.3 -2,-0.2 5,-0.2 -0.436 19.7-138.9-125.8-153.9 -4.9 16.4 18.8 41 40 A R B > -L 44 0E 153 3,-1.5 3,-2.6 -2,-0.2 2,-0.2 -0.921 49.6 -45.6-158.5-178.5 -1.2 17.4 19.0 42 41 A H T 3 S+ 0 0 83 1,-0.3 3,-0.1 -2,-0.3 392,-0.0 -0.394 131.2 9.1 -60.9 121.9 1.2 18.5 21.7 43 42 A G T 3 S+ 0 0 78 -2,-0.2 2,-0.5 1,-0.1 -1,-0.3 0.423 112.3 95.0 88.8 -0.5 -0.5 21.2 23.7 44 43 A V B < S-L 41 0E 62 -3,-2.6 -3,-1.5 390,-0.0 -1,-0.1 -0.946 72.0-135.5-127.8 110.3 -3.9 20.6 22.1 45 44 A A - 0 0 91 -2,-0.5 2,-0.1 -5,-0.2 389,-0.1 -0.272 22.7-109.3 -65.4 145.0 -6.2 18.2 23.9 46 45 A R - 0 0 22 387,-0.6 2,-0.5 -6,-0.1 -7,-0.1 -0.482 36.8-116.0 -64.7 142.8 -8.1 15.5 22.1 47 46 A E - 0 0 87 -8,-0.2 -9,-2.6 -2,-0.1 2,-0.8 -0.740 18.4-150.8 -85.4 128.1 -11.8 16.3 21.9 48 47 A I B -K 37 0D 54 -2,-0.5 -11,-0.2 -11,-0.2 2,-0.2 -0.885 25.8-165.4 -98.7 106.1 -14.0 13.8 23.7 49 48 A T - 0 0 8 -13,-2.7 2,-1.6 -2,-0.8 3,-0.0 -0.515 30.0-108.8 -99.2 161.0 -17.3 13.9 21.7 50 49 A A S S- 0 0 82 -2,-0.2 2,-0.1 2,-0.0 -1,-0.1 -0.622 90.7 -35.1 -87.4 82.6 -20.8 12.7 22.4 51 50 A G S S- 0 0 15 -2,-1.6 2,-0.7 -18,-0.1 -2,-0.1 -0.317 104.6 -42.4 89.0 178.3 -20.8 9.8 20.0 52 51 A V - 0 0 60 -2,-0.1 2,-0.3 -3,-0.0 -16,-0.1 -0.737 69.1-161.3 -85.2 113.4 -19.1 9.8 16.6 53 52 A L > - 0 0 81 -2,-0.7 3,-1.1 1,-0.1 2,-0.1 -0.679 19.6-108.3-101.6 149.9 -19.8 13.2 15.0 54 53 A E T 3 S+ 0 0 189 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.440 102.2 27.9 -69.2 144.5 -19.6 14.3 11.4 55 54 A G T 3 S+ 0 0 79 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.496 96.5 111.0 82.7 3.0 -16.7 16.6 10.5 56 55 A K < - 0 0 85 -3,-1.1 2,-0.6 2,-0.0 -1,-0.3 -0.847 64.3-131.1-108.8 149.6 -14.5 15.2 13.3 57 56 A Y - 0 0 90 -2,-0.3 -18,-1.8 -18,-0.1 -3,-0.0 -0.885 19.1-173.5-105.4 116.5 -11.3 13.1 12.7 58 57 A Y > - 0 0 13 -2,-0.6 3,-1.4 -20,-0.2 4,-0.4 -0.873 4.2-170.9-110.8 98.4 -11.1 9.9 14.8 59 58 A P T 3> S+ 0 0 4 0, 0.0 4,-1.8 0, 0.0 3,-0.3 0.675 78.9 64.4 -67.1 -18.5 -7.6 8.4 14.3 60 59 A N T 34 S+ 0 0 4 -23,-0.4 -38,-0.4 -26,-0.3 -25,-0.1 0.633 82.3 78.1 -80.4 -13.6 -8.5 5.1 16.1 61 60 A H T <4 S+ 0 0 24 -3,-1.4 -37,-1.5 1,-0.2 -1,-0.2 0.942 120.5 5.8 -61.5 -45.4 -11.1 4.0 13.6 62 61 A E T >4 S+ 0 0 100 -4,-0.4 3,-2.3 -3,-0.3 -2,-0.2 0.727 84.8 161.9-106.1 -31.5 -8.5 2.9 11.1 63 62 A A T 3< S- 0 0 0 -4,-1.8 -43,-0.2 1,-0.3 -42,-0.1 -0.187 79.4 -34.9 45.2-127.1 -5.2 3.3 13.1 64 63 A I T 3 S- 0 0 0 -44,-0.9 -1,-0.3 -4,-0.1 -43,-0.1 0.188 80.3-116.4-109.9 16.1 -2.6 1.1 11.2 65 64 A D X> + 0 0 25 -3,-2.3 4,-2.0 1,-0.1 3,-1.4 0.832 57.4 156.1 57.0 36.9 -5.1 -1.6 10.2 66 65 A F H 3> + 0 0 0 -46,-2.2 4,-1.8 1,-0.3 -45,-0.2 0.792 64.7 75.0 -61.7 -25.1 -3.3 -4.3 12.3 67 66 A Y H 34 S+ 0 0 43 -46,-2.6 -1,-0.3 -47,-0.3 -45,-0.1 0.868 111.2 25.9 -53.0 -36.5 -6.7 -6.1 12.2 68 67 A H H <4 S+ 0 0 105 -3,-1.4 3,-0.3 -47,-0.4 -2,-0.2 0.735 127.8 44.3 -99.3 -26.7 -5.9 -7.0 8.6 69 68 A H H >X S+ 0 0 56 -4,-2.0 4,-2.2 -48,-0.2 3,-0.8 0.414 75.3 111.4-101.6 5.7 -2.1 -6.9 8.6 70 69 A Y H 3X S+ 0 0 24 -4,-1.8 4,-3.1 1,-0.3 5,-0.3 0.789 72.6 57.5 -55.9 -32.7 -1.4 -8.8 11.9 71 70 A K H 3> S+ 0 0 108 -3,-0.3 4,-1.5 1,-0.2 -1,-0.3 0.939 111.9 41.8 -65.0 -42.3 0.1 -11.9 10.2 72 71 A E H <> S+ 0 0 129 -3,-0.8 4,-1.3 2,-0.2 -2,-0.2 0.873 115.9 50.2 -69.0 -37.5 2.8 -9.8 8.5 73 72 A D H X S+ 0 0 2 -4,-2.2 4,-2.0 2,-0.2 3,-0.3 0.914 108.0 51.5 -68.1 -42.8 3.4 -7.7 11.6 74 73 A V H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.880 104.8 58.6 -62.5 -33.9 3.7 -10.7 13.9 75 74 A K H X S+ 0 0 133 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.876 105.1 49.8 -61.1 -36.4 6.3 -12.0 11.4 76 75 A L H X S+ 0 0 42 -4,-1.3 4,-1.8 -3,-0.3 -2,-0.2 0.904 108.0 52.3 -68.4 -40.7 8.3 -8.8 12.0 77 76 A F H X>S+ 0 0 0 -4,-2.0 5,-2.3 1,-0.2 4,-0.6 0.900 110.1 50.1 -58.1 -40.2 8.1 -9.3 15.8 78 77 A A H <5S+ 0 0 29 -4,-2.3 3,-0.5 1,-0.2 -1,-0.2 0.859 104.7 56.9 -67.8 -36.5 9.4 -12.9 15.2 79 78 A E H <5S+ 0 0 95 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.867 106.9 48.9 -62.5 -35.4 12.3 -11.5 13.1 80 79 A M H <5S- 0 0 1 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.649 118.9-119.6 -76.2 -14.0 13.3 -9.3 16.0 81 80 A G T <5 - 0 0 28 -4,-0.6 -3,-0.2 -3,-0.5 -70,-0.1 0.777 39.0-170.3 82.2 29.6 13.0 -12.5 18.1 82 81 A F < - 0 0 6 -5,-2.3 -70,-0.2 1,-0.2 -1,-0.2 -0.213 18.3-161.6 -49.2 138.2 10.3 -11.4 20.5 83 82 A K S S+ 0 0 102 -72,-2.9 41,-2.4 1,-0.2 2,-0.3 0.652 77.7 7.4 -90.6 -22.4 9.8 -13.8 23.4 84 83 A C E -eg 12 124B 0 -73,-1.3 -71,-0.5 39,-0.3 2,-0.4 -0.959 61.6-147.0-151.9 164.7 6.4 -12.2 24.1 85 84 A F E -eg 13 125B 3 39,-2.2 41,-2.5 -2,-0.3 2,-0.5 -0.959 14.2-153.5-141.1 120.6 3.9 -9.7 22.7 86 85 A R E +eg 14 126B 0 -73,-2.9 -71,-2.3 -2,-0.4 2,-0.3 -0.827 31.0 137.1 -98.0 128.4 1.7 -7.6 24.8 87 86 A T E - g 0 127B 1 39,-2.3 41,-2.3 -2,-0.5 2,-0.3 -0.880 44.7-105.0-147.1-176.8 -1.6 -6.2 23.6 88 87 A S E - g 0 128B 0 -2,-0.3 2,-0.7 39,-0.2 41,-0.2 -0.829 21.6-123.2-110.8 154.1 -5.1 -5.8 24.8 89 88 A I - 0 0 0 39,-1.6 2,-0.5 -2,-0.3 42,-0.2 -0.892 38.6-119.0 -87.6 117.3 -8.3 -7.7 24.1 90 89 A A >> - 0 0 3 -2,-0.7 3,-1.8 1,-0.2 4,-0.9 -0.435 17.6-152.7 -61.7 112.2 -10.7 -5.1 22.8 91 90 A W H >> S+ 0 0 0 -2,-0.5 4,-3.3 1,-0.3 3,-1.1 0.906 94.7 57.1 -52.6 -42.7 -13.6 -5.1 25.2 92 91 A T H 34 S+ 0 0 1 41,-0.6 -62,-2.2 1,-0.3 -1,-0.3 0.627 99.3 58.6 -69.8 -12.5 -15.9 -3.9 22.4 93 92 A R H <4 S+ 0 0 6 -3,-1.8 14,-0.5 -64,-0.2 -1,-0.3 0.728 117.0 33.1 -81.8 -22.7 -15.0 -6.9 20.2 94 93 A I H << S+ 0 0 0 -3,-1.1 10,-2.0 -4,-0.9 -2,-0.2 0.829 139.0 17.5 -98.9 -42.7 -16.2 -9.3 22.8 95 94 A F S < S- 0 0 0 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.1 -0.778 70.0-172.0-130.3 86.8 -19.1 -7.2 24.3 96 95 A P S S+ 0 0 22 0, 0.0 41,-0.4 0, 0.0 40,-0.2 0.827 91.6 20.0 -50.0 -41.8 -19.9 -4.5 21.8 97 96 A K S S- 0 0 105 -67,-0.1 41,-0.2 40,-0.1 -5,-0.1 0.731 104.0-126.7 -97.5 -31.0 -22.3 -2.7 24.3 98 97 A G S S+ 0 0 1 -7,-0.1 59,-0.1 39,-0.1 -6,-0.0 -0.042 93.6 70.3 113.6 -29.8 -20.9 -4.3 27.4 99 98 A D + 0 0 48 3,-0.0 -4,-0.0 -4,-0.0 2,-0.0 0.213 63.3 131.9-110.0 14.6 -24.1 -5.7 28.9 100 99 A E - 0 0 47 1,-0.1 4,-0.0 2,-0.1 0, 0.0 -0.318 57.6-135.5 -63.3 148.1 -24.8 -8.5 26.5 101 100 A A S S+ 0 0 79 1,-0.1 -1,-0.1 2,-0.1 -6,-0.0 0.796 89.6 37.4 -72.8 -28.3 -25.7 -11.9 28.0 102 101 A E S S- 0 0 143 -8,-0.0 -1,-0.1 1,-0.0 -2,-0.1 -0.949 86.2-113.7-128.9 145.3 -23.3 -13.7 25.6 103 102 A P - 0 0 40 0, 0.0 2,-0.6 0, 0.0 -8,-0.2 -0.224 35.4 -99.8 -74.9 166.2 -20.0 -12.8 24.0 104 103 A N > - 0 0 41 -10,-2.0 4,-2.1 1,-0.2 3,-0.2 -0.770 24.8-157.2 -89.3 118.0 -19.3 -12.1 20.4 105 104 A E H > S+ 0 0 103 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.855 91.4 56.3 -65.2 -37.6 -17.9 -15.1 18.6 106 105 A A H > S+ 0 0 48 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.882 109.1 48.3 -63.0 -37.0 -16.3 -13.1 15.8 107 106 A G H > S+ 0 0 4 -14,-0.5 4,-1.5 -80,-0.3 -2,-0.2 0.931 112.1 47.6 -66.4 -46.7 -14.4 -11.1 18.4 108 107 A L H X S+ 0 0 6 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.897 109.9 54.3 -62.5 -39.5 -13.2 -14.2 20.2 109 108 A Q H X S+ 0 0 76 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.873 101.4 58.7 -64.5 -35.7 -12.1 -15.7 17.0 110 109 A F H X S+ 0 0 10 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.942 108.5 44.4 -58.7 -45.4 -10.0 -12.8 16.1 111 110 A Y H X S+ 0 0 0 -4,-1.5 4,-3.2 2,-0.2 5,-0.3 0.859 109.5 55.7 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577 97 B G S S+ 0 0 0 -7,-0.1 59,-0.1 39,-0.1 -6,-0.0 -0.070 93.0 70.3 113.2 -31.7 26.6 -14.7 80.3 578 98 B D + 0 0 52 3,-0.0 2,-0.0 -4,-0.0 -4,-0.0 0.155 64.0 132.2-108.5 17.6 27.2 -18.4 80.1 579 99 B E - 0 0 48 1,-0.1 4,-0.0 2,-0.1 0, 0.0 -0.364 58.4-133.5 -67.3 149.9 26.0 -19.5 83.6 580 100 B A S S+ 0 0 79 1,-0.1 -1,-0.1 2,-0.1 -6,-0.0 0.799 90.3 34.9 -70.9 -32.6 23.6 -22.5 83.8 581 101 B E S S- 0 0 147 1,-0.0 -1,-0.1 -8,-0.0 -2,-0.1 -0.940 87.2-111.2-128.0 148.5 21.2 -20.6 86.1 582 102 B P - 0 0 37 0, 0.0 2,-0.7 0, 0.0 -8,-0.2 -0.217 37.8 -96.9 -74.8 166.0 20.1 -17.0 86.4 583 103 B N > - 0 0 38 -10,-2.3 4,-2.1 1,-0.2 3,-0.2 -0.762 26.6-158.3 -87.5 114.7 21.0 -14.6 89.2 584 104 B E H > S+ 0 0 106 -2,-0.7 4,-2.8 1,-0.2 5,-0.2 0.888 90.6 54.9 -61.2 -43.5 18.2 -14.4 91.8 585 105 B A H > S+ 0 0 47 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.879 110.0 48.3 -58.3 -38.5 19.3 -11.0 93.2 586 106 B G H > S+ 0 0 4 -14,-0.5 4,-1.5 -80,-0.3 -1,-0.2 0.926 111.7 48.1 -66.2 -45.7 19.1 -9.5 89.7 587 107 B L H X S+ 0 0 6 -4,-2.1 4,-1.9 -15,-0.2 -2,-0.2 0.900 110.0 53.5 -63.7 -38.4 15.7 -11.0 89.0 588 108 B Q H X S+ 0 0 78 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.861 101.9 58.8 -64.3 -36.0 14.4 -9.8 92.3 589 109 B F H X S+ 0 0 12 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.922 108.4 44.4 -60.9 -43.3 15.5 -6.2 91.6 590 110 B Y H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 5,-0.3 0.838 109.5 56.2 -73.7 -30.0 13.4 -6.1 88.4 591 111 B D H X S+ 0 0 15 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.951 111.6 44.7 -56.8 -48.9 10.5 -7.7 90.4 592 112 B D H X S+ 0 0 61 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.927 115.8 46.3 -62.6 -45.8 10.8 -4.8 92.8 593 113 B L H X S+ 0 0 1 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.942 115.3 44.1 -64.5 -48.7 11.1 -2.2 90.1 594 114 B F H X S+ 0 0 1 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.889 112.4 53.7 -65.7 -37.4 8.2 -3.4 88.0 595 115 B D H X S+ 0 0 62 -4,-2.4 4,-1.6 -5,-0.3 -1,-0.2 0.890 107.9 50.9 -60.6 -39.2 6.1 -3.9 91.1 596 116 B E H X S+ 0 0 17 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.918 110.5 48.7 -67.8 -42.0 6.8 -0.3 92.0 597 117 B C H ><>S+ 0 0 0 -4,-2.1 5,-2.2 1,-0.2 3,-1.5 0.943 109.8 51.6 -59.0 -48.7 5.8 1.0 88.6 598 118 B L H ><5S+ 0 0 55 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.793 97.0 68.1 -64.3 -29.4 2.6 -1.1 88.6 599 119 B K H 3<5S+ 0 0 146 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.788 107.0 40.6 -55.8 -31.4 1.6 0.4 92.0 600 120 B Y T <<5S- 0 0 95 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.211 124.4-101.3-104.3 12.2 1.2 3.7 90.2 601 121 B G T < 5S+ 0 0 52 -3,-1.7 2,-0.6 1,-0.2 -3,-0.2 0.790 75.2 144.3 73.8 27.9 -0.5 2.3 87.1 602 122 B I < - 0 0 0 -5,-2.2 -39,-0.3 -6,-0.1 -1,-0.2 -0.897 42.0-144.3-104.8 115.7 2.7 2.6 85.1 603 123 B E E -a 563 0M 42 -41,-2.2 -39,-2.2 -2,-0.6 2,-0.1 -0.636 17.7-126.1 -79.1 124.9 3.2 -0.3 82.6 604 124 B P E -a 564 0M 2 0, 0.0 46,-0.8 0, 0.0 45,-0.6 -0.435 17.7-163.8 -67.2 143.8 6.8 -1.4 82.1 605 125 B V E -ab 565 650M 1 -41,-2.4 -39,-2.3 44,-0.1 2,-0.5 -0.991 18.1-158.2-125.1 119.0 8.2 -1.5 78.6 606 126 B V E -ab 566 651M 0 44,-2.6 46,-2.3 -2,-0.4 2,-0.5 -0.885 18.5-161.6-116.6 127.1 11.3 -3.7 78.6 607 127 B T E -ab 567 652M 0 -41,-2.2 -39,-1.6 -2,-0.5 3,-0.2 -0.887 11.1-156.7 -93.4 126.5 14.3 -3.8 76.2 608 128 B L E S+ 0 0 0 44,-2.6 2,-0.6 -2,-0.5 -38,-0.2 0.947 80.7 26.8 -71.4 -49.8 16.2 -7.1 76.6 609 129 B S E + b 0 654M 6 44,-2.4 46,-2.9 43,-0.2 -1,-0.3 -0.943 64.3 164.5-119.4 112.3 19.6 -5.9 75.2 610 130 B H S S- 0 0 2 -2,-0.6 -113,-0.3 -42,-0.2 62,-0.1 -0.614 72.9 -65.8-128.1 72.6 20.5 -2.2 75.5 611 131 B F S S+ 0 0 11 -2,-0.2 61,-0.1 60,-0.2 -98,-0.1 0.826 112.7 97.4 63.8 37.0 24.2 -1.7 74.9 612 132 B E + 0 0 2 59,-0.1 -41,-0.6 -100,-0.1 -1,-0.1 -0.009 42.0 155.6-151.4 35.7 25.1 -3.6 78.1 613 133 B L - 0 0 1 58,-0.4 -101,-2.0 1,-0.1 -100,-0.2 -0.232 58.2 -81.4 -67.0 157.8 26.1 -7.2 77.3 614 134 B P B >> -D 511 0N 0 0, 0.0 3,-1.0 0, 0.0 4,-0.9 -0.402 30.8-139.8 -62.3 131.7 28.3 -9.0 79.7 615 135 B Y H 3> S+ 0 0 38 -105,-3.0 4,-2.5 1,-0.3 5,-0.3 0.794 101.4 66.7 -63.1 -27.7 32.0 -8.2 79.1 616 136 B H H 3> S+ 0 0 41 -106,-0.5 4,-2.8 -41,-0.4 5,-0.5 0.869 95.3 55.9 -59.4 -37.3 32.8 -11.8 79.7 617 137 B L H <>>S+ 0 0 0 -3,-1.0 6,-2.7 -41,-0.2 4,-1.3 0.856 109.2 48.8 -65.3 -32.3 30.9 -12.7 76.5 618 138 B V H X5S+ 0 0 11 -4,-0.9 4,-1.1 4,-0.3 -2,-0.2 0.973 118.3 35.2 -67.4 -56.8 33.2 -10.3 74.7 619 139 B T H <5S+ 0 0 82 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.876 127.3 37.2 -68.6 -37.0 36.6 -11.5 76.1 620 140 B E H <5S+ 0 0 122 -4,-2.8 -3,-0.2 -5,-0.3 -1,-0.2 0.833 135.4 13.0 -87.7 -34.8 35.6 -15.2 76.2 621 141 B Y H <5S- 0 0 49 -4,-1.3 -3,-0.2 -5,-0.5 -2,-0.1 0.581 98.3-109.4-119.5 -17.5 33.5 -15.7 73.1 622 142 B G ><< - 0 0 25 -4,-1.1 3,-1.6 -5,-0.8 -4,-0.3 0.749 53.7-102.0 85.4 28.4 33.9 -12.6 71.0 623 143 B G G > S- 0 0 0 -6,-2.7 3,-1.7 1,-0.2 6,-0.3 -0.192 88.1 -11.4 59.0-145.7 30.4 -11.3 71.6 624 144 B F G 3 S+ 0 0 0 49,-2.9 69,-0.3 1,-0.3 -1,-0.2 0.292 117.6 83.7 -77.7 14.3 27.8 -11.7 68.9 625 145 B T G < S+ 0 0 53 -3,-1.6 2,-0.5 48,-0.2 -1,-0.3 0.539 83.8 77.1 -79.0 -7.9 30.4 -12.8 66.4 626 146 B N S X> S- 0 0 42 -3,-1.7 3,-2.0 1,-0.1 4,-0.5 -0.897 75.6-146.5-112.1 124.2 30.0 -16.2 68.0 627 147 B R H >> S+ 0 0 71 -2,-0.5 3,-1.2 1,-0.3 4,-0.8 0.807 98.6 68.5 -56.5 -28.7 27.0 -18.4 67.3 628 148 B K H 3> S+ 0 0 123 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.791 88.1 64.7 -59.1 -29.7 27.2 -19.6 70.9 629 149 B V H <> S+ 0 0 0 -3,-2.0 4,-2.3 -6,-0.3 -1,-0.3 0.761 89.6 67.1 -71.8 -20.9 26.1 -16.2 72.1 630 150 B I H < S+ 0 0 136 -4,-2.5 3,-0.6 -5,-0.2 -1,-0.2 0.918 114.4 47.0 -67.6 -43.0 9.0 -16.4 82.3 643 163 B R H 3< S+ 0 0 71 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.895 126.0 28.6 -66.6 -39.3 9.8 -14.3 85.4 644 164 B Y T >X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 3,-2.2 0.132 79.5 121.3-111.7 18.6 7.8 -11.2 84.2 645 165 B K T <4 S+ 0 0 76 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.1 0.724 85.9 37.4 -58.2 -23.2 5.2 -12.9 82.0 646 166 B D T 34 S+ 0 0 124 -3,-0.3 -1,-0.3 -4,-0.2 3,-0.1 0.217 120.8 45.1-113.3 13.9 2.4 -11.3 84.2 647 167 B K T <4 S+ 0 0 50 -3,-2.2 2,-0.5 1,-0.3 -2,-0.2 0.589 105.2 54.6-125.5 -26.6 4.1 -8.0 84.9 648 168 B V < + 0 0 2 -4,-2.4 -1,-0.3 -7,-0.1 -43,-0.1 -0.964 47.5 172.1-120.6 119.6 5.5 -6.8 81.6 649 169 B K + 0 0 110 -45,-0.6 64,-2.6 -2,-0.5 2,-0.5 0.667 67.4 56.4 -96.0 -20.7 3.2 -6.5 78.5 650 170 B Y E +bc 605 713M 40 -46,-0.8 -44,-2.6 62,-0.2 2,-0.3 -0.968 63.0 169.3-125.0 125.5 5.6 -4.7 76.1 651 171 B W E -bc 606 714M 0 62,-2.8 64,-3.1 -2,-0.5 2,-0.3 -0.929 16.1-168.3-133.9 151.3 9.0 -6.1 75.1 652 172 B M E -bc 607 715M 0 -46,-2.3 -44,-2.6 -2,-0.3 64,-0.2 -0.976 11.8-151.5-134.4 150.9 11.7 -5.3 72.6 653 173 B T E S+ 0 0 0 62,-1.5 -44,-2.4 -2,-0.3 2,-0.6 0.972 73.8 17.2 -87.0 -68.3 14.7 -7.5 71.8 654 174 B F E > S-b 609 0M 3 -46,-0.2 3,-0.9 -47,-0.1 63,-0.5 -0.917 75.1-127.3-116.5 114.0 17.7 -5.5 70.6 655 175 B N T 3 S- 0 0 1 -46,-2.9 -44,-0.2 -2,-0.6 4,-0.2 -0.302 86.3 -18.2 -54.0 132.9 18.0 -1.8 71.1 656 176 B E T > S- 0 0 22 1,-0.2 3,-2.1 62,-0.1 4,-0.4 0.843 76.7-176.6 35.8 60.1 18.7 0.2 67.9 657 177 B I T < S+ 0 0 0 60,-2.2 3,-0.5 -3,-0.9 -1,-0.2 0.763 74.6 57.4 -63.1 -23.0 19.9 -3.0 66.2 658 178 B N T > S+ 0 0 7 59,-0.3 3,-1.9 1,-0.2 4,-0.3 0.509 77.3 91.3 -87.5 -3.5 20.8 -1.1 63.1 659 179 B N G X S+ 0 0 37 -3,-2.1 3,-2.2 1,-0.3 -1,-0.2 0.895 77.1 65.8 -55.8 -39.4 23.2 1.4 64.8 660 180 B Q G 3 S+ 0 0 0 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.1 0.599 73.9 88.9 -63.3 -11.4 26.1 -1.0 64.0 661 181 B A G < S+ 0 0 7 -3,-1.9 2,-1.8 1,-0.2 -1,-0.3 0.837 74.6 74.0 -53.9 -33.3 25.6 -0.4 60.3 662 182 B N < + 0 0 19 -3,-2.2 6,-0.4 -4,-0.3 3,-0.2 -0.667 62.0 157.2 -78.4 85.2 28.0 2.4 61.0 663 183 B Y + 0 0 35 -2,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.543 53.2 81.3 -88.5 -11.1 30.9 -0.1 61.3 664 184 B Q S S+ 0 0 49 -3,-0.2 2,-0.2 2,-0.0 -1,-0.2 0.883 91.9 53.2 -64.6 -38.4 33.5 2.6 60.5 665 185 B E S S- 0 0 103 -3,-0.2 3,-0.1 1,-0.1 148,-0.0 -0.647 83.7-130.7 -96.1 156.7 33.4 3.8 64.1 666 186 B D S > S+ 0 0 92 -2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.733 89.2 80.4 -76.9 -23.1 33.9 1.5 67.1 667 187 B F H > S+ 0 0 55 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.925 94.2 39.9 -55.1 -59.3 30.9 2.7 69.1 668 188 B A H >>S+ 0 0 6 -6,-0.4 4,-3.2 1,-0.2 5,-0.6 0.946 115.5 49.7 -60.5 -50.3 28.1 0.8 67.5 669 189 B P H >5S+ 0 0 0 0, 0.0 6,-2.0 0, 0.0 4,-1.0 0.881 114.8 44.7 -58.1 -38.9 30.0 -2.6 67.0 670 190 B F H X5S+ 0 0 4 -4,-2.1 4,-1.3 4,-0.2 -2,-0.2 0.906 122.9 36.0 -71.8 -39.5 31.1 -2.6 70.6 671 191 B T H <5S+ 0 0 4 -4,-2.3 -58,-0.4 -5,-0.3 -60,-0.2 0.934 121.7 40.4 -81.9 -51.5 27.7 -1.6 72.0 672 192 B N H <5S+ 0 0 6 -4,-3.2 -61,-0.1 -5,-0.3 -2,-0.1 0.923 138.2 8.2 -56.4 -40.3 25.3 -3.4 69.8 673 193 B S H < - 0 0 153 -2,-0.1 3,-1.9 1,-0.0 2,-0.0 -0.861 42.4 -68.6-129.9 167.6 41.9 -6.0 65.6 679 199 B E T 3 S+ 0 0 191 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 -0.316 120.3 23.8 -59.0 134.2 44.2 -5.1 62.8 680 200 B G T 3 S+ 0 0 71 1,-0.3 -1,-0.2 -3,-0.0 2,-0.2 0.300 86.7 138.8 94.7 -10.0 43.3 -6.8 59.5 681 201 B D < - 0 0 52 -3,-1.9 2,-1.3 1,-0.1 -1,-0.3 -0.473 58.1-130.4 -68.3 135.2 39.6 -7.3 60.4 682 202 B D > - 0 0 85 -2,-0.2 4,-2.2 1,-0.2 5,-0.2 -0.778 26.6-166.3 -79.6 97.3 37.1 -6.7 57.7 683 203 B R H > S+ 0 0 66 -2,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.859 80.9 49.0 -59.9 -38.3 34.9 -4.6 60.0 684 204 B E H > S+ 0 0 16 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.921 109.9 49.1 -69.0 -47.9 31.9 -4.7 57.7 685 205 B A H > S+ 0 0 20 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.905 113.3 48.1 -59.2 -42.5 31.9 -8.4 57.2 686 206 B I H X S+ 0 0 41 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.921 109.3 53.2 -66.2 -42.8 32.1 -9.0 60.9 687 207 B M H X S+ 0 0 1 -4,-2.2 4,-2.8 -5,-0.2 5,-0.2 0.941 107.9 50.8 -54.8 -47.3 29.3 -6.5 61.6 688 208 B Y H X S+ 0 0 9 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.883 109.3 51.0 -63.6 -36.8 27.0 -8.3 59.2 689 209 B Q H X S+ 0 0 26 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.920 112.5 45.3 -63.2 -46.3 27.7 -11.7 60.8 690 210 B A H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.902 112.0 51.9 -65.5 -40.1 27.0 -10.3 64.3 691 211 B A H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.898 108.8 52.2 -61.3 -39.9 23.8 -8.6 63.1 692 212 B H H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.946 109.3 47.8 -61.5 -48.9 22.7 -11.9 61.5 693 213 B Y H X S+ 0 0 12 -4,-2.3 4,-2.6 -69,-0.3 -1,-0.2 0.878 112.3 50.7 -62.3 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