==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-AUG-13 4M56 . COMPND 2 MOLECULE: OLIGO-1,6-GLUCOSIDASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS; . AUTHOR J.K.HOBBS,W.JIAO,A.D.EASTER,E.J.PARKER,L.A.SCHIPPER,V.L.ARCU . 1111 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40826.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 708 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 69 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 142 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 246 22.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.8 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 0 4 6 2 2 0 2 4 0 4 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 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 PARALLEL BRIDGES PER LADDER . 8 4 2 4 4 0 0 2 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 . 6 2 0 2 0 0 2 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 3 A E >> 0 0 137 0, 0.0 3,-1.7 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 34.0 11.4 15.2 4.1 2 4 A W T 34 + 0 0 64 1,-0.3 3,-0.4 2,-0.2 4,-0.3 0.701 360.0 71.4 -59.6 -22.4 12.4 14.4 0.6 3 5 A W T 34 S+ 0 0 29 1,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.645 88.1 61.2 -74.0 -17.6 15.0 12.0 2.1 4 6 A K T <4 S+ 0 0 35 -3,-1.7 -1,-0.2 1,-0.2 355,-0.2 0.844 110.7 40.1 -71.3 -33.6 12.2 9.7 3.2 5 7 A E S < S+ 0 0 92 -4,-0.6 -2,-0.2 -3,-0.4 -1,-0.2 0.369 96.9 109.9 -98.6 3.1 11.2 9.2 -0.5 6 8 A A - 0 0 0 -4,-0.3 2,-0.4 -3,-0.1 36,-0.1 -0.361 55.0-150.6 -78.1 154.7 14.7 9.1 -1.9 7 9 A V - 0 0 1 34,-0.2 36,-1.5 353,-0.2 37,-1.5 -0.998 22.4-148.7-118.1 127.4 16.6 6.1 -3.3 8 10 A V E -ab 44 362A 1 353,-2.6 355,-3.6 -2,-0.4 2,-0.6 -0.802 8.3-158.0-104.2 133.7 20.4 6.5 -2.8 9 11 A Y E -ab 45 363A 0 35,-2.8 37,-2.2 -2,-0.4 2,-0.6 -0.957 14.6-145.2-108.5 122.3 23.0 5.2 -5.1 10 12 A Q E -ab 46 364A 2 353,-3.2 355,-2.3 -2,-0.6 2,-0.5 -0.823 12.2-163.8 -93.0 119.6 26.4 4.7 -3.4 11 13 A I E -a 47 0A 0 35,-2.7 37,-2.9 -2,-0.6 3,-0.1 -0.880 14.8-163.2 -99.3 128.9 29.5 5.5 -5.6 12 14 A Y > - 0 0 3 -2,-0.5 3,-2.4 35,-0.2 4,-0.2 -0.915 23.2-160.2-101.3 88.7 32.9 4.2 -4.6 13 15 A P G >> S+ 0 0 4 0, 0.0 3,-1.0 0, 0.0 4,-0.6 0.693 78.5 61.5 -63.5 -27.5 34.5 6.6 -7.0 14 16 A R G 34 S+ 0 0 19 1,-0.2 11,-1.9 2,-0.1 423,-0.3 0.648 116.4 36.1 -68.6 -11.1 38.0 5.1 -7.4 15 17 A S G <4 S+ 0 0 0 -3,-2.4 406,-3.2 9,-0.2 -1,-0.2 0.219 104.0 74.3-124.4 17.8 36.2 2.0 -8.8 16 18 A F T <4 S- 0 0 0 -3,-1.0 2,-0.3 -4,-0.2 -2,-0.1 0.935 105.2 -16.7 -94.7 -70.2 33.3 3.5 -10.8 17 19 A Y < - 0 0 46 -4,-0.6 9,-1.9 9,-0.2 2,-1.1 -0.888 46.0-150.0-150.4 122.7 34.6 5.1 -14.0 18 20 A D + 0 0 7 413,-1.9 415,-0.3 -2,-0.3 7,-0.2 -0.707 25.5 163.8 -89.6 98.2 38.0 6.2 -15.2 19 21 A A S S+ 0 0 32 -2,-1.1 -1,-0.2 5,-0.2 6,-0.1 0.803 72.8 52.1 -77.4 -32.1 37.4 9.1 -17.6 20 22 A N S S- 0 0 99 4,-0.3 -1,-0.1 1,-0.0 -2,-0.1 0.723 104.6-120.6 -88.8 -19.5 41.0 10.3 -17.6 21 23 A G S S+ 0 0 39 3,-0.2 414,-0.1 413,-0.0 4,-0.1 0.671 78.3 116.9 90.3 22.9 42.8 7.0 -18.6 22 24 A D S S- 0 0 78 2,-0.3 3,-0.1 412,-0.1 410,-0.1 0.299 87.8-108.5 -97.7 3.9 45.0 6.7 -15.6 23 25 A G S S+ 0 0 2 1,-0.2 414,-1.9 408,-0.1 2,-0.5 0.502 89.8 106.6 82.3 5.8 43.4 3.4 -14.3 24 26 A F S S- 0 0 11 412,-0.2 -4,-0.3 47,-0.1 -2,-0.3 -0.966 77.3-116.3-122.6 125.7 41.9 5.3 -11.4 25 27 A G - 0 0 0 -11,-1.9 -7,-0.3 -2,-0.5 2,-0.2 -0.316 44.4-171.5 -55.4 136.8 38.1 6.1 -11.1 26 28 A D > - 0 0 0 -9,-1.9 4,-1.4 1,-0.1 -9,-0.2 -0.764 38.4-102.9-134.2 172.3 37.8 9.9 -11.2 27 29 A L H > S+ 0 0 0 45,-2.3 4,-2.4 -2,-0.2 5,-0.1 0.861 120.0 54.1 -63.9 -39.4 35.3 12.8 -10.7 28 30 A Q H > S+ 0 0 42 44,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.856 106.1 55.4 -64.1 -32.0 34.9 13.4 -14.4 29 31 A G H > S+ 0 0 0 -12,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.878 106.5 49.4 -63.3 -40.3 34.1 9.7 -14.7 30 32 A V H >< S+ 0 0 1 -4,-1.4 3,-1.2 2,-0.2 4,-0.3 0.937 108.6 53.3 -62.9 -45.9 31.3 10.1 -12.2 31 33 A I H >< S+ 0 0 10 -4,-2.4 3,-1.4 1,-0.3 4,-0.4 0.905 106.3 53.0 -58.2 -43.5 30.0 13.1 -14.2 32 34 A Q H 3< S+ 0 0 108 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.720 110.7 48.3 -61.8 -23.1 29.9 11.1 -17.4 33 35 A K T S+ 0 0 0 -3,-1.4 4,-2.7 -4,-0.3 5,-0.3 0.951 82.0 55.7 -61.6 -46.4 25.2 10.7 -14.0 35 37 A D H > S+ 0 0 90 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.859 106.3 51.7 -52.0 -38.3 22.7 10.0 -16.8 36 38 A Y H > S+ 0 0 20 2,-0.2 4,-1.6 -4,-0.2 -1,-0.2 0.892 110.1 47.6 -67.4 -42.4 23.0 6.3 -16.1 37 39 A I H X>S+ 0 0 0 -4,-1.7 4,-2.1 -3,-0.3 5,-0.9 0.945 112.0 49.1 -64.7 -48.5 22.3 6.7 -12.4 38 40 A K H <5S+ 0 0 108 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.911 108.6 55.2 -54.5 -44.4 19.3 8.9 -13.1 39 41 A N H <5S+ 0 0 105 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.859 105.0 51.8 -57.2 -38.1 18.1 6.3 -15.7 40 42 A L H <5S- 0 0 0 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.911 120.5-117.4 -63.0 -41.4 18.2 3.6 -12.9 41 43 A G T <5 + 0 0 12 -4,-2.1 -3,-0.2 1,-0.3 -34,-0.2 0.245 63.7 141.4 123.0 -10.2 16.1 6.0 -10.9 42 44 A A < - 0 0 2 -5,-0.9 -1,-0.3 1,-0.1 -34,-0.2 -0.372 28.8-169.7 -58.6 139.1 18.2 7.0 -7.8 43 45 A D + 0 0 49 -36,-1.5 48,-1.7 1,-0.2 2,-0.4 0.370 69.8 52.8-115.6 0.4 17.7 10.7 -6.9 44 46 A V E -ac 8 91A 1 -37,-1.5 -35,-2.8 46,-0.2 2,-0.4 -0.998 64.7-161.8-135.0 135.2 20.5 10.9 -4.4 45 47 A I E -ac 9 92A 2 46,-2.9 48,-3.6 -2,-0.4 2,-0.5 -0.961 2.7-161.1-112.7 130.9 24.2 9.9 -4.8 46 48 A W E -ac 10 93A 2 -37,-2.2 -35,-2.7 -2,-0.4 2,-0.6 -0.972 13.4-155.5-108.0 127.6 26.4 9.3 -1.8 47 49 A L E -ac 11 94A 1 46,-2.4 48,-0.8 -2,-0.5 -35,-0.2 -0.885 14.9-126.4-108.6 119.1 30.1 9.5 -2.8 48 50 A S - 0 0 3 -37,-2.9 11,-0.1 -2,-0.6 2,-0.0 -0.248 60.8 -60.7 -52.9 160.7 32.7 7.6 -0.8 49 51 A P + 0 0 4 0, 0.0 -1,-0.2 0, 0.0 47,-0.1 -0.214 51.2 170.7 -69.5 128.3 35.5 10.1 0.2 50 52 A V + 0 0 0 -3,-0.2 19,-2.5 45,-0.1 22,-0.2 0.189 40.5 122.2-114.1 6.9 37.5 11.9 -2.5 51 53 A F E S-H 68 0B 3 17,-0.3 17,-0.3 8,-0.2 14,-0.2 -0.270 80.2 -70.4 -69.4 160.2 39.3 14.3 -0.1 52 54 A D E S+H 64 0B 56 15,-2.2 11,-2.7 12,-0.9 12,-1.3 -0.234 71.3 151.1 -57.9 139.3 43.1 14.4 -0.0 53 55 A S - 0 0 2 9,-0.3 9,-0.2 10,-0.2 7,-0.0 -0.936 57.7-126.3-171.2 137.5 44.4 11.2 1.6 54 56 A P - 0 0 47 0, 0.0 8,-0.1 0, 0.0 4,-0.1 0.493 53.4-126.1 -71.7 -1.6 47.5 9.0 1.5 55 57 A Q > + 0 0 21 6,-0.5 3,-1.1 2,-0.1 7,-0.1 0.705 64.3 142.5 67.2 26.0 45.0 6.2 0.9 56 58 A D T 3 S+ 0 0 52 1,-0.3 328,-0.4 5,-0.2 -1,-0.1 0.929 95.2 20.1 -56.7 -41.9 46.0 3.9 3.8 57 59 A D T > S- 0 0 8 107,-0.1 3,-1.9 326,-0.1 -1,-0.3 -0.208 122.4-100.8-121.3 42.1 42.3 3.3 4.1 58 60 A N T < S- 0 0 12 -3,-1.1 -44,-0.1 1,-0.3 -2,-0.1 0.855 92.8 -27.3 44.2 55.6 41.3 4.4 0.5 59 61 A G T 3 S+ 0 0 0 2,-0.2 -1,-0.3 -9,-0.1 -8,-0.2 -0.017 118.4 94.3 107.8 -25.6 40.0 7.8 1.3 60 62 A Y S < S+ 0 0 3 -3,-1.9 2,-0.4 1,-0.2 -2,-0.1 0.319 75.8 69.3 -85.4 6.9 38.9 7.3 4.9 61 63 A D S S- 0 0 0 41,-0.0 -6,-0.5 40,-0.0 2,-0.3 -0.823 81.1-165.5-119.8 88.4 42.2 8.6 6.2 62 64 A I + 0 0 0 -2,-0.4 40,-2.7 38,-0.3 -9,-0.3 -0.572 27.3 176.0 -87.6 132.2 41.9 12.3 5.3 63 65 A S S S+ 0 0 22 -11,-2.7 43,-0.7 -2,-0.3 2,-0.3 0.586 80.8 23.8-105.9 -14.2 44.8 14.7 5.2 64 66 A D E > -H 52 0B 50 -12,-1.3 -12,-0.9 3,-0.2 3,-0.7 -0.850 56.0-169.1-151.4 116.4 42.9 17.7 3.9 65 67 A Y E 3 S+ 0 0 7 -2,-0.3 -1,-0.1 1,-0.2 -14,-0.0 0.609 88.2 52.5 -75.4 -13.9 39.1 18.2 4.2 66 68 A K E 3 S+ 0 0 84 2,-0.1 2,-0.3 119,-0.0 -1,-0.2 0.182 104.4 52.0-114.9 18.9 39.0 21.1 1.7 67 69 A N E < S- 0 0 75 -3,-0.7 -15,-2.2 -15,-0.1 2,-0.2 -0.981 78.8-112.7-146.7 156.6 40.8 19.7 -1.4 68 70 A M E -H 51 0B 13 -2,-0.3 -17,-0.3 -17,-0.3 2,-0.2 -0.523 36.7-101.8 -84.5 152.0 40.4 16.7 -3.5 69 71 A Y >> - 0 0 44 -19,-2.5 3,-1.5 -2,-0.2 4,-1.0 -0.568 38.9-115.9 -65.9 140.0 43.0 13.9 -3.7 70 72 A E G >4 S+ 0 0 84 1,-0.3 3,-0.6 -2,-0.2 -1,-0.1 0.824 110.4 58.0 -50.6 -44.9 45.0 14.5 -7.0 71 73 A K G 34 S+ 0 0 97 1,-0.2 -1,-0.3 -45,-0.1 -49,-0.1 0.734 105.1 50.3 -67.9 -21.2 43.9 11.2 -8.6 72 74 A F G <4 S- 0 0 5 -3,-1.5 -45,-2.3 1,-0.4 -44,-0.4 0.757 118.2-110.8 -81.9 -26.2 40.1 12.1 -8.4 73 75 A G << - 0 0 14 -4,-1.0 -1,-0.4 -3,-0.6 2,-0.2 -0.906 42.5 -50.9 131.1-159.3 40.8 15.5 -9.9 74 76 A T > - 0 0 82 -2,-0.3 4,-1.2 -3,-0.1 3,-0.4 -0.446 51.9 -96.4-105.4 179.6 40.6 19.1 -8.6 75 77 A N H > S+ 0 0 28 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.890 122.9 63.0 -62.7 -37.0 38.1 21.2 -6.7 76 78 A E H > S+ 0 0 68 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.830 103.7 50.1 -55.9 -31.7 36.9 22.6 -10.0 77 79 A D H > S+ 0 0 29 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.847 110.1 49.5 -73.2 -35.8 35.9 19.0 -10.9 78 80 A M H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.944 109.9 48.3 -68.6 -50.1 34.0 18.6 -7.6 79 81 A F H X S+ 0 0 74 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.842 113.0 51.3 -57.9 -35.5 32.1 21.8 -7.9 80 82 A Q H X S+ 0 0 70 -4,-1.2 4,-3.0 -5,-0.3 -1,-0.2 0.906 106.7 52.2 -67.9 -40.8 31.2 20.7 -11.5 81 83 A L H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.945 109.9 51.0 -60.0 -42.8 30.1 17.3 -10.2 82 84 A I H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.937 112.9 43.6 -59.7 -50.5 27.8 19.2 -7.7 83 85 A D H X S+ 0 0 105 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.910 112.9 52.2 -61.3 -41.7 26.3 21.4 -10.5 84 86 A E H X S+ 0 0 35 -4,-3.0 4,-0.9 1,-0.2 -2,-0.2 0.853 110.4 49.0 -64.9 -34.8 25.9 18.4 -12.9 85 87 A V H <>S+ 0 0 0 -4,-2.4 5,-2.6 -5,-0.2 3,-0.4 0.911 113.4 45.5 -65.7 -47.6 24.0 16.5 -10.2 86 88 A H H ><5S+ 0 0 70 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.835 105.6 62.1 -66.4 -32.0 21.7 19.4 -9.4 87 89 A K H 3<5S+ 0 0 154 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.844 104.7 47.7 -60.7 -36.3 21.2 20.0 -13.1 88 90 A R T 3<5S- 0 0 38 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.247 122.5-106.0 -92.7 14.0 19.6 16.5 -13.3 89 91 A G T < 5S+ 0 0 63 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.765 80.0 129.0 71.3 25.5 17.4 17.1 -10.2 90 92 A M < - 0 0 5 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.3 -0.596 51.5-131.5-108.9 170.5 19.6 14.9 -8.1 91 93 A K E -c 44 0A 51 -48,-1.7 -46,-2.9 -2,-0.2 2,-0.5 -0.921 10.9-143.0-120.8 152.6 21.2 15.4 -4.7 92 94 A I E -c 45 0A 1 -2,-0.3 100,-2.2 98,-0.3 101,-0.6 -0.962 9.7-167.8-123.0 126.9 24.7 14.7 -3.6 93 95 A V E -cd 46 193A 1 -48,-3.6 -46,-2.4 -2,-0.5 101,-0.2 -0.938 11.0-155.6-113.9 121.9 25.7 13.3 -0.2 94 96 A M E -cd 47 194A 2 99,-2.1 101,-2.4 -2,-0.5 2,-0.6 -0.639 24.4-106.3 -95.2 161.8 29.4 13.4 0.8 95 97 A D E - d 0 195A 0 -48,-0.8 2,-0.7 -2,-0.2 101,-0.2 -0.795 27.2-154.7 -92.7 115.7 31.1 11.1 3.3 96 98 A L E - d 0 196A 3 99,-2.6 101,-2.3 -2,-0.6 2,-0.6 -0.851 13.2-177.7 -93.6 114.1 31.9 13.0 6.6 97 99 A V + 0 0 1 -2,-0.7 -35,-0.2 99,-0.2 101,-0.1 -0.850 26.7 137.2-117.7 88.6 34.9 11.2 8.2 98 100 A V + 0 0 2 -2,-0.6 -1,-0.1 99,-0.4 3,-0.1 0.257 46.1 84.7-129.2 10.5 35.5 13.0 11.5 99 101 A N S S+ 0 0 0 98,-0.3 69,-2.3 1,-0.2 2,-0.3 0.776 111.2 0.1 -69.4 -33.1 36.1 10.2 14.1 100 102 A H B -I 167 0C 1 67,-0.3 -38,-0.3 -40,-0.1 2,-0.3 -0.959 63.4-149.6-149.1 162.7 39.7 10.3 12.8 101 103 A T - 0 0 0 65,-2.0 -38,-0.2 -2,-0.3 2,-0.2 -0.777 40.5 -83.2-121.8 174.8 42.0 12.0 10.4 102 104 A S > - 0 0 0 -40,-2.7 3,-2.1 -2,-0.3 6,-0.3 -0.507 34.5-123.4 -69.6 146.2 45.2 10.8 8.6 103 105 A D T 3 S+ 0 0 26 61,-1.4 -1,-0.1 1,-0.3 62,-0.1 0.643 114.4 63.8 -67.3 -12.0 48.3 11.0 10.6 104 106 A E T 3 S+ 0 0 113 60,-0.3 -1,-0.3 4,-0.1 -41,-0.1 0.360 74.9 118.6 -92.1 7.3 49.5 13.1 7.6 105 107 A H S <> S- 0 0 13 -3,-2.1 4,-2.1 -43,-0.2 3,-0.4 -0.433 77.5-120.2 -63.1 145.4 46.9 15.7 8.3 106 108 A A H > S+ 0 0 67 -43,-0.7 4,-1.5 1,-0.2 5,-0.2 0.887 113.1 56.8 -52.9 -42.3 48.5 19.1 9.2 107 109 A W H > S+ 0 0 25 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.876 109.9 42.4 -56.0 -45.3 46.8 19.0 12.6 108 110 A F H > S+ 0 0 0 -3,-0.4 4,-2.4 -6,-0.3 -1,-0.2 0.807 106.5 61.6 -74.6 -34.3 48.4 15.7 13.6 109 111 A A H < S+ 0 0 45 -4,-2.1 4,-0.3 2,-0.2 -1,-0.2 0.857 114.4 36.2 -59.7 -35.3 51.8 16.6 12.2 110 112 A E H >X S+ 0 0 62 -4,-1.5 3,-2.3 -5,-0.2 4,-0.6 0.938 113.0 58.1 -78.3 -52.6 51.9 19.5 14.7 111 113 A S H 3< S+ 0 0 0 -4,-2.6 3,-0.3 1,-0.3 6,-0.2 0.820 104.4 52.0 -44.7 -40.3 50.1 17.5 17.5 112 114 A R T 3< S+ 0 0 78 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.1 0.679 93.0 78.2 -73.9 -13.6 52.8 14.8 17.4 113 115 A K T <4 S- 0 0 126 -3,-2.3 2,-0.3 -4,-0.3 -1,-0.2 0.887 108.0 -27.5 -68.8 -47.3 55.7 17.4 17.8 114 116 A S >< - 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0 0 75 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.324 33.5-111.6 -61.6 158.0 44.5 -21.8 9.8 402 406 A E H > S+ 0 0 97 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.910 118.0 52.9 -58.9 -43.7 45.5 -20.2 6.5 403 407 A K H > S+ 0 0 154 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.916 111.2 46.9 -58.9 -44.2 43.0 -22.2 4.5 404 408 A E H > S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 110.1 52.8 -67.9 -36.4 40.2 -21.1 6.9 405 409 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.907 109.0 49.9 -66.7 -39.2 41.3 -17.4 6.7 406 410 A V H X S+ 0 0 40 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.932 108.3 52.0 -65.0 -46.0 41.3 -17.5 2.9 407 411 A K H X S+ 0 0 117 -4,-2.1 4,-0.8 1,-0.2 -1,-0.2 0.909 111.2 49.7 -52.8 -45.7 37.7 -19.0 2.8 408 412 A A H >X S+ 0 0 1 -4,-2.0 4,-2.6 1,-0.2 3,-0.9 0.919 110.2 47.2 -64.9 -43.8 36.6 -16.2 5.0 409 413 A V H 3X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.863 106.4 59.6 -67.4 -33.3 38.1 -13.4 3.0 410 414 A M H 3< S+ 0 0 82 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.692 115.3 36.3 -68.3 -18.2 36.6 -14.9 -0.2 411 415 A I H << S+ 0 0 53 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.828 134.8 16.6 -91.9 -46.5 33.2 -14.5 1.4 412 416 A K H < S+ 0 0 7 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.421 78.6 133.3-120.4 -2.2 33.5 -11.2 3.3 413 417 A G >< - 0 0 0 -4,-2.5 3,-1.7 -5,-0.3 4,-0.2 -0.276 55.7-133.9 -56.3 132.2 36.5 -9.2 2.1 414 418 A R G > S+ 0 0 14 1,-0.3 3,-2.1 2,-0.2 -85,-0.2 0.795 100.1 73.4 -57.1 -27.6 35.7 -5.6 1.5 415 419 A D G >> S+ 0 0 0 1,-0.3 3,-2.0 2,-0.2 4,-0.8 0.751 76.7 76.6 -64.6 -20.1 37.6 -5.8 -1.8 416 420 A H G <4 S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.725 100.0 45.4 -57.6 -17.5 34.7 -7.8 -3.3 417 421 A A G <4 S+ 0 0 1 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.412 108.8 56.4-103.4 -0.3 33.0 -4.4 -3.5 418 422 A R T <4 + 0 0 1 -3,-2.0 -2,-0.2 -4,-0.2 -1,-0.1 0.406 68.1 112.3-118.4 -3.7 35.9 -2.5 -4.9 419 423 A T S < S- 0 0 0 -4,-0.8 21,-0.2 1,-0.1 3,-0.1 -0.529 87.7 -77.1 -66.6 142.3 36.8 -4.3 -8.1 420 424 A P - 0 0 0 0, 0.0 21,-0.3 0, 0.0 -404,-0.2 -0.011 50.0 -95.8 -53.0 148.4 35.9 -1.8 -10.9 421 425 A M - 0 0 0 -406,-3.2 2,-0.8 -3,-0.1 -55,-0.0 -0.312 39.8-126.2 -60.0 135.9 32.3 -1.3 -12.0 422 426 A Q + 0 0 0 1,-0.2 27,-1.9 -3,-0.1 8,-0.1 -0.808 38.4 164.5-101.8 104.0 31.6 -3.5 -15.1 423 427 A W - 0 0 14 6,-2.3 27,-2.3 -2,-0.8 2,-0.2 0.850 62.5 -16.2 -94.1 -38.6 30.3 -1.3 -18.0 424 428 A D S S- 0 0 50 5,-1.7 23,-0.1 25,-0.2 -1,-0.1 -0.767 71.9 -91.5-148.7-164.4 30.6 -3.6 -21.0 425 429 A A S S+ 0 0 49 -2,-0.2 3,-0.1 23,-0.1 20,-0.1 0.286 89.0 99.7-101.4 6.6 32.4 -6.8 -22.2 426 430 A G S > S- 0 0 34 1,-0.2 3,-1.8 2,-0.1 -2,-0.1 0.059 89.4 -35.6 -78.9-165.3 35.5 -5.1 -23.6 427 431 A K G > S- 0 0 158 1,-0.3 3,-1.8 2,-0.2 5,-0.4 -0.351 133.4 -3.0 -62.2 127.4 38.9 -4.6 -22.0 428 432 A H G > S- 0 0 39 1,-0.3 3,-2.7 2,-0.2 4,-0.4 0.825 122.6 -75.5 58.6 35.7 38.6 -4.0 -18.2 429 433 A A G < S- 0 0 0 -3,-1.8 -6,-2.3 1,-0.3 -5,-1.7 0.730 83.1 -68.2 44.2 30.1 34.9 -4.2 -18.7 430 434 A G G < S+ 0 0 20 -3,-1.8 -1,-0.3 2,-0.3 -2,-0.2 0.631 110.2 118.7 72.6 14.9 35.1 -0.7 -20.1 431 435 A F S < S+ 0 0 0 -3,-2.7 -413,-1.9 1,-0.3 2,-0.3 0.863 81.0 7.8 -75.2 -38.6 36.1 0.8 -16.7 432 436 A T - 0 0 9 -5,-0.4 -1,-0.3 -4,-0.4 -2,-0.3 -1.000 44.6-150.6-148.5 146.6 39.4 2.0 -18.1 433 437 A A S S+ 0 0 99 -2,-0.3 -1,-0.1 -415,-0.3 -5,-0.1 0.433 96.0 45.4 -88.0 -4.8 41.5 2.5 -21.2 434 438 A G S S- 0 0 26 -416,-0.1 -2,-0.1 -6,-0.1 -412,-0.1 0.128 115.2 -55.2-102.8-135.2 44.7 2.1 -19.0 435 439 A D - 0 0 127 -414,-0.1 -2,-0.1 -2,-0.1 -1,-0.0 -0.965 57.2-121.7-117.3 116.0 45.4 -0.5 -16.3 436 440 A P - 0 0 11 0, 0.0 -412,-0.2 0, 0.0 -413,-0.1 -0.158 16.5-121.3 -60.8 152.5 42.9 -0.6 -13.5 437 441 A W S S+ 0 0 54 -414,-1.9 -413,-0.1 -423,-0.3 -422,-0.1 0.794 103.6 13.7 -63.4 -29.8 44.1 0.1 -9.9 438 442 A I S S- 0 0 5 -415,-0.2 -1,-0.1 -20,-0.1 -57,-0.1 -0.974 103.8 -91.0-139.6 147.6 42.8 -3.5 -9.0 439 443 A P - 0 0 57 0, 0.0 2,-0.2 0, 0.0 3,-0.1 -0.277 40.8-109.0 -66.4 148.3 41.9 -6.1 -11.5 440 444 A V - 0 0 20 -21,-0.2 -11,-0.1 1,-0.1 -12,-0.1 -0.473 45.6 -88.4 -69.5 142.3 38.3 -6.4 -12.8 441 445 A N > - 0 0 2 -21,-0.3 3,-1.8 -2,-0.2 -1,-0.1 -0.249 36.9-124.3 -49.9 134.8 36.4 -9.4 -11.6 442 446 A S T 3 S+ 0 0 65 1,-0.3 3,-0.4 2,-0.1 -1,-0.2 0.636 105.4 62.1 -63.7 -15.4 37.0 -12.3 -14.1 443 447 A R T >> + 0 0 48 1,-0.2 3,-1.9 2,-0.1 4,-0.7 0.429 65.5 114.2 -92.4 7.4 33.3 -12.7 -14.8 444 448 A Y G X4 + 0 0 46 -3,-1.8 3,-0.5 1,-0.3 -1,-0.2 0.703 61.9 70.6 -52.4 -27.7 32.7 -9.3 -16.3 445 449 A Q G 34 S+ 0 0 117 -3,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.820 109.6 32.6 -63.1 -28.6 31.9 -10.6 -19.8 446 450 A D G <4 S+ 0 0 121 -3,-1.9 2,-0.4 1,-0.2 -1,-0.2 0.423 119.9 55.2-104.0 -3.5 28.6 -12.0 -18.7 447 451 A I S << S+ 0 0 1 -4,-0.7 2,-0.3 -3,-0.5 -1,-0.2 -0.843 76.5 110.6-135.8 96.3 27.8 -9.4 -16.1 448 452 A N S > S- 0 0 3 -2,-0.4 4,-2.0 -3,-0.1 -25,-0.3 -0.986 70.5-101.5-162.5 165.4 27.9 -5.7 -17.2 449 453 A V H > S+ 0 0 12 -27,-1.9 4,-3.1 -2,-0.3 5,-0.2 0.883 114.8 53.9 -58.5 -45.6 25.8 -2.6 -17.9 450 454 A K H > S+ 0 0 129 -27,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.928 112.9 41.6 -59.5 -48.5 25.7 -2.9 -21.6 451 455 A E H > S+ 0 0 41 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.807 115.0 53.7 -68.3 -32.9 24.3 -6.5 -21.5 452 456 A S H < S+ 0 0 2 -4,-2.0 3,-0.3 2,-0.2 6,-0.3 0.923 106.1 50.0 -64.7 -48.1 22.0 -5.6 -18.7 453 457 A L H < S+ 0 0 80 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.693 113.4 49.5 -66.5 -16.5 20.4 -2.6 -20.6 454 458 A E H < S+ 0 0 155 -4,-0.8 2,-0.7 -5,-0.2 -1,-0.2 0.738 98.1 73.4 -87.8 -31.3 19.9 -5.0 -23.6 455 459 A D >< - 0 0 43 -4,-1.3 3,-1.8 -3,-0.3 6,-0.3 -0.792 63.0-161.2 -93.0 113.2 18.2 -7.8 -21.6 456 460 A Q T 3 S+ 0 0 176 -2,-0.7 -1,-0.1 1,-0.3 -4,-0.0 0.777 94.9 57.5 -64.0 -22.0 14.6 -6.9 -20.6 457 461 A D T 3 S+ 0 0 75 4,-0.1 -1,-0.3 -3,-0.1 -5,-0.0 0.079 86.6 131.4 -89.8 16.8 14.9 -9.7 -17.9 458 462 A S S <> S- 0 0 4 -3,-1.8 4,-1.5 -6,-0.3 5,-0.1 -0.301 70.4-124.2 -77.0 158.4 17.9 -8.0 -16.4 459 463 A I H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.902 111.7 63.0 -64.1 -38.3 18.5 -7.2 -12.7 460 464 A F H > S+ 0 0 1 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.936 104.5 43.5 -53.9 -51.1 19.0 -3.6 -13.8 461 465 A F H > S+ 0 0 60 -6,-0.3 4,-2.3 -9,-0.3 -1,-0.2 0.844 110.6 57.0 -66.2 -31.7 15.4 -3.3 -15.1 462 466 A Y H X S+ 0 0 15 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.938 110.2 43.6 -63.0 -43.9 14.1 -5.1 -12.0 463 467 A Y H X S+ 0 0 4 -4,-2.6 4,-2.4 -95,-0.3 -2,-0.2 0.924 112.3 53.6 -62.8 -46.1 15.8 -2.4 -9.8 464 468 A Q H X S+ 0 0 44 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.872 110.4 47.2 -53.9 -40.0 14.5 0.3 -12.1 465 469 A K H X S+ 0 0 77 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.876 108.7 54.2 -73.7 -37.6 11.0 -1.0 -11.7 466 470 A L H X S+ 0 0 0 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.895 111.2 46.6 -64.3 -37.8 11.4 -1.3 -7.9 467 471 A I H X S+ 0 0 2 -4,-2.4 4,-1.5 -427,-0.2 -2,-0.2 0.899 111.0 51.2 -69.8 -43.2 12.3 2.3 -7.8 468 472 A Q H X S+ 0 0 99 -4,-2.2 4,-1.1 1,-0.2 3,-0.2 0.907 108.4 52.1 -55.7 -45.7 9.5 3.3 -10.1 469 473 A L H X S+ 0 0 5 -4,-2.6 4,-3.0 1,-0.2 7,-0.2 0.845 104.8 56.5 -62.7 -34.9 7.0 1.5 -7.9 470 474 A R H < S+ 0 0 2 -4,-1.4 7,-0.2 1,-0.2 -1,-0.2 0.871 109.0 45.7 -66.9 -37.7 8.2 3.3 -4.8 471 475 A K H < S+ 0 0 118 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.695 119.1 43.2 -73.3 -20.7 7.5 6.7 -6.4 472 476 A Q H < S+ 0 0 130 -4,-1.1 2,-0.7 1,-0.2 -2,-0.2 0.824 111.1 51.1 -95.0 -37.8 4.1 5.5 -7.6 473 477 A Y >X - 0 0 32 -4,-3.0 3,-2.3 1,-0.1 4,-0.5 -0.847 61.5-166.7-109.2 97.4 2.8 3.6 -4.5 474 478 A K H >> S+ 0 0 51 -2,-0.7 4,-2.8 1,-0.3 3,-0.9 0.755 83.3 75.4 -55.6 -25.1 3.0 5.7 -1.4 475 479 A I H 3> S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.825 87.8 60.3 -53.2 -33.9 2.3 2.5 0.7 476 480 A M H <4 S+ 0 0 0 -3,-2.3 -1,-0.2 -7,-0.2 -117,-0.2 0.863 115.3 32.9 -64.5 -34.2 5.9 1.5 -0.1 477 481 A I H << S+ 0 0 4 -3,-0.9 -118,-0.2 -4,-0.5 -2,-0.2 0.886 133.5 24.3 -86.2 -45.0 7.2 4.6 1.7 478 482 A Y H < S+ 0 0 61 -4,-2.8 -3,-0.2 -120,-0.1 -2,-0.2 0.518 90.5 111.2-109.4 -3.5 4.6 5.2 4.5 479 483 A G < - 0 0 0 -4,-1.8 19,-0.2 -5,-0.4 2,-0.1 -0.206 65.0-117.6 -64.9 160.1 3.0 1.8 5.1 480 484 A D - 0 0 51 17,-2.2 17,-0.4 -123,-0.0 2,-0.3 -0.168 29.7-119.4 -82.4-174.1 3.5 -0.1 8.4 481 485 A Y + 0 0 7 15,-0.2 2,-0.3 -170,-0.1 15,-0.2 -0.991 26.6 175.2-137.4 145.4 5.2 -3.5 8.5 482 486 A Q E -Q 495 0J 75 13,-1.5 13,-2.6 -2,-0.3 2,-0.1 -0.911 24.6-134.7-151.5 116.8 4.2 -7.0 9.7 483 487 A L E -Q 494 0J 34 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.455 24.6-163.3 -69.0 140.3 6.2 -10.3 9.4 484 488 A L E +Q 493 0J 9 9,-2.4 9,-0.7 1,-0.2 4,-0.1 -0.875 65.1 7.7-121.5 158.5 4.2 -13.3 8.2 485 489 A Q S > S+ 0 0 55 -2,-0.3 3,-1.6 1,-0.1 -1,-0.2 0.888 76.6 179.1 40.6 52.9 4.9 -17.1 8.3 486 490 A E T 3 + 0 0 104 1,-0.3 -1,-0.1 -3,-0.2 -181,-0.1 0.764 68.8 52.8 -63.9 -27.0 7.9 -16.1 10.5 487 491 A N T 3 S+ 0 0 121 2,-0.0 -1,-0.3 3,-0.0 -186,-0.1 0.589 75.8 121.5 -86.9 -7.2 9.1 -19.7 11.2 488 492 A D < - 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0 0 8 -5,-0.4 -2,-0.3 -4,-0.4 -1,-0.3 -0.999 45.4-152.1-146.3 145.7 22.2 19.7 76.8 991 437 B A S S+ 0 0 81 -415,-0.4 -1,-0.1 -2,-0.3 -414,-0.1 0.612 94.9 44.9 -84.0 -15.1 20.0 20.7 79.8 992 438 B G S S- 0 0 21 -416,-0.1 -412,-0.2 1,-0.1 -2,-0.1 0.348 115.5 -52.5 -97.5-132.1 16.9 19.8 77.8 993 439 B D - 0 0 125 -414,-0.2 -2,-0.1 4,-0.0 -1,-0.1 -0.963 57.1-120.0-119.8 117.9 16.3 16.7 75.6 994 440 B P - 0 0 16 0, 0.0 -412,-0.2 0, 0.0 -413,-0.1 -0.127 15.6-124.2 -62.3 150.8 18.9 15.9 73.0 995 441 B W S S+ 0 0 51 -414,-1.9 -413,-0.1 -423,-0.3 -422,-0.1 0.769 101.8 13.2 -65.3 -25.4 17.8 15.7 69.3 996 442 B I S S- 0 0 4 -415,-0.2 -1,-0.1 -20,-0.1 -57,-0.1 -0.976 104.6 -83.8-146.2 149.7 19.1 12.2 69.3 997 443 B P - 0 0 45 0, 0.0 2,-0.2 0, 0.0 -63,-0.1 -0.243 40.4-114.3 -67.1 148.0 20.1 10.0 72.2 998 444 B V - 0 0 20 -21,-0.2 -11,-0.1 1,-0.1 -19,-0.1 -0.483 45.6 -90.4 -70.5 139.0 23.5 10.3 73.8 999 445 B N > - 0 0 1 -21,-0.3 3,-1.8 -2,-0.2 -1,-0.1 -0.285 35.6-125.3 -51.5 134.0 25.7 7.2 73.4 1000 446 B S T 3 S+ 0 0 63 1,-0.3 3,-0.4 2,-0.1 -1,-0.2 0.639 105.7 60.6 -65.7 -15.7 25.0 4.9 76.4 1001 447 B R T >> + 0 0 51 1,-0.2 3,-2.0 2,-0.1 4,-0.7 0.373 67.0 114.3 -90.1 5.7 28.6 4.7 77.3 1002 448 B Y G X4 + 0 0 47 -3,-1.8 3,-0.5 1,-0.3 -1,-0.2 0.733 63.4 69.1 -54.6 -26.8 29.1 8.5 77.9 1003 449 B Q G 34 S+ 0 0 132 -3,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.800 110.3 33.2 -61.7 -28.2 29.7 8.1 81.7 1004 450 B D G <4 S+ 0 0 70 -3,-2.0 2,-0.4 1,-0.2 -1,-0.2 0.441 119.8 53.9-105.3 -5.1 33.2 6.4 81.0 1005 451 B I S << S+ 0 0 2 -4,-0.7 2,-0.3 -3,-0.5 -1,-0.2 -0.866 76.9 111.7-137.2 98.4 34.0 8.4 77.8 1006 452 B N S > S- 0 0 4 -2,-0.4 4,-2.0 -3,-0.1 -25,-0.3 -0.986 71.2-100.5-163.6 165.8 33.9 12.2 78.0 1007 453 B V H > S+ 0 0 10 -27,-1.9 4,-3.1 -2,-0.3 5,-0.2 0.898 115.0 53.7 -59.5 -44.7 36.0 15.4 78.0 1008 454 B K H > S+ 0 0 113 -27,-2.4 4,-0.8 1,-0.2 -1,-0.2 0.927 112.9 41.6 -60.1 -49.3 36.0 15.9 81.8 1009 455 B E H > S+ 0 0 45 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.809 115.7 53.6 -66.5 -32.7 37.4 12.4 82.5 1010 456 B S H >< S+ 0 0 2 -4,-2.0 3,-0.5 2,-0.2 6,-0.3 0.919 106.6 49.1 -64.9 -49.0 39.8 12.8 79.5 1011 457 B L H 3< S+ 0 0 69 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.662 113.6 49.3 -68.2 -14.9 41.2 16.2 80.8 1012 458 B E H 3< S+ 0 0 136 -4,-0.8 2,-0.6 -5,-0.2 -1,-0.2 0.636 98.8 74.6 -95.1 -20.3 41.8 14.5 84.2 1013 459 B D X< - 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