==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-MAR-11 3R31 . COMPND 2 MOLECULE: BETAINE ALDEHYDE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR R.AGARWAL,S.C.ALMO,S.SWAMINATHAN,NEW YORK STRUCTURAL GENOMIC . 964 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33941.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 679 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 114 11.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 8.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 3 0.3 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 . 59 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 308 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 0.8 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 3 0 2 2 0 2 3 1 4 2 4 0 0 4 2 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 6 10 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 . 6 3 6 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 0 2 0 2 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 8 A P 0 0 179 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 63.0 36.5 96.3 26.9 2 9 A L > - 0 0 62 1,-0.1 3,-1.0 2,-0.1 34,-0.2 -0.112 360.0-115.8 -62.9 149.9 36.1 92.6 27.8 3 10 A K T 3 S+ 0 0 107 32,-0.5 34,-0.1 1,-0.2 33,-0.1 0.830 105.1 12.9 -52.4 -42.5 38.7 90.0 26.7 4 11 A A T 3 S+ 0 0 19 32,-2.4 -1,-0.2 23,-0.1 32,-0.1 -0.054 78.1 158.3-133.5 38.3 36.5 87.9 24.3 5 12 A Q < - 0 0 81 -3,-1.0 32,-0.1 32,-0.1 2,-0.1 -0.428 32.9-143.0 -63.0 117.3 33.4 89.9 23.8 6 13 A P - 0 0 10 0, 0.0 32,-0.1 0, 0.0 3,-0.1 -0.398 26.2-105.2 -75.5 169.3 31.8 88.7 20.5 7 14 A K S S- 0 0 154 1,-0.1 2,-0.3 -2,-0.1 -2,-0.1 0.846 97.6 -16.1 -61.6 -34.5 30.2 91.2 18.2 8 15 A A S S- 0 0 6 9,-0.1 10,-0.2 1,-0.1 -1,-0.1 -0.960 71.4-102.5-158.5 174.4 26.7 90.0 19.4 9 16 A S S S+ 0 0 0 -2,-0.3 2,-0.2 8,-0.1 9,-0.2 0.813 98.9 36.1 -72.2 -32.1 25.3 87.0 21.2 10 17 A H E -A 17 0A 0 7,-2.0 7,-2.4 196,-0.1 2,-0.4 -0.733 61.8-148.2-122.9 164.0 23.9 85.2 18.1 11 18 A F E +AB 16 205A 6 194,-2.6 194,-2.8 5,-0.3 2,-0.4 -0.941 31.4 159.3-138.6 115.7 24.8 84.7 14.5 12 19 A I E > +A 15 0A 2 3,-2.1 3,-1.6 -2,-0.4 192,-0.1 -0.994 58.0 0.4-140.7 138.4 21.9 84.4 12.2 13 20 A D T 3 S- 0 0 43 -2,-0.4 187,-0.2 1,-0.3 -1,-0.1 0.833 130.9 -45.4 51.5 41.6 21.6 84.8 8.4 14 21 A G T 3 S+ 0 0 21 189,-0.2 2,-0.3 185,-0.2 -1,-0.3 0.382 122.9 58.1 90.9 -3.4 25.2 85.7 7.7 15 22 A D E < S-A 12 0A 86 -3,-1.6 -3,-2.1 179,-0.0 2,-0.2 -0.965 87.8 -78.3-150.5 170.7 25.9 88.2 10.5 16 23 A Y E -A 11 0A 27 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.3 -0.455 45.2-169.7 -69.2 138.6 26.0 88.8 14.3 17 24 A V E -A 10 0A 19 -7,-2.4 -7,-2.0 -2,-0.2 2,-0.3 -0.997 4.4-160.2-137.9 133.7 22.5 89.5 15.8 18 25 A E + 0 0 75 -2,-0.4 2,-0.2 -10,-0.2 -10,-0.0 -0.878 17.8 179.1-113.3 145.0 21.6 90.8 19.3 19 26 A D > - 0 0 39 -2,-0.3 3,-1.9 21,-0.1 27,-0.0 -0.788 8.4-173.5-131.1 99.7 18.5 90.7 21.5 20 27 A N T 3 S+ 0 0 120 1,-0.3 21,-0.1 -2,-0.2 19,-0.0 0.371 77.7 73.4 -77.6 13.5 19.4 92.4 24.8 21 28 A T T 3 S+ 0 0 114 2,-0.1 -1,-0.3 20,-0.1 2,-0.1 0.519 78.4 99.3-100.0 -15.6 16.0 91.5 26.3 22 29 A G S < S- 0 0 5 -3,-1.9 21,-0.1 1,-0.2 20,-0.1 -0.413 97.3 -74.4 -70.7 150.5 17.2 87.8 26.6 23 30 A T - 0 0 70 19,-0.2 18,-2.8 17,-0.2 -1,-0.2 -0.198 55.0-130.8 -44.8 116.5 18.4 86.4 29.9 24 31 A P E +H 40 0B 78 0, 0.0 2,-0.3 0, 0.0 16,-0.2 -0.479 35.8 163.7 -72.7 145.6 21.9 87.9 30.4 25 32 A F E -H 39 0B 32 14,-2.1 14,-3.1 -2,-0.1 2,-0.4 -0.955 24.2-132.0-155.5 164.0 24.7 85.6 31.4 26 33 A E E -H 38 0B 86 -2,-0.3 2,-0.6 12,-0.2 12,-0.2 -0.903 11.2-128.8-123.9 148.0 28.5 85.8 31.4 27 34 A S E -H 37 0B 2 10,-2.1 9,-2.6 -2,-0.4 10,-1.1 -0.887 34.1-161.3 -89.2 122.3 31.4 83.8 30.1 28 35 A I E -H 35 0B 79 -2,-0.6 7,-0.2 7,-0.2 6,-0.1 -0.923 18.8-133.8-112.8 126.8 33.8 83.4 33.1 29 36 A F > - 0 0 1 5,-3.1 4,-2.0 -2,-0.4 5,-0.5 -0.674 19.4-149.6 -76.6 106.2 37.6 82.4 32.9 30 37 A P T >4 S+ 0 0 19 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 0.883 89.6 54.0 -45.5 -54.4 37.9 79.8 35.7 31 38 A A T 34 S+ 0 0 6 1,-0.3 332,-0.2 295,-0.1 331,-0.1 0.914 127.5 18.3 -46.8 -54.4 41.6 80.6 36.6 32 39 A T T 34 S- 0 0 70 -3,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.453 90.7-131.3-101.3 1.7 41.0 84.3 37.1 33 40 A G << + 0 0 47 -4,-2.0 -2,-0.1 -3,-0.7 -1,-0.0 0.507 56.6 155.8 51.6 0.0 37.2 84.4 37.6 34 41 A E - 0 0 80 -5,-0.5 -5,-3.1 -6,-0.1 2,-0.7 -0.298 48.2-123.2 -53.9 134.1 37.6 87.3 35.0 35 42 A M E +H 28 0B 52 -7,-0.2 -32,-0.5 1,-0.1 -7,-0.2 -0.714 32.9 175.3 -78.2 115.1 34.4 88.0 33.0 36 43 A I E + 0 0 0 -9,-2.6 -32,-2.4 -2,-0.7 2,-0.3 0.645 61.2 11.4 -97.5 -17.1 35.4 87.6 29.3 37 44 A A E -H 27 0B 0 -10,-1.1 -10,-2.1 -34,-0.1 2,-0.4 -0.983 55.4-145.1-158.4 148.7 32.0 88.1 27.6 38 45 A K E +H 26 0B 105 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.987 32.5 173.3-116.3 130.0 28.4 89.3 28.3 39 46 A L E -H 25 0B 1 -14,-3.1 -14,-2.1 -2,-0.4 2,-0.4 -0.791 26.4-134.3-131.7 163.8 25.7 87.5 26.4 40 47 A H E -H 24 0B 30 -2,-0.3 167,-0.4 -16,-0.2 -17,-0.2 -0.999 22.7-124.8-119.7 135.4 22.0 87.1 26.1 41 48 A A - 0 0 0 -18,-2.8 167,-0.3 -2,-0.4 5,-0.1 -0.299 48.8 -86.0 -61.5 148.2 20.0 83.9 25.8 42 49 A A - 0 0 6 165,-2.3 -19,-0.2 -20,-0.1 -1,-0.1 -0.317 39.3-141.4 -52.1 140.0 17.8 83.8 22.7 43 50 A T > - 0 0 11 -21,-0.1 4,-2.6 -3,-0.1 3,-0.4 -0.546 34.6 -98.0 -86.6 165.5 14.3 85.3 23.0 44 51 A P H > S+ 0 0 86 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.918 128.5 54.0 -50.0 -41.7 11.4 83.6 21.4 45 52 A A H > S+ 0 0 68 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.878 107.8 50.8 -61.2 -34.7 11.8 86.1 18.4 46 53 A I H > S+ 0 0 7 -3,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.942 110.1 49.6 -67.9 -45.5 15.5 85.1 18.1 47 54 A V H X S+ 0 0 2 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.946 113.2 45.8 -54.0 -53.0 14.5 81.4 18.1 48 55 A E H X S+ 0 0 101 -4,-2.7 4,-2.3 1,-0.2 5,-0.2 0.878 113.4 50.6 -62.8 -38.3 11.8 82.0 15.3 49 56 A R H X S+ 0 0 124 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.918 109.4 48.8 -64.6 -47.9 14.2 84.1 13.3 50 57 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.932 116.1 43.9 -54.8 -47.4 17.1 81.5 13.4 51 58 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.892 114.5 48.7 -66.5 -42.6 14.7 78.6 12.3 52 59 A A H X S+ 0 0 44 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.885 111.9 49.1 -67.8 -38.6 13.0 80.8 9.6 53 60 A S H X S+ 0 0 2 -4,-2.3 4,-1.3 -5,-0.2 -1,-0.2 0.897 112.9 48.0 -68.9 -35.2 16.3 81.9 8.2 54 61 A A H X S+ 0 0 0 -4,-1.8 4,-1.8 -5,-0.2 -2,-0.2 0.933 111.8 49.6 -66.3 -46.9 17.5 78.2 8.2 55 62 A K H X S+ 0 0 105 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.876 110.7 49.9 -60.0 -46.6 14.3 77.0 6.5 56 63 A R H < S+ 0 0 162 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.788 113.9 45.2 -59.7 -40.7 14.5 79.7 3.8 57 64 A A H X S+ 0 0 12 -4,-1.3 4,-1.2 144,-0.2 3,-0.2 0.794 97.3 74.8 -71.7 -33.4 18.2 78.8 3.0 58 65 A Q H X S+ 0 0 15 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.776 83.0 58.9 -61.7 -41.0 18.0 75.1 2.9 59 66 A K H X S+ 0 0 122 -4,-0.6 4,-1.4 1,-0.2 -1,-0.2 0.938 107.3 46.6 -62.6 -47.3 16.3 74.3 -0.4 60 67 A E H > S+ 0 0 113 -4,-0.4 4,-0.7 1,-0.2 -1,-0.2 0.896 112.1 52.5 -58.2 -39.5 18.8 76.0 -2.6 61 68 A W H >< S+ 0 0 0 -4,-1.2 3,-1.1 1,-0.2 -2,-0.2 0.936 107.0 52.3 -61.7 -46.3 21.6 74.3 -0.6 62 69 A A H 3< S+ 0 0 25 -4,-2.4 -1,-0.2 109,-0.3 -2,-0.2 0.781 104.2 57.1 -61.5 -30.9 20.0 70.8 -1.1 63 70 A A H 3< S+ 0 0 89 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.632 89.1 92.9 -75.9 -16.0 19.8 71.3 -4.9 64 71 A M S << S- 0 0 63 -3,-1.1 -3,-0.0 -4,-0.7 3,-0.0 -0.344 89.3 -97.2 -70.6 158.6 23.6 71.9 -5.1 65 72 A S > - 0 0 61 1,-0.1 4,-2.0 -2,-0.0 5,-0.2 -0.350 28.7-115.7 -69.0 160.5 25.9 68.9 -5.9 66 73 A P H > S+ 0 0 39 0, 0.0 4,-2.9 0, 0.0 5,-0.1 0.920 117.4 54.8 -62.3 -38.8 27.6 67.1 -3.0 67 74 A M H > S+ 0 0 77 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.907 106.2 50.1 -62.0 -42.7 30.9 68.2 -4.3 68 75 A A H > S+ 0 0 28 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.915 114.9 43.0 -62.0 -44.7 29.9 71.8 -4.4 69 76 A R H >X S+ 0 0 11 -4,-2.0 4,-1.6 1,-0.2 3,-0.6 0.915 111.8 56.9 -64.0 -41.3 28.7 71.7 -0.8 70 77 A G H 3X S+ 0 0 0 -4,-2.9 4,-2.0 -5,-0.2 -2,-0.2 0.842 99.4 58.7 -59.8 -39.1 31.8 69.7 0.1 71 78 A R H 3X S+ 0 0 153 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.831 103.2 51.3 -62.1 -39.1 34.1 72.4 -1.2 72 79 A I H < S+ 0 0 82 -4,-2.2 3,-1.7 1,-0.2 4,-0.3 0.937 108.5 52.0 -64.8 -39.7 43.6 75.6 10.4 82 89 A E H 3< S+ 0 0 126 -4,-2.1 3,-0.3 1,-0.3 -2,-0.2 0.889 117.7 41.3 -60.3 -37.5 44.9 79.1 9.6 83 90 A R T 3X S+ 0 0 80 -4,-2.2 4,-2.4 1,-0.2 -1,-0.3 0.039 76.5 118.5 -99.5 19.5 43.2 80.2 12.7 84 91 A N H <> S+ 0 0 26 -3,-1.7 4,-2.4 1,-0.2 5,-0.2 0.879 73.6 53.9 -58.8 -38.7 44.1 77.4 15.0 85 92 A D H > S+ 0 0 107 -3,-0.3 4,-1.9 -4,-0.3 -1,-0.2 0.951 114.7 38.4 -62.0 -54.0 46.0 79.6 17.5 86 93 A A H > S+ 0 0 69 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.897 117.7 50.4 -61.8 -43.4 43.2 82.1 18.1 87 94 A L H X S+ 0 0 6 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.941 113.7 45.3 -64.2 -40.4 40.4 79.4 18.0 88 95 A S H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.854 112.2 50.7 -73.3 -32.8 42.3 77.3 20.5 89 96 A T H X S+ 0 0 53 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.872 110.1 50.1 -68.4 -38.6 43.1 80.2 22.8 90 97 A L H X S+ 0 0 16 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.931 109.8 51.9 -64.4 -43.8 39.5 81.2 22.7 91 98 A E H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 6,-0.4 0.853 109.0 49.4 -59.4 -41.6 38.5 77.6 23.6 92 99 A T H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.936 111.5 49.4 -65.0 -42.4 40.9 77.7 26.6 93 100 A L H < S+ 0 0 15 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.882 116.8 42.2 -61.0 -37.1 39.4 81.0 27.7 94 101 A D H < S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.1 -2,-0.2 0.742 128.0 26.3 -82.4 -30.8 35.9 79.6 27.4 95 102 A T H < S- 0 0 21 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.650 90.8-127.1-105.4 -24.1 36.5 76.1 28.9 96 103 A G < + 0 0 6 -4,-2.7 -4,-0.2 -5,-0.3 229,-0.1 0.529 61.4 143.2 81.8 3.7 39.4 76.5 31.3 97 104 A K - 0 0 59 -6,-0.4 -1,-0.3 -5,-0.2 -2,-0.2 -0.605 61.2 -89.9 -85.9 142.7 41.1 73.6 29.5 98 105 A P >> - 0 0 4 0, 0.0 4,-2.6 0, 0.0 3,-1.0 -0.127 26.6-134.7 -51.2 131.7 45.0 73.6 29.0 99 106 A I H 3> S+ 0 0 1 218,-3.2 4,-2.4 1,-0.2 5,-0.2 0.837 103.7 65.0 -54.1 -32.6 46.1 75.3 25.8 100 107 A Q H 34 S+ 0 0 65 219,-0.4 4,-0.3 222,-0.4 -1,-0.2 0.864 111.4 35.9 -67.4 -29.0 48.5 72.4 25.1 101 108 A E H X> S+ 0 0 23 -3,-1.0 4,-2.8 2,-0.1 3,-1.3 0.902 115.6 54.2 -78.2 -48.5 45.5 70.1 24.8 102 109 A T H 3X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.3 6,-0.5 0.854 100.8 60.3 -58.7 -36.2 43.2 72.6 23.1 103 110 A I H 3< S+ 0 0 29 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.1 0.657 120.8 23.2 -74.7 -18.8 45.7 73.4 20.3 104 111 A V H <4 S+ 0 0 102 -3,-1.3 -2,-0.2 -4,-0.3 -1,-0.2 0.679 128.8 39.5-114.6 -29.4 45.8 69.8 19.0 105 112 A A H < S+ 0 0 29 -4,-2.8 -3,-0.2 3,-0.1 -2,-0.2 0.563 110.5 40.0-101.6 -14.1 42.5 68.2 20.2 106 113 A D S X S+ 0 0 0 -4,-1.6 4,-1.7 -5,-0.3 3,-0.4 0.800 119.4 17.3-113.2 -82.4 39.7 70.6 19.9 107 114 A P H > S+ 0 0 2 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.847 123.7 59.7 -59.4 -34.8 39.2 73.0 17.0 108 115 A T H > S+ 0 0 35 -6,-0.5 4,-2.3 2,-0.2 -3,-0.1 0.913 106.2 47.2 -57.8 -42.8 41.7 70.8 14.9 109 116 A S H > S+ 0 0 15 -3,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.828 110.5 51.7 -68.8 -37.0 39.3 67.8 15.4 110 117 A G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 3,-0.4 0.951 109.7 49.5 -58.8 -51.7 36.4 70.0 14.4 111 118 A A H X S+ 0 0 0 -4,-3.3 4,-2.7 1,-0.2 -2,-0.2 0.873 105.1 59.8 -51.8 -43.4 38.3 71.0 11.3 112 119 A D H X S+ 0 0 57 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.886 104.5 49.2 -54.1 -43.2 39.0 67.3 10.6 113 120 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.4 5,-0.4 0.934 110.9 48.3 -68.3 -39.0 35.2 66.6 10.5 114 121 A F H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.945 116.0 45.2 -63.0 -42.2 34.6 69.5 8.0 115 122 A E H X S+ 0 0 94 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.926 114.3 47.3 -65.5 -48.7 37.4 68.3 5.9 116 123 A F H X S+ 0 0 40 -4,-3.0 4,-2.4 -5,-0.2 5,-0.2 0.951 116.3 42.6 -61.1 -50.7 36.5 64.6 6.0 117 124 A F H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.864 111.4 54.8 -68.4 -34.2 32.8 65.1 5.2 118 125 A G H < S+ 0 0 2 -4,-2.1 -1,-0.2 -5,-0.4 -2,-0.2 0.893 113.4 43.0 -64.7 -34.6 33.5 67.6 2.6 119 126 A G H < S+ 0 0 44 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.888 115.3 45.2 -82.8 -32.3 35.8 65.1 0.8 120 127 A I H >X S+ 0 0 42 -4,-2.4 4,-3.0 1,-0.2 3,-2.3 0.767 89.5 84.8 -84.8 -18.8 33.7 61.9 1.1 121 128 A A H 3X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.3 -1,-0.2 0.800 77.0 65.5 -54.2 -39.5 30.3 63.3 0.1 122 129 A P H 34 S+ 0 0 52 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.488 123.7 18.4 -65.0 -7.9 30.7 63.0 -3.8 123 130 A S H X4 S+ 0 0 84 -3,-2.3 3,-1.8 -57,-0.1 -2,-0.2 0.524 122.6 55.8-117.8 -50.8 30.7 59.2 -3.2 124 131 A A H 3< S+ 0 0 25 -4,-3.0 -3,-0.2 1,-0.3 -4,-0.1 0.693 101.5 58.9 -62.7 -21.0 29.2 58.5 0.2 125 132 A L T 3< S+ 0 0 16 -4,-2.0 16,-0.6 -5,-0.4 -1,-0.3 0.440 81.3 119.6 -85.9 2.9 25.9 60.4 -0.5 126 133 A N < - 0 0 102 -3,-1.8 2,-0.1 -5,-0.1 14,-0.1 -0.346 48.3-156.4 -65.5 144.3 25.2 58.0 -3.5 127 134 A G - 0 0 33 12,-0.2 2,-0.3 1,-0.1 13,-0.2 -0.161 25.1 -80.7 -97.7-154.1 22.0 56.0 -3.4 128 135 A D - 0 0 104 11,-0.2 11,-1.7 -2,-0.1 2,-0.5 -0.792 12.0-147.3-113.0 150.4 21.2 52.7 -5.3 129 136 A Y E -I 138 0C 147 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.986 27.0-164.8-102.3 124.5 20.1 51.6 -8.6 130 137 A I E -I 137 0C 20 7,-3.5 7,-1.9 -2,-0.5 2,-0.1 -0.902 8.2-147.4-119.1 105.7 18.0 48.5 -7.9 131 138 A P E -I 136 0C 91 0, 0.0 5,-0.2 0, 0.0 4,-0.1 -0.398 15.2-178.4 -69.4 138.6 17.2 46.2 -10.9 132 139 A L - 0 0 41 3,-1.9 3,-0.3 -2,-0.1 4,-0.2 0.285 54.3 -92.6-122.6 15.1 13.8 44.6 -10.6 133 140 A G S S- 0 0 85 2,-0.2 3,-0.1 1,-0.2 0, 0.0 0.725 109.0 -5.5 84.8 28.6 13.7 42.4 -13.8 134 141 A G S S+ 0 0 52 1,-1.2 -1,-0.2 348,-0.0 2,-0.1 -0.449 135.1 51.1 148.0 -67.2 11.9 44.9 -16.2 135 142 A D S S- 0 0 34 -3,-0.3 -3,-1.9 345,-0.1 -1,-1.2 -0.313 71.6-167.4 -77.3 173.8 11.1 47.8 -13.8 136 143 A F E -IJ 131 479C 49 343,-1.3 343,-3.4 -5,-0.2 2,-0.3 -0.957 8.3-149.3-153.7 163.9 13.8 49.3 -11.6 137 144 A A E -IJ 130 478C 0 -7,-1.9 -7,-3.5 -2,-0.3 2,-0.3 -0.914 3.2-159.8-128.3 159.1 14.1 51.7 -8.7 138 145 A Y E -IJ 129 477C 54 339,-2.3 339,-3.6 -2,-0.3 2,-0.4 -0.957 9.1-147.4-131.4 156.9 16.6 54.2 -7.5 139 146 A T E - J 0 476C 12 -11,-1.7 2,-0.4 -2,-0.3 337,-0.2 -0.958 7.6-158.8-123.3 145.0 17.0 55.6 -4.0 140 147 A K E - J 0 475C 84 335,-2.4 335,-3.1 -2,-0.4 2,-0.9 -0.954 18.6-131.0-123.5 139.8 18.3 59.1 -3.3 141 148 A R E - J 0 474C 48 -16,-0.6 333,-0.2 -2,-0.4 -14,-0.1 -0.825 37.4-174.6 -93.7 103.7 19.8 60.2 0.1 142 149 A V E - J 0 473C 25 331,-3.0 331,-2.3 -2,-0.9 29,-0.1 -0.782 25.0-105.7-105.9 151.6 17.8 63.4 0.8 143 150 A P E - J 0 472C 28 0, 0.0 329,-0.2 0, 0.0 -1,-0.1 -0.157 19.2-131.5 -67.2 160.0 18.3 65.9 3.6 144 151 A L - 0 0 22 327,-0.8 2,-0.4 1,-0.2 794,-0.1 0.794 44.0-120.2 -80.5 -32.8 15.9 66.0 6.5 145 152 A G S S+ 0 0 14 326,-0.2 28,-1.9 -87,-0.1 2,-0.6 -0.966 74.5 12.4 132.1-120.6 15.4 69.8 6.4 146 153 A V E -cd 173 222A 5 75,-0.5 77,-2.7 -2,-0.4 78,-1.1 -0.889 69.6-164.6-103.0 122.3 16.3 72.1 9.4 147 154 A C E -cd 174 224A 0 26,-2.8 28,-2.7 -2,-0.6 2,-0.5 -0.759 8.4-146.8-105.6 150.0 18.3 70.4 12.1 148 155 A V E -cd 175 225A 0 76,-3.0 78,-2.3 -2,-0.3 2,-0.4 -0.970 10.2-164.3-116.3 129.9 18.9 71.6 15.6 149 156 A G E -cd 176 226A 0 26,-2.4 28,-3.1 -2,-0.5 2,-0.5 -0.968 2.7-164.8-110.4 135.8 22.1 70.9 17.4 150 157 A I E -cd 177 227A 14 76,-2.5 78,-1.7 -2,-0.4 2,-0.2 -0.971 16.5-157.5-116.3 122.5 22.4 71.2 21.2 151 158 A G - 0 0 6 26,-2.7 2,-0.2 -2,-0.5 31,-0.1 -0.513 5.3-144.1 -99.9 168.0 26.0 71.3 22.4 152 159 A A - 0 0 12 2,-0.2 27,-0.4 -2,-0.2 7,-0.1 -0.577 30.3-103.9-120.0-173.3 27.7 70.6 25.8 153 160 A W S S+ 0 0 90 -2,-0.2 2,-0.5 25,-0.1 129,-0.1 0.620 89.7 93.2 -96.1 -7.5 30.6 72.2 27.5 154 161 A N S S- 0 0 21 1,-0.3 5,-0.3 2,-0.1 -2,-0.2 -0.695 112.8 -17.8 -90.0 123.3 33.3 69.6 26.8 155 162 A Y S > S- 0 0 27 -2,-0.5 4,-2.3 127,-0.1 -1,-0.3 0.967 79.5-175.6 40.6 68.0 35.3 70.4 23.6 156 163 A P H > S+ 0 0 8 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.852 75.4 50.7 -67.2 -33.6 32.5 72.8 22.4 157 164 A Q H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.899 110.6 48.7 -67.8 -41.6 34.1 73.6 19.1 158 165 A Q H > S+ 0 0 13 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.929 110.6 51.3 -60.8 -49.4 34.6 70.0 18.2 159 166 A I H X S+ 0 0 0 -4,-2.3 4,-1.4 -5,-0.3 5,-0.2 0.904 110.6 49.0 -53.8 -46.8 30.9 69.2 19.2 160 167 A A H X S+ 0 0 0 -4,-1.8 4,-3.0 2,-0.2 -1,-0.2 0.932 115.5 43.2 -63.1 -47.7 29.6 72.0 16.9 161 168 A C H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.882 108.8 57.2 -66.4 -43.4 31.7 70.9 13.9 162 169 A W H < S+ 0 0 2 -4,-3.0 301,-0.3 1,-0.2 -1,-0.2 0.787 117.3 35.6 -57.8 -29.5 31.0 67.2 14.4 163 170 A K H X S+ 0 0 1 -4,-1.4 4,-1.7 -5,-0.2 -2,-0.2 0.867 119.0 48.9 -88.2 -45.2 27.2 68.0 14.1 164 171 A A H X S+ 0 0 0 -4,-3.0 4,-2.7 -5,-0.2 5,-0.3 0.854 104.6 59.1 -61.3 -38.8 27.5 70.8 11.5 165 172 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 5,-0.2 0.970 112.5 34.2 -65.7 -52.1 29.8 68.9 9.0 166 173 A P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.882 118.9 54.4 -71.2 -32.2 27.6 65.8 8.3 167 174 A A H <>S+ 0 0 0 -4,-1.7 5,-2.1 2,-0.2 4,-0.2 0.968 114.2 39.2 -61.2 -52.8 24.4 68.0 8.6 168 175 A L H ><5S+ 0 0 0 -4,-2.7 3,-1.5 3,-0.2 -1,-0.2 0.883 113.3 53.1 -64.6 -42.8 25.5 70.6 6.0 169 176 A V H 3<5S+ 0 0 0 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.847 104.9 56.8 -62.9 -36.3 27.2 68.2 3.6 170 177 A A T 3<5S- 0 0 2 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.535 127.0 -99.8 -71.6 -8.8 24.0 66.1 3.4 171 178 A G T < 5S+ 0 0 0 -3,-1.5 -109,-0.3 1,-0.3 -3,-0.2 0.638 80.2 126.6 99.1 12.7 22.1 69.3 2.3 172 179 A N < - 0 0 0 -5,-2.1 2,-0.3 -6,-0.2 -1,-0.3 -0.515 52.2-132.8 -93.7 170.9 20.5 70.4 5.6 173 180 A A E -c 146 0A 0 -28,-1.9 -26,-2.8 -2,-0.2 2,-0.4 -0.848 25.2-151.0-112.0 157.8 20.6 73.7 7.5 174 181 A M E -ce 147 203A 0 28,-3.3 30,-2.4 -2,-0.3 2,-0.6 -0.991 19.1-159.4-138.7 137.0 21.3 73.8 11.2 175 182 A V E -ce 148 204A 0 -28,-2.7 -26,-2.4 -2,-0.4 2,-0.5 -0.969 26.5-163.7-102.8 123.1 20.4 76.0 14.1 176 183 A F E -ce 149 205A 2 28,-3.3 30,-2.2 -2,-0.6 -26,-0.2 -0.931 13.0-166.2-115.1 132.6 23.1 75.3 16.8 177 184 A K E -c 150 0A 7 -28,-3.1 -26,-2.7 -2,-0.5 30,-0.2 -0.919 14.5-153.3-114.8 106.8 22.8 76.2 20.5 178 185 A P - 0 0 3 0, 0.0 30,-0.4 0, 0.0 -25,-0.1 -0.360 35.9 -81.3 -71.2 163.8 26.0 75.9 22.4 179 186 A S > - 0 0 5 -27,-0.4 3,-1.4 3,-0.3 -27,-0.1 -0.328 34.7-124.3 -59.4 142.8 26.1 75.3 26.1 180 187 A E T 3 S+ 0 0 72 1,-0.3 -1,-0.1 2,-0.1 -28,-0.1 0.781 113.6 59.0 -59.7 -35.5 25.5 78.4 28.2 181 188 A N T 3 S+ 0 0 103 1,-0.2 -1,-0.3 -154,-0.1 -153,-0.2 0.779 116.6 28.2 -63.5 -30.8 28.8 77.5 29.8 182 189 A T S < S+ 0 0 4 -3,-1.4 4,-0.3 1,-0.1 -3,-0.3 -0.614 71.1 146.8-136.7 73.5 30.8 77.7 26.6 183 190 A P + 0 0 0 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.567 55.1 68.7 -89.8 -7.6 29.0 80.2 24.2 184 191 A L S >> S+ 0 0 5 2,-0.1 4,-0.9 1,-0.1 3,-0.8 0.877 85.5 55.7 -94.5 -44.2 31.9 81.7 22.3 185 192 A G H >> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 3,-0.8 0.903 100.6 59.8 -60.0 -43.4 33.6 79.1 19.9 186 193 A A H 3> S+ 0 0 2 -4,-0.3 4,-2.0 1,-0.3 -1,-0.2 0.775 100.4 57.4 -53.6 -35.1 30.5 78.2 18.0 187 194 A L H <> S+ 0 0 2 -3,-0.8 4,-1.8 -4,-0.3 -1,-0.3 0.871 105.5 49.7 -65.2 -38.8 30.1 81.8 16.9 188 195 A K H S+ 0 0 0 -4,-2.4 5,-2.6 -5,-0.2 4,-0.3 0.897 106.3 47.8 -61.6 -45.3 31.6 79.2 7.5 194 201 A I H ><5S+ 0 0 54 -4,-1.7 3,-2.0 3,-0.2 -1,-0.2 0.935 110.2 52.3 -58.6 -44.4 30.3 82.4 5.9 195 202 A E H 3<5S+ 0 0 95 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.860 105.6 56.6 -64.1 -29.2 33.9 83.3 5.0 196 203 A A T 3<5S- 0 0 10 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.553 128.9 -98.3 -72.5 -9.9 34.3 79.9 3.4 197 204 A G T < 5 + 0 0 45 -3,-2.0 -3,-0.2 -4,-0.3 -2,-0.1 0.502 68.5 153.4 100.9 7.7 31.2 80.7 1.1 198 205 A L < - 0 0 6 -5,-2.6 -1,-0.3 -126,-0.2 3,-0.1 -0.593 53.0-109.3 -64.7 125.9 28.4 78.9 3.0 199 206 A P > - 0 0 33 0, 0.0 3,-1.5 0, 0.0 4,-0.3 -0.180 42.0 -92.5 -55.1 147.7 25.2 80.8 2.1 200 207 A K T 3 S+ 0 0 117 1,-0.2 4,-0.1 -187,-0.2 -188,-0.0 -0.231 108.9 29.6 -65.8 148.9 23.8 82.8 4.9 201 208 A G T 3 S+ 0 0 1 2,-0.3 -1,-0.2 -3,-0.1 3,-0.2 0.244 89.3 101.2 90.6 -18.9 21.2 81.1 7.1 202 209 A L S < S+ 0 0 0 -3,-1.5 -28,-3.3 1,-0.3 2,-0.4 0.797 92.6 24.8 -74.6 -30.4 22.6 77.6 6.7 203 210 A F E S+ e 0 174A 5 -4,-0.3 2,-0.4 -30,-0.2 -1,-0.3 -0.918 76.8 173.1-137.6 105.3 24.4 77.5 10.0 204 211 A N E - e 0 175A 0 -30,-2.4 -28,-3.3 -2,-0.4 2,-0.4 -0.903 15.8-154.4-117.4 145.2 23.0 79.8 12.7 205 212 A V E +Be 11 176A 0 -194,-2.8 -194,-2.6 -2,-0.4 2,-0.4 -0.979 13.5 178.0-122.4 128.7 24.1 79.9 16.3 206 213 A I - 0 0 0 -30,-2.2 -196,-0.1 -2,-0.4 2,-0.1 -0.996 25.4-124.1-131.2 141.0 21.9 81.1 19.2 207 214 A Q - 0 0 0 -2,-0.4 -165,-2.3 -167,-0.4 2,-0.3 -0.406 36.4-124.0 -74.8 160.5 22.7 81.3 22.9 208 215 A G - 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0 0 59 -2,-0.3 4,-2.5 1,-0.1 5,-0.1 -0.489 56.1-106.1 -87.3 159.2 23.7 64.4 30.4 231 238 A V H > S+ 0 0 16 21,-0.4 4,-2.9 1,-0.2 5,-0.2 0.916 116.2 52.4 -58.2 -43.9 21.1 61.5 30.6 232 239 A P H > S+ 0 0 88 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.918 112.6 44.1 -67.0 -38.5 18.3 63.5 32.3 233 240 A T H > S+ 0 0 67 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.946 114.2 52.8 -58.1 -48.5 18.4 66.2 29.6 234 241 A G H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 5,-0.2 0.857 107.5 49.6 -56.6 -44.6 18.7 63.5 26.9 235 242 A R H X S+ 0 0 92 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.922 115.4 44.5 -60.1 -47.9 15.6 61.6 28.1 236 243 A K H X S+ 0 0 170 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.897 117.3 43.8 -68.3 -45.1 13.6 64.9 28.2 237 244 A V H X S+ 0 0 22 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.899 113.4 51.0 -66.8 -36.4 14.8 66.0 24.9 238 245 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 5,-0.2 0.924 111.3 48.0 -70.5 -36.3 14.4 62.6 23.3 239 246 A A H X S+ 0 0 29 -4,-2.3 4,-1.9 486,-0.3 -1,-0.2 0.920 114.5 46.3 -69.8 -41.7 10.7 62.3 24.5 240 247 A A H X S+ 0 0 30 -4,-1.9 4,-1.3 -5,-0.2 -2,-0.2 0.966 116.1 43.5 -65.9 -50.5 9.8 65.8 23.3 241 248 A A H ><>S+ 0 0 0 -4,-2.5 5,-2.6 1,-0.2 3,-0.5 0.938 116.8 45.9 -60.5 -48.7 11.4 65.4 19.8 242 249 A A H ><5S+ 0 0 5 -4,-2.4 3,-2.2 -5,-0.3 480,-0.2 0.847 104.7 61.9 -63.0 -35.4 10.1 61.9 19.2 243 250 A G H 3<5S+ 0 0 10 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.825 107.0 45.9 -65.3 -28.5 6.6 63.0 20.4 244 251 A H T <<5S- 0 0 51 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.251 121.1-113.4 -91.0 12.3 6.7 65.4 17.5 245 252 A L T < 5 + 0 0 7 -3,-2.2 -3,-0.2 1,-0.2 2,-0.2 0.810 66.0 150.4 60.8 29.2 8.0 62.6 15.2 246 253 A K < - 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