==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 05-DEC-09 3KYB . COMPND 2 MOLECULE: PROBABLE UDP-GALACTOPYRANOSE MUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR T.D.GRUBER,M.C.DIMOND,L.L.KIESSLING,K.T.FOREST . 764 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 521 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 2 0.3 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 . 73 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 188 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 19 2.5 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 2 0 1 7 1 1 4 0 0 2 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 3 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 PARALLEL BRIDGES PER LADDER . 2 2 8 2 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 K 0 0 213 0, 0.0 2,-0.2 0, 0.0 25,-0.1 0.000 360.0 360.0 360.0 131.0 86.1 30.5 -10.3 2 3 A S - 0 0 49 23,-0.1 2,-0.3 24,-0.1 24,-0.2 -0.497 360.0-150.1 -64.1 130.7 84.6 29.5 -6.9 3 4 A K - 0 0 57 -2,-0.2 24,-2.6 223,-0.0 2,-0.5 -0.730 13.9-121.4-107.6 152.9 82.4 32.4 -5.6 4 5 A K E -a 27 0A 109 -2,-0.3 223,-2.3 22,-0.2 224,-1.2 -0.889 35.6-168.3 -95.3 128.4 81.8 33.3 -1.9 5 6 A I E -ab 28 228A 0 22,-3.3 24,-3.6 -2,-0.5 2,-0.5 -0.969 14.5-157.6-124.1 122.2 77.9 33.1 -1.3 6 7 A L E -ab 29 229A 0 222,-2.5 224,-3.3 -2,-0.4 2,-0.5 -0.881 11.5-170.2 -95.2 133.6 76.0 34.4 1.7 7 8 A I E -ab 30 230A 1 22,-3.7 24,-2.7 -2,-0.5 2,-0.8 -0.980 11.3-152.2-125.1 120.8 72.6 32.8 2.2 8 9 A V E +ab 31 231A 14 222,-3.4 224,-2.0 -2,-0.5 24,-0.2 -0.850 66.9 27.2 -97.9 106.6 70.2 34.2 4.7 9 10 A G - 0 0 8 22,-3.7 23,-0.2 -2,-0.8 22,-0.1 0.259 58.3-139.2 115.8 133.7 67.9 31.4 6.0 10 11 A A + 0 0 0 4,-0.2 28,-3.2 26,-0.2 2,-0.1 -0.253 67.7 107.6-110.0 38.6 68.1 27.7 6.4 11 12 A G S > S- 0 0 11 27,-0.2 4,-2.8 26,-0.2 5,-0.3 -0.335 96.3 -69.0 -93.9-160.5 64.5 26.8 5.2 12 13 A F H > S+ 0 0 9 26,-0.4 4,-2.2 1,-0.2 5,-0.3 0.811 132.2 53.9 -60.5 -34.1 63.8 25.3 1.9 13 14 A S H > S+ 0 0 12 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.956 115.5 36.0 -69.9 -49.4 64.8 28.3 -0.1 14 15 A G H > S+ 0 0 1 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.962 118.4 51.3 -64.0 -50.4 68.3 28.8 1.4 15 16 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.881 113.3 43.0 -56.9 -45.3 69.0 25.1 1.7 16 17 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.874 116.2 47.6 -71.6 -37.7 68.1 24.3 -1.9 17 18 A I H X S+ 0 0 0 -4,-1.9 4,-1.8 -5,-0.3 5,-0.2 0.982 114.1 47.8 -65.3 -51.0 69.9 27.3 -3.3 18 19 A G H X S+ 0 0 0 -4,-3.3 4,-3.2 -5,-0.2 3,-0.3 0.921 110.2 52.2 -50.3 -54.4 73.0 26.5 -1.2 19 20 A R H X S+ 0 0 38 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.902 109.7 48.1 -51.9 -49.1 73.0 22.8 -2.2 20 21 A Q H < S+ 0 0 51 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.808 116.8 43.0 -63.7 -33.5 72.9 23.5 -5.9 21 22 A L H ><>S+ 0 0 0 -4,-1.8 3,-1.6 -3,-0.3 5,-1.5 0.869 109.9 55.8 -79.1 -39.6 75.7 26.1 -5.6 22 23 A A H ><5S+ 0 0 0 -4,-3.2 3,-1.8 1,-0.3 -2,-0.2 0.874 101.2 59.7 -53.9 -39.9 77.8 24.0 -3.3 23 24 A E T 3<5S+ 0 0 105 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.373 103.5 52.7 -77.4 3.0 77.7 21.2 -5.9 24 25 A K T < 5S- 0 0 140 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.155 125.9 -92.0-127.0 14.7 79.4 23.4 -8.4 25 26 A G T < 5S+ 0 0 33 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.180 78.1 135.1 102.1 -12.6 82.4 24.5 -6.3 26 27 A H < - 0 0 11 -5,-1.5 2,-0.7 -24,-0.2 -1,-0.3 -0.325 57.3-119.7 -74.7 152.0 81.1 27.7 -4.6 27 28 A Q E -a 4 0A 103 -24,-2.6 -22,-3.3 183,-0.1 2,-0.6 -0.835 34.2-165.3 -95.0 111.2 81.7 28.5 -1.0 28 29 A V E -ac 5 210A 6 181,-2.4 183,-2.3 -2,-0.7 2,-0.6 -0.857 12.9-167.1-111.2 122.5 78.3 28.9 0.6 29 30 A H E -ac 6 211A 26 -24,-3.6 -22,-3.7 -2,-0.6 2,-0.6 -0.939 9.1-168.3-109.9 118.1 77.7 30.4 3.9 30 31 A I E -ac 7 212A 0 181,-3.1 183,-2.2 -2,-0.6 2,-0.3 -0.903 7.1-177.8-110.0 117.6 74.1 29.8 5.3 31 32 A I E -ac 8 213A 1 -24,-2.7 -22,-3.7 -2,-0.6 2,-0.3 -0.837 6.5-178.0-111.3 151.9 73.0 31.7 8.3 32 33 A D E - c 0 214A 17 181,-1.7 184,-1.9 -2,-0.3 183,-0.7 -0.944 26.5-142.7-145.3 134.1 69.7 31.6 10.3 33 34 A Q S S+ 0 0 128 -2,-0.3 2,-0.2 182,-0.3 184,-0.2 0.553 81.9 80.6 -68.9 -11.0 68.6 33.6 13.3 34 35 A R S S- 0 0 59 2,-0.2 181,-2.3 182,-0.2 182,-0.3 -0.582 89.8-117.2 -91.2 169.2 66.8 30.7 14.8 35 36 A D S S+ 0 0 113 179,-0.2 2,-0.3 -2,-0.2 179,-0.1 0.124 95.6 43.6 -89.3 13.4 68.6 27.9 16.8 36 37 A H S S- 0 0 29 6,-0.0 3,-0.4 162,-0.0 -2,-0.2 -0.979 79.4-118.0-154.8 154.3 67.7 25.3 14.3 37 38 A I S S+ 0 0 23 -2,-0.3 -26,-0.2 1,-0.2 165,-0.1 -0.166 75.9 74.0 -72.6 174.3 67.5 24.8 10.6 38 39 A G S > S- 0 0 0 -28,-3.2 3,-1.9 4,-0.1 -26,-0.4 0.044 70.5-143.5 113.4 -24.8 64.3 24.1 8.6 39 40 A G G > S- 0 0 13 -3,-0.4 3,-1.5 1,-0.3 17,-0.1 -0.337 73.8 -19.7 65.3-148.5 62.5 27.4 8.5 40 41 A N G 3 S+ 0 0 21 1,-0.3 16,-0.3 15,-0.1 -1,-0.3 0.502 134.6 68.0 -77.0 3.9 58.7 27.1 8.8 41 42 A S G < S+ 0 0 11 -3,-1.9 156,-0.3 14,-0.1 -1,-0.3 0.404 73.8 131.1 -96.1 3.1 58.9 23.5 7.7 42 43 A Y < + 0 0 47 -3,-1.5 13,-1.2 155,-0.1 14,-0.7 -0.304 31.7 179.2 -63.9 134.5 60.6 22.5 10.9 43 44 A D E +E 54 0B 4 11,-0.2 2,-0.3 12,-0.1 11,-0.2 -0.912 2.3 173.7-128.5 157.6 59.3 19.5 12.9 44 45 A A E -E 53 0B 29 9,-2.1 9,-2.7 -2,-0.3 2,-0.3 -0.973 34.1 -96.1-157.4 157.2 60.6 18.0 16.1 45 46 A R E -E 52 0B 91 -2,-0.3 2,-0.5 7,-0.2 7,-0.3 -0.592 32.0-121.1 -84.4 143.7 59.5 15.3 18.5 46 47 A D > - 0 0 17 5,-3.0 4,-2.5 -2,-0.3 5,-0.2 -0.689 21.6-133.8 -75.9 126.5 57.6 16.1 21.7 47 48 A S T 4 S+ 0 0 124 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.926 97.1 39.3 -45.4 -61.1 59.6 14.8 24.8 48 49 A E T 4 S+ 0 0 134 1,-0.2 -1,-0.2 2,-0.1 246,-0.1 0.885 129.6 24.1 -59.6 -47.7 56.7 13.1 26.6 49 50 A T T 4 S- 0 0 14 2,-0.1 245,-0.2 244,-0.1 -1,-0.2 0.647 90.2-133.5 -98.9 -13.1 54.8 11.5 23.8 50 51 A N < + 0 0 87 -4,-2.5 2,-0.3 1,-0.2 -3,-0.1 0.582 51.6 155.1 60.3 13.1 57.5 11.2 21.2 51 52 A V - 0 0 1 -5,-0.2 -5,-3.0 -6,-0.1 2,-0.8 -0.573 48.5-122.8 -72.3 131.3 55.0 12.6 18.7 52 53 A M E -E 45 0B 16 -2,-0.3 2,-0.4 -7,-0.3 -7,-0.2 -0.669 33.1-156.8 -73.6 110.4 56.6 14.3 15.7 53 54 A V E -E 44 0B 8 -9,-2.7 -9,-2.1 -2,-0.8 2,-1.0 -0.822 19.7-139.4 -98.8 130.9 55.2 17.8 15.7 54 55 A H E > -E 43 0B 6 -2,-0.4 3,-1.5 -11,-0.2 -11,-0.2 -0.830 26.9-162.3 -84.0 95.3 55.0 20.1 12.7 55 56 A V T 3 S+ 0 0 53 -13,-1.2 -1,-0.2 -2,-1.0 -12,-0.1 0.829 78.7 35.2 -62.4 -40.9 55.9 23.1 14.8 56 57 A Y T 3 S- 0 0 35 -14,-0.7 -1,-0.3 1,-0.4 -13,-0.1 0.005 132.8 -52.5-106.3 27.8 54.8 25.9 12.4 57 58 A G S < S- 0 0 8 -3,-1.5 -1,-0.4 2,-0.1 -2,-0.0 -0.146 76.8 -58.0 114.3 145.0 51.7 24.2 11.0 58 59 A P - 0 0 23 0, 0.0 2,-0.5 0, 0.0 -5,-0.0 -0.306 51.7-157.8 -47.4 133.4 50.9 20.8 9.4 59 60 A H - 0 0 38 -18,-0.1 2,-0.6 2,-0.0 138,-0.1 -0.947 11.9-177.4-127.5 106.9 53.1 20.6 6.3 60 61 A I - 0 0 14 -2,-0.5 2,-0.4 132,-0.1 291,-0.2 -0.913 23.0-135.0-106.5 120.1 51.7 18.1 3.7 61 62 A F E +F 191 0C 0 130,-1.4 130,-1.8 -2,-0.6 2,-0.3 -0.643 35.5 161.5 -76.0 135.1 54.0 17.8 0.6 62 63 A H E +F 190 0C 13 -2,-0.4 290,-0.4 128,-0.2 2,-0.3 -0.979 2.2 148.9-154.8 136.4 52.0 17.8 -2.7 63 64 A T E -F 189 0C 0 126,-2.4 126,-2.5 -2,-0.3 -2,-0.0 -0.986 43.3-154.0-162.6 151.0 53.1 18.5 -6.3 64 65 A D S S+ 0 0 107 -2,-0.3 2,-1.0 124,-0.2 -1,-0.1 0.328 76.7 102.4 -97.4 1.0 52.6 17.7 -9.9 65 66 A N > - 0 0 66 1,-0.2 4,-2.5 124,-0.1 5,-0.1 -0.728 50.8-174.1 -95.6 98.1 56.2 18.5 -10.5 66 67 A E H > S+ 0 0 102 -2,-1.0 4,-3.3 1,-0.2 5,-0.3 0.872 83.4 59.4 -62.7 -37.9 58.0 15.2 -10.9 67 68 A T H > S+ 0 0 106 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.960 110.5 43.4 -54.5 -45.2 61.5 16.9 -11.1 68 69 A V H > S+ 0 0 2 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.920 112.1 53.2 -68.2 -42.9 60.8 18.3 -7.6 69 70 A W H X S+ 0 0 40 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.940 110.0 46.6 -58.3 -46.3 59.3 15.0 -6.4 70 71 A N H X S+ 0 0 81 -4,-3.3 4,-1.5 2,-0.2 -1,-0.2 0.897 109.3 57.9 -63.1 -38.5 62.5 13.1 -7.5 71 72 A Y H >< S+ 0 0 20 -4,-2.2 3,-0.9 -5,-0.3 4,-0.4 0.974 109.2 41.2 -58.1 -52.4 64.6 15.8 -5.8 72 73 A I H >X S+ 0 0 0 -4,-2.6 3,-2.4 1,-0.2 4,-1.0 0.863 106.8 63.6 -67.1 -29.5 63.1 15.4 -2.4 73 74 A N H 3< S+ 0 0 60 -4,-1.9 3,-0.3 1,-0.3 -1,-0.2 0.839 95.7 60.9 -65.8 -22.1 63.1 11.6 -2.8 74 75 A K T << S+ 0 0 146 -4,-1.5 -1,-0.3 -3,-0.9 -2,-0.2 0.670 112.7 37.9 -66.0 -12.4 66.9 11.9 -3.0 75 76 A H T <4 S+ 0 0 24 -3,-2.4 2,-0.3 -4,-0.4 128,-0.3 0.405 123.2 11.0-125.9 2.3 66.7 13.4 0.6 76 77 A A S < S- 0 0 25 -4,-1.0 2,-0.8 -3,-0.3 -1,-0.2 -0.982 74.1-100.1-162.3 169.9 64.1 11.5 2.4 77 78 A E - 0 0 104 -2,-0.3 117,-3.0 -3,-0.1 2,-0.6 -0.870 40.4-145.3 -96.6 109.1 61.9 8.5 2.3 78 79 A M E -G 193 0C 22 -2,-0.8 112,-0.1 115,-0.2 3,-0.0 -0.663 10.8-154.2 -82.1 118.1 58.5 9.8 1.2 79 80 A M E -G 192 0C 21 113,-3.3 113,-1.5 -2,-0.6 2,-0.0 -0.629 26.0-106.4 -85.4 139.0 55.6 7.9 2.8 80 81 A P E +G 191 0C 107 0, 0.0 2,-0.3 0, 0.0 111,-0.2 -0.432 51.1 162.2 -63.9 138.7 52.3 7.7 1.1 81 82 A Y - 0 0 23 109,-0.6 2,-0.5 206,-0.1 205,-0.0 -0.859 23.7-161.8-158.9 127.8 49.8 10.0 2.9 82 83 A V - 0 0 55 -2,-0.3 2,-0.4 2,-0.0 108,-0.0 -0.980 22.0-132.4-118.9 118.1 46.5 11.4 1.6 83 84 A N - 0 0 10 -2,-0.5 101,-3.2 102,-0.1 2,-0.5 -0.593 26.3-179.7 -73.7 124.1 45.2 14.4 3.5 84 85 A R - 0 0 32 -2,-0.4 183,-0.4 99,-0.2 2,-0.3 -0.969 12.0-157.9-130.4 105.8 41.6 13.9 4.3 85 86 A V E -H 96 0D 5 11,-0.5 11,-2.1 -2,-0.5 2,-0.3 -0.678 5.0-162.8 -92.8 142.8 40.1 16.9 6.3 86 87 A K E -Hi 95 268D 2 181,-2.0 183,-3.4 -2,-0.3 2,-0.4 -0.816 4.1-156.1-114.5 165.7 36.9 16.8 8.5 87 88 A A E -Hi 94 269D 0 7,-2.4 7,-3.3 -2,-0.3 2,-0.5 -1.000 8.9-149.0-143.3 144.0 34.8 19.6 9.7 88 89 A T E +Hi 93 270D 22 181,-3.0 183,-1.7 -2,-0.4 184,-0.6 -0.923 35.0 141.7-110.1 121.5 32.5 20.1 12.6 89 90 A V E > +H 92 0D 7 3,-2.2 3,-1.7 -2,-0.5 -2,-0.1 -0.967 61.2 8.6-153.2 145.3 29.5 22.5 12.1 90 91 A N T 3 S- 0 0 117 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.828 128.2 -55.3 60.5 36.1 25.8 22.5 13.2 91 92 A G T 3 S+ 0 0 48 1,-0.2 2,-0.3 403,-0.0 -1,-0.3 0.681 120.1 91.7 71.8 16.3 26.1 19.5 15.6 92 93 A Q E < -H 89 0D 51 -3,-1.7 -3,-2.2 402,-0.1 2,-0.5 -0.903 69.3-125.9-137.6 168.2 27.5 17.2 12.8 93 94 A V E -H 88 0D 3 400,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.961 31.8-175.2-120.4 128.0 30.8 16.1 11.3 94 95 A F E -H 87 0D 1 -7,-3.3 -7,-2.4 -2,-0.5 2,-0.4 -0.772 25.5-114.2-124.0 164.3 31.4 16.4 7.6 95 96 A S E -H 86 0D 2 -2,-0.3 4,-0.4 -9,-0.2 -9,-0.2 -0.806 43.4-117.7 -94.6 133.6 33.8 15.6 5.0 96 97 A L E S+H 85 0D 15 -11,-2.1 -11,-0.5 -2,-0.4 2,-0.2 -0.866 81.9 46.4-118.7 162.3 35.7 18.4 3.1 97 98 A P S S- 0 0 7 0, 0.0 5,-0.2 0, 0.0 79,-0.1 0.672 107.8 -88.7 -72.5 165.1 36.3 19.7 0.6 98 99 A I + 0 0 2 -2,-0.2 79,-2.4 76,-0.1 2,-0.2 -0.151 68.9 157.7 -46.4 116.9 32.6 19.8 -0.3 99 100 A N > - 0 0 0 -4,-0.4 4,-2.9 77,-0.2 5,-0.2 -0.718 59.1 -78.9-132.1-175.3 31.9 16.5 -2.1 100 101 A L H > S+ 0 0 0 79,-2.9 4,-2.3 1,-0.2 5,-0.2 0.869 130.2 51.3 -58.5 -34.8 28.9 14.2 -2.9 101 102 A H H > S+ 0 0 5 78,-0.4 4,-2.3 2,-0.2 5,-0.2 0.906 110.3 48.0 -66.6 -41.3 29.1 12.8 0.6 102 103 A T H > S+ 0 0 0 -5,-0.2 4,-3.2 1,-0.2 5,-0.2 0.961 113.6 48.8 -63.9 -46.2 29.0 16.3 2.1 103 104 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.923 113.1 45.0 -56.5 -50.1 26.1 17.3 -0.1 104 105 A N H X>S+ 0 0 3 -4,-2.3 5,-1.9 1,-0.2 4,-0.5 0.857 116.6 45.8 -68.5 -34.8 24.0 14.2 0.7 105 106 A Q H <5S+ 0 0 10 -4,-2.3 3,-0.4 -5,-0.2 -1,-0.2 0.905 113.4 48.8 -71.9 -44.6 24.7 14.4 4.4 106 107 A F H <5S+ 0 0 40 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.928 123.5 30.0 -65.2 -44.7 24.0 18.2 4.6 107 108 A F H <5S- 0 0 28 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.321 108.1-119.2 -93.5 5.9 20.6 18.2 2.7 108 109 A S T <5 + 0 0 95 -4,-0.5 2,-0.3 -3,-0.4 -3,-0.2 0.939 68.5 128.7 53.6 56.1 19.7 14.6 3.8 109 110 A K < - 0 0 97 -5,-1.9 368,-0.3 -6,-0.2 -1,-0.2 -0.771 61.3-139.9-124.6 175.7 19.5 13.2 0.3 110 111 A T + 0 0 65 -2,-0.3 366,-0.1 366,-0.1 5,-0.1 -0.401 42.9 168.3-130.2 55.3 21.0 10.2 -1.7 111 112 A C - 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0 0 31 -3,-1.5 -3,-0.0 1,-0.2 -1,-0.0 -0.769 63.0-165.4 -82.7 106.2 25.8 36.7 -11.1 129 130 A A S S- 0 0 105 -2,-0.9 -1,-0.2 1,-0.2 -3,-0.0 0.900 74.7 -1.4 -63.4 -46.4 27.9 37.1 -14.3 130 131 A D S S- 0 0 109 0, 0.0 -1,-0.2 0, 0.0 7,-0.1 -0.763 78.7-133.4-152.8 101.1 31.3 37.3 -12.8 131 132 A P - 0 0 11 0, 0.0 37,-0.1 0, 0.0 3,-0.0 -0.280 20.2-175.8 -62.7 135.5 31.6 37.1 -9.0 132 133 A Q + 0 0 130 35,-0.1 36,-1.2 36,-0.1 2,-0.3 0.624 63.8 50.0-105.9 -24.1 33.9 39.8 -7.6 133 134 A T B > S-N 167 0E 29 34,-0.3 4,-2.5 35,-0.1 5,-0.2 -0.730 84.1-115.8-114.8 162.6 33.8 38.8 -4.0 134 135 A F H > S+ 0 0 5 32,-2.5 4,-2.1 29,-0.9 30,-0.2 0.903 118.7 53.1 -57.3 -40.7 34.4 35.7 -2.0 135 136 A E H > S+ 0 0 53 28,-1.4 4,-2.6 31,-0.3 5,-0.2 0.944 108.8 46.0 -66.1 -48.4 30.7 36.0 -1.0 136 137 A E H > S+ 0 0 73 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.828 109.1 56.3 -61.7 -38.7 29.4 36.3 -4.5 137 138 A Q H X S+ 0 0 19 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.912 110.5 45.2 -59.8 -40.6 31.5 33.4 -5.6 138 139 A A H X>S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 5,-2.1 0.965 113.0 49.0 -67.8 -45.3 29.9 31.2 -2.9 139 140 A L H <5S+ 0 0 55 -4,-2.6 -14,-1.7 1,-0.2 -1,-0.2 0.863 113.9 49.6 -59.9 -33.1 26.3 32.5 -3.7 140 141 A R H <5S+ 0 0 70 -4,-1.9 -1,-0.2 -16,-0.3 -2,-0.2 0.940 126.4 18.5 -73.8 -45.9 27.0 31.8 -7.4 141 142 A F H <5S+ 0 0 96 -4,-2.2 -17,-0.2 -17,-0.2 -2,-0.2 0.733 134.5 22.1-105.3 -29.1 28.3 28.3 -7.1 142 143 A I T <5S- 0 0 7 -4,-3.0 4,-0.5 -5,-0.3 -3,-0.2 0.627 95.8-125.3-116.4 -18.8 27.4 26.6 -3.8 143 144 A G >< - 0 0 1 -5,-2.1 4,-2.3 1,-0.1 -19,-0.2 -0.027 32.5 -71.3 90.9 160.8 24.3 28.5 -2.5 144 145 A K H > S+ 0 0 123 -21,-0.5 4,-2.5 1,-0.2 5,-0.2 0.831 124.2 53.0 -58.1 -38.3 23.5 30.3 0.7 145 146 A E H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.939 113.5 40.4 -71.8 -49.1 23.1 27.2 2.9 146 147 A L H >>S+ 0 0 0 -4,-0.5 4,-2.9 1,-0.2 5,-0.7 0.884 115.8 53.9 -60.7 -42.5 26.5 25.7 2.1 147 148 A Y H X>S+ 0 0 3 -4,-2.3 5,-2.8 1,-0.2 4,-1.7 0.930 111.5 41.7 -60.9 -47.1 28.1 29.0 2.2 148 149 A E H <>S+ 0 0 92 -4,-2.5 5,-0.6 3,-0.2 -1,-0.2 0.819 119.4 45.4 -77.0 -28.2 26.9 30.0 5.6 149 150 A A H <5S+ 0 0 7 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.960 129.4 16.4 -73.6 -53.1 27.5 26.6 7.1 150 151 A F H <5S+ 0 0 6 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.771 133.1 22.7-101.0 -27.7 31.0 25.8 5.8 151 152 A F T X S+ 0 0 23 117,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.918 111.0 45.3 -69.8 -45.4 35.5 30.0 8.8 155 156 A T H X S+ 0 0 5 -4,-2.7 4,-2.4 1,-0.2 5,-0.4 0.884 110.5 54.0 -66.5 -39.2 36.7 32.6 6.3 156 157 A I H X S+ 0 0 37 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.885 109.1 49.7 -61.5 -42.7 35.9 35.4 8.7 157 158 A K H < S+ 0 0 24 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.943 114.2 44.2 -61.2 -45.5 38.0 33.7 11.4 158 159 A Q H < S+ 0 0 62 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.824 127.5 26.7 -65.8 -36.6 41.0 33.2 9.0 159 160 A W H < S- 0 0 45 -4,-2.4 -1,-0.2 2,-0.2 -3,-0.2 0.650 87.9-135.3-107.1 -19.4 41.0 36.7 7.4 160 161 A G S < S+ 0 0 47 -4,-2.1 2,-0.3 -5,-0.4 -4,-0.1 0.889 75.4 94.8 61.5 34.5 39.4 38.9 10.0 161 162 A M S S- 0 0 55 -6,-0.3 -2,-0.2 -5,-0.2 -1,-0.2 -0.973 84.5 -95.3-149.2 156.8 37.3 40.6 7.3 162 163 A Q > - 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0 0 1 -4,-0.4 4,-2.1 77,-0.2 5,-0.2 -0.703 58.4 -74.0-142.6-175.3 34.0 4.2 11.6 484 101 B L H > S+ 0 0 0 79,-2.3 4,-2.7 77,-0.4 5,-0.2 0.884 130.3 50.1 -61.3 -31.9 33.8 7.4 13.6 485 102 B H H > S+ 0 0 6 78,-0.4 4,-3.0 2,-0.2 5,-0.3 0.927 108.9 51.2 -64.9 -45.4 32.1 9.2 10.7 486 103 B T H > S+ 0 0 0 -5,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.901 114.1 46.0 -58.1 -36.6 29.5 6.5 10.2 487 104 B I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.958 112.8 45.9 -77.3 -48.9 28.7 6.7 13.9 488 105 B N H X>S+ 0 0 2 -4,-2.7 5,-1.9 -5,-0.2 4,-1.1 0.945 118.1 45.3 -57.7 -43.2 28.5 10.4 14.2 489 106 B Q H <5S+ 0 0 4 -4,-3.0 3,-0.4 -5,-0.2 -2,-0.2 0.946 112.5 50.2 -66.7 -44.8 26.4 10.5 11.1 490 107 B F H <5S+ 0 0 32 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.921 124.1 28.1 -62.5 -49.1 24.2 7.7 12.1 491 108 B F H <5S- 0 0 30 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.352 107.6-118.2 -92.1 0.8 23.4 9.0 15.5 492 109 B S T <5 + 0 0 80 -4,-1.1 2,-0.2 -3,-0.4 -3,-0.2 0.979 67.4 135.4 60.2 54.4 23.7 12.7 14.7 493 110 B K < - 0 0 106 -5,-1.9 -400,-0.3 -6,-0.2 -1,-0.2 -0.753 60.3-142.5-125.8 171.9 26.6 13.3 17.1 494 111 B T + 0 0 69 -2,-0.2 -402,-0.1 -402,-0.1 6,-0.1 -0.343 44.5 167.0-126.9 47.7 30.0 15.0 17.2 495 112 B C - 0 0 16 -11,-0.1 -7,-0.1 4,-0.1 -2,-0.1 -0.300 31.4-137.1 -63.0 144.7 31.6 12.3 19.4 496 113 B S > - 0 0 27 1,-0.1 4,-2.3 -2,-0.0 5,-0.2 -0.491 42.9 -89.9 -82.9 171.3 35.4 12.1 19.9 497 114 B P H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 3,-0.2 0.931 128.0 41.8 -50.2 -48.9 36.9 8.6 19.7 498 115 B D H > S+ 0 0 55 -237,-0.6 4,-2.2 1,-0.3 5,-0.1 0.837 112.0 52.2 -74.8 -32.9 36.4 7.9 23.4 499 116 B E H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.854 108.8 53.5 -65.2 -28.7 33.0 9.4 23.7 500 117 B A H X S+ 0 0 0 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.901 104.8 52.7 -74.1 -37.9 32.0 7.2 20.9 501 118 B R H X S+ 0 0 119 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.931 111.4 48.3 -55.7 -48.9 33.4 4.1 22.7 502 119 B A H X S+ 0 0 66 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.905 111.2 50.9 -56.5 -42.2 31.2 5.2 25.6 503 120 B L H X S+ 0 0 22 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.933 113.2 43.2 -62.7 -48.1 28.3 5.6 23.2 504 121 B I H X S+ 0 0 1 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.889 108.4 58.7 -70.1 -38.0 28.6 2.1 21.7 505 122 B A H < S+ 0 0 76 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.901 109.0 45.8 -54.6 -40.5 29.2 0.4 25.1 506 123 B E H < S+ 0 0 140 -4,-1.6 4,-0.2 1,-0.2 -2,-0.2 0.931 113.3 48.2 -71.1 -37.2 25.8 1.8 26.2 507 124 B K H < S+ 0 0 51 -4,-1.8 21,-0.3 -5,-0.1 -2,-0.2 0.805 88.8 103.2 -69.3 -30.2 24.0 0.7 22.9 508 125 B G S < S- 0 0 9 -4,-2.4 2,-1.3 17,-0.3 16,-0.2 -0.267 86.0-116.9 -56.7 135.9 25.6 -2.7 23.2 509 126 B D > + 0 0 57 14,-2.2 3,-1.2 1,-0.2 -1,-0.1 -0.642 37.3 179.3 -82.2 94.9 22.9 -5.2 24.4 510 127 B S T 3 + 0 0 110 -2,-1.3 -1,-0.2 1,-0.3 14,-0.1 0.534 66.2 77.2 -81.7 -7.3 24.5 -6.2 27.7 511 128 B T T 3 S+ 0 0 127 1,-0.1 2,-1.1 2,-0.0 -1,-0.3 0.544 75.5 90.9 -74.6 -8.1 21.7 -8.6 28.8 512 129 B I < - 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