==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 08-DEC-09 3KZB . COMPND 2 MOLECULE: XYLULOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHROMOBACTERIUM VIOLACEUM; . AUTHOR Z.ZHANG,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH CENTE . 498 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21637.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 358 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 32 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 148 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 1 1 3 2 0 2 4 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 2 0 0 1 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 . 5 2 2 1 2 2 0 1 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 1 1 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 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 S 0 0 167 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 179.8 37.1 48.3 -13.5 2 1 A L - 0 0 119 70,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.975 360.0 -95.0-140.1 154.4 37.7 44.6 -12.9 3 2 A A - 0 0 47 -2,-0.3 2,-0.3 19,-0.0 19,-0.0 -0.453 30.8-166.3 -75.6 134.4 36.0 41.9 -10.9 4 3 A F - 0 0 90 -2,-0.2 19,-0.3 69,-0.0 2,-0.3 -0.863 13.4-165.9-111.8 154.3 37.1 41.0 -7.4 5 4 A Y E -a 73 0A 37 67,-2.8 69,-2.4 -2,-0.3 70,-0.6 -0.936 24.4-132.9-140.3 157.9 35.9 37.9 -5.7 6 5 A I E -aB 75 21A 0 15,-1.5 15,-2.8 -2,-0.3 2,-0.7 -0.965 28.7-133.9-105.9 124.6 35.6 36.0 -2.4 7 6 A A E -aB 76 20A 0 68,-3.0 70,-2.6 -2,-0.5 2,-0.4 -0.734 30.4-174.3 -78.0 114.8 36.7 32.4 -2.6 8 7 A T E +aB 77 19A 0 11,-2.7 11,-1.8 -2,-0.7 2,-0.3 -0.909 6.4 177.4-113.7 140.1 34.0 30.4 -0.8 9 8 A F E -aB 78 18A 1 68,-1.5 70,-2.5 -2,-0.4 2,-0.4 -0.979 19.0-158.9-136.7 148.5 34.0 26.6 -0.0 10 9 A D E -aB 79 17A 20 7,-2.5 7,-1.7 -2,-0.3 2,-1.3 -0.977 8.0-158.3-122.8 117.4 31.8 24.1 1.8 11 10 A I E +aB 80 16A 0 68,-2.7 70,-3.1 -2,-0.4 5,-0.2 -0.736 34.2 175.9 -89.9 85.4 33.5 20.9 2.9 12 11 A G - 0 0 6 3,-1.8 69,-0.1 -2,-1.3 -2,-0.0 -0.098 43.9 -96.1 -88.5-175.2 30.3 18.9 3.1 13 12 A T S S+ 0 0 53 1,-0.2 3,-0.1 67,-0.1 -1,-0.1 0.893 118.8 17.8 -72.5 -38.7 29.6 15.3 3.9 14 13 A T S S+ 0 0 79 1,-0.2 21,-2.3 20,-0.1 2,-0.3 0.598 129.8 4.8-112.6 -11.1 29.3 14.1 0.3 15 14 A E E - C 0 34A 64 19,-0.3 -3,-1.8 2,-0.0 2,-0.6 -0.997 60.7-113.5-163.3 166.0 31.0 16.8 -1.7 16 15 A V E -BC 11 33A 0 17,-3.2 17,-2.2 -2,-0.3 2,-0.3 -0.932 31.7-169.6-106.9 117.7 33.0 20.1 -1.8 17 16 A K E +BC 10 32A 43 -7,-1.7 -7,-2.5 -2,-0.6 2,-0.3 -0.804 11.1 170.4-104.4 149.1 31.1 23.0 -3.3 18 17 A A E +BC 9 31A 2 13,-1.8 13,-2.3 -2,-0.3 2,-0.3 -0.991 10.6 170.0-155.9 159.2 32.8 26.3 -4.2 19 18 A A E -B 8 0A 0 -11,-1.8 -11,-2.7 -2,-0.3 2,-0.6 -0.965 34.4-116.9-165.5 154.0 32.2 29.6 -5.9 20 19 A L E -BC 7 28A 0 8,-3.0 8,-3.2 -2,-0.3 2,-0.5 -0.911 35.2-147.5 -97.1 122.3 33.8 33.0 -6.4 21 20 A A E -BC 6 27A 1 -15,-2.8 -15,-1.5 -2,-0.6 6,-0.2 -0.786 6.5-154.8 -97.3 122.8 31.5 35.6 -4.9 22 21 A D > - 0 0 29 4,-2.4 3,-1.0 -2,-0.5 -17,-0.1 -0.236 34.9-101.6 -80.9-179.5 31.3 39.1 -6.4 23 22 A R T 3 S+ 0 0 175 -19,-0.3 -1,-0.1 1,-0.2 -18,-0.1 0.698 118.4 61.9 -77.9 -15.8 30.3 42.2 -4.4 24 23 A D T 3 S- 0 0 105 2,-0.1 -1,-0.2 439,-0.1 443,-0.2 0.354 123.7 -98.7 -89.7 4.5 26.8 42.1 -5.9 25 24 A G S < S+ 0 0 7 -3,-1.0 2,-0.3 1,-0.3 -2,-0.1 0.575 74.9 147.8 89.0 11.8 26.1 38.7 -4.4 26 25 A G - 0 0 12 441,-0.0 -4,-2.4 1,-0.0 2,-0.6 -0.586 38.8-147.9 -80.0 139.7 26.8 36.8 -7.6 27 26 A L E +C 21 0A 18 -2,-0.3 3,-0.2 -6,-0.2 2,-0.2 -0.940 26.1 178.7-111.3 114.4 28.3 33.3 -7.3 28 27 A H E +C 20 0A 72 -8,-3.2 -8,-3.0 -2,-0.6 3,-0.1 -0.700 50.6 23.9-118.2 163.0 30.6 32.5 -10.2 29 28 A F E S- 0 0 66 -2,-0.2 -1,-0.2 -10,-0.2 2,-0.1 0.934 79.1-160.4 51.4 51.4 32.8 29.7 -11.4 30 29 A Q E - 0 0 92 -3,-0.2 2,-0.3 -11,-0.1 -11,-0.2 -0.394 11.2-173.0 -68.2 138.1 30.8 27.2 -9.4 31 30 A R E -C 18 0A 63 -13,-2.3 -13,-1.8 -3,-0.1 2,-0.3 -0.931 16.3-170.1-134.6 156.9 32.5 23.9 -8.7 32 31 A S E -C 17 0A 58 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.964 2.4-177.6-149.2 125.2 31.7 20.6 -7.2 33 32 A I E -C 16 0A 25 -17,-2.2 -17,-3.2 -2,-0.3 2,-0.2 -0.997 24.9-131.6-123.4 129.0 34.1 17.8 -6.2 34 33 A A E -C 15 0A 82 -2,-0.4 2,-0.4 -19,-0.2 -19,-0.3 -0.547 16.7-151.9 -82.9 143.1 32.7 14.5 -4.8 35 34 A L - 0 0 21 -21,-2.3 2,-0.3 -2,-0.2 -1,-0.0 -0.880 10.8-129.3-112.8 146.0 34.1 12.9 -1.7 36 35 A E - 0 0 117 -2,-0.4 2,-0.4 12,-0.1 12,-0.3 -0.658 15.6-151.5 -92.3 148.5 34.1 9.3 -0.8 37 36 A T - 0 0 58 -2,-0.3 2,-0.3 10,-0.1 3,-0.3 -0.957 8.2-149.1-119.1 140.2 32.9 7.9 2.5 38 37 A Y B +G 46 0B 53 8,-2.9 8,-2.1 -2,-0.4 3,-0.1 -0.800 64.4 62.2-111.9 148.6 34.2 4.7 4.2 39 38 A G S > S- 0 0 19 -2,-0.3 3,-2.5 6,-0.2 -1,-0.2 0.187 81.2-123.7 126.6 -17.0 32.4 2.2 6.5 40 39 A D T 3 - 0 0 148 -3,-0.3 5,-0.1 1,-0.3 -1,-0.1 0.750 66.0 -72.0 50.1 27.8 29.6 0.9 4.2 41 40 A G T 3 S+ 0 0 74 3,-0.5 -1,-0.3 1,-0.1 4,-0.1 0.700 107.1 121.5 62.5 22.9 27.1 2.0 6.9 42 41 A N S < S- 0 0 136 -3,-2.5 -2,-0.1 2,-0.3 -1,-0.1 0.202 97.8 -68.1 -96.7 13.1 28.2 -0.8 9.2 43 42 A G S S+ 0 0 31 1,-0.5 61,-0.6 -4,-0.0 62,-0.2 -0.423 110.3 87.1 135.5 -64.3 29.2 1.5 12.1 44 43 A P - 0 0 33 0, 0.0 -1,-0.5 0, 0.0 -3,-0.5 -0.422 46.7-174.3 -68.2 142.7 32.3 3.5 11.0 45 44 A V + 0 0 24 55,-0.1 55,-3.3 -2,-0.1 2,-0.3 -0.816 26.4 152.8-137.2 99.0 31.8 6.7 9.0 46 45 A E E -GH 38 99B 26 -8,-2.1 -8,-2.9 -2,-0.3 2,-0.3 -0.859 25.1-170.8-129.7 158.9 35.2 8.0 7.9 47 46 A Q E - H 0 98B 1 51,-2.0 51,-2.8 -2,-0.3 2,-0.7 -0.976 34.4-107.9-141.0 156.1 36.9 10.1 5.2 48 47 A D >> - 0 0 54 -2,-0.3 3,-2.0 -12,-0.3 4,-0.6 -0.784 25.5-149.7 -84.6 115.1 40.5 10.9 4.3 49 48 A A H >> S+ 0 0 3 -2,-0.7 3,-1.3 1,-0.3 4,-1.1 0.825 93.2 66.5 -56.3 -33.6 41.1 14.4 5.3 50 49 A G H 3> S+ 0 0 30 1,-0.3 4,-3.1 2,-0.2 -1,-0.3 0.790 90.0 66.1 -58.7 -28.6 43.6 14.9 2.5 51 50 A D H <> S+ 0 0 49 -3,-2.0 4,-2.3 1,-0.2 -1,-0.3 0.861 96.3 56.0 -60.3 -36.4 40.7 14.5 0.1 52 51 A W H <>S+ 0 0 0 -4,-1.3 5,-2.1 -3,-0.2 3,-1.4 0.943 110.3 44.0 -76.1 -49.2 39.8 28.6 -11.5 64 63 A W H ><5S+ 0 0 53 -4,-2.5 3,-1.7 1,-0.3 -2,-0.2 0.940 114.0 52.0 -61.9 -42.3 43.2 29.9 -12.6 65 64 A Q T 3<5S+ 0 0 157 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.509 101.5 62.2 -74.0 -1.1 42.9 27.8 -15.7 66 65 A S T < 5S- 0 0 60 -3,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.122 129.7 -92.9-105.5 19.4 39.5 29.3 -16.4 67 66 A G T < 5S+ 0 0 72 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.515 78.4 145.1 87.5 6.8 41.1 32.7 -16.7 68 67 A V < - 0 0 13 -5,-2.1 2,-0.7 -6,-0.1 -1,-0.3 -0.629 45.7-136.3 -80.7 133.9 40.7 33.8 -13.1 69 68 A D > - 0 0 60 -2,-0.3 3,-2.9 1,-0.1 4,-0.3 -0.802 5.8-148.6 -92.5 112.5 43.4 36.0 -11.7 70 69 A A G > S+ 0 0 11 -2,-0.7 3,-1.0 1,-0.3 161,-0.4 0.701 94.8 65.7 -56.5 -20.4 44.2 34.8 -8.1 71 70 A R G 3 S+ 0 0 154 1,-0.2 -1,-0.3 159,-0.1 159,-0.0 0.716 92.3 61.9 -73.2 -19.5 45.1 38.3 -7.1 72 71 A R G < S+ 0 0 69 -3,-2.9 -67,-2.8 -68,-0.1 2,-0.8 0.470 81.6 93.2 -85.9 -2.8 41.5 39.4 -7.6 73 72 A V E < -a 5 0A 4 -3,-1.0 -67,-0.2 -4,-0.3 158,-0.2 -0.850 55.8-178.8 -90.9 111.9 40.5 36.9 -4.9 74 73 A S E + 0 0 33 -69,-2.4 2,-0.3 -2,-0.8 -68,-0.2 0.580 60.0 7.0 -96.4 -12.9 40.6 39.1 -1.8 75 74 A A E -a 6 0A 1 -70,-0.6 -68,-3.0 159,-0.1 2,-0.4 -0.969 56.4-142.2-165.5 154.7 39.7 36.5 0.7 76 75 A I E +ad 7 236A 0 159,-2.7 161,-2.7 -2,-0.3 2,-0.3 -0.976 25.8 168.7-121.6 131.9 39.1 32.8 1.3 77 76 A V E -a 8 0A 0 -70,-2.6 -68,-1.5 -2,-0.4 2,-0.3 -0.995 8.5-170.0-148.1 140.0 36.4 31.5 3.6 78 77 A L E -a 9 0A 0 159,-0.4 162,-0.9 -2,-0.3 2,-0.3 -0.922 14.2-170.8-131.3 154.4 35.0 28.1 4.2 79 78 A S E +ae 10 240A 0 -70,-2.5 -68,-2.7 -2,-0.3 2,-0.3 -0.808 27.8 139.1-122.0 172.5 32.2 26.2 5.9 80 79 A G E -ae 11 241A 0 160,-0.6 162,-2.5 -70,-0.3 163,-0.3 -0.991 47.3 -16.0 177.7-172.1 31.9 22.4 6.3 81 80 A Q - 0 0 3 -70,-3.1 79,-1.5 -2,-0.3 80,-0.4 -0.187 57.4-148.7 -43.6 131.5 31.1 19.3 8.3 82 81 A X E +J 159 0C 32 77,-0.2 19,-0.4 1,-0.2 77,-0.2 -0.640 68.1 32.9 -98.3 162.6 30.8 20.0 12.0 83 82 A Q E S+ 0 0 10 75,-0.6 2,-0.2 -2,-0.2 76,-0.2 0.878 75.2 155.5 66.5 43.7 31.7 17.6 14.7 84 83 A N E - 0 0 0 74,-2.2 2,-0.5 -3,-0.3 16,-0.2 -0.620 37.7-141.8 -91.4 158.1 34.5 15.6 13.2 85 84 A F E +I 99 0B 1 14,-2.1 14,-2.7 -2,-0.2 73,-0.2 -0.987 30.4 163.5-116.3 118.8 37.2 13.8 15.0 86 85 A L E -J 157 0C 0 71,-1.6 71,-2.9 -2,-0.5 2,-0.5 -0.891 21.4-156.7-139.6 106.1 40.6 14.2 13.2 87 86 A P E -J 156 0C 0 0, 0.0 8,-3.1 0, 0.0 9,-0.6 -0.721 15.2-172.1 -85.8 124.3 43.9 13.4 15.0 88 87 A L E -JK 155 94C 0 67,-3.2 66,-3.4 -2,-0.5 67,-1.8 -0.869 14.1-137.7-116.4 151.0 47.0 15.0 13.7 89 88 A D > - 0 0 27 4,-2.5 3,-1.4 -2,-0.3 64,-0.1 -0.084 47.7 -78.4 -84.2-167.3 50.7 14.6 14.4 90 89 A Q T 3 S+ 0 0 136 62,-0.3 63,-0.1 1,-0.3 -1,-0.0 0.713 132.1 51.2 -69.1 -23.0 53.3 17.4 14.8 91 90 A D T 3 S- 0 0 109 2,-0.1 -1,-0.3 3,-0.0 -2,-0.0 0.171 121.0-107.3 -97.8 13.1 53.6 17.8 11.0 92 91 A H S < S+ 0 0 49 -3,-1.4 -2,-0.1 1,-0.2 78,-0.0 0.738 72.9 144.5 67.5 24.6 49.8 18.1 10.7 93 92 A E - 0 0 97 1,-0.1 -4,-2.5 2,-0.0 -1,-0.2 -0.786 55.7-104.5 -96.3 139.9 49.5 14.7 9.2 94 93 A P B -K 88 0C 47 0, 0.0 -6,-0.3 0, 0.0 3,-0.1 -0.309 21.9-166.2 -60.4 138.8 46.4 12.5 10.0 95 94 A L S S+ 0 0 23 -8,-3.1 2,-0.3 1,-0.3 -7,-0.1 0.426 79.0 7.3 -99.6 -3.6 47.0 9.7 12.4 96 95 A H S S- 0 0 42 -9,-0.6 -1,-0.3 53,-0.1 3,-0.1 -0.963 93.8 -80.1-167.5 157.4 43.6 8.2 11.5 97 96 A R - 0 0 87 -2,-0.3 2,-0.3 1,-0.1 -49,-0.2 -0.342 61.2 -91.4 -61.5 151.3 40.9 8.8 9.0 98 97 A A E -H 47 0B 0 -51,-2.8 -51,-2.0 -12,-0.1 2,-0.6 -0.534 37.5-142.3 -67.9 127.6 38.5 11.6 9.9 99 98 A V E -HI 46 85B 7 -14,-2.7 -14,-2.1 -2,-0.3 -53,-0.2 -0.852 21.4-138.7 -94.1 120.7 35.6 10.2 11.9 100 99 A L > - 0 0 4 -55,-3.3 3,-1.5 -2,-0.6 -55,-0.1 -0.236 19.8-105.3 -84.2 168.7 32.4 11.9 10.9 101 100 A Y T 3 S+ 0 0 93 -19,-0.4 -1,-0.1 1,-0.3 -18,-0.1 0.853 116.7 60.7 -60.7 -36.3 29.5 13.2 13.1 102 101 A S T 3 S+ 0 0 58 2,-0.0 2,-0.3 -57,-0.0 -1,-0.3 0.659 81.2 101.8 -73.0 -11.5 27.2 10.4 12.1 103 102 A D < + 0 0 1 -3,-1.5 35,-0.1 -58,-0.3 -4,-0.0 -0.579 40.9 166.2 -67.8 129.3 29.7 7.9 13.5 104 103 A K + 0 0 134 -61,-0.6 3,-0.2 -2,-0.3 29,-0.2 -0.106 26.5 127.3-140.4 36.0 28.3 6.7 16.9 105 104 A R + 0 0 81 -62,-0.2 2,-2.2 1,-0.2 3,-0.3 0.818 53.0 81.5 -63.7 -34.7 30.4 3.6 17.6 106 105 A P > + 0 0 2 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.217 48.1 142.0 -77.9 54.8 31.6 4.7 21.1 107 106 A L H > S+ 0 0 117 -2,-2.2 4,-1.8 -3,-0.2 5,-0.1 0.906 71.7 45.0 -56.1 -49.8 28.5 3.8 23.1 108 107 A K H > S+ 0 0 125 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.846 111.5 53.0 -69.0 -34.6 30.3 2.5 26.2 109 108 A E H > S+ 0 0 44 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.908 110.1 46.6 -68.6 -42.4 32.6 5.5 26.4 110 109 A A H X S+ 0 0 6 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.879 112.2 52.3 -65.4 -38.1 29.8 8.0 26.3 111 110 A E H X S+ 0 0 126 -4,-1.8 4,-2.1 -5,-0.2 -2,-0.2 0.918 111.2 47.0 -61.2 -43.7 28.0 6.0 28.9 112 111 A E H X S+ 0 0 73 -4,-2.2 4,-3.2 2,-0.2 5,-0.2 0.940 111.0 50.0 -66.1 -48.9 31.1 6.0 31.1 113 112 A I H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.3 0.917 112.1 47.9 -57.6 -46.1 31.7 9.7 30.7 114 113 A N H X S+ 0 0 40 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.886 114.2 47.0 -62.6 -39.4 28.1 10.6 31.6 115 114 A A H < S+ 0 0 80 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.930 113.5 47.8 -68.4 -44.7 28.2 8.3 34.6 116 115 A R H < S+ 0 0 142 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.903 127.1 24.4 -64.2 -42.1 31.5 9.6 35.8 117 116 A H H < S- 0 0 41 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.672 111.9-106.8 -99.3 -20.2 30.7 13.3 35.5 118 117 A G X - 0 0 23 -4,-2.3 4,-2.1 -5,-0.3 5,-0.2 0.395 14.6-120.3 91.5 125.5 26.9 13.3 35.7 119 118 A A H > S+ 0 0 35 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.864 115.0 52.0 -65.9 -35.0 24.7 13.9 32.7 120 119 A D H > S+ 0 0 105 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.889 109.7 49.0 -69.4 -40.2 23.1 17.0 34.4 121 120 A N H > S+ 0 0 112 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.902 114.5 45.5 -59.8 -46.4 26.6 18.5 35.1 122 121 A L H X S+ 0 0 2 -4,-2.1 4,-3.2 2,-0.2 5,-0.4 0.920 115.3 46.1 -65.2 -46.7 27.7 17.9 31.5 123 122 A W H X S+ 0 0 24 -4,-2.7 4,-3.2 1,-0.2 -2,-0.2 0.958 111.1 53.1 -60.8 -50.5 24.5 19.2 30.1 124 123 A S H < S+ 0 0 75 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.850 119.1 35.2 -53.4 -38.5 24.6 22.2 32.4 125 124 A A H < S+ 0 0 9 -4,-1.8 63,-0.3 -5,-0.1 -1,-0.2 0.836 126.9 34.5 -86.1 -35.7 28.2 23.0 31.3 126 125 A L H < S- 0 0 1 -4,-3.2 -3,-0.2 2,-0.2 -2,-0.2 0.702 82.7-148.7 -94.7 -21.8 28.1 22.1 27.6 127 126 A E S < S+ 0 0 5 -4,-3.2 160,-0.2 -5,-0.4 -4,-0.1 0.697 72.1 80.8 56.9 20.3 24.5 23.1 26.9 128 127 A N S S- 0 0 1 -6,-0.3 -1,-0.2 -5,-0.2 -2,-0.2 -0.917 90.5 -69.6-148.4 169.9 24.7 20.2 24.3 129 128 A P - 0 0 14 0, 0.0 2,-0.6 0, 0.0 155,-0.0 -0.371 27.1-155.8 -67.0 138.9 24.4 16.4 24.0 130 129 A X + 0 0 18 4,-0.1 2,-0.2 -2,-0.1 -16,-0.1 -0.913 44.9 133.4-106.8 99.0 27.1 14.1 25.4 131 130 A T S > S- 0 0 42 -2,-0.6 3,-2.1 -17,-0.0 -24,-0.0 -0.758 74.0 -79.5-136.8-178.9 26.6 11.0 23.2 132 131 A A T 3 S+ 0 0 8 1,-0.3 -27,-0.1 -2,-0.2 6,-0.1 0.767 126.9 57.4 -59.0 -25.1 28.5 8.4 21.2 133 132 A A T 3 S+ 0 0 5 -29,-0.2 -1,-0.3 -28,-0.1 -30,-0.1 0.655 85.5 104.6 -79.4 -16.9 28.8 10.9 18.4 134 133 A S S <> S- 0 0 3 -3,-2.1 4,-1.6 1,-0.1 49,-0.2 -0.272 79.9-118.6 -67.9 152.2 30.5 13.5 20.6 135 134 A I H > S+ 0 0 0 47,-1.5 4,-2.4 1,-0.2 5,-0.2 0.878 105.6 60.1 -66.2 -39.7 34.2 14.1 20.2 136 135 A L H > S+ 0 0 1 46,-0.6 4,-2.4 1,-0.2 5,-0.2 0.938 106.9 46.3 -54.5 -52.0 35.4 13.1 23.7 137 136 A P H > S+ 0 0 0 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.943 112.4 50.7 -53.7 -48.6 34.0 9.5 23.4 138 137 A K H X S+ 0 0 5 -4,-1.6 4,-1.8 1,-0.2 -2,-0.2 0.857 111.2 49.4 -58.9 -36.9 35.6 9.2 19.9 139 138 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.890 113.4 44.9 -67.6 -44.2 38.9 10.3 21.2 140 139 A V H X S+ 0 0 24 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.929 112.7 51.7 -61.3 -49.5 38.8 7.9 24.2 141 140 A F H X S+ 0 0 62 -4,-3.2 4,-1.0 -5,-0.2 -2,-0.2 0.881 113.7 45.6 -55.9 -39.5 37.7 5.1 21.9 142 141 A W H X S+ 0 0 6 -4,-1.8 4,-1.7 -5,-0.2 -1,-0.2 0.869 107.3 54.8 -76.8 -38.8 40.6 5.9 19.5 143 142 A R H < S+ 0 0 66 -4,-2.2 -1,-0.2 1,-0.2 7,-0.2 0.892 108.0 51.7 -60.2 -37.4 43.3 6.2 22.2 144 143 A A H < S+ 0 0 77 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.833 114.9 40.1 -72.4 -32.4 42.5 2.7 23.5 145 144 A S H < S+ 0 0 74 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.661 125.2 34.4 -91.6 -18.3 42.7 1.0 20.1 146 145 A F X + 0 0 95 -4,-1.7 4,-2.3 1,-0.1 -1,-0.2 -0.543 61.4 159.4-138.5 72.1 45.8 2.9 18.8 147 146 A P H > S+ 0 0 83 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.827 77.9 51.2 -65.9 -35.1 48.2 3.7 21.7 148 147 A Q H >> S+ 0 0 157 2,-0.2 3,-1.0 1,-0.2 4,-1.0 0.986 111.2 45.7 -66.4 -60.3 51.2 4.2 19.4 149 148 A A H >4 S+ 0 0 11 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.914 109.1 59.3 -46.8 -44.0 49.4 6.6 17.1 150 149 A F H >< S+ 0 0 55 -4,-2.3 3,-1.9 1,-0.3 -1,-0.3 0.856 95.9 61.0 -58.0 -37.0 48.2 8.3 20.2 151 150 A G H << S+ 0 0 47 -4,-1.5 -1,-0.3 -3,-1.0 -2,-0.2 0.814 105.4 49.0 -56.1 -29.2 51.7 9.0 21.4 152 151 A R T << S+ 0 0 133 -3,-1.6 -62,-0.3 -4,-1.0 -1,-0.3 0.406 83.1 127.2 -94.8 6.6 52.2 11.0 18.2 153 152 A L < + 0 0 8 -3,-1.9 -64,-0.2 -4,-0.3 3,-0.1 -0.422 16.1 150.2 -70.0 127.1 49.0 13.1 18.7 154 153 A R + 0 0 116 -66,-3.4 2,-0.3 1,-0.4 -65,-0.2 0.624 61.4 25.7-125.3 -24.2 49.5 16.8 18.6 155 154 A H E -J 88 0C 45 -67,-1.8 -67,-3.2 2,-0.0 2,-0.5 -0.997 55.7-152.1-144.8 143.2 46.3 18.4 17.3 156 155 A V E -J 87 0C 0 50,-2.3 2,-0.3 -2,-0.3 -17,-0.0 -0.946 14.2-156.3-120.5 109.0 42.6 17.5 17.3 157 156 A V E -J 86 0C 0 -71,-2.9 -71,-1.6 -2,-0.5 3,-0.1 -0.644 10.3-176.0 -84.6 139.3 40.6 18.9 14.4 158 157 A L E + 0 0 0 -2,-0.3 -74,-2.2 1,-0.2 -75,-0.6 0.418 65.1 40.4-120.8 -5.5 36.9 19.2 15.1 159 158 A G E >> S-J 82 0C 3 -76,-0.2 3,-1.0 -77,-0.2 4,-1.0 -0.991 74.4-127.3-144.1 141.9 35.5 20.5 11.7 160 159 A A H >> S+ 0 0 0 -79,-1.5 4,-1.2 -2,-0.3 3,-0.6 0.859 109.2 50.6 -55.6 -40.8 36.4 19.5 8.1 161 160 A K H 3> S+ 0 0 4 -80,-0.4 4,-2.1 1,-0.2 -1,-0.3 0.721 100.2 66.7 -76.4 -14.9 37.0 23.1 6.9 162 161 A D H <> S+ 0 0 3 -3,-1.0 4,-2.1 2,-0.2 11,-0.3 0.834 98.3 52.1 -69.5 -35.4 39.4 23.7 9.9 163 162 A Y H S+ 0 0 3 -4,-2.1 4,-1.9 1,-0.2 5,-0.5 0.914 110.6 50.4 -65.4 -37.5 42.3 26.2 7.0 166 165 A L H X5S+ 0 0 1 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.906 109.0 49.4 -62.7 -44.2 45.2 24.5 8.7 167 166 A R H <5S+ 0 0 58 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.862 115.6 46.3 -64.3 -30.9 46.7 23.3 5.4 168 167 A L H <5S+ 0 0 0 -4,-2.0 53,-2.1 -5,-0.2 -2,-0.2 0.799 130.4 13.2 -83.6 -32.5 46.3 26.9 4.1 169 168 A T H <5S- 0 0 14 -4,-1.9 50,-0.2 2,-0.2 -3,-0.2 0.593 90.4-123.2-121.0 -25.4 47.7 29.0 6.9 170 169 A G S < -l 211 0D 1 -2,-0.3 4,-2.5 35,-0.2 5,-0.2 -0.662 27.0-119.8 -99.0 155.3 34.5 28.5 15.2 176 175 A R H > S+ 0 0 46 35,-0.6 4,-2.3 -2,-0.2 113,-0.5 0.827 110.6 61.7 -64.2 -31.5 32.2 28.5 18.2 177 176 A T H > S+ 0 0 1 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.973 110.7 39.0 -59.7 -52.2 29.3 27.1 16.2 178 177 A N H >> S+ 0 0 2 1,-0.2 4,-0.8 2,-0.2 3,-0.7 0.903 110.9 59.0 -60.6 -43.8 31.2 24.0 15.5 179 178 A A H >X>S+ 0 0 0 -4,-2.5 3,-1.4 1,-0.3 5,-0.7 0.908 99.0 60.9 -52.2 -41.7 32.7 23.9 19.0 180 179 A S H ><5S+ 0 0 1 -4,-2.3 3,-0.9 1,-0.3 -1,-0.3 0.880 99.8 53.9 -51.8 -43.6 29.2 23.7 20.4 181 180 A T H <<5S+ 0 0 3 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.724 96.3 70.1 -67.5 -18.7 28.5 20.5 18.6 182 181 A T H <<5S- 0 0 0 -3,-1.4 -47,-1.5 -4,-0.8 -46,-0.6 0.725 92.7-130.8 -78.6 -23.7 31.6 18.7 20.0 183 182 A G T <<5S+ 0 0 0 -3,-0.9 -3,-0.1 -4,-0.5 -47,-0.1 0.814 90.3 91.1 71.2 31.1 30.5 18.4 23.7 184 183 A L < + 0 0 0 -5,-0.7 9,-3.3 -58,-0.1 2,-0.4 0.340 67.6 84.8-127.7 -2.6 33.9 19.9 24.6 185 184 A Y E -M 192 0E 6 -6,-0.5 7,-0.3 7,-0.3 -2,-0.1 -0.850 60.9-147.4-117.5 136.5 33.0 23.5 24.7 186 185 A R E >> -M 191 0E 55 5,-3.9 5,-1.5 -2,-0.4 4,-1.3 -0.851 7.5-168.6-101.5 106.8 31.5 25.8 27.5 187 186 A P T 45S+ 0 0 25 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.932 85.7 50.1 -56.6 -46.2 29.3 28.5 26.0 188 187 A K T 45S+ 0 0 112 -63,-0.3 -62,-0.1 1,-0.3 -63,-0.0 0.790 119.9 34.1 -68.1 -32.5 29.1 30.4 29.3 189 188 A D T 45S- 0 0 104 -3,-0.2 -1,-0.3 -64,-0.2 3,-0.1 0.528 104.3-132.8 -92.7 -10.5 32.8 30.5 30.1 190 189 A D T <5 + 0 0 71 -4,-1.3 2,-0.3 -3,-0.3 -2,-0.1 0.925 69.4 93.6 54.8 55.3 33.5 30.8 26.4 191 190 A A E - 0 0 9 -9,-3.3 4,-2.1 1,-0.2 5,-0.2 -0.559 48.4-177.6 -78.2 90.2 35.8 22.2 29.2 194 193 A V H > S+ 0 0 75 -2,-1.8 4,-2.6 1,-0.2 5,-0.3 0.921 73.9 45.6 -59.7 -53.3 39.2 22.1 31.0 195 194 A E H > S+ 0 0 100 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.854 113.1 52.3 -63.0 -32.2 38.4 19.8 33.9 196 195 A L H > S+ 0 0 0 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.895 113.0 43.0 -70.9 -41.4 36.7 17.3 31.6 197 196 A L H <>S+ 0 0 1 -4,-2.1 5,-2.6 1,-0.2 3,-0.5 0.862 116.3 48.4 -68.5 -38.3 39.6 17.1 29.2 198 197 A A H ><5S+ 0 0 62 -4,-2.6 3,-1.7 -5,-0.2 -2,-0.2 0.848 102.7 62.0 -71.5 -33.2 42.2 17.0 32.0 199 198 A D H 3<5S+ 0 0 60 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.723 108.2 43.9 -67.0 -21.4 40.2 14.3 33.8 200 199 A Y T 3<5S- 0 0 27 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.145 123.6-102.3-109.1 16.9 40.8 12.0 30.8 201 200 A G T < 5S+ 0 0 55 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.800 75.0 136.5 74.2 33.1 44.4 12.9 30.4 202 201 A F < - 0 0 9 -5,-2.6 -1,-0.2 -6,-0.1 -2,-0.1 -0.948 45.7-134.0-116.1 129.1 44.1 15.3 27.4 203 202 A S > - 0 0 59 -2,-0.4 3,-1.4 1,-0.1 4,-0.3 -0.398 16.0-126.6 -79.0 154.3 46.0 18.6 27.2 204 203 A L G > S+ 0 0 76 1,-0.3 3,-2.1 2,-0.2 -1,-0.1 0.771 104.4 77.1 -65.0 -24.9 44.5 21.9 26.1 205 204 A D G 3 S+ 0 0 133 1,-0.3 -1,-0.3 -50,-0.1 -2,-0.0 0.730 83.8 65.0 -58.9 -21.5 47.2 22.2 23.6 206 205 A L G < S+ 0 0 17 -3,-1.4 -50,-2.3 -51,-0.1 -1,-0.3 0.758 87.4 91.4 -71.9 -22.4 45.3 19.7 21.5 207 206 A X S < S- 0 0 17 -3,-2.1 2,-0.1 -4,-0.3 -35,-0.1 -0.425 77.9-120.0 -81.7 147.9 42.4 22.2 21.1 208 207 A P - 0 0 1 0, 0.0 -35,-0.3 0, 0.0 2,-0.3 -0.424 37.1 -98.7 -75.1 157.6 42.1 24.6 18.2 209 208 A R E -l 173 0D 183 -37,-2.0 -35,-2.2 -2,-0.1 2,-0.4 -0.594 39.0-117.5 -75.6 136.9 42.0 28.4 18.9 210 209 A L E +l 174 0D 22 -2,-0.3 2,-0.3 -37,-0.2 -35,-0.2 -0.649 42.0 173.5 -81.7 129.6 38.4 29.8 19.0 211 210 A L E -l 175 0D 21 -37,-2.4 -35,-0.6 -2,-0.4 6,-0.1 -0.950 35.6-107.9-136.9 150.7 37.7 32.5 16.4 212 211 A E > - 0 0 90 -2,-0.3 3,-0.8 -37,-0.1 26,-0.5 -0.507 36.7-116.8 -68.1 150.1 34.9 34.5 15.0 213 212 A P T 3 S+ 0 0 20 0, 0.0 26,-3.1 0, 0.0 25,-0.3 0.843 117.3 46.7 -53.4 -38.5 33.8 33.4 11.5 214 213 A G T 3 S+ 0 0 8 24,-0.2 2,-0.1 23,-0.2 26,-0.0 0.593 89.3 104.5 -85.6 -15.0 34.9 36.9 10.2 215 214 A E S < S- 0 0 80 -3,-0.8 23,-2.2 24,-0.1 2,-0.5 -0.427 78.0-114.9 -66.9 141.9 38.3 36.9 12.0 216 215 A Q E -F 237 0A 107 21,-0.2 21,-0.3 1,-0.2 3,-0.1 -0.657 21.5-165.4 -77.7 125.4 41.3 36.3 9.8 217 216 A V E - 0 0 10 19,-3.0 2,-0.3 -2,-0.5 -1,-0.2 0.858 61.6 -65.9 -75.6 -38.1 43.1 33.0 10.8 218 217 A G E -F 236 0A 4 18,-1.0 18,-2.4 -3,-0.1 -1,-0.4 -0.943 59.2 -75.2 171.9-174.2 46.2 33.9 8.9 219 218 A G E -F 235 0A 22 -2,-0.3 2,-0.1 16,-0.2 15,-0.1 -0.737 56.8 -83.1-104.6 158.4 47.3 34.4 5.3 220 219 A V - 0 0 2 14,-1.9 13,-2.3 11,-0.3 -51,-0.2 -0.424 55.0-128.0 -56.6 125.5 47.9 31.8 2.7 221 220 A S > - 0 0 39 -53,-2.1 4,-3.2 11,-0.2 5,-0.2 -0.281 18.1-106.8 -76.8 162.5 51.5 30.6 3.4 222 221 A A H > S+ 0 0 56 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.915 122.1 47.6 -53.7 -45.2 54.2 30.4 0.7 223 222 A L H > S+ 0 0 89 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.936 111.7 47.7 -65.0 -47.6 53.8 26.6 0.7 224 223 A A H >>S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.5 0.906 108.4 56.9 -63.7 -36.2 50.1 26.7 0.4 225 224 A A H X5S+ 0 0 18 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.917 108.2 47.2 -56.0 -41.8 50.5 29.2 -2.4 226 225 A R H <5S+ 0 0 185 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.833 114.6 47.1 -68.5 -31.1 52.6 26.7 -4.2 227 226 A Q H <5S+ 0 0 59 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.763 129.4 18.6 -80.5 -27.8 50.1 23.9 -3.6 228 227 A T H <5S- 0 0 8 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.699 93.6-121.6-117.3 -35.0 47.0 25.8 -4.6 229 228 A G << + 0 0 34 -4,-2.1 -4,-0.2 -5,-0.5 -159,-0.1 0.452 64.0 138.3 93.0 2.7 48.0 28.7 -6.7 230 229 A F - 0 0 5 -6,-0.4 2,-0.5 1,-0.1 -1,-0.3 -0.361 66.1 -94.0 -65.1 159.9 46.4 31.2 -4.3 231 230 A V > - 0 0 58 -161,-0.4 3,-2.4 -158,-0.2 -11,-0.3 -0.682 43.3-108.6 -78.7 124.0 48.4 34.4 -3.7 232 231 A S T 3 S+ 0 0 67 -2,-0.5 -11,-0.2 1,-0.3 -10,-0.1 -0.300 105.5 26.2 -48.4 127.1 50.5 34.1 -0.5 233 232 A G T 3 S+ 0 0 42 -13,-2.3 -1,-0.3 1,-0.4 -12,-0.1 0.233 79.4 147.1 95.9 -14.1 49.0 36.3 2.2 234 233 A T < - 0 0 10 -3,-2.4 -14,-1.9 -14,-0.2 -1,-0.4 -0.403 61.2-100.0 -48.2 126.3 45.5 36.2 0.8 235 234 A P E - F 0 219A 33 0, 0.0 -159,-2.7 0, 0.0 2,-0.6 -0.278 33.3-161.0 -55.2 128.5 43.3 36.5 3.9 236 235 A V E -dF 76 218A 0 -18,-2.4 -19,-3.0 -161,-0.2 -18,-1.0 -0.965 12.3-155.9-111.2 112.2 41.9 33.2 5.2 237 236 A L E - F 0 216A 8 -161,-2.7 -159,-0.4 -2,-0.6 -21,-0.2 -0.411 22.9-118.6 -80.0 162.2 38.9 33.8 7.4 238 237 A C - 0 0 1 -23,-2.2 -24,-0.2 -26,-0.5 -63,-0.1 0.906 44.6-177.5 -69.1 -40.4 37.8 31.4 10.0 239 238 A G - 0 0 0 -26,-3.1 2,-0.3 -24,-0.2 -160,-0.2 -0.351 20.1-103.4 73.1-163.1 34.3 30.8 8.5 240 239 A L E -e 79 0A 0 -162,-0.9 -160,-0.6 -65,-0.1 5,-0.2 -0.996 33.1 -65.2-159.4 166.7 31.9 28.5 10.3 241 240 A G E > -e 80 0A 2 -2,-0.3 4,-2.0 -162,-0.2 3,-0.3 -0.073 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