==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 04-AUG-09 3IJQ . COMPND 2 MOLECULE: MUCONATE CYCLOISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,T.LUKK,J.A.GERLT,S.C.ALMO . 678 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25368.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 452 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 9.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 38 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.5 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 5 0 0 0 2 3 5 2 1 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 6 3 4 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 . 6 0 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 4 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 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 46 A M 0 0 26 0, 0.0 2,-0.5 0, 0.0 34,-0.2 0.000 360.0 360.0 360.0 150.7 18.5 -5.6 22.6 2 47 A K E -A 34 0A 119 32,-1.7 32,-3.1 65,-0.1 2,-0.5 -0.929 360.0-160.3-114.3 130.4 16.0 -3.5 20.5 3 48 A M E +A 33 0A 30 -2,-0.5 2,-0.3 30,-0.2 30,-0.2 -0.929 11.7 177.7-111.6 127.2 17.1 -1.0 17.9 4 49 A T E +A 32 0A 76 28,-2.6 28,-2.7 -2,-0.5 2,-0.3 -0.886 2.8 176.5-122.4 155.8 14.7 1.7 16.7 5 50 A F E +A 31 0A 40 -2,-0.3 26,-0.2 26,-0.2 38,-0.0 -0.962 6.3 178.9-162.1 142.1 15.5 4.5 14.2 6 51 A F E -A 30 0A 77 24,-2.0 24,-2.7 -2,-0.3 2,-0.0 -0.988 37.7 -92.4-146.2 152.0 13.6 7.3 12.5 7 52 A P E +A 29 0A 66 0, 0.0 22,-0.3 0, 0.0 2,-0.2 -0.358 36.8 179.3 -64.4 141.5 14.5 10.1 10.0 8 53 A Y - 0 0 59 20,-3.9 2,-0.1 18,-0.1 -2,-0.0 -0.674 16.5-150.6-147.7 85.2 15.5 13.4 11.5 9 54 A E - 0 0 84 -2,-0.2 2,-0.4 18,-0.1 36,-0.0 -0.350 15.5-132.0 -61.3 131.6 16.3 16.1 9.0 10 55 A L E -C 26 0B 0 16,-2.6 16,-1.6 273,-0.1 2,-0.7 -0.719 11.2-146.1 -88.2 132.0 18.9 18.6 10.2 11 56 A K E -C 25 0B 93 -2,-0.4 300,-3.3 14,-0.2 301,-0.4 -0.886 16.4-140.7 -99.7 115.9 18.0 22.2 9.6 12 57 A L E -D 310 0C 15 12,-1.8 298,-0.3 -2,-0.7 297,-0.1 -0.531 9.4-133.8 -77.9 141.2 21.1 24.3 9.0 13 58 A R E S+ 0 0 111 296,-3.0 2,-0.3 -2,-0.2 -1,-0.1 0.873 88.2 6.7 -60.6 -37.8 21.4 27.7 10.5 14 59 A H E S- 0 0 126 295,-0.5 2,-0.1 9,-0.1 9,-0.1 -0.916 102.8 -66.6-141.0 166.0 22.6 29.2 7.2 15 60 A V E - 0 0 93 -2,-0.3 2,-0.5 1,-0.1 9,-0.2 -0.352 51.3-151.2 -56.3 119.9 23.0 28.1 3.6 16 61 A F E -C 23 0B 23 7,-3.5 7,-2.7 -2,-0.1 2,-0.4 -0.861 15.2-171.7 -99.4 128.3 25.8 25.5 3.7 17 62 A T E +C 22 0B 61 -2,-0.5 2,-0.4 5,-0.3 5,-0.3 -0.976 13.3 173.7-128.3 132.2 27.8 25.3 0.5 18 63 A V E > -C 21 0B 18 3,-2.9 3,-3.5 -2,-0.4 2,-0.4 -0.999 67.5 -40.7-135.0 128.5 30.5 22.8 -0.6 19 64 A A T 3 S- 0 0 82 -2,-0.4 -2,-0.0 1,-0.3 162,-0.0 -0.380 127.9 -25.3 56.7-109.3 32.1 22.7 -4.0 20 65 A T T 3 S+ 0 0 141 -2,-0.4 2,-0.6 -3,-0.0 -1,-0.3 0.303 120.2 97.1-114.6 5.4 29.1 23.4 -6.2 21 66 A Y E < +C 18 0B 92 -3,-3.5 -3,-2.9 28,-0.0 2,-0.4 -0.862 46.0 177.4-106.6 117.9 26.4 22.1 -3.8 22 67 A S E +C 17 0B 59 -2,-0.6 2,-0.3 -5,-0.3 -5,-0.3 -0.890 9.6 157.9-114.3 144.8 24.5 24.4 -1.5 23 68 A R E -C 16 0B 11 -7,-2.7 -7,-3.5 -2,-0.4 -9,-0.1 -0.960 38.7-150.5-156.3 169.1 21.8 23.3 0.9 24 69 A T E S+ 0 0 75 -2,-0.3 -12,-1.8 -9,-0.2 2,-0.3 0.145 83.9 43.5-130.4 13.6 20.0 24.4 4.1 25 70 A T E -C 11 0B 39 -14,-0.2 -14,-0.2 -9,-0.1 -9,-0.1 -0.920 63.8-147.4-149.0 170.5 19.2 20.9 5.3 26 71 A T E -C 10 0B 0 -16,-1.6 -16,-2.6 -2,-0.3 -18,-0.1 -0.908 23.4-120.8-151.3 119.8 20.8 17.5 5.8 27 72 A P + 0 0 24 0, 0.0 19,-3.0 0, 0.0 2,-0.3 -0.352 46.1 167.8 -57.0 135.3 19.2 14.0 5.5 28 73 A D E - B 0 45A 0 17,-0.2 -20,-3.9 256,-0.0 2,-0.4 -0.992 27.5-152.8-155.6 142.4 19.8 12.3 8.9 29 74 A V E -AB 7 44A 0 15,-2.5 15,-1.9 -2,-0.3 2,-0.5 -0.983 11.9-147.9-122.8 130.3 18.6 9.3 10.7 30 75 A Q E -AB 6 43A 1 -24,-2.7 -24,-2.0 -2,-0.4 2,-0.3 -0.836 16.8-165.0 -98.2 130.6 18.5 9.0 14.5 31 76 A V E -AB 5 42A 1 11,-2.1 11,-2.9 -2,-0.5 2,-0.4 -0.853 9.0-171.4-117.1 149.9 19.1 5.5 16.1 32 77 A E E -AB 4 41A 42 -28,-2.7 -28,-2.6 -2,-0.3 2,-0.5 -0.995 5.4-163.4-140.8 132.3 18.5 4.1 19.5 33 78 A I E -AB 3 40A 0 7,-2.3 7,-2.5 -2,-0.4 2,-0.3 -0.971 12.2-160.7-120.6 119.2 19.6 0.8 21.0 34 79 A E E +AB 2 39A 66 -32,-3.1 -32,-1.7 -2,-0.5 2,-0.3 -0.780 16.0 166.6-103.0 141.2 17.9 -0.4 24.2 35 80 A Y E > S- B 0 38A 46 3,-2.0 3,-3.2 -2,-0.3 -2,-0.0 -0.905 71.9 -25.3-154.9 119.5 19.1 -3.1 26.6 36 81 A E T 3 S- 0 0 147 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.865 127.7 -46.4 40.8 51.4 17.8 -3.8 30.1 37 82 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.410 114.3 116.9 77.5 -3.1 16.5 -0.2 30.4 38 83 A V E < -B 35 0A 39 -3,-3.2 -3,-2.0 2,-0.0 2,-0.5 -0.837 48.8-156.3-101.5 136.7 19.7 1.4 29.1 39 84 A T E -B 34 0A 39 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.942 5.9-164.3-118.6 127.8 19.6 3.4 25.9 40 85 A G E -B 33 0A 0 -7,-2.5 -7,-2.3 -2,-0.5 2,-0.4 -0.890 16.8-139.3-106.3 135.1 22.5 4.2 23.5 41 86 A Y E +B 32 0A 27 -2,-0.4 2,-0.3 -9,-0.2 61,-0.2 -0.790 22.7 176.4 -99.6 136.5 22.1 7.0 21.0 42 87 A G E -B 31 0A 0 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.3 -0.833 6.5-165.3-128.9 167.8 23.4 6.7 17.4 43 88 A E E -B 30 0A 0 -2,-0.3 2,-0.4 -13,-0.2 -13,-0.2 -0.996 13.3-161.3-157.1 150.0 23.2 8.9 14.3 44 89 A A E -B 29 0A 0 -15,-1.9 -15,-2.5 -2,-0.3 2,-0.4 -0.989 11.8-167.6-134.7 120.6 23.8 8.9 10.6 45 90 A S E -B 28 0A 1 -2,-0.4 -17,-0.2 -17,-0.2 7,-0.1 -0.926 2.2-167.9-109.6 136.4 24.3 12.1 8.7 46 91 A M - 0 0 2 -19,-3.0 8,-0.1 -2,-0.4 5,-0.1 -0.684 13.1-154.5-130.3 83.1 24.1 12.1 5.0 47 92 A P > - 0 0 2 0, 0.0 3,-2.2 0, 0.0 2,-1.3 -0.383 34.0-122.2 -53.2 118.2 25.3 15.1 3.0 48 93 A P T 3 S+ 0 0 53 0, 0.0 3,-0.1 0, 0.0 -22,-0.0 0.271 108.3 60.8 -50.8 14.1 23.1 14.6 -0.1 49 94 A Y T 3 S+ 0 0 86 -2,-1.3 -28,-0.0 1,-0.1 -3,-0.0 0.126 87.7 72.9-127.4 16.2 26.3 14.5 -2.2 50 95 A L S < S- 0 0 82 -3,-2.2 2,-0.2 2,-0.3 3,-0.1 0.046 108.0-103.0-120.2 23.7 27.9 11.5 -0.5 51 96 A G S S+ 0 0 74 1,-0.2 2,-0.2 -3,-0.1 5,-0.1 0.024 87.5 95.9 85.7 -29.6 25.8 8.7 -1.9 52 97 A E + 0 0 21 -5,-0.3 -2,-0.3 -2,-0.2 2,-0.3 -0.614 45.9 179.7 -98.5 159.7 23.6 7.8 1.1 53 98 A T > - 0 0 66 -2,-0.2 4,-2.5 -3,-0.1 5,-0.3 -0.864 49.6 -89.2-144.5 176.4 20.0 9.1 1.7 54 99 A V H > S+ 0 0 52 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 0.851 129.0 48.2 -59.3 -31.6 17.2 8.7 4.2 55 100 A E H > S+ 0 0 141 2,-0.2 4,-3.1 3,-0.2 5,-0.3 0.970 109.7 46.2 -73.4 -57.6 16.2 5.8 2.1 56 101 A S H > S+ 0 0 32 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.920 119.1 44.7 -51.9 -46.0 19.5 3.9 1.7 57 102 A V H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.946 113.4 47.9 -64.8 -50.9 20.1 4.3 5.4 58 103 A M H X S+ 0 0 40 -4,-2.2 4,-1.1 -5,-0.3 -2,-0.2 0.885 114.6 47.0 -59.0 -40.5 16.5 3.4 6.5 59 104 A N H X S+ 0 0 64 -4,-3.1 4,-1.1 2,-0.2 3,-0.2 0.924 112.7 48.6 -68.7 -43.7 16.6 0.3 4.3 60 105 A F H >X S+ 0 0 2 -4,-2.4 3,-1.6 -5,-0.3 4,-0.5 0.969 109.8 51.7 -59.7 -52.5 20.0 -0.8 5.4 61 106 A L H >< S+ 0 0 1 -4,-3.0 3,-0.7 1,-0.3 -1,-0.2 0.777 105.5 57.0 -55.2 -27.4 19.1 -0.3 9.1 62 107 A K H 3< S+ 0 0 133 -4,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.772 100.3 57.5 -75.0 -25.2 16.0 -2.5 8.4 63 108 A K H << S+ 0 0 129 -3,-1.6 2,-0.5 -4,-1.1 -1,-0.2 0.546 88.9 99.7 -79.2 -7.7 18.4 -5.3 7.2 64 109 A V << - 0 0 16 -3,-0.7 2,-0.6 -4,-0.5 -61,-0.1 -0.714 55.2-167.5 -88.4 122.2 20.1 -5.1 10.6 65 110 A N + 0 0 71 -2,-0.5 -3,-0.1 1,-0.1 -2,-0.0 -0.924 22.6 154.6-110.5 111.3 19.1 -7.8 13.2 66 111 A L > + 0 0 6 -2,-0.6 3,-2.4 -65,-0.1 -1,-0.1 0.595 60.8 78.4-107.9 -18.5 20.3 -7.0 16.7 67 112 A E T 3 S+ 0 0 128 1,-0.3 -1,-0.1 -64,-0.1 -65,-0.1 0.715 85.7 66.4 -65.0 -16.2 17.7 -9.0 18.7 68 113 A Q T 3 S+ 0 0 105 1,-0.0 2,-0.6 2,-0.0 -1,-0.3 0.563 90.2 80.7 -77.4 -9.4 19.7 -12.1 17.8 69 114 A F < + 0 0 30 -3,-2.4 -1,-0.0 -68,-0.2 -3,-0.0 -0.891 52.8 178.1-104.9 120.3 22.5 -10.5 19.9 70 115 A S + 0 0 101 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.1 0.539 69.6 57.8 -94.8 -9.1 22.1 -11.0 23.7 71 116 A D > - 0 0 52 1,-0.1 3,-1.6 3,-0.1 -1,-0.2 -0.900 57.7-166.9-132.6 106.2 25.4 -9.3 24.6 72 117 A P T 3 S+ 0 0 0 0, 0.0 32,-0.2 0, 0.0 -1,-0.1 0.742 84.1 71.2 -57.3 -28.1 26.1 -5.6 23.7 73 118 A F T 3 S+ 0 0 88 1,-0.2 2,-2.8 2,-0.1 3,-0.3 0.700 70.9 90.3 -67.1 -19.4 29.7 -5.9 24.6 74 119 A Q <> + 0 0 87 -3,-1.6 4,-2.6 1,-0.2 5,-0.2 -0.328 47.0 150.5 -78.3 64.1 30.5 -8.1 21.6 75 120 A L H > + 0 0 6 -2,-2.8 4,-2.1 2,-0.2 5,-0.3 0.813 65.8 55.9 -65.4 -33.5 31.3 -5.1 19.4 76 121 A E H > S+ 0 0 94 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.974 114.5 37.2 -63.8 -55.4 33.8 -7.0 17.3 77 122 A D H > S+ 0 0 101 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.926 120.3 47.3 -62.7 -48.0 31.2 -9.7 16.3 78 123 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -3,-0.2 0.947 114.8 42.4 -62.1 -53.0 28.3 -7.4 16.0 79 124 A L H X S+ 0 0 25 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.775 112.5 55.4 -68.1 -23.4 29.9 -4.6 14.0 80 125 A S H X S+ 0 0 70 -4,-1.4 4,-1.3 -5,-0.3 -1,-0.2 0.886 109.1 48.1 -72.9 -37.3 31.5 -7.2 11.8 81 126 A Y H X S+ 0 0 50 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.888 111.5 50.0 -67.3 -40.0 28.1 -8.6 11.1 82 127 A V H >< S+ 0 0 3 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.899 109.2 51.0 -65.8 -41.4 26.7 -5.2 10.4 83 128 A D H >< S+ 0 0 54 -4,-2.1 3,-1.0 1,-0.2 -1,-0.2 0.803 104.3 58.7 -67.2 -27.4 29.6 -4.4 7.9 84 129 A S H 3< S+ 0 0 86 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.685 85.3 79.8 -75.7 -17.6 28.9 -7.7 6.1 85 130 A L T << S- 0 0 48 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.1 0.562 110.8 -7.7 -67.3 -8.7 25.3 -6.7 5.4 86 131 A S < - 0 0 19 -3,-1.0 -1,-0.1 -4,-0.2 -26,-0.0 -0.949 64.9-111.2-177.6 161.0 26.5 -4.5 2.5 87 132 A P S S- 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.704 99.7 -0.2 -76.8 -23.3 29.6 -3.1 0.7 88 133 A K + 0 0 149 1,-0.1 5,-0.1 -3,-0.1 -2,-0.1 0.134 67.4 122.3-128.9-114.8 29.1 0.6 1.6 89 134 A D > + 0 0 34 1,-0.1 4,-2.4 3,-0.1 5,-0.2 0.843 35.6 163.2 45.8 42.5 26.4 2.3 3.6 90 135 A T H > + 0 0 18 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.876 68.2 51.6 -58.4 -41.1 29.1 3.6 6.0 91 136 A A H > S+ 0 0 2 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.937 111.3 46.4 -62.5 -48.3 26.9 6.3 7.5 92 137 A A H > S+ 0 0 0 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.902 115.6 47.8 -60.1 -40.9 24.1 3.9 8.3 93 138 A K H X S+ 0 0 3 -4,-2.4 4,-2.4 1,-0.2 3,-0.4 0.914 106.6 56.1 -65.7 -43.6 26.7 1.5 9.7 94 139 A A H X S+ 0 0 0 -4,-3.2 4,-3.1 1,-0.2 166,-0.3 0.830 101.6 59.5 -58.1 -31.6 28.3 4.3 11.8 95 140 A A H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.895 107.2 43.8 -65.0 -42.9 24.9 4.9 13.4 96 141 A V H X S+ 0 0 0 -4,-1.1 4,-2.5 -3,-0.4 -2,-0.2 0.911 114.3 51.2 -68.6 -42.5 24.8 1.4 14.7 97 142 A D H X S+ 0 0 2 -4,-2.4 4,-2.2 161,-0.2 5,-0.2 0.954 111.8 47.3 -58.2 -49.8 28.4 1.6 15.9 98 143 A I H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.922 112.6 46.9 -60.8 -47.0 27.8 4.9 17.6 99 144 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.912 112.0 52.2 -62.2 -42.6 24.6 3.8 19.5 100 145 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.883 110.0 47.7 -61.3 -39.9 26.4 0.5 20.5 101 146 A H H X S+ 0 0 2 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.909 110.8 51.7 -68.7 -39.1 29.4 2.4 22.0 102 147 A D H X S+ 0 0 0 -4,-2.3 4,-2.5 -61,-0.2 -2,-0.2 0.964 112.7 46.0 -60.5 -49.8 27.1 4.8 23.8 103 148 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.939 114.3 46.7 -55.8 -54.0 25.2 1.8 25.3 104 149 A V H X S+ 0 0 4 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.875 112.0 50.8 -58.8 -40.3 28.4 -0.1 26.2 105 150 A G H X>S+ 0 0 0 -4,-2.8 5,-2.3 1,-0.2 4,-1.6 0.924 110.2 50.2 -63.8 -42.6 29.9 3.0 27.8 106 151 A K H <5S+ 0 0 57 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.889 109.8 49.8 -61.8 -41.8 26.7 3.5 29.8 107 152 A L H <5S+ 0 0 54 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.835 115.3 44.1 -66.9 -33.2 26.8 -0.1 31.0 108 153 A L H <5S- 0 0 95 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.692 109.3-128.0 -83.1 -19.1 30.4 0.3 32.0 109 154 A G T <5S+ 0 0 51 -4,-1.6 -3,-0.2 1,-0.2 -4,-0.1 0.844 70.4 103.2 75.6 36.0 29.7 3.7 33.6 110 155 A A S > -e 332 0D 5 0, 0.0 4,-2.1 0, 0.0 3,-0.5 -0.443 35.8-118.1 -74.4 154.5 33.0 7.8 28.7 112 157 A W H 3> S+ 0 0 21 220,-2.0 4,-2.8 1,-0.2 6,-0.2 0.829 112.1 62.1 -68.2 -28.4 34.9 6.3 25.8 113 158 A Y H 34>S+ 0 0 17 219,-0.3 5,-3.3 1,-0.2 -1,-0.2 0.879 110.6 43.2 -61.4 -32.4 37.8 8.7 26.0 114 159 A K H X45S+ 0 0 134 -3,-0.5 3,-1.7 3,-0.2 -2,-0.2 0.892 111.0 51.9 -78.2 -43.2 38.4 7.2 29.5 115 160 A I H 3<5S+ 0 0 60 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.901 110.8 50.4 -59.9 -37.8 37.8 3.6 28.4 116 161 A W T 3<5S- 0 0 38 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.448 118.4-118.4 -79.2 -0.7 40.4 4.3 25.7 117 162 A G T < 5 + 0 0 64 -3,-1.7 -3,-0.2 1,-0.2 2,-0.2 0.721 61.0 148.2 72.1 25.6 42.7 5.6 28.4 118 163 A L < - 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0 0 2 24,-0.7 6,-0.1 1,-0.1 -26,-0.0 -0.171 55.5-179.3 -47.2 115.1 45.1 22.7 -7.1 185 230 A K + 0 0 129 24,-0.1 -1,-0.1 4,-0.0 2,-0.1 0.951 60.9 70.9 -83.7 -58.7 45.7 20.7 -10.3 186 231 A D S > S- 0 0 88 1,-0.2 4,-1.4 2,-0.1 5,-0.1 -0.424 73.1-147.7 -62.7 130.6 49.3 21.6 -11.2 187 232 A R H > S+ 0 0 91 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.824 99.9 45.7 -70.8 -32.6 51.6 20.0 -8.7 188 233 A Q H > S+ 0 0 82 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.858 110.7 55.4 -75.9 -35.6 54.1 22.8 -8.9 189 234 A Y H > S+ 0 0 93 1,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.810 108.9 47.3 -64.5 -33.1 51.3 25.3 -8.6 190 235 A A H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.859 106.8 56.3 -78.2 -37.4 50.1 23.6 -5.4 191 236 A L H X S+ 0 0 11 -4,-1.5 4,-1.0 1,-0.2 -2,-0.2 0.885 106.4 50.1 -62.2 -39.9 53.6 23.5 -3.8 192 237 A D H X S+ 0 0 74 -4,-1.7 4,-2.4 1,-0.2 3,-0.3 0.887 105.9 58.3 -65.4 -39.0 54.0 27.3 -4.2 193 238 A M H X S+ 0 0 2 -4,-1.1 4,-3.4 1,-0.3 5,-0.3 0.942 101.7 52.2 -54.3 -53.7 50.6 27.8 -2.6 194 239 A I H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -1,-0.3 0.814 111.0 51.0 -54.2 -30.5 51.6 26.0 0.6 195 240 A H H X S+ 0 0 91 -4,-1.0 4,-0.9 -3,-0.3 -1,-0.2 0.911 112.5 43.4 -73.7 -44.5 54.6 28.3 0.6 196 241 A W H X S+ 0 0 38 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.886 115.5 49.3 -68.1 -40.4 52.5 31.5 0.2 197 242 A L H ><>S+ 0 0 0 -4,-3.4 5,-2.3 2,-0.2 3,-1.1 0.936 107.0 52.8 -65.8 -47.4 50.0 30.3 2.7 198 243 A K H ><5S+ 0 0 110 -4,-2.0 3,-0.8 -5,-0.3 -1,-0.2 0.788 108.1 54.4 -58.9 -24.4 52.6 29.4 5.4 199 244 A E H 3<5S+ 0 0 143 -4,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.757 106.5 51.4 -78.1 -26.8 53.8 33.0 4.8 200 245 A K T <<5S- 0 0 46 -3,-1.1 -1,-0.2 -4,-0.9 -2,-0.2 0.018 130.7 -92.4 -98.7 25.3 50.2 34.2 5.5 201 246 A G T < 5S+ 0 0 33 -3,-0.8 -25,-1.5 1,-0.2 2,-0.3 0.680 74.0 150.2 76.2 19.0 50.0 32.2 8.8 202 247 A I E < -k 176 0F 3 -5,-2.3 -1,-0.2 -27,-0.2 -25,-0.2 -0.654 22.2-176.5 -83.3 141.6 48.4 29.0 7.5 203 248 A V E + 0 0 51 -27,-2.7 2,-0.3 -2,-0.3 -26,-0.2 0.486 59.9 33.6-117.4 -4.8 49.4 25.9 9.5 204 249 A M E -k 177 0F 5 -28,-0.9 -26,-2.5 22,-0.1 2,-0.5 -0.971 54.3-155.4-157.7 138.4 47.8 23.0 7.7 205 250 A I E -kl 178 228F 0 22,-2.3 24,-2.6 -2,-0.3 2,-0.5 -0.956 13.7-159.3-115.6 126.3 46.8 21.9 4.2 206 251 A E E -kl 179 229F 3 -28,-2.4 -26,-1.7 -2,-0.5 -25,-0.9 -0.921 67.1 -24.8-112.0 121.4 44.0 19.4 3.6 207 252 A Q - 0 0 0 22,-3.5 -25,-3.0 -2,-0.5 -24,-0.5 0.942 69.2-174.6 45.5 68.5 43.7 17.4 0.4 208 253 A P + 0 0 0 0, 0.0 -24,-0.7 0, 0.0 -25,-0.1 0.954 60.1 11.5 -56.0 -59.2 45.6 19.8 -1.9 209 254 A M S S- 0 0 0 1,-0.2 -27,-0.2 -27,-0.2 -26,-0.2 -0.725 99.8 -58.5-121.2 170.5 45.1 18.1 -5.2 210 255 A P > - 0 0 11 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 0.080 40.9-125.9 -43.3 154.6 43.0 15.3 -6.8 211 256 A K G > S+ 0 0 95 1,-0.2 3,-0.8 2,-0.1 6,-0.0 0.773 105.2 66.1 -75.6 -30.0 43.2 11.7 -5.3 212 257 A E G 3 S+ 0 0 127 1,-0.3 -1,-0.2 2,-0.1 3,-0.1 0.384 98.4 58.4 -75.2 6.8 44.0 10.1 -8.7 213 258 A Q G X> + 0 0 61 -3,-0.7 4,-2.0 1,-0.1 3,-0.9 -0.250 56.4 144.4-130.0 44.2 47.3 12.0 -8.6 214 259 A L H <> + 0 0 51 -3,-0.8 4,-3.9 1,-0.3 5,-0.3 0.830 69.6 66.9 -50.9 -33.8 48.8 10.7 -5.4 215 260 A D H 3> S+ 0 0 134 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.918 103.3 41.1 -54.8 -50.4 52.1 10.9 -7.2 216 261 A D H <> S+ 0 0 45 -3,-0.9 4,-2.9 2,-0.2 -1,-0.2 0.917 115.5 52.8 -65.1 -42.8 52.1 14.7 -7.4 217 262 A I H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 5,-0.2 0.968 108.4 48.5 -55.7 -56.2 50.7 14.8 -3.9 218 263 A A H X S+ 0 0 23 -4,-3.9 4,-2.2 1,-0.2 -1,-0.2 0.890 111.0 53.6 -50.3 -42.2 53.6 12.7 -2.6 219 264 A W H X S+ 0 0 59 -4,-2.0 4,-0.7 -5,-0.3 -1,-0.2 0.959 111.7 43.0 -57.3 -55.2 55.9 15.0 -4.5 220 265 A V H >< S+ 0 0 0 -4,-2.9 3,-1.1 1,-0.2 4,-0.5 0.926 113.3 52.5 -57.3 -50.1 54.5 18.1 -2.8 221 266 A T H >< S+ 0 0 20 -4,-3.2 3,-0.8 25,-0.3 -1,-0.2 0.843 99.6 60.0 -57.5 -42.8 54.4 16.5 0.7 222 267 A Q H 3< S+ 0 0 160 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.736 122.3 26.4 -61.0 -21.8 58.0 15.4 0.7 223 268 A Q T << S+ 0 0 89 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.263 92.9 124.1-124.3 9.1 59.0 19.0 0.3 224 269 A S < - 0 0 23 -3,-0.8 4,-0.1 -4,-0.5 -33,-0.0 -0.493 53.1-148.8 -75.8 140.4 56.0 20.8 1.8 225 270 A P S S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.655 85.0 53.1 -79.8 -17.2 56.7 23.3 4.7 226 271 A L S S- 0 0 15 -22,-0.0 2,-0.2 -5,-0.0 -22,-0.1 -0.873 97.0 -99.4-119.4 151.8 53.3 22.5 6.1 227 272 A P - 0 0 39 0, 0.0 -22,-2.3 0, 0.0 2,-0.5 -0.490 34.7-146.7 -71.2 136.2 51.7 19.1 7.0 228 273 A V E -l 205 0F 0 -2,-0.2 20,-2.5 -24,-0.2 21,-1.6 -0.920 11.1-160.0-109.0 126.7 49.3 17.8 4.4 229 274 A F E -lm 206 249F 1 -24,-2.6 -22,-3.5 -2,-0.5 2,-0.4 -0.831 11.4-132.9-107.8 143.0 46.3 15.8 5.5 230 275 A A E + m 0 250F 0 19,-2.3 21,-2.6 -2,-0.4 -24,-0.0 -0.758 37.2 148.4 -96.4 138.3 44.2 13.4 3.3 231 276 A D S > S+ 0 0 2 -2,-0.4 3,-1.1 19,-0.2 -1,-0.2 0.573 78.8 30.4-127.9 -65.7 40.4 13.5 3.3 232 277 A E T 3 S+ 0 0 49 1,-0.2 -2,-0.1 3,-0.0 -21,-0.0 0.754 110.2 71.8 -70.9 -24.6 39.0 12.5 -0.1 233 278 A S T 3 S+ 0 0 22 2,-0.1 2,-0.3 -23,-0.0 -1,-0.2 0.534 105.7 33.7 -70.0 -6.8 42.0 10.2 -0.6 234 279 A L < + 0 0 3 -3,-1.1 3,-0.1 1,-0.1 17,-0.0 -0.982 44.3 168.2-148.0 160.6 40.6 7.8 2.0 235 280 A Q + 0 0 89 1,-0.4 18,-0.2 -2,-0.3 2,-0.2 0.548 68.0 14.9-135.1 -50.2 37.4 6.4 3.5 236 281 A R S >> S- 0 0 50 21,-0.1 3,-1.9 16,-0.1 4,-0.5 -0.712 84.4 -85.0-129.0 178.7 38.1 3.4 5.7 237 282 A L H >> S+ 0 0 51 1,-0.3 3,-2.0 20,-0.2 4,-0.5 0.906 119.1 60.9 -49.3 -51.6 40.9 1.5 7.6 238 283 A G H 34 S+ 0 0 71 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.618 102.5 52.9 -55.8 -14.5 41.9 -0.5 4.6 239 284 A D H <4 S+ 0 0 67 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.548 88.3 81.3 -99.2 -8.7 42.8 2.7 2.7 240 285 A V H X< S+ 0 0 0 -3,-2.0 3,-1.6 -4,-0.5 4,-0.3 0.954 85.7 52.2 -62.8 -55.5 45.1 4.2 5.2 241 286 A A G >< S+ 0 0 59 -4,-0.5 3,-1.6 1,-0.3 -1,-0.2 0.833 97.5 69.3 -51.7 -36.1 48.4 2.3 4.6 242 287 A A G 3 S+ 0 0 73 1,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.275 98.1 53.1 -69.6 15.0 48.2 3.2 0.9 243 288 A L G X> S+ 0 0 9 -3,-1.6 4,-2.2 3,-0.1 3,-1.3 0.470 73.6 123.6-126.4 -7.1 48.9 6.8 1.7 244 289 A K T <4 S+ 0 0 121 -3,-1.6 2,-0.4 -4,-0.3 4,-0.1 -0.207 83.4 13.6 -54.7 145.7 52.1 6.6 3.8 245 290 A G T 34 S+ 0 0 47 2,-0.5 -1,-0.3 1,-0.2 -23,-0.1 0.073 121.7 69.2 75.7 -29.7 54.9 8.7 2.4 246 291 A A T <4 S+ 0 0 6 -3,-1.3 -25,-0.3 -2,-0.4 2,-0.3 0.836 105.5 31.0 -86.9 -37.5 52.4 10.5 0.2 247 292 A F < - 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