==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 28-NOV-06 2O11 . COMPND 2 MOLECULE: CHORISMATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.BRUNING,H.D.BARTUNIK . 383 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18795.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 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 0.5 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 . 12 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 1 1 1 1 0 1 1 0 0 0 0 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 1 1 2 1 1 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 . 2 1 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 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 1 A M 0 0 141 0, 0.0 2,-0.3 0, 0.0 21,-0.1 0.000 360.0 360.0 360.0 141.2 57.8 4.0 0.6 2 2 A L + 0 0 2 354,-0.2 2,-0.3 19,-0.1 19,-0.2 -0.551 360.0 175.2 -69.2 131.4 57.9 7.0 2.9 3 3 A R E -A 20 0A 117 17,-2.6 17,-2.6 -2,-0.3 2,-0.3 -0.965 13.7-164.6-138.8 151.7 61.5 8.2 3.3 4 4 A W E -A 19 0A 59 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.993 5.9-179.8-137.7 144.3 63.1 11.2 5.0 5 5 A I E -A 18 0A 104 13,-2.3 13,-2.8 -2,-0.3 2,-0.3 -0.998 9.8-156.2-145.7 145.0 66.5 12.8 4.8 6 6 A T E -A 17 0A 19 -2,-0.4 2,-0.3 11,-0.2 11,-0.2 -0.885 10.8-178.7-114.6 152.9 68.1 15.8 6.5 7 7 A A E +A 16 0A 48 9,-2.5 9,-2.6 -2,-0.3 2,-0.1 -0.987 27.7 85.5-146.9 154.2 70.9 18.0 5.3 8 8 A G - 0 0 13 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.390 55.7-110.2 133.7 152.7 72.8 20.9 6.8 9 9 A E > - 0 0 83 5,-0.4 3,-1.4 -2,-0.1 118,-0.2 -0.814 34.5-115.1-107.7 152.2 75.6 22.0 9.1 10 10 A S T 3 S+ 0 0 24 116,-2.3 117,-0.1 -2,-0.3 -1,-0.1 0.837 117.8 28.4 -51.8 -42.2 74.9 23.7 12.5 11 11 A H T 3 S+ 0 0 41 66,-0.1 -1,-0.3 3,-0.0 70,-0.2 0.040 100.1 112.4-113.1 20.0 76.6 26.9 11.3 12 12 A G S < S- 0 0 8 -3,-1.4 61,-0.1 114,-0.2 3,-0.1 -0.251 86.5 -90.5 -77.5-179.6 75.8 26.5 7.6 13 13 A R S S- 0 0 164 68,-0.2 58,-1.9 1,-0.2 2,-0.3 0.881 94.8 -27.0 -61.8 -42.3 73.4 28.8 5.7 14 14 A A E - B 0 70A 19 56,-0.2 -5,-0.4 -5,-0.1 2,-0.3 -0.972 57.0-114.4-165.1 163.7 70.3 26.6 6.3 15 15 A L E - B 0 69A 5 54,-2.7 54,-2.6 -2,-0.3 2,-0.4 -0.810 26.1-156.0-102.8 159.9 69.1 23.1 7.0 16 16 A V E -AB 7 68A 48 -9,-2.6 -9,-2.5 -2,-0.3 2,-0.4 -0.995 8.0-168.4-138.8 135.6 66.9 21.1 4.6 17 17 A A E -AB 6 67A 1 50,-2.0 50,-2.5 -2,-0.4 2,-0.4 -0.988 6.8-167.4-116.1 135.2 64.5 18.3 5.2 18 18 A V E -AB 5 66A 42 -13,-2.8 -13,-2.3 -2,-0.4 2,-0.5 -0.996 2.3-168.2-122.9 128.7 63.2 16.2 2.3 19 19 A V E -AB 4 65A 1 46,-2.2 46,-2.9 -2,-0.4 2,-0.3 -0.982 9.6-172.9-115.1 122.4 60.2 13.8 2.7 20 20 A E E +A 3 0A 84 -17,-2.6 -17,-2.6 -2,-0.5 43,-0.1 -0.881 59.8 30.6-114.0 143.0 59.6 11.5 -0.3 21 21 A G S S+ 0 0 36 41,-0.4 2,-0.3 -2,-0.3 -19,-0.1 0.546 72.7 141.2 89.9 10.1 56.6 9.1 -0.7 22 22 A M - 0 0 4 41,-0.2 -1,-0.3 -3,-0.2 121,-0.0 -0.667 54.4-110.1 -82.6 138.2 53.8 11.0 1.2 23 23 A V > - 0 0 5 -2,-0.3 3,-0.6 1,-0.1 39,-0.4 -0.226 32.3-104.8 -59.2 150.9 50.4 10.9 -0.4 24 24 A A B 3 S+d 366 0B 25 341,-2.6 343,-3.0 37,-0.3 37,-0.2 -0.414 96.8 46.2 -66.7 154.9 48.8 13.9 -2.0 25 25 A G T 3 + 0 0 29 35,-2.8 2,-0.5 1,-0.3 -1,-0.2 0.475 67.2 137.2 94.4 1.4 46.0 15.7 -0.1 26 26 A V < - 0 0 0 -3,-0.6 34,-2.3 1,-0.0 2,-0.7 -0.708 52.8-129.6 -84.4 128.3 47.5 16.0 3.4 27 27 A H B +E 59 0C 119 -2,-0.5 2,-0.3 32,-0.2 32,-0.2 -0.700 47.5 142.1 -83.2 116.3 46.8 19.4 4.9 28 28 A V - 0 0 0 30,-1.5 2,-0.3 -2,-0.7 30,-0.1 -0.975 23.9-169.4-155.6 142.0 50.0 20.9 6.3 29 29 A T > - 0 0 56 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.824 40.3-105.6-130.3 165.6 51.4 24.5 6.3 30 30 A S H > S+ 0 0 67 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.851 121.3 58.5 -58.5 -35.8 54.6 26.4 7.1 31 31 A A H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.881 103.1 51.8 -63.2 -40.1 52.8 27.6 10.3 32 32 A D H > S+ 0 0 63 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.928 111.1 48.0 -58.7 -45.5 52.4 23.9 11.4 33 33 A I H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.938 111.3 49.3 -60.0 -49.2 56.1 23.3 10.8 34 34 A A H X S+ 0 0 39 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.896 107.2 56.4 -61.1 -38.6 57.1 26.4 12.7 35 35 A D H X S+ 0 0 99 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.904 108.8 45.7 -58.5 -44.5 54.9 25.4 15.6 36 36 A Q H X S+ 0 0 31 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.881 110.0 54.2 -69.7 -33.2 56.6 22.1 16.0 37 37 A L H X S+ 0 0 0 -4,-2.2 4,-0.6 1,-0.2 -2,-0.2 0.901 105.8 53.9 -64.8 -36.1 60.0 23.8 15.7 38 38 A A H >< S+ 0 0 39 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.890 105.1 53.8 -62.2 -39.9 58.8 26.0 18.6 39 39 A R H >< S+ 0 0 26 -4,-1.7 3,-1.7 1,-0.2 -1,-0.2 0.869 100.7 59.9 -62.4 -36.7 58.1 22.9 20.7 40 40 A R H 3< S+ 0 0 40 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.735 100.0 58.5 -63.0 -20.3 61.6 21.7 20.1 41 41 A R T << S+ 0 0 146 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.447 84.3 113.3 -89.2 -0.7 62.8 24.9 21.8 42 42 A L < + 0 0 57 -3,-1.7 299,-0.3 -4,-0.2 302,-0.1 -0.309 37.5 88.9 -70.5 151.1 60.9 24.1 25.1 43 43 A G - 0 0 42 139,-0.2 143,-0.2 297,-0.1 294,-0.1 0.007 62.5-116.4 130.2 137.5 62.6 23.3 28.4 44 44 A Y 0 0 83 141,-3.2 142,-0.1 1,-0.2 -1,-0.1 0.960 360.0 360.0 -56.0 -74.2 64.0 24.9 31.5 45 45 A G 0 0 25 140,-0.1 291,-2.5 290,-0.1 292,-1.9 0.117 360.0 360.0 -91.4 360.0 67.8 24.2 31.6 46 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 47 55 A D 0 0 42 0, 0.0 2,-0.4 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 45.4 64.0 28.7 12.7 48 56 A A - 0 0 66 22,-0.2 22,-2.8 21,-0.1 2,-0.4 -0.476 360.0-148.2 -63.5 121.1 62.7 30.6 9.7 49 57 A V E +C 69 0A 30 -2,-0.4 2,-0.4 20,-0.2 20,-0.2 -0.717 21.7 178.9-100.0 133.1 60.8 28.1 7.6 50 58 A T E -C 68 0A 69 18,-2.4 18,-3.5 -2,-0.4 2,-0.7 -0.973 19.4-148.3-132.3 120.6 60.4 28.1 3.8 51 59 A V E +C 67 0A 44 -2,-0.4 16,-0.2 16,-0.2 3,-0.1 -0.785 20.0 178.4 -83.5 116.4 58.5 25.2 2.1 52 60 A L E - 0 0 101 14,-2.5 2,-0.3 -2,-0.7 15,-0.2 0.767 55.0 -2.7 -92.5 -32.7 60.2 24.9 -1.2 53 61 A S E S+C 66 0A 46 13,-1.4 13,-0.7 10,-0.0 -1,-0.2 -0.987 101.2 45.1-154.2 161.3 58.4 22.0 -2.9 54 62 A G S S+ 0 0 9 -2,-0.3 7,-2.8 11,-0.2 8,-0.5 0.348 89.5 81.7 89.4 -3.9 55.7 19.4 -2.5 55 63 A I E -F 60 0C 31 5,-0.3 2,-0.4 6,-0.1 5,-0.2 -0.997 50.0-177.0-136.9 132.2 52.9 21.4 -1.0 56 64 A R E > S-F 59 0C 159 3,-2.6 3,-1.5 -2,-0.4 -3,-0.0 -0.985 73.0 -12.9-133.5 126.5 50.4 23.7 -2.8 57 65 A H T 3 S- 0 0 167 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.871 129.9 -52.6 52.0 39.9 47.8 25.8 -1.1 58 66 A G T 3 S+ 0 0 23 1,-0.2 -30,-1.5 -30,-0.1 2,-0.4 0.556 119.2 102.6 77.9 12.0 48.3 23.9 2.1 59 67 A S E < S-EF 27 56C 30 -3,-1.5 -3,-2.6 -32,-0.2 -32,-0.2 -0.984 75.6-111.6-126.2 134.0 47.9 20.4 0.6 60 68 A T E - F 0 55C 4 -34,-2.3 -35,-2.8 -2,-0.4 -5,-0.3 -0.362 17.5-151.3 -62.2 147.9 50.6 17.9 -0.3 61 69 A L - 0 0 104 -7,-2.8 -37,-0.3 -37,-0.2 -6,-0.1 0.573 39.5-109.4 -95.1 -16.7 51.1 17.3 -4.0 62 70 A G S S+ 0 0 34 -8,-0.5 -41,-0.4 1,-0.4 -38,-0.1 0.089 87.8 94.3 101.3 -20.3 52.4 13.7 -3.8 63 71 A G S S- 0 0 29 1,-0.2 -1,-0.4 -9,-0.1 -41,-0.2 -0.187 91.7 -49.4 -92.6-172.3 56.0 14.6 -4.8 64 72 A P - 0 0 79 0, 0.0 2,-0.6 0, 0.0 -44,-0.2 -0.381 51.0-143.5 -64.8 134.4 59.0 15.2 -2.7 65 73 A I E -B 19 0A 1 -46,-2.9 -46,-2.2 -11,-0.1 2,-0.5 -0.905 16.7-170.0-101.5 116.8 58.5 17.8 0.1 66 74 A A E -BC 18 53A 17 -13,-0.7 -14,-2.5 -2,-0.6 -13,-1.4 -0.936 3.4-175.4-112.9 128.2 61.5 20.0 0.6 67 75 A I E -BC 17 51A 0 -50,-2.5 -50,-2.0 -2,-0.5 2,-0.4 -0.980 9.2-155.5-125.5 128.8 61.6 22.3 3.7 68 76 A E E -BC 16 50A 59 -18,-3.5 -18,-2.4 -2,-0.4 2,-0.5 -0.865 3.2-164.7-107.3 141.2 64.4 24.8 4.4 69 77 A I E -BC 15 49A 1 -54,-2.6 -54,-2.7 -2,-0.4 -20,-0.2 -0.975 21.5-134.5-124.7 113.5 65.2 26.1 7.9 70 78 A G E -B 14 0A 20 -22,-2.8 2,-0.7 -2,-0.5 -56,-0.2 -0.282 3.8-132.2 -71.7 152.8 67.4 29.2 8.0 71 79 A N > - 0 0 28 -58,-1.9 3,-1.4 1,-0.1 -1,-0.1 -0.947 14.4-162.0 -97.9 108.6 70.4 29.8 10.2 72 80 A T T 3 S+ 0 0 114 -2,-0.7 -1,-0.1 1,-0.3 -59,-0.0 0.794 88.0 55.2 -64.4 -30.0 69.9 33.3 11.7 73 81 A E T >> S+ 0 0 84 1,-0.2 3,-1.4 -61,-0.1 4,-0.8 0.227 71.6 118.2 -87.0 14.7 73.6 33.6 12.7 74 82 A W H X> + 0 0 30 -3,-1.4 4,-1.6 1,-0.3 3,-1.5 0.892 64.1 64.1 -53.7 -42.0 74.8 32.9 9.1 75 83 A P H 34 S+ 0 0 91 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.844 102.0 50.3 -53.6 -32.7 76.5 36.3 8.7 76 84 A K H <4 S+ 0 0 109 -3,-1.4 4,-0.3 1,-0.2 -2,-0.2 0.734 120.8 35.0 -67.7 -27.8 79.0 35.4 11.5 77 85 A W H 4 S+ 0 0 50 -4,-0.2 3,-1.1 -3,-0.2 -1,-0.2 0.848 119.3 48.0 -93.8 -48.1 83.3 32.9 5.7 80 88 A V T 34 S+ 0 0 20 -4,-0.3 -2,-0.2 1,-0.3 -3,-0.1 0.867 126.7 30.8 -61.7 -37.1 84.3 30.1 8.1 81 89 A M T 3< S+ 0 0 38 -4,-3.3 -1,-0.3 -70,-0.2 -68,-0.2 0.080 86.8 146.9-110.9 21.5 81.6 27.9 6.7 82 90 A A < - 0 0 34 -3,-1.1 -3,-0.1 -5,-0.2 4,-0.1 -0.319 45.9-143.2 -54.3 136.9 81.6 29.2 3.1 83 91 A A S S+ 0 0 105 -5,-0.1 -1,-0.1 2,-0.1 3,-0.1 0.860 82.5 59.9 -67.6 -36.1 80.8 26.5 0.5 84 92 A D S S- 0 0 128 1,-0.2 -2,-0.0 -3,-0.0 0, 0.0 -0.470 103.1 -78.3 -97.4 160.2 83.2 28.0 -1.9 85 93 A P - 0 0 128 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.202 41.8-160.7 -57.6 146.8 87.0 28.4 -1.6 86 94 A V - 0 0 36 -4,-0.1 -7,-0.0 -3,-0.1 5,-0.0 -0.978 36.7 -90.8-126.0 141.5 88.3 31.4 0.4 87 95 A D > - 0 0 97 -2,-0.4 4,-2.5 1,-0.2 3,-0.5 -0.333 34.2-140.0 -50.8 117.6 91.8 32.8 0.2 88 96 A P H > S+ 0 0 98 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.730 101.0 56.4 -57.2 -24.1 93.7 30.9 2.8 89 97 A A H > S+ 0 0 57 2,-0.2 4,-0.8 1,-0.1 -2,-0.1 0.870 108.3 45.5 -74.6 -41.5 95.6 34.1 3.8 90 98 A E H >4 S+ 0 0 102 -3,-0.5 3,-1.1 1,-0.2 -1,-0.1 0.943 114.5 49.6 -61.6 -49.6 92.3 35.9 4.5 91 99 A L H >< S+ 0 0 37 -4,-2.5 3,-1.7 1,-0.2 6,-0.2 0.807 101.6 63.5 -55.7 -36.4 91.1 32.8 6.4 92 100 A A H 3< S+ 0 0 79 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 99.4 54.3 -65.3 -25.7 94.4 32.8 8.4 93 101 A D T << S+ 0 0 145 -3,-1.1 2,-0.7 -4,-0.8 -1,-0.3 0.301 88.2 95.7 -85.7 7.5 93.5 36.2 9.9 94 102 A V X - 0 0 48 -3,-1.7 3,-1.4 1,-0.2 4,-0.1 -0.881 55.8-165.8-109.3 110.3 90.1 34.9 11.2 95 103 A A G > S+ 0 0 94 -2,-0.7 3,-1.8 1,-0.3 -1,-0.2 0.839 87.6 63.6 -59.1 -38.3 90.2 33.7 14.8 96 104 A R G 3 S+ 0 0 107 1,-0.3 -1,-0.3 0, 0.0 -2,-0.0 0.749 96.7 58.9 -59.6 -24.7 86.9 31.9 14.4 97 105 A N G < S+ 0 0 45 -3,-1.4 -1,-0.3 -6,-0.2 -2,-0.2 0.313 78.4 132.9 -90.8 9.0 88.5 29.6 11.8 98 106 A A < - 0 0 49 -3,-1.8 2,-0.2 1,-0.1 -3,-0.0 -0.035 65.5 -86.4 -57.4 164.5 91.1 28.3 14.2 99 107 A P - 0 0 94 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.467 26.3-151.9 -80.8 139.8 91.7 24.6 14.5 100 108 A L + 0 0 35 -2,-0.2 21,-3.0 1,-0.1 22,-0.3 -0.940 35.4 149.3-111.3 108.0 89.7 22.3 16.8 101 109 A T + 0 0 14 -2,-0.7 220,-2.8 19,-0.2 221,-0.3 0.237 46.1 85.2-122.4 10.4 92.1 19.5 17.6 102 110 A R S S- 0 0 108 218,-0.2 228,-0.4 219,-0.1 218,-0.2 -0.894 72.5-146.1-118.0 90.2 90.9 18.5 21.2 103 111 A P - 0 0 6 0, 0.0 216,-0.3 0, 0.0 226,-0.1 -0.356 12.4-122.9 -65.4 139.9 88.0 16.1 20.8 104 112 A R > - 0 0 21 214,-0.1 3,-2.1 226,-0.1 6,-0.3 -0.693 26.4-116.9 -79.4 120.3 85.2 16.1 23.4 105 113 A P T 3 S+ 0 0 58 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.227 101.6 27.6 -48.4 137.4 84.5 12.9 25.2 106 114 A G T 3 S+ 0 0 49 1,-0.3 2,-0.2 205,-0.0 143,-0.1 0.346 106.4 94.0 91.2 -13.1 81.1 11.6 24.4 107 115 A H S < S- 0 0 54 -3,-2.1 4,-0.4 1,-0.0 3,-0.4 -0.647 86.5-106.3-111.0 173.5 80.9 13.3 21.0 108 116 A A S > S+ 0 0 44 -2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.621 89.9 101.2 -64.9 -19.0 81.6 12.3 17.4 109 117 A D H > S+ 0 0 3 -5,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.843 82.6 35.4 -42.8 -63.3 84.8 14.4 17.3 110 118 A Y H > S+ 0 0 130 -3,-0.4 4,-2.1 -6,-0.3 5,-0.2 0.947 122.4 41.3 -62.6 -54.4 87.5 11.8 17.8 111 119 A A H > S+ 0 0 63 -4,-0.4 4,-2.9 1,-0.2 -1,-0.2 0.901 116.3 51.1 -64.8 -36.4 86.1 8.8 15.9 112 120 A G H X S+ 0 0 12 -4,-2.9 4,-2.3 2,-0.2 6,-0.3 0.882 108.2 52.1 -67.8 -39.3 84.8 11.1 13.1 113 121 A M H X>S+ 0 0 5 -4,-2.3 5,-1.7 -5,-0.4 4,-0.9 0.935 114.6 41.9 -61.1 -45.8 88.2 12.7 12.7 114 122 A L H ><5S+ 0 0 98 -4,-2.1 3,-0.6 3,-0.2 -2,-0.2 0.949 114.2 52.6 -66.5 -45.1 89.9 9.3 12.4 115 123 A K H 3<5S+ 0 0 157 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.896 120.5 30.9 -55.8 -48.2 87.2 7.9 10.1 116 124 A Y H 3<5S- 0 0 155 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.410 108.0-116.9 -96.4 -0.9 87.3 10.7 7.6 117 125 A G T <<5 + 0 0 67 -4,-0.9 2,-0.3 -3,-0.6 -3,-0.2 0.789 58.5 158.4 68.9 30.6 91.0 11.6 8.0 118 126 A F < - 0 0 80 -5,-1.7 -1,-0.2 -6,-0.3 -2,-0.1 -0.670 37.3-163.5 -86.6 139.7 90.3 15.1 9.3 119 127 A D S S+ 0 0 137 -2,-0.3 2,-0.4 1,-0.0 -1,-0.1 0.414 80.0 58.5 -94.7 1.5 92.8 17.0 11.3 120 128 A D S S- 0 0 33 -21,-0.1 4,-0.4 -7,-0.1 -19,-0.2 -0.987 71.2-146.2-131.1 135.9 90.1 19.5 12.5 121 129 A A S >> S+ 0 0 2 -21,-3.0 4,-2.8 -2,-0.4 3,-0.6 0.627 81.8 90.7 -74.2 -16.9 86.9 18.6 14.4 122 130 A R H 3> S+ 0 0 22 -22,-0.3 4,-2.3 1,-0.2 5,-0.2 0.907 83.8 47.8 -50.3 -52.5 85.0 21.3 12.7 123 131 A P H 3> S+ 0 0 51 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.837 116.7 46.8 -61.3 -27.0 83.7 19.3 9.7 124 132 A V H X> S+ 0 0 14 -3,-0.6 4,-2.8 -4,-0.4 3,-0.8 0.968 113.8 43.4 -76.3 -55.6 82.6 16.5 12.2 125 133 A L H 3X S+ 0 0 10 -4,-2.8 4,-1.9 1,-0.2 -3,-0.2 0.849 106.2 63.0 -65.3 -28.2 80.8 18.6 14.8 126 134 A E H 3< S+ 0 0 3 -4,-2.3 -116,-2.3 -5,-0.4 -1,-0.2 0.876 116.4 28.7 -62.6 -37.6 79.1 20.8 12.3 127 135 A R H << S+ 0 0 86 -3,-0.8 -2,-0.2 -4,-0.8 -1,-0.2 0.833 119.5 54.4 -91.4 -34.2 77.1 17.8 10.9 128 136 A A H < S+ 0 0 39 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.760 84.6 113.3 -69.2 -28.8 77.0 15.6 14.1 129 137 A S S >< S- 0 0 39 -4,-1.9 3,-2.1 -5,-0.3 4,-0.2 -0.080 78.5-120.2 -50.8 143.6 75.5 18.4 16.1 130 138 A A G > S+ 0 0 15 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.544 99.6 90.2 -62.6 -6.6 71.9 18.1 17.4 131 139 A R G > S+ 0 0 49 1,-0.2 3,-2.0 2,-0.2 4,-0.4 0.878 75.5 71.4 -53.3 -31.3 71.0 21.2 15.5 132 140 A E G X> S+ 0 0 18 -3,-2.1 4,-1.6 1,-0.3 3,-0.9 0.759 79.5 74.0 -57.5 -23.5 70.2 18.6 12.8 133 141 A T H <> S+ 0 0 9 -3,-1.6 4,-2.2 1,-0.3 -1,-0.3 0.733 83.8 67.3 -67.8 -17.0 67.2 17.5 14.8 134 142 A A H <> S+ 0 0 0 -3,-2.0 4,-1.8 -4,-0.3 -1,-0.3 0.918 99.6 48.5 -63.6 -42.5 65.5 20.6 13.7 135 143 A A H <> S+ 0 0 1 -3,-0.9 4,-2.1 -4,-0.4 -2,-0.2 0.902 109.2 54.5 -64.5 -38.3 65.4 19.3 10.2 136 144 A R H X S+ 0 0 33 -4,-1.6 4,-2.9 1,-0.2 -2,-0.2 0.931 106.6 50.9 -58.8 -46.5 64.0 16.0 11.6 137 145 A V H X S+ 0 0 0 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.874 106.5 54.5 -62.2 -35.7 61.2 17.9 13.3 138 146 A A H >X S+ 0 0 0 -4,-1.8 4,-0.8 2,-0.2 3,-0.6 0.972 112.2 43.6 -59.9 -49.6 60.3 19.7 10.1 139 147 A A H >X S+ 0 0 2 -4,-2.1 4,-1.3 1,-0.2 3,-1.0 0.924 109.3 57.9 -59.2 -45.9 60.0 16.3 8.3 140 148 A G H 3X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.780 93.4 67.4 -57.5 -29.7 58.1 14.8 11.2 141 149 A T H S-G 213 0D 0 -2,-0.3 3,-1.8 51,-0.2 51,-0.3 -0.983 70.4 -35.2-135.9 132.0 66.2 13.9 34.7 163 171 A G T 3 S- 0 0 34 49,-2.1 34,-0.1 -2,-0.4 51,-0.0 -0.226 126.8 -17.8 52.9-134.3 69.4 13.2 36.5 164 172 A A T 3 S+ 0 0 85 32,-0.1 -1,-0.2 -3,-0.1 49,-0.1 0.123 96.8 138.9 -91.1 24.9 68.8 11.4 39.8 165 173 A S < - 0 0 8 -3,-1.8 28,-0.1 1,-0.1 32,-0.0 -0.230 66.4 -99.9 -65.3 154.6 65.1 12.2 40.0 166 174 A A - 0 0 60 27,-0.1 -1,-0.1 1,-0.1 31,-0.1 -0.697 50.2-113.1 -76.4 117.9 62.6 9.6 41.1 167 175 A P - 0 0 75 0, 0.0 2,-0.7 0, 0.0 -6,-0.2 -0.152 20.9-117.2 -60.5 144.1 61.2 8.3 37.8 168 176 A Y + 0 0 27 -8,-2.0 -7,-0.0 1,-0.1 21,-0.0 -0.723 38.7 169.5 -80.0 118.4 57.5 8.9 37.1 169 177 A E + 0 0 112 -2,-0.7 -1,-0.1 -3,-0.1 -9,-0.0 0.290 36.7 110.4-119.8 15.9 55.9 5.6 36.9 170 178 A G S S- 0 0 31 1,-0.2 20,-0.0 0, 0.0 -2,-0.0 0.019 81.3 -58.9 -71.1-175.3 52.2 6.6 36.9 171 179 A P - 0 0 91 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.285 60.7-101.1 -67.9 154.7 50.0 6.2 33.8 172 180 A P - 0 0 45 0, 0.0 -3,-0.0 0, 0.0 129,-0.0 -0.306 39.8-102.8 -70.9 159.4 50.8 7.9 30.6 173 181 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 -17,-0.1 -0.270 26.4-130.8 -71.5 164.0 49.1 11.1 29.5 174 182 A R > - 0 0 174 46,-0.0 3,-1.8 1,-0.0 4,-0.2 -0.624 35.9 -94.8-103.2 172.8 46.4 11.4 26.9 175 183 A A G > S+ 0 0 40 1,-0.3 3,-2.0 -2,-0.2 -20,-0.0 0.872 123.2 61.5 -56.2 -38.3 46.4 13.9 24.0 176 184 A E G 3 S+ 0 0 153 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.609 96.0 63.1 -69.7 -10.2 44.3 16.4 26.0 177 185 A D G <> S+ 0 0 36 -3,-1.8 4,-2.2 1,-0.2 -1,-0.3 0.461 75.7 92.6 -87.2 -6.1 47.2 16.6 28.5 178 186 A L H <> S+ 0 0 39 -3,-2.0 4,-3.2 1,-0.2 5,-0.3 0.893 78.7 56.2 -63.9 -39.0 49.7 18.0 26.0 179 187 A P H > S+ 0 0 95 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.947 110.6 45.6 -57.3 -43.6 49.0 21.7 26.8 180 188 A A H > S+ 0 0 69 -4,-0.3 4,-0.7 2,-0.2 -2,-0.2 0.910 114.3 48.6 -65.6 -41.6 49.8 21.1 30.5 181 189 A I H >< S+ 0 0 0 -4,-2.2 3,-1.2 1,-0.2 6,-0.3 0.950 110.6 49.3 -62.1 -47.9 53.0 19.0 29.6 182 190 A D H 3< S+ 0 0 34 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.752 108.5 55.6 -67.0 -21.4 54.3 21.6 27.2 183 191 A A H 3< S+ 0 0 84 -4,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.607 87.5 97.7 -83.0 -13.7 53.7 24.3 29.9 184 192 A S S X< S- 0 0 8 -3,-1.2 3,-1.7 -4,-0.7 -140,-0.1 -0.579 79.7-132.1 -73.7 135.5 55.9 22.4 32.3 185 193 A P T 3 S+ 0 0 58 0, 0.0 -141,-3.2 0, 0.0 -140,-0.1 0.759 111.6 28.9 -57.4 -24.2 59.5 23.6 32.6 186 194 A V T 3 S- 0 0 0 -143,-0.2 -27,-0.2 -142,-0.1 -4,-0.1 0.134 112.5-114.4-120.7 16.1 60.6 20.0 32.2 187 195 A R < + 0 0 0 -3,-1.7 -28,-2.4 -6,-0.3 2,-0.3 0.880 60.2 160.6 49.1 47.8 57.6 18.7 30.2 188 196 A A - 0 0 6 -30,-0.2 -1,-0.2 -7,-0.2 -4,-0.1 -0.756 40.9-155.8 -94.2 146.7 56.5 16.4 33.0 189 197 A Y S S+ 0 0 82 -30,-0.4 2,-0.4 -2,-0.3 -1,-0.1 0.797 81.1 64.1 -85.7 -29.3 53.0 15.0 33.3 190 198 A D S > S- 0 0 55 1,-0.1 4,-2.4 -20,-0.0 5,-0.1 -0.813 70.7-148.1-106.2 130.6 53.3 14.6 37.1 191 199 A K H > S+ 0 0 153 -2,-0.4 4,-2.0 1,-0.2 5,-0.1 0.859 98.2 50.2 -66.9 -37.5 53.7 17.6 39.5 192 200 A A H > S+ 0 0 72 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.901 113.3 45.7 -66.4 -42.8 55.8 15.7 42.1 193 201 A A H > S+ 0 0 5 1,-0.2 4,-2.9 2,-0.2 -2,-0.2 0.902 109.1 58.0 -67.9 -37.8 58.2 14.4 39.4 194 202 A E H X S+ 0 0 22 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.920 107.1 46.3 -52.7 -51.7 58.3 17.9 37.9 195 203 A A H X S+ 0 0 61 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.910 112.2 50.6 -61.7 -42.4 59.5 19.4 41.2 196 204 A D H X S+ 0 0 48 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.933 112.3 46.7 -60.3 -50.0 62.1 16.7 41.7 197 205 A M H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.912 110.0 52.1 -60.1 -44.1 63.5 17.2 38.1 198 206 A I H X S+ 0 0 45 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.937 109.5 51.7 -59.3 -44.5 63.6 21.0 38.4 199 207 A A H X S+ 0 0 55 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.891 107.3 52.0 -58.7 -40.0 65.6 20.5 41.7 200 208 A Q H X S+ 0 0 51 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.918 110.8 47.7 -61.3 -43.1 68.0 18.2 39.9 201 209 A I H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.944 110.8 51.6 -65.8 -44.8 68.5 20.9 37.2 202 210 A E H X S+ 0 0 82 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.901 111.2 47.7 -59.5 -41.8 69.1 23.6 39.7 203 211 A A H X S+ 0 0 51 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.890 113.1 47.0 -66.1 -42.4 71.7 21.6 41.6 204 212 A A H X>S+ 0 0 8 -4,-2.2 5,-2.7 2,-0.2 4,-0.7 0.915 110.4 53.3 -63.5 -41.9 73.5 20.7 38.4 205 213 A K H ><5S+ 0 0 112 -4,-2.9 3,-1.3 1,-0.2 -2,-0.2 0.959 110.5 47.4 -61.1 -47.3 73.4 24.3 37.3 206 214 A K H 3<5S+ 0 0 184 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.891 112.8 48.7 -57.9 -40.8 75.0 25.4 40.6 207 215 A D H 3<5S- 0 0 123 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.525 112.5-118.0 -79.1 -6.2 77.6 22.7 40.4 208 216 A G T <<5S+ 0 0 44 -3,-1.3 -3,-0.2 -4,-0.7 2,-0.2 0.832 74.0 127.0 70.9 33.7 78.5 23.6 36.8 209 217 A D < - 0 0 79 -5,-2.7 2,-0.3 -6,-0.1 -1,-0.2 -0.573 51.5-129.3-114.5 178.0 77.5 20.2 35.6 210 218 A T - 0 0 20 -2,-0.2 2,-0.3 -3,-0.1 127,-0.2 -0.903 15.3-149.2-134.5 160.9 75.1 18.7 33.0 211 219 A L - 0 0 29 125,-2.7 127,-0.5 -2,-0.3 98,-0.5 -0.914 8.3-164.3-132.7 152.0 72.3 16.1 33.0 212 220 A G + 0 0 10 -2,-0.3 -49,-2.1 96,-0.2 2,-0.3 -0.395 19.7 174.2-112.0-164.1 70.6 13.5 30.9 213 221 A G E -GH 162 306D 9 93,-2.0 93,-3.4 -51,-0.3 2,-0.4 -0.988 29.0 -88.3 177.0-177.1 67.3 11.8 31.4 214 222 A V E -GH 161 305D 36 -53,-2.3 -54,-2.6 -2,-0.3 -53,-1.6 -0.973 32.0-173.9-123.8 134.0 64.5 9.5 30.2 215 223 A V E -GH 159 304D 2 89,-2.1 89,-2.3 -2,-0.4 2,-0.4 -0.880 11.9-147.5-125.6 154.5 61.5 10.4 28.0 216 224 A E E -GH 158 303D 2 -58,-2.8 -58,-2.1 -2,-0.3 2,-0.4 -0.992 4.6-158.7-125.2 124.6 58.4 8.5 26.9 217 225 A A E -GH 157 302D 1 85,-3.1 85,-2.6 -2,-0.4 2,-0.4 -0.821 11.7-163.5 -94.1 140.7 56.7 9.0 23.6 218 226 A V E -GH 156 301D 0 -62,-2.6 -62,-2.8 -2,-0.4 2,-0.5 -0.995 6.7-164.9-127.1 129.6 53.1 7.8 23.4 219 227 A A E -GH 155 300D 1 81,-2.2 81,-2.5 -2,-0.4 2,-0.3 -0.974 13.8-164.4-120.5 123.0 51.1 7.3 20.3 220 228 A L E +G 154 0D 37 -66,-2.6 -66,-1.5 -2,-0.5 78,-0.1 -0.823 58.3 26.1-111.3 143.7 47.3 7.0 20.6 221 229 A G S S+ 0 0 56 -2,-0.3 -1,-0.2 76,-0.3 77,-0.1 0.576 72.2 160.2 92.3 10.9 44.6 5.7 18.3 222 230 A L - 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