==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 08-MAR-11 3R0K . COMPND 2 MOLECULE: ENZYME OF ENOLASE SUPERFAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: FRANCISELLA PHILOMIRAGIA; . AUTHOR M.W.VETTING,B.HILLERICH,R.D.SEIDEL,W.D.ZENCHECK,R.TORO,H.J.I . 719 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27937.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 530 73.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 9.5 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 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 . 55 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 232 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.9 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 6 4 0 0 0 4 4 1 1 4 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 2 2 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 PARALLEL BRIDGES PER LADDER . 3 0 2 2 0 0 2 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 1 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 2 A V 0 0 145 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 106.4 67.4 89.7 36.8 2 3 A S - 0 0 21 31,-0.1 72,-2.7 33,-0.0 73,-0.4 -0.549 360.0-168.7 -81.2 139.9 67.4 88.0 40.2 3 4 A K B -A 73 0A 83 70,-0.3 31,-1.9 -2,-0.2 2,-0.6 -0.955 28.3-112.3-126.4 148.6 69.9 88.9 42.9 4 5 A I E +B 33 0B 0 68,-2.0 67,-3.2 65,-0.4 68,-0.3 -0.702 39.1 168.1 -80.5 116.7 70.8 87.2 46.2 5 6 A I E + 0 0 82 27,-2.8 2,-0.3 -2,-0.6 28,-0.2 0.458 56.6 33.3-108.6 -3.9 69.6 89.5 49.0 6 7 A D E -B 32 0B 61 26,-1.2 26,-2.5 63,-0.1 2,-0.4 -0.994 50.7-171.2-153.3 147.6 69.8 87.3 52.1 7 8 A I E +B 31 0B 23 -2,-0.3 2,-0.3 24,-0.2 24,-0.2 -0.990 11.4 175.0-138.2 128.5 71.9 84.4 53.6 8 9 A K E -B 30 0B 64 22,-2.3 22,-2.8 -2,-0.4 2,-0.3 -0.941 11.5-156.5-127.1 155.7 71.0 82.5 56.7 9 10 A T E -B 29 0B 22 -2,-0.3 2,-0.3 20,-0.2 20,-0.2 -0.940 7.8-175.0-127.9 155.4 72.6 79.4 58.3 10 11 A S E -B 28 0B 20 18,-2.1 18,-3.3 -2,-0.3 2,-0.4 -0.988 22.6-128.6-148.4 140.0 71.4 76.8 60.6 11 12 A I E -B 27 0B 69 -2,-0.3 2,-0.5 16,-0.2 16,-0.2 -0.737 24.7-168.4 -88.3 131.7 72.9 73.9 62.5 12 13 A I E -B 26 0B 21 14,-2.8 14,-2.4 -2,-0.4 2,-0.4 -0.980 4.5-171.2-124.8 123.0 71.2 70.5 62.0 13 14 A K E -B 25 0B 131 -2,-0.5 12,-0.2 12,-0.2 -2,-0.0 -0.944 4.6-172.0-113.7 134.6 72.0 67.5 64.1 14 15 A I E -B 24 0B 14 10,-1.9 10,-2.8 -2,-0.4 2,-0.2 -0.982 19.8-126.9-126.7 135.7 70.6 64.0 63.3 15 16 A P - 0 0 99 0, 0.0 307,-0.4 0, 0.0 2,-0.3 -0.542 20.5-132.2 -78.5 145.8 70.8 60.8 65.3 16 17 A L - 0 0 31 -2,-0.2 305,-0.2 305,-0.1 304,-0.1 -0.753 13.9-128.2 -94.2 144.7 72.1 57.6 63.8 17 18 A K S S+ 0 0 133 303,-3.2 2,-0.3 -2,-0.3 304,-0.1 0.817 92.1 2.0 -55.8 -34.3 70.2 54.3 64.2 18 19 A R S S- 0 0 101 302,-0.3 2,-0.4 -3,-0.0 -2,-0.1 -0.879 90.4 -80.4-145.7 176.6 73.5 52.8 65.5 19 20 A T - 0 0 119 -2,-0.3 2,-0.4 2,-0.0 113,-0.1 -0.678 42.7-152.3 -85.5 132.5 77.1 53.7 66.2 20 21 A F 0 0 87 -2,-0.4 111,-0.0 111,-0.0 272,-0.0 -0.888 360.0 360.0-116.2 142.0 79.4 53.8 63.2 21 22 A I 0 0 127 -2,-0.4 112,-1.8 112,-0.1 136,-0.1 -0.904 360.0 360.0-135.3 360.0 83.2 53.1 63.1 22 ! 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 23 30 A H 0 0 124 0, 0.0 2,-0.5 0, 0.0 269,-0.1 0.000 360.0 360.0 360.0 173.1 75.0 61.5 65.1 24 31 A I E -B 14 0B 4 -10,-2.8 -10,-1.9 269,-0.0 2,-0.6 -0.951 360.0-153.4-113.5 129.7 75.6 63.7 62.1 25 32 A D E +B 13 0B 33 -2,-0.5 20,-2.1 -12,-0.2 2,-0.3 -0.912 25.2 169.3 -99.6 121.1 76.6 67.4 62.4 26 33 A S E -BC 12 44B 1 -14,-2.4 -14,-2.8 -2,-0.6 2,-0.5 -0.950 27.6-147.9-128.8 151.8 75.5 69.5 59.4 27 34 A L E -BC 11 43B 0 16,-2.5 16,-2.3 -2,-0.3 2,-0.4 -0.971 17.6-159.9-110.9 134.2 75.3 73.2 58.5 28 35 A A E -BC 10 42B 0 -18,-3.3 -18,-2.1 -2,-0.5 2,-0.4 -0.866 2.3-160.4-109.6 147.3 72.5 74.3 56.3 29 36 A V E -BC 9 41B 0 12,-2.8 12,-1.9 -2,-0.4 2,-0.5 -0.983 2.2-159.9-128.2 141.2 72.5 77.5 54.3 30 37 A E E -BC 8 40B 1 -22,-2.8 -22,-2.3 -2,-0.4 2,-0.4 -0.985 3.5-165.4-120.8 126.1 69.6 79.4 52.8 31 38 A L E -BC 7 39B 0 8,-2.7 8,-2.4 -2,-0.5 2,-0.5 -0.931 8.1-156.5-108.6 134.0 70.0 81.9 50.0 32 39 A T E -BC 6 38B 14 -26,-2.5 -27,-2.8 -2,-0.4 -26,-1.2 -0.950 3.0-149.8-117.1 125.5 67.1 84.3 49.3 33 40 A L E > -B 4 0B 1 4,-2.7 3,-1.8 -2,-0.5 -29,-0.2 -0.493 30.2-112.4 -81.2 160.3 66.6 86.0 45.9 34 41 A D T 3 S+ 0 0 81 -31,-1.9 -30,-0.1 1,-0.3 -1,-0.1 0.476 117.5 61.9 -77.8 0.4 64.9 89.4 45.6 35 42 A N T 3 S- 0 0 79 -32,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.236 121.9-105.7 -97.5 6.2 62.0 87.6 43.9 36 43 A G S < S+ 0 0 51 -3,-1.8 2,-0.2 1,-0.3 -2,-0.1 0.250 75.3 137.1 92.3 -14.4 61.3 85.6 47.0 37 44 A V - 0 0 38 -5,-0.1 -4,-2.7 68,-0.0 2,-0.3 -0.497 36.7-160.1 -69.5 134.5 62.7 82.2 45.8 38 45 A K E -C 32 0B 61 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.892 7.1-166.6-116.7 149.4 64.8 80.5 48.4 39 46 A G E -C 31 0B 0 -8,-2.4 -8,-2.7 -2,-0.3 2,-0.4 -0.973 4.4-154.1-141.6 154.3 67.4 77.8 48.0 40 47 A Y E -C 30 0B 17 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.929 12.2-178.5-133.5 144.3 69.2 75.5 50.3 41 48 A G E -C 29 0B 0 -12,-1.9 -12,-2.8 -2,-0.4 2,-0.4 -0.987 9.6-162.5-141.5 151.9 72.4 73.5 50.7 42 49 A V E +C 28 0B 3 -2,-0.3 -14,-0.2 -14,-0.2 -2,-0.0 -0.999 10.3 178.4-139.3 128.1 73.4 71.2 53.5 43 50 A A E -C 27 0B 0 -16,-2.3 -16,-2.5 -2,-0.4 2,-0.2 -0.954 24.7-119.0-137.0 148.6 77.0 70.0 54.3 44 51 A P E -C 26 0B 1 0, 0.0 2,-0.8 0, 0.0 -18,-0.2 -0.526 13.4-137.1 -83.4 152.3 78.6 67.8 56.9 45 52 A A + 0 0 15 -20,-2.1 2,-1.1 -2,-0.2 9,-0.2 -0.684 34.2 165.1-105.3 88.6 81.3 68.9 59.3 46 53 A T >>> + 0 0 37 -2,-0.8 4,-2.5 1,-0.2 3,-1.3 -0.717 9.5 180.0-107.2 96.7 83.6 65.9 59.2 47 54 A T H 3>5S+ 0 0 16 -2,-1.1 405,-2.4 1,-0.3 4,-0.6 0.824 73.8 58.7 -73.8 -33.0 86.7 67.4 60.8 48 55 A A H 345S+ 0 0 52 403,-0.3 -1,-0.3 -3,-0.1 403,-0.1 0.708 120.8 27.1 -68.1 -18.8 88.9 64.4 60.6 49 56 A I H <45S+ 0 0 42 -3,-1.3 -2,-0.2 3,-0.1 -1,-0.1 0.832 138.4 15.5-110.5 -58.5 88.5 64.3 56.8 50 57 A T H <5S- 0 0 1 -4,-2.5 41,-0.5 2,-0.1 42,-0.5 0.551 91.0-124.8 -95.4 -11.0 87.8 67.7 55.4 51 58 A G << + 0 0 1 -5,-0.9 -4,-0.2 -4,-0.6 2,-0.1 0.437 61.6 143.9 80.7 -1.3 88.9 69.8 58.4 52 59 A D - 0 0 0 -6,-0.5 2,-0.3 -8,-0.1 -1,-0.3 -0.440 28.5-172.9 -71.8 143.8 85.5 71.5 58.4 53 60 A T > - 0 0 2 -2,-0.1 4,-2.7 -7,-0.1 5,-0.2 -0.942 34.2-121.7-126.3 154.3 83.8 72.5 61.7 54 61 A L H > S+ 0 0 10 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.915 115.5 50.8 -58.3 -41.0 80.2 73.8 62.1 55 62 A Q H > S+ 0 0 64 2,-0.2 4,-2.0 1,-0.2 364,-0.3 0.909 112.2 44.8 -67.6 -43.5 81.7 76.9 63.8 56 63 A G H > S+ 0 0 0 362,-0.3 4,-2.9 2,-0.2 5,-0.2 0.926 113.2 50.8 -62.3 -46.7 84.2 77.6 61.0 57 64 A X H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.3 0.923 110.0 50.4 -58.7 -45.1 81.7 77.0 58.3 58 65 A Q H X S+ 0 0 42 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.926 113.4 44.7 -60.1 -47.2 79.2 79.4 59.9 59 66 A Y H X>S+ 0 0 54 -4,-2.0 4,-3.2 2,-0.2 5,-0.6 0.947 113.9 50.0 -61.7 -48.1 81.9 82.1 60.2 60 67 A I H X>S+ 0 0 0 -4,-2.9 5,-2.8 1,-0.2 4,-1.8 0.931 114.2 43.8 -58.9 -48.3 83.1 81.6 56.7 61 68 A I H <>S+ 0 0 0 -4,-2.7 5,-1.9 -5,-0.2 -1,-0.2 0.953 121.2 38.8 -63.9 -48.1 79.7 81.7 55.1 62 69 A R H <5S+ 0 0 123 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.889 129.8 25.2 -71.2 -43.5 78.5 84.7 57.1 63 70 A E H <5S+ 0 0 117 -4,-3.2 -3,-0.2 -5,-0.3 -2,-0.2 0.711 132.8 25.4 -98.3 -20.0 81.6 86.9 57.2 64 71 A I T X>< S+ 0 0 0 -4,-2.3 3,-2.3 2,-0.1 -65,-0.4 0.894 90.9 94.9 -76.7 -43.6 77.4 87.0 47.3 70 77 A L T 3< S+ 0 0 75 -4,-3.2 -65,-0.2 1,-0.3 3,-0.1 -0.264 97.9 10.4 -59.1 130.4 75.0 89.6 48.7 71 78 A G T 3 S+ 0 0 44 -67,-3.2 -1,-0.3 1,-0.3 -66,-0.1 0.298 99.3 128.4 86.3 -9.3 73.7 91.9 45.9 72 79 A S < - 0 0 23 -3,-2.3 -68,-2.0 -68,-0.3 2,-0.3 -0.428 65.7-103.5 -80.9 154.5 75.1 89.8 43.1 73 80 A D B > -A 3 0A 48 -70,-0.2 3,-1.4 1,-0.1 -70,-0.3 -0.593 18.9-136.0 -75.1 134.3 73.2 88.5 40.1 74 81 A L G > S+ 0 0 9 -72,-2.7 3,-1.9 -2,-0.3 -1,-0.1 0.887 105.0 61.6 -52.6 -41.8 72.2 84.9 40.2 75 82 A S G 3 S+ 0 0 88 -73,-0.4 3,-0.4 1,-0.3 -1,-0.3 0.732 97.0 59.4 -62.9 -19.8 73.2 84.5 36.6 76 83 A D G X> + 0 0 66 -3,-1.4 4,-2.6 1,-0.2 3,-0.7 0.202 69.3 123.4 -87.3 11.1 76.8 85.4 37.6 77 84 A Y H <> + 0 0 50 -3,-1.9 4,-2.8 1,-0.2 5,-0.3 0.799 66.3 55.9 -48.4 -39.8 77.1 82.5 40.0 78 85 A K H 3> S+ 0 0 128 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.951 115.3 38.9 -60.6 -45.2 80.2 80.9 38.4 79 86 A Q H <> S+ 0 0 119 -3,-0.7 4,-2.5 2,-0.2 -2,-0.2 0.880 115.1 53.1 -69.1 -39.7 82.1 84.2 38.8 80 87 A T H X S+ 0 0 7 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.925 111.3 45.9 -62.7 -43.9 80.6 84.9 42.2 81 88 A L H X S+ 0 0 4 -4,-2.8 4,-3.2 -5,-0.2 5,-0.3 0.906 111.1 52.1 -69.7 -39.4 81.6 81.5 43.5 82 89 A E H X S+ 0 0 124 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.935 112.9 45.6 -59.7 -46.2 85.1 81.7 42.1 83 90 A L H < S+ 0 0 78 -4,-2.5 4,-0.3 2,-0.2 -2,-0.2 0.898 116.5 45.2 -61.6 -44.5 85.5 85.1 43.8 84 91 A A H >< S+ 0 0 0 -4,-2.6 3,-1.5 -5,-0.2 -2,-0.2 0.940 112.6 49.1 -65.1 -48.7 84.1 83.9 47.1 85 92 A F H >< S+ 0 0 39 -4,-3.2 3,-1.7 1,-0.3 -1,-0.2 0.776 98.3 66.9 -68.8 -25.7 86.1 80.6 47.2 86 93 A K T 3< S+ 0 0 122 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.669 92.7 63.9 -70.9 -10.6 89.4 82.2 46.5 87 94 A K T < S+ 0 0 100 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.3 0.445 101.5 56.2 -86.4 -1.6 89.2 83.9 49.9 88 95 A V < - 0 0 2 -3,-1.7 2,-0.3 323,-0.2 323,-0.3 -0.960 67.5-151.4-138.4 119.3 89.2 80.6 51.7 89 96 A X S S- 0 0 39 321,-2.5 323,-0.1 -2,-0.4 324,-0.1 -0.676 72.7 -21.1 -84.4 143.8 91.8 77.8 51.7 90 97 A F S S+ 0 0 48 -2,-0.3 5,-0.1 1,-0.1 324,-0.1 -0.213 79.4 121.5 55.7-140.6 90.3 74.3 52.4 91 98 A N > + 0 0 5 -41,-0.5 4,-1.4 1,-0.1 3,-0.4 0.931 35.2 168.7 48.6 49.1 87.0 74.3 54.3 92 99 A S H > + 0 0 11 -42,-0.5 4,-2.4 1,-0.2 5,-0.1 0.811 67.4 58.8 -65.8 -29.3 85.5 72.3 51.3 93 100 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.896 102.2 53.7 -68.7 -36.3 82.3 71.5 53.2 94 101 A A H > S+ 0 0 0 -3,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.918 110.6 47.9 -59.0 -42.1 81.6 75.2 53.7 95 102 A K H X S+ 0 0 32 -4,-1.4 4,-2.8 1,-0.2 5,-0.2 0.900 106.8 57.1 -66.0 -41.3 81.9 75.6 49.9 96 103 A X H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.928 103.5 53.0 -53.0 -47.2 79.7 72.6 49.3 97 104 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.915 113.4 42.5 -58.7 -44.8 76.8 74.2 51.3 98 105 A I H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.912 113.5 51.5 -68.4 -44.8 77.0 77.4 49.2 99 106 A D H X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.922 110.9 48.9 -57.3 -46.7 77.4 75.6 45.9 100 107 A L H X S+ 0 0 1 -4,-2.8 4,-2.5 -5,-0.2 -60,-0.2 0.911 108.6 52.4 -61.0 -43.9 74.4 73.4 46.6 101 108 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.889 108.1 52.6 -62.6 -37.9 72.2 76.4 47.6 102 109 A Y H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.910 110.1 47.4 -61.6 -42.9 73.1 78.1 44.3 103 110 A H H X S+ 0 0 5 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.884 108.4 55.2 -66.6 -36.2 72.1 75.0 42.3 104 111 A D H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.948 110.9 45.7 -59.1 -46.6 68.8 74.8 44.3 105 112 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.907 110.6 52.6 -60.7 -45.3 68.1 78.4 43.3 106 113 A L H X S+ 0 0 23 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.906 113.1 44.3 -60.9 -41.7 69.0 77.8 39.6 107 114 A A H ><>S+ 0 0 0 -4,-2.4 5,-2.0 1,-0.2 3,-1.1 0.938 112.2 50.7 -68.8 -47.5 66.7 74.9 39.4 108 115 A K H ><5S+ 0 0 51 -4,-2.5 3,-1.2 1,-0.3 -2,-0.2 0.864 103.8 59.7 -60.4 -33.9 63.8 76.6 41.2 109 116 A E H 3<5S+ 0 0 70 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.771 111.7 40.9 -64.7 -25.5 64.2 79.6 38.8 110 117 A Q T <<5S- 0 0 125 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.339 113.1-121.0 -99.3 3.3 63.5 77.1 36.0 111 118 A D T < 5S+ 0 0 100 -3,-1.2 2,-0.3 -4,-0.4 -3,-0.2 0.883 76.3 109.5 58.1 42.5 60.7 75.3 38.0 112 119 A I S -d 345 0C 29 -2,-0.3 4,-2.6 231,-0.3 233,-0.2 -0.377 35.2-116.0 -74.1 160.1 64.6 69.6 40.0 114 121 A V H > S+ 0 0 0 231,-1.5 4,-2.5 2,-0.2 6,-0.2 0.924 118.1 56.1 -60.8 -43.9 68.4 70.0 40.5 115 122 A A H >>S+ 0 0 7 230,-0.3 5,-2.9 1,-0.2 4,-0.5 0.943 110.6 44.5 -51.7 -48.6 68.8 66.6 38.8 116 123 A K H >45S+ 0 0 119 3,-0.2 3,-1.4 1,-0.2 -1,-0.2 0.922 109.6 55.3 -64.2 -44.4 66.9 67.9 35.8 117 124 A L H 3<5S+ 0 0 44 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.905 107.8 50.2 -50.7 -43.2 68.9 71.2 35.8 118 125 A L H 3<5S- 0 0 28 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.566 127.8 -99.7 -78.7 -6.9 72.1 69.2 35.7 119 126 A G T <<5 + 0 0 50 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.524 69.7 150.1 103.8 8.6 70.8 67.1 32.7 120 127 A A < + 0 0 9 -5,-2.9 -1,-0.3 -6,-0.2 187,-0.2 -0.450 18.7 169.7 -73.4 147.7 69.7 63.9 34.4 121 128 A K + 0 0 194 185,-0.4 -1,-0.1 -2,-0.1 186,-0.1 0.591 60.4 75.0-116.6 -53.2 66.8 61.9 33.0 122 129 A A - 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0 0 0 -6,-0.5 2,-0.3 -8,-0.1 -1,-0.3 -0.421 27.4-173.8 -73.3 146.6 92.0 78.5 59.9 416 60 B T > - 0 0 1 -7,-0.1 4,-2.8 -2,-0.1 5,-0.2 -0.950 34.8-121.4-130.8 153.7 89.3 80.6 61.6 417 61 B L H > S+ 0 0 16 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.912 116.1 50.3 -56.8 -42.0 89.1 81.7 65.2 418 62 B Q H > S+ 0 0 65 2,-0.2 4,-2.0 1,-0.2 -362,-0.3 0.903 112.5 44.4 -66.6 -44.4 85.8 79.9 65.6 419 63 B G H > S+ 0 0 0 -364,-0.3 4,-3.0 2,-0.2 5,-0.2 0.928 114.4 49.5 -62.9 -45.2 87.2 76.6 64.1 420 64 B X H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.3 0.904 110.0 52.5 -60.9 -43.2 90.4 76.8 66.1 421 65 B Q H X S+ 0 0 37 -4,-2.5 4,-2.4 -5,-0.2 5,-0.3 0.937 113.1 42.5 -56.9 -51.0 88.4 77.4 69.3 422 66 B Y H X>S+ 0 0 66 -4,-2.0 4,-2.9 2,-0.2 5,-0.8 0.939 115.7 49.5 -64.3 -46.5 86.2 74.4 68.7 423 67 B I H X>S+ 0 0 0 -4,-3.0 5,-3.0 3,-0.2 4,-1.5 0.942 115.9 41.6 -59.3 -48.9 89.1 72.2 67.6 424 68 B I H <>S+ 0 0 0 -4,-3.0 5,-1.3 -5,-0.2 -1,-0.2 0.935 123.5 36.0 -67.7 -44.7 91.2 73.1 70.6 425 69 B R H <5S+ 0 0 71 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.822 131.7 24.6 -82.1 -35.2 88.5 73.0 73.3 426 70 B E H <5S+ 0 0 107 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.709 131.7 28.0-103.8 -21.3 86.4 70.1 72.0 427 71 B I T X>< S+ 0 0 0 -4,-2.3 3,-2.1 2,-0.1 -71,-0.4 0.902 93.5 93.4 -75.7 -42.9 95.4 66.5 76.2 433 77 B L T 3< S+ 0 0 75 -4,-3.5 -71,-0.2 1,-0.3 3,-0.1 -0.284 97.2 11.9 -62.4 131.3 93.6 66.8 79.6 434 78 B G T 3 S+ 0 0 42 -73,-3.3 -1,-0.3 1,-0.3 -72,-0.1 0.240 99.7 127.1 88.8 -12.3 94.9 64.5 82.3 435 79 B S < - 0 0 20 -3,-2.1 -74,-2.5 -74,-0.3 -1,-0.3 -0.432 65.5-105.5 -80.9 153.1 97.9 63.6 80.2 436 80 B D B > -O 360 0F 41 -76,-0.2 3,-1.9 1,-0.1 -76,-0.3 -0.559 20.6-131.0 -72.3 134.7 101.6 63.8 81.5 437 81 B L G > S+ 0 0 12 -78,-3.3 3,-1.6 -2,-0.3 -1,-0.1 0.867 108.1 61.1 -48.3 -40.6 103.6 66.7 80.1 438 82 B S G 3 S+ 0 0 78 -79,-0.3 3,-0.4 1,-0.3 -1,-0.3 0.642 94.8 63.1 -68.8 -13.3 106.4 64.2 79.2 439 83 B D G <> + 0 0 62 -3,-1.9 4,-2.6 1,-0.2 -1,-0.3 0.152 68.1 121.0 -90.5 13.1 104.0 62.4 76.9 440 84 B Y H <> + 0 0 47 -3,-1.6 4,-2.6 1,-0.2 5,-0.3 0.830 68.3 52.6 -51.8 -40.5 103.7 65.5 74.7 441 85 B K H > S+ 0 0 107 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.939 115.1 40.9 -64.1 -45.7 104.9 63.8 71.5 442 86 B Q H > S+ 0 0 97 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.857 115.3 51.8 -66.7 -39.2 102.4 60.9 71.7 443 87 B T H X S+ 0 0 11 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.940 111.5 45.8 -65.0 -48.1 99.6 63.2 72.8 444 88 B L H X S+ 0 0 4 -4,-2.6 4,-3.2 -5,-0.2 5,-0.3 0.914 112.0 52.0 -62.9 -44.0 100.1 65.7 69.9 445 89 B E H X S+ 0 0 129 -4,-2.1 4,-1.5 -5,-0.3 -1,-0.2 0.943 114.2 42.4 -56.8 -49.2 100.3 62.9 67.4 446 90 B L H < S+ 0 0 96 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.886 118.0 46.0 -67.3 -38.3 97.1 61.3 68.6 447 91 B A H >< S+ 0 0 0 -4,-2.6 3,-1.5 -5,-0.2 -2,-0.2 0.928 111.3 50.9 -68.4 -45.7 95.3 64.6 68.9 448 92 B F H >< S+ 0 0 40 -4,-3.2 3,-1.8 1,-0.3 -1,-0.2 0.808 98.8 65.3 -67.0 -28.1 96.4 66.0 65.5 449 93 B K T 3< S+ 0 0 131 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.691 92.0 65.2 -70.1 -12.4 95.3 62.9 63.7 450 94 B K T < S+ 0 0 100 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.3 0.490 101.1 57.3 -81.0 -4.9 91.7 63.8 64.6 451 95 B V < - 0 0 3 -3,-1.8 2,-0.3 -403,-0.1 -403,-0.3 -0.971 68.5-151.0-136.2 120.9 91.9 66.9 62.5 452 96 B X S S- 0 0 41 -405,-2.4 -403,-0.1 -2,-0.4 -402,-0.1 -0.708 72.5 -22.4 -83.6 142.5 92.6 67.4 58.8 453 97 B F S S+ 0 0 53 -2,-0.3 5,-0.1 1,-0.1 -402,-0.1 -0.232 79.1 122.2 55.6-141.1 94.2 70.8 58.0 454 98 B N > + 0 0 5 -41,-0.5 4,-1.5 1,-0.1 3,-0.5 0.917 34.8 169.5 49.4 47.1 93.6 73.6 60.5 455 99 B S H > + 0 0 10 -42,-0.4 4,-2.3 1,-0.2 5,-0.1 0.809 67.5 58.3 -60.9 -31.0 97.4 73.9 60.9 456 100 B A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.886 101.8 53.6 -70.2 -36.4 97.2 77.1 62.9 457 101 B A H > S+ 0 0 0 -3,-0.5 4,-1.4 1,-0.2 -1,-0.2 0.919 111.3 48.4 -59.3 -41.3 95.0 75.5 65.6 458 102 B K H X S+ 0 0 29 -4,-1.5 4,-2.7 1,-0.2 5,-0.2 0.898 106.2 56.1 -66.3 -41.7 97.8 72.9 65.9 459 103 B X H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.922 103.7 55.1 -54.1 -45.4 100.5 75.6 66.0 460 104 B A H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -1,-0.2 0.930 112.4 42.1 -58.3 -43.1 98.8 77.1 69.1 461 105 B I H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.919 112.6 51.7 -70.5 -45.2 98.9 73.8 71.0 462 106 B D H X S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.900 110.8 50.0 -57.8 -43.2 102.4 72.8 70.0 463 107 B L H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -60,-0.2 0.918 107.6 52.3 -63.7 -43.0 103.7 76.2 71.1 464 108 B A H X S+ 0 0 0 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.891 108.3 52.6 -62.2 -38.5 102.0 76.0 74.5 465 109 B Y H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.919 109.6 47.8 -62.3 -42.7 103.6 72.6 75.0 466 110 B H H X S+ 0 0 5 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.883 107.7 56.1 -64.6 -37.1 107.0 74.0 74.3 467 111 B D H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.944 111.2 44.5 -58.6 -46.4 106.4 76.9 76.6 468 112 B L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.904 110.1 53.8 -62.8 -45.2 105.6 74.3 79.4 469 113 B L H X S+ 0 0 23 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.930 114.3 41.9 -58.3 -45.2 108.6 72.2 78.6 470 114 B A H ><>S+ 0 0 0 -4,-2.4 5,-2.2 2,-0.2 3,-1.0 0.933 113.3 51.6 -65.8 -49.6 111.0 75.2 78.9 471 115 B K H ><5S+ 0 0 52 -4,-2.6 3,-1.7 1,-0.3 -2,-0.2 0.902 105.4 56.3 -55.9 -41.5 109.3 76.6 82.0 472 116 B E H 3<5S+ 0 0 72 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.749 111.3 44.2 -64.9 -23.5 109.6 73.2 83.7 473 117 B Q T <<5S- 0 0 119 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.290 113.4-120.8 -96.8 5.0 113.4 73.4 83.0 474 118 B D T < 5S+ 0 0 105 -3,-1.7 2,-0.3 -4,-0.2 -3,-0.2 0.868 77.0 107.7 58.3 39.0 113.6 77.0 84.1 475 119 B I S -s 708 0H 35 231,-0.3 4,-2.6 -2,-0.3 233,-0.2 -0.407 35.5-115.6 -73.6 160.1 113.7 80.0 77.6 477 121 B V H > S+ 0 0 1 231,-1.6 4,-2.5 2,-0.2 5,-0.2 0.930 119.3 56.3 -60.2 -43.2 112.2 78.0 74.7 478 122 B A H >>S+ 0 0 8 230,-0.3 5,-2.8 1,-0.2 4,-0.6 0.934 109.8 45.4 -53.7 -46.3 115.1 79.2 72.6 479 123 B K H >45S+ 0 0 119 1,-0.2 3,-1.3 3,-0.2 -1,-0.2 0.936 109.8 54.6 -60.8 -48.6 117.5 77.6 75.1 480 124 B L H 3<5S+ 0 0 46 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.873 108.4 49.4 -51.6 -41.1 115.4 74.4 75.3 481 125 B L H 3<5S- 0 0 34 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.584 124.4-102.9 -80.2 -11.4 115.7 74.0 71.5 482 126 B G T <<5 + 0 0 51 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.642 59.4 165.6 101.0 16.6 119.4 74.5 71.6 483 127 B A < + 0 0 12 -5,-2.8 -1,-0.2 -6,-0.2 187,-0.2 -0.358 16.5 176.9 -62.7 143.5 119.8 78.1 70.4 484 128 B K + 0 0 194 185,-0.5 -1,-0.2 -2,-0.1 186,-0.1 0.722 64.9 59.5-106.5 -58.6 123.2 79.8 71.0 485 129 B A - 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