==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 29-OCT-10 3PFR . COMPND 2 MOLECULE: MANDELATE RACEMASE/MUCONATE LACTONIZING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOBACILLUS SUCCINOGENES; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,F.MILLS-GRONINGER,S.GHASEMPUR,J.A.GE . 1704 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 56856.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1107 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 93 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 172 10.1 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 . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.7 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 . 68 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 178 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 517 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 0.9 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 9 2 0 2 2 6 6 0 5 9 6 4 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 11 4 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 . 24 8 4 0 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 14 0 0 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 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 7 A S 0 0 139 0, 0.0 3,-0.1 0, 0.0 1392,-0.1 0.000 360.0 360.0 360.0 126.4 12.8 -16.5 37.5 2 8 A V - 0 0 29 1,-0.1 39,-0.1 1390,-0.1 1391,-0.0 -0.435 360.0-107.4 -62.2 123.8 13.8 -15.5 34.0 3 9 A P - 0 0 0 0, 0.0 69,-2.3 0, 0.0 2,-0.4 -0.230 30.4-150.5 -60.1 143.6 10.7 -16.0 31.9 4 10 A V B -A 71 0A 45 67,-0.2 37,-2.0 68,-0.1 2,-0.4 -0.935 23.1-111.2-112.9 136.8 10.8 -18.9 29.5 5 11 A I E +B 40 0B 1 65,-2.6 64,-3.5 -2,-0.4 35,-0.3 -0.553 37.0 174.2 -70.6 122.4 8.9 -18.9 26.2 6 12 A T E + 0 0 70 33,-3.0 2,-0.3 -2,-0.4 34,-0.2 0.629 60.7 15.2-106.7 -18.6 6.1 -21.4 26.4 7 13 A D E -B 39 0B 58 32,-1.6 32,-1.8 60,-0.1 2,-0.4 -0.997 51.1-166.9-154.1 151.1 4.2 -20.7 23.2 8 14 A X E -B 38 0B 7 -2,-0.3 2,-0.4 30,-0.2 30,-0.2 -0.934 11.4-177.7-143.1 122.6 4.6 -19.1 19.8 9 15 A K E -B 37 0B 86 28,-2.8 28,-2.7 -2,-0.4 2,-0.5 -0.921 11.0-162.1-115.7 138.0 1.7 -18.4 17.4 10 16 A V E -B 36 0B 20 -2,-0.4 26,-0.2 26,-0.2 -2,-0.0 -0.986 13.9-177.8-120.5 123.4 1.8 -16.9 14.0 11 17 A I E -B 35 0B 13 24,-2.6 24,-1.8 -2,-0.5 2,-0.2 -0.939 19.7-142.8-127.1 109.4 -1.5 -15.6 12.6 12 18 A P E -B 34 0B 5 0, 0.0 2,-0.3 0, 0.0 22,-0.2 -0.478 28.7-171.5 -64.3 133.3 -2.0 -14.0 9.2 13 19 A V E -B 33 0B 0 20,-2.9 20,-2.2 -2,-0.2 2,-0.3 -0.908 14.5-153.9-131.2 158.3 -4.5 -11.2 9.3 14 20 A A E +B 32 0B 2 377,-1.3 2,-0.3 -2,-0.3 18,-0.2 -0.967 12.2 176.9-131.5 148.0 -6.3 -8.9 6.9 15 21 A G E -B 31 0B 3 16,-2.4 16,-2.0 -2,-0.3 2,-0.3 -0.841 33.8 -89.8-137.9 174.6 -7.8 -5.4 7.2 16 22 A H E -B 30 0B 50 -2,-0.3 2,-0.3 14,-0.2 14,-0.2 -0.682 40.3-178.3 -94.8 147.8 -9.5 -2.9 4.9 17 23 A D - 0 0 2 12,-2.2 129,-0.6 -2,-0.3 2,-0.2 -0.861 27.3-110.4-135.7 163.3 -7.8 -0.2 2.9 18 24 A S - 0 0 2 -2,-0.3 2,-2.3 127,-0.1 142,-0.1 -0.505 49.4 -92.8 -82.4 167.4 -8.6 2.6 0.5 19 25 A X - 0 0 3 117,-0.3 117,-2.6 -2,-0.2 2,-0.1 -0.437 57.1-171.3 -81.1 66.1 -7.7 2.3 -3.2 20 26 A L B -D 135 0C 0 -2,-2.3 7,-2.5 115,-0.2 2,-0.3 -0.392 12.3-138.6 -67.1 132.5 -4.3 3.9 -2.7 21 27 A X E +F 26 0D 0 113,-2.6 113,-0.3 5,-0.2 2,-0.3 -0.697 34.7 146.1 -94.2 141.1 -2.4 4.8 -5.9 22 28 A N E > -F 25 0D 17 3,-2.3 3,-2.5 -2,-0.3 168,-0.2 -0.959 63.3 -84.5-160.5 176.2 1.3 4.2 -6.3 23 29 A V T 3 S+ 0 0 10 166,-0.5 396,-0.5 1,-0.3 399,-0.1 0.846 126.2 56.9 -61.4 -28.8 3.8 3.2 -9.0 24 30 A G T 3 S- 0 0 18 1,-0.2 2,-0.4 394,-0.1 -1,-0.3 0.523 119.2-107.2 -78.2 -4.8 3.1 -0.4 -8.3 25 31 A G E < -F 22 0D 0 -3,-2.5 -3,-2.3 381,-0.1 2,-0.4 -0.957 59.2 -20.2 125.2-135.9 -0.6 0.1 -9.0 26 32 A A E -F 21 0D 0 379,-2.6 383,-0.3 -2,-0.4 -5,-0.2 -0.972 60.0-115.4-124.4 126.7 -3.7 0.3 -6.8 27 33 A H - 0 0 9 -7,-2.5 4,-0.1 -2,-0.4 378,-0.1 -0.279 33.6-118.9 -55.7 138.4 -4.0 -1.1 -3.2 28 34 A S - 0 0 39 2,-0.3 -8,-0.2 1,-0.1 -1,-0.1 -0.359 27.9-105.2 -71.7 158.4 -6.6 -4.0 -2.9 29 35 A P S S+ 0 0 4 0, 0.0 -12,-2.2 0, 0.0 2,-0.4 0.723 110.1 54.5 -56.6 -21.5 -9.6 -3.5 -0.6 30 36 A Y E -B 16 0B 55 -14,-0.2 2,-0.3 115,-0.1 -2,-0.3 -0.961 67.2-167.9-120.0 127.0 -7.7 -5.8 1.8 31 37 A F E -B 15 0B 18 -16,-2.0 -16,-2.4 -2,-0.4 2,-0.3 -0.838 16.5-145.7-105.4 155.1 -4.2 -5.4 3.1 32 38 A T E +B 14 0B 18 -2,-0.3 20,-1.3 -18,-0.2 2,-0.3 -0.867 19.8 169.9-124.9 152.8 -2.4 -8.3 4.9 33 39 A R E -BC 13 51B 5 -20,-2.2 -20,-2.9 -2,-0.3 2,-0.4 -0.926 28.7-121.0-146.9 168.7 0.1 -8.7 7.8 34 40 A N E -BC 12 50B 0 16,-2.1 16,-2.0 -2,-0.3 2,-0.4 -0.971 22.9-153.5-118.7 132.0 1.5 -11.5 9.9 35 41 A I E -BC 11 49B 0 -24,-1.8 -24,-2.6 -2,-0.4 2,-0.5 -0.891 2.2-158.5-107.4 136.0 1.1 -11.5 13.7 36 42 A V E -BC 10 48B 0 12,-2.6 12,-1.9 -2,-0.4 2,-0.5 -0.937 8.5-172.0-106.6 133.2 3.5 -13.1 16.1 37 43 A I E -BC 9 47B 6 -28,-2.7 -28,-2.8 -2,-0.5 2,-0.4 -0.979 2.5-173.8-128.9 119.0 2.2 -13.9 19.6 38 44 A L E -BC 8 46B 0 8,-3.7 8,-2.9 -2,-0.5 2,-0.4 -0.888 3.8-168.7-106.9 142.4 4.6 -15.2 22.3 39 45 A T E -BC 7 45B 39 -32,-1.8 -33,-3.0 -2,-0.4 -32,-1.6 -0.989 7.8-160.9-123.8 139.9 3.6 -16.4 25.8 40 46 A D E > -B 5 0B 3 4,-1.9 3,-1.7 -2,-0.4 -35,-0.2 -0.661 34.9-102.7-114.6 177.5 6.0 -17.0 28.6 41 47 A N T 3 S+ 0 0 87 -37,-2.0 -36,-0.1 1,-0.3 -1,-0.0 0.417 116.6 67.1 -81.0 2.8 5.9 -19.0 31.8 42 48 A S T 3 S- 0 0 56 -38,-0.2 -1,-0.3 2,-0.1 -37,-0.1 0.371 119.6-108.5 -94.6 3.0 5.4 -15.8 33.8 43 49 A G S < S+ 0 0 62 -3,-1.7 2,-0.2 1,-0.3 -2,-0.2 0.714 73.6 139.0 78.3 21.8 2.0 -15.5 32.1 44 50 A H - 0 0 61 -4,-0.1 -4,-1.9 60,-0.0 2,-0.4 -0.665 42.9-143.5 -98.8 156.6 3.0 -12.6 29.9 45 51 A T E -C 39 0B 61 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.2 -0.957 14.2-173.0-118.8 137.0 2.1 -12.0 26.3 46 52 A G E -C 38 0B 0 -8,-2.9 -8,-3.7 -2,-0.4 2,-0.3 -0.993 8.1-168.6-130.5 138.6 4.4 -10.5 23.8 47 53 A V E -C 37 0B 2 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.894 12.1-179.3-131.5 157.3 3.5 -9.5 20.2 48 54 A G E -C 36 0B 0 -12,-1.9 -12,-2.6 -2,-0.3 2,-0.3 -0.953 12.3-148.9-145.3 163.6 5.0 -8.5 16.9 49 55 A E E +C 35 0B 0 -2,-0.3 -14,-0.2 -14,-0.2 50,-0.1 -0.976 15.4 174.0-137.1 144.1 3.7 -7.5 13.4 50 56 A A E -C 34 0B 0 -16,-2.0 -16,-2.1 -2,-0.3 43,-0.1 -0.926 42.4 -76.7-139.6 165.7 5.1 -7.9 9.9 51 57 A P E -C 33 0B 19 0, 0.0 -18,-0.3 0, 0.0 -17,-0.1 -0.267 60.0-105.2 -53.2 156.6 4.1 -7.4 6.3 52 58 A G + 0 0 22 -20,-1.3 4,-0.2 -19,-0.2 351,-0.1 -0.008 62.7 98.8 -82.3-175.0 1.9 -10.1 5.0 53 59 A G S > S- 0 0 11 -20,-0.2 4,-2.1 1,-0.1 5,-0.1 -0.083 74.0 -94.5 111.9 149.8 2.5 -13.0 2.6 54 60 A A H > S+ 0 0 54 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.800 117.4 61.7 -67.9 -32.4 3.3 -16.7 2.9 55 61 A T H > S+ 0 0 79 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.965 111.1 38.0 -60.0 -52.0 7.0 -16.2 2.7 56 62 A I H > S+ 0 0 2 -4,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.903 117.6 51.2 -65.0 -42.0 7.1 -14.2 5.9 57 63 A E H X S+ 0 0 50 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.930 111.2 47.9 -60.9 -45.2 4.4 -16.4 7.5 58 64 A N H X S+ 0 0 92 -4,-3.4 4,-2.6 1,-0.2 5,-0.2 0.918 108.3 54.8 -64.2 -41.7 6.4 -19.5 6.7 59 65 A A H X S+ 0 0 20 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.2 0.932 110.9 45.4 -55.0 -48.6 9.6 -18.1 8.1 60 66 A L H X S+ 0 0 0 -4,-2.1 4,-0.9 2,-0.2 3,-0.2 0.914 111.2 51.5 -63.0 -43.8 8.0 -17.4 11.4 61 67 A T H >< S+ 0 0 54 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.932 107.9 52.2 -61.9 -45.1 6.3 -20.8 11.6 62 68 A E H 3< S+ 0 0 149 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.825 105.8 58.3 -56.1 -32.2 9.6 -22.5 10.9 63 69 A A H >< S+ 0 0 7 -4,-1.3 3,-1.5 -5,-0.2 4,-0.3 0.740 79.8 88.6 -71.6 -25.5 11.1 -20.5 13.8 64 70 A I G XX S+ 0 0 51 -3,-1.1 4,-2.8 -4,-0.9 3,-2.1 0.871 87.2 49.1 -43.3 -52.8 8.6 -21.7 16.4 65 71 A P G 34 S+ 0 0 95 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.790 111.4 51.7 -60.7 -28.1 10.8 -24.7 17.5 66 72 A H G <4 S+ 0 0 116 -3,-1.5 -2,-0.2 -4,-0.3 -3,-0.1 0.269 117.8 37.2 -92.6 11.6 13.8 -22.4 17.8 67 73 A V T X4 S+ 0 0 2 -3,-2.1 3,-1.5 -4,-0.3 -62,-0.3 0.648 93.5 85.7-123.6 -45.8 12.0 -20.0 20.0 68 74 A V T 3< S+ 0 0 52 -4,-2.8 -62,-0.2 1,-0.2 -28,-0.1 -0.362 95.2 23.0 -64.8 134.9 9.8 -22.0 22.3 69 75 A G T 3 S+ 0 0 52 -64,-3.5 -1,-0.2 1,-0.3 -63,-0.1 0.430 94.3 119.6 91.4 0.8 11.4 -23.2 25.5 70 76 A R < - 0 0 64 -3,-1.5 -65,-2.6 -65,-0.1 -1,-0.3 -0.765 67.9-115.8-100.0 143.7 14.2 -20.6 25.4 71 77 A P B > -A 4 0A 45 0, 0.0 3,-1.1 0, 0.0 -67,-0.2 -0.531 21.0-129.4 -72.9 144.4 14.7 -18.1 28.3 72 78 A I G > S+ 0 0 0 -69,-2.3 3,-1.6 1,-0.2 4,-0.1 0.631 95.7 85.4 -73.4 -12.5 14.2 -14.5 27.1 73 79 A S G 3 S+ 0 0 6 -70,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.821 90.5 48.7 -57.4 -31.6 17.5 -13.4 28.6 74 80 A I G <> + 0 0 22 -3,-1.1 4,-2.7 1,-0.2 3,-0.4 -0.099 69.2 131.8-100.3 36.1 19.2 -14.5 25.4 75 81 A L H <> + 0 0 13 -3,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.818 68.5 59.8 -61.7 -29.1 16.8 -12.7 23.0 76 82 A N H > S+ 0 0 29 -3,-0.3 4,-2.2 1323,-0.3 -1,-0.2 0.934 110.9 41.2 -59.5 -46.8 19.8 -11.2 21.1 77 83 A K H > S+ 0 0 43 -3,-0.4 4,-3.7 2,-0.2 5,-0.2 0.879 111.4 54.8 -67.4 -43.0 21.0 -14.7 20.3 78 84 A I H X S+ 0 0 2 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.947 113.9 43.5 -54.8 -43.8 17.4 -16.0 19.6 79 85 A V H X S+ 0 0 6 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.864 115.3 47.4 -70.9 -38.6 17.1 -13.2 17.1 80 86 A N H X S+ 0 0 30 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.874 108.5 56.0 -68.2 -38.0 20.6 -13.8 15.7 81 87 A D H < S+ 0 0 69 -4,-3.7 -2,-0.2 1,-0.2 -1,-0.2 0.878 109.3 46.4 -62.7 -39.4 19.8 -17.5 15.4 82 88 A X H < S+ 0 0 30 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.892 106.6 57.7 -70.6 -38.9 16.8 -16.7 13.3 83 89 A H H < 0 0 52 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.876 360.0 360.0 -51.4 -36.9 18.8 -14.4 11.1 84 90 A N < 0 0 134 -4,-1.6 -3,-0.0 -5,-0.1 0, 0.0 -0.158 360.0 360.0 -85.7 360.0 21.1 -17.3 10.4 85 ! 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 86 106 A T > 0 0 125 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 136.7 14.7 -13.5 0.1 87 107 A F H > + 0 0 109 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.910 360.0 52.6 -49.4 -48.1 16.9 -11.4 2.5 88 108 A E H > S+ 0 0 91 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.933 112.2 41.0 -57.7 -55.0 14.2 -8.7 2.7 89 109 A L H > S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.902 112.3 57.3 -65.5 -37.1 11.2 -10.9 3.6 90 110 A R H X S+ 0 0 102 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.927 107.0 48.6 -58.4 -42.3 13.4 -12.9 5.9 91 111 A V H X S+ 0 0 8 -4,-2.4 4,-3.0 -5,-0.2 -1,-0.2 0.878 103.7 59.3 -69.0 -36.0 14.2 -9.8 7.9 92 112 A N H X S+ 0 0 2 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.944 109.1 46.4 -51.9 -48.5 10.5 -8.7 8.1 93 113 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 3,-0.3 0.955 111.0 50.7 -57.7 -52.2 9.9 -12.0 9.9 94 114 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.909 107.9 54.1 -55.1 -44.6 12.9 -11.5 12.2 95 115 A A H X S+ 0 0 0 -4,-3.0 4,-2.6 201,-0.3 -1,-0.2 0.887 105.6 51.9 -56.3 -42.8 11.7 -8.0 13.1 96 116 A A H X S+ 0 0 0 -4,-1.8 4,-1.8 -3,-0.3 -1,-0.2 0.900 111.2 48.2 -66.3 -36.1 8.3 -9.3 14.1 97 117 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.918 110.4 51.1 -66.4 -43.4 10.0 -11.9 16.4 98 118 A E H X S+ 0 0 4 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.908 107.2 54.3 -63.9 -39.4 12.3 -9.3 17.9 99 119 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -52,-0.2 0.953 110.4 45.7 -52.7 -51.4 9.3 -7.0 18.6 100 120 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.928 113.6 48.9 -66.0 -43.5 7.5 -9.8 20.5 101 121 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.927 111.6 48.5 -58.2 -48.6 10.7 -10.7 22.5 102 122 A L H X S+ 0 0 10 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.809 106.8 58.4 -62.9 -30.7 11.4 -7.1 23.4 103 123 A D H X S+ 0 0 2 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.967 110.7 41.6 -59.6 -49.3 7.8 -6.8 24.5 104 124 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.850 114.9 51.0 -69.6 -37.2 8.3 -9.7 27.0 105 125 A X H X S+ 0 0 10 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.925 110.0 49.7 -65.0 -46.3 11.7 -8.4 28.1 106 126 A G H X>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 4,-0.7 0.875 112.7 47.0 -61.1 -38.7 10.3 -4.9 28.7 107 127 A Q H <5S+ 0 0 45 -4,-2.0 -1,-0.2 270,-0.3 -2,-0.2 0.850 110.8 51.9 -71.8 -35.7 7.5 -6.4 30.8 108 128 A F H <5S+ 0 0 40 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.893 118.1 38.9 -63.6 -36.6 9.9 -8.6 32.7 109 129 A L H <5S- 0 0 7 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.459 108.8-121.8 -94.3 -2.8 12.0 -5.4 33.4 110 130 A G T <5S+ 0 0 54 -4,-0.7 -3,-0.2 1,-0.2 -4,-0.1 0.825 74.7 106.8 68.7 32.4 9.1 -3.0 34.0 111 131 A V S -g 378 0E 25 0, 0.0 3,-2.6 0, 0.0 4,-0.5 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419 D P S S+ 0 0 140 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.810 90.7 6.9 -60.3 -26.2 52.1 12.0 44.6 1684 420 D N - 0 0 105 2,-0.1 -3,-0.0 -5,-0.1 -4,-0.0 -0.994 52.9-145.6-160.4 143.9 49.6 11.7 41.7 1685 421 D G S S+ 0 0 11 -2,-0.3 2,-0.2 -3,-0.1 -369,-0.2 0.480 71.7 107.5 -88.7 -3.4 47.3 9.3 40.0 1686 422 D A S S- 0 0 57 -349,-0.1 2,-0.3 1,-0.1 -349,-0.1 -0.491 74.4-115.7 -80.5 142.9 47.9 10.9 36.6 1687 423 D R + 0 0 138 -2,-0.2 2,-0.2 -351,-0.2 -1,-0.1 -0.618 36.8 169.5 -80.3 133.7 50.0 9.2 33.9 1688 424 D N > + 0 0 84 -2,-0.3 3,-0.8 -378,-0.1 -378,-0.1 -0.728 14.2 179.6-147.6 90.7 53.2 10.9 33.0 1689 425 D D T 3 S+ 0 0 9 -2,-0.2 -379,-3.0 1,-0.2 4,-0.4 0.461 75.9 73.6 -71.4 -1.6 55.6 8.9 30.8 1690 426 D A T 3> S+ 0 0 22 -381,-0.2 4,-0.8 2,-0.1 3,-0.4 0.839 80.6 68.9 -83.4 -35.2 58.1 11.8 30.8 1691 427 D I T X4 S+ 0 0 88 -3,-0.8 3,-1.5 1,-0.2 4,-0.4 0.925 102.6 41.6 -47.0 -59.3 59.3 11.5 34.4 1692 428 D P G >4 S+ 0 0 2 0, 0.0 3,-0.7 0, 0.0 4,-0.4 0.735 106.2 67.9 -68.7 -16.9 61.2 8.2 33.9 1693 429 D X G >> S+ 0 0 0 -3,-0.4 4,-2.4 -4,-0.4 3,-1.0 0.748 80.7 76.2 -69.7 -23.4 62.5 9.6 30.6 1694 430 D Q G << S+ 0 0 64 -3,-1.5 -1,-0.2 -4,-0.8 -3,-0.1 0.849 87.9 60.4 -57.8 -33.1 64.6 12.2 32.5 1695 431 D F G <4 S+ 0 0 78 -3,-0.7 -1,-0.3 -4,-0.4 -2,-0.2 0.825 109.1 41.0 -67.1 -32.5 67.1 9.5 33.3 1696 432 D Y T <4 S+ 0 0 49 -3,-1.0 -2,-0.2 -4,-0.4 -1,-0.2 0.893 138.0 9.4 -76.9 -42.6 67.8 8.8 29.7 1697 433 D Y S >< S- 0 0 73 -4,-2.4 3,-1.8 3,-0.0 -1,-0.3 -0.907 80.5-128.1-142.8 109.1 67.7 12.5 28.8 1698 434 D P T 3 S+ 0 0 124 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.323 98.6 12.1 -54.8 133.1 67.7 15.3 31.3 1699 435 D G T 3 S+ 0 0 49 1,-0.2 -5,-0.1 -9,-0.1 -4,-0.0 0.719 90.4 175.8 68.8 23.1 64.8 17.7 30.5 1700 436 D W < - 0 0 12 -3,-1.8 2,-0.3 -10,-0.2 -1,-0.2 -0.301 9.0-167.1 -60.8 140.4 63.3 15.2 28.0 1701 437 D K - 0 0 161 7,-0.1 2,-0.2 -8,-0.1 -392,-0.1 -0.952 24.3-106.2-129.1 151.9 60.0 16.3 26.4 1702 438 D F - 0 0 115 -2,-0.3 2,-0.4 -394,-0.1 -394,-0.1 -0.483 30.2-166.0 -76.6 145.3 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