==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 19-JUL-07 2V6K . COMPND 2 MOLECULE: MALEYLPYRUVATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA SP.; . AUTHOR D.K.SHOEMARK,N.-Y.ZHOU,P.A.WILLIAMS,A.T.HADFIELD . 428 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17224.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 21 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 45.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.8 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 0 4 0 0 0 1 5 0 2 0 2 0 2 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 134 0, 0.0 2,-0.3 0, 0.0 59,-0.1 0.000 360.0 360.0 360.0 140.0 -13.6 4.3 75.5 2 0 A K - 0 0 100 56,-0.0 2,-0.2 58,-0.0 26,-0.1 -0.961 360.0 -78.0-152.5 165.3 -10.3 5.6 74.2 3 1 A M - 0 0 13 24,-0.3 26,-3.0 -2,-0.3 2,-0.5 -0.472 36.1-164.7 -77.1 135.5 -8.7 8.2 71.8 4 2 A K E -aB 29 58A 67 54,-2.6 54,-2.9 24,-0.2 2,-0.7 -0.981 6.2-154.0-122.6 122.8 -8.8 7.6 68.1 5 3 A L E -aB 30 57A 0 24,-3.3 26,-2.9 -2,-0.5 2,-0.7 -0.870 2.6-158.5-102.2 109.1 -6.6 9.7 65.8 6 4 A Y E +aB 31 56A 36 50,-2.9 50,-1.7 -2,-0.7 2,-0.2 -0.784 45.5 118.8 -85.2 113.2 -7.9 10.0 62.2 7 5 A N E -a 32 0A 0 24,-2.2 26,-2.6 -2,-0.7 2,-0.3 -0.876 54.3-115.9-163.2-175.4 -4.8 10.9 60.2 8 6 A F - 0 0 1 -2,-0.2 3,-0.4 24,-0.2 7,-0.1 -0.989 22.3-125.4-143.9 145.1 -2.4 10.0 57.5 9 7 A W S S+ 0 0 46 -2,-0.3 2,-1.6 1,-0.3 -1,-0.1 0.952 106.4 45.7 -57.9 -54.5 1.3 9.2 57.5 10 8 A R S S+ 0 0 111 202,-0.1 2,-0.3 197,-0.1 -1,-0.3 -0.579 88.6 113.5 -94.7 70.5 2.5 11.7 54.9 11 9 A S > - 0 0 14 -2,-1.6 4,-2.8 -3,-0.4 5,-0.2 -0.954 56.2-151.7-146.9 120.5 0.6 14.7 56.4 12 10 A G H > S+ 0 0 25 -2,-0.3 4,-2.6 1,-0.2 -1,-0.1 0.891 99.9 45.1 -61.2 -45.2 2.1 17.7 58.0 13 11 A T H > S+ 0 0 16 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.834 114.5 49.8 -71.4 -31.9 -0.8 18.5 60.3 14 12 A S H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.940 112.1 47.8 -65.6 -48.4 -1.1 14.8 61.2 15 13 A H H X S+ 0 0 8 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.913 109.5 54.9 -55.6 -47.3 2.7 14.7 62.0 16 14 A R H X S+ 0 0 7 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.914 112.5 41.6 -52.5 -50.5 2.3 18.0 64.0 17 15 A L H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.881 110.0 57.4 -71.1 -37.5 -0.4 16.4 66.2 18 16 A R H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.898 105.3 52.2 -59.5 -39.7 1.4 13.1 66.5 19 17 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.948 110.9 46.8 -60.6 -47.9 4.5 14.9 67.9 20 18 A A H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.921 112.9 48.8 -61.6 -45.8 2.4 16.6 70.6 21 19 A L H X>S+ 0 0 0 -4,-2.8 5,-2.1 1,-0.2 4,-0.7 0.917 113.2 47.8 -59.0 -44.6 0.5 13.4 71.5 22 20 A N H ><5S+ 0 0 11 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.887 108.1 53.7 -66.5 -39.5 3.8 11.6 71.8 23 21 A L H 3<5S+ 0 0 27 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.878 111.9 46.2 -62.0 -35.6 5.5 14.3 73.9 24 22 A K H 3<5S- 0 0 18 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.597 108.3-128.2 -79.8 -13.0 2.5 14.0 76.3 25 23 A G T <<5 + 0 0 59 -4,-0.7 -3,-0.2 -3,-0.7 -2,-0.1 0.776 51.5 159.7 68.5 27.0 2.7 10.2 76.3 26 24 A V < - 0 0 11 -5,-2.1 -1,-0.2 -6,-0.2 2,-0.1 -0.729 36.5-132.1 -85.9 121.4 -1.0 10.1 75.5 27 25 A P + 0 0 111 0, 0.0 -24,-0.3 0, 0.0 2,-0.3 -0.419 32.7 170.0 -72.0 147.8 -2.0 6.7 74.0 28 26 A Y - 0 0 53 -2,-0.1 2,-0.5 -26,-0.1 -24,-0.2 -0.988 36.4-116.4-154.6 150.7 -4.2 6.7 70.8 29 27 A E E -a 4 0A 83 -26,-3.0 -24,-3.3 -2,-0.3 2,-0.7 -0.786 32.9-132.1 -85.2 130.3 -5.5 4.4 68.2 30 28 A Y E -a 5 0A 39 -2,-0.5 2,-0.6 -26,-0.2 -24,-0.2 -0.765 24.0-174.6 -87.0 114.3 -4.1 5.2 64.7 31 29 A L E -a 6 0A 43 -26,-2.9 -24,-2.2 -2,-0.7 2,-0.2 -0.917 17.6-142.3-114.2 105.8 -6.9 5.3 62.2 32 30 A A E -a 7 0A 49 -2,-0.6 2,-0.5 -26,-0.2 -24,-0.2 -0.456 14.4-169.2 -71.8 131.7 -5.6 5.9 58.7 33 31 A V - 0 0 9 -26,-2.6 2,-1.0 -2,-0.2 7,-0.1 -0.976 23.7-137.5-118.1 109.3 -7.5 8.1 56.4 34 32 A H > - 0 0 62 -2,-0.5 5,-2.6 1,-0.2 3,-0.3 -0.564 21.5-176.0 -79.2 101.7 -5.9 7.6 53.0 35 33 A L T > 5S+ 0 0 24 -2,-1.0 3,-1.0 1,-0.2 -1,-0.2 0.813 82.0 58.4 -68.1 -31.4 -5.7 11.0 51.4 36 34 A G T 3 5S+ 0 0 40 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.866 109.2 44.9 -64.7 -36.8 -4.3 9.7 48.1 37 35 A K T 3 5S- 0 0 140 -3,-0.3 -1,-0.3 1,-0.0 -2,-0.2 0.348 116.1-122.4 -83.3 2.5 -7.4 7.5 47.8 38 36 A E T X 5 + 0 0 80 -3,-1.0 3,-1.5 1,-0.1 -3,-0.2 0.795 59.0 152.8 57.6 35.4 -9.4 10.7 48.8 39 37 A E G > < + 0 0 57 -5,-2.6 3,-1.2 1,-0.3 6,-0.4 0.792 66.6 63.2 -63.1 -27.1 -10.9 8.9 51.7 40 38 A H G 3 S+ 0 0 15 -6,-0.3 -1,-0.3 1,-0.2 9,-0.1 0.696 96.5 58.5 -70.2 -18.1 -11.3 12.2 53.5 41 39 A L G < S+ 0 0 89 -3,-1.5 -1,-0.2 -6,-0.1 -2,-0.2 0.371 86.9 101.2 -94.8 4.0 -13.6 13.4 50.8 42 40 A K S X> S- 0 0 115 -3,-1.2 4,-1.9 -4,-0.2 3,-0.5 -0.520 84.4-115.0 -86.2 156.7 -16.1 10.5 51.4 43 41 A D H 3> S+ 0 0 127 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.807 111.9 64.5 -61.2 -32.1 -19.3 11.0 53.4 44 42 A A H 3> S+ 0 0 79 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.908 108.5 39.4 -59.7 -43.1 -18.1 8.6 56.1 45 43 A F H X> S+ 0 0 9 -3,-0.5 4,-2.9 -6,-0.4 3,-0.9 0.863 109.8 60.4 -74.8 -33.7 -15.3 11.0 57.0 46 44 A K H 3< S+ 0 0 104 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.869 98.3 59.5 -58.2 -36.7 -17.6 14.1 56.6 47 45 A A H 3< S+ 0 0 91 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.800 112.8 38.5 -61.7 -30.5 -19.8 12.6 59.3 48 46 A L H << S+ 0 0 53 -3,-0.9 -2,-0.2 -4,-0.6 -1,-0.2 0.890 135.9 14.5 -83.5 -46.0 -16.8 12.8 61.7 49 47 A N >< - 0 0 2 -4,-2.9 3,-1.9 -9,-0.1 -1,-0.3 -0.926 60.4-160.8-136.7 108.4 -15.4 16.1 60.4 50 48 A P T 3 S+ 0 0 36 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.742 93.9 61.7 -65.9 -19.2 -17.5 18.4 58.2 51 49 A Q T 3 S- 0 0 23 2,-0.1 3,-0.1 306,-0.1 306,-0.1 0.677 97.1-143.0 -76.8 -18.9 -14.3 20.2 57.0 52 50 A Q < + 0 0 33 -3,-1.9 2,-0.3 -7,-0.2 -6,-0.1 0.896 57.3 116.7 56.6 45.3 -13.0 16.9 55.5 53 51 A L - 0 0 35 -8,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.918 59.6 -77.9-131.4 161.4 -9.4 17.5 56.5 54 52 A V S S+ 0 0 14 -2,-0.3 -41,-0.2 -3,-0.1 -47,-0.1 -0.832 86.0 46.0-111.1 154.0 -7.0 15.6 58.8 55 53 A P + 0 0 5 0, 0.0 11,-0.6 0, 0.0 2,-0.3 0.534 54.9 165.4 -87.0 163.6 -6.3 15.2 61.6 56 54 A A E -BC 6 65A 0 -50,-1.7 -50,-2.9 9,-0.1 2,-0.5 -0.983 21.2-151.3-130.4 143.8 -9.4 14.7 63.7 57 55 A L E -BC 5 64A 0 7,-2.6 7,-3.2 -2,-0.3 2,-0.7 -0.948 2.2-158.2-122.1 111.9 -9.2 13.3 67.3 58 56 A D E -BC 4 63A 26 -54,-2.9 -54,-2.6 -2,-0.5 5,-0.2 -0.807 4.2-169.0 -85.9 114.9 -12.1 11.3 68.7 59 57 A T - 0 0 37 3,-2.9 -1,-0.1 -2,-0.7 4,-0.1 0.605 50.9-102.6 -78.1 -11.6 -11.6 11.6 72.5 60 58 A G S S+ 0 0 39 2,-0.4 3,-0.1 -56,-0.1 -57,-0.1 0.058 121.1 53.6 104.7 -20.7 -14.2 8.9 73.1 61 59 A A S S- 0 0 91 1,-0.4 2,-0.3 -60,-0.0 -3,-0.1 0.674 122.4 -9.2-111.0 -35.5 -16.7 11.6 74.0 62 60 A Q - 0 0 105 -5,-0.1 -3,-2.9 2,-0.0 2,-0.6 -0.978 68.3-102.1-157.7 165.6 -16.5 13.8 70.9 63 61 A V E -C 58 0A 17 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.3 -0.859 33.4-158.0 -98.2 118.3 -14.5 14.5 67.7 64 62 A L E -C 57 0A 5 -7,-3.2 -7,-2.6 -2,-0.6 2,-0.3 -0.752 9.7-170.9 -94.4 140.7 -12.1 17.4 67.9 65 63 A I E +C 56 0A 11 -2,-0.4 -9,-0.1 -9,-0.2 5,-0.1 -0.795 46.1 57.4-123.8 170.8 -10.8 19.1 64.8 66 64 A Q >> - 0 0 18 -11,-0.6 4,-2.7 -2,-0.3 3,-0.8 0.941 63.8-135.3 73.6 96.6 -8.2 21.8 64.0 67 65 A S H 3> S+ 0 0 5 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.836 103.1 55.9 -50.6 -38.8 -4.7 20.7 65.0 68 66 A P H 3> S+ 0 0 21 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.929 113.4 41.1 -61.2 -40.3 -3.9 24.2 66.6 69 67 A A H <> S+ 0 0 1 -3,-0.8 4,-2.1 2,-0.2 -2,-0.2 0.870 114.8 51.3 -71.0 -40.8 -6.9 23.9 68.8 70 68 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.917 109.9 49.9 -62.2 -44.0 -6.4 20.2 69.6 71 69 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 -5,-0.3 -2,-0.2 0.917 110.1 49.3 -64.7 -41.6 -2.7 20.9 70.6 72 70 A E H X S+ 0 0 19 -4,-1.9 4,-1.6 -5,-0.2 -1,-0.2 0.888 111.3 51.5 -60.6 -38.8 -3.7 23.8 72.9 73 71 A W H X S+ 0 0 25 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.922 108.3 50.7 -62.9 -45.5 -6.3 21.4 74.4 74 72 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.893 106.8 55.0 -58.3 -41.9 -3.7 18.7 75.0 75 73 A E H < S+ 0 0 31 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.893 114.9 38.7 -60.4 -40.0 -1.4 21.3 76.7 76 74 A E H < S+ 0 0 76 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.853 120.0 45.1 -78.5 -36.6 -4.2 22.1 79.2 77 75 A Q H < S+ 0 0 82 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.804 122.0 34.4 -79.2 -32.7 -5.5 18.6 79.6 78 76 A Y S < S- 0 0 83 -4,-2.6 -1,-0.3 -5,-0.2 -52,-0.1 -0.831 72.9-175.8-126.3 86.3 -2.2 16.8 80.0 79 77 A P + 0 0 88 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.794 42.8 104.6 -61.1 -33.6 0.1 19.2 81.8 80 78 A T S S+ 0 0 118 1,-0.2 2,-0.1 -56,-0.1 3,-0.0 -0.846 80.8 21.8-112.6 131.2 3.4 17.3 81.8 81 79 A P S S- 0 0 60 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.606 95.9-130.2 -77.9 148.3 5.7 17.9 80.1 82 80 A A - 0 0 55 1,-0.1 -2,-0.1 -2,-0.1 4,-0.1 -0.421 21.5-172.5 -65.0 131.4 4.7 21.5 79.4 83 81 A L S S+ 0 0 2 -2,-0.2 81,-2.5 -4,-0.1 82,-0.3 0.386 74.2 52.4-102.5 -1.7 4.7 22.5 75.7 84 82 A L S S- 0 0 19 79,-0.2 7,-0.1 -9,-0.1 -1,-0.1 -0.988 88.8-115.7-128.4 143.4 4.0 26.1 76.4 85 83 A P - 0 0 26 0, 0.0 -2,-0.1 0, 0.0 9,-0.0 -0.267 21.2-123.3 -71.3 168.1 6.0 28.4 78.8 86 84 A A S S+ 0 0 103 -4,-0.1 2,-0.2 4,-0.1 3,-0.0 0.695 83.1 82.7 -86.1 -21.8 4.4 29.9 81.9 87 85 A D S > S- 0 0 85 1,-0.1 4,-2.8 4,-0.0 5,-0.2 -0.621 79.0-126.3 -94.2 146.5 5.0 33.6 81.2 88 86 A A H > S+ 0 0 17 -2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.856 108.4 49.1 -57.2 -42.9 2.9 35.8 78.9 89 87 A D H > S+ 0 0 78 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.952 114.3 44.5 -64.2 -49.9 5.7 37.0 76.7 90 88 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.888 111.3 54.5 -61.1 -42.4 7.1 33.4 76.2 91 89 A R H X S+ 0 0 35 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.929 110.4 46.8 -54.1 -48.6 3.6 32.1 75.5 92 90 A Q H X S+ 0 0 1 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.902 111.9 49.9 -64.4 -41.2 3.1 34.8 72.8 93 91 A R H X S+ 0 0 51 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.901 112.2 46.6 -65.4 -43.5 6.5 34.1 71.2 94 92 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.920 113.8 48.5 -66.3 -43.5 5.9 30.3 71.0 95 93 A R H X S+ 0 0 19 -4,-2.4 4,-2.3 -5,-0.3 -2,-0.2 0.861 110.7 52.3 -62.8 -34.8 2.4 30.8 69.6 96 94 A A H X S+ 0 0 3 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.926 109.0 48.6 -67.8 -44.5 3.8 33.3 67.1 97 95 A L H X S+ 0 0 10 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.940 113.4 48.0 -58.0 -47.3 6.4 30.9 65.9 98 96 A A H X S+ 0 0 3 -4,-2.3 4,-3.3 1,-0.2 3,-0.2 0.910 109.9 52.3 -60.1 -43.5 3.8 28.1 65.6 99 97 A A H X>S+ 0 0 10 -4,-2.3 4,-2.7 2,-0.2 5,-1.2 0.800 98.2 63.6 -70.0 -29.4 1.4 30.5 63.7 100 98 A I H X5S+ 0 0 0 -4,-2.0 4,-0.9 3,-0.2 -1,-0.2 0.958 117.1 31.6 -53.6 -47.3 4.0 31.4 61.1 101 99 A V H X>S+ 0 0 1 -4,-1.3 5,-2.4 -3,-0.2 4,-1.3 0.952 122.7 46.8 -73.0 -50.7 4.0 27.8 60.1 102 100 A G H <5S+ 0 0 2 -4,-3.3 -3,-0.2 1,-0.2 -2,-0.2 0.762 129.4 20.0 -70.8 -29.7 0.3 26.9 60.9 103 101 A C H <5S+ 0 0 8 -4,-2.7 -3,-0.2 -5,-0.2 -1,-0.2 0.801 130.9 35.8 -99.7 -45.3 -1.2 30.0 59.2 104 102 A D H <X5S+ 0 0 0 -4,-1.3 3,-1.1 -6,-0.2 4,-0.9 0.546 115.4 50.1-123.6 -66.4 3.1 28.3 55.3 106 104 A H G >44 S+ 0 0 2 0, 0.0 3,-0.7 0, 0.0 -1,-0.3 0.813 104.9 59.1 -63.6 -26.6 -2.1 25.9 54.4 108 106 A I G <4 S+ 0 0 0 -3,-1.1 -2,-0.2 1,-0.2 -4,-0.0 0.759 111.7 39.2 -72.8 -25.6 -0.7 27.5 51.2 109 107 A N G << S+ 0 0 10 -3,-1.0 -1,-0.2 -4,-0.9 -3,-0.1 0.297 86.1 132.7-107.9 7.6 1.0 24.2 50.1 110 108 A N S X> S- 0 0 36 -3,-0.7 4,-1.9 -4,-0.5 3,-1.3 -0.201 71.2-104.4 -63.1 151.6 -1.8 21.8 51.2 111 109 A R H 3> S+ 0 0 82 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.842 118.1 53.3 -44.9 -50.5 -2.9 19.1 48.8 112 110 A R H 3> S+ 0 0 49 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.825 109.3 50.0 -60.9 -32.6 -6.2 20.8 47.8 113 111 A I H <> S+ 0 0 0 -3,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.938 111.0 47.5 -71.3 -46.9 -4.4 24.0 46.9 114 112 A L H X S+ 0 0 3 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.887 109.8 54.5 -62.6 -37.6 -1.8 22.2 44.7 115 113 A E H X S+ 0 0 44 -4,-2.7 4,-2.9 -5,-0.2 5,-0.3 0.898 107.6 49.9 -60.0 -41.4 -4.6 20.3 43.0 116 114 A Y H X>S+ 0 0 35 -4,-1.6 4,-2.8 2,-0.2 5,-1.1 0.922 109.3 51.5 -64.7 -43.3 -6.3 23.6 42.2 117 115 A L H X5S+ 0 0 0 -4,-2.4 6,-2.3 3,-0.2 4,-0.7 0.917 115.0 43.6 -57.5 -43.6 -3.1 25.0 40.7 118 116 A R H X5S+ 0 0 62 -4,-2.4 4,-0.6 4,-0.3 -2,-0.2 0.945 122.5 34.6 -65.5 -49.7 -2.8 21.8 38.6 119 117 A K H <5S+ 0 0 154 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.769 130.8 28.2 -86.3 -26.8 -6.4 21.6 37.4 120 118 A T H <5S+ 0 0 77 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.1 0.818 133.5 29.0-100.5 -41.2 -7.3 25.3 37.1 121 119 A F H < - 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0 0 23 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.373 47.8-176.0 -59.8 141.2 -18.6 37.7 71.5 378 161 B T >> - 0 0 5 -4,-0.1 4,-1.2 -69,-0.0 3,-1.0 -0.783 46.0 -88.7-128.2 176.3 -15.5 35.5 71.5 379 162 B L H 3> S+ 0 0 4 -81,-2.6 4,-1.4 -2,-0.2 5,-0.2 0.819 122.2 68.3 -60.2 -25.0 -12.3 35.4 69.6 380 163 B A H 3> S+ 0 0 0 -82,-0.3 4,-2.5 1,-0.2 3,-0.4 0.918 99.5 49.3 -57.6 -40.8 -14.1 33.2 67.0 381 164 B D H <> S+ 0 0 0 -3,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.831 103.0 60.9 -67.5 -32.4 -16.2 36.2 66.1 382 165 B C H < S+ 0 0 0 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.831 113.1 37.7 -61.2 -33.7 -13.1 38.4 65.8 383 166 B Y H X S+ 0 0 15 -4,-1.4 4,-1.2 -3,-0.4 -2,-0.2 0.848 115.9 52.2 -82.7 -39.4 -11.9 36.0 63.0 384 167 B L H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.924 102.0 56.6 -67.1 -46.3 -15.3 35.4 61.4 385 168 B V H X S+ 0 0 14 -4,-2.3 4,-2.0 1,-0.3 -1,-0.2 0.921 108.9 44.6 -58.7 -49.7 -16.4 39.0 60.8 386 169 B P H > S+ 0 0 5 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.860 111.8 55.4 -61.7 -31.2 -13.4 40.1 58.8 387 170 B Q H X S+ 0 0 6 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.875 106.1 50.0 -69.2 -36.4 -13.7 36.9 56.8 388 171 B V H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.895 108.9 53.3 -65.5 -39.2 -17.3 37.7 55.9 389 172 B E H X S+ 0 0 90 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.914 108.8 48.7 -61.2 -42.6 -16.2 41.1 54.8 390 173 B S H X S+ 0 0 26 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.903 107.0 56.4 -63.9 -41.0 -13.6 39.5 52.5 391 174 B A H <>S+ 0 0 0 -4,-2.2 5,-2.7 1,-0.2 -1,-0.2 0.913 107.9 48.0 -54.3 -44.0 -16.3 37.2 51.1 392 175 B R H ><5S+ 0 0 120 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.904 108.5 54.7 -65.0 -40.4 -18.3 40.3 50.2 393 176 B R H 3<5S+ 0 0 135 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.883 111.7 44.1 -57.2 -42.0 -15.2 41.9 48.6 394 177 B F T 3<5S- 0 0 13 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.255 114.7-116.1 -93.0 12.4 -14.7 38.8 46.4 395 178 B Q T < 5 + 0 0 159 -3,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.853 50.9 172.3 58.3 40.4 -18.4 38.5 45.5 396 179 B V < - 0 0 17 -5,-2.7 2,-0.4 -6,-0.1 -1,-0.2 -0.672 39.5-113.1 -80.1 131.7 -18.9 35.2 47.2 397 180 B D - 0 0 97 -2,-0.4 -1,-0.1 1,-0.2 -5,-0.0 -0.525 33.5-178.9 -63.9 116.9 -22.5 34.0 47.4 398 181 B L > + 0 0 14 -2,-0.4 3,-2.0 1,-0.2 7,-0.2 0.365 54.0 103.4-101.0 2.9 -23.4 34.0 51.1 399 182 B T T 3 S+ 0 0 97 1,-0.3 -1,-0.2 2,-0.1 6,-0.1 0.869 75.3 58.1 -52.0 -42.7 -26.9 32.7 50.6 400 183 B P T 3 S+ 0 0 71 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.524 98.9 64.9 -66.7 -2.9 -25.9 29.2 51.8 401 184 B Y <> + 0 0 8 -3,-2.0 4,-2.7 1,-0.2 5,-0.2 -0.468 49.5 149.9-123.7 60.2 -24.7 30.5 55.2 402 185 B P H > S+ 0 0 69 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.836 77.4 51.9 -63.2 -33.0 -27.7 32.0 57.1 403 186 B L H > S+ 0 0 53 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.937 112.0 46.1 -68.4 -44.4 -26.2 31.1 60.5 404 187 B I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.922 111.8 51.6 -60.4 -44.9 -22.9 32.9 59.6 405 188 B R H X S+ 0 0 88 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.884 109.2 50.9 -62.6 -36.5 -24.8 35.9 58.2 406 189 B A H X S+ 0 0 56 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.887 110.2 48.7 -68.0 -39.1 -26.8 36.1 61.5 407 190 B V H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.940 112.0 49.7 -63.1 -46.1 -23.6 36.1 63.6 408 191 B D H X S+ 0 0 23 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.918 111.8 48.3 -58.6 -45.2 -22.1 38.8 61.4 409 192 B A H X S+ 0 0 53 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.910 111.3 50.2 -61.6 -43.9 -25.3 40.9 61.7 410 193 B A H >< S+ 0 0 0 -4,-2.4 3,-1.2 -40,-0.3 4,-0.3 0.923 111.9 46.9 -62.1 -45.5 -25.3 40.5 65.5 411 194 B C H >< S+ 0 0 0 -4,-2.8 3,-2.0 1,-0.2 6,-0.4 0.882 104.0 63.6 -62.1 -37.1 -21.7 41.5 65.8 412 195 B G H 3< S+ 0 0 35 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.613 92.9 63.5 -64.4 -14.4 -22.3 44.4 63.5 413 196 B E T << S+ 0 0 103 -3,-1.2 2,-0.4 -4,-0.5 -1,-0.3 0.588 88.2 90.8 -80.8 -13.1 -24.7 45.9 66.1 414 197 B L S X> S- 0 0 50 -3,-2.0 4,-2.6 -4,-0.3 3,-0.5 -0.706 74.2-137.8 -95.9 136.6 -21.9 46.3 68.6 415 198 B D H 3> S+ 0 0 101 -2,-0.4 4,-2.9 1,-0.2 5,-0.2 0.857 102.8 58.3 -55.1 -41.1 -19.7 49.4 68.9 416 199 B A H 3> S+ 0 0 12 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.882 112.3 40.3 -62.4 -38.3 -16.5 47.4 69.3 417 200 B F H X> S+ 0 0 6 -3,-0.5 4,-1.0 -6,-0.4 3,-0.6 0.915 113.8 53.4 -74.0 -44.4 -17.1 45.8 65.9 418 201 B R H >< S+ 0 0 150 -4,-2.6 3,-0.8 -7,-0.3 -2,-0.2 0.916 109.3 48.9 -56.5 -44.7 -18.4 48.9 64.2 419 202 B R H 3< S+ 0 0 113 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.737 110.9 51.6 -68.3 -22.9 -15.3 50.9 65.3 420 203 B A H << S+ 0 0 0 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.589 82.5 115.3 -89.3 -14.5 -13.0 48.1 64.0 421 204 B A S X< S- 0 0 32 -4,-1.0 3,-1.8 -3,-0.8 4,-0.3 -0.245 76.4-116.4 -63.4 144.9 -14.5 47.9 60.5 422 205 B P G > S+ 0 0 13 0, 0.0 3,-1.8 0, 0.0 6,-0.1 0.865 112.8 55.8 -45.3 -48.0 -12.3 48.9 57.5 423 206 B A G 3 S+ 0 0 82 1,-0.3 -2,-0.1 5,-0.1 -198,-0.1 0.646 102.9 57.3 -66.1 -14.7 -14.5 51.8 56.4 424 207 B A G < S+ 0 0 60 -3,-1.8 -1,-0.3 -6,-0.2 -3,-0.1 0.431 85.5 107.9 -94.1 -0.1 -14.2 53.4 59.9 425 208 B Q S X S- 0 0 11 -3,-1.8 3,-1.8 -4,-0.3 -5,-0.1 -0.453 77.3-119.7 -86.9 152.4 -10.4 53.5 59.9 426 209 B P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.802 113.6 47.2 -55.7 -34.3 -8.2 56.7 59.6 427 210 B D T 3 S+ 0 0 35 -5,-0.1 -202,-0.1 2,-0.0 -203,-0.1 0.311 87.7 120.1 -93.9 7.7 -6.5 55.4 56.4 428 211 B S < 0 0 30 -3,-1.8 -5,-0.1 -6,-0.1 -4,-0.0 -0.220 360.0 360.0 -69.4 162.3 -9.8 54.4 54.7 429 212 B A 0 0 146 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.804 360.0 360.0 -65.5 360.0 -11.0 55.8 51.3