==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 04-SEP-08 2JL4 . COMPND 2 MOLECULE: MALEYLPYRUVATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA SP. U2; . AUTHOR D.K.SHOEMARK,N.Y ZHOU,P.A.WILLIAMS,A.T.HADFIELD . 424 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 3.8 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 . 19 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 185 43.6 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 2 0 2 0 0 1 2 3 2 0 0 2 0 2 0 0 0 0 0 0 2 0 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 M 0 0 56 0, 0.0 26,-3.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 138.2 21.4 -10.8 39.4 2 2 A K E -aB 27 56A 80 54,-2.7 54,-2.5 24,-0.2 2,-0.7 -0.977 360.0-154.5-123.0 123.0 21.8 -7.0 39.2 3 3 A L E -aB 28 55A 0 24,-3.0 26,-2.6 -2,-0.5 2,-0.8 -0.859 3.8-160.0-101.6 109.5 19.7 -4.6 41.3 4 4 A Y E +aB 29 54A 37 50,-3.0 50,-1.8 -2,-0.7 2,-0.2 -0.795 43.9 120.7 -86.1 110.1 19.4 -1.2 39.7 5 5 A N E -a 30 0A 0 24,-2.1 26,-3.0 -2,-0.8 2,-0.3 -0.860 55.3-113.5-157.9-172.4 18.4 1.0 42.6 6 6 A F > - 0 0 26 -2,-0.2 3,-0.6 24,-0.2 7,-0.1 -0.991 25.8-123.6-142.6 142.5 19.0 4.0 44.9 7 7 A W T 3 S+ 0 0 28 -2,-0.3 -1,-0.1 1,-0.2 200,-0.1 0.901 109.0 34.4 -59.8 -47.8 19.9 4.1 48.6 8 8 A R T 3 S+ 0 0 111 197,-0.1 2,-0.2 4,-0.1 -1,-0.2 0.519 87.2 119.5 -89.4 -3.1 17.1 6.3 49.8 9 9 A S <> - 0 0 13 -3,-0.6 4,-2.4 1,-0.1 5,-0.2 -0.449 57.0-149.5 -60.4 122.7 14.5 5.0 47.3 10 10 A G H > S+ 0 0 18 -2,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.879 97.7 46.6 -63.0 -42.2 11.6 3.5 49.3 11 11 A T H > S+ 0 0 14 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.880 111.5 52.1 -67.9 -40.6 10.8 0.9 46.6 12 12 A S H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.934 111.4 47.5 -55.4 -49.0 14.5 0.0 46.3 13 13 A H H X S+ 0 0 7 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.895 109.3 54.4 -59.0 -44.8 14.6 -0.5 50.1 14 14 A R H X S+ 0 0 7 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.933 111.6 43.5 -53.8 -50.5 11.4 -2.6 49.9 15 15 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.886 109.1 58.1 -67.0 -39.4 13.0 -4.9 47.3 16 16 A R H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.911 105.2 50.3 -55.2 -48.0 16.3 -5.1 49.2 17 17 A I H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.934 111.5 48.0 -55.6 -49.9 14.5 -6.5 52.3 18 18 A A H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.901 113.7 46.8 -60.2 -44.4 12.8 -9.2 50.2 19 19 A L H <>S+ 0 0 0 -4,-2.6 5,-2.5 2,-0.2 4,-0.3 0.908 114.0 48.1 -62.5 -45.1 16.0 -10.2 48.5 20 20 A N H ><5S+ 0 0 12 -4,-2.8 3,-0.7 3,-0.2 -2,-0.2 0.889 110.2 51.2 -62.9 -42.5 17.9 -10.2 51.8 21 21 A L H 3<5S+ 0 0 26 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.873 112.0 46.7 -62.5 -39.9 15.2 -12.3 53.5 22 22 A K T 3<5S- 0 0 17 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.517 110.6-129.3 -77.0 -8.1 15.3 -14.9 50.7 23 23 A G T < 5 + 0 0 57 -3,-0.7 -3,-0.2 -4,-0.3 -2,-0.1 0.808 51.4 158.9 61.7 32.4 19.1 -14.7 51.0 24 24 A V < - 0 0 11 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.2 -0.771 35.8-132.7 -91.1 125.2 19.4 -14.1 47.3 25 25 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.517 31.3 168.7 -80.3 143.5 22.7 -12.5 46.2 26 26 A Y - 0 0 55 -2,-0.2 2,-0.5 -23,-0.0 -24,-0.2 -0.991 37.6-111.6-148.4 154.6 22.8 -9.6 43.8 27 27 A E E -a 2 0A 106 -26,-3.3 -24,-3.0 -2,-0.3 2,-0.8 -0.799 34.4-131.1 -85.4 124.7 25.1 -7.0 42.4 28 28 A Y E -a 3 0A 39 -2,-0.5 2,-0.6 -26,-0.2 -24,-0.2 -0.707 26.2-176.6 -79.5 108.2 24.2 -3.5 43.6 29 29 A L E -a 4 0A 43 -26,-2.6 -24,-2.1 -2,-0.8 2,-0.2 -0.927 18.8-140.9-107.4 108.4 24.1 -1.1 40.6 30 30 A A E -a 5 0A 50 -2,-0.6 2,-0.5 -26,-0.2 -24,-0.2 -0.466 16.0-170.6 -74.2 133.2 23.4 2.5 41.8 31 31 A V - 0 0 8 -26,-3.0 2,-0.8 -2,-0.2 7,-0.1 -0.935 22.5-139.3-122.8 103.5 21.1 4.7 39.7 32 32 A H > - 0 0 67 -2,-0.5 5,-2.5 1,-0.2 6,-0.3 -0.512 19.5-175.3 -75.0 106.0 21.3 8.2 41.2 33 33 A L T > 5S+ 0 0 21 -2,-0.8 3,-0.7 3,-0.2 -1,-0.2 0.850 84.0 56.0 -68.2 -35.9 17.8 9.8 41.3 34 34 A G T 3 5S+ 0 0 47 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.853 111.0 44.3 -64.9 -35.8 19.1 13.2 42.5 35 35 A K T 3 5S- 0 0 141 -3,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.457 113.2-127.5 -81.9 -5.8 21.4 13.3 39.4 36 36 A E T X 5 + 0 0 72 -3,-0.7 3,-1.4 -4,-0.2 -3,-0.2 0.818 56.0 152.6 61.2 35.1 18.4 12.1 37.4 37 37 A E G > < + 0 0 68 -5,-2.5 3,-0.9 1,-0.3 6,-0.4 0.767 70.0 61.9 -63.9 -25.2 20.4 9.2 35.9 38 38 A H G 3 S+ 0 0 15 -6,-0.3 -1,-0.3 1,-0.2 9,-0.1 0.677 95.8 59.0 -71.8 -19.7 17.0 7.4 35.6 39 39 A L G < S+ 0 0 92 -3,-1.4 2,-0.2 -6,-0.1 -1,-0.2 0.441 88.7 98.3 -91.6 1.4 15.7 10.1 33.3 40 40 A K S X> S- 0 0 115 -3,-0.9 4,-1.6 -4,-0.2 3,-1.3 -0.599 85.3-117.4 -90.0 149.0 18.5 9.4 30.8 41 41 A D H 3> S+ 0 0 135 1,-0.3 4,-1.5 -2,-0.2 -1,-0.1 0.787 111.0 67.7 -50.6 -34.9 18.1 7.2 27.6 42 42 A A H 34 S+ 0 0 85 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.870 106.3 38.6 -57.1 -38.8 20.7 4.9 29.1 43 43 A F H X> S+ 0 0 10 -3,-1.3 4,-3.0 -6,-0.4 3,-1.1 0.821 106.2 65.4 -83.3 -30.4 18.4 3.8 31.8 44 44 A K H 3< S+ 0 0 103 -4,-1.6 -2,-0.2 1,-0.3 -1,-0.2 0.812 94.1 61.9 -58.4 -32.1 15.3 3.8 29.6 45 45 A A T 3< S+ 0 0 91 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.820 112.6 36.5 -60.9 -33.1 17.0 0.9 27.7 46 46 A L T <4 S+ 0 0 46 -3,-1.1 -2,-0.2 -4,-0.4 -1,-0.2 0.873 137.0 14.3 -84.1 -46.7 16.8 -1.1 31.0 47 47 A N >< - 0 0 2 -4,-3.0 3,-1.5 1,-0.1 -1,-0.3 -0.906 60.6-163.2-136.7 105.8 13.4 0.2 32.2 48 48 A P T 3 S+ 0 0 38 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.785 94.2 59.1 -58.2 -29.3 11.1 2.1 29.8 49 49 A Q T 3 S- 0 0 26 304,-0.1 304,-0.1 2,-0.1 3,-0.1 0.739 101.4-140.3 -72.2 -22.6 9.1 3.4 32.7 50 50 A Q < + 0 0 35 -3,-1.5 2,-0.3 1,-0.2 -6,-0.1 0.923 57.1 117.7 61.4 49.3 12.3 5.0 34.0 51 51 A L - 0 0 34 -8,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.929 59.0 -80.7-130.6 160.2 11.8 4.3 37.7 52 52 A V S S+ 0 0 15 -2,-0.3 -41,-0.2 -3,-0.1 -47,-0.1 -0.805 86.8 50.2-102.1 155.5 13.8 2.3 40.3 53 53 A P + 0 0 6 0, 0.0 11,-0.6 0, 0.0 2,-0.4 0.573 55.5 166.9 -90.3 164.6 14.1 -0.5 41.1 54 54 A A E -BC 4 63A 0 -50,-1.8 -50,-3.0 9,-0.1 2,-0.6 -0.993 21.0-149.5-131.2 137.9 14.8 -2.8 38.1 55 55 A L E -BC 3 62A 0 7,-3.1 7,-3.6 -2,-0.4 2,-0.8 -0.917 4.4-161.3-114.4 109.7 16.1 -6.4 38.5 56 56 A D E -BC 2 61A 26 -54,-2.5 -54,-2.7 -2,-0.6 5,-0.3 -0.800 4.9-171.0 -81.8 114.3 18.2 -8.0 35.9 57 57 A T - 0 0 33 3,-3.3 -1,-0.1 -2,-0.8 4,-0.1 0.368 51.9-101.5 -87.0 4.4 17.9 -11.7 36.6 58 58 A G S S+ 0 0 65 2,-0.4 3,-0.1 -56,-0.1 -1,-0.1 -0.387 121.8 46.2 102.8 -48.9 20.7 -12.5 34.1 59 59 A A S S+ 0 0 95 1,-0.2 2,-0.3 -2,-0.1 -3,-0.1 0.679 122.9 11.2 -97.8 -24.5 18.1 -13.6 31.5 60 60 A Q - 0 0 59 -5,-0.1 -3,-3.3 2,-0.0 2,-0.7 -0.992 65.8-118.2-153.5 155.0 15.6 -10.6 31.8 61 61 A V E -C 56 0A 53 -2,-0.3 2,-0.4 -5,-0.3 -5,-0.3 -0.897 32.5-159.5 -99.1 115.5 15.1 -7.2 33.3 62 62 A L E -C 55 0A 5 -7,-3.6 -7,-3.1 -2,-0.7 2,-0.3 -0.759 8.4-171.9 -95.0 138.3 12.2 -7.1 35.7 63 63 A I E +C 54 0A 14 -2,-0.4 -9,-0.1 -9,-0.2 4,-0.1 -0.811 47.6 56.9-124.0 167.3 10.3 -4.0 36.7 64 64 A Q >> - 0 0 17 -11,-0.6 4,-2.5 -2,-0.3 3,-0.6 0.934 63.3-138.4 73.1 98.2 7.6 -3.1 39.3 65 65 A S H 3> S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.814 101.0 55.8 -54.9 -38.8 8.7 -4.0 42.9 66 66 A P H 3> S+ 0 0 21 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.926 113.8 41.6 -59.7 -42.4 5.3 -5.4 43.9 67 67 A A H <> S+ 0 0 0 -3,-0.6 4,-1.7 2,-0.2 -2,-0.2 0.857 114.0 51.9 -69.3 -41.6 5.4 -7.8 40.9 68 68 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.902 110.6 48.5 -62.3 -42.0 9.2 -8.6 41.5 69 69 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.901 110.3 49.6 -69.5 -40.9 8.5 -9.5 45.2 70 70 A E H X S+ 0 0 25 -4,-1.8 4,-1.3 -5,-0.2 -1,-0.2 0.842 111.7 52.6 -61.8 -33.9 5.5 -11.7 44.3 71 71 A W H X S+ 0 0 11 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.896 107.8 49.1 -65.5 -45.2 8.0 -13.3 41.8 72 72 A L H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 -2,-0.2 0.865 105.9 57.2 -63.7 -39.7 10.6 -13.9 44.5 73 73 A E H < S+ 0 0 30 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.879 114.0 39.0 -61.6 -38.2 8.1 -15.5 46.8 74 74 A E H < S+ 0 0 112 -4,-1.3 -2,-0.2 -5,-0.1 -1,-0.2 0.874 120.4 45.1 -75.6 -40.8 7.3 -18.1 44.1 75 75 A Q H < S+ 0 0 81 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.824 123.9 31.4 -73.3 -34.8 10.9 -18.5 42.9 76 76 A Y S < S- 0 0 79 -4,-3.2 -1,-0.3 -5,-0.2 -52,-0.1 -0.818 70.7-178.7-130.0 85.3 12.5 -18.7 46.3 77 77 A P + 0 0 87 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.773 44.0 105.0 -64.5 -31.0 10.0 -20.4 48.7 78 78 A T S S+ 0 0 118 1,-0.2 2,-0.1 -56,-0.1 3,-0.0 -0.876 79.7 25.3-110.9 131.1 12.1 -20.3 51.9 79 79 A P S S- 0 0 59 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 0.539 96.3-131.3 -77.8 144.5 11.5 -18.3 54.1 80 80 A A - 0 0 59 1,-0.2 -2,-0.1 -2,-0.1 4,-0.1 -0.399 24.0-177.2 -61.6 125.9 7.8 -17.9 53.2 81 81 A L S S+ 0 0 2 -2,-0.1 81,-2.2 -4,-0.1 82,-0.3 0.431 72.1 53.9-102.9 -6.4 6.9 -14.2 53.0 82 82 A L S S- 0 0 18 79,-0.2 7,-0.1 -9,-0.1 -1,-0.1 -0.992 90.5-116.1-123.5 138.9 3.2 -14.9 52.3 83 83 A P - 0 0 29 0, 0.0 -2,-0.1 0, 0.0 6,-0.0 -0.125 21.4-118.7 -68.0 169.6 1.0 -17.1 54.5 84 84 A A S S+ 0 0 94 -4,-0.1 2,-0.3 4,-0.1 3,-0.0 0.777 85.8 75.7 -84.0 -28.6 -0.5 -20.4 53.2 85 85 A D S > S- 0 0 86 1,-0.1 4,-2.7 4,-0.0 5,-0.2 -0.629 79.2-125.3 -95.5 148.6 -4.2 -19.6 53.6 86 86 A A H > S+ 0 0 13 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.850 109.0 49.5 -56.6 -47.5 -6.3 -17.4 51.4 87 87 A D H > S+ 0 0 62 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.900 114.0 46.8 -61.2 -44.1 -7.7 -15.1 54.2 88 88 A G H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.902 112.0 50.5 -62.6 -46.6 -4.1 -14.5 55.5 89 89 A R H X S+ 0 0 66 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.947 109.5 50.4 -53.2 -54.8 -2.7 -13.9 52.0 90 90 A Q H X S+ 0 0 6 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.855 111.7 48.9 -55.1 -38.6 -5.4 -11.3 51.3 91 91 A R H X S+ 0 0 97 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.887 111.6 46.5 -75.3 -41.3 -4.7 -9.5 54.6 92 92 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.939 114.0 50.4 -61.2 -48.2 -0.9 -9.3 54.1 93 93 A R H X S+ 0 0 29 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.867 108.9 51.9 -58.0 -39.4 -1.5 -8.1 50.5 94 94 A A H X S+ 0 0 4 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.901 109.2 48.7 -64.7 -44.7 -4.0 -5.4 51.7 95 95 A L H X S+ 0 0 11 -4,-1.9 4,-1.4 1,-0.2 -2,-0.2 0.931 113.2 47.9 -60.8 -46.8 -1.5 -4.0 54.3 96 96 A A H X S+ 0 0 4 -4,-2.3 4,-3.5 1,-0.2 -2,-0.2 0.895 109.8 53.4 -59.8 -41.0 1.2 -4.0 51.6 97 97 A A H X>S+ 0 0 9 -4,-2.2 4,-2.5 2,-0.2 5,-1.2 0.802 99.1 61.7 -70.3 -28.0 -1.1 -2.2 49.2 98 98 A I H X5S+ 0 0 0 -4,-1.8 4,-1.0 3,-0.2 5,-0.3 0.968 117.6 31.7 -57.1 -50.6 -2.0 0.5 51.7 99 99 A V H X>S+ 0 0 1 -4,-1.4 5,-2.3 3,-0.2 4,-1.2 0.955 123.5 47.2 -67.4 -51.1 1.7 1.4 51.5 100 100 A G H <5S+ 0 0 3 -4,-3.5 -3,-0.2 1,-0.2 -2,-0.2 0.751 130.1 17.4 -68.7 -30.7 2.4 0.4 47.9 101 101 A C H <5S+ 0 0 11 -4,-2.5 -3,-0.2 -5,-0.2 -1,-0.2 0.768 131.5 37.4-106.3 -41.0 -0.6 2.1 46.3 102 102 A D H <X5S+ 0 0 0 -4,-1.2 3,-1.4 -5,-0.3 4,-0.8 0.601 115.0 48.1-121.2 -69.7 1.2 6.1 50.4 104 104 A H G >44 S+ 0 0 1 0, 0.0 3,-0.6 0, 0.0 -1,-0.3 0.758 103.8 59.5 -65.0 -21.3 3.5 6.8 45.1 106 106 A I G <4 S+ 0 0 0 -3,-1.4 -2,-0.2 1,-0.2 -4,-0.0 0.765 109.1 42.7 -73.8 -26.1 2.0 10.1 46.3 107 107 A N G << S+ 0 0 11 -3,-1.3 -1,-0.2 -4,-0.8 -3,-0.1 0.287 85.2 134.6-104.7 6.2 5.3 11.2 47.9 108 108 A N X> - 0 0 30 -3,-0.6 4,-2.0 -4,-0.4 3,-0.7 -0.177 68.5-109.4 -58.9 149.6 7.6 10.1 44.9 109 109 A R H 3> S+ 0 0 73 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.840 116.3 54.0 -46.1 -47.9 10.3 12.5 43.6 110 110 A R H 3> S+ 0 0 52 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.859 109.5 49.0 -61.3 -38.0 8.5 13.3 40.3 111 111 A I H <> S+ 0 0 0 -3,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.917 111.4 47.3 -67.9 -47.6 5.3 14.3 42.2 112 112 A L H X S+ 0 0 8 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.884 111.1 53.3 -64.1 -37.0 7.1 16.6 44.7 113 113 A E H X S+ 0 0 39 -4,-2.6 4,-3.0 -5,-0.2 5,-0.2 0.885 107.2 51.1 -61.8 -42.2 9.0 18.1 41.7 114 114 A Y H X>S+ 0 0 36 -4,-1.8 4,-2.9 2,-0.2 5,-1.0 0.934 109.7 50.2 -60.7 -46.5 5.7 18.8 40.0 115 115 A L H X5S+ 0 0 0 -4,-2.5 6,-2.5 3,-0.2 4,-0.6 0.896 115.0 44.3 -57.5 -43.2 4.4 20.5 43.2 116 116 A R H X5S+ 0 0 66 -4,-2.4 4,-1.0 4,-0.3 -2,-0.2 0.973 122.2 35.6 -62.1 -53.1 7.6 22.7 43.3 117 117 A K H <5S+ 0 0 155 -4,-3.0 -2,-0.2 2,-0.2 -3,-0.2 0.772 130.2 26.5 -84.7 -30.1 7.6 23.6 39.6 118 118 A T H <5S+ 0 0 75 -4,-2.9 -3,-0.2 -5,-0.2 -1,-0.2 0.770 134.6 29.9-100.1 -36.6 3.9 23.9 38.7 119 119 A F H <> - 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0 0 19 -3,-0.8 3,-1.0 -4,-0.4 -1,-0.1 -0.810 49.4-178.8 -95.3 100.7 5.6 -8.6 23.4 362 149 B P T 3 S+ 0 0 125 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.772 78.5 55.3 -74.9 -26.7 5.6 -10.7 20.1 363 150 B K T 3 S+ 0 0 193 2,-0.0 2,-0.1 8,-0.0 -2,-0.0 0.445 83.5 120.6 -80.8 -2.9 3.3 -13.5 21.5 364 151 B R < - 0 0 48 -3,-1.0 7,-0.2 -6,-0.2 4,-0.1 -0.398 39.1-176.3 -72.0 136.7 0.6 -11.0 22.5 365 152 B G - 0 0 33 5,-2.0 6,-0.2 -2,-0.1 -1,-0.1 0.452 57.4 -37.3 -96.4-121.8 -2.9 -11.3 21.0 366 153 B R S S+ 0 0 134 3,-0.1 40,-0.3 40,-0.1 41,-0.2 0.719 118.7 47.3 -84.1 -23.4 -5.9 -9.0 21.5 367 154 B Y S S- 0 0 8 3,-1.0 3,-0.2 39,-0.1 36,-0.1 -0.235 104.3 -77.5-111.6-168.0 -5.4 -8.1 25.2 368 155 B S S S+ 0 0 1 1,-0.2 2,-0.4 -2,-0.1 -4,-0.1 0.830 117.6 16.3 -65.9 -33.6 -2.6 -7.0 27.5 369 156 B F S > S- 0 0 31 3,-0.4 3,-0.7 -5,-0.1 -1,-0.2 -0.963 124.1 -31.8-147.0 120.7 -1.0 -10.4 27.7 370 157 B G T 3 S- 0 0 24 -2,-0.4 -5,-2.0 1,-0.2 -3,-1.0 -0.350 94.6 -62.6 67.5-148.0 -1.8 -13.4 25.4 371 158 B D T 3 S+ 0 0 76 -6,-0.2 -1,-0.2 -5,-0.2 -7,-0.0 0.083 111.3 76.2-129.6 20.2 -5.3 -13.7 23.9 372 159 B T S < S- 0 0 91 -3,-0.7 -3,-0.4 -78,-0.0 2,-0.2 -0.941 90.7 -97.6-119.9 151.4 -7.4 -14.1 27.1 373 160 B P - 0 0 25 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.476 47.8-176.8 -66.1 136.3 -8.3 -11.2 29.5 374 161 B T >> - 0 0 4 -2,-0.2 4,-1.4 -4,-0.1 3,-0.5 -0.654 45.6 -85.6-121.2 178.0 -6.1 -11.0 32.5 375 162 B L H 3> S+ 0 0 2 -81,-2.3 4,-1.5 1,-0.2 3,-0.3 0.877 124.3 62.7 -44.9 -45.4 -5.7 -8.9 35.7 376 163 B A H 3> S+ 0 0 0 -82,-0.3 4,-2.5 1,-0.3 3,-0.3 0.882 101.8 49.3 -56.3 -41.6 -3.8 -6.4 33.7 377 164 B D H <> S+ 0 0 0 -3,-0.5 4,-2.3 1,-0.2 -1,-0.3 0.833 105.3 58.9 -64.9 -35.6 -6.8 -5.7 31.5 378 165 B C H < S+ 0 0 0 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.823 113.9 37.5 -59.6 -35.4 -8.9 -5.3 34.7 379 166 B Y H X S+ 0 0 14 -4,-1.5 4,-1.0 -3,-0.3 -2,-0.2 0.847 116.7 52.1 -82.9 -38.4 -6.6 -2.5 35.7 380 167 B L H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 5,-0.2 0.906 101.8 56.3 -68.7 -46.3 -6.1 -1.0 32.3 381 168 B V H X S+ 0 0 11 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.906 107.8 46.5 -57.7 -51.2 -9.7 -0.5 31.1 382 169 B P H > S+ 0 0 5 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.842 112.3 53.0 -57.6 -34.7 -10.8 1.7 34.1 383 170 B Q H X S+ 0 0 7 -4,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.863 107.3 49.9 -70.3 -37.6 -7.7 3.8 33.6 384 171 B V H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.862 111.4 50.0 -66.3 -38.3 -8.4 4.4 29.9 385 172 B E H X S+ 0 0 42 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.932 111.1 48.6 -64.2 -47.2 -12.0 5.4 30.9 386 173 B S H X S+ 0 0 29 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.900 107.5 55.6 -56.9 -46.1 -10.5 7.8 33.5 387 174 B A H <>S+ 0 0 0 -4,-2.6 5,-3.3 1,-0.2 -1,-0.2 0.898 106.9 50.0 -53.7 -44.9 -8.1 9.1 30.9 388 175 B R H ><5S+ 0 0 99 -4,-1.8 3,-0.9 3,-0.2 -1,-0.2 0.820 108.2 53.6 -65.8 -31.2 -11.1 10.0 28.7 389 176 B R H 3<5S+ 0 0 118 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.860 110.3 46.2 -69.0 -37.0 -12.8 11.7 31.6 390 177 B F T 3<5S- 0 0 44 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.164 118.1-114.5 -91.7 19.1 -9.7 13.9 32.2 391 178 B Q T < 5 + 0 0 145 -3,-0.9 2,-0.4 1,-0.2 -3,-0.2 0.772 51.5 173.4 54.8 33.9 -9.6 14.6 28.4 392 179 B V < - 0 0 16 -5,-3.3 2,-0.5 -6,-0.2 -1,-0.2 -0.599 35.1-123.5 -75.1 123.8 -6.3 12.8 28.0 393 180 B D - 0 0 106 -2,-0.4 -1,-0.1 1,-0.1 -5,-0.0 -0.573 28.0-175.1 -68.4 115.2 -5.4 12.6 24.3 394 181 B L > + 0 0 12 -2,-0.5 3,-2.3 1,-0.2 7,-0.2 0.359 52.0 107.3-101.8 5.7 -4.9 8.8 23.6 395 182 B T T 3 S+ 0 0 101 1,-0.3 -1,-0.2 2,-0.1 6,-0.1 0.884 75.0 60.0 -44.6 -48.6 -3.8 9.1 19.9 396 183 B P T 3 S+ 0 0 76 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.513 99.4 63.0 -63.7 -2.3 -0.2 8.2 21.0 397 184 B Y <> + 0 0 9 -3,-2.3 4,-2.2 1,-0.2 5,-0.2 -0.477 50.8 152.1-125.5 62.0 -1.4 4.8 22.4 398 185 B P H > S+ 0 0 69 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.878 77.6 51.7 -53.9 -40.6 -2.9 2.7 19.5 399 186 B L H > S+ 0 0 52 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.914 110.5 45.7 -69.8 -43.6 -2.1 -0.6 21.3 400 187 B I H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.892 113.4 52.1 -60.4 -41.8 -3.7 0.3 24.6 401 188 B R H X S+ 0 0 88 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.865 109.1 49.2 -66.3 -36.5 -6.7 1.6 22.6 402 189 B A H X S+ 0 0 59 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.870 111.5 49.0 -68.0 -41.5 -7.0 -1.7 20.7 403 190 B V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.929 112.3 49.4 -60.1 -46.9 -6.8 -3.7 24.0 404 191 B D H X S+ 0 0 21 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.887 112.1 47.0 -61.2 -42.1 -9.5 -1.4 25.5 405 192 B A H < S+ 0 0 57 -4,-2.0 4,-0.4 2,-0.2 -1,-0.2 0.895 112.0 50.0 -68.4 -41.4 -11.8 -1.9 22.4 406 193 B A H >< S+ 0 0 19 -4,-2.3 3,-0.9 -40,-0.3 4,-0.2 0.884 112.6 47.8 -62.6 -39.6 -11.3 -5.7 22.4 407 194 B C H >< S+ 0 0 0 -4,-2.3 3,-2.1 1,-0.2 6,-0.3 0.888 102.8 63.5 -66.1 -38.9 -12.1 -5.7 26.1 408 195 B G T 3< S+ 0 0 33 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.580 92.9 64.3 -62.9 -12.5 -15.2 -3.5 25.5 409 196 B E T < S+ 0 0 133 -3,-0.9 2,-0.3 -4,-0.4 -1,-0.3 0.583 86.4 92.0 -82.9 -14.8 -16.6 -6.4 23.3 410 197 B L S <> S- 0 0 51 -3,-2.1 4,-2.5 -4,-0.2 3,-0.4 -0.677 73.9-137.9 -93.8 136.1 -16.9 -8.7 26.3 411 198 B D H > S+ 0 0 97 -2,-0.3 4,-2.7 1,-0.2 5,-0.3 0.878 102.8 58.0 -55.7 -45.4 -20.0 -8.9 28.5 412 199 B A H > S+ 0 0 11 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.888 112.7 40.7 -53.5 -43.3 -18.0 -9.0 31.8 413 200 B F H > S+ 0 0 5 -3,-0.4 4,-1.4 -6,-0.3 3,-0.5 0.910 113.4 53.8 -70.4 -45.1 -16.4 -5.6 30.9 414 201 B R H < S+ 0 0 133 -4,-2.5 3,-0.2 1,-0.2 -2,-0.2 0.879 109.4 47.3 -58.1 -42.3 -19.7 -4.1 29.5 415 202 B R H < S+ 0 0 111 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.735 112.0 52.1 -72.9 -23.1 -21.6 -4.9 32.7 416 203 B A H < S+ 0 0 0 -4,-0.7 -1,-0.2 -3,-0.5 -2,-0.2 0.703 80.6 116.1 -87.8 -24.2 -18.9 -3.4 34.8 417 204 B A S >< S- 0 0 33 -4,-1.4 3,-1.6 -3,-0.2 4,-0.2 -0.108 75.7-117.6 -49.8 140.1 -18.6 -0.1 33.0 418 205 B P G > S+ 0 0 7 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.833 111.8 56.5 -48.8 -43.7 -19.5 3.0 35.2 419 206 B A G 3 S+ 0 0 74 1,-0.3 5,-0.1 5,-0.1 -2,-0.1 0.674 101.5 57.7 -67.3 -20.0 -22.4 4.0 33.0 420 207 B A G < S+ 0 0 60 -3,-1.6 -1,-0.3 -6,-0.2 -3,-0.1 0.413 87.4 110.6 -86.0 1.9 -24.1 0.6 33.4 421 208 B Q S X S- 0 0 12 -3,-1.6 3,-2.0 -4,-0.2 -5,-0.1 -0.469 77.1-122.0 -87.6 149.8 -24.1 1.0 37.2 422 209 B P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.814 113.9 48.8 -53.1 -35.5 -27.2 1.5 39.4 423 210 B D T 3 S+ 0 0 33 -5,-0.1 -203,-0.1 -179,-0.0 2,-0.1 0.212 84.4 131.0 -93.8 14.7 -25.8 4.8 40.8 424 211 B S < 0 0 40 -3,-2.0 -5,-0.1 1,-0.1 -4,-0.0 -0.353 360.0 360.0 -69.0 149.7 -25.0 6.2 37.3 425 212 B A 0 0 144 -2,-0.1 -1,-0.1 0, 0.0 -6,-0.0 0.871 360.0 360.0 -61.8 360.0 -26.1 9.8 36.4