==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 07-FEB-00 1EF8 . COMPND 2 MOLECULE: METHYLMALONYL COA DECARBOXYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.M.BENNING,T.HALLER,J.A.GERLT,H.M.HOLDEN . 759 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29618.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 545 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 84 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 4.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 43 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 273 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 3 2 1 3 0 3 6 0 3 0 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 6 6 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 PARALLEL BRIDGES PER LADDER . 0 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 3 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 1 A M 0 0 219 0, 0.0 2,-0.3 0, 0.0 7,-0.2 0.000 360.0 360.0 360.0 -39.4 11.8 -22.6 12.4 2 2 A S - 0 0 108 5,-0.1 2,-0.3 0, 0.0 5,-0.1 -0.906 360.0-166.0-127.4 154.8 15.6 -22.3 11.5 3 3 A Y - 0 0 27 3,-0.5 3,-0.1 -2,-0.3 5,-0.1 -0.979 25.7-134.7-139.2 150.8 17.6 -19.9 9.3 4 4 A Q S S+ 0 0 141 -2,-0.3 -1,-0.1 1,-0.2 28,-0.1 0.917 103.7 31.7 -70.9 -40.6 21.0 -19.9 7.8 5 5 A Y S S+ 0 0 64 26,-0.2 15,-2.5 27,-0.1 2,-0.3 0.312 117.9 38.3-104.5 9.2 21.8 -16.3 8.7 6 6 A V E -A 19 0A 0 13,-0.3 -3,-0.5 -3,-0.1 2,-0.4 -0.980 62.4-143.4-151.3 154.0 20.0 -15.5 11.9 7 7 A N E -A 18 0A 79 11,-2.7 11,-2.9 -2,-0.3 2,-0.4 -0.982 20.2-159.3-120.7 130.9 19.2 -17.3 15.1 8 8 A V E +A 17 0A 42 -2,-0.4 2,-0.3 -7,-0.2 9,-0.2 -0.926 11.5 179.5-119.1 143.7 15.9 -16.8 16.8 9 9 A V E -A 16 0A 81 7,-2.0 7,-3.3 -2,-0.4 2,-0.5 -0.970 15.8-146.7-135.3 149.0 14.7 -17.4 20.4 10 10 A T E -A 15 0A 73 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.971 10.4-174.8-119.2 130.2 11.5 -16.8 22.0 11 11 A I E > -A 14 0A 67 3,-3.4 3,-2.5 -2,-0.5 2,-0.5 -0.918 66.8 -58.3-125.6 100.0 11.2 -15.8 25.7 12 12 A N T 3 S- 0 0 118 -2,-0.5 180,-0.0 1,-0.3 35,-0.0 -0.508 123.0 -17.3 63.3-111.8 7.6 -15.8 26.8 13 13 A K T 3 S+ 0 0 38 -2,-0.5 36,-2.9 35,-0.1 37,-1.0 0.330 121.7 90.4-104.7 6.3 6.1 -13.2 24.4 14 14 A V E < -Ab 11 50A 0 -3,-2.5 -3,-3.4 34,-0.2 2,-0.4 -0.851 58.4-157.7-106.5 141.0 9.3 -11.7 23.2 15 15 A A E -Ab 10 51A 0 35,-2.4 37,-2.6 -2,-0.4 2,-0.6 -0.944 3.3-154.7-116.7 133.4 11.3 -12.9 20.3 16 16 A V E -Ab 9 52A 10 -7,-3.3 -7,-2.0 -2,-0.4 2,-0.7 -0.940 2.1-163.3-111.7 124.4 15.0 -12.2 19.8 17 17 A I E -Ab 8 53A 0 35,-2.8 37,-2.3 -2,-0.6 2,-0.5 -0.922 12.4-170.1-107.0 108.3 16.5 -12.2 16.3 18 18 A E E -Ab 7 54A 55 -11,-2.9 -11,-2.7 -2,-0.7 37,-0.2 -0.842 23.3-117.7-102.2 131.2 20.3 -12.5 16.5 19 19 A F E -A 6 0A 0 35,-2.4 -13,-0.3 -2,-0.5 3,-0.1 -0.310 22.3-172.4 -64.2 149.5 22.4 -12.0 13.5 20 20 A N + 0 0 75 -15,-2.5 -1,-0.1 1,-0.1 -14,-0.1 -0.521 57.4 97.7-139.8 63.8 24.5 -14.9 12.3 21 21 A Y > > + 0 0 21 1,-0.0 5,-2.3 2,-0.0 3,-0.9 -0.101 35.0 143.2-144.2 37.1 26.6 -13.3 9.6 22 22 A G G > 5 + 0 0 47 1,-0.2 3,-2.0 3,-0.2 39,-0.1 0.699 58.5 69.5 -55.9 -32.6 29.8 -12.5 11.3 23 23 A R G 3 5S+ 0 0 245 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.911 109.4 37.5 -57.8 -37.9 32.3 -13.2 8.5 24 24 A K G X 5S- 0 0 81 -3,-0.9 3,-1.0 3,-0.1 -1,-0.3 0.197 118.9-109.9 -96.0 15.1 31.0 -10.1 6.7 25 25 A L T < 5S- 0 0 88 -3,-2.0 39,-2.1 1,-0.2 -3,-0.2 0.885 71.1 -62.1 59.3 36.9 30.6 -8.2 9.9 26 26 A N T 3 - 0 0 0 -2,-2.2 4,-3.1 37,-0.1 5,-0.3 -0.319 47.6-113.1 -70.4 154.7 23.7 -8.9 2.0 30 30 A K H > S+ 0 0 110 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.917 116.5 49.3 -53.1 -51.3 20.6 -10.1 0.2 31 31 A V H > S+ 0 0 67 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.847 114.5 47.5 -58.1 -35.4 20.8 -13.6 1.7 32 32 A F H > S+ 0 0 0 -3,-0.2 4,-2.1 2,-0.2 3,-0.2 0.964 114.0 44.3 -69.6 -53.3 21.2 -12.1 5.1 33 33 A I H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 -2,-0.2 0.885 109.8 57.3 -59.2 -39.4 18.4 -9.6 4.8 34 34 A D H X S+ 0 0 51 -4,-3.3 4,-2.4 -5,-0.3 -1,-0.2 0.910 107.7 47.1 -59.9 -40.8 16.2 -12.3 3.3 35 35 A D H X S+ 0 0 32 -4,-1.5 4,-2.4 -3,-0.2 -1,-0.2 0.893 110.5 52.3 -67.7 -39.7 16.6 -14.5 6.4 36 36 A L H X S+ 0 0 1 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.923 112.3 46.9 -60.9 -42.1 15.9 -11.5 8.7 37 37 A M H X S+ 0 0 29 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.883 110.7 50.0 -68.0 -38.7 12.8 -10.9 6.8 38 38 A Q H X S+ 0 0 94 -4,-2.4 4,-3.2 -5,-0.2 -1,-0.2 0.920 110.3 51.9 -64.8 -41.0 11.6 -14.5 6.8 39 39 A A H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.931 110.1 47.7 -59.6 -47.3 12.2 -14.7 10.5 40 40 A L H < S+ 0 0 2 -4,-2.2 3,-0.3 1,-0.2 4,-0.3 0.921 112.6 49.2 -59.6 -46.8 10.1 -11.6 11.1 41 41 A S H >< S+ 0 0 61 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.932 108.6 51.6 -58.9 -47.4 7.4 -12.9 8.9 42 42 A D H 3< S+ 0 0 59 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.791 108.2 55.2 -60.4 -27.8 7.4 -16.2 10.7 43 43 A L T 3< S+ 0 0 6 -4,-1.4 2,-2.1 -3,-0.3 -1,-0.3 0.338 74.0 108.1 -87.4 2.6 7.1 -14.3 14.0 44 44 A N < + 0 0 83 -3,-1.7 -1,-0.1 -4,-0.3 -3,-0.1 -0.477 51.8 122.4 -83.9 68.8 4.0 -12.4 13.0 45 45 A R S > S- 0 0 92 -2,-2.1 3,-1.9 3,-0.1 -3,-0.0 -0.928 75.6-111.6-129.5 153.6 1.7 -14.4 15.3 46 46 A P T 3 S+ 0 0 53 0, 0.0 -1,-0.1 0, 0.0 718,-0.0 0.763 114.7 58.3 -53.6 -34.4 -0.7 -13.3 18.1 47 47 A E T 3 S+ 0 0 95 716,-0.0 2,-0.5 2,-0.0 -3,-0.1 0.536 92.7 76.3 -75.3 -13.0 1.6 -14.9 20.7 48 48 A I < + 0 0 2 -3,-1.9 -34,-0.2 -5,-0.2 3,-0.1 -0.904 52.6 166.3-102.5 128.5 4.6 -12.8 19.8 49 49 A R + 0 0 20 -36,-2.9 2,-0.3 -2,-0.5 -35,-0.2 0.535 57.6 20.7-119.5 -13.3 4.4 -9.2 21.0 50 50 A C E -b 14 0A 0 -37,-1.0 -35,-2.4 43,-0.2 2,-0.4 -0.954 60.2-149.2-160.0 140.4 7.7 -7.6 20.7 51 51 A I E -bc 15 95A 0 43,-2.7 45,-2.8 -2,-0.3 2,-0.4 -0.885 2.9-161.2-114.7 146.0 10.8 -8.2 18.8 52 52 A I E -bc 16 96A 2 -37,-2.6 -35,-2.8 -2,-0.4 2,-0.4 -0.988 6.4-157.8-123.8 131.3 14.4 -7.5 19.6 53 53 A L E +bc 17 97A 4 43,-3.0 45,-3.4 -2,-0.4 2,-0.3 -0.903 26.8 156.2-105.4 134.3 17.1 -7.3 16.9 54 54 A R E -bc 18 98A 15 -37,-2.3 -35,-2.4 -2,-0.4 45,-0.1 -0.980 40.1-124.1-153.7 165.5 20.7 -7.8 18.0 55 55 A A - 0 0 2 43,-0.6 4,-0.1 -2,-0.3 3,-0.1 -0.690 59.8 -72.4-101.3 158.4 24.2 -8.8 17.0 56 56 A P > - 0 0 38 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 -0.178 64.9 -83.9 -54.2 145.1 25.9 -11.7 18.9 57 57 A S T 3 S+ 0 0 96 1,-0.3 -3,-0.0 -3,-0.1 43,-0.0 -0.225 116.8 19.7 -50.7 133.9 27.0 -11.0 22.4 58 58 A G T 3 S+ 0 0 52 1,-0.2 -1,-0.3 -3,-0.1 43,-0.0 0.458 84.4 164.4 83.1 3.4 30.4 -9.3 22.5 59 59 A S < - 0 0 23 -3,-2.1 -1,-0.2 1,-0.2 3,-0.1 -0.298 29.8-161.2 -58.7 133.7 30.3 -8.1 18.8 60 60 A K S S+ 0 0 186 1,-0.2 42,-1.9 41,-0.1 2,-0.5 0.875 85.9 38.4 -78.4 -41.1 32.9 -5.5 17.9 61 61 A V E -f 102 0B 24 40,-0.3 -1,-0.2 1,-0.2 3,-0.2 -0.954 64.0-167.1-113.6 118.6 30.9 -4.5 14.8 62 62 A F E S- 0 0 1 40,-1.5 2,-0.3 -2,-0.5 41,-0.2 0.967 79.0 -22.4 -68.6 -49.2 27.1 -4.4 15.1 63 63 A S E -f 103 0B 0 39,-1.6 41,-1.6 1,-0.1 -1,-0.3 -0.892 45.3-147.3-164.4 130.6 26.8 -4.1 11.3 64 64 A A - 0 0 39 -39,-2.1 2,-0.3 -2,-0.3 42,-0.2 0.599 47.3-138.6 -73.5 -11.2 29.1 -2.9 8.5 65 65 A G + 0 0 0 -39,-0.4 -37,-3.8 -40,-0.2 -1,-0.3 -0.648 60.9 24.9 92.8-147.5 26.1 -1.7 6.6 66 66 A H S S- 0 0 54 -2,-0.3 2,-1.1 -39,-0.2 3,-0.1 -0.237 74.9-123.3 -58.0 146.7 25.7 -2.1 2.8 67 67 A D - 0 0 19 -39,-0.4 3,-0.4 1,-0.2 4,-0.3 -0.812 27.9-174.6 -92.3 97.8 27.5 -4.9 1.2 68 68 A I S > S+ 0 0 18 -2,-1.1 3,-3.2 1,-0.2 -1,-0.2 0.927 78.1 62.7 -60.2 -48.9 29.5 -3.1 -1.4 69 69 A H T 3 S+ 0 0 80 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.830 98.4 59.6 -44.3 -39.6 30.8 -6.2 -3.1 70 70 A E T 3 0 0 90 -3,-0.4 -1,-0.3 0, 0.0 -2,-0.2 0.549 360.0 360.0 -69.0 -12.9 27.3 -7.2 -3.9 71 71 A L < 0 0 111 -3,-3.2 -3,-0.0 -4,-0.3 0, 0.0 0.106 360.0 360.0 -64.7 360.0 26.8 -4.0 -6.0 72 ! 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 73 77 A D > 0 0 102 0, 0.0 3,-0.9 0, 0.0 158,-0.0 0.000 360.0 360.0 360.0 110.0 20.8 2.2 -8.7 74 78 A P T 3 + 0 0 24 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.551 360.0 57.2 -71.9 -11.3 21.7 0.2 -5.6 75 79 A L T 3 S+ 0 0 11 60,-0.1 65,-0.1 6,-0.1 62,-0.0 -0.091 76.3 142.7-116.3 37.9 19.0 1.8 -3.6 76 80 A S X - 0 0 48 -3,-0.9 3,-2.4 1,-0.1 6,-0.2 -0.236 67.9 -91.3 -72.9 162.6 16.0 0.9 -5.7 77 81 A Y T 3 S+ 0 0 147 1,-0.3 -1,-0.1 5,-0.1 0, 0.0 0.790 123.5 43.6 -43.8 -43.1 12.7 -0.1 -4.3 78 82 A D T 3 S+ 0 0 101 4,-0.1 -1,-0.3 5,-0.1 -3,-0.0 0.334 82.2 121.7 -94.4 10.6 13.4 -3.7 -4.2 79 83 A D S <> S- 0 0 41 -3,-2.4 4,-2.6 1,-0.1 3,-0.5 -0.412 74.4-110.6 -71.9 147.5 16.9 -3.6 -2.8 80 84 A P H > S+ 0 0 24 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.867 116.3 47.8 -43.4 -56.9 17.4 -5.5 0.4 81 85 A L H > S+ 0 0 7 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.871 113.8 50.4 -56.5 -37.5 18.0 -2.4 2.7 82 86 A R H > S+ 0 0 6 -3,-0.5 4,-1.6 -6,-0.2 -1,-0.2 0.915 111.5 47.7 -66.9 -41.5 14.9 -0.8 1.1 83 87 A Q H X S+ 0 0 49 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.904 111.4 48.7 -67.9 -41.7 12.8 -3.9 1.7 84 88 A I H X S+ 0 0 2 -4,-2.8 4,-3.3 -5,-0.2 5,-0.2 0.918 108.8 50.8 -66.5 -43.6 13.8 -4.4 5.3 85 89 A T H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.906 112.7 49.7 -59.5 -41.0 13.2 -0.8 6.5 86 90 A R H X S+ 0 0 44 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.935 112.7 45.4 -63.0 -48.0 9.8 -1.0 4.9 87 91 A M H X S+ 0 0 48 -4,-2.4 4,-1.3 2,-0.2 -2,-0.2 0.947 111.9 50.5 -63.2 -47.2 9.0 -4.3 6.6 88 92 A I H >< S+ 0 0 0 -4,-3.3 3,-0.5 1,-0.2 -1,-0.2 0.926 112.0 48.7 -56.5 -45.6 10.3 -3.2 10.0 89 93 A Q H 3< S+ 0 0 20 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.814 115.9 42.4 -64.3 -33.1 8.2 -0.0 9.8 90 94 A K H 3< S+ 0 0 101 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.520 85.0 117.2 -91.4 -10.2 5.1 -1.9 8.8 91 95 A F << - 0 0 8 -4,-1.3 4,-0.1 -3,-0.5 -50,-0.0 -0.440 65.3-137.2 -63.1 124.7 5.5 -4.8 11.2 92 96 A P S S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 114,-0.1 0.384 82.3 68.1 -69.8 7.1 2.6 -4.8 13.7 93 97 A K S S- 0 0 20 -5,-0.1 -43,-0.2 110,-0.1 -44,-0.1 -0.922 95.7 -97.3-122.1 151.3 4.7 -5.5 16.7 94 98 A P - 0 0 2 0, 0.0 -43,-2.7 0, 0.0 2,-0.5 -0.398 34.7-153.0 -66.9 146.3 7.3 -3.1 18.2 95 99 A I E -c 51 0A 0 -45,-0.2 20,-1.8 -4,-0.1 21,-1.2 -0.978 7.2-164.9-125.8 116.4 10.8 -3.7 17.1 96 100 A I E -cd 52 116A 0 -45,-2.8 -43,-3.0 -2,-0.5 2,-0.6 -0.881 12.8-144.3-104.7 127.9 13.7 -2.8 19.3 97 101 A S E -cd 53 117A 1 19,-2.8 21,-2.7 -2,-0.5 2,-0.8 -0.791 13.2-161.5 -90.1 120.2 17.3 -2.5 18.1 98 102 A M E -cd 54 118A 6 -45,-3.4 -43,-0.6 -2,-0.6 2,-0.5 -0.904 16.7-155.3-107.7 103.2 19.6 -3.7 20.8 99 103 A V E + d 0 119A 0 19,-2.7 21,-2.5 -2,-0.8 2,-0.4 -0.769 29.8 158.0 -98.6 124.0 23.0 -2.4 19.9 100 104 A E + 0 0 25 -2,-0.5 2,-0.1 19,-0.2 -45,-0.1 -0.998 61.4 12.9-130.7 125.2 26.4 -3.7 20.9 101 105 A G S S- 0 0 8 -2,-0.4 23,-1.1 -40,-0.1 2,-0.3 -0.435 102.9 -34.7 101.5-178.7 29.4 -2.6 18.7 102 106 A S E -fg 61 124B 16 -42,-1.9 -39,-1.6 21,-0.2 -40,-1.5 -0.657 51.0-148.0 -87.2 139.5 29.8 -0.0 15.9 103 107 A V E -fg 63 125B 1 21,-2.9 23,-1.8 -2,-0.3 2,-0.4 -0.903 15.8-164.2-108.7 130.8 26.9 0.8 13.5 104 108 A W E > - g 0 126B 92 -41,-1.6 3,-2.5 -2,-0.4 4,-0.4 -0.962 36.4 -66.8-128.6 139.2 27.6 1.9 9.9 105 109 A G T >> S+ 0 0 2 21,-1.7 4,-2.2 -2,-0.4 3,-1.1 0.002 124.5 25.0 35.5-110.5 25.8 3.5 7.1 106 110 A G H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.843 124.7 54.2 -48.4 -38.6 23.0 1.3 5.8 107 111 A A H <> S+ 0 0 0 -3,-2.5 4,-2.5 2,-0.2 -1,-0.3 0.820 104.7 55.2 -68.0 -29.6 22.9 -0.4 9.3 108 112 A F H <> S+ 0 0 5 -3,-1.1 4,-2.4 -4,-0.4 -2,-0.2 0.939 108.9 46.0 -68.0 -44.3 22.5 3.0 10.8 109 113 A E H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.928 110.2 56.8 -62.3 -39.8 19.4 3.6 8.6 110 114 A M H X S+ 0 0 1 -4,-2.5 4,-0.6 -5,-0.2 3,-0.3 0.954 109.6 42.1 -56.8 -53.0 18.2 0.1 9.5 111 115 A I H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.860 110.4 57.6 -66.1 -31.4 18.2 0.7 13.3 112 116 A M H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.870 101.2 58.0 -64.7 -33.1 16.7 4.2 12.8 113 117 A S H 3< S+ 0 0 3 -4,-2.0 -1,-0.3 -3,-0.3 -2,-0.2 0.688 93.5 87.8 -68.9 -18.5 13.8 2.6 11.0 114 118 A S S << S- 0 0 0 -3,-0.9 -18,-0.2 -4,-0.6 3,-0.1 -0.228 87.6-113.7 -75.4 171.3 13.1 0.5 14.1 115 119 A D S S+ 0 0 0 -20,-1.8 2,-0.3 1,-0.2 546,-0.2 0.843 89.7 8.8 -76.9 -39.7 10.9 1.6 17.0 116 120 A L E -d 96 0A 0 -21,-1.2 -19,-2.8 545,-0.1 2,-0.4 -0.972 60.9-150.6-141.8 153.0 13.3 1.9 19.9 117 121 A I E -d 97 0A 0 -2,-0.3 58,-2.7 -21,-0.2 59,-1.1 -0.988 12.5-179.7-131.7 120.2 17.1 1.8 20.1 118 122 A I E +de 98 176A 0 -21,-2.7 -19,-2.7 -2,-0.4 2,-0.3 -0.974 18.1 179.8-118.6 126.8 18.9 0.5 23.3 119 123 A A E -de 99 177A 0 57,-2.1 59,-2.5 -2,-0.5 -19,-0.2 -0.940 30.6-105.4-137.2 160.8 22.6 0.5 23.2 120 124 A A E > - 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0 0 38 -6,-0.4 -34,-0.3 -5,-0.2 -1,-0.2 -0.561 49.1-112.4 -81.5 145.7 14.2 36.4 25.2 417 166 B P - 0 0 78 0, 0.0 2,-0.3 0, 0.0 -36,-0.2 -0.398 28.6-155.4 -76.5 155.0 17.8 35.6 24.5 418 167 B I E -P 380 0D 12 -38,-1.9 -38,-1.8 -2,-0.1 2,-0.1 -0.941 18.6-110.2-127.7 152.0 19.1 32.1 25.2 419 168 B T E > -P 379 0D 67 -2,-0.3 4,-2.4 -40,-0.2 -40,-0.2 -0.331 27.2-111.6 -78.3 166.0 22.6 31.0 26.0 420 169 B A H > S+ 0 0 0 -42,-1.1 4,-1.9 -44,-0.4 5,-0.2 0.850 119.1 57.3 -62.3 -34.1 24.8 28.9 23.7 421 170 B Q H > S+ 0 0 96 -45,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.904 109.8 42.5 -64.8 -41.3 24.4 26.1 26.3 422 171 B R H > S+ 0 0 52 2,-0.2 4,-2.2 1,-0.2 6,-0.2 0.892 110.3 56.0 -73.6 -36.0 20.8 26.1 26.1 423 172 B A H <>S+ 0 0 0 -4,-2.4 5,-1.8 1,-0.2 6,-1.4 0.867 110.6 47.3 -61.4 -35.0 20.8 26.4 22.3 424 173 B L H ><5S+ 0 0 70 -4,-1.9 3,-1.4 4,-0.2 -1,-0.2 0.943 109.3 52.3 -70.6 -48.2 22.9 23.3 22.2 425 174 B A H 3<5S+ 0 0 82 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.845 108.8 49.8 -59.7 -35.4 20.7 21.4 24.6 426 175 B V T 3<5S- 0 0 31 -4,-2.2 -22,-0.3 -5,-0.1 -1,-0.3 0.527 120.4-103.2 -84.4 -2.5 17.5 22.1 22.6 427 176 B G T < 5S+ 0 0 17 -3,-1.4 -275,-0.3 -4,-0.4 -276,-0.2 0.435 90.8 110.8 100.8 1.2 19.0 21.0 19.3 428 177 B I S > - 0 0 88 -2,-0.3 3,-2.0 -59,-0.2 4,-0.9 -0.469 44.2-118.2 -65.9 138.9 35.6 28.2 24.0 435 184 B V H >> S+ 0 0 45 1,-0.3 3,-1.0 2,-0.2 4,-0.6 0.850 113.0 62.2 -47.7 -42.4 36.2 31.3 21.7 436 185 B E H 34 S+ 0 0 135 1,-0.3 4,-0.3 2,-0.1 -1,-0.3 0.800 113.5 35.2 -55.9 -28.2 39.9 30.6 21.7 437 186 B E H <> S+ 0 0 109 -3,-2.0 4,-2.6 2,-0.1 5,-0.3 0.474 90.5 96.7-104.5 -3.8 39.2 27.3 20.0 438 187 B L H S+ 0 0 119 -4,-0.3 4,-2.4 1,-0.2 5,-0.2 0.936 113.0 50.8 -62.1 -45.2 40.4 26.0 14.8 441 190 B F H X S+ 0 0 63 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.883 113.6 47.1 -56.5 -42.9 37.6 23.5 15.7 442 191 B T H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.895 111.6 48.9 -66.8 -46.0 35.5 24.9 12.9 443 192 B L H X S+ 0 0 30 -4,-2.5 4,-2.9 -5,-0.2 5,-0.3 0.911 107.4 54.5 -63.9 -44.7 38.1 24.8 10.3 444 193 B Q H X S+ 0 0 142 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.947 110.2 46.3 -57.2 -46.2 39.1 21.3 11.0 445 194 B M H X S+ 0 0 23 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.920 112.3 51.4 -61.8 -41.4 35.6 20.0 10.6 446 195 B A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.875 109.4 49.9 -62.4 -39.3 35.3 22.0 7.4 447 196 B H H < S+ 0 0 58 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.911 110.1 51.6 -66.2 -38.8 38.5 20.5 6.1 448 197 B H H >< S+ 0 0 67 -4,-2.4 3,-1.6 -5,-0.3 4,-0.3 0.926 107.3 50.6 -63.3 -45.6 37.2 17.1 6.9 449 198 B I H >< S+ 0 0 2 -4,-2.7 3,-2.2 1,-0.3 -1,-0.2 0.909 101.1 66.1 -58.6 -38.7 34.0 17.6 5.1 450 199 B S T 3< S+ 0 0 1 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.582 92.7 60.6 -59.1 -13.4 36.1 18.8 2.1 451 200 B E T < S+ 0 0 104 -3,-1.6 -197,-0.3 -4,-0.4 -1,-0.3 0.510 92.0 88.3 -91.9 -8.5 37.5 15.3 1.7 452 201 B K S < S- 0 0 34 -3,-2.2 -321,-0.2 -4,-0.3 -322,-0.1 -0.323 96.9 -74.0 -87.3 171.7 34.1 13.8 1.1 453 202 B A > - 0 0 1 -323,-2.5 4,-2.4 1,-0.2 3,-0.3 -0.547 39.1-162.9 -71.3 107.1 32.1 13.3 -2.1 454 203 B P H > S+ 0 0 23 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.878 87.9 52.6 -56.1 -45.9 30.8 16.7 -3.1 455 204 B L H > S+ 0 0 44 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.856 111.0 47.6 -61.9 -37.0 28.2 15.3 -5.5 456 205 B A H > S+ 0 0 0 -3,-0.3 4,-2.3 2,-0.2 5,-0.3 0.908 112.0 50.1 -68.9 -44.6 26.8 13.0 -2.8 457 206 B I H X S+ 0 0 5 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.948 109.8 50.9 -57.7 -50.3 26.7 15.8 -0.3 458 207 B A H X S+ 0 0 15 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.911 111.5 46.2 -57.4 -46.6 24.9 18.1 -2.8 459 208 B V H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.928 114.1 47.6 -66.1 -40.9 22.2 15.6 -3.6 460 209 B I H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.906 110.8 52.0 -65.0 -40.8 21.5 14.7 0.0 461 210 B K H X S+ 0 0 4 -4,-2.9 4,-2.2 -5,-0.3 -1,-0.2 0.945 112.3 45.8 -61.3 -44.5 21.4 18.3 1.0 462 211 B E H X S+ 0 0 17 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.844 111.1 52.7 -66.4 -34.1 18.8 19.0 -1.7 463 212 B E H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.932 109.8 49.3 -66.3 -44.1 16.9 15.9 -0.7 464 213 B L H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 -2,-0.2 0.908 110.5 51.1 -59.9 -41.3 16.8 17.2 2.9 465 214 B R H X S+ 0 0 34 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.953 111.3 46.0 -61.3 -50.8 15.7 20.6 1.7 466 215 B V H X S+ 0 0 7 -4,-2.4 4,-1.1 2,-0.2 -1,-0.2 0.920 115.2 46.8 -59.8 -45.1 12.8 19.3 -0.4 467 216 B L H >< S+ 0 0 10 -4,-2.6 3,-0.8 1,-0.2 -2,-0.2 0.944 110.1 54.1 -63.2 -45.6 11.7 17.0 2.5 468 217 B G H 3< S+ 0 0 5 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.813 112.0 44.4 -58.9 -29.1 12.0 19.9 5.0 469 218 B E H 3< S+ 0 0 65 -4,-1.7 2,-2.5 -5,-0.2 -1,-0.3 0.654 84.0 105.0 -88.4 -16.6 9.7 22.0 2.8 470 219 B A << + 0 0 6 -4,-1.1 -253,-0.9 -3,-0.8 2,-0.8 -0.107 38.2 115.3 -64.0 41.7 7.2 19.3 2.2 471 220 B H - 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0 0 41 -2,-2.7 2,-0.3 -252,-0.2 -507,-0.2 -0.943 52.6-167.5-110.4 101.2 1.3 16.2 7.1 724 221 C T + 0 0 52 -509,-0.8 2,-0.3 -2,-0.8 -2,-0.1 -0.673 17.2 169.7-101.3 155.3 -1.1 15.3 4.3 725 222 C M - 0 0 61 -2,-0.3 2,-0.1 -508,-0.0 -513,-0.0 -0.942 34.2 -91.0-149.7 168.3 -2.3 12.1 2.9 726 223 C N > - 0 0 104 -2,-0.3 4,-1.7 1,-0.1 3,-0.2 -0.381 38.2-106.9 -84.7 165.4 -4.9 10.7 0.5 727 224 C S H > S+ 0 0 91 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.848 116.6 57.9 -55.7 -39.7 -8.5 9.6 1.3 728 225 C D H > S+ 0 0 110 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.923 104.9 49.3 -60.3 -45.0 -7.6 5.9 1.0 729 226 C E H > S+ 0 0 51 -3,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.919 112.4 48.8 -59.8 -44.7 -4.9 6.0 3.6 730 227 C F H X S+ 0 0 103 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.927 112.3 47.0 -61.3 -47.5 -7.2 7.8 6.0 731 228 C E H X S+ 0 0 119 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.858 109.3 56.3 -63.5 -33.9 -9.9 5.3 5.4 732 229 C R H X S+ 0 0 83 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.902 108.9 44.6 -65.3 -42.5 -7.4 2.5 5.8 733 230 C I H X S+ 0 0 1 -4,-2.1 4,-3.4 2,-0.2 5,-0.2 0.911 110.6 55.4 -66.9 -40.4 -6.4 3.7 9.3 734 231 C Q H X S+ 0 0 103 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.913 106.7 51.7 -57.7 -42.2 -10.0 4.2 10.2 735 232 C G H X S+ 0 0 40 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.929 109.4 49.0 -62.6 -45.0 -10.6 0.5 9.3 736 233 C M H X S+ 0 0 56 -4,-1.9 4,-1.7 1,-0.2 -2,-0.2 0.956 110.7 51.1 -60.0 -47.0 -7.8 -0.6 11.5 737 234 C R H X S+ 0 0 44 -4,-3.4 4,-2.3 1,-0.2 5,-0.2 0.917 107.6 52.2 -57.3 -43.7 -9.1 1.5 14.3 738 235 C R H X S+ 0 0 180 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.905 103.9 57.3 -60.1 -38.9 -12.5 0.0 14.0 739 236 C A H < S+ 0 0 61 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.892 107.4 49.6 -58.3 -39.2 -11.0 -3.4 14.2 740 237 C V H >< S+ 0 0 8 -4,-1.7 3,-1.7 1,-0.2 6,-0.3 0.930 107.8 50.9 -66.5 -46.2 -9.5 -2.4 17.5 741 238 C Y H 3< S+ 0 0 59 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.749 110.9 51.5 -64.0 -22.6 -12.7 -1.1 18.9 742 239 C D T 3< S+ 0 0 124 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.342 91.8 109.5 -95.7 4.5 -14.4 -4.3 17.9 743 240 C S S <> S- 0 0 7 -3,-1.7 4,-1.4 -5,-0.1 5,-0.1 -0.450 73.3-129.0 -87.8 160.6 -11.9 -6.5 19.6 744 241 C E H > S+ 0 0 136 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.896 112.1 59.8 -65.4 -43.3 -12.0 -8.8 22.6 745 242 C D H > S+ 0 0 4 19,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.862 100.6 56.1 -54.8 -37.2 -8.9 -7.1 23.9 746 243 C Y H > S+ 0 0 47 -6,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.945 109.4 44.7 -62.9 -45.6 -10.8 -3.8 23.8 747 244 C Q H X S+ 0 0 103 -4,-1.4 4,-2.3 1,-0.2 -2,-0.2 0.923 111.5 53.3 -62.7 -44.7 -13.6 -5.2 26.0 748 245 C E H X S+ 0 0 40 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.865 107.5 52.8 -59.7 -36.6 -11.0 -6.7 28.3 749 246 C G H X S+ 0 0 0 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.937 110.1 43.8 -66.4 -49.5 -9.3 -3.4 28.6 750 247 C M H X S+ 0 0 65 -4,-2.0 4,-1.9 -111,-0.2 -2,-0.2 0.936 116.6 51.3 -59.2 -46.8 -12.4 -1.3 29.7 751 248 C N H X S+ 0 0 65 -4,-2.3 4,-3.6 1,-0.2 5,-0.3 0.944 106.2 49.1 -51.9 -66.4 -13.3 -4.1 32.0 752 249 C A H <>S+ 0 0 1 -4,-2.5 5,-2.3 1,-0.2 -1,-0.2 0.862 109.9 54.3 -47.5 -42.2 -10.1 -4.6 33.9 753 250 C F H ><5S+ 0 0 119 -4,-1.8 3,-0.9 3,-0.2 -1,-0.2 0.932 115.5 38.8 -56.2 -51.3 -10.0 -0.8 34.5 754 251 C L H 3<5S+ 0 0 137 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.947 117.3 48.8 -60.3 -56.1 -13.4 -0.8 36.0 755 252 C E T 3<5S- 0 0 132 -4,-3.6 -1,-0.3 -5,-0.1 -2,-0.2 0.324 109.3-129.7 -69.4 4.9 -12.8 -4.0 37.8 756 253 C K T < 5 + 0 0 159 -3,-0.9 2,-0.3 -5,-0.3 -3,-0.2 0.868 66.5 116.8 38.1 58.7 -9.5 -2.5 39.0 757 254 C R S