==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE(CHOH(D)-NAD+(A)) 10-NOV-92 1BMD . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR C.A.KELLY,J.J.BIRKTOFT . 654 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25752.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 474 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 8.3 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 . 4 0.6 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 . 40 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 34.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.6 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 2 0 3 0 0 1 2 2 2 0 0 2 2 1 0 0 0 0 2 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 2 1 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 PARALLEL BRIDGES PER LADDER . 5 4 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 0 0 0 0 0 1 1 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 0 A M 0 0 179 0, 0.0 33,-0.2 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 153.1 16.2 13.6 54.6 2 1 A K - 0 0 116 31,-1.8 3,-0.1 1,-0.1 0, 0.0 -0.129 360.0 -94.8 -67.5 165.5 13.7 14.0 51.9 3 2 A A - 0 0 74 1,-0.1 -1,-0.1 31,-0.1 0, 0.0 -0.669 57.0 -87.5 -77.7 153.6 13.3 11.3 49.3 4 3 A P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 32,-0.2 -0.191 36.5-146.2 -60.3 145.2 15.4 12.0 46.2 5 4 A V E -a 36 0A 21 30,-1.8 32,-2.4 -3,-0.1 2,-0.6 -0.804 16.9-123.3-108.1 155.6 14.0 14.0 43.3 6 5 A R E -a 37 0A 94 74,-0.3 76,-2.3 -2,-0.3 77,-1.7 -0.873 25.5-169.0 -99.2 122.5 15.0 13.3 39.7 7 6 A V E -ab 38 83A 0 30,-3.2 32,-2.5 -2,-0.6 2,-0.4 -0.953 4.7-159.1-111.0 122.6 16.6 16.3 38.0 8 7 A A E -ab 39 84A 0 75,-2.7 77,-3.2 -2,-0.6 2,-0.4 -0.848 8.6-173.6-101.7 137.5 17.0 16.0 34.2 9 8 A V E -ab 40 85A 0 30,-2.5 32,-2.8 -2,-0.4 3,-0.4 -0.985 6.6-158.8-129.9 126.9 19.5 18.2 32.4 10 9 A T S S+ 0 0 2 75,-2.6 77,-0.2 -2,-0.4 32,-0.2 -0.548 78.1 33.1 -94.9 169.8 20.0 18.5 28.7 11 10 A G S > S+ 0 0 13 30,-0.5 3,-2.5 76,-0.2 6,-0.5 0.790 78.0 161.2 56.6 31.4 23.2 19.7 26.9 12 11 A A T 3 + 0 0 0 29,-1.5 9,-0.1 -3,-0.4 30,-0.1 0.698 64.1 50.6 -65.2 -22.3 24.9 18.2 29.9 13 12 A A T 3 S+ 0 0 25 28,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.360 95.7 96.5 -96.7 5.9 28.3 18.0 28.4 14 13 A G S <> S- 0 0 31 -3,-2.5 4,-2.1 1,-0.0 5,-0.2 -0.193 91.4 -91.0 -81.0-177.2 28.3 21.6 27.3 15 14 A Q H > S+ 0 0 124 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.838 123.7 44.8 -66.2 -49.0 29.8 24.7 29.0 16 15 A I H >> S+ 0 0 43 2,-0.2 4,-1.4 1,-0.2 3,-0.6 0.936 113.6 54.1 -62.5 -38.2 26.8 25.8 31.1 17 16 A G H 3> S+ 0 0 0 -6,-0.5 4,-2.4 1,-0.3 3,-0.4 0.922 102.8 55.0 -63.8 -37.9 26.3 22.1 32.1 18 17 A Y H 3< S+ 0 0 28 -4,-2.1 4,-0.4 1,-0.3 -1,-0.3 0.833 115.1 40.2 -68.4 -28.1 29.8 21.7 33.3 19 18 A S H << S+ 0 0 19 -4,-1.1 4,-0.3 -3,-0.6 -1,-0.3 0.591 119.0 48.2 -85.6 -20.0 29.3 24.7 35.6 20 19 A L H X S+ 0 0 0 -4,-1.4 4,-1.8 -3,-0.4 3,-0.3 0.884 100.5 58.9 -85.7 -43.4 25.7 23.7 36.6 21 20 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.824 101.3 50.9 -68.5 -40.2 26.0 20.0 37.5 22 21 A F H > S+ 0 0 7 -4,-0.4 4,-1.1 -5,-0.3 -1,-0.2 0.903 111.2 48.6 -67.7 -36.1 28.5 20.1 40.3 23 22 A R H 4>S+ 0 0 15 -4,-0.3 5,-2.0 -3,-0.3 6,-0.4 0.851 111.5 51.6 -70.5 -30.9 26.5 22.9 42.2 24 23 A I H ><5S+ 0 0 2 -4,-1.8 3,-1.7 1,-0.2 5,-0.4 0.956 110.5 46.4 -67.7 -48.3 23.3 20.9 41.8 25 24 A A H 3<5S+ 0 0 1 -4,-2.4 39,-0.5 1,-0.3 -1,-0.2 0.727 105.3 63.2 -62.8 -28.2 24.8 17.7 43.2 26 25 A A T 3<5S- 0 0 12 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.474 120.5-105.2 -73.3 -12.2 26.3 19.8 46.0 27 26 A G T <>5S+ 0 0 3 -3,-1.7 4,-1.4 -4,-0.2 -3,-0.2 0.490 83.8 123.9 100.0 7.9 22.8 20.7 47.3 28 27 A E T 4< - 0 0 20 -4,-1.4 3,-1.6 1,-0.1 -1,-0.2 -0.015 37.2 -84.8 109.6 157.3 18.8 22.4 49.7 32 31 A K T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -4,-0.1 -4,-0.1 0.465 122.3 54.5 -77.2 -1.1 21.3 20.4 51.6 33 32 A D T 3 S+ 0 0 73 -3,-0.2 -31,-1.8 -6,-0.2 -1,-0.3 0.254 90.2 85.6-110.0 9.8 18.6 17.9 52.9 34 33 A Q < - 0 0 18 -3,-1.6 -4,-0.2 -33,-0.2 -1,-0.1 -0.829 66.8-151.8-115.0 106.3 17.3 17.0 49.5 35 34 A P - 0 0 21 0, 0.0 -30,-1.8 0, 0.0 2,-0.3 -0.424 16.0-150.5 -71.6 155.2 19.2 14.3 47.7 36 35 A V E -ac 5 65A 3 28,-3.1 30,-2.6 -32,-0.2 31,-0.9 -0.895 15.2-150.1-130.5 149.0 19.1 14.4 43.9 37 36 A I E -ac 6 67A 21 -32,-2.4 -30,-3.2 -2,-0.3 2,-0.5 -0.999 24.2-145.0-114.0 117.8 19.2 11.8 41.0 38 37 A L E -ac 7 68A 0 29,-2.4 31,-2.8 -2,-0.5 2,-0.6 -0.854 13.6-170.2 -93.9 127.0 20.8 13.4 38.0 39 38 A Q E -ac 8 69A 4 -32,-2.5 -30,-2.5 -2,-0.5 2,-0.5 -0.978 14.9-164.2-114.4 100.8 19.5 12.3 34.6 40 39 A L E -ac 9 70A 0 29,-3.1 31,-2.9 -2,-0.6 2,-0.4 -0.849 7.9-167.0-100.1 133.7 21.7 13.6 31.9 41 40 A L E + c 0 71A 9 -32,-2.8 -29,-1.5 -2,-0.5 -30,-0.5 -0.915 13.0 162.3-118.6 137.8 21.0 13.9 28.2 42 41 A E - 0 0 23 29,-1.6 5,-0.1 -2,-0.4 -32,-0.0 -0.929 43.5 -97.0-138.0 165.7 23.3 14.6 25.4 43 42 A I > - 0 0 91 -2,-0.3 3,-2.4 1,-0.1 4,-0.3 -0.573 50.0-101.5 -73.1 159.5 23.2 14.2 21.5 44 43 A P G > S+ 0 0 81 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.796 118.6 58.1 -54.3 -31.7 25.0 11.0 20.4 45 44 A Q G 3 S+ 0 0 159 1,-0.3 4,-0.2 2,-0.1 3,-0.2 0.616 106.4 49.6 -75.6 -14.7 28.2 12.7 19.3 46 45 A A G <> S+ 0 0 22 -3,-2.4 4,-2.2 1,-0.1 -1,-0.3 0.304 79.6 100.2-106.8 13.9 28.8 14.1 22.7 47 46 A M H <> S+ 0 0 33 -3,-1.2 4,-1.8 -4,-0.3 5,-0.1 0.820 77.1 57.1 -66.7 -34.1 28.3 10.9 24.7 48 47 A K H > S+ 0 0 143 -4,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.946 110.7 42.7 -62.8 -43.4 32.0 10.3 25.1 49 48 A A H >> S+ 0 0 27 1,-0.2 4,-1.9 2,-0.2 3,-0.7 0.935 108.5 58.3 -71.7 -38.4 32.5 13.6 26.8 50 49 A L H 3X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.3 -1,-0.2 0.875 102.7 55.4 -57.9 -33.6 29.3 13.2 28.9 51 50 A E H 3X S+ 0 0 81 -4,-1.8 4,-1.8 2,-0.2 -1,-0.3 0.849 105.2 52.2 -66.6 -33.0 30.9 10.0 30.2 52 51 A G H <>S+ 0 0 1 -4,-2.0 3,-1.5 1,-0.2 5,-0.5 0.936 109.5 50.0 -66.4 -35.3 30.8 13.9 39.3 58 57 A E H ><5S+ 0 0 41 -4,-2.2 3,-1.6 1,-0.3 -1,-0.2 0.905 106.3 57.5 -63.8 -39.4 31.7 10.5 40.8 59 58 A D T 3<5S+ 0 0 0 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.397 92.4 66.5 -78.3 0.3 35.0 11.8 41.8 60 59 A C T < 5S- 0 0 0 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.2 0.510 92.4-143.6 -86.1 -17.0 33.4 14.6 43.9 61 60 A A T < 5 - 0 0 10 -3,-1.6 -3,-0.1 -4,-0.3 -2,-0.1 0.934 26.3-171.5 49.5 53.7 32.1 12.0 46.3 62 61 A F > < - 0 0 16 -5,-0.5 3,-1.1 1,-0.1 441,-0.2 -0.636 21.5-151.0 -80.9 131.2 28.9 14.1 46.9 63 62 A P T 3 S+ 0 0 93 0, 0.0 441,-0.2 0, 0.0 -1,-0.1 0.802 93.2 51.6 -71.1 -28.8 26.7 12.7 49.6 64 63 A L T 3 S+ 0 0 24 -39,-0.5 -28,-3.1 -29,-0.1 2,-1.3 0.404 78.7 103.5 -89.4 5.1 23.4 14.0 48.1 65 64 A L E < +c 36 0A 33 -3,-1.1 -28,-0.2 -30,-0.2 3,-0.1 -0.742 43.9 172.2 -89.4 90.6 24.0 12.5 44.7 66 65 A A E - 0 0 59 -30,-2.6 2,-0.3 -2,-1.3 -29,-0.2 0.516 63.8 -8.2 -80.3 -12.6 21.6 9.5 45.0 67 66 A G E -c 37 0A 24 -31,-0.9 -29,-2.4 -3,-0.1 2,-0.3 -0.956 56.8-161.4-172.6 162.5 21.9 8.4 41.4 68 67 A L E +c 38 0A 45 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.927 12.5 172.4-153.5 126.5 23.4 9.5 38.1 69 68 A E E -c 39 0A 92 -31,-2.8 -29,-3.1 -2,-0.3 2,-0.4 -0.998 13.2-160.3-142.3 139.2 22.5 8.3 34.6 70 69 A A E +c 40 0A 28 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.955 22.5 157.5-117.9 140.3 23.6 9.5 31.2 71 70 A T E -c 41 0A 17 -31,-2.9 -29,-1.6 -2,-0.4 -2,-0.0 -0.984 44.5-141.9-152.8 164.4 21.7 8.8 28.0 72 71 A D S S+ 0 0 82 -2,-0.3 -31,-0.1 -31,-0.2 -1,-0.1 0.330 81.7 90.4-108.5 9.8 21.2 10.0 24.5 73 72 A D >> - 0 0 65 1,-0.1 3,-2.4 -30,-0.1 4,-2.0 -0.889 64.2-154.0-108.5 115.7 17.5 9.1 24.7 74 73 A P H 3> S+ 0 0 12 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.697 95.3 58.0 -55.8 -30.0 15.0 11.7 25.9 75 74 A D H 34 S+ 0 0 57 2,-0.2 4,-0.1 1,-0.2 37,-0.0 0.740 110.7 44.6 -76.8 -19.7 12.5 9.2 27.1 76 75 A V H X4 S+ 0 0 48 -3,-2.4 3,-1.0 2,-0.1 -1,-0.2 0.884 114.3 47.5 -79.1 -49.2 15.2 7.8 29.3 77 76 A A H 3< S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -38,-0.1 0.874 115.4 44.5 -59.2 -46.3 16.5 11.1 30.6 78 77 A F T >< S+ 0 0 0 -4,-2.3 3,-2.6 -5,-0.2 43,-0.3 0.441 79.5 134.3 -80.4 -0.6 13.0 12.5 31.4 79 78 A K T < S- 0 0 114 -3,-1.0 41,-0.2 1,-0.3 3,-0.1 -0.237 87.7 -16.8 -60.5 123.6 11.7 9.5 33.0 80 79 A D T 3 S+ 0 0 55 39,-2.7 -74,-0.3 1,-0.2 -1,-0.3 0.712 93.7 175.7 56.3 22.3 9.9 10.3 36.3 81 80 A A < - 0 0 0 -3,-2.6 40,-1.6 1,-0.1 -1,-0.2 -0.314 27.5-173.4 -62.8 136.8 11.6 13.7 36.2 82 81 A D S S+ 0 0 38 -76,-2.3 43,-2.4 1,-0.3 2,-0.3 0.713 79.6 20.4 -92.8 -32.6 10.6 16.1 38.9 83 82 A Y E -bd 7 125A 38 -77,-1.7 -75,-2.7 41,-0.2 2,-0.4 -0.987 66.9-164.9-135.3 145.3 12.6 19.0 37.3 84 83 A A E -bd 8 126A 0 41,-2.6 43,-2.9 -2,-0.3 2,-0.7 -0.983 3.2-165.5-139.3 122.6 13.9 19.4 33.7 85 84 A L E -bd 9 127A 0 -77,-3.2 -75,-2.6 -2,-0.4 2,-1.2 -0.935 9.6-158.5-107.2 108.1 16.5 21.9 32.7 86 85 A L E + d 0 128A 0 41,-3.2 43,-2.6 -2,-0.7 44,-2.1 -0.758 33.8 147.4 -96.7 86.9 16.5 22.2 29.0 87 86 A V + 0 0 16 -2,-1.2 -76,-0.2 42,-0.2 2,-0.2 0.829 42.8 84.5 -90.2 -38.5 20.0 23.6 28.3 88 87 A G + 0 0 22 -3,-0.2 2,-0.3 -47,-0.1 42,-0.2 -0.439 52.8 157.4 -76.7 134.8 20.8 22.1 24.9 89 88 A A - 0 0 31 -2,-0.2 42,-0.1 40,-0.1 -2,-0.0 -0.866 49.3 -57.2-142.1 179.5 19.6 23.9 21.7 90 89 A A - 0 0 13 -2,-0.3 15,-0.1 41,-0.2 2,-0.1 -0.403 54.7-134.5 -65.6 123.1 20.4 24.1 18.0 91 90 A P - 0 0 94 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.344 24.1-101.1 -71.0 156.8 23.9 25.3 17.4 92 91 A R - 0 0 190 -2,-0.1 2,-0.4 3,-0.0 5,-0.0 -0.584 42.1-172.6 -76.3 130.0 24.7 27.9 14.9 93 92 A K > - 0 0 119 -2,-0.4 3,-1.4 4,-0.1 8,-0.1 -0.942 34.2 -86.5-122.7 148.4 26.0 26.4 11.8 94 93 A A T 3 S+ 0 0 100 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 -0.153 110.9 5.4 -51.2 141.6 27.5 28.4 8.8 95 94 A G T 3 S+ 0 0 77 1,-0.3 -1,-0.3 -3,-0.0 2,-0.2 0.405 93.8 138.2 64.5 -10.4 25.1 29.6 6.2 96 95 A M < - 0 0 18 -3,-1.4 -1,-0.3 4,-0.1 2,-0.2 -0.533 43.3-151.1 -67.1 129.3 22.4 28.3 8.5 97 96 A E > - 0 0 129 -2,-0.2 4,-3.5 -3,-0.1 5,-0.3 -0.613 23.1 -90.0-102.6 171.4 19.8 31.0 8.4 98 97 A R H > S+ 0 0 83 1,-0.3 4,-2.6 2,-0.3 3,-0.3 0.888 124.7 36.6 -46.1 -75.0 17.1 32.3 10.9 99 98 A R H > S+ 0 0 134 1,-0.3 4,-2.5 2,-0.3 -1,-0.3 0.757 114.1 60.5 -54.4 -28.7 14.2 30.2 10.1 100 99 A D H > S+ 0 0 64 2,-0.2 4,-2.4 1,-0.2 3,-0.4 0.987 107.5 44.6 -61.2 -49.2 16.7 27.4 9.5 101 100 A L H X S+ 0 0 25 -4,-3.5 4,-2.3 1,-0.3 5,-0.3 0.911 110.4 56.3 -57.4 -37.1 17.6 27.9 13.2 102 101 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.3 0.899 107.3 47.6 -65.5 -39.5 14.1 28.0 14.0 103 102 A Q H X S+ 0 0 75 -4,-2.5 4,-2.6 -3,-0.4 -1,-0.2 0.859 109.8 50.2 -68.7 -44.5 13.4 24.6 12.4 104 103 A V H X S+ 0 0 41 -4,-2.4 4,-1.9 2,-0.2 3,-0.3 0.997 115.7 43.1 -61.4 -49.3 16.3 22.8 14.0 105 104 A N H X S+ 0 0 0 -4,-2.3 4,-3.0 1,-0.3 5,-0.3 0.881 109.9 59.3 -56.0 -44.6 15.2 24.1 17.5 106 105 A G H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.3 5,-0.3 0.925 105.9 47.9 -51.6 -43.3 11.6 23.3 16.5 107 106 A K H X S+ 0 0 124 -4,-2.6 4,-1.9 -3,-0.3 5,-0.2 0.977 113.7 46.3 -64.3 -49.0 12.6 19.8 16.0 108 107 A I H X S+ 0 0 41 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.932 114.4 45.4 -52.9 -56.2 14.5 19.6 19.4 109 108 A F H X S+ 0 0 0 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.756 111.7 51.5 -70.2 -26.8 11.8 21.2 21.5 110 109 A T H X S+ 0 0 11 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.910 112.6 44.4 -71.1 -48.4 8.8 19.3 20.0 111 110 A E H X S+ 0 0 91 -4,-1.9 4,-3.2 -5,-0.3 -2,-0.2 0.924 118.8 46.0 -60.1 -38.6 10.5 15.9 20.6 112 111 A Q H X S+ 0 0 19 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.888 111.2 49.9 -69.1 -43.6 11.5 17.1 24.1 113 112 A G H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.882 114.7 47.8 -58.5 -39.0 8.0 18.5 24.8 114 113 A R H X S+ 0 0 136 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.945 109.8 49.0 -69.9 -53.1 6.8 15.1 23.7 115 114 A A H X>S+ 0 0 2 -4,-3.2 4,-3.3 1,-0.2 5,-0.5 0.926 111.1 52.2 -52.5 -43.4 9.2 13.0 25.8 116 115 A L H X5S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.957 110.2 47.0 -61.7 -46.8 8.3 15.1 28.9 117 116 A A H <5S+ 0 0 19 -4,-2.0 -1,-0.2 26,-0.2 -2,-0.2 0.902 116.3 45.7 -62.8 -33.5 4.6 14.6 28.4 118 117 A E H <5S+ 0 0 139 -4,-2.3 -2,-0.2 -5,-0.1 -1,-0.2 0.926 131.9 9.7 -76.7 -42.4 5.0 10.8 27.9 119 118 A V H <5S+ 0 0 26 -4,-3.3 -39,-2.7 -5,-0.2 -3,-0.2 0.542 99.5 89.9-124.7 -3.1 7.3 10.0 30.6 120 119 A A S < - 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0 0 28 -11,-3.4 3,-0.4 -2,-0.1 2,-0.1 -0.640 45.1-169.4 -77.4 108.7 3.0 40.4 40.8 295 300 A E + 0 0 127 -2,-1.1 -24,-0.0 1,-0.2 -3,-0.0 -0.479 49.9 40.1-102.6 164.1 -0.0 42.2 39.6 296 301 A G + 0 0 75 1,-0.2 2,-0.2 -2,-0.1 -1,-0.2 0.679 66.0 147.9 79.4 24.7 -1.2 45.8 40.0 297 302 A L - 0 0 33 -3,-0.4 2,-0.6 1,-0.1 -1,-0.2 -0.606 56.3-106.2 -80.4 153.3 2.0 47.6 39.7 298 303 A E - 0 0 177 -2,-0.2 2,-0.6 -102,-0.1 -1,-0.1 -0.710 32.9-159.4 -80.4 125.0 1.8 51.1 38.2 299 304 A I - 0 0 23 -2,-0.6 -1,-0.0 4,-0.0 -3,-0.0 -0.870 8.7-159.9-102.0 108.4 3.2 51.0 34.6 300 305 A N > - 0 0 48 -2,-0.6 4,-2.7 1,-0.1 5,-0.2 -0.236 34.4 -94.9 -82.1-174.2 4.1 54.5 33.4 301 306 A E H > S+ 0 0 145 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.915 121.5 55.4 -71.0 -44.5 4.5 55.4 29.8 302 307 A F H > S+ 0 0 41 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.953 114.7 41.7 -53.8 -43.8 8.3 54.9 29.6 303 308 A A H > S+ 0 0 1 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.941 110.7 54.7 -67.5 -47.5 7.8 51.3 30.8 304 309 A R H X S+ 0 0 126 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.897 104.8 53.7 -57.3 -43.4 4.7 50.4 28.7 305 310 A K H X S+ 0 0 126 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.973 113.2 43.6 -56.9 -48.0 6.3 51.4 25.4 306 311 A R H X S+ 0 0 65 -4,-1.4 4,-2.2 -5,-0.3 5,-0.3 0.925 112.4 52.1 -65.9 -38.0 9.2 49.0 26.2 307 312 A M H X S+ 0 0 6 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.913 111.6 49.1 -61.9 -36.7 6.9 46.3 27.4 308 313 A E H X S+ 0 0 93 -4,-2.9 4,-3.2 -5,-0.3 -1,-0.2 0.905 106.6 52.8 -68.1 -48.5 5.1 46.6 24.3 309 314 A I H X S+ 0 0 75 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.937 114.2 42.4 -56.3 -45.2 8.1 46.5 22.0 310 315 A T H X S+ 0 0 0 -4,-2.2 4,-2.0 -120,-0.3 -1,-0.2 0.877 111.8 55.3 -76.5 -29.8 9.4 43.2 23.5 311 316 A A H X S+ 0 0 2 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.966 108.1 49.1 -61.1 -47.5 5.9 41.8 23.6 312 317 A Q H X S+ 0 0 92 -4,-3.2 4,-3.6 1,-0.2 -2,-0.2 0.931 107.6 55.2 -58.2 -42.8 5.6 42.5 19.8 313 318 A E H X S+ 0 0 57 -4,-2.1 4,-2.3 1,-0.3 -1,-0.2 0.920 110.1 45.1 -58.3 -44.8 9.0 40.8 19.1 314 319 A L H X S+ 0 0 3 -4,-2.0 4,-2.3 2,-0.2 -1,-0.3 0.891 111.0 53.4 -66.7 -37.6 7.7 37.7 20.8 315 320 A L H X S+ 0 0 45 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.978 109.7 49.5 -61.6 -47.8 4.4 37.8 19.0 316 321 A D H X S+ 0 0 54 -4,-3.6 4,-2.2 1,-0.2 3,-0.3 0.922 109.8 49.4 -59.1 -45.0 6.2 38.0 15.8 317 322 A E H X S+ 0 0 13 -4,-2.3 4,-2.2 1,-0.3 -1,-0.2 0.852 109.6 51.9 -60.1 -40.8 8.5 35.0 16.6 318 323 A M H X S+ 0 0 23 -4,-2.3 4,-2.4 2,-0.2 -1,-0.3 0.900 105.6 56.8 -61.3 -38.3 5.5 33.0 17.6 319 324 A E H X S+ 0 0 114 -4,-2.2 4,-3.1 -3,-0.3 -2,-0.2 0.942 106.8 49.6 -55.8 -49.8 4.0 33.9 14.2 320 325 A Q H X S+ 0 0 60 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.904 109.9 49.2 -54.9 -46.8 7.1 32.5 12.5 321 326 A V H <>S+ 0 0 0 -4,-2.2 5,-3.1 2,-0.2 6,-0.4 0.872 111.6 48.4 -65.1 -39.9 6.9 29.3 14.5 322 327 A K H ><5S+ 0 0 124 -4,-2.4 3,-2.5 1,-0.2 -1,-0.2 0.953 108.9 54.0 -64.7 -46.4 3.2 28.8 13.7 323 328 A A H 3<5S+ 0 0 90 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.828 105.8 53.8 -56.2 -33.7 3.8 29.5 10.0 324 329 A L T 3<5S- 0 0 55 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.342 119.2-114.5 -80.3 0.5 6.5 26.7 10.2 325 330 A G T < 5S+ 0 0 60 -3,-2.5 -3,-0.2 -5,-0.1 -2,-0.1 0.808 78.5 128.4 72.9 32.4 3.9 24.4 11.6 326 331 A L < 0 0 14 -5,-3.1 -4,-0.2 -6,-0.1 -5,-0.1 0.779 360.0 360.0 -91.3 -26.4 5.6 24.0 14.9 327 332 A I 0 0 63 -6,-0.4 -5,-0.2 -9,-0.1 -1,-0.1 0.245 360.0 360.0-140.6 360.0 2.7 24.8 17.2 328 !* 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 0.0 329 0 B M 0 0 247 0, 0.0 2,-0.3 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 -40.4 28.1 38.7 62.7 330 1 B K - 0 0 105 31,-0.4 3,-0.1 1,-0.0 0, 0.0 -0.583 360.0-134.1 -76.3 131.5 31.2 37.3 61.1 331 2 B A - 0 0 74 -2,-0.3 -1,-0.0 1,-0.1 0, 0.0 -0.495 38.0 -89.0 -79.9 154.1 33.6 39.8 59.5 332 3 B P - 0 0 62 0, 0.0 2,-0.3 0, 0.0 32,-0.2 -0.205 33.5-146.4 -65.5 146.6 34.9 38.8 56.1 333 4 B V E -n 364 0D 24 30,-1.6 32,-1.8 -3,-0.1 2,-0.5 -0.803 20.4-121.2-102.6 159.7 38.1 36.7 55.5 334 5 B R E -n 365 0D 85 74,-0.3 76,-2.9 -2,-0.3 77,-1.8 -0.918 22.6-164.4-111.2 129.3 40.3 37.4 52.5 335 6 B V E -no 366 411D 0 30,-2.6 32,-2.6 -2,-0.5 2,-0.4 -0.958 3.3-158.5-114.9 117.9 40.9 34.5 50.1 336 7 B A E -no 367 412D 0 75,-3.6 77,-3.5 -2,-0.5 2,-0.4 -0.804 12.0-179.3 -94.7 132.2 43.7 34.8 47.6 337 8 B V E -no 368 413D 0 30,-2.0 32,-2.5 -2,-0.4 3,-0.3 -0.991 7.4-163.4-131.3 121.9 43.5 32.6 44.5 338 9 B T E S+n 369 0D 2 75,-2.1 77,-0.3 -2,-0.4 32,-0.2 -0.561 74.9 38.1 -97.0 167.0 46.2 32.6 41.8 339 10 B G S > S+ 0 0 12 30,-0.8 3,-1.8 -2,-0.2 6,-0.5 0.883 76.3 159.1 65.1 27.1 45.7 31.2 38.2 340 11 B A T 3 + 0 0 0 29,-1.6 9,-0.1 -3,-0.3 30,-0.1 0.728 61.7 51.5 -67.2 -18.3 42.3 32.7 38.5 341 12 B A T 3 S+ 0 0 26 28,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.356 94.5 97.6 -91.2 -3.8 41.4 32.9 34.8 342 13 B G S <> S- 0 0 33 -3,-1.8 4,-1.8 1,-0.0 5,-0.2 -0.171 92.2 -97.3 -80.7 175.4 42.3 29.3 34.2 343 14 B Q H > S+ 0 0 113 2,-0.2 4,-1.3 1,-0.2 5,-0.2 0.896 121.0 50.6 -71.5 -36.5 40.0 26.4 34.1 344 15 B I H >> S+ 0 0 43 1,-0.2 4,-1.6 2,-0.2 3,-0.6 0.961 112.8 48.9 -59.9 -47.7 40.4 25.2 37.7 345 16 B G H 3> S+ 0 0 0 -6,-0.5 4,-2.7 1,-0.2 5,-0.3 0.888 104.6 58.4 -62.8 -29.2 39.7 28.8 38.9 346 17 B Y H 3< S+ 0 0 27 -4,-1.8 4,-0.4 1,-0.3 -1,-0.2 0.826 114.6 37.7 -71.6 -29.0 36.6 29.1 36.6 347 18 B S H << S+ 0 0 19 -4,-1.3 4,-0.4 -3,-0.6 -1,-0.3 0.638 120.1 50.3 -88.5 -21.2 35.1 26.1 38.5 348 19 B L H X S+ 0 0 0 -4,-1.6 4,-1.8 -5,-0.2 -2,-0.2 0.893 99.7 56.2 -81.6 -47.2 36.5 27.2 41.9 349 20 B L H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 5,-0.1 0.801 100.7 54.1 -67.6 -34.5 35.6 30.8 42.4 350 21 B F H > S+ 0 0 8 -4,-0.4 4,-1.1 -5,-0.3 -1,-0.2 0.919 110.9 46.3 -72.0 -36.2 31.9 30.6 42.0 351 22 B R H 4>S+ 0 0 16 -4,-0.4 5,-2.0 1,-0.2 6,-0.5 0.851 110.3 54.0 -76.2 -30.5 31.5 28.0 44.6 352 23 B I H ><5S+ 0 0 2 -4,-1.8 3,-1.2 1,-0.2 5,-0.3 0.946 111.0 45.3 -65.0 -44.9 33.8 29.8 47.0 353 24 B A H 3<5S+ 0 0 1 -4,-2.1 39,-0.4 1,-0.3 -1,-0.2 0.705 104.4 63.2 -69.4 -26.3 31.8 33.0 46.7 354 25 B A T 3<5S- 0 0 10 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.544 122.2-105.1 -73.6 -9.7 28.5 31.0 47.2 355 26 B G T <>5S+ 0 0 5 -3,-1.2 4,-1.4 -4,-0.4 -3,-0.2 0.562 83.5 125.6 100.6 7.1 29.7 30.0 50.6 356 27 B E T 4< - 0 0 20 -4,-1.4 3,-1.4 1,-0.1 -1,-0.3 -0.079 35.2 -98.7 117.7 148.4 30.3 28.4 55.5 360 31 B K T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -4,-0.1 -4,-0.1 0.459 121.5 56.7 -81.8 1.6 27.2 30.2 54.5 361 32 B D T 3 S+ 0 0 90 -6,-0.1 -31,-0.4 -3,-0.1 -1,-0.3 0.318 91.1 84.9-105.3 8.0 27.6 32.5 57.4 362 33 B Q < - 0 0 26 -3,-1.4 -4,-0.2 -7,-0.1 -31,-0.1 -0.899 67.0-149.2-117.4 101.1 31.1 33.7 56.4 363 34 B P - 0 0 29 0, 0.0 -30,-1.6 0, 0.0 2,-0.3 -0.423 17.2-152.2 -65.1 148.6 31.5 36.5 53.9 364 35 B V E -np 333 393D 4 28,-2.5 30,-2.9 -32,-0.2 31,-1.0 -0.886 15.3-153.4-125.5 147.8 34.6 36.4 51.6 365 36 B I E -np 334 395D 22 -32,-1.8 -30,-2.6 -2,-0.3 2,-0.5 -0.994 23.9-147.0-114.1 118.2 36.7 39.0 49.8 366 37 B L E -np 335 396D 0 29,-2.6 31,-2.3 -2,-0.5 2,-0.6 -0.854 13.3-169.8 -95.3 131.6 38.3 37.4 46.8 367 38 B Q E -np 336 397D 2 -32,-2.6 -30,-2.0 -2,-0.5 2,-0.4 -0.968 16.4-163.2-116.4 107.7 41.8 38.7 45.8 368 39 B L E -np 337 398D 0 29,-3.1 31,-2.0 -2,-0.6 2,-0.4 -0.805 8.0-163.3-108.9 140.6 42.6 37.2 42.4 369 40 B L E +np 338 399D 9 -32,-2.5 -29,-1.6 -2,-0.4 -30,-0.8 -0.941 14.6 162.6-122.3 134.2 46.0 36.9 40.8 370 41 B E - 0 0 24 29,-1.8 5,-0.1 -2,-0.4 -32,-0.0 -0.882 42.7 -98.2-136.0 168.3 46.8 36.3 37.1 371 42 B I > - 0 0 103 -2,-0.3 3,-2.1 1,-0.1 4,-0.3 -0.542 48.8-100.6 -78.0 162.1 50.0 36.7 34.9 372 43 B P G > S+ 0 0 92 0, 0.0 3,-1.5 0, 0.0 4,-0.3 0.861 119.5 57.4 -54.6 -40.5 49.8 39.9 32.8 373 44 B Q G 3 S+ 0 0 172 1,-0.3 3,-0.2 2,-0.1 4,-0.2 0.675 107.9 48.4 -63.3 -23.6 48.8 38.3 29.6 374 45 B A G <> S+ 0 0 24 -3,-2.1 4,-2.5 1,-0.2 -1,-0.3 0.231 79.9 100.5 -99.2 10.0 45.6 36.8 31.2 375 46 B M H <> S+ 0 0 42 -3,-1.5 4,-1.8 -4,-0.3 -1,-0.2 0.813 77.6 54.6 -68.4 -32.1 44.4 39.9 32.9 376 47 B K H > S+ 0 0 81 -4,-0.3 4,-1.3 -3,-0.2 -1,-0.2 0.929 109.7 46.5 -65.5 -40.8 41.8 40.7 30.3 377 48 B A H >> S+ 0 0 28 1,-0.2 4,-2.0 2,-0.2 3,-0.9 0.967 108.8 57.7 -67.1 -35.6 40.2 37.3 30.7 378 49 B L H 3X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.3 -1,-0.2 0.908 101.8 55.0 -58.4 -39.2 40.4 37.8 34.5 379 50 B E H 3X S+ 0 0 105 -4,-1.8 4,-2.0 1,-0.2 -1,-0.3 0.821 106.0 51.9 -61.6 -38.9 38.4 41.0 34.1 380 51 B G H <>S+ 0 0 1 -4,-2.4 3,-1.3 1,-0.2 5,-0.5 0.924 110.2 49.4 -62.1 -43.4 31.3 36.9 39.6 386 57 B E H ><5S+ 0 0 51 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.913 104.9 59.6 -58.6 -40.6 29.5 40.3 39.9 387 58 B D T 3<5S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.507 94.2 63.9 -75.0 0.6 26.6 38.9 37.7 388 59 B C T < 5S- 0 0 0 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.618 93.2-145.0 -93.8 -10.4 25.9 36.1 40.2 389 60 B A T < 5 - 0 0 11 -3,-1.9 -3,-0.1 -4,-0.4 -2,-0.1 0.904 23.9-169.2 42.0 56.8 24.9 38.8 42.9 390 61 B F > < - 0 0 12 -5,-0.5 3,-1.4 1,-0.2 -1,-0.2 -0.554 18.9-151.4 -76.6 116.6 26.4 36.7 45.7 391 62 B P T 3 S+ 0 0 93 0, 0.0 -215,-0.2 0, 0.0 -1,-0.2 0.835 93.9 53.0 -63.7 -25.7 25.4 38.1 49.1 392 63 B L T 3 S+ 0 0 30 -39,-0.4 -28,-2.5 1,-0.1 2,-1.4 0.495 79.2 103.1 -85.6 -1.3 28.6 36.7 50.7 393 64 B L E < +p 364 0D 33 -3,-1.4 -28,-0.2 -30,-0.2 -1,-0.1 -0.628 44.1 171.7 -82.7 99.1 30.9 38.3 48.3 394 65 B A E - 0 0 56 -30,-2.9 2,-0.3 -2,-1.4 -29,-0.2 0.625 61.4 -3.6 -89.0 -14.3 32.1 41.1 50.3 395 66 B G E -p 365 0D 24 -31,-1.0 -29,-2.6 -3,-0.1 2,-0.3 -0.934 55.8-161.5-167.4 156.8 34.9 42.4 48.0 396 67 B L E +p 366 0D 47 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.963 14.5 168.3-148.9 122.8 36.5 41.4 44.7 397 68 B E E -p 367 0D 92 -31,-2.3 -29,-3.1 -2,-0.3 2,-0.3 -0.999 14.0-161.2-141.2 140.6 39.9 42.6 43.5 398 69 B A E +p 368 0D 39 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.920 21.7 153.6-124.6 142.8 42.0 41.4 40.5 399 70 B T E -p 369 0D 17 -31,-2.0 -29,-1.8 -2,-0.3 -2,-0.0 -0.968 44.6-140.4-157.3 166.0 45.7 42.1 40.1 400 71 B D S S+ 0 0 77 -2,-0.3 -31,-0.1 -31,-0.2 3,-0.1 0.217 79.9 92.6-118.8 15.7 48.9 40.8 38.5 401 72 B D >> - 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