==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-MAR-05 1WZE . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR T.TOMITA,S.FUSHINOBU,T.KUZUYAMA,M.NISHIYAMA . 654 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26051.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 475 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 8.3 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 . 47 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 35.0 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 2 0 0 0 2 2 2 0 0 2 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 2 2 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 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 0 163 0, 0.0 33,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 150.9 14.8 12.7 53.5 2 1 A K - 0 0 101 31,-2.2 3,-0.1 1,-0.1 0, 0.0 -0.369 360.0 -87.5 -73.0 156.1 12.3 13.3 50.8 3 2 A A - 0 0 77 1,-0.1 -1,-0.1 31,-0.1 0, 0.0 -0.411 58.7 -92.3 -63.2 140.2 11.6 10.5 48.3 4 3 A P - 0 0 74 0, 0.0 2,-0.3 0, 0.0 32,-0.2 -0.206 41.1-148.2 -55.4 142.5 14.1 10.6 45.5 5 4 A V E -a 36 0A 18 30,-1.8 32,-2.7 -3,-0.1 2,-0.6 -0.872 11.0-125.2-113.8 148.9 13.1 12.5 42.4 6 5 A R E -a 37 0A 88 74,-0.4 76,-3.1 -2,-0.3 77,-1.9 -0.843 24.1-169.6 -98.8 119.8 14.1 11.7 38.8 7 6 A V E -ab 38 83A 0 30,-2.8 32,-2.5 -2,-0.6 2,-0.4 -0.929 3.9-161.0-113.0 114.3 15.8 14.6 36.9 8 7 A A E -ab 39 84A 0 75,-2.9 77,-3.0 -2,-0.6 2,-0.4 -0.754 8.6-176.6 -94.6 139.2 16.3 14.3 33.2 9 8 A V E -ab 40 85A 0 30,-1.9 32,-2.5 -2,-0.4 3,-0.5 -0.969 8.0-158.5-138.7 119.1 18.9 16.5 31.4 10 9 A T S S+ 0 0 2 75,-2.3 77,-0.2 -2,-0.4 32,-0.2 -0.377 78.3 32.5 -88.9 173.2 19.5 16.5 27.7 11 10 A G S > S+ 0 0 26 30,-0.3 3,-1.9 76,-0.2 6,-0.5 0.818 77.3 160.4 48.1 32.4 22.7 17.7 26.0 12 11 A A T 3 + 0 0 0 29,-1.8 9,-0.1 -3,-0.5 30,-0.1 0.617 63.6 53.4 -60.5 -19.0 24.3 16.4 29.1 13 12 A A T 3 S+ 0 0 22 28,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.469 93.3 96.3 -95.7 -3.1 27.8 16.1 27.6 14 13 A G S <> S- 0 0 35 -3,-1.9 4,-1.8 -4,-0.1 5,-0.1 -0.083 92.5 -94.2 -77.1-178.7 27.7 19.7 26.5 15 14 A Q H > S+ 0 0 97 2,-0.2 4,-1.4 1,-0.2 5,-0.2 0.910 122.9 47.1 -66.3 -46.0 29.2 22.8 28.3 16 15 A I H >> S+ 0 0 37 1,-0.2 4,-1.0 2,-0.2 3,-0.5 0.936 113.0 51.6 -61.4 -43.6 26.1 23.9 30.1 17 16 A G H 3> S+ 0 0 0 -6,-0.5 4,-2.5 1,-0.2 3,-0.4 0.872 105.9 54.4 -59.6 -37.0 25.5 20.3 31.2 18 17 A Y H 3< S+ 0 0 11 -4,-1.8 4,-0.3 1,-0.2 -1,-0.2 0.806 114.7 40.1 -67.4 -29.2 29.1 20.1 32.5 19 18 A S H << S+ 0 0 17 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.485 121.3 45.8 -94.9 -7.2 28.5 23.2 34.6 20 19 A L H X S+ 0 0 0 -4,-1.0 4,-1.6 -3,-0.4 3,-0.3 0.854 98.4 60.0-101.4 -49.9 25.0 22.1 35.6 21 20 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.819 101.8 52.1 -54.1 -41.0 25.0 18.4 36.6 22 21 A F H > S+ 0 0 7 -4,-0.3 4,-1.6 -5,-0.3 -1,-0.2 0.910 109.9 48.2 -67.4 -40.6 27.4 18.6 39.5 23 22 A R H 4>S+ 0 0 14 -3,-0.3 5,-2.4 2,-0.2 6,-0.4 0.825 111.7 50.1 -69.5 -30.3 25.5 21.4 41.3 24 23 A I H ><5S+ 0 0 2 -4,-1.6 3,-1.7 1,-0.2 5,-0.3 0.934 111.2 49.4 -70.2 -44.2 22.2 19.5 40.9 25 24 A A H 3<5S+ 0 0 0 -4,-2.4 39,-0.4 1,-0.3 -2,-0.2 0.807 105.4 58.5 -62.5 -29.2 23.9 16.4 42.3 26 25 A A T 3<5S- 0 0 15 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.544 121.9-108.8 -77.7 -6.8 25.2 18.6 45.2 27 26 A G T <>5S+ 0 0 3 -3,-1.7 4,-1.3 -4,-0.2 -3,-0.2 0.577 80.6 129.1 91.1 12.2 21.6 19.5 46.0 28 27 A E T 4< - 0 0 19 -4,-1.3 3,-1.7 1,-0.1 -1,-0.2 -0.005 35.8 -85.4 106.2 150.3 17.5 21.2 48.3 32 31 A K T 3 S+ 0 0 109 1,-0.3 -1,-0.1 -4,-0.1 -4,-0.1 0.565 124.8 50.4 -67.2 -11.1 20.0 19.5 50.6 33 32 A D T 3 S+ 0 0 84 -3,-0.2 -31,-2.2 -6,-0.1 -1,-0.3 0.160 90.0 93.5-112.7 17.4 17.3 17.0 51.8 34 33 A Q < - 0 0 10 -3,-1.7 -4,-0.2 -33,-0.2 -31,-0.1 -0.860 63.9-152.7-115.8 98.5 16.2 16.0 48.3 35 34 A P - 0 0 16 0, 0.0 -30,-1.8 0, 0.0 2,-0.4 -0.387 18.0-155.4 -64.6 145.3 18.0 13.0 46.8 36 35 A V E -ac 5 65A 3 28,-2.7 30,-1.6 -32,-0.2 31,-1.1 -0.958 17.2-150.3-130.3 147.0 18.1 13.0 43.0 37 36 A I E -ac 6 67A 27 -32,-2.7 -30,-2.8 -2,-0.4 2,-0.6 -0.964 21.7-145.4-113.4 115.0 18.4 10.4 40.3 38 37 A L E -ac 7 68A 0 29,-2.7 31,-2.6 -2,-0.6 2,-0.7 -0.744 15.8-175.3 -88.4 120.0 20.1 11.8 37.2 39 38 A Q E -ac 8 69A 2 -32,-2.5 -30,-1.9 -2,-0.6 2,-0.4 -0.937 16.0-163.8-115.4 104.0 18.9 10.5 33.9 40 39 A L E -ac 9 70A 0 29,-2.4 31,-2.3 -2,-0.7 2,-0.5 -0.780 10.7-160.1 -99.8 133.0 21.1 11.9 31.2 41 40 A L E + c 0 71A 13 -32,-2.5 -29,-1.8 -2,-0.4 2,-0.3 -0.921 18.4 166.2-111.1 128.8 20.5 12.1 27.5 42 41 A G - 0 0 2 29,-1.9 5,-0.1 -2,-0.5 -32,-0.0 -0.986 37.5-101.2-140.6 150.3 23.3 12.5 25.0 43 42 A S >> - 0 0 60 -2,-0.3 3,-0.8 1,-0.1 4,-0.7 -0.182 37.5-108.4 -64.5 162.8 23.7 12.2 21.2 44 43 A E T 34 S+ 0 0 152 1,-0.2 4,-0.3 2,-0.2 3,-0.2 0.790 121.8 53.2 -63.3 -27.1 25.3 9.0 19.8 45 44 A R T 34 S+ 0 0 213 1,-0.2 -1,-0.2 2,-0.1 4,-0.2 0.682 115.3 38.8 -81.8 -18.7 28.3 11.2 18.9 46 45 A S T <> S+ 0 0 23 -3,-0.8 4,-2.4 1,-0.1 -2,-0.2 0.318 86.1 99.1-112.0 6.1 28.7 12.6 22.4 47 46 A F H X S+ 0 0 64 -4,-0.7 4,-2.0 1,-0.2 5,-0.1 0.836 80.8 53.9 -63.9 -33.3 27.9 9.4 24.3 48 47 A Q H > S+ 0 0 134 -4,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.922 111.5 45.5 -66.8 -42.0 31.5 8.6 24.9 49 48 A A H > S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.880 110.1 55.2 -67.3 -37.1 32.0 12.0 26.4 50 49 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.875 102.6 55.9 -63.8 -36.7 28.8 11.6 28.5 51 50 A E H X S+ 0 0 78 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.864 107.2 51.1 -62.2 -35.0 30.2 8.3 29.9 52 51 A G H X S+ 0 0 0 -4,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.880 107.5 51.0 -69.4 -38.9 33.2 10.4 31.0 53 52 A V H X S+ 0 0 1 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.901 106.6 56.0 -64.8 -38.7 30.9 13.0 32.7 54 53 A V H X S+ 0 0 18 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.902 106.8 49.5 -58.8 -41.7 29.2 10.1 34.5 55 54 A M H X S+ 0 0 38 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.914 109.0 51.3 -65.4 -42.5 32.5 9.0 35.9 56 55 A E H < S+ 0 0 0 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.894 108.8 52.2 -61.7 -38.7 33.3 12.5 37.1 57 56 A L H ><>S+ 0 0 0 -4,-2.4 3,-1.7 1,-0.2 5,-0.5 0.945 109.9 47.8 -62.0 -46.8 29.9 12.6 38.8 58 57 A E H ><5S+ 0 0 44 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.895 105.7 61.0 -59.3 -39.4 30.6 9.3 40.6 59 58 A D T 3<5S+ 0 0 0 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.450 93.1 64.0 -69.8 -1.0 34.0 10.7 41.6 60 59 A C T < 5S- 0 0 0 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.594 95.6-141.9 -94.6 -13.3 32.5 13.5 43.5 61 60 A A T < 5 - 0 0 9 -3,-1.8 -3,-0.1 -4,-0.4 -2,-0.1 0.942 24.1-168.4 50.6 55.4 30.9 11.0 45.9 62 61 A F > < - 0 0 13 -5,-0.5 3,-1.1 1,-0.1 -1,-0.2 -0.633 17.7-153.2 -77.4 117.8 27.7 13.0 46.2 63 62 A P T 3 S+ 0 0 90 0, 0.0 441,-0.2 0, 0.0 -1,-0.1 0.792 93.7 52.5 -61.9 -26.4 25.5 11.7 49.1 64 63 A L T 3 S+ 0 0 14 -39,-0.4 -28,-2.7 -29,-0.1 2,-1.6 0.599 79.2 99.2 -86.9 -11.7 22.3 13.0 47.3 65 64 A L E < +c 36 0A 32 -3,-1.1 -28,-0.2 -30,-0.2 -1,-0.1 -0.603 43.7 169.5 -79.4 92.2 22.9 11.3 44.0 66 65 A A E + 0 0 62 -30,-1.6 2,-0.3 -2,-1.6 -29,-0.2 0.585 64.4 11.3 -80.0 -12.7 20.7 8.3 44.5 67 66 A G E -c 37 0A 20 -31,-1.1 -29,-2.7 -3,-0.1 2,-0.3 -0.976 56.7-171.5-162.9 151.8 20.9 7.2 40.8 68 67 A L E +c 38 0A 46 -2,-0.3 2,-0.4 -31,-0.2 -29,-0.2 -0.900 13.7 163.6-153.0 118.2 22.8 7.9 37.6 69 68 A E E -c 39 0A 91 -31,-2.6 -29,-2.4 -2,-0.3 2,-0.4 -0.979 17.9-159.1-142.6 126.9 22.1 6.6 34.2 70 69 A A E +c 40 0A 24 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.822 23.7 157.5-103.0 143.2 23.3 7.7 30.7 71 70 A T E -c 41 0A 15 -31,-2.3 -29,-1.9 -2,-0.4 -2,-0.0 -0.955 43.8-143.5-154.9 167.9 21.4 6.9 27.6 72 71 A D S S+ 0 0 91 -2,-0.3 -28,-0.1 -31,-0.2 -31,-0.1 0.167 80.3 92.4-120.2 11.2 20.9 8.0 24.0 73 72 A D >> - 0 0 68 1,-0.1 4,-2.4 -30,-0.1 3,-1.6 -0.936 63.3-155.6-111.5 115.6 17.2 7.1 24.1 74 73 A P H 3> S+ 0 0 13 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.846 95.8 59.2 -56.2 -36.7 14.7 9.9 25.1 75 74 A K H 34 S+ 0 0 90 1,-0.2 4,-0.0 2,-0.2 37,-0.0 0.704 110.4 43.5 -67.9 -18.5 12.2 7.3 26.2 76 75 A V H X4 S+ 0 0 45 -3,-1.6 3,-1.0 2,-0.1 -1,-0.2 0.885 114.1 48.7 -88.0 -49.4 14.8 6.0 28.7 77 76 A A H 3< S+ 0 0 0 -4,-2.4 -2,-0.2 1,-0.2 -38,-0.1 0.865 115.6 42.8 -58.5 -41.7 16.0 9.4 29.9 78 77 A F T >< S+ 0 0 0 -4,-2.8 3,-2.4 -5,-0.2 -1,-0.2 0.442 80.1 136.4 -87.6 0.2 12.5 10.8 30.5 79 78 A K T < S- 0 0 105 -3,-1.0 41,-0.3 1,-0.3 42,-0.1 -0.280 90.5 -20.0 -52.8 115.4 11.2 7.6 32.1 80 79 A D T 3 S+ 0 0 60 39,-3.1 -74,-0.4 1,-0.2 -1,-0.3 0.722 94.1 175.7 54.7 24.8 9.2 8.6 35.2 81 80 A A < - 0 0 0 -3,-2.4 40,-1.8 1,-0.2 -74,-0.2 -0.341 27.0-170.3 -64.0 137.2 11.0 12.0 35.1 82 81 A D S S+ 0 0 33 -76,-3.1 43,-2.3 1,-0.3 2,-0.3 0.714 80.7 23.7 -95.1 -30.2 9.8 14.5 37.7 83 82 A Y E -bd 7 125A 38 -77,-1.9 -75,-2.9 41,-0.2 2,-0.4 -0.985 66.5-164.6-136.2 145.5 11.9 17.3 36.1 84 83 A A E -bd 8 126A 0 41,-2.6 43,-2.9 -2,-0.3 2,-0.8 -0.958 1.9-168.9-136.6 115.5 13.1 17.6 32.5 85 84 A L E -bd 9 127A 0 -77,-3.0 -75,-2.3 -2,-0.4 2,-1.3 -0.899 9.9-160.4-104.8 103.1 15.8 20.1 31.6 86 85 A L E + d 0 128A 0 41,-2.6 43,-2.5 -2,-0.8 44,-1.8 -0.688 33.6 145.7 -88.0 90.5 16.0 20.2 27.8 87 86 A V + 0 0 16 -2,-1.3 2,-0.3 42,-0.2 -1,-0.2 0.810 42.5 89.6 -95.0 -36.0 19.4 21.7 27.1 88 87 A G + 0 0 20 -3,-0.3 2,-0.2 -47,-0.1 42,-0.1 -0.461 52.3 151.5 -68.9 127.7 20.3 19.9 23.9 89 88 A A - 0 0 34 -2,-0.3 -2,-0.0 -78,-0.1 42,-0.0 -0.729 51.2 -47.6-139.0-171.4 19.2 21.7 20.7 90 89 A A - 0 0 15 41,-0.4 2,-0.6 -2,-0.2 41,-0.1 -0.458 53.8-126.5 -69.5 129.9 20.3 22.0 17.1 91 90 A P - 0 0 94 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 -0.668 18.0-143.9 -79.9 114.9 24.0 22.7 16.6 92 91 A R + 0 0 211 -2,-0.6 2,-0.1 3,-0.0 3,-0.1 -0.697 38.7 149.9 -84.0 104.2 24.5 25.8 14.4 93 92 A K - 0 0 155 -2,-1.0 2,-0.3 1,-0.2 -1,-0.0 -0.082 51.0 -49.3-110.0-150.5 27.5 25.2 12.2 94 93 A A S S+ 0 0 88 1,-0.1 2,-1.6 -2,-0.1 -1,-0.2 -0.661 116.9 8.9 -90.8 146.2 28.5 26.4 8.7 95 94 A G S S+ 0 0 67 -2,-0.3 -1,-0.1 1,-0.2 2,-0.1 -0.406 93.5 112.3 86.9 -61.5 26.1 26.1 5.8 96 95 A M - 0 0 43 -2,-1.6 -1,-0.2 4,-0.1 2,-0.1 -0.258 54.9-166.6 -49.8 114.3 23.1 25.1 7.9 97 96 A E > - 0 0 154 -3,-0.1 4,-3.3 -2,-0.1 5,-0.3 -0.264 33.6 -76.1 -98.6-174.3 20.8 28.1 7.6 98 97 A R H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 3,-0.4 0.943 128.2 38.8 -43.2 -79.0 17.7 29.4 9.3 99 98 A R H > S+ 0 0 154 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.770 117.8 53.8 -47.3 -31.6 15.0 27.0 7.8 100 99 A D H > S+ 0 0 83 2,-0.2 4,-1.8 1,-0.2 3,-0.4 0.938 108.3 46.3 -71.2 -48.0 17.6 24.2 8.1 101 100 A L H X S+ 0 0 32 -4,-3.3 4,-2.2 -3,-0.4 -2,-0.2 0.815 109.2 57.8 -63.3 -30.5 18.2 24.7 11.8 102 101 A L H X S+ 0 0 17 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.851 103.4 53.1 -68.8 -34.7 14.5 25.0 12.3 103 102 A Q H X S+ 0 0 92 -4,-1.2 4,-2.2 -3,-0.4 -2,-0.2 0.950 110.8 44.3 -65.5 -52.1 14.0 21.5 10.8 104 103 A V H X S+ 0 0 37 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.941 115.4 47.8 -60.1 -47.7 16.5 19.8 13.1 105 104 A N H X S+ 0 0 2 -4,-2.2 4,-2.4 1,-0.2 5,-0.3 0.881 109.5 56.2 -60.3 -36.9 15.2 21.6 16.2 106 105 A G H X S+ 0 0 0 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.911 109.0 44.5 -61.5 -43.1 11.7 20.6 15.0 107 106 A K H X S+ 0 0 120 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.898 112.6 54.2 -68.1 -39.6 12.7 17.0 15.0 108 107 A I H X S+ 0 0 47 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.983 115.5 34.5 -57.0 -64.0 14.4 17.3 18.4 109 108 A F H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.675 114.1 57.1 -71.2 -18.3 11.5 18.8 20.3 110 109 A T H X S+ 0 0 19 -4,-1.4 4,-1.9 -5,-0.3 -1,-0.2 0.918 113.5 41.6 -75.7 -41.8 8.8 16.9 18.5 111 110 A E H X S+ 0 0 82 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.906 117.3 46.7 -69.3 -42.4 10.4 13.7 19.5 112 111 A Q H X S+ 0 0 16 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.872 111.1 51.8 -69.9 -35.5 11.3 14.8 23.1 113 112 A G H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.926 111.9 47.3 -65.1 -42.7 7.8 16.2 23.6 114 113 A R H X S+ 0 0 125 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.890 111.1 50.9 -64.5 -40.5 6.3 12.9 22.5 115 114 A A H X>S+ 0 0 1 -4,-2.2 4,-3.0 2,-0.2 5,-0.6 0.933 109.7 50.6 -63.6 -44.5 8.7 10.9 24.7 116 115 A L H X5S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.934 110.1 48.8 -58.3 -48.7 7.8 13.0 27.7 117 116 A A H <5S+ 0 0 23 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.829 117.3 43.9 -62.4 -30.6 4.1 12.5 27.2 118 117 A E H <5S+ 0 0 113 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.891 131.5 10.0 -83.8 -40.4 4.7 8.8 26.9 119 118 A V H <5S+ 0 0 23 -4,-3.0 -39,-3.1 -5,-0.1 -3,-0.2 0.658 101.1 87.7-118.0 -18.9 7.1 8.0 29.7 120 119 A A S < - 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