==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-AUG-11 3TL2 . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR B.J.BLUS,M.CHRUSZCZ,K.L.TKACZUK,T.OSINSKI,M.CYMBOROWSKI,M.KU . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 9.9 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 20 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 115 36.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.3 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 0 0 0 1 0 0 3 0 0 1 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 1 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 . 2 3 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 0 0 0 1 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 0 238 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -53.3 5.8 -2.8 -7.5 2 2 A T - 0 0 133 1,-0.1 2,-0.4 0, 0.0 0, 0.0 -0.426 360.0-121.9 -60.0 134.5 9.0 -1.3 -9.1 3 3 A I - 0 0 166 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.668 42.7-167.6 -74.6 126.7 11.8 -1.6 -6.5 4 4 A K - 0 0 160 -2,-0.4 2,-0.0 1,-0.0 -1,-0.0 -0.907 20.2-103.9-126.3 155.7 12.9 2.0 -6.0 5 5 A R - 0 0 110 -2,-0.3 25,-0.1 1,-0.1 24,-0.1 -0.271 40.4-102.9 -65.8 155.6 15.7 3.8 -4.4 6 6 A K - 0 0 89 23,-0.3 25,-2.9 70,-0.1 2,-0.4 -0.357 36.1-138.3 -67.6 161.8 15.4 5.6 -1.2 7 7 A K E -a 31 0A 52 23,-0.2 70,-2.2 68,-0.2 71,-1.3 -0.993 19.8-177.7-131.4 127.6 15.1 9.4 -1.4 8 8 A V E -ab 32 78A 0 23,-2.5 25,-2.3 -2,-0.4 2,-0.5 -0.990 10.5-157.9-122.1 132.6 16.7 11.9 0.8 9 9 A S E -ab 33 79A 0 69,-1.8 71,-2.8 -2,-0.4 2,-0.5 -0.910 6.2-157.2-102.8 137.1 16.3 15.7 0.7 10 10 A V E -ab 34 80A 0 23,-2.9 25,-3.0 -2,-0.5 2,-0.6 -0.963 10.1-148.8-115.5 117.3 19.0 17.9 2.1 11 11 A I E +ab 35 81A 3 69,-3.2 71,-3.1 -2,-0.5 72,-0.5 -0.831 67.8 33.5 -94.2 120.4 17.8 21.3 3.1 12 12 A G - 0 0 3 23,-3.2 24,-0.2 -2,-0.6 23,-0.1 0.419 63.4-143.9 101.9 120.9 20.5 24.1 2.7 13 13 A A + 0 0 1 4,-0.2 23,-0.1 21,-0.1 -1,-0.1 0.119 59.6 117.7-107.2 22.3 23.2 24.0 0.1 14 14 A G S > S- 0 0 38 68,-0.1 4,-3.1 4,-0.1 5,-0.4 -0.039 88.9 -73.9 -69.9-173.4 26.0 25.5 2.1 15 15 A F H > S+ 0 0 145 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.853 132.1 46.2 -61.5 -36.9 29.1 23.4 2.8 16 16 A T H > S+ 0 0 21 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.941 117.0 44.8 -71.3 -42.4 27.6 21.0 5.3 17 17 A G H > S+ 0 0 1 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.933 115.7 46.1 -63.4 -45.9 24.4 20.4 3.2 18 18 A A H X S+ 0 0 15 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.928 113.3 50.2 -62.8 -42.3 26.4 20.0 -0.0 19 19 A T H X S+ 0 0 21 -4,-2.0 4,-2.6 -5,-0.4 5,-0.2 0.928 109.4 50.7 -65.7 -38.6 28.9 17.7 1.6 20 20 A T H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.926 109.6 51.5 -62.7 -45.3 26.1 15.6 3.1 21 21 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.930 111.4 47.1 -57.1 -46.7 24.4 15.2 -0.3 22 22 A F H X S+ 0 0 52 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.926 112.2 48.7 -62.7 -49.4 27.7 14.1 -1.9 23 23 A L H X S+ 0 0 38 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.873 111.4 50.1 -60.4 -38.9 28.5 11.6 0.8 24 24 A L H <>S+ 0 0 0 -4,-2.5 5,-2.1 -5,-0.2 6,-0.4 0.946 114.4 44.5 -63.7 -45.3 25.0 10.1 0.7 25 25 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.9 -5,-0.2 -2,-0.2 0.916 108.9 56.9 -63.4 -41.3 25.2 9.8 -3.1 26 26 A Q H 3<5S+ 0 0 71 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.885 107.2 47.9 -61.2 -36.0 28.7 8.4 -2.9 27 27 A K T 3<5S- 0 0 106 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.388 109.5-123.6 -83.0 1.2 27.5 5.6 -0.7 28 28 A E T < 5 + 0 0 108 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.870 67.9 137.7 54.1 41.5 24.6 4.8 -3.1 29 29 A L < - 0 0 15 -5,-2.1 -23,-0.3 1,-0.3 2,-0.3 0.779 67.0 -28.7 -83.8 -26.9 22.2 5.3 -0.1 30 30 A A - 0 0 4 -6,-0.4 2,-0.4 -25,-0.1 -1,-0.3 -0.977 66.2 -83.8-170.7 165.1 19.6 7.2 -2.0 31 31 A D E -a 7 0A 35 -25,-2.9 -23,-2.5 -2,-0.3 2,-0.4 -0.766 55.1-137.9 -81.7 145.0 18.7 9.6 -4.7 32 32 A V E -ac 8 64A 2 31,-2.6 33,-2.0 -2,-0.4 2,-0.5 -0.902 21.4-166.8-118.1 137.4 19.4 13.1 -3.4 33 33 A V E -ac 9 65A 8 -25,-2.3 -23,-2.9 -2,-0.4 2,-0.6 -0.981 12.6-159.4-118.0 114.6 17.5 16.3 -3.6 34 34 A L E -ac 10 66A 0 31,-2.9 33,-2.1 -2,-0.5 2,-0.4 -0.876 17.4-165.8-100.2 119.2 19.6 19.4 -2.6 35 35 A V E +ac 11 67A 0 -25,-3.0 -23,-3.2 -2,-0.6 2,-0.3 -0.857 20.5 145.4-116.0 139.9 17.3 22.3 -1.7 36 36 A D - 0 0 37 31,-1.9 5,-0.1 -2,-0.4 -25,-0.0 -0.897 52.4 -58.5-154.5-176.9 17.8 26.0 -1.1 37 37 A I > - 0 0 84 -2,-0.3 3,-2.2 1,-0.1 7,-0.2 -0.283 49.3-110.0 -70.6 158.1 15.9 29.3 -1.7 38 38 A P G > S+ 0 0 86 0, 0.0 3,-1.6 0, 0.0 4,-0.3 0.832 116.4 62.1 -54.1 -35.4 14.8 30.4 -5.2 39 39 A Q G 3 S+ 0 0 154 1,-0.3 3,-0.1 2,-0.1 -2,-0.0 0.636 108.8 42.5 -67.5 -15.6 17.3 33.2 -5.2 40 40 A L G <> S+ 0 0 73 -3,-2.2 4,-2.3 1,-0.1 -1,-0.3 0.111 77.7 118.2-116.5 21.0 20.1 30.5 -5.0 41 41 A E H <> S+ 0 0 71 -3,-1.6 4,-2.8 1,-0.2 5,-0.2 0.893 74.1 49.7 -56.2 -45.1 18.6 28.0 -7.5 42 42 A N H > S+ 0 0 127 -4,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.976 111.4 46.2 -69.1 -46.3 21.5 28.2 -10.0 43 43 A P H > S+ 0 0 64 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.910 112.5 52.6 -58.7 -37.7 24.3 27.7 -7.4 44 44 A T H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.940 111.4 47.0 -61.1 -44.6 22.3 24.8 -5.9 45 45 A K H X S+ 0 0 90 -4,-2.8 4,-2.7 -5,-0.2 -1,-0.2 0.876 110.1 53.6 -63.4 -34.9 22.0 23.3 -9.3 46 46 A G H X S+ 0 0 41 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.925 108.6 48.0 -68.0 -40.0 25.7 23.8 -10.0 47 47 A K H X S+ 0 0 76 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.948 113.8 47.4 -62.8 -46.8 26.7 22.1 -6.8 48 48 A A H X S+ 0 0 2 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.907 111.2 50.7 -65.9 -38.2 24.5 19.1 -7.5 49 49 A L H X S+ 0 0 89 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.878 108.6 51.4 -65.4 -40.8 25.7 18.9 -11.1 50 50 A D H X S+ 0 0 109 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.953 111.8 47.8 -62.7 -45.0 29.3 18.9 -10.1 51 51 A M H >X S+ 0 0 18 -4,-2.4 3,-0.9 1,-0.2 4,-0.7 0.919 111.4 50.4 -58.2 -46.8 28.6 16.1 -7.6 52 52 A L H >< S+ 0 0 57 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.902 105.0 57.0 -59.9 -38.3 26.7 14.2 -10.3 53 53 A E H 3< S+ 0 0 120 -4,-2.3 4,-0.3 1,-0.3 -1,-0.2 0.678 101.1 58.4 -70.2 -17.1 29.6 14.5 -12.7 54 54 A A H XX S+ 0 0 27 -3,-0.9 4,-1.4 -4,-0.9 3,-1.0 0.682 87.0 82.9 -75.4 -22.6 31.9 12.8 -10.1 55 55 A S H S+ 0 0 17 -3,-1.2 4,-1.3 -4,-0.7 5,-1.1 0.799 84.5 51.1 -63.3 -34.7 29.7 9.8 -10.1 56 56 A P H 345S+ 0 0 102 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.788 108.3 54.6 -71.4 -23.9 31.0 8.0 -13.2 57 57 A V H <45S+ 0 0 128 -3,-1.0 -2,-0.2 -4,-0.3 -3,-0.1 0.981 119.8 29.5 -68.0 -52.1 34.6 8.3 -11.9 58 58 A Q H <5S- 0 0 119 -4,-1.4 -1,-0.2 2,-0.1 -3,-0.1 0.487 111.4-125.0 -84.3 -18.3 33.9 6.7 -8.5 59 59 A G T <5 + 0 0 48 -4,-1.3 2,-0.4 -5,-0.3 -4,-0.1 0.545 52.9 153.2 83.8 18.6 31.2 4.6 -10.1 60 60 A F < - 0 0 7 -5,-1.1 2,-1.0 -6,-0.2 -1,-0.2 -0.611 39.2-141.0 -86.8 137.9 28.2 5.4 -7.9 61 61 A D + 0 0 111 -2,-0.4 2,-0.3 -35,-0.1 -1,-0.1 -0.776 47.9 129.3 -99.5 101.0 24.7 5.2 -9.2 62 62 A A - 0 0 6 -2,-1.0 2,-0.4 -10,-0.1 -31,-0.2 -0.996 50.6-135.1-147.0 142.1 22.7 8.2 -7.7 63 63 A N - 0 0 95 -2,-0.3 -31,-2.6 2,-0.0 2,-0.4 -0.813 26.4-175.9 -87.0 142.0 20.5 10.9 -9.1 64 64 A I E +c 32 0A 7 -2,-0.4 2,-0.3 -33,-0.2 -31,-0.2 -0.950 4.9 175.2-140.1 117.9 21.4 14.3 -7.5 65 65 A I E -c 33 0A 73 -33,-2.0 -31,-2.9 -2,-0.4 2,-0.3 -0.902 21.8-140.5-123.1 156.3 19.3 17.3 -8.3 66 66 A G E +c 34 0A 3 -2,-0.3 2,-0.3 -33,-0.2 -31,-0.2 -0.883 33.3 159.2-111.3 145.9 19.3 20.9 -7.1 67 67 A T E -c 35 0A 5 -33,-2.1 -31,-1.9 -2,-0.3 -27,-0.0 -0.991 47.0-159.1-155.3 163.5 16.1 22.7 -6.5 68 68 A S S S+ 0 0 23 -2,-0.3 2,-0.7 -33,-0.2 -33,-0.1 0.206 77.0 93.1-121.7 9.9 14.1 25.5 -4.9 69 69 A D > - 0 0 89 1,-0.1 3,-2.2 -32,-0.1 4,-0.2 -0.890 62.6-155.7-111.6 110.3 10.8 23.8 -5.3 70 70 A Y G > S+ 0 0 27 -2,-0.7 3,-1.7 1,-0.3 4,-0.2 0.681 88.6 78.3 -59.4 -18.6 9.7 21.7 -2.4 71 71 A A G > S+ 0 0 44 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.867 86.5 61.5 -51.9 -34.1 7.5 19.6 -4.8 72 72 A D G < S+ 0 0 63 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.649 96.1 59.7 -71.4 -12.8 10.8 17.9 -5.7 73 73 A T G X S+ 0 0 2 -3,-1.7 3,-1.0 -4,-0.2 -1,-0.3 0.419 76.7 141.2 -89.9 -1.0 11.2 16.7 -2.1 74 74 A A T < + 0 0 24 -3,-1.5 41,-0.3 1,-0.2 40,-0.1 -0.095 69.6 4.2 -53.9 134.3 7.9 14.7 -2.2 75 75 A D T 3 S+ 0 0 113 39,-1.9 2,-0.2 1,-0.2 -1,-0.2 0.825 83.0 173.3 63.7 38.3 7.9 11.3 -0.5 76 76 A S < - 0 0 4 -3,-1.0 -1,-0.2 35,-0.2 -68,-0.2 -0.553 29.3-151.3 -73.9 135.9 11.4 11.7 1.0 77 77 A D S S+ 0 0 69 -70,-2.2 42,-1.5 1,-0.3 2,-0.3 0.862 84.9 14.1 -70.8 -44.6 12.3 8.9 3.4 78 78 A V E -bd 8 119A 0 -71,-1.3 -69,-1.8 40,-0.2 2,-0.4 -0.991 65.4-162.6-130.5 143.0 14.7 11.2 5.3 79 79 A V E -bd 9 120A 1 40,-2.2 42,-2.6 -2,-0.3 2,-0.6 -0.998 9.7-158.1-124.4 122.3 15.0 15.0 5.2 80 80 A V E -bd 10 121A 0 -71,-2.8 -69,-3.2 -2,-0.4 2,-0.7 -0.901 7.1-150.4-104.5 122.6 18.2 16.4 6.6 81 81 A I E +bd 11 122A 0 40,-2.7 42,-2.9 -2,-0.6 43,-1.0 -0.861 35.0 149.4-100.8 113.5 18.0 20.1 7.7 82 82 A T + 0 0 19 -71,-3.1 -70,-0.2 -2,-0.7 -65,-0.2 0.324 36.4 120.8-118.1 3.3 21.2 22.0 7.4 83 83 A A + 0 0 15 -72,-0.5 2,-0.1 41,-0.1 41,-0.1 -0.094 43.6 54.8 -69.8 163.9 19.7 25.5 6.7 84 84 A G S S- 0 0 38 40,-0.1 2,-0.2 19,-0.1 16,-0.0 -0.314 91.3 -40.9 104.8 175.1 20.3 28.5 8.9 85 85 A I - 0 0 81 11,-0.2 40,-0.4 40,-0.1 2,-0.2 -0.505 61.6-116.1 -78.7 133.6 23.1 30.5 10.4 86 86 A A - 0 0 39 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.509 29.8-106.1 -69.2 143.8 26.1 28.6 11.7 87 87 A R - 0 0 81 -2,-0.2 -1,-0.1 9,-0.0 5,-0.0 -0.416 42.5-179.0 -62.5 142.3 27.0 28.7 15.3 88 88 A K > - 0 0 70 -2,-0.1 3,-1.7 3,-0.1 131,-0.1 -0.980 36.8 -88.7-140.4 152.1 30.1 30.8 16.2 89 89 A P T 3 S+ 0 0 91 0, 0.0 3,-0.1 0, 0.0 0, 0.0 -0.315 115.6 25.2 -51.0 137.0 32.0 31.7 19.4 90 90 A G T 3 S+ 0 0 89 1,-0.3 2,-0.5 0, 0.0 0, 0.0 0.280 92.3 114.6 87.2 -15.9 30.5 34.8 21.0 91 91 A M < - 0 0 82 -3,-1.7 -1,-0.3 4,-0.0 2,-0.2 -0.793 66.8-132.6 -77.5 128.0 27.1 34.3 19.4 92 92 A S > - 0 0 54 -2,-0.5 4,-2.1 1,-0.1 3,-0.5 -0.594 10.5-124.3 -81.3 150.1 24.6 33.6 22.2 93 93 A R H > S+ 0 0 73 1,-0.2 4,-2.7 -2,-0.2 5,-0.2 0.862 110.6 58.8 -57.5 -35.0 22.2 30.6 21.9 94 94 A D H > S+ 0 0 71 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.888 107.2 43.2 -66.6 -40.6 19.4 33.0 22.4 95 95 A D H > S+ 0 0 112 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.918 115.4 49.7 -68.1 -40.2 20.2 35.2 19.5 96 96 A L H X S+ 0 0 11 -4,-2.1 4,-3.1 1,-0.2 5,-0.3 0.883 108.8 51.8 -67.7 -41.9 20.9 32.2 17.2 97 97 A V H X S+ 0 0 0 -4,-2.7 4,-2.6 -5,-0.2 5,-0.3 0.896 108.2 51.2 -64.9 -35.0 17.7 30.5 18.1 98 98 A A H X S+ 0 0 46 -4,-1.3 4,-1.4 -5,-0.2 -2,-0.2 0.955 115.7 42.8 -65.2 -46.0 15.6 33.6 17.3 99 99 A T H X S+ 0 0 69 -4,-2.0 4,-1.4 1,-0.2 -2,-0.2 0.939 119.5 40.6 -59.4 -58.9 17.2 33.9 13.9 100 100 A N H X S+ 0 0 0 -4,-3.1 4,-2.1 1,-0.2 -2,-0.2 0.816 111.4 54.7 -69.2 -33.9 17.2 30.2 13.0 101 101 A S H X S+ 0 0 9 -4,-2.6 4,-1.2 -5,-0.3 -1,-0.2 0.875 106.5 52.7 -71.4 -29.2 13.7 29.5 14.3 102 102 A K H X S+ 0 0 176 -4,-1.4 4,-0.5 -5,-0.3 3,-0.3 0.918 111.4 46.8 -68.3 -39.7 12.2 32.3 12.2 103 103 A I H X S+ 0 0 71 -4,-1.4 4,-0.8 1,-0.2 3,-0.4 0.923 111.4 52.9 -64.7 -40.8 13.8 30.9 9.1 104 104 A M H X S+ 0 0 1 -4,-2.1 4,-3.0 1,-0.2 5,-0.3 0.647 85.0 79.1 -76.9 -22.6 12.7 27.3 9.8 105 105 A K H X S+ 0 0 56 -4,-1.2 4,-2.1 -3,-0.3 -1,-0.2 0.950 101.2 39.3 -50.9 -53.4 9.0 27.7 10.3 106 106 A S H X S+ 0 0 59 -4,-0.5 4,-2.3 -3,-0.4 -1,-0.2 0.871 114.9 56.2 -71.4 -34.3 8.1 27.8 6.6 107 107 A I H X S+ 0 0 20 -4,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.954 107.7 46.0 -61.0 -48.7 10.8 25.2 5.9 108 108 A T H X S+ 0 0 2 -4,-3.0 4,-2.5 1,-0.2 5,-0.2 0.910 111.6 52.2 -62.7 -42.2 9.3 22.6 8.3 109 109 A R H X S+ 0 0 123 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.920 111.4 47.2 -59.6 -44.6 5.8 23.2 7.0 110 110 A D H X S+ 0 0 43 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.878 112.4 50.0 -64.8 -39.5 7.0 22.7 3.4 111 111 A I H X S+ 0 0 1 -4,-2.7 4,-2.3 -5,-0.2 3,-0.4 0.958 113.6 44.4 -59.6 -50.5 8.9 19.5 4.3 112 112 A A H < S+ 0 0 17 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.838 109.1 56.7 -71.2 -35.4 5.9 18.0 6.2 113 113 A K H < S+ 0 0 140 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.858 116.6 34.6 -61.5 -36.9 3.4 18.9 3.5 114 114 A H H < S+ 0 0 53 -4,-1.3 -39,-1.9 -3,-0.4 -2,-0.2 0.760 130.5 29.2 -94.6 -25.4 5.4 17.0 0.8 115 115 A S >< + 0 0 1 -4,-2.3 3,-1.9 -41,-0.3 -1,-0.2 -0.644 63.7 170.2-133.7 72.9 6.7 14.1 2.8 116 116 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.734 82.6 45.7 -57.0 -20.4 4.2 13.4 5.7 117 117 A N T 3 S+ 0 0 127 -41,-0.1 -5,-0.1 -3,-0.1 23,-0.0 0.225 87.0 123.9-111.4 15.0 6.0 10.2 6.5 118 118 A A < - 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0 0 84 0, 0.0 4,-2.2 0, 0.0 3,-0.4 -0.216 34.9-106.3 -63.9 154.2 46.5 10.6 33.0 204 204 A K H > S+ 0 0 141 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.868 115.2 48.8 -49.2 -50.5 43.7 12.7 34.4 205 205 A E H > S+ 0 0 127 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.871 112.2 48.8 -65.2 -38.4 44.9 16.2 33.3 206 206 A R H > S+ 0 0 109 -3,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.919 112.4 48.4 -65.1 -43.6 45.5 15.1 29.7 207 207 A L H X S+ 0 0 8 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.912 110.8 51.3 -63.7 -39.0 42.1 13.5 29.5 208 208 A E H X S+ 0 0 101 -4,-2.7 4,-2.6 -5,-0.2 -1,-0.2 0.899 108.4 52.2 -61.7 -42.4 40.6 16.7 31.0 209 209 A A H X S+ 0 0 40 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.890 109.7 48.6 -63.2 -38.3 42.4 18.7 28.3 210 210 A I H X S+ 0 0 4 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.885 110.2 51.1 -68.8 -39.0 41.0 16.4 25.6 211 211 A V H X S+ 0 0 17 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.937 110.8 48.6 -61.6 -45.5 37.4 16.7 27.0 212 212 A E H X S+ 0 0 84 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.897 109.4 53.5 -61.6 -39.0 37.8 20.5 27.0 213 213 A R H < S+ 0 0 112 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.893 108.0 50.3 -62.6 -38.1 39.1 20.4 23.4 214 214 A T H >< S+ 0 0 0 -4,-2.0 3,-1.3 2,-0.2 4,-0.3 0.911 107.9 52.5 -64.5 -43.9 36.0 18.4 22.6 215 215 A R H 3< S+ 0 0 55 -4,-2.3 -34,-0.5 1,-0.3 3,-0.3 0.911 119.1 36.1 -57.8 -40.0 33.7 21.0 24.2 216 216 A K T 3X S+ 0 0 101 -4,-2.0 4,-1.8 1,-0.2 -1,-0.3 0.282 87.1 113.3 -91.8 5.2 35.4 23.8 22.2 217 217 A G H <> S+ 0 0 0 -3,-1.3 4,-1.4 1,-0.2 -1,-0.2 0.798 72.8 47.7 -63.1 -36.4 35.9 21.7 19.0 218 218 A G H > S+ 0 0 14 -4,-0.3 4,-2.4 -3,-0.3 12,-0.3 0.917 113.5 50.1 -66.0 -37.9 33.5 23.5 16.6 219 219 A G H > S+ 0 0 23 -3,-0.3 4,-2.8 1,-0.2 -2,-0.2 0.791 103.5 60.4 -67.6 -33.0 35.0 26.9 17.7 220 220 A E H X S+ 0 0 63 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.947 107.4 44.0 -58.1 -44.5 38.4 25.5 17.1 221 221 A I H X S+ 0 0 53 -4,-1.4 4,-2.6 1,-0.2 5,-0.3 0.942 112.9 52.7 -70.0 -46.9 37.7 24.9 13.4 222 222 A V H X S+ 0 0 22 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.917 110.2 49.3 -52.2 -44.5 35.9 28.3 13.2 223 223 A G H < S+ 0 0 59 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.879 112.4 45.5 -66.4 -37.7 39.1 30.0 14.6 224 224 A L H < S+ 0 0 134 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.906 112.5 51.7 -69.2 -40.1 41.5 28.2 12.3 225 225 A L H < S- 0 0 90 -4,-2.6 2,-1.0 -5,-0.2 -2,-0.2 0.861 84.9-155.2 -71.7 -36.0 39.4 28.9 9.2 226 226 A G S < S+ 0 0 56 -4,-1.9 2,-0.3 -5,-0.3 -1,-0.2 -0.220 80.1 33.4 85.8 -48.5 39.0 32.6 9.8 227 227 A N S S+ 0 0 152 -2,-1.0 2,-0.1 -3,-0.1 -4,-0.0 -0.990 113.0 16.1-136.5 141.7 35.8 32.5 7.7 228 228 A G S S- 0 0 36 -2,-0.3 2,-0.3 -142,-0.0 -2,-0.2 -0.402 72.3-108.3 92.3-172.1 33.3 29.6 7.6 229 229 A S - 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