==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 26-NOV-10 3PQE . COMPND 2 MOLECULE: L-LACTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR Y.ZHANG,R.M.GARAVITO . 1239 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47933.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 926 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 119 9.6 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 84 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 454 36.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 3 1 0 0 0 0 5 8 1 6 0 1 5 0 0 2 4 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 10 6 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 . 8 12 5 3 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 ANTIPARALLEL BRIDGES PER LADDER . 4 8 0 0 0 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 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 2 A N 0 0 85 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 123.3 41.0 -42.1 23.2 2 3 A K + 0 0 114 1,-0.2 631,-2.2 630,-0.1 3,-0.0 0.940 360.0 10.1 -80.0 -54.8 37.1 -41.9 23.4 3 4 A H S S+ 0 0 80 629,-0.2 2,-0.4 1,-0.0 -1,-0.2 0.391 120.4 77.6-100.7 1.4 36.0 -38.7 25.0 4 5 A V - 0 0 41 26,-0.0 2,-0.4 25,-0.0 -1,-0.0 -0.944 64.1-148.6-127.0 127.6 39.5 -37.1 24.9 5 6 A N - 0 0 19 -2,-0.4 26,-2.0 68,-0.0 25,-0.7 -0.758 20.0-170.5 -89.5 137.7 41.6 -35.6 22.1 6 7 A K E -a 31 0A 22 -2,-0.4 68,-2.2 24,-0.2 69,-1.5 -0.989 9.8-166.6-135.2 132.4 45.4 -35.9 22.4 7 8 A V E -ab 32 75A 0 24,-3.0 26,-2.6 -2,-0.4 2,-0.5 -0.953 6.2-158.0-115.4 135.0 48.2 -34.4 20.4 8 9 A A E -ab 33 76A 0 67,-2.8 69,-2.9 -2,-0.4 2,-0.5 -0.957 10.8-160.0-108.0 123.6 51.9 -35.5 20.4 9 10 A L E -ab 34 77A 1 24,-3.1 26,-2.5 -2,-0.5 2,-0.7 -0.902 2.0-160.7-104.7 127.4 54.4 -32.9 19.4 10 11 A I E +ab 35 78A 5 67,-2.9 69,-2.6 -2,-0.5 70,-1.4 -0.905 68.1 29.0-111.0 111.2 57.8 -34.0 18.2 11 12 A G - 0 0 5 24,-2.3 25,-0.2 -2,-0.7 -1,-0.1 0.464 61.7-152.3 108.5 108.2 60.4 -31.2 18.4 12 13 A A + 0 0 1 4,-0.2 33,-0.1 3,-0.1 24,-0.1 -0.259 50.0 124.7-107.9 45.4 60.1 -28.4 20.9 13 14 A G S > S- 0 0 35 -2,-0.1 4,-2.8 4,-0.0 5,-0.3 -0.007 85.3 -68.0 -78.0-162.8 61.9 -25.6 19.1 14 15 A F H > S+ 0 0 111 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.883 136.5 47.1 -59.8 -41.0 60.3 -22.2 18.4 15 16 A V H > S+ 0 0 40 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.985 115.5 43.7 -63.4 -55.6 57.8 -23.6 16.0 16 17 A G H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.904 115.1 47.2 -60.3 -47.1 56.7 -26.5 18.2 17 18 A S H X S+ 0 0 7 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.885 112.7 49.2 -59.9 -42.7 56.5 -24.5 21.5 18 19 A S H X S+ 0 0 3 -4,-1.7 4,-2.8 -5,-0.3 -1,-0.2 0.874 111.1 51.3 -65.0 -38.1 54.5 -21.7 19.8 19 20 A Y H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.943 110.0 48.6 -61.0 -50.8 52.2 -24.4 18.3 20 21 A A H X S+ 0 0 1 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.961 112.1 49.5 -51.6 -51.5 51.8 -25.8 21.8 21 22 A F H X S+ 0 0 3 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.915 110.9 50.3 -58.2 -43.4 51.0 -22.3 23.1 22 23 A A H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.899 108.7 50.7 -60.2 -44.0 48.5 -21.7 20.3 23 24 A L H X>S+ 0 0 1 -4,-2.6 5,-1.9 2,-0.2 4,-1.1 0.926 114.1 45.7 -60.5 -44.5 46.7 -25.0 21.0 24 25 A I H <5S+ 0 0 5 -4,-2.3 3,-0.4 -5,-0.2 34,-0.4 0.927 112.9 49.0 -66.8 -44.3 46.4 -24.1 24.6 25 26 A N H <5S+ 0 0 2 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.817 117.2 41.8 -65.3 -29.2 45.3 -20.6 24.0 26 27 A Q H <5S- 0 0 44 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.524 104.7-124.5 -96.6 -10.1 42.6 -21.7 21.5 27 28 A G T <5 + 0 0 24 -4,-1.1 -3,-0.2 -3,-0.4 -4,-0.1 0.840 60.3 144.1 72.4 34.8 41.3 -24.7 23.5 28 29 A I < + 0 0 3 -5,-1.9 2,-0.3 -6,-0.2 -4,-0.1 0.845 57.2 29.3 -81.0 -34.2 41.9 -27.1 20.6 29 30 A T - 0 0 5 -6,-0.4 -23,-0.1 1,-0.1 3,-0.1 -0.882 56.7-144.5-128.6 157.1 43.0 -30.2 22.3 30 31 A D S S+ 0 0 63 -25,-0.7 31,-2.4 -2,-0.3 2,-0.4 0.834 89.0 24.9 -83.2 -37.3 42.4 -32.0 25.7 31 32 A E E -ac 6 61A 48 -26,-2.0 -24,-3.0 29,-0.2 2,-0.4 -0.985 58.4-174.0-134.1 144.6 46.0 -33.4 26.0 32 33 A L E -ac 7 62A 1 29,-2.5 31,-2.0 -2,-0.4 2,-0.5 -0.999 4.3-167.8-131.8 128.2 49.4 -32.5 24.6 33 34 A V E -ac 8 63A 1 -26,-2.6 -24,-3.1 -2,-0.4 2,-0.5 -0.978 12.3-151.1-112.7 134.3 52.6 -34.5 25.0 34 35 A V E -ac 9 64A 5 29,-3.1 31,-2.5 -2,-0.5 2,-0.5 -0.893 10.8-168.9-107.3 130.5 55.9 -32.9 24.1 35 36 A I E +ac 10 65A 5 -26,-2.5 -24,-2.3 -2,-0.5 2,-0.3 -0.975 24.2 134.4-125.5 121.9 58.7 -35.1 22.9 36 37 A D - 0 0 23 29,-0.5 6,-0.1 -2,-0.5 7,-0.1 -0.837 50.8-136.1-169.4 125.4 62.3 -33.9 22.5 37 38 A V S S+ 0 0 133 -2,-0.3 2,-1.7 1,-0.1 3,-0.2 0.731 91.6 88.3 -59.0 -23.5 65.7 -35.3 23.5 38 39 A N > + 0 0 92 1,-0.2 4,-2.1 2,-0.1 5,-0.2 -0.597 64.2 178.7 -75.1 87.6 66.7 -31.8 24.7 39 40 A K H > + 0 0 95 -2,-1.7 4,-3.2 2,-0.2 5,-0.4 0.875 64.9 49.8 -70.1 -45.7 65.3 -32.5 28.1 40 41 A E H > S+ 0 0 76 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.952 116.2 41.1 -62.7 -51.2 65.9 -29.4 30.1 41 42 A K H > S+ 0 0 83 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.909 118.7 46.6 -62.0 -45.9 64.5 -27.0 27.5 42 43 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.913 114.3 44.7 -69.1 -43.1 61.6 -29.2 26.7 43 44 A M H X S+ 0 0 62 -4,-3.2 4,-3.0 2,-0.2 5,-0.2 0.902 112.8 55.0 -66.1 -38.7 60.6 -29.9 30.3 44 45 A G H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.4 -2,-0.2 0.943 109.1 46.0 -51.7 -52.7 61.1 -26.2 31.0 45 46 A D H X S+ 0 0 9 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.924 112.9 50.7 -59.9 -44.5 58.6 -25.4 28.3 46 47 A V H X S+ 0 0 9 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.918 112.2 45.5 -59.4 -47.1 56.2 -28.0 29.5 47 48 A M H X S+ 0 0 54 -4,-3.0 4,-1.6 2,-0.2 -1,-0.2 0.912 113.7 51.0 -62.7 -40.0 56.4 -26.6 33.1 48 49 A D H X S+ 0 0 0 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.913 110.2 48.4 -62.5 -45.2 56.0 -23.1 31.7 49 50 A L H < S+ 0 0 8 -4,-2.9 3,-0.2 1,-0.2 -1,-0.2 0.831 113.8 47.5 -64.4 -35.6 53.0 -24.0 29.6 50 51 A N H >< S+ 0 0 34 -4,-2.0 3,-1.5 -5,-0.2 4,-0.3 0.754 96.4 74.4 -74.5 -26.5 51.4 -25.7 32.7 51 52 A H H 3< S+ 0 0 7 -4,-1.6 3,-0.3 1,-0.3 -1,-0.2 0.883 108.1 30.6 -52.7 -42.5 52.2 -22.7 34.9 52 53 A G T >< S+ 0 0 2 -4,-0.9 3,-1.5 -3,-0.2 4,-0.3 0.116 82.3 116.7-106.5 21.7 49.4 -20.7 33.3 53 54 A K G X + 0 0 32 -3,-1.5 3,-1.9 1,-0.3 -1,-0.2 0.820 65.2 69.4 -63.2 -31.5 47.0 -23.5 32.4 54 55 A A G 3 S+ 0 0 25 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.1 0.794 96.6 54.2 -57.2 -28.8 44.3 -22.1 34.8 55 56 A F G < S+ 0 0 24 -3,-1.5 -1,-0.3 1112,-0.1 -2,-0.2 0.571 84.6 104.7 -83.3 -10.4 43.8 -19.1 32.5 56 57 A A S < S- 0 0 12 -3,-1.9 -31,-0.1 -4,-0.3 -30,-0.1 -0.425 80.3-120.6 -73.1 150.0 43.2 -21.2 29.4 57 58 A P S S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -32,-0.1 0.787 96.4 27.9 -62.7 -29.0 39.5 -21.4 28.1 58 59 A Q S S- 0 0 111 -34,-0.4 2,-0.2 -29,-0.1 -31,-0.1 -0.944 97.3 -92.3-131.9 154.2 39.5 -25.2 28.5 59 60 A P - 0 0 93 0, 0.0 2,-0.4 0, 0.0 -5,-0.1 -0.455 45.0-172.4 -63.7 127.7 41.4 -27.7 30.8 60 61 A V - 0 0 5 -2,-0.2 2,-0.7 -7,-0.1 -29,-0.2 -0.944 15.8-151.3-132.4 116.5 44.6 -28.8 29.0 61 62 A K E -c 31 0A 121 -31,-2.4 -29,-2.5 -2,-0.4 2,-0.4 -0.727 19.5-174.2 -86.9 113.4 46.9 -31.5 30.3 62 63 A T E +c 32 0A 7 -2,-0.7 2,-0.3 -31,-0.2 -29,-0.2 -0.914 9.1 164.7-112.0 134.5 50.4 -30.9 29.1 63 64 A S E -c 33 0A 46 -31,-2.0 -29,-3.1 -2,-0.4 2,-0.5 -0.945 35.8-119.4-145.2 162.7 53.3 -33.4 29.7 64 65 A Y E +c 34 0A 69 -2,-0.3 2,-0.2 -31,-0.2 -29,-0.2 -0.903 50.9 133.5-102.3 130.9 56.8 -34.3 28.7 65 66 A G E -c 35 0A 11 -31,-2.5 -29,-0.5 -2,-0.5 2,-0.2 -0.785 41.0-116.6-154.0-165.7 57.3 -37.8 27.2 66 67 A T > - 0 0 67 -2,-0.2 3,-1.9 -31,-0.2 4,-0.2 -0.648 55.3 -61.4-135.5-165.3 58.8 -39.9 24.5 67 68 A Y G > S+ 0 0 53 1,-0.3 3,-2.8 -2,-0.2 4,-0.2 0.844 124.2 63.9 -53.9 -37.9 57.7 -42.1 21.6 68 69 A E G > S+ 0 0 145 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.803 94.3 64.3 -57.4 -26.1 55.8 -44.6 23.8 69 70 A D G < S+ 0 0 54 -3,-1.9 -1,-0.3 1,-0.3 3,-0.3 0.452 86.1 72.5 -81.6 1.8 53.5 -41.8 24.8 70 71 A C G X + 0 0 0 -3,-2.8 3,-1.9 1,-0.2 44,-0.3 0.525 67.0 100.3 -83.6 -7.9 52.3 -41.5 21.2 71 72 A K T < S+ 0 0 142 -3,-1.3 43,-0.4 1,-0.3 -1,-0.2 0.868 94.0 26.4 -49.3 -47.1 50.3 -44.8 21.6 72 73 A D T 3 S+ 0 0 60 -3,-0.3 -1,-0.3 41,-0.1 2,-0.2 0.167 91.7 128.9-106.9 18.1 46.9 -43.1 22.1 73 74 A A < - 0 0 6 -3,-1.9 41,-0.5 1,-0.2 -66,-0.2 -0.514 46.9-157.2 -70.9 138.7 47.6 -39.8 20.3 74 75 A D S S+ 0 0 35 -68,-2.2 42,-2.5 1,-0.3 2,-0.4 0.812 83.4 22.6 -77.9 -34.7 45.1 -38.7 17.7 75 76 A I E -bd 7 116A 0 -69,-1.5 -67,-2.8 40,-0.2 2,-0.5 -0.995 59.9-161.5-137.5 137.3 47.7 -36.6 16.0 76 77 A V E -bd 8 117A 0 40,-2.3 42,-2.9 -2,-0.4 2,-0.5 -0.992 16.5-164.8-113.4 120.6 51.5 -36.7 15.9 77 78 A C E -bd 9 118A 0 -69,-2.9 -67,-2.9 -2,-0.5 2,-0.6 -0.919 4.7-155.4-108.7 125.6 52.8 -33.3 14.7 78 79 A I E +bd 10 119A 0 40,-2.7 42,-2.7 -2,-0.5 43,-1.1 -0.901 33.1 150.4-112.1 116.5 56.5 -33.3 13.6 79 80 A C + 0 0 24 -69,-2.6 -68,-0.2 -2,-0.6 43,-0.1 0.351 44.6 112.4-115.3 -3.6 58.4 -30.0 13.8 80 81 A A + 0 0 23 -70,-1.4 2,-0.2 41,-0.1 41,-0.1 -0.312 39.0 84.1 -71.4 154.7 61.8 -31.6 14.4 81 82 A G S S- 0 0 30 40,-0.1 2,-0.2 19,-0.1 16,-0.1 -0.751 75.0 -65.6 144.3 173.5 64.7 -31.6 11.9 82 83 A A - 0 0 35 -2,-0.2 2,-0.3 11,-0.2 40,-0.1 -0.538 44.4-128.3 -83.3 159.9 67.6 -29.5 10.7 83 84 A N - 0 0 122 -2,-0.2 2,-0.1 38,-0.1 -2,-0.0 -0.865 37.1 -87.7-107.7 148.0 67.1 -26.2 9.0 84 85 A Q - 0 0 97 -2,-0.3 6,-0.1 1,-0.1 3,-0.1 -0.300 43.9-144.5 -59.9 121.2 68.7 -25.3 5.6 85 86 A K > - 0 0 114 4,-0.2 3,-2.2 1,-0.1 8,-0.1 -0.613 32.5 -86.6 -84.9 150.0 72.2 -23.8 6.2 86 87 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.254 116.0 16.5 -57.4 135.3 73.5 -21.1 3.9 87 88 A G T 3 S+ 0 0 85 1,-0.3 2,-0.3 -3,-0.1 -3,-0.0 0.211 99.6 116.9 86.7 -16.6 75.2 -22.5 0.9 88 89 A E < - 0 0 19 -3,-2.2 -1,-0.3 1,-0.1 2,-0.1 -0.623 62.4-131.7 -82.4 141.7 73.6 -25.9 1.5 89 90 A T > - 0 0 72 -2,-0.3 4,-1.9 -3,-0.1 -4,-0.2 -0.468 21.0-111.1 -86.9 169.0 71.2 -27.1 -1.2 90 91 A R H > S+ 0 0 67 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.877 118.4 56.8 -67.7 -36.1 67.8 -28.5 -0.5 91 92 A L H > S+ 0 0 63 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.889 107.0 50.1 -62.2 -36.1 68.8 -32.0 -1.6 92 93 A E H > S+ 0 0 105 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.897 111.9 46.8 -67.0 -40.4 71.6 -31.8 1.0 93 94 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.930 110.2 54.4 -65.0 -41.5 69.1 -30.7 3.7 94 95 A V H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.2 0.871 101.7 57.3 -62.9 -37.1 66.7 -33.5 2.6 95 96 A E H X S+ 0 0 120 -4,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.936 111.7 43.1 -58.0 -43.8 69.4 -36.1 3.1 96 97 A K H X S+ 0 0 90 -4,-1.4 4,-1.8 1,-0.2 -2,-0.2 0.925 115.5 47.0 -68.3 -44.6 69.8 -35.1 6.7 97 98 A N H X S+ 0 0 0 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.846 106.1 57.9 -72.8 -28.9 66.1 -34.7 7.5 98 99 A L H X S+ 0 0 14 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.895 106.5 49.9 -64.9 -38.8 65.2 -38.1 5.9 99 100 A K H X S+ 0 0 167 -4,-1.2 4,-1.7 -5,-0.2 -1,-0.2 0.929 113.0 46.5 -64.0 -43.9 67.5 -39.8 8.2 100 101 A I H X S+ 0 0 69 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.944 114.1 47.7 -61.8 -46.8 66.0 -38.0 11.2 101 102 A F H X S+ 0 0 0 -4,-3.1 4,-3.1 1,-0.2 5,-0.4 0.851 104.5 61.0 -66.1 -33.2 62.4 -38.8 10.0 102 103 A K H X S+ 0 0 126 -4,-2.4 4,-1.9 -5,-0.2 5,-0.2 0.955 110.4 40.0 -59.5 -47.8 63.3 -42.4 9.4 103 104 A G H X S+ 0 0 36 -4,-1.7 4,-2.1 2,-0.2 5,-0.2 0.933 117.6 48.5 -64.9 -46.2 64.1 -42.8 13.1 104 105 A I H X S+ 0 0 8 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.955 113.9 44.5 -61.8 -49.0 61.2 -40.7 14.3 105 106 A V H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.917 113.0 49.7 -67.5 -41.7 58.5 -42.3 12.2 106 107 A S H X S+ 0 0 59 -4,-1.9 4,-2.1 -5,-0.4 -1,-0.2 0.923 112.8 47.7 -64.0 -38.9 59.6 -45.9 12.9 107 108 A E H X S+ 0 0 101 -4,-2.1 4,-0.6 -5,-0.2 -2,-0.2 0.914 112.2 49.6 -64.4 -41.6 59.7 -45.3 16.7 108 109 A V H ><>S+ 0 0 0 -4,-2.4 5,-1.1 -5,-0.2 3,-1.1 0.928 111.8 47.9 -62.1 -46.5 56.3 -43.6 16.5 109 110 A M H ><5S+ 0 0 49 -4,-2.7 3,-1.4 1,-0.2 -1,-0.2 0.890 108.0 55.7 -62.3 -37.0 54.8 -46.5 14.6 110 111 A A H 3<5S+ 0 0 81 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.602 94.4 69.3 -73.9 -9.2 56.4 -49.0 17.0 111 112 A S T <<5S- 0 0 23 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.615 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186 A W G >4 + 0 0 45 -2,-1.1 3,-0.8 1,-0.3 11,-0.3 0.822 66.3 70.1 -56.9 -30.1 43.5 -16.5 -10.3 186 187 A S G 34 S+ 0 0 50 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.730 111.7 28.4 -64.1 -23.3 41.1 -18.4 -12.6 187 188 A H G <4 S+ 0 0 24 -3,-1.8 2,-0.4 -15,-0.1 -1,-0.3 0.299 87.8 122.6-119.3 2.8 39.0 -19.5 -9.6 188 189 A A << + 0 0 2 -3,-0.8 7,-2.9 -4,-0.7 8,-0.4 -0.575 39.6 161.4 -69.3 125.6 39.6 -16.5 -7.3 189 190 A N E -IJ 170 194B 15 -19,-1.8 -19,-2.9 -2,-0.4 2,-0.5 -0.993 37.5-139.4-150.5 153.0 36.2 -14.9 -6.5 190 191 A V E > S-IJ 169 193B 12 3,-2.4 3,-2.7 -2,-0.3 -21,-0.2 -0.963 92.5 -19.5-118.3 122.1 34.3 -12.6 -4.0 191 192 A G T 3 S- 0 0 2 -23,-2.6 -1,-0.1 -2,-0.5 -22,-0.1 0.658 133.1 -51.7 52.2 14.5 30.8 -13.6 -2.9 192 193 A G T 3 S+ 0 0 4 -24,-0.3 -1,-0.3 1,-0.3 -23,-0.1 0.410 110.9 126.0 104.1 0.7 31.1 -15.7 -6.1 193 194 A V E < -J 190 0B 6 -3,-2.7 -3,-2.4 410,-0.1 -1,-0.3 -0.845 65.9-114.8 -97.0 117.2 32.1 -12.9 -8.4 194 195 A P E >> -J 189 0B 39 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.157 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H << S+ 0 0 14 -4,-0.9 4,-0.4 -3,-0.6 -2,-0.2 0.882 116.0 47.0 -78.0 -39.7 64.1 -33.9 -5.0 309 310 A L H >X S+ 0 0 10 -4,-2.3 4,-2.3 1,-0.2 3,-1.4 0.863 98.0 72.2 -67.1 -37.9 62.2 -37.2 -4.4 310 311 A K T 3< S+ 0 0 164 -4,-2.3 -1,-0.2 1,-0.3 3,-0.2 0.876 94.5 47.9 -55.7 -48.1 63.8 -39.2 -7.2 311 312 A P T 34 S+ 0 0 83 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.733 121.8 39.3 -65.7 -16.7 67.3 -39.7 -5.9 312 313 A H T <4 S+ 0 0 55 -3,-1.4 2,-0.4 -4,-0.4 -2,-0.2 0.675 117.0 41.3-104.8 -23.2 65.8 -40.8 -2.6 313 314 A F < 0 0 34 -4,-2.3 -1,-0.2 -3,-0.2 -183,-0.0 -0.990 360.0 360.0-131.4 138.6 62.8 -42.9 -3.5 314 315 A A 0 0 143 -2,-0.4 -4,-0.0 -3,-0.1 -2,-0.0 -0.219 360.0 360.0 -53.4 360.0 62.4 -45.5 -6.4 315 !* 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 0.0 316 2 B N 0 0 111 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -41.8 25.9 3.1 23.4 317 3 B K + 0 0 99 623,-0.1 624,-2.7 1,-0.1 3,-0.0 0.929 360.0 13.0 -77.5 -50.9 29.7 3.4 23.3 318 4 B H S S+ 0 0 74 622,-0.2 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1,-0.2 3,-0.6 0.911 109.9 51.8 -69.6 -44.0 7.3 -6.7 -6.0 621 307 B K H 3X S+ 0 0 76 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.798 101.7 61.4 -64.6 -27.9 6.9 -3.6 -8.0 622 308 B N H 3< S+ 0 0 117 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.851 109.7 42.9 -64.2 -32.2 3.3 -4.6 -8.8 623 309 B I H << S+ 0 0 14 -4,-0.9 4,-0.4 -3,-0.6 -2,-0.2 0.863 116.1 46.7 -79.6 -37.8 2.6 -4.5 -5.1 624 310 B L H >X S+ 0 0 10 -4,-2.1 4,-2.2 1,-0.2 3,-1.4 0.868 98.1 72.2 -69.0 -38.6 4.5 -1.3 -4.4 625 311 B K T 3< S+ 0 0 172 -4,-2.4 3,-0.2 1,-0.3 -1,-0.2 0.878 95.3 47.7 -53.2 -48.6 3.0 0.7 -7.3 626 312 B P T 34 S+ 0 0 85 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.730 121.3 39.4 -66.5 -16.7 -0.6 1.1 -5.9 627 313 B H T <4 S+ 0 0 54 -3,-1.4 2,-0.3 -4,-0.4 -2,-0.2 0.669 117.9 37.7-104.9 -21.3 0.9 2.3 -2.5 628 314 B F < 0 0 38 -4,-2.2 -1,-0.2 -3,-0.2 -183,-0.0 -0.980 360.0 360.0-133.7 145.8 3.9 4.4 -3.5 629 315 B A 0 0 149 -2,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.947 360.0 360.0 -77.8 360.0 4.6 6.9 -6.3 630 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 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-0.916 66.7 29.6-113.7 111.5 10.5 -36.6 25.9 641 12 C G - 0 0 2 24,-2.7 2,-0.2 -2,-0.6 25,-0.2 0.564 58.8-155.2 106.6 100.2 7.7 -34.1 25.7 642 13 C A + 0 0 3 4,-0.2 24,-0.1 -3,-0.1 -1,-0.1 -0.257 51.7 123.8 -99.5 44.1 7.8 -31.4 23.0 643 14 C G S > S- 0 0 34 -2,-0.2 4,-2.8 66,-0.1 5,-0.3 0.011 87.1 -66.6 -78.1-159.8 5.7 -28.8 24.9 644 15 C F H > S+ 0 0 108 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.887 137.3 46.8 -59.1 -43.3 6.8 -25.3 25.6 645 16 C V H > S+ 0 0 36 2,-0.2 4,-2.7 64,-0.2 -1,-0.2 0.980 116.7 43.0 -64.4 -54.0 9.5 -26.5 28.0 646 17 C G H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.925 114.6 48.5 -58.3 -52.2 10.9 -29.2 25.7 647 18 C S H X S+ 0 0 6 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.935 115.3 45.2 -51.4 -49.4 10.8 -27.2 22.5 648 19 C S H X S+ 0 0 5 -4,-1.8 4,-2.7 -5,-0.3 -2,-0.2 0.892 110.7 54.0 -64.6 -39.0 12.6 -24.3 24.2 649 20 C Y H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.920 110.2 47.5 -60.1 -44.9 15.0 -26.7 25.8 650 21 C A H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.923 110.0 51.8 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