==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE(NAD(A)-CHOH(D)) 25-MAR-93 1EMD . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.D.HALL,L.J.BANASZAK . 312 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13066.0 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 . 27 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 1 0.3 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 . 1 0.3 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 . 117 37.5 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 1 0 0 0 0 1 0 0 0 1 1 1 0 0 2 0 0 0 1 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 1 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 PARALLEL BRIDGES PER LADDER . 2 0 1 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 58 0, 0.0 28,-2.4 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 144.7 18.8 10.1 -3.7 2 2 A K E -a 29 0A 19 67,-0.2 69,-2.9 26,-0.2 70,-1.7 -0.983 360.0-168.0-108.3 127.7 18.8 6.4 -4.4 3 3 A V E -ab 30 72A 2 26,-2.7 28,-2.2 -2,-0.5 2,-0.5 -0.974 3.6-159.2-114.2 123.1 16.8 4.3 -1.8 4 4 A A E -ab 31 73A 0 68,-2.8 70,-2.8 -2,-0.5 2,-0.6 -0.907 1.9-159.0-103.4 132.0 17.1 0.5 -1.8 5 5 A V E > -ab 32 74A 0 26,-2.8 28,-2.6 -2,-0.5 3,-0.8 -0.912 4.4-164.3-110.6 106.2 14.4 -1.7 -0.2 6 6 A L E 3 S+ab 33 75A 0 68,-1.7 70,-2.7 -2,-0.6 71,-0.6 -0.820 81.6 31.2 -92.2 119.0 15.7 -5.2 0.8 7 7 A G T > S+ 0 0 3 26,-2.9 3,-1.4 -2,-0.6 6,-0.5 0.595 75.7 155.2 102.6 32.5 12.7 -7.4 1.4 8 8 A A T < + 0 0 0 25,-2.1 26,-0.2 -3,-0.8 9,-0.2 0.535 60.3 59.7 -73.3 -16.9 10.5 -5.7 -1.2 9 9 A A T 3 S+ 0 0 17 24,-0.2 -1,-0.3 4,-0.1 25,-0.1 0.614 87.9 91.2 -90.0 -12.9 8.1 -8.5 -2.0 10 10 A G S <> S- 0 0 34 -3,-1.4 4,-2.4 1,-0.1 5,-0.3 -0.046 95.1 -92.2 -71.8-176.3 6.7 -9.0 1.6 11 11 A G H > S+ 0 0 33 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.931 127.7 38.7 -67.1 -45.5 3.7 -7.4 3.2 12 12 A I H > S+ 0 0 31 64,-0.2 4,-2.6 2,-0.2 5,-0.3 0.916 114.3 55.2 -64.9 -47.0 5.8 -4.5 4.7 13 13 A G H > S+ 0 0 0 -6,-0.5 4,-2.6 63,-0.2 -2,-0.2 0.886 107.5 48.1 -60.5 -38.1 8.0 -4.2 1.6 14 14 A Q H X S+ 0 0 87 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.891 113.1 46.4 -72.3 -37.1 5.1 -3.7 -0.9 15 15 A A H X S+ 0 0 16 -4,-1.2 4,-1.9 -5,-0.3 -2,-0.2 0.925 114.8 47.9 -69.9 -43.6 3.3 -1.1 1.2 16 16 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.924 111.6 51.5 -56.6 -51.1 6.6 0.8 1.8 17 17 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 -5,-0.3 5,-0.2 0.933 108.2 50.8 -50.7 -54.7 7.3 0.5 -1.9 18 18 A L H X S+ 0 0 83 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.890 114.1 44.3 -52.0 -44.2 3.9 2.0 -2.8 19 19 A L H X S+ 0 0 30 -4,-1.9 4,-1.5 2,-0.2 5,-0.2 0.928 113.7 47.6 -73.8 -42.8 4.4 4.9 -0.5 20 20 A L H X S+ 0 0 1 -4,-2.9 4,-2.8 2,-0.2 3,-0.3 0.930 109.4 55.1 -64.2 -39.1 8.0 5.8 -1.4 21 21 A K H < S+ 0 0 5 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.927 116.7 36.9 -57.2 -46.2 7.1 5.6 -5.2 22 22 A T H < S+ 0 0 63 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.620 127.7 33.8 -84.0 -15.3 4.3 8.1 -4.6 23 23 A Q H < S+ 0 0 93 -4,-1.5 -3,-0.2 -3,-0.3 -2,-0.2 0.595 83.1 105.6-119.4 -17.4 6.1 10.4 -2.1 24 24 A L S < S- 0 0 11 -4,-2.8 4,-0.1 -5,-0.2 28,-0.1 -0.323 82.2 -88.3 -59.5 148.9 9.9 10.5 -2.7 25 25 A P > - 0 0 43 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 -0.284 51.9 -87.4 -58.3 144.6 11.1 13.7 -4.3 26 26 A S T 3 S+ 0 0 102 1,-0.3 27,-0.2 -3,-0.1 3,-0.1 -0.185 117.3 34.5 -42.1 135.9 11.1 14.2 -8.1 27 27 A G T 3 S+ 0 0 64 25,-2.5 -1,-0.3 1,-0.3 26,-0.2 0.455 89.8 134.1 89.7 -1.7 14.4 12.8 -9.5 28 28 A S E < - c 0 53A 2 -3,-1.6 26,-2.2 24,-0.7 2,-0.4 -0.419 45.5-142.3 -80.1 155.3 14.7 10.0 -6.9 29 29 A E E -ac 2 54A 76 -28,-2.4 -26,-2.7 24,-0.2 2,-0.5 -0.993 11.6-168.0-114.9 143.7 15.5 6.4 -7.7 30 30 A L E -ac 3 55A 0 24,-3.0 26,-1.9 -2,-0.4 2,-0.5 -0.966 2.5-170.1-129.8 118.8 14.0 3.4 -5.9 31 31 A S E -ac 4 56A 0 -28,-2.2 -26,-2.8 -2,-0.5 2,-0.5 -0.925 7.2-154.5-112.7 135.4 15.3 -0.1 -6.2 32 32 A L E -ac 5 57A 0 24,-3.0 26,-3.7 -2,-0.5 2,-0.4 -0.887 12.2-179.0-107.6 132.4 13.6 -3.2 -4.9 33 33 A Y E +ac 6 58A 6 -28,-2.6 -26,-2.9 -2,-0.5 -25,-2.1 -0.981 13.6 143.9-129.6 137.6 15.3 -6.5 -3.9 34 34 A D - 0 0 26 24,-1.7 26,-0.3 -2,-0.4 5,-0.2 -0.922 50.4-125.6-159.2 150.8 13.9 -9.8 -2.7 35 35 A I S S+ 0 0 104 -2,-0.3 25,-0.7 24,-0.2 24,-0.1 0.802 85.7 102.2 -64.7 -25.2 14.8 -13.5 -3.1 36 36 A A S > S- 0 0 30 1,-0.1 3,-1.6 23,-0.1 -2,-0.2 -0.326 76.3-136.3 -64.4 136.5 11.2 -14.0 -4.2 37 37 A P T 3 S+ 0 0 117 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.654 96.9 70.5 -78.8 -7.1 10.8 -14.2 -8.0 38 38 A V T >> S+ 0 0 83 1,-0.2 4,-1.3 2,-0.1 3,-0.5 0.647 73.9 95.2 -75.4 -13.6 7.8 -12.0 -8.2 39 39 A T H <> S+ 0 0 0 -3,-1.6 4,-1.9 1,-0.2 3,-0.3 0.805 77.8 50.9 -56.1 -45.1 10.0 -8.9 -7.3 40 40 A P H 3> S+ 0 0 53 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.923 111.1 52.3 -60.1 -32.8 10.8 -7.6 -10.8 41 41 A G H <> S+ 0 0 43 -3,-0.5 4,-2.0 -4,-0.3 -2,-0.2 0.783 102.7 57.2 -72.8 -26.6 7.1 -7.7 -11.5 42 42 A V H X S+ 0 0 12 -4,-1.3 4,-2.3 -3,-0.3 -1,-0.2 0.929 108.2 48.7 -65.2 -40.1 6.4 -5.7 -8.3 43 43 A A H X S+ 0 0 5 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.934 109.9 50.1 -67.7 -37.4 8.7 -3.0 -9.8 44 44 A V H X S+ 0 0 82 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.919 108.9 52.9 -65.9 -45.2 6.9 -3.1 -13.2 45 45 A D H >< S+ 0 0 112 -4,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.967 113.7 42.8 -48.1 -56.1 3.5 -2.7 -11.4 46 46 A L H >< S+ 0 0 13 -4,-2.3 3,-1.8 1,-0.2 -1,-0.2 0.761 101.0 70.2 -64.0 -30.0 4.8 0.3 -9.5 47 47 A S H 3< S+ 0 0 56 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.654 86.8 68.5 -71.7 -9.2 6.5 1.8 -12.6 48 48 A H T << S+ 0 0 148 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.527 76.1 99.2 -86.6 1.1 3.0 2.5 -14.1 49 49 A I S < S- 0 0 49 -3,-1.8 2,-2.8 -4,-0.1 -3,-0.0 -0.715 82.5-121.4 -87.2 129.1 2.3 5.2 -11.5 50 50 A P + 0 0 131 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.247 67.0 117.3 -80.2 76.5 3.0 8.7 -12.9 51 51 A T S S- 0 0 51 -2,-2.8 2,-2.2 2,-0.2 -28,-0.1 -0.943 73.7-111.3-129.4 156.0 5.6 10.1 -10.6 52 52 A A S S+ 0 0 58 -2,-0.3 -25,-2.5 -28,-0.1 -24,-0.7 -0.327 79.7 112.5 -83.5 60.9 9.1 11.2 -11.3 53 53 A V E -c 28 0A 8 -2,-2.2 2,-0.5 -27,-0.2 -24,-0.2 -0.989 62.2-138.1-131.7 116.3 10.7 8.4 -9.4 54 54 A K E -c 29 0A 155 -26,-2.2 -24,-3.0 -2,-0.4 2,-0.4 -0.668 24.2-167.8 -73.0 131.3 12.7 5.7 -11.3 55 55 A I E +c 30 0A 24 -2,-0.5 2,-0.3 -26,-0.2 -24,-0.2 -0.941 14.1 171.3-128.6 131.4 12.0 2.1 -10.0 56 56 A K E -c 31 0A 63 -26,-1.9 -24,-3.0 -2,-0.4 2,-0.4 -0.997 15.8-151.0-132.7 148.4 13.7 -1.2 -10.7 57 57 A G E -c 32 0A 16 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.914 8.7-166.7-121.8 144.1 13.3 -4.6 -9.1 58 58 A F E -c 33 0A 56 -26,-3.7 -24,-1.7 -2,-0.4 2,-0.2 -0.950 3.1-173.2-133.1 149.7 15.7 -7.4 -8.6 59 59 A S + 0 0 45 -2,-0.3 3,-0.4 -26,-0.2 -24,-0.2 -0.547 39.6 54.1-127.7-179.2 15.4 -11.1 -7.6 60 60 A G S S- 0 0 30 -25,-0.7 -2,-0.1 -26,-0.3 -26,-0.0 -0.381 96.0 -50.1 91.9-161.5 17.8 -14.0 -6.8 61 61 A E S S+ 0 0 156 1,-0.1 2,-0.6 -2,-0.1 -1,-0.2 0.532 110.4 74.2 -94.5 -15.5 20.7 -14.4 -4.3 62 62 A D + 0 0 84 -3,-0.4 4,-0.2 1,-0.1 -1,-0.1 -0.909 46.2 178.6-111.3 121.4 22.7 -11.3 -5.1 63 63 A A >> + 0 0 0 -2,-0.6 4,-1.9 1,-0.2 3,-0.8 0.515 54.9 104.9 -95.7 -3.8 21.5 -7.9 -4.0 64 64 A T H 3> S+ 0 0 40 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.854 77.2 54.6 -43.7 -46.4 24.5 -6.0 -5.4 65 65 A P H 34 S+ 0 0 53 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.887 110.8 45.0 -60.8 -43.5 22.5 -4.6 -8.3 66 66 A A H <4 S+ 0 0 0 -3,-0.8 -2,-0.2 -4,-0.2 -35,-0.1 0.838 115.7 49.4 -64.1 -31.5 19.9 -3.1 -6.1 67 67 A L H >< S+ 0 0 0 -4,-1.9 3,-2.2 2,-0.1 -1,-0.2 0.688 76.6 117.4 -88.7 -22.1 22.6 -1.7 -3.7 68 68 A E T 3< S- 0 0 107 -4,-1.9 41,-0.1 1,-0.3 40,-0.0 -0.285 93.9 -4.2 -49.8 123.5 24.9 0.1 -6.2 69 69 A G T 3 S+ 0 0 56 39,-0.4 -1,-0.3 1,-0.2 -67,-0.2 0.637 91.7 161.4 66.9 18.9 25.0 3.8 -5.4 70 70 A A < - 0 0 7 -3,-2.2 -1,-0.2 1,-0.1 -67,-0.2 -0.459 26.1-174.7 -75.9 135.7 22.4 3.6 -2.7 71 71 A D S S+ 0 0 61 -69,-2.9 42,-2.8 1,-0.3 2,-0.4 0.740 77.5 27.7 -93.8 -34.7 22.1 6.5 -0.2 72 72 A V E -bd 3 113A 0 -70,-1.7 -68,-2.8 40,-0.2 2,-0.5 -0.999 66.5-165.3-128.2 133.9 19.5 4.9 2.1 73 73 A V E -bd 4 114A 0 40,-3.3 42,-3.6 -2,-0.4 2,-0.5 -0.976 2.5-166.2-121.5 128.0 18.9 1.1 2.6 74 74 A L E -bd 5 115A 2 -70,-2.8 -68,-1.7 -2,-0.5 2,-0.7 -0.945 7.2-159.0-115.2 112.7 15.7 -0.1 4.3 75 75 A I E +bd 6 116A 0 40,-3.2 42,-2.4 -2,-0.5 43,-1.6 -0.811 31.0 147.7-103.6 111.5 15.7 -3.7 5.5 76 76 A S + 0 0 15 -70,-2.7 -63,-0.2 -2,-0.7 -64,-0.2 0.138 30.6 127.3-126.3 21.3 12.4 -5.4 6.0 77 77 A A + 0 0 17 -71,-0.6 2,-0.2 -65,-0.1 21,-0.1 -0.514 38.6 73.4 -78.8 146.0 13.2 -9.0 5.0 78 78 A G S S- 0 0 40 -2,-0.2 2,-0.2 40,-0.1 16,-0.0 -0.651 77.2 -56.6 137.2 172.5 12.3 -11.8 7.5 79 79 A V - 0 0 77 -2,-0.2 2,-0.3 11,-0.2 40,-0.2 -0.501 41.7-132.3 -87.2 142.5 9.5 -13.9 9.0 80 80 A R - 0 0 95 -2,-0.2 -1,-0.1 1,-0.1 141,-0.0 -0.672 28.5-110.9 -79.6 154.0 6.5 -12.6 10.9 81 81 A R - 0 0 14 -2,-0.3 140,-0.1 4,-0.1 138,-0.1 -0.303 24.4-134.8 -84.1 159.1 5.5 -14.1 14.3 82 82 A K > - 0 0 119 1,-0.1 3,-2.2 4,-0.1 133,-0.1 -0.836 42.2 -68.9-106.0 161.6 2.3 -16.1 14.9 83 83 A P T 3 S+ 0 0 54 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.111 123.7 29.7 -49.0 129.0 -0.2 -15.8 17.8 84 84 A G T 3 S+ 0 0 78 1,-0.3 2,-0.3 127,-0.1 127,-0.0 0.298 100.3 110.6 96.5 -8.9 1.4 -17.0 21.1 85 85 A M < - 0 0 62 -3,-2.2 -1,-0.3 126,-0.1 2,-0.3 -0.727 57.3-141.2 -97.1 152.6 4.9 -15.9 20.0 86 86 A D > - 0 0 76 -2,-0.3 3,-2.0 -3,-0.1 4,-0.4 -0.750 30.2-110.6 -97.5 160.9 7.2 -13.1 21.2 87 87 A R G > S+ 0 0 12 1,-0.3 3,-2.2 -2,-0.3 4,-0.2 0.892 118.8 59.3 -55.9 -38.5 9.4 -11.0 18.9 88 88 A S G > S+ 0 0 52 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.699 90.2 70.8 -65.5 -22.1 12.5 -12.6 20.4 89 89 A D G X S+ 0 0 85 -3,-2.0 3,-0.5 1,-0.2 -1,-0.3 0.696 88.0 66.2 -67.1 -17.9 11.1 -16.0 19.2 90 90 A L G <> S+ 0 0 5 -3,-2.2 4,-2.2 -4,-0.4 3,-0.4 0.511 73.1 96.1 -79.1 -4.8 11.9 -14.8 15.7 91 91 A F H <> S+ 0 0 21 -3,-1.4 4,-1.8 1,-0.2 5,-0.3 0.843 77.4 55.6 -56.4 -40.7 15.7 -14.8 16.4 92 92 A N H <4 S+ 0 0 142 -3,-0.5 4,-0.3 -4,-0.2 -1,-0.2 0.891 115.6 34.2 -70.7 -33.4 16.4 -18.2 14.9 93 93 A V H > S+ 0 0 75 -3,-0.4 4,-0.7 -4,-0.3 -2,-0.2 0.912 124.6 40.1 -81.1 -34.5 14.9 -17.5 11.5 94 94 A N H X S+ 0 0 1 -4,-2.2 4,-2.1 1,-0.2 5,-0.2 0.669 94.4 73.5 -99.7 -21.8 15.9 -13.8 11.1 95 95 A A H X S+ 0 0 1 -4,-1.8 4,-2.4 -5,-0.3 -1,-0.2 0.921 100.9 47.6 -60.7 -46.3 19.4 -13.4 12.5 96 96 A G H > S+ 0 0 35 -4,-0.3 4,-2.6 -5,-0.3 -1,-0.2 0.922 109.0 53.8 -58.0 -46.3 20.9 -15.2 9.5 97 97 A I H X S+ 0 0 56 -4,-0.7 4,-2.7 2,-0.2 5,-0.2 0.953 111.9 44.5 -53.4 -48.1 18.9 -13.1 7.0 98 98 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 5,-0.3 0.920 112.1 51.4 -68.9 -42.1 20.1 -9.8 8.5 99 99 A K H X S+ 0 0 80 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.943 112.2 48.5 -56.2 -46.7 23.7 -11.0 8.7 100 100 A N H X S+ 0 0 72 -4,-2.6 4,-1.6 1,-0.2 3,-0.2 0.954 113.7 44.6 -61.7 -51.8 23.6 -12.0 5.0 101 101 A L H X S+ 0 0 7 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.843 110.5 52.8 -67.3 -32.0 22.1 -8.7 3.8 102 102 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.845 104.1 56.6 -76.4 -28.5 24.3 -6.4 5.8 103 103 A Q H X S+ 0 0 69 -4,-1.7 4,-2.2 -5,-0.3 5,-0.2 0.959 107.8 49.7 -62.4 -40.9 27.5 -8.1 4.5 104 104 A Q H X S+ 0 0 24 -4,-1.6 4,-2.5 1,-0.2 5,-0.3 0.925 112.1 47.2 -61.7 -38.8 26.2 -7.3 1.0 105 105 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.898 108.6 55.7 -68.1 -37.3 25.6 -3.7 2.2 106 106 A A H < S+ 0 0 8 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.872 114.4 39.1 -66.0 -39.1 29.1 -3.6 3.7 107 107 A K H < S+ 0 0 128 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.905 126.7 31.8 -68.4 -53.2 30.7 -4.6 0.4 108 108 A T H < S+ 0 0 29 -4,-2.5 -39,-0.4 -5,-0.2 -3,-0.2 0.885 134.0 8.8 -85.6 -44.4 28.6 -2.5 -2.0 109 109 A C >< + 0 0 10 -4,-2.0 3,-2.2 -5,-0.3 -1,-0.2 -0.350 61.4 162.5-141.0 68.3 27.4 0.7 -0.3 110 110 A P T 3 S+ 0 0 49 0, 0.0 29,-0.1 0, 0.0 -4,-0.1 0.560 76.7 56.5 -66.9 -11.8 29.2 1.1 3.1 111 111 A K T 3 S+ 0 0 172 -41,-0.1 -5,-0.1 2,-0.1 2,-0.0 0.383 82.4 111.6-101.7 1.4 28.4 4.8 3.3 112 112 A A S < S- 0 0 1 -3,-2.2 2,-0.5 -7,-0.2 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