==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 31-MAR-09 3GVH . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA MELITENSIS BIOVAR ABORTUS . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE . 1257 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41673.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 980 78.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 100 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 9.4 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 . 8 0.6 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 . 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 . 96 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 487 38.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 1.7 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 4 0 0 12 0 0 4 8 0 0 0 0 0 5 0 3 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 12 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 PARALLEL BRIDGES PER LADDER . 4 8 4 4 0 0 0 0 1 3 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 4 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 A 0 0 124 0, 0.0 2,-0.2 0, 0.0 1192,-0.1 0.000 360.0 360.0 360.0 154.7 -27.3 -13.2 44.0 2 3 A R - 0 0 52 1,-0.1 25,-0.1 1191,-0.1 1190,-0.1 -0.540 360.0-102.9 -84.0 151.8 -25.8 -11.7 40.9 3 4 A N - 0 0 65 23,-0.2 25,-2.2 -2,-0.2 2,-0.4 -0.331 36.7-138.9 -56.7 151.3 -23.7 -13.5 38.2 4 5 A K E -a 28 0A 53 66,-0.2 68,-1.6 23,-0.2 69,-1.4 -0.964 15.0-165.0-120.7 133.0 -20.0 -12.8 38.6 5 6 A I E -ab 29 73A 2 23,-2.9 25,-2.8 -2,-0.4 2,-0.5 -0.960 1.7-161.8-123.4 121.0 -17.8 -12.2 35.6 6 7 A A E -ab 30 74A 0 67,-2.8 69,-2.5 -2,-0.5 2,-0.5 -0.855 2.2-161.7-104.1 138.9 -14.0 -12.3 35.8 7 8 A L E -ab 31 75A 0 23,-3.0 25,-3.3 -2,-0.5 2,-1.2 -0.974 6.3-156.3-117.2 113.2 -11.9 -10.8 33.2 8 9 A I E S+ab 32 76A 0 67,-2.2 69,-2.9 -2,-0.5 70,-1.4 -0.799 75.4 34.7 -97.4 96.3 -8.3 -12.1 33.2 9 10 A G - 0 0 4 23,-2.7 24,-0.2 -2,-1.2 23,-0.2 0.088 63.5-154.9 121.8 126.0 -6.4 -9.3 31.5 10 11 A S + 0 0 0 4,-0.1 23,-0.1 21,-0.1 32,-0.1 -0.089 52.4 117.2-123.7 30.0 -7.3 -5.6 32.0 11 12 A G S > S- 0 0 38 3,-0.0 4,-2.6 4,-0.0 5,-0.2 0.193 90.6 -59.0 -72.4-154.9 -5.9 -4.1 28.8 12 13 A M H > S+ 0 0 62 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.873 140.0 43.0 -67.6 -35.3 -7.9 -2.4 26.2 13 14 A I H > S+ 0 0 34 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.924 112.8 53.5 -73.6 -46.5 -10.2 -5.4 25.5 14 15 A G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.934 110.2 46.6 -47.6 -55.2 -10.5 -6.2 29.2 15 16 A G H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.851 112.1 51.1 -56.6 -41.3 -11.7 -2.7 30.0 16 17 A T H X S+ 0 0 3 -4,-1.4 4,-2.8 -5,-0.2 -1,-0.2 0.881 108.2 51.7 -67.4 -39.0 -14.1 -2.8 27.1 17 18 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.903 111.0 49.3 -61.8 -40.3 -15.5 -6.2 28.3 18 19 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.929 111.7 47.2 -64.5 -48.0 -16.1 -4.6 31.7 19 20 A H H X S+ 0 0 2 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.931 114.9 45.8 -62.0 -46.7 -17.8 -1.6 30.4 20 21 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.879 110.8 54.0 -64.4 -39.3 -20.1 -3.7 28.1 21 22 A A H <>S+ 0 0 0 -4,-2.6 5,-2.2 -5,-0.2 6,-0.5 0.862 113.2 43.6 -64.1 -34.6 -20.8 -6.1 31.0 22 23 A G H ><5S+ 0 0 0 -4,-2.1 3,-2.1 3,-0.2 -2,-0.2 0.976 112.5 50.4 -70.4 -54.3 -21.9 -3.1 33.1 23 24 A L H 3<5S+ 0 0 37 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.842 116.3 43.2 -51.0 -39.1 -23.9 -1.4 30.4 24 25 A K T 3<5S- 0 0 52 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.324 106.7-126.0 -92.9 3.0 -25.7 -4.7 29.7 25 26 A E T < 5 + 0 0 84 -3,-2.1 -3,-0.2 -4,-0.2 -4,-0.1 0.861 53.8 153.0 57.5 41.6 -26.2 -5.6 33.4 26 27 A L < - 0 0 5 -5,-2.2 2,-0.3 1,-0.3 -23,-0.2 0.683 60.6 -90.2 -78.6 -16.6 -24.6 -9.0 33.0 27 28 A G - 0 0 10 -6,-0.5 -1,-0.3 -25,-0.1 -23,-0.2 -0.884 65.8 -24.4 143.3-166.7 -23.6 -9.0 36.7 28 29 A D E -a 4 0A 33 -25,-2.2 -23,-2.9 -2,-0.3 2,-0.4 -0.471 61.0-142.3 -72.9 150.3 -20.7 -8.0 39.0 29 30 A V E -ac 5 59A 1 29,-3.3 31,-2.0 -25,-0.2 2,-0.5 -0.946 14.9-164.8-121.9 135.5 -17.2 -7.8 37.4 30 31 A V E -ac 6 60A 6 -25,-2.8 -23,-3.0 -2,-0.4 2,-0.7 -0.977 9.6-159.4-111.9 121.3 -13.7 -8.6 38.5 31 32 A L E -ac 7 61A 0 29,-2.5 31,-2.6 -2,-0.5 2,-0.4 -0.895 15.5-170.5 -97.1 115.0 -10.9 -7.2 36.5 32 33 A F E +ac 8 62A 8 -25,-3.3 -23,-2.7 -2,-0.7 2,-0.3 -0.894 15.6 148.9-109.7 137.5 -7.7 -9.2 37.1 33 34 A D - 0 0 30 29,-2.2 4,-0.1 -2,-0.4 -2,-0.0 -0.981 49.7-128.0-156.3 160.6 -4.2 -8.3 35.9 34 35 A I S S+ 0 0 136 -2,-0.3 -1,-0.1 2,-0.1 2,-0.1 0.863 88.8 89.9 -76.6 -34.0 -0.6 -8.7 37.0 35 36 A A S S- 0 0 36 -3,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.356 83.2-125.7 -63.0 133.1 -0.1 -4.9 36.6 36 37 A E S S+ 0 0 142 1,-0.2 2,-0.4 2,-0.1 -1,-0.1 -0.661 85.5 9.1 -80.0 134.3 -0.8 -3.1 39.8 37 38 A G S > S+ 0 0 7 -2,-0.3 4,-3.2 -4,-0.1 5,-0.2 -0.217 102.1 90.1 99.2 -43.5 -3.3 -0.3 39.6 38 39 A T H > S+ 0 0 37 -2,-0.4 4,-2.2 1,-0.2 5,-0.3 0.948 93.1 40.4 -58.9 -53.2 -4.7 -0.8 36.1 39 40 A P H > S+ 0 0 0 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.885 117.3 49.5 -67.0 -34.6 -7.5 -3.1 37.0 40 41 A Q H > S+ 0 0 54 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.911 113.1 48.2 -64.3 -42.6 -8.3 -1.1 40.2 41 42 A G H X S+ 0 0 0 -4,-3.2 4,-2.6 2,-0.2 -1,-0.2 0.905 114.2 42.4 -66.3 -48.4 -8.4 2.1 38.2 42 43 A K H X S+ 0 0 16 -4,-2.2 4,-3.2 -5,-0.2 5,-0.2 0.903 114.0 53.0 -64.7 -44.0 -10.5 1.0 35.3 43 44 A G H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.3 -2,-0.2 0.877 113.0 43.1 -58.7 -43.0 -12.9 -0.8 37.6 44 45 A L H X S+ 0 0 20 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.914 112.6 53.5 -72.1 -43.6 -13.4 2.3 39.7 45 46 A D H X S+ 0 0 0 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.957 113.1 43.2 -54.3 -51.9 -13.7 4.4 36.6 46 47 A I H >X S+ 0 0 0 -4,-3.2 4,-1.0 1,-0.2 3,-0.7 0.905 112.3 53.1 -61.9 -42.2 -16.4 2.2 35.3 47 48 A A H >< S+ 0 0 0 -4,-2.3 3,-0.7 1,-0.3 -1,-0.2 0.896 107.3 52.3 -60.3 -41.5 -18.1 2.0 38.6 48 49 A E H 3< S+ 0 0 0 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.702 105.5 55.8 -66.9 -22.3 -18.1 5.8 38.8 49 50 A S H XX S+ 0 0 0 -4,-1.0 3,-1.7 -3,-0.7 4,-0.9 0.721 87.8 85.1 -77.5 -22.6 -19.8 5.9 35.4 50 51 A S H S+ 0 0 2 -4,-1.0 4,-2.9 -3,-0.7 5,-0.8 0.792 79.4 56.5 -59.6 -38.0 -22.6 3.6 36.6 51 52 A P H 345S+ 0 0 3 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.786 100.6 61.3 -62.8 -22.9 -24.9 6.2 38.2 52 53 A V H <45S+ 0 0 13 -3,-1.7 -2,-0.2 -4,-0.2 -3,-0.1 0.944 118.9 26.3 -67.0 -43.3 -25.1 8.1 34.9 53 54 A D H <5S- 0 0 50 -4,-0.9 -1,-0.2 -3,-0.2 -3,-0.1 0.693 107.4-124.0 -96.8 -22.7 -26.6 5.1 33.1 54 55 A G T <5 + 0 0 7 -4,-2.9 2,-0.3 1,-0.3 426,-0.2 0.640 57.0 141.3 92.1 15.1 -28.3 3.5 36.2 55 56 A F < - 0 0 6 -5,-0.8 2,-0.6 424,-0.1 -1,-0.3 -0.658 42.5-143.3 -87.8 142.7 -26.8 -0.0 36.2 56 57 A D + 0 0 24 -2,-0.3 2,-0.3 -34,-0.1 422,-0.1 -0.939 42.1 136.0-109.6 109.2 -26.0 -1.6 39.6 57 58 A A - 0 0 12 -2,-0.6 2,-0.3 -10,-0.1 -29,-0.1 -0.984 48.1-124.2-150.9 141.2 -22.8 -3.7 39.3 58 59 A K - 0 0 120 -2,-0.3 -29,-3.3 2,-0.0 2,-0.4 -0.734 20.3-163.6 -87.2 143.3 -19.7 -4.1 41.5 59 60 A F E +c 29 0A 17 -2,-0.3 2,-0.5 -31,-0.2 -29,-0.2 -0.988 10.2 178.8-129.5 115.0 -16.3 -3.6 39.9 60 61 A T E -c 30 0A 70 -31,-2.0 -29,-2.5 -2,-0.4 2,-0.4 -0.979 17.1-150.2-118.5 126.7 -13.3 -5.0 41.7 61 62 A G E +c 31 0A 18 -2,-0.5 2,-0.3 -31,-0.2 -29,-0.2 -0.846 25.6 178.9 -91.5 140.2 -9.7 -4.7 40.4 62 63 A A E -c 32 0A 11 -31,-2.6 -29,-2.2 -2,-0.4 3,-0.0 -0.988 37.7-169.8-143.7 147.3 -7.4 -7.6 41.6 63 64 A N S S+ 0 0 54 -2,-0.3 2,-0.4 -31,-0.2 -31,-0.1 0.121 77.9 74.9-113.3 16.0 -3.9 -8.8 41.2 64 65 A D S > S- 0 0 95 1,-0.1 3,-1.9 41,-0.0 4,-0.2 -0.994 76.4-135.2-133.9 138.4 -4.7 -12.1 42.9 65 66 A Y G > S+ 0 0 45 -2,-0.4 3,-2.6 1,-0.3 4,-0.2 0.833 98.0 75.5 -61.4 -31.9 -6.6 -15.1 41.4 66 67 A A G > S+ 0 0 32 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.766 81.7 71.7 -50.9 -27.4 -8.6 -15.6 44.6 67 68 A A G < S+ 0 0 27 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.784 91.0 58.5 -59.7 -24.3 -10.6 -12.5 43.5 68 69 A I G X S+ 0 0 0 -3,-2.6 3,-2.4 -4,-0.2 -1,-0.3 0.449 75.2 146.6 -88.7 3.5 -12.3 -14.6 40.8 69 70 A E T < S+ 0 0 127 -3,-1.7 41,-0.2 1,-0.3 40,-0.1 -0.056 73.2 2.2 -51.1 131.6 -13.7 -17.2 43.2 70 71 A G T 3 S+ 0 0 50 39,-2.5 -1,-0.3 1,-0.2 -66,-0.2 0.586 85.8 170.5 68.6 11.9 -17.0 -18.6 42.0 71 72 A A < - 0 0 3 -3,-2.4 -1,-0.2 38,-0.2 -66,-0.2 -0.329 27.9-155.1 -54.7 130.2 -17.0 -16.6 38.7 72 73 A D S S+ 0 0 60 -68,-1.6 42,-1.7 1,-0.2 2,-0.3 0.763 82.5 23.3 -75.2 -29.9 -19.8 -17.8 36.4 73 74 A V E -bd 5 114A 0 -69,-1.4 -67,-2.8 40,-0.2 2,-0.4 -0.999 66.3-166.7-136.3 135.1 -17.9 -16.6 33.3 74 75 A V E -bd 6 115A 0 40,-2.4 42,-2.9 -2,-0.3 2,-0.6 -0.995 4.1-165.4-118.8 131.2 -14.1 -16.0 32.8 75 76 A I E -bd 7 116A 0 -69,-2.5 -67,-2.2 -2,-0.4 2,-0.6 -0.954 10.1-154.4-120.6 116.9 -12.9 -14.1 29.8 76 77 A V E +bd 8 117A 0 40,-2.7 42,-2.6 -2,-0.6 43,-1.1 -0.776 35.9 146.2-102.0 115.7 -9.2 -14.5 29.2 77 78 A T + 0 0 30 -69,-2.9 -68,-0.2 -2,-0.6 -1,-0.1 0.261 34.6 128.7-119.8 3.6 -7.3 -11.8 27.3 78 79 A A + 0 0 22 -70,-1.4 2,-0.3 -69,-0.1 41,-0.1 -0.391 37.7 80.8 -66.1 138.8 -4.0 -12.1 29.2 79 80 A G - 0 0 41 -2,-0.1 -2,-0.0 40,-0.1 16,-0.0 -0.930 69.6 -81.5 154.5-173.8 -0.9 -12.5 27.0 80 81 A V - 0 0 68 -2,-0.3 40,-0.1 40,-0.2 2,-0.1 -0.848 34.5-120.9-122.8 152.6 1.7 -10.7 24.9 81 82 A P - 0 0 96 0, 0.0 2,-1.8 0, 0.0 -1,-0.0 -0.395 39.6 -89.9 -86.1 171.6 1.6 -9.5 21.2 82 83 A R - 0 0 72 -2,-0.1 6,-0.0 2,-0.1 4,-0.0 -0.535 54.7-145.9 -79.7 77.3 4.0 -10.4 18.2 83 84 A K - 0 0 64 -2,-1.8 2,-0.2 2,-0.1 4,-0.1 -0.723 47.6 -68.3-100.6 111.1 6.5 -7.6 19.1 84 85 A P S S- 0 0 132 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.608 111.3 -10.6-100.3 -42.4 7.5 -6.7 16.3 85 86 A G S S+ 0 0 80 -2,-0.2 2,-0.3 3,-0.0 -2,-0.1 -0.750 88.0 142.0-114.7 74.7 9.7 -9.3 14.5 86 87 A M - 0 0 56 -2,-0.2 -4,-0.0 1,-0.1 5,-0.0 -0.752 60.0 -80.0-101.2 162.2 10.1 -11.7 17.5 87 88 A S > - 0 0 72 -2,-0.3 4,-1.8 1,-0.1 -1,-0.1 -0.125 24.5-129.8 -60.7 154.3 10.1 -15.5 16.8 88 89 A R H > S+ 0 0 144 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.869 114.9 48.3 -67.1 -37.9 6.9 -17.5 16.4 89 90 A D H > S+ 0 0 80 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.815 106.0 57.5 -70.7 -33.9 8.3 -19.9 19.0 90 91 A D H > S+ 0 0 46 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.975 107.9 47.4 -55.9 -55.1 9.1 -17.0 21.3 91 92 A L H X S+ 0 0 33 -4,-1.8 4,-2.6 1,-0.2 5,-0.3 0.923 111.3 49.1 -52.5 -52.8 5.4 -15.9 21.2 92 93 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 5,-0.3 0.857 109.1 55.2 -60.1 -35.6 4.1 -19.4 21.9 93 94 A G H X S+ 0 0 24 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.918 111.5 41.5 -63.8 -46.3 6.5 -19.8 24.8 94 95 A I H X S+ 0 0 83 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.970 119.4 43.2 -66.7 -51.2 5.3 -16.6 26.5 95 96 A N H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.827 110.1 55.5 -70.3 -30.0 1.6 -17.1 25.9 96 97 A L H X S+ 0 0 2 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.886 107.7 50.6 -65.5 -37.6 1.6 -20.9 26.8 97 98 A K H X S+ 0 0 122 -4,-1.2 4,-2.4 -5,-0.3 -2,-0.2 0.938 110.8 48.4 -63.1 -46.9 3.1 -20.0 30.1 98 99 A V H X S+ 0 0 23 -4,-1.9 4,-2.6 1,-0.2 5,-0.3 0.914 109.0 53.7 -56.9 -45.2 0.3 -17.4 30.6 99 100 A M H X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.834 108.3 51.0 -60.3 -32.1 -2.2 -20.0 29.6 100 101 A E H X S+ 0 0 85 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.937 111.4 45.3 -69.9 -47.2 -0.7 -22.3 32.3 101 102 A Q H X S+ 0 0 88 -4,-2.4 4,-2.4 2,-0.2 3,-0.3 0.977 116.7 45.2 -58.9 -53.9 -0.9 -19.6 35.1 102 103 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.893 110.9 54.8 -54.6 -45.9 -4.5 -18.6 34.1 103 104 A G H X S+ 0 0 0 -4,-1.9 4,-2.1 -5,-0.3 -1,-0.2 0.860 108.3 47.5 -60.0 -39.1 -5.5 -22.3 33.8 104 105 A A H X S+ 0 0 60 -4,-2.0 4,-2.4 -3,-0.3 5,-0.2 0.931 112.0 52.6 -65.5 -43.5 -4.3 -23.0 37.4 105 106 A G H X>S+ 0 0 4 -4,-2.4 4,-2.6 1,-0.2 5,-0.5 0.932 112.8 42.1 -55.4 -51.1 -6.2 -19.9 38.6 106 107 A I H X5S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 7,-0.2 0.911 112.4 53.6 -68.3 -44.2 -9.5 -20.9 37.1 107 108 A K H <5S+ 0 0 114 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.898 116.9 39.4 -56.0 -41.3 -9.1 -24.6 38.2 108 109 A K H <5S+ 0 0 148 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.925 132.7 17.6 -74.4 -47.5 -8.6 -23.5 41.8 109 110 A Y H <5S+ 0 0 48 -4,-2.6 -39,-2.5 -5,-0.2 -3,-0.2 0.762 134.1 27.3-105.7 -25.8 -11.0 -20.6 42.1 110 111 A A ><< + 0 0 2 -4,-2.0 3,-1.8 -5,-0.5 -1,-0.2 -0.350 63.8 150.1-137.8 55.5 -13.6 -20.8 39.3 111 112 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.702 75.9 49.5 -65.7 -25.2 -13.8 -24.5 38.3 112 113 A E T 3 S+ 0 0 146 -41,-0.1 -5,-0.1 -3,-0.1 -2,-0.0 0.285 87.4 123.1 -97.4 7.8 -17.4 -24.3 37.2 113 114 A A < - 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0 0 50 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.659 27.7-116.1 -99.7 162.8 -19.5 -9.0 -8.4 204 205 A Q H > S+ 0 0 95 -2,-0.2 4,-2.5 2,-0.2 5,-0.2 0.886 117.6 55.2 -61.6 -38.4 -17.7 -12.2 -7.6 205 206 A D H > S+ 0 0 109 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.926 109.2 47.3 -64.1 -39.7 -14.4 -10.2 -7.7 206 207 A K H > S+ 0 0 113 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.905 109.5 51.8 -65.9 -41.7 -15.8 -7.8 -5.1 207 208 A L H X S+ 0 0 2 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.934 109.7 51.2 -59.8 -42.1 -17.1 -10.6 -2.9 208 209 A D H X S+ 0 0 76 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.858 109.1 50.2 -59.6 -43.5 -13.6 -12.2 -2.9 209 210 A K H X S+ 0 0 138 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.833 109.6 51.0 -65.5 -36.7 -12.1 -8.9 -2.0 210 211 A I H X S+ 0 0 17 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.920 109.9 49.8 -65.1 -44.9 -14.5 -8.6 0.9 211 212 A I H X S+ 0 0 23 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.924 111.6 49.0 -57.0 -45.0 -13.6 -12.1 2.1 212 213 A Q H X S+ 0 0 84 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.885 107.8 53.7 -61.7 -41.7 -9.9 -11.2 1.9 213 214 A R H < S+ 0 0 80 -4,-2.0 -1,-0.2 2,-0.2 7,-0.2 0.906 108.7 51.0 -59.8 -41.2 -10.6 -8.0 3.9 214 215 A T H >< S+ 0 0 0 -4,-2.2 3,-2.0 2,-0.2 4,-0.4 0.957 108.3 50.6 -59.6 -54.3 -12.2 -10.2 6.5 215 216 A R H 3< S+ 0 0 49 -4,-2.6 -39,-0.6 1,-0.3 3,-0.3 0.910 120.3 37.1 -45.6 -44.9 -9.1 -12.5 6.5 216 217 A D T 3X S+ 0 0 79 -4,-2.5 4,-2.1 1,-0.2 -1,-0.3 0.200 85.2 112.8 -92.6 14.4 -6.9 -9.4 7.0 217 218 A G H <> S+ 0 0 0 -3,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.871 75.2 49.0 -64.7 -41.9 -9.3 -7.6 9.3 218 219 A G H > S+ 0 0 32 -4,-0.4 4,-1.9 -3,-0.3 3,-0.3 0.926 112.2 49.7 -56.7 -47.7 -7.2 -7.7 12.4 219 220 A A H > S+ 0 0 69 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.813 103.6 60.1 -66.5 -32.2 -4.1 -6.4 10.5 220 221 A E H X S+ 0 0 58 -4,-2.1 4,-1.7 -7,-0.2 -1,-0.2 0.920 106.5 46.0 -57.5 -44.1 -6.1 -3.5 9.0 221 222 A I H X S+ 0 0 0 -4,-1.4 4,-3.3 -3,-0.3 5,-0.4 0.944 111.3 52.6 -70.0 -44.1 -6.9 -2.1 12.4 222 223 A V H X S+ 0 0 63 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.917 107.6 53.6 -52.1 -41.1 -3.2 -2.6 13.5 223 224 A G H < S+ 0 0 54 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.840 114.1 40.2 -69.4 -32.7 -2.2 -0.7 10.4 224 225 A L H < S+ 0 0 51 -4,-1.7 -2,-0.2 -3,-0.3 -1,-0.2 0.911 122.7 38.4 -78.6 -47.8 -4.5 2.3 11.3 225 226 A L H < S- 0 0 17 -4,-3.3 2,-2.0 3,-0.2 -2,-0.2 0.861 81.6-171.1 -72.2 -34.7 -3.8 2.4 15.0 226 227 A K S < S+ 0 0 145 -4,-2.9 -1,-0.2 -5,-0.4 -4,-0.1 -0.371 74.5 52.3 76.0 -53.2 -0.1 1.6 14.7 227 228 A T S S+ 0 0 147 -2,-2.0 2,-0.3 -3,-0.1 -1,-0.2 0.525 117.5 10.4 -94.0 -7.1 0.6 1.1 18.5 228 229 A G S S- 0 0 34 -6,-0.2 -2,-0.2 -7,-0.2 -3,-0.2 -0.916 71.4-108.3-152.6-177.3 -2.1 -1.5 19.4 229 230 A S - 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0 0 46 -2,-0.3 4,-2.1 -3,-0.1 5,-0.1 -0.758 26.8-115.7-113.3 166.1 -47.3 27.8 43.6 1149 205 D Q H > S+ 0 0 85 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.844 116.0 58.1 -68.7 -32.4 -48.5 26.0 46.6 1150 206 D D H > S+ 0 0 92 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.891 107.2 46.9 -60.8 -42.3 -52.1 25.9 45.1 1151 207 D K H > S+ 0 0 96 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.926 110.8 51.4 -69.2 -45.0 -50.8 24.1 42.1 1152 208 D L H X S+ 0 0 2 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.905 108.3 53.3 -52.9 -45.2 -48.9 21.6 44.2 1153 209 D D H X S+ 0 0 85 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.880 108.6 48.5 -63.2 -40.0 -52.0 20.9 46.2 1154 210 D K H X S+ 0 0 123 -4,-1.7 4,-2.9 2,-0.2 -1,-0.2 0.884 110.6 51.3 -65.9 -39.0 -54.0 20.2 43.0 1155 211 D I H X S+ 0 0 16 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.923 110.2 49.7 -61.1 -42.9 -51.2 17.9 41.8 1156 212 D I H X S+ 0 0 26 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.928 113.0 46.2 -64.6 -43.1 -51.4 16.1 45.2 1157 213 D Q H X S+ 0 0 88 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.895 110.0 54.4 -65.4 -38.9 -55.2 15.8 44.9 1158 214 D R H < S+ 0 0 86 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.855 107.5 50.2 -61.7 -35.0 -54.8 14.6 41.3 1159 215 D T H >< S+ 0 0 1 -4,-1.9 3,-1.2 2,-0.2 -38,-0.3 0.906 108.0 52.9 -70.8 -42.2 -52.4 11.8 42.6 1160 216 D R H 3< S+ 0 0 51 -4,-2.2 -39,-0.6 1,-0.2 3,-0.3 0.931 119.4 35.2 -58.0 -39.7 -55.0 10.8 45.2 1161 217 D D T 3X S+ 0 0 82 -4,-2.3 4,-2.4 1,-0.2 3,-0.4 0.289 85.7 113.4 -94.8 10.5 -57.7 10.5 42.5 1162 218 D G H <> S+ 0 0 0 -3,-1.2 4,-1.2 1,-0.3 -1,-0.2 0.784 76.1 46.7 -60.2 -37.8 -55.3 9.2 39.8 1163 219 D G H > S+ 0 0 30 -3,-0.3 4,-2.3 -4,-0.3 12,-0.3 0.863 112.5 49.5 -69.1 -39.2 -56.8 5.7 39.4 1164 220 D A H > S+ 0 0 69 -3,-0.4 4,-2.9 1,-0.2 -2,-0.2 0.849 105.9 59.4 -70.3 -33.1 -60.4 7.0 39.3 1165 221 D E H X S+ 0 0 59 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.916 107.5 44.3 -57.7 -46.4 -59.4 9.5 36.6 1166 222 D I H X S+ 0 0 0 -4,-1.2 4,-3.3 2,-0.2 5,-0.3 0.928 112.3 51.8 -70.6 -44.4 -58.2 6.7 34.3 1167 223 D V H X S+ 0 0 62 -4,-2.3 4,-2.8 1,-0.2 6,-0.3 0.916 108.4 53.7 -53.5 -42.3 -61.4 4.7 35.1 1168 224 D G H < S+ 0 0 50 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.808 114.4 39.9 -66.5 -31.1 -63.4 7.8 34.2 1169 225 D L H < S+ 0 0 46 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.929 121.4 40.7 -77.5 -50.6 -61.6 8.1 30.8 1170 226 D L H < S- 0 0 19 -4,-3.3 2,-2.1 3,-0.2 -2,-0.2 0.854 82.4-172.1 -66.6 -35.6 -61.6 4.4 29.9 1171 227 D K S < S+ 0 0 133 -4,-2.8 -1,-0.2 -5,-0.3 -4,-0.1 -0.358 74.8 52.6 72.4 -52.6 -65.2 3.8 31.3 1172 228 D T S S+ 0 0 146 -2,-2.1 2,-0.3 -3,-0.1 -1,-0.2 0.376 118.7 3.4 -99.2 6.5 -65.1 0.0 30.9 1173 229 D G S S- 0 0 34 -6,-0.3 -2,-0.3 -7,-0.2 -3,-0.2 -0.958 70.2-100.4-164.4-169.8 -61.9 -0.7 32.8 1174 230 D S - 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