==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-FEB-02 1GV1 . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHLOROBIUM VIBRIOFORME; . AUTHOR B.DALHUS,M.SARINEN,U.H.SAUER,P.EKLUND,K.JOHANSSON, . 1192 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 917 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 120 10.1 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 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 88 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 138 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 425 35.7 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 4 0 0 0 0 4 4 1 11 1 0 2 8 2 0 2 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 8 8 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 . 7 7 4 4 0 0 0 0 3 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 . 2 4 0 0 0 0 0 2 0 2 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 64 0, 0.0 25,-1.9 0, 0.0 26,-1.6 0.000 360.0 360.0 360.0 109.2 37.5 26.6 89.6 2 2 A K E -a 27 0A 29 67,-0.2 69,-2.0 24,-0.2 70,-1.2 -0.903 360.0-172.4-109.2 137.3 38.4 30.0 88.1 3 3 A I E -ab 28 72A 0 24,-1.3 26,-2.2 -2,-0.4 2,-0.4 -0.995 9.2-161.4-137.2 133.1 37.2 30.8 84.5 4 4 A T E -ab 29 73A 0 68,-2.0 70,-2.2 -2,-0.4 2,-0.5 -0.902 0.5-165.5-113.9 139.4 38.0 33.6 82.2 5 5 A V E -ab 30 74A 0 24,-2.1 26,-1.9 -2,-0.4 2,-0.5 -0.992 14.0-146.9-125.6 120.9 35.9 34.6 79.1 6 6 A I E +ab 31 75A 4 68,-2.6 70,-1.2 -2,-0.5 71,-0.6 -0.787 63.0 32.8 -94.9 125.2 37.6 37.0 76.6 7 7 A G - 0 0 4 24,-3.5 2,-0.3 -2,-0.5 25,-0.2 0.503 62.6-135.0 101.2 117.3 35.3 39.4 74.7 8 8 A A + 0 0 7 4,-0.2 2,-0.2 22,-0.1 -1,-0.1 -0.192 63.4 115.2 -96.0 41.2 32.1 41.1 75.9 9 9 A G S >> S- 0 0 38 -2,-0.3 4,-1.9 1,-0.0 3,-0.6 -0.481 89.4 -78.5 -98.6 176.9 29.9 40.6 72.8 10 10 A N H 3> S+ 0 0 67 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.769 129.5 53.4 -46.4 -32.2 26.8 38.6 72.6 11 11 A V H 3> S+ 0 0 36 2,-0.1 4,-0.9 3,-0.1 -1,-0.2 0.915 113.8 37.8 -73.2 -44.2 28.8 35.3 72.4 12 12 A G H <> S+ 0 0 0 -3,-0.6 4,-3.0 2,-0.2 3,-0.3 0.957 116.0 49.1 -72.7 -53.4 31.0 35.8 75.5 13 13 A A H X S+ 0 0 0 -4,-1.9 4,-3.1 1,-0.3 5,-0.2 0.946 112.3 49.4 -51.3 -53.1 28.5 37.4 77.9 14 14 A T H X S+ 0 0 16 -4,-1.2 4,-1.7 -5,-0.4 -1,-0.3 0.817 112.7 48.7 -58.1 -30.7 25.9 34.7 77.1 15 15 A T H X S+ 0 0 0 -4,-0.9 4,-1.6 -3,-0.3 -1,-0.2 0.898 112.3 48.0 -76.4 -38.8 28.6 32.1 77.8 16 16 A A H X S+ 0 0 1 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.949 112.5 48.4 -64.3 -50.7 29.7 33.8 81.1 17 17 A F H X S+ 0 0 23 -4,-3.1 4,-3.1 1,-0.2 5,-0.2 0.956 111.5 48.7 -55.4 -55.4 26.1 34.1 82.3 18 18 A R H X S+ 0 0 18 -4,-1.7 4,-1.3 -5,-0.2 -1,-0.2 0.821 109.7 52.9 -57.8 -33.7 25.2 30.5 81.5 19 19 A I H <>S+ 0 0 0 -4,-1.6 5,-1.3 2,-0.2 6,-0.3 0.946 112.6 44.3 -66.7 -45.9 28.3 29.2 83.2 20 20 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.932 111.2 53.8 -61.8 -47.4 27.5 31.2 86.4 21 21 A D H 3<5S+ 0 0 33 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.779 108.3 50.5 -59.9 -28.0 23.8 30.1 86.3 22 22 A K T 3<5S- 0 0 88 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.422 108.3-123.0 -92.0 0.7 24.9 26.4 86.1 23 23 A K T < 5 + 0 0 80 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.982 66.0 138.1 56.3 60.6 27.2 26.6 89.1 24 24 A L < + 0 0 13 -5,-1.3 2,-0.3 1,-0.2 -4,-0.1 0.390 64.5 32.9-114.3 -0.6 30.3 25.4 87.1 25 25 A A - 0 0 10 -6,-0.3 -1,-0.2 -5,-0.2 -23,-0.2 -0.989 55.9-150.9-152.6 153.5 32.7 27.9 88.6 26 26 A R S S+ 0 0 104 -25,-1.9 31,-2.5 -2,-0.3 2,-0.3 0.809 92.3 27.7 -93.1 -37.7 33.3 29.8 91.9 27 27 A E E -ac 2 57A 68 -26,-1.6 -24,-1.3 29,-0.2 2,-0.3 -0.943 67.9-177.0-125.4 147.2 34.9 32.8 90.3 28 28 A L E -ac 3 58A 1 29,-2.4 31,-1.9 -2,-0.3 2,-0.4 -0.987 7.3-161.8-147.1 132.3 34.4 34.2 86.8 29 29 A V E -ac 4 59A 2 -26,-2.2 -24,-2.1 -2,-0.3 2,-0.6 -0.948 3.6-161.1-118.4 137.3 36.1 37.1 85.0 30 30 A L E -ac 5 60A 1 29,-3.6 31,-3.1 -2,-0.4 2,-0.4 -0.955 20.7-179.1-118.4 111.7 34.7 38.9 81.9 31 31 A L E +ac 6 61A 3 -26,-1.9 -24,-3.5 -2,-0.6 2,-0.3 -0.923 12.3 153.4-122.0 136.9 37.4 40.9 80.0 32 32 A D - 0 0 36 29,-2.1 -2,-0.0 -2,-0.4 -26,-0.0 -0.971 47.1-118.3-150.4 160.3 37.4 43.1 76.9 33 33 A V S S+ 0 0 138 -2,-0.3 29,-0.1 5,-0.0 -1,-0.1 0.776 85.2 94.0 -74.1 -26.8 39.5 45.9 75.6 34 34 A V S S- 0 0 51 1,-0.1 -2,-0.2 2,-0.0 0, 0.0 -0.052 78.8-117.4 -60.2 167.3 36.6 48.4 75.6 35 35 A E S S+ 0 0 139 2,-0.1 4,-0.4 1,-0.1 -3,-0.1 0.975 88.0 1.9 -74.7 -87.6 35.9 50.8 78.5 36 36 A G S > S+ 0 0 9 1077,-0.4 4,-2.8 1,-0.2 1078,-0.3 0.659 106.6 86.3 -82.8 -14.7 32.6 50.3 80.4 37 37 A I H > S+ 0 0 34 1076,-0.3 4,-2.1 1,-0.2 5,-0.3 0.877 93.0 40.7 -55.1 -49.0 31.1 47.4 78.5 38 38 A P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.865 115.2 54.5 -71.4 -29.1 32.6 44.5 80.5 39 39 A Q H > S+ 0 0 53 -4,-0.4 4,-2.1 2,-0.2 21,-0.2 0.957 112.3 42.6 -63.7 -50.9 32.1 46.4 83.7 40 40 A G H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.3 0.926 115.1 45.6 -63.6 -50.2 28.4 46.9 83.1 41 41 A K H X S+ 0 0 24 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.871 113.4 53.5 -63.3 -34.7 27.5 43.4 81.8 42 42 A G H X S+ 0 0 0 -4,-1.6 4,-1.3 -5,-0.3 -1,-0.2 0.929 111.3 43.3 -64.4 -47.1 29.5 41.9 84.6 43 43 A L H >X S+ 0 0 32 -4,-2.1 4,-2.8 2,-0.2 3,-0.8 0.962 113.3 49.9 -63.2 -55.7 27.7 43.9 87.4 44 44 A D H 3< S+ 0 0 2 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.826 110.7 54.0 -52.9 -31.4 24.2 43.4 85.9 45 45 A M H >< S+ 0 0 0 -4,-1.4 3,-0.6 -5,-0.3 -1,-0.3 0.826 109.6 45.4 -71.8 -35.9 25.1 39.7 85.8 46 46 A Y H X< S+ 0 0 50 -4,-1.3 3,-2.7 -3,-0.8 -2,-0.2 0.874 101.7 65.3 -74.6 -41.6 26.1 39.6 89.4 47 47 A E T 3< S+ 0 0 0 -4,-2.8 4,-0.3 1,-0.3 -1,-0.2 0.413 94.2 65.3 -62.4 3.2 22.9 41.4 90.5 48 48 A T T <> S+ 0 0 0 -3,-0.6 4,-2.8 -5,-0.2 5,-0.3 0.531 71.3 94.3-101.8 -12.1 21.1 38.3 89.2 49 49 A G H <>>S+ 0 0 1 -3,-2.7 4,-2.0 1,-0.2 5,-1.2 0.859 82.1 54.5 -46.1 -45.7 22.6 36.1 91.9 50 50 A P H 45S+ 0 0 1 0, 0.0 -1,-0.2 0, 0.0 3,-0.2 0.970 115.0 36.7 -54.5 -60.4 19.5 36.6 94.1 51 51 A V H 45S+ 0 0 11 -4,-0.3 -2,-0.2 1,-0.2 -3,-0.1 0.896 122.2 44.0 -59.9 -47.1 16.9 35.5 91.5 52 52 A G H <5S- 0 0 14 -4,-2.8 -1,-0.2 2,-0.1 -3,-0.2 0.681 102.4-128.3 -75.9 -21.4 19.0 32.8 89.9 53 53 A L T <5 + 0 0 39 -4,-2.0 2,-0.3 -5,-0.3 -4,-0.1 0.869 63.1 122.7 76.0 39.5 20.3 31.2 93.2 54 54 A F < - 0 0 2 -5,-1.2 -1,-0.3 -6,-0.1 1004,-0.2 -0.950 47.6-158.1-130.3 152.2 24.0 31.2 92.5 55 55 A D + 0 0 37 -2,-0.3 -9,-0.0 784,-0.1 -1,-0.0 0.119 37.0 146.4-117.8 23.1 26.9 32.8 94.4 56 56 A T - 0 0 7 -36,-0.2 2,-0.6 1,-0.1 -29,-0.2 -0.304 51.4-121.8 -61.9 136.4 29.6 33.0 91.8 57 57 A K E -c 27 0A 133 -31,-2.5 -29,-2.4 2,-0.0 2,-0.5 -0.715 35.3-168.0 -81.3 122.6 32.0 36.0 92.0 58 58 A I E +c 28 0A 17 -2,-0.6 2,-0.4 -31,-0.2 -29,-0.2 -0.955 12.1 173.8-121.5 129.4 31.7 37.9 88.8 59 59 A T E -c 29 0A 66 -31,-1.9 -29,-3.6 -2,-0.5 2,-0.5 -0.994 18.0-154.9-136.8 134.1 33.9 40.7 87.5 60 60 A G E +c 30 0A 12 -2,-0.4 2,-0.3 -21,-0.2 -29,-0.2 -0.906 32.7 164.4-104.9 130.6 34.1 42.6 84.2 61 61 A S E -c 31 0A 13 -31,-3.1 -29,-2.1 -2,-0.5 3,-0.0 -0.909 51.3-152.1-146.8 172.2 37.5 44.1 83.4 62 62 A N S S+ 0 0 53 -2,-0.3 2,-0.6 -31,-0.2 -31,-0.1 0.356 79.9 89.2-116.7 -7.1 40.0 45.7 81.1 63 63 A D > - 0 0 89 1,-0.1 3,-2.2 2,-0.0 4,-0.2 -0.868 62.5-155.5-104.2 114.5 43.1 44.4 83.0 64 64 A Y G > S+ 0 0 45 -2,-0.6 3,-1.9 1,-0.3 -1,-0.1 0.667 88.0 79.0 -59.1 -17.9 44.5 41.0 82.2 65 65 A A G > S+ 0 0 45 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.791 80.8 69.4 -62.1 -25.0 45.9 40.8 85.7 66 66 A D G < S+ 0 0 67 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.608 89.6 61.6 -69.0 -11.5 42.4 39.8 86.8 67 67 A T G X S+ 0 0 2 -3,-1.9 3,-1.1 -4,-0.2 -1,-0.3 0.366 73.3 147.6 -97.4 6.8 42.7 36.5 85.0 68 68 A A T < + 0 0 29 -3,-1.4 41,-0.2 1,-0.2 -3,-0.0 -0.064 68.9 3.0 -47.6 134.7 45.6 35.2 87.1 69 69 A D T 3 S+ 0 0 133 39,-2.1 -1,-0.2 1,-0.2 -67,-0.2 0.786 83.2 174.2 57.6 37.6 45.7 31.4 87.7 70 70 A S < - 0 0 6 -3,-1.1 41,-0.2 1,-0.1 -1,-0.2 -0.482 27.9-153.5 -74.2 143.4 42.6 30.6 85.7 71 71 A D S S+ 0 0 76 -69,-2.0 42,-1.2 1,-0.3 2,-0.3 0.728 82.6 20.8 -84.9 -27.0 41.8 26.8 85.2 72 72 A I E -bd 3 113A 3 -70,-1.2 -68,-2.0 40,-0.2 2,-0.4 -0.996 66.1-165.2-145.4 136.8 40.0 27.4 81.9 73 73 A V E -bd 4 114A 2 40,-2.2 42,-2.3 -2,-0.3 2,-0.5 -0.986 4.0-161.8-126.7 137.4 40.1 30.2 79.4 74 74 A I E -bd 5 115A 0 -70,-2.2 -68,-2.6 -2,-0.4 2,-0.5 -0.971 6.1-155.3-122.7 119.7 37.6 30.7 76.6 75 75 A I E +bd 6 116A 1 40,-2.4 42,-1.8 -2,-0.5 -68,-0.1 -0.821 33.1 144.8 -99.5 125.8 38.4 32.9 73.6 76 76 A T > + 0 0 17 -70,-1.2 3,-0.6 -2,-0.5 43,-0.2 0.484 35.2 116.5-129.8 -17.2 35.6 34.6 71.6 77 77 A A T 3 + 0 0 23 -71,-0.6 2,-0.4 1,-0.2 40,-0.1 -0.094 56.7 57.1 -51.1 157.2 37.2 37.9 70.6 78 78 A G T 3 S- 0 0 21 40,-0.1 -1,-0.2 19,-0.1 40,-0.1 -0.660 85.3-126.6 124.3 -78.0 37.6 38.4 66.9 79 79 A L < - 0 0 130 -3,-0.6 3,-0.1 -2,-0.4 15,-0.1 0.301 17.0-100.6 97.5 138.5 34.2 38.0 65.1 80 80 A P S S- 0 0 46 0, 0.0 2,-0.2 0, 0.0 14,-0.1 0.955 78.8 -45.1 -47.9 -80.6 33.0 35.8 62.2 81 81 A R - 0 0 113 9,-0.0 4,-0.1 2,-0.0 3,-0.1 -0.597 47.7-131.8-170.1 101.2 32.9 37.9 59.0 82 82 A K > - 0 0 127 -2,-0.2 3,-1.2 -3,-0.1 139,-0.1 -0.326 44.5 -98.5 -57.4 128.5 31.5 41.4 58.5 83 83 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.248 110.2 22.8 -52.9 128.4 29.3 41.4 55.4 84 84 A G T 3 S+ 0 0 80 1,-0.3 2,-0.3 -3,-0.1 -2,-0.1 0.640 97.8 132.5 86.5 17.2 31.1 42.8 52.3 85 85 A M < - 0 0 28 -3,-1.2 -1,-0.3 -4,-0.1 5,-0.1 -0.820 60.0-108.2-107.1 142.9 34.4 41.8 53.9 86 86 A T > - 0 0 84 -2,-0.3 4,-1.1 1,-0.1 5,-0.1 -0.282 17.5-132.0 -64.9 147.3 37.3 40.0 52.2 87 87 A R H > S+ 0 0 204 1,-0.2 4,-0.9 2,-0.2 -1,-0.1 0.871 111.7 40.4 -68.9 -38.0 38.1 36.4 53.2 88 88 A E H 4 S+ 0 0 84 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.705 106.9 66.0 -81.4 -20.3 41.8 37.2 53.6 89 89 A D H > S+ 0 0 76 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.812 107.1 40.6 -68.7 -31.3 41.0 40.5 55.2 90 90 A L H X S+ 0 0 12 -4,-1.1 4,-1.6 2,-0.2 5,-0.4 0.721 104.0 65.0 -89.0 -25.1 39.5 38.6 58.1 91 91 A L H < S+ 0 0 6 -4,-0.9 4,-0.3 1,-0.2 -1,-0.2 0.617 106.6 48.4 -72.0 -10.4 42.3 36.0 58.2 92 92 A M H > S+ 0 0 101 -4,-0.5 4,-2.2 3,-0.1 5,-0.2 0.905 111.1 43.0 -91.6 -56.5 44.5 38.9 59.1 93 93 A K H X S+ 0 0 127 -4,-1.2 4,-2.3 2,-0.2 5,-0.2 0.965 119.3 43.0 -54.1 -59.5 42.5 40.7 61.9 94 94 A N H X S+ 0 0 4 -4,-1.6 4,-3.5 1,-0.2 5,-0.3 0.918 113.1 50.6 -56.1 -50.0 41.6 37.5 63.7 95 95 A A H > S+ 0 0 2 -5,-0.4 4,-1.5 -4,-0.3 -1,-0.2 0.873 114.3 46.3 -57.9 -37.8 45.0 35.8 63.4 96 96 A G H X S+ 0 0 34 -4,-2.2 4,-0.5 2,-0.2 -1,-0.2 0.845 115.8 46.2 -72.0 -33.7 46.6 39.0 64.8 97 97 A I H X S+ 0 0 52 -4,-2.3 4,-2.1 -5,-0.2 3,-0.4 0.906 111.0 50.6 -74.0 -45.2 44.0 39.2 67.6 98 98 A V H X S+ 0 0 0 -4,-3.5 4,-2.0 1,-0.2 5,-0.2 0.857 110.4 48.7 -63.3 -39.0 44.1 35.6 68.6 99 99 A K H X S+ 0 0 76 -4,-1.5 4,-0.8 -5,-0.3 -1,-0.2 0.688 111.9 51.1 -77.7 -15.3 47.9 35.5 68.9 100 100 A E H X S+ 0 0 117 -4,-0.5 4,-2.3 -3,-0.4 -2,-0.2 0.855 110.5 46.0 -86.3 -39.1 47.8 38.7 71.0 101 101 A V H X S+ 0 0 7 -4,-2.1 4,-2.4 2,-0.2 5,-0.3 0.966 113.6 48.9 -65.6 -53.0 45.1 37.5 73.5 102 102 A T H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.883 110.1 54.3 -53.0 -40.5 46.9 34.2 74.0 103 103 A D H < S+ 0 0 54 -4,-0.8 4,-0.5 -5,-0.2 3,-0.3 0.963 109.8 45.7 -58.5 -54.5 50.1 36.1 74.5 104 104 A N H >< S+ 0 0 51 -4,-2.3 3,-0.8 1,-0.2 -2,-0.2 0.855 112.1 48.0 -61.2 -40.9 48.7 38.3 77.2 105 105 A I H >X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 3,-1.8 0.768 100.3 63.3 -77.8 -20.6 46.9 35.6 79.3 106 106 A M T 3< S+ 0 0 48 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.674 91.5 71.1 -73.3 -11.4 49.9 33.2 79.4 107 107 A K T <4 S+ 0 0 136 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.597 114.2 22.4 -75.5 -10.7 51.5 36.0 81.3 108 108 A H T <4 S+ 0 0 71 -3,-1.8 -39,-2.1 1,-0.2 2,-0.5 0.569 119.4 54.2-130.7 -18.3 49.2 35.2 84.2 109 109 A S < - 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0 0 79 0, 0.0 4,-1.1 0, 0.0 5,-0.1 -0.272 36.1-114.6 -65.7 155.5 25.1 51.4 110.9 1093 198 D A H >> S+ 0 0 78 1,-0.2 4,-1.8 2,-0.2 3,-0.6 0.922 115.2 41.3 -57.9 -50.9 22.1 53.5 109.9 1094 199 D E H 3> S+ 0 0 134 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.805 108.8 60.4 -71.2 -26.6 24.0 55.9 107.5 1095 200 D T H 3> S+ 0 0 29 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.783 109.8 44.8 -67.9 -24.7 25.9 52.9 106.1 1096 201 D I H < S+ 0 0 4 -4,-0.8 3,-0.7 -3,-0.4 4,-0.3 0.861 105.6 52.8 -70.6 -35.0 19.5 51.1 94.8 1104 209 D R H 3< S+ 0 0 52 -4,-1.7 -34,-0.6 1,-0.2 3,-0.4 0.943 118.8 35.1 -63.8 -48.2 17.5 54.2 93.6 1105 210 D N T >X S+ 0 0 94 -4,-1.9 3,-0.7 1,-0.2 4,-0.7 0.257 87.9 116.0 -88.8 11.0 20.1 55.1 91.0 1106 211 D G H X> S+ 0 0 0 -3,-0.7 4,-1.0 1,-0.2 3,-0.7 0.836 74.2 46.4 -49.0 -44.4 20.7 51.4 90.3 1107 212 D G H 3> S+ 0 0 35 -3,-0.4 4,-1.1 -4,-0.3 12,-0.3 0.783 109.5 53.6 -73.1 -27.5 19.4 51.4 86.7 1108 213 D A H <> S+ 0 0 61 -3,-0.7 4,-0.6 2,-0.2 -1,-0.2 0.461 100.9 62.6 -84.9 -2.9 21.3 54.6 85.7 1109 214 D E H X S+ 0 0 0 -4,-1.0 4,-2.0 1,-0.2 3,-0.8 0.902 112.3 53.0 -62.3 -43.2 24.7 50.2 84.4 1111 216 D V H 3X S+ 0 0 56 -4,-1.1 4,-1.0 1,-0.2 -1,-0.2 0.835 100.4 62.3 -61.1 -35.0 23.7 52.7 81.7 1112 217 D E H 3< S+ 0 0 148 -4,-0.6 -1,-0.2 2,-0.2 -2,-0.2 0.820 111.3 38.0 -61.4 -32.2 26.7 54.8 82.7 1113 218 D H H << S+ 0 0 63 -4,-0.9 -1077,-0.4 -3,-0.8 -1076,-0.3 0.960 110.6 52.8 -83.1 -62.9 29.0 51.9 81.8 1114 219 D L H < S- 0 0 10 -4,-2.0 2,-2.8 -1078,-0.3 -2,-0.2 0.635 85.0-154.3 -50.6 -15.8 27.5 50.4 78.6 1115 220 D K S < S+ 0 0 140 -4,-1.0 2,-0.4 -5,-0.2 -1,-0.2 -0.001 76.4 47.9 64.3 -37.1 27.5 53.9 77.1 1116 221 D Q S S- 0 0 138 -2,-2.8 2,-0.2 2,-0.0 -3,-0.0 -0.997 107.7 -2.8-135.2 137.6 24.6 52.6 75.0 1117 222 D G S S- 0 0 58 -2,-0.4 2,-0.3 2,-0.0 -2,-0.1 -0.574 77.4 -83.3 91.6-151.3 21.5 50.6 75.9 1118 223 D S - 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0 0 32 -12,-2.2 2,-0.6 -2,-0.3 -2,-0.0 -0.921 10.7-164.2-109.9 120.0 -0.4 42.0 101.4 1175 280 D E - 0 0 118 -2,-0.6 2,-0.3 -14,-0.1 -14,-0.0 -0.898 16.2-171.6-101.8 122.1 -0.9 45.3 103.4 1176 281 D I - 0 0 17 -2,-0.6 2,-0.8 -14,-0.0 -24,-0.0 -0.843 29.7 -97.2-120.5 157.9 1.9 45.9 105.8 1177 282 D N - 0 0 98 -2,-0.3 2,-0.2 -385,-0.0 -2,-0.0 -0.569 41.4-179.8 -75.7 103.2 2.6 48.4 108.6 1178 283 D L - 0 0 20 -2,-0.8 2,-0.1 1,-0.1 -102,-0.0 -0.661 26.1-118.3 -97.0 156.1 4.8 51.2 107.4 1179 284 D D > - 0 0 82 -2,-0.2 4,-2.5 1,-0.0 5,-0.4 -0.341 40.8 -82.8 -86.5 176.5 5.9 54.0 109.8 1180 285 D Q H > S+ 0 0 176 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.908 125.0 43.3 -42.2 -68.3 5.0 57.7 109.4 1181 286 D A H > S+ 0 0 62 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.839 117.6 45.4 -51.9 -41.5 7.7 58.7 106.9 1182 287 D D H > S+ 0 0 31 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.935 112.3 47.2 -71.5 -48.8 7.4 55.6 104.7 1183 288 D L H X S+ 0 0 55 -4,-2.5 4,-1.9 1,-0.2 5,-0.2 0.874 109.7 57.1 -61.0 -36.3 3.6 55.4 104.4 1184 289 D D H X S+ 0 0 95 -4,-2.1 4,-1.5 -5,-0.4 -1,-0.2 0.940 107.4 46.4 -60.0 -49.2 3.6 59.2 103.6 1185 290 D L H X S+ 0 0 64 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.917 108.2 56.1 -58.9 -47.5 6.0 58.7 100.6 1186 291 D L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.3 -1,-0.2 0.888 110.9 44.3 -53.6 -42.9 4.0 55.7 99.3 1187 292 D Q H X S+ 0 0 73 -4,-1.9 4,-0.7 1,-0.2 -1,-0.3 0.783 112.2 54.1 -73.2 -25.8 0.9 57.9 99.2 1188 293 D K H X S+ 0 0 96 -4,-1.5 4,-1.0 -5,-0.2 -2,-0.2 0.791 108.3 49.3 -77.0 -28.9 3.0 60.7 97.7 1189 294 D S H X S+ 0 0 13 -4,-2.4 4,-1.0 1,-0.2 3,-0.3 0.925 105.6 54.7 -74.8 -46.9 4.2 58.4 94.9 1190 295 D A H X S+ 0 0 5 -4,-2.0 4,-1.1 1,-0.2 -1,-0.2 0.738 103.0 62.2 -59.4 -22.7 0.7 57.1 94.0 1191 296 D K H X S+ 0 0 153 -4,-0.7 4,-1.3 2,-0.2 3,-0.4 0.943 95.7 52.8 -70.1 -52.1 -0.3 60.8 93.5 1192 297 D I H X S+ 0 0 85 -4,-1.0 4,-0.5 -3,-0.3 -1,-0.2 0.822 105.1 61.4 -54.8 -29.7 2.0 61.8 90.7 1193 298 D V H >< S+ 0 0 13 -4,-1.0 3,-1.5 1,-0.2 -1,-0.2 0.941 104.1 44.2 -62.8 -49.6 0.6 58.8 88.8 1194 299 D D H >< S+ 0 0 113 -4,-1.1 3,-0.7 -3,-0.4 -1,-0.2 0.710 105.5 66.8 -67.6 -18.7 -3.0 60.1 88.8 1195 300 D E H 3< S+ 0 0 134 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.679 113.2 29.5 -74.2 -19.1 -1.4 63.4 87.8 1196 301 D N T << 0 0 77 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.034 360.0 360.0-129.2 25.3 -0.4 61.8 84.5 1197 302 D C < 0 0 68 -3,-0.7 -1,-0.1 -5,-0.0 -2,-0.1 -0.232 360.0 360.0-141.9 360.0 -3.1 59.2 84.0