==== 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 OXO-ACID-LYASE 27-JAN-84 1CTS . COMPND 2 MOLECULE: CITRATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR S.REMINGTON,G.WIEGAND,R.HUBER . 437 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20901.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 305 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 15 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 44.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.7 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 1 0 1 4 3 1 1 1 2 2 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 A 0 0 140 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-138.3 94.8 39.1 48.9 2 2 A S + 0 0 61 103,-0.1 2,-0.3 2,-0.0 0, 0.0 -0.950 360.0 104.2-168.6 158.9 91.5 40.8 48.5 3 3 A S - 0 0 54 -2,-0.3 2,-0.3 105,-0.0 103,-0.2 -0.961 50.1-104.8 170.3-151.1 87.6 40.7 48.8 4 4 A T - 0 0 62 101,-0.3 105,-0.1 -2,-0.3 -2,-0.0 -0.778 42.2-114.1-174.4 139.2 84.6 41.9 50.8 5 5 A N > - 0 0 78 -2,-0.3 2,-1.3 1,-0.2 3,-1.1 0.160 21.3-157.6 -94.4 33.7 83.0 39.4 53.1 6 6 A L T >> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 3,-0.6 -0.277 92.5 51.2 38.9 -76.3 79.4 38.4 51.9 7 7 A K H 3> S+ 0 0 41 -2,-1.3 4,-2.9 1,-0.2 -1,-0.3 0.921 111.0 50.8 -44.8 -50.6 78.1 37.1 55.2 8 8 A D H <> S+ 0 0 102 -3,-1.1 4,-0.6 1,-0.2 -1,-0.2 0.711 112.5 46.3 -62.2 -24.7 79.3 40.5 56.8 9 9 A I H <> S+ 0 0 26 -3,-0.6 4,-1.9 2,-0.2 3,-0.5 0.894 112.5 47.6 -81.6 -42.9 77.5 42.4 54.1 10 10 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.3 -2,-0.2 0.890 105.1 62.8 -68.0 -33.7 74.4 40.5 54.4 11 11 A A H < S+ 0 0 43 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.792 109.1 41.5 -58.2 -31.7 74.8 41.0 58.2 12 12 A D H X S+ 0 0 118 -4,-0.6 4,-0.5 -3,-0.5 -1,-0.3 0.808 111.4 52.0 -84.2 -42.9 74.4 44.7 57.5 13 13 A L H X S+ 0 0 25 -4,-1.9 4,-1.9 1,-0.2 3,-0.2 0.711 96.3 76.1 -65.4 -32.2 71.6 44.6 54.9 14 14 A I H X S+ 0 0 5 -4,-2.2 4,-2.3 1,-0.2 3,-0.2 0.927 90.5 45.9 -53.4 -56.1 69.4 42.5 57.2 15 15 A P H > S+ 0 0 74 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.787 110.5 56.5 -60.1 -28.0 68.2 44.9 59.8 16 16 A K H X S+ 0 0 148 -4,-0.5 4,-1.6 -3,-0.2 -2,-0.2 0.961 112.5 38.0 -76.0 -39.2 67.3 47.4 57.2 17 17 A E H X S+ 0 0 60 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.816 112.6 62.4 -71.3 -29.3 65.0 45.1 55.2 18 18 A Q H X S+ 0 0 73 -4,-2.3 4,-0.7 1,-0.2 -2,-0.2 0.844 108.5 39.0 -65.9 -38.7 63.8 43.7 58.5 19 19 A A H X S+ 0 0 43 -4,-1.9 4,-2.6 2,-0.2 5,-0.3 0.792 108.9 61.6 -70.1 -49.9 62.4 47.1 59.6 20 20 A R H X S+ 0 0 181 -4,-1.6 4,-1.1 1,-0.3 -2,-0.2 0.752 109.1 44.4 -53.4 -32.1 61.0 48.0 56.1 21 21 A I H X S+ 0 0 33 -4,-1.2 4,-2.3 2,-0.2 -1,-0.3 0.814 108.5 58.4 -86.4 -25.8 58.9 44.9 56.4 22 22 A K H X S+ 0 0 146 -4,-0.7 4,-0.6 1,-0.2 -2,-0.2 0.916 112.1 38.0 -70.1 -36.8 57.9 45.8 60.0 23 23 A T H X S+ 0 0 70 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.845 114.6 52.9 -78.5 -43.7 56.4 49.2 59.1 24 24 A F H >X S+ 0 0 122 -4,-1.1 4,-1.1 -5,-0.3 3,-0.6 0.999 115.0 43.0 -54.5 -54.7 54.9 48.1 55.9 25 25 A R H 3< S+ 0 0 176 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.589 111.8 57.9 -65.7 -16.3 53.2 45.4 57.8 26 26 A Q H 3< S+ 0 0 151 -4,-0.6 -1,-0.3 3,-0.1 -2,-0.2 0.931 118.4 23.1 -72.1 -50.7 52.4 47.8 60.6 27 27 A Q H X< S+ 0 0 133 -4,-2.6 3,-0.5 -3,-0.6 -2,-0.2 0.983 136.9 14.5 -88.1 -76.3 50.5 50.2 58.6 28 28 A H G >< S+ 0 0 86 -4,-1.1 3,-2.6 -5,-0.3 -1,-0.2 0.111 91.5 116.3 -81.8 0.4 48.9 49.0 55.4 29 29 A G G 3 S+ 0 0 34 -5,-0.5 -1,-0.2 1,-0.3 -4,-0.1 0.850 73.8 47.4 -51.7 -30.8 49.5 45.5 56.5 30 30 A N G < S+ 0 0 160 -3,-0.5 -1,-0.3 -4,-0.2 -2,-0.1 0.416 79.0 128.5 -88.4 2.2 45.8 44.6 56.6 31 31 A T < - 0 0 89 -3,-2.6 2,-0.5 1,-0.1 -3,-0.0 -0.473 69.4-115.4 -66.4 122.9 45.2 46.2 53.2 32 32 A V - 0 0 120 1,-0.1 -1,-0.1 0, 0.0 3,-0.1 -0.686 30.6-172.1 -67.7 116.0 43.4 43.4 51.4 33 33 A V - 0 0 105 -2,-0.5 2,-0.3 1,-0.2 16,-0.2 0.241 56.8 -40.5-110.4 36.8 45.4 42.3 48.5 34 34 A G - 0 0 49 14,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.920 53.8 -96.2 143.9 178.9 42.8 40.0 46.9 35 35 A Q - 0 0 167 -2,-0.3 2,-0.3 -3,-0.1 14,-0.1 -0.935 20.3-136.4-126.5 163.1 40.1 37.4 47.1 36 36 A I - 0 0 110 -2,-0.3 2,-0.3 12,-0.1 11,-0.0 -0.910 14.8-156.7-123.0 143.9 39.7 33.6 46.8 37 37 A T > - 0 0 72 -2,-0.3 4,-1.5 1,-0.0 5,-0.2 -0.937 31.0-118.6-117.6 146.5 37.0 31.6 44.9 38 38 A V H > S+ 0 0 55 -2,-0.3 4,-0.5 1,-0.2 392,-0.0 0.653 120.1 53.5 -49.4 -22.4 35.7 28.1 45.3 39 39 A D H >> S+ 0 0 125 2,-0.2 3,-1.2 1,-0.2 4,-0.7 0.955 103.1 51.1 -90.8 -40.5 37.0 27.6 41.9 40 40 A M H 34>S+ 0 0 37 1,-0.3 5,-2.2 2,-0.2 6,-0.8 0.620 105.0 61.1 -57.8 -32.8 40.6 28.9 42.5 41 41 A M H 3<5S+ 0 0 82 -4,-1.5 3,-0.3 1,-0.2 -1,-0.3 0.755 111.7 35.6 -79.5 -19.8 40.7 26.4 45.4 42 42 A Y H <<5S+ 0 0 124 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.455 106.0 77.3 -93.2 -12.8 40.2 23.5 43.0 43 43 A G T ><5S- 0 0 16 -4,-0.7 3,-1.1 3,-0.1 -1,-0.2 -0.096 118.9-101.7 -94.0 37.3 42.3 25.5 40.5 44 44 A G T 3 5S- 0 0 75 -3,-0.3 -3,-0.2 1,-0.3 3,-0.2 0.716 85.3 -50.2 47.8 28.2 45.6 24.5 42.2 45 45 A M T > > -A 63 0A 39 4,-2.8 4,-2.1 -2,-0.8 3,-1.3 -0.816 5.6-157.1 -89.9 109.4 57.9 41.6 34.4 60 60 A P T 34 S+ 0 0 40 0, 0.0 264,-2.0 0, 0.0 265,-0.6 0.825 94.1 38.3 -57.8 -28.8 55.2 41.2 31.7 61 61 A D T 34 S+ 0 0 82 262,-0.2 262,-0.1 263,-0.2 -2,-0.0 0.494 131.0 28.3 -88.3 -17.4 56.8 43.9 29.4 62 62 A E T <4 S- 0 0 66 -3,-1.3 9,-0.2 1,-0.3 -1,-0.1 0.430 97.6-119.9-137.7 17.3 60.3 42.8 30.1 63 63 A G E < -A 59 0A 0 -4,-2.1 -4,-2.8 262,-0.1 2,-0.4 -0.432 68.7 -14.5 80.1-143.8 60.7 39.1 31.0 64 64 A I E -A 58 0A 3 -6,-0.2 7,-1.7 -2,-0.1 2,-0.4 -0.749 60.3-155.3 -99.3 144.8 62.2 38.1 34.5 65 65 A R E -AB 57 70A 61 -8,-2.2 -8,-2.0 -2,-0.4 5,-0.3 -0.935 18.6-155.6-113.8 134.8 64.0 40.5 36.8 66 66 A F S S- 0 0 5 3,-2.0 2,-0.2 -2,-0.4 4,-0.2 0.191 97.2 -30.0 -97.4 29.7 66.6 39.7 39.5 67 67 A R S S- 0 0 163 2,-0.6 -10,-0.2 -10,-0.2 -2,-0.2 -0.629 116.7 -51.3 169.1 -83.0 65.6 43.0 41.2 68 68 A G S S+ 0 0 17 -2,-0.2 2,-0.3 2,-0.1 5,-0.1 0.308 119.1 108.4-145.9 -15.8 64.5 45.3 38.5 69 69 A Y - 0 0 40 -4,-0.1 -3,-2.0 4,-0.1 -2,-0.6 -0.461 62.1-167.2 -57.4 111.0 67.7 44.4 37.0 70 70 A S B >> -B 65 0A 5 -2,-0.3 4,-2.0 -5,-0.3 3,-1.2 -0.735 35.9 -73.3 -94.4 173.6 66.3 42.3 34.2 71 71 A I H 3> S+ 0 0 5 -7,-1.7 4,-1.5 -2,-0.3 3,-0.3 0.684 127.6 45.6 -12.6 -79.6 67.9 39.9 31.8 72 72 A P H 3> S+ 0 0 65 0, 0.0 4,-1.1 0, 0.0 -1,-0.3 0.807 111.3 51.8 -57.6 -30.9 69.6 42.4 29.6 73 73 A E H <> S+ 0 0 69 -3,-1.2 4,-2.9 1,-0.2 -2,-0.2 0.930 105.5 57.3 -77.1 -32.3 71.1 44.4 32.5 74 74 A C H X S+ 0 0 3 -4,-2.0 4,-1.8 -3,-0.3 -1,-0.2 0.877 100.4 54.1 -54.8 -48.4 72.5 41.3 34.1 75 75 A Q H < S+ 0 0 42 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.921 117.5 39.5 -62.5 -32.1 74.6 40.2 31.1 76 76 A K H < S+ 0 0 150 -4,-1.1 -1,-0.3 -3,-0.1 -2,-0.2 0.893 124.3 36.0 -65.3 -65.6 76.2 43.6 31.1 77 77 A M H < S+ 0 0 96 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.991 93.8 85.3 -72.4 -52.6 76.5 44.2 34.7 78 78 A L S < S- 0 0 0 -4,-1.8 25,-0.1 -5,-0.2 14,-0.1 -0.109 93.4 -99.3 -52.8 123.3 77.3 40.8 36.2 79 79 A P - 0 0 23 0, 0.0 9,-2.0 0, 0.0 12,-0.2 -0.199 37.4-140.3 -42.1 133.4 81.1 40.2 36.1 80 80 A K B -C 87 0B 83 7,-0.2 2,-1.3 -4,-0.1 5,-0.1 -0.323 36.4 -80.2 -99.1 168.3 82.2 38.0 33.1 81 81 A A - 0 0 10 5,-0.7 127,-0.1 -2,-0.1 4,-0.1 -0.238 56.1 -92.4 -93.3 70.1 84.8 35.5 33.5 82 82 A K S S+ 0 0 201 -2,-1.3 -1,-0.1 1,-0.1 3,-0.1 0.932 123.6 13.1 43.3 48.9 88.3 36.9 33.4 83 83 A G S S+ 0 0 81 1,-0.3 2,-0.2 0, 0.0 -1,-0.1 0.770 114.3 90.4 114.0 46.8 88.5 36.3 29.6 84 84 A G - 0 0 26 142,-0.0 -1,-0.3 1,-0.0 -4,-0.1 -0.818 62.4-138.6-151.9-173.3 84.8 35.5 28.6 85 85 A E S S+ 0 0 85 -2,-0.2 -5,-0.0 -4,-0.1 -1,-0.0 0.356 78.3 77.4-137.1 -9.5 81.6 37.0 27.4 86 86 A E S S- 0 0 3 1,-0.0 -5,-0.7 -5,-0.0 -1,-0.1 -0.910 84.6-102.5-110.7 142.2 79.0 35.2 29.5 87 87 A P B -C 80 0B 3 0, 0.0 -7,-0.2 0, 0.0 146,-0.2 -0.183 29.1-112.8 -64.7 160.8 78.3 36.0 33.2 88 88 A L > - 0 0 12 -9,-2.0 4,-0.5 1,-0.1 142,-0.1 -0.694 10.3-141.9 -87.7 130.1 79.4 34.0 36.2 89 89 A P H >> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 3,-0.7 0.828 102.6 68.1 -56.3 -28.5 76.6 32.2 38.1 90 90 A E H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 3,-0.5 0.964 99.6 43.9 -49.8 -62.2 78.8 33.2 41.1 91 91 A G H 3> S+ 0 0 0 1,-0.3 4,-1.4 -12,-0.2 -1,-0.3 0.609 111.2 58.0 -65.9 -8.8 78.1 36.8 40.7 92 92 A L H X S+ 0 0 1 -4,-2.2 4,-2.7 1,-0.3 3,-0.7 0.923 109.1 45.5 -60.9 -42.5 75.7 37.3 44.9 95 95 A L H 3< S+ 0 0 3 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.723 110.6 54.6 -69.1 -32.0 73.1 39.5 43.2 96 96 A L H 3< S+ 0 0 8 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.761 117.0 35.1 -76.4 -22.3 70.4 37.4 44.4 97 97 A V H << S+ 0 0 2 -4,-1.4 -2,-0.2 -3,-0.7 -3,-0.2 0.766 126.5 34.4 -97.7 -33.7 71.4 37.6 47.9 98 98 A T S < S- 0 0 8 -4,-2.7 -3,-0.2 2,-0.3 3,-0.1 0.942 85.5-133.5 -92.0 -59.4 72.7 41.1 48.2 99 99 A G S S+ 0 0 36 1,-0.7 2,-0.2 -5,-0.3 -4,-0.1 0.281 80.7 94.7 118.4 0.0 70.5 43.1 45.9 100 100 A Q S S- 0 0 99 -6,-0.3 -1,-0.7 0, 0.0 -2,-0.3 -0.602 82.7-106.9-118.9 153.4 73.8 44.6 44.6 101 101 A I - 0 0 39 -2,-0.2 -9,-0.1 -3,-0.1 -10,-0.0 -0.899 41.4-113.4 -97.3 127.3 76.0 43.7 41.7 102 102 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -11,-0.0 -0.152 16.4-133.2 -50.1 158.8 79.2 42.0 42.5 103 103 A T >> - 0 0 70 -25,-0.1 4,-2.8 -24,-0.0 3,-0.7 -0.619 36.3-100.7-101.1 151.8 82.7 43.3 42.1 104 104 A E H 3> S+ 0 0 127 1,-0.2 4,-2.0 -2,-0.2 -1,-0.0 0.699 125.2 44.2 -46.8 -31.2 85.3 41.1 40.4 105 105 A E H 3> S+ 0 0 68 2,-0.2 4,-1.3 3,-0.2 -101,-0.3 0.705 105.8 59.3-104.4 -4.7 86.8 40.2 43.8 106 106 A Q H <> S+ 0 0 23 -3,-0.7 4,-1.9 -103,-0.2 -2,-0.2 0.920 116.0 38.0 -74.6 -36.5 83.4 39.7 45.4 107 107 A V H X S+ 0 0 4 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.918 111.8 54.4 -80.3 -38.3 83.1 37.1 42.7 108 108 A S H X S+ 0 0 42 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.887 107.7 57.6 -63.1 -24.0 86.7 35.9 42.9 109 109 A W H >X S+ 0 0 31 -4,-1.3 4,-2.0 1,-0.3 3,-0.5 0.974 104.0 46.9 -64.6 -66.4 85.8 35.4 46.5 110 110 A L H 3X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 -1,-0.3 0.701 108.2 56.8 -45.4 -36.3 82.9 33.1 46.0 111 111 A S H 3X S+ 0 0 13 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.983 113.3 39.2 -71.0 -38.6 84.9 31.0 43.6 112 112 A K H > - 0 0 21 0, 0.0 4,-1.5 0, 0.0 3,-0.8 -0.213 31.9-118.0 -53.4 128.0 81.3 12.7 53.0 122 122 A S H 3> S+ 0 0 100 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.555 109.7 63.3 -45.8 -17.0 82.4 9.2 52.1 123 123 A H H 3> S+ 0 0 90 2,-0.2 4,-2.0 1,-0.1 -1,-0.2 0.954 101.6 45.2 -88.2 -32.4 79.0 7.9 52.4 124 124 A V H <> S+ 0 0 0 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.805 113.4 54.8 -64.8 -30.3 77.3 9.9 49.6 125 125 A V H X S+ 0 0 42 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.959 112.9 39.8 -72.4 -39.7 80.3 9.0 47.5 126 126 A T H X S+ 0 0 82 -4,-1.6 4,-1.1 2,-0.2 -2,-0.2 0.766 111.7 57.6 -66.6 -36.9 79.7 5.3 48.2 127 127 A M H < S+ 0 0 62 -4,-2.0 4,-0.3 2,-0.2 3,-0.3 0.915 109.2 46.3 -68.7 -36.6 76.0 5.7 47.9 128 128 A L H >< S+ 0 0 2 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.906 106.3 56.7 -66.3 -51.0 76.5 7.1 44.4 129 129 A D H 3< S+ 0 0 86 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.704 113.1 41.6 -67.0 -10.9 78.9 4.5 43.2 130 130 A N T 3< S+ 0 0 128 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.462 83.3 118.6-107.8 -4.5 76.5 1.7 44.0 131 131 A F S < S- 0 0 38 -3,-1.7 2,-0.1 -4,-0.3 -3,-0.0 -0.370 72.4-105.9 -57.5 143.8 73.3 3.3 42.7 132 132 A P > - 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0 0 115 1,-0.1 3,-3.8 0, 0.0 4,-0.3 -0.961 24.8 -99.2-107.8 138.3 67.8 31.3 68.9 164 164 A R G > S+ 0 0 169 -2,-0.5 3,-2.1 1,-0.3 4,-0.3 0.563 118.2 53.1 -3.9 -75.4 65.3 32.8 66.3 165 165 A T G 3 S+ 0 0 103 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.657 108.3 51.1 -64.7 -2.6 67.3 35.9 65.5 166 166 A K G X> S+ 0 0 94 -3,-3.8 3,-1.8 1,-0.1 4,-0.5 0.561 77.9 100.8-102.8 -12.3 70.5 33.9 64.7 167 167 A Y H X> S+ 0 0 21 -3,-2.1 4,-1.8 -4,-0.3 3,-1.0 0.785 74.7 59.5 -46.9 -43.2 69.0 31.3 62.2 168 168 A W H 3> S+ 0 0 24 245,-0.3 4,-3.4 -4,-0.3 -1,-0.3 0.753 92.4 65.5 -55.9 -39.1 70.2 32.9 59.1 169 169 A E H <> S+ 0 0 75 -3,-1.8 4,-0.6 1,-0.2 -1,-0.2 0.707 114.0 31.3 -65.4 -21.5 73.9 32.8 59.9 170 170 A L H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 3,-1.4 0.988 108.4 52.8 -71.3 -33.8 71.3 28.6 57.2 172 172 A Y H 3X S+ 0 0 3 -4,-3.4 4,-3.0 1,-0.3 5,-0.3 0.853 107.2 50.7 -49.8 -55.7 73.7 30.8 55.2 173 173 A E H 3X S+ 0 0 47 -4,-0.6 4,-0.6 2,-0.2 -1,-0.3 0.671 110.1 49.9 -66.1 -22.5 76.5 28.4 56.0 174 174 A D H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 3,-1.3 0.919 106.7 52.8 -59.3 -50.0 75.3 22.9 49.3 179 179 A I H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.839 112.1 49.6 -64.6 -19.3 75.9 25.1 46.2 180 180 A A H 3< S+ 0 0 2 -4,-0.9 4,-0.5 -5,-0.4 -1,-0.3 0.674 112.4 43.2 -86.8 -22.5 79.5 23.9 46.5 181 181 A K H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 3,-0.8 0.909 89.1 52.9 -47.9 -55.7 76.2 20.3 44.0 183 183 A P H 3> S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.884 111.0 49.7 -48.2 -47.8 78.8 20.3 41.2 184 184 A C H 3> S+ 0 0 11 -4,-0.5 4,-0.6 1,-0.2 -2,-0.2 0.731 110.7 47.8 -60.7 -40.4 80.4 17.2 42.7 185 185 A V H X>S+ 0 0 0 -4,-3.0 4,-3.2 1,-0.3 5,-1.1 0.936 113.5 47.4 -58.7 -67.0 76.8 11.9 35.1 191 191 A R H 3<5S+ 0 0 47 -4,-1.7 6,-1.4 1,-0.3 7,-0.9 0.778 115.7 44.8 -48.2 -37.1 80.1 10.1 35.2 192 192 A N H 3<5S+ 0 0 29 -4,-1.7 -1,-0.3 5,-0.3 -2,-0.2 0.744 123.0 36.1 -79.5 -28.6 78.6 7.0 36.8 193 193 A L H <<5S+ 0 0 22 -4,-1.3 -2,-0.2 -3,-1.0 -3,-0.2 0.923 134.8 9.4 -85.8 -57.2 75.6 7.0 34.6 194 194 A Y T <5S+ 0 0 65 -4,-3.2 -3,-0.2 -5,-0.2 -4,-0.1 0.646 123.1 53.9-109.2 -32.6 76.7 8.1 31.1 195 195 A R S - 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