==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 27-APR-10 3MPU . COMPND 2 MOLECULE: ASPARTATE CARBAMOYLTRANSFERASE CATALYTIC CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR K.R.MENDES,E.R.KANTROWITZ . 1359 6 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 59422.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 883 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 137 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 127 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.2 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 . 7 0.5 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 . 100 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 175 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 287 21.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 0.7 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 5 1 5 3 4 2 3 0 3 2 0 3 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 0 4 8 9 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 . 2 2 6 1 10 3 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 . 1 0 3 6 3 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 97 0, 0.0 306,-0.2 0, 0.0 305,-0.1 0.000 360.0 360.0 360.0 106.8 44.9 55.9 27.2 2 2 A N > - 0 0 11 304,-2.9 3,-1.9 303,-0.2 305,-0.0 -0.117 360.0-109.9 -60.0 153.9 42.4 54.0 29.3 3 3 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 16,-0.1 0.800 116.0 47.9 -56.9 -29.6 41.0 55.8 32.3 4 4 A L T > S+ 0 0 2 302,-0.1 3,-1.9 15,-0.1 2,-0.4 0.396 76.4 129.4 -96.0 4.8 42.9 53.6 34.8 5 5 A Y T < S- 0 0 54 -3,-1.9 298,-0.2 1,-0.3 299,-0.2 -0.447 87.5 -5.0 -67.2 117.9 46.3 53.8 33.2 6 6 A Q T 3 S+ 0 0 73 297,-2.3 2,-0.4 -2,-0.4 -1,-0.3 0.644 98.1 144.6 72.8 19.4 48.9 54.8 35.9 7 7 A K < - 0 0 93 -3,-1.9 -1,-0.2 116,-0.1 2,-0.2 -0.713 51.6-123.3 -90.8 137.2 46.3 55.3 38.6 8 8 A H - 0 0 61 -2,-0.4 2,-0.6 115,-0.1 117,-0.2 -0.511 16.6-148.8 -65.2 142.3 46.8 54.4 42.2 9 9 A I B +a 125 0A 3 115,-2.8 117,-3.0 -2,-0.2 127,-0.2 -0.800 46.8 134.7-116.4 86.5 44.2 52.0 43.5 10 10 A I + 0 0 6 -2,-0.6 2,-0.4 1,-0.3 -1,-0.2 0.842 64.3 9.7-101.0 -45.1 44.0 53.0 47.1 11 11 A S > - 0 0 1 -3,-0.2 3,-2.8 1,-0.1 -1,-0.3 -0.992 54.0-133.5-151.5 130.9 40.3 53.2 47.9 12 12 A I G > S+ 0 0 0 -2,-0.4 3,-3.1 1,-0.3 -1,-0.1 0.925 106.2 70.0 -44.3 -48.3 37.0 52.2 46.4 13 13 A N G 3 S+ 0 0 67 1,-0.3 -1,-0.3 -3,-0.1 158,-0.0 0.610 94.6 56.6 -51.0 -11.7 35.8 55.7 47.4 14 14 A D G < S+ 0 0 79 -3,-2.8 2,-0.4 2,-0.1 -1,-0.3 0.142 95.9 84.0-103.9 15.6 38.1 57.0 44.7 15 15 A L < - 0 0 13 -3,-3.1 2,-0.1 -6,-0.0 -6,-0.0 -0.969 66.6-136.2-129.5 139.3 36.5 55.0 41.9 16 16 A S > - 0 0 48 -2,-0.4 4,-2.1 1,-0.1 5,-0.1 -0.356 29.9-112.5 -80.7 162.9 33.5 55.5 39.6 17 17 A R H > S+ 0 0 98 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.929 121.5 58.7 -55.4 -44.0 31.0 52.9 38.7 18 18 A D H > S+ 0 0 123 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.871 104.2 51.8 -53.3 -38.7 32.5 53.2 35.2 19 19 A D H > S+ 0 0 22 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.975 110.1 45.2 -65.3 -56.1 35.8 52.2 36.6 20 20 A L H >X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 3,-1.0 0.960 113.0 51.0 -51.5 -55.5 34.6 49.1 38.4 21 21 A N H 3X S+ 0 0 59 -4,-2.7 4,-2.3 1,-0.3 -1,-0.2 0.868 107.8 55.5 -48.5 -40.9 32.7 48.0 35.3 22 22 A L H 3X S+ 0 0 29 -4,-1.8 4,-2.4 -5,-0.3 -1,-0.3 0.817 106.8 48.3 -66.0 -35.2 35.8 48.5 33.2 23 23 A V H X S+ 0 0 0 -4,-3.5 3,-3.9 2,-0.2 4,-1.2 0.954 106.1 40.4 -48.6 -88.9 38.8 40.9 33.3 28 28 A A H 3X S+ 0 0 47 -4,-1.6 4,-2.9 1,-0.3 -1,-0.2 0.747 109.1 64.6 -36.9 -37.0 36.4 38.4 31.7 29 29 A K H 3X S+ 0 0 91 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.3 0.870 107.3 41.1 -54.3 -37.8 38.0 39.4 28.3 30 30 A L H << S+ 0 0 4 -3,-3.9 -2,-0.2 -4,-1.2 -1,-0.2 0.758 111.2 54.2 -85.2 -29.0 41.3 38.0 29.5 31 31 A K H < S+ 0 0 85 -4,-1.2 -2,-0.2 2,-0.1 -1,-0.2 0.848 113.8 45.9 -66.8 -36.2 39.8 34.9 31.1 32 32 A A H < S+ 0 0 66 -4,-2.9 -2,-0.2 -5,-0.3 -3,-0.2 0.974 133.5 14.1 -64.4 -58.4 38.3 34.4 27.7 33 33 A N S < S- 0 0 105 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.1 -0.850 82.1-142.9-127.1 96.4 41.5 35.1 25.9 34 34 A P - 0 0 92 0, 0.0 -3,-0.1 0, 0.0 32,-0.1 -0.191 5.7-159.3 -50.1 140.8 44.7 35.1 28.0 35 35 A Q > + 0 0 65 1,-0.1 3,-1.1 30,-0.1 4,-0.2 -0.801 15.8 176.6-124.9 91.0 47.3 37.6 26.9 36 36 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.453 72.3 43.5 -85.4 -8.0 50.5 36.2 28.4 37 37 A E T > S+ 0 0 117 1,-0.1 3,-1.4 3,-0.1 30,-0.1 0.130 79.8 111.1-118.4 17.9 53.2 38.6 27.3 38 38 A L T < S+ 0 0 29 -3,-1.1 29,-0.2 1,-0.3 -1,-0.1 0.899 85.2 33.2 -62.3 -47.3 51.2 41.7 28.0 39 39 A L T > S+ 0 0 0 27,-2.8 3,-1.2 -4,-0.2 -1,-0.3 -0.098 85.0 152.2-102.7 33.9 53.3 43.0 30.9 40 40 A K T < + 0 0 104 -3,-1.4 28,-0.2 1,-0.3 3,-0.1 -0.382 67.1 25.1 -60.1 142.7 56.6 41.6 29.5 41 41 A H T 3 S+ 0 0 164 26,-0.5 2,-0.5 1,-0.3 -1,-0.3 0.744 96.5 124.6 68.7 23.7 59.6 43.7 30.7 42 42 A K < - 0 0 62 -3,-1.2 27,-3.1 25,-0.3 2,-0.5 -0.961 44.7-162.5-113.1 133.5 57.7 44.8 33.8 43 43 A V E -b 69 0A 51 -2,-0.5 57,-3.5 25,-0.2 58,-0.5 -0.969 12.3-168.9-112.0 124.6 58.9 44.3 37.3 44 44 A I E -bc 70 101A 0 25,-2.9 27,-2.2 -2,-0.5 2,-0.5 -0.862 17.8-128.7-112.7 143.8 56.3 44.6 40.0 45 45 A A E -bc 71 102A 2 56,-2.4 58,-2.5 -2,-0.4 2,-0.7 -0.775 10.8-164.2 -90.7 132.7 56.8 44.9 43.8 46 46 A S E +bc 72 103A 1 25,-2.6 27,-1.9 -2,-0.5 2,-0.9 -0.879 20.1 176.9-111.8 92.2 54.9 42.5 46.0 47 47 A A E +bc 73 104A 1 56,-3.2 58,-1.4 -2,-0.7 2,-0.9 -0.730 5.8 175.0-106.7 86.1 55.4 44.3 49.2 48 48 A F E + c 0 105A 0 25,-2.4 58,-0.1 -2,-0.9 4,-0.1 -0.774 13.1 174.3 -98.6 102.5 53.6 42.6 52.0 49 49 A F S S+ 0 0 7 56,-2.4 27,-0.5 -2,-0.9 2,-0.3 0.465 76.6 37.3 -82.0 -6.0 54.3 44.1 55.4 50 50 A E S S- 0 0 34 55,-0.4 -1,-0.1 25,-0.1 55,-0.1 -0.995 103.9 -73.7-144.1 157.5 51.6 41.8 56.9 51 51 A A + 0 0 84 -2,-0.3 2,-0.3 -3,-0.0 24,-0.1 0.050 52.0 158.6 -49.8 143.2 50.5 38.2 56.2 52 52 A S + 0 0 23 22,-0.2 -4,-0.0 -4,-0.1 -1,-0.0 -0.964 19.0 166.8-156.5 151.9 48.6 37.2 53.2 53 53 A T S > S+ 0 0 77 -2,-0.3 4,-1.7 3,-0.1 5,-0.4 0.470 86.0 31.3-126.3 -62.5 47.9 34.0 51.2 54 54 A R H > S+ 0 0 89 3,-0.2 4,-2.4 2,-0.2 5,-0.4 0.962 123.4 45.6 -64.5 -53.8 45.1 34.6 48.8 55 55 A T H > S+ 0 0 9 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.952 121.8 36.6 -59.9 -51.9 45.7 38.3 48.2 56 56 A R H >> S+ 0 0 55 2,-0.2 4,-2.3 1,-0.2 3,-0.5 0.998 118.2 46.6 -63.4 -67.1 49.5 37.9 47.7 57 57 A L H 3X S+ 0 0 80 -4,-1.7 4,-2.2 1,-0.3 5,-0.2 0.837 114.0 49.6 -48.5 -43.0 49.6 34.5 45.9 58 58 A S H 3X S+ 0 0 13 -4,-2.4 4,-2.8 -5,-0.4 -1,-0.3 0.940 112.4 48.4 -60.9 -45.5 46.8 35.6 43.5 59 59 A F H S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.2 3,-0.3 0.925 110.4 46.0 -55.0 -44.4 51.6 39.1 37.4 64 64 A H H ><5S+ 0 0 109 -4,-2.1 3,-2.3 1,-0.2 -1,-0.2 0.920 105.3 59.1 -64.7 -41.5 53.2 36.0 36.0 65 65 A R H 3<5S+ 0 0 163 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.812 109.1 45.9 -60.0 -28.8 50.2 35.1 33.8 66 66 A L T 3<5S- 0 0 0 -4,-1.6 -27,-2.8 -3,-0.3 -1,-0.3 0.396 123.9-107.0 -94.4 3.2 50.7 38.5 32.1 67 67 A G T < 5S+ 0 0 23 -3,-2.3 -26,-0.5 1,-0.2 -25,-0.3 0.692 71.9 135.4 85.6 21.3 54.5 37.9 31.8 68 68 A A < - 0 0 4 -5,-2.8 2,-0.3 -6,-0.2 -1,-0.2 -0.554 50.0-120.3 -97.4 164.1 55.8 40.3 34.4 69 69 A S E -b 43 0A 71 -27,-3.1 -25,-2.9 -30,-0.2 2,-0.4 -0.759 21.5-143.8-101.4 156.5 58.5 39.7 37.0 70 70 A V E +b 44 0A 35 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.969 19.7 172.5-127.5 123.6 58.1 39.9 40.8 71 71 A V E +b 45 0A 75 -27,-2.2 -25,-2.6 -2,-0.4 2,-0.3 -0.922 32.9 105.0-115.4 152.0 60.4 41.2 43.5 72 72 A G E -b 46 0A 52 -2,-0.3 2,-0.3 -27,-0.2 -25,-0.2 -0.991 54.8 -97.6 174.5-164.0 59.2 41.5 47.1 73 73 A F E -b 47 0A 45 -27,-1.9 -25,-2.4 -2,-0.3 3,-0.1 -0.982 10.2-150.1-149.7 149.0 58.9 40.4 50.7 74 74 A S S S+ 0 0 65 -2,-0.3 2,-0.3 1,-0.2 -22,-0.2 0.497 84.8 12.5-104.7 -7.5 56.3 38.4 52.5 75 75 A D S S- 0 0 68 -24,-0.1 3,-0.4 -26,-0.1 -1,-0.2 -0.958 70.4-121.7-155.0 166.3 56.8 40.0 55.9 76 76 A S S > S+ 0 0 30 -27,-0.5 3,-1.6 -2,-0.3 6,-0.8 0.526 87.7 96.9 -87.1 -4.2 58.7 43.1 57.3 77 77 A A T 3 S+ 0 0 48 1,-0.3 -1,-0.2 5,-0.1 6,-0.1 0.820 89.3 37.8 -54.8 -37.6 60.8 41.0 59.6 78 78 A N T 3 S+ 0 0 142 -3,-0.4 -1,-0.3 4,-0.1 2,-0.2 -0.010 98.7 90.9-112.4 29.8 63.8 40.8 57.2 79 79 A T S <> S- 0 0 32 -3,-1.6 4,-1.6 1,-0.1 5,-0.3 -0.508 90.5-104.2-103.0 178.4 63.8 44.3 55.7 80 80 A S H > S+ 0 0 51 -2,-0.2 4,-2.3 1,-0.2 5,-0.5 0.807 119.5 63.5 -68.1 -30.8 65.6 47.4 56.9 81 81 A L H 4 S+ 0 0 34 4,-0.2 4,-0.4 3,-0.2 -1,-0.2 0.863 108.6 37.2 -64.8 -38.8 62.2 48.6 58.2 82 82 A G H 4 S+ 0 0 43 -6,-0.8 -2,-0.2 3,-0.1 -1,-0.2 0.952 131.4 25.4 -77.1 -52.6 61.9 45.7 60.7 83 83 A K H < S+ 0 0 160 -4,-1.6 -2,-0.2 -7,-0.3 -3,-0.2 0.750 133.7 33.3 -87.3 -27.3 65.5 45.3 61.9 84 84 A K S < S- 0 0 171 -4,-2.3 -3,-0.2 -5,-0.3 -1,-0.1 0.433 104.1-118.4-112.8 -3.2 66.8 48.8 61.2 85 85 A G + 0 0 66 -5,-0.5 2,-0.3 -4,-0.4 -4,-0.2 0.939 45.3 174.8 69.5 56.1 63.7 50.9 61.9 86 86 A E - 0 0 68 -6,-0.3 -1,-0.2 1,-0.1 -2,-0.0 -0.685 30.7-111.9-100.0 145.6 63.0 52.6 58.6 87 87 A T > - 0 0 37 -2,-0.3 4,-1.9 1,-0.1 -1,-0.1 -0.207 21.6-123.1 -64.6 159.7 60.0 54.8 57.7 88 88 A L H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.885 113.2 56.2 -68.4 -36.0 57.5 53.6 55.2 89 89 A A H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.946 108.2 44.3 -62.5 -51.4 58.2 56.7 53.2 90 90 A D H > S+ 0 0 82 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.922 114.1 52.1 -57.9 -44.4 61.9 56.0 52.9 91 91 A T H X S+ 0 0 11 -4,-1.9 4,-1.7 1,-0.2 3,-0.3 0.886 115.0 40.6 -59.9 -42.0 61.0 52.4 52.1 92 92 A I H X S+ 0 0 0 -4,-3.0 4,-1.0 1,-0.2 -1,-0.2 0.686 106.8 66.2 -80.6 -20.0 58.6 53.6 49.4 93 93 A S H < S+ 0 0 47 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.763 111.8 32.3 -69.7 -25.5 61.2 56.2 48.3 94 94 A V H >< S+ 0 0 63 -4,-1.3 3,-2.2 -3,-0.3 4,-0.4 0.889 115.2 51.6 -96.3 -52.4 63.7 53.6 47.2 95 95 A I H >X S+ 0 0 22 -4,-1.7 3,-2.4 1,-0.3 4,-1.9 0.866 103.2 63.0 -51.4 -37.6 61.6 50.6 45.9 96 96 A S T 3< S+ 0 0 18 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.1 0.690 98.4 55.5 -67.1 -15.0 59.7 53.1 43.7 97 97 A T T <4 S+ 0 0 102 -3,-2.2 -1,-0.3 1,-0.1 -2,-0.2 0.502 112.3 45.7 -88.2 -4.5 63.0 53.8 41.9 98 98 A Y T <4 S+ 0 0 168 -3,-2.4 -2,-0.2 -4,-0.4 2,-0.1 0.850 109.0 42.1-100.0 -48.3 63.2 50.0 41.2 99 99 A V < - 0 0 7 -4,-1.9 -55,-0.2 -57,-0.1 3,-0.1 -0.399 67.1-126.1-110.5 176.7 59.9 48.7 40.0 100 100 A D S S+ 0 0 60 -57,-3.5 2,-0.3 1,-0.3 -56,-0.2 0.528 92.7 3.5-102.6 -8.9 57.0 49.7 37.7 101 101 A A E -c 44 0A 0 -58,-0.5 -56,-2.4 21,-0.2 2,-0.6 -0.911 67.4-132.8-171.0 147.7 54.2 49.4 40.2 102 102 A I E -cd 45 124A 1 21,-2.7 23,-3.1 -2,-0.3 2,-0.5 -0.943 12.1-170.7-118.0 112.6 53.9 48.7 43.9 103 103 A V E +cd 46 125A 0 -58,-2.5 -56,-3.2 -2,-0.6 2,-0.3 -0.901 27.6 166.9 -91.2 124.6 51.4 46.2 45.3 104 104 A M E -cd 47 126A 0 21,-2.1 23,-3.1 -2,-0.5 24,-0.4 -1.000 30.0-167.6-148.2 144.1 51.5 46.6 49.1 105 105 A R E -c 48 0A 18 -58,-1.4 -56,-2.4 -2,-0.3 -55,-0.4 -0.980 18.7-177.7-126.8 140.1 49.6 45.6 52.2 106 106 A H E - d 0 129A 13 22,-2.5 24,-2.8 -2,-0.4 5,-0.1 -0.965 35.6-125.2-142.2 151.3 50.3 47.2 55.6 107 107 A P S S+ 0 0 36 0, 0.0 2,-0.4 0, 0.0 24,-0.2 0.716 89.8 74.6 -69.8 -23.4 49.1 46.9 59.2 108 108 A Q S > S- 0 0 57 22,-0.2 3,-1.5 23,-0.1 307,-0.2 -0.769 86.6-114.5 -98.2 137.0 48.2 50.6 59.5 109 109 A E B 3 S+e 415 0B 6 305,-0.9 307,-2.6 -2,-0.4 308,-0.3 -0.407 101.6 27.1 -60.8 131.0 45.2 52.4 57.9 110 110 A G T 3> S+ 0 0 0 331,-0.3 4,-2.5 19,-0.2 -1,-0.2 0.419 81.1 121.9 100.1 -1.5 46.3 54.9 55.3 111 111 A A H <> S+ 0 0 0 -3,-1.5 4,-2.1 2,-0.2 5,-0.1 0.892 73.7 47.9 -66.2 -39.1 49.6 53.2 54.4 112 112 A A H > S+ 0 0 0 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.933 111.7 51.4 -68.9 -42.0 48.8 52.8 50.7 113 113 A R H >> S+ 0 0 37 1,-0.2 4,-0.9 2,-0.2 3,-0.7 0.951 109.3 50.9 -53.6 -50.9 47.7 56.4 50.4 114 114 A L H >< S+ 0 0 0 -4,-2.5 3,-0.9 1,-0.2 4,-0.4 0.884 104.2 58.6 -56.3 -41.1 51.0 57.5 52.1 115 115 A A H >X S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.2 4,-1.3 0.842 97.2 60.1 -59.4 -35.2 53.0 55.4 49.6 116 116 A T H << S+ 0 0 24 -4,-1.4 4,-0.5 -3,-0.7 -1,-0.2 0.827 97.9 60.0 -63.0 -30.0 51.6 57.3 46.6 117 117 A E T << S+ 0 0 79 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.601 119.3 27.2 -75.9 -10.8 53.0 60.5 48.1 118 118 A F T <4 S+ 0 0 58 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.414 102.9 81.9-122.8 -4.4 56.5 59.1 47.9 119 119 A S S >< S- 0 0 0 -4,-1.3 3,-1.2 1,-0.2 2,-0.2 0.532 74.1-161.5 -88.2 -9.3 56.1 56.6 45.0 120 120 A G T 3 - 0 0 52 -4,-0.5 -1,-0.2 1,-0.2 -23,-0.1 -0.441 66.7 -12.4 72.3-130.4 56.5 59.2 42.3 121 121 A N T 3 S+ 0 0 157 -2,-0.2 -1,-0.2 -25,-0.1 -5,-0.0 0.173 112.6 105.8 -91.3 16.4 55.3 58.2 38.8 122 122 A V S < S- 0 0 18 -3,-1.2 -21,-0.2 -6,-0.1 2,-0.1 -0.850 71.5-128.9 -98.4 128.2 55.0 54.6 40.1 123 123 A P - 0 0 0 0, 0.0 -21,-2.7 0, 0.0 2,-0.4 -0.463 15.5-146.2 -74.4 149.0 51.4 53.4 40.7 124 124 A V E - d 0 102A 0 -23,-0.2 -115,-2.8 -2,-0.1 2,-0.6 -0.977 4.7-159.1-115.3 132.9 50.5 51.8 44.0 125 125 A L E -ad 9 103A 0 -23,-3.1 -21,-2.1 -2,-0.4 2,-0.7 -0.950 19.7-134.2-109.6 117.9 47.9 49.1 44.3 126 126 A N E + d 0 104A 1 -117,-3.0 10,-0.7 -2,-0.6 -21,-0.2 -0.598 24.0 179.1 -76.3 112.4 46.5 48.8 47.8 127 127 A A E S- 0 0 0 -23,-3.1 -22,-0.2 -2,-0.7 -1,-0.2 0.222 73.9 -37.0 -95.2 12.9 46.4 45.1 48.9 128 128 A G E - 0 0 0 -24,-0.4 -22,-2.5 -118,-0.1 2,-0.6 0.136 52.3-157.2 130.1 113.0 45.0 46.0 52.3 129 129 A D E > - d 0 106A 0 4,-1.3 3,-2.1 -24,-0.2 4,-0.5 -0.876 57.9 -72.1-116.7 98.8 45.7 48.9 54.6 130 130 A G T 3 S- 0 0 0 -24,-2.8 37,-0.2 -2,-0.6 -1,-0.2 -0.158 102.1 -29.3 49.3-144.6 44.8 48.0 58.2 131 131 A S T 3 S+ 0 0 0 -24,-0.2 -1,-0.3 1,-0.1 39,-0.1 0.250 125.5 85.3 -84.3 16.3 41.0 47.9 58.8 132 132 A N S < S- 0 0 0 -3,-2.1 2,-0.3 1,-0.2 39,-0.2 0.965 86.4 -8.5 -82.5 -86.1 40.5 50.4 56.0 133 133 A Q - 0 0 0 -4,-0.5 -4,-1.3 37,-0.1 -1,-0.2 -0.754 30.5-177.1-125.4 164.0 40.2 49.4 52.4 134 134 A H > + 0 0 4 33,-0.4 4,-2.1 -2,-0.3 3,-0.4 -0.406 14.1 171.1-158.9 63.7 40.6 46.4 50.1 135 135 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.850 78.3 50.2 -50.3 -44.5 40.0 47.6 46.6 136 136 A T H > S+ 0 0 1 -10,-0.7 4,-1.9 2,-0.2 5,-0.2 0.866 106.9 53.1 -73.1 -33.1 41.1 44.4 44.9 137 137 A Q H > S+ 0 0 12 -3,-0.4 4,-3.6 1,-0.2 3,-0.3 0.974 110.0 50.3 -57.8 -50.7 39.0 42.1 47.1 138 138 A T H X S+ 0 0 0 -4,-2.1 4,-3.5 1,-0.3 -2,-0.2 0.891 105.2 56.2 -54.6 -45.0 36.1 44.2 46.1 139 139 A L H X S+ 0 0 2 -4,-2.2 4,-2.3 2,-0.2 -1,-0.3 0.907 113.9 39.5 -54.7 -43.8 36.9 43.9 42.4 140 140 A L H X S+ 0 0 4 -4,-1.9 4,-3.7 -3,-0.3 5,-0.3 0.938 112.2 56.5 -73.4 -43.9 36.8 40.2 42.7 141 141 A D H X S+ 0 0 0 -4,-3.6 4,-2.6 2,-0.2 -2,-0.2 0.949 110.2 46.5 -46.8 -54.3 33.8 40.3 45.0 142 142 A L H X S+ 0 0 0 -4,-3.5 4,-3.1 2,-0.2 5,-0.3 0.969 112.3 49.2 -51.5 -60.1 32.0 42.2 42.2 143 143 A F H X S+ 0 0 21 -4,-2.3 4,-3.1 1,-0.3 -2,-0.2 0.907 111.8 48.7 -46.0 -49.6 33.2 39.8 39.5 144 144 A T H X S+ 0 0 0 -4,-3.7 4,-2.4 2,-0.2 -1,-0.3 0.919 111.7 51.1 -60.2 -40.5 32.0 36.9 41.6 145 145 A I H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.3 5,-0.4 0.922 112.2 44.1 -67.5 -46.0 28.7 38.6 42.1 146 146 A Q H X S+ 0 0 75 -4,-3.1 4,-2.6 3,-0.2 3,-0.3 0.972 111.9 56.1 -57.0 -53.0 28.1 39.3 38.5 147 147 A E H < S+ 0 0 66 -4,-3.1 -2,-0.2 -5,-0.3 -1,-0.2 0.903 120.9 26.9 -41.3 -53.4 29.2 35.8 37.6 148 148 A T H < S+ 0 0 5 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.634 130.3 36.1 -93.1 -16.1 26.7 34.2 39.9 149 149 A Q H < S- 0 0 0 -4,-2.0 -3,-0.2 -3,-0.3 -2,-0.2 0.663 90.7-129.6-117.6 -21.6 23.9 36.7 40.0 150 150 A G S < S+ 0 0 15 -4,-2.6 2,-0.2 -5,-0.4 -4,-0.2 -0.025 80.3 39.0 101.8 -27.9 23.7 38.2 36.5 151 151 A R - 0 0 35 -6,-0.3 -2,-0.2 2,-0.1 -1,-0.1 -0.815 62.1-140.1-141.2 175.6 23.8 41.9 37.6 152 152 A L S S+ 0 0 3 -2,-0.2 2,-0.3 -3,-0.1 3,-0.2 0.379 83.3 75.0-117.7 -3.7 25.4 44.2 40.1 153 153 A D S S+ 0 0 58 1,-0.2 28,-0.2 26,-0.1 -2,-0.1 -0.747 86.4 23.8-112.2 157.7 22.2 46.2 40.7 154 154 A N S S+ 0 0 91 26,-2.8 2,-0.3 -2,-0.3 28,-0.2 0.959 83.1 147.4 56.4 59.6 19.0 45.5 42.6 155 155 A L - 0 0 0 -3,-0.2 28,-2.8 25,-0.2 2,-0.8 -0.882 51.4-133.8-123.3 153.9 20.4 42.9 45.0 156 156 A H E -f 183 0C 53 -2,-0.3 67,-2.9 26,-0.2 68,-1.6 -0.880 34.5-176.7-106.1 97.6 19.7 41.9 48.6 157 157 A V E -fg 184 224C 0 26,-2.2 28,-1.9 -2,-0.8 2,-0.5 -0.841 11.1-165.6-102.0 125.3 23.2 41.6 50.1 158 158 A A E -fg 185 225C 0 66,-2.7 68,-2.9 -2,-0.5 2,-0.4 -0.928 1.6-166.2-106.2 132.3 23.7 40.5 53.7 159 159 A M E -fg 186 226C 0 26,-2.9 28,-3.0 -2,-0.5 2,-0.4 -0.982 11.5-172.5-118.8 131.7 27.1 41.1 55.4 160 160 A V E +fg 187 227C 1 66,-1.9 68,-1.6 -2,-0.4 2,-0.4 -0.964 38.1 17.5-132.2 136.7 27.8 39.2 58.6 161 161 A G S S+ 0 0 10 26,-3.0 2,-1.3 -2,-0.4 3,-0.2 -0.871 106.6 13.6 115.9-145.0 30.5 39.3 61.3 162 162 A D > + 0 0 0 -2,-0.4 4,-0.6 66,-0.3 31,-0.1 -0.594 61.4 161.7 -73.7 97.1 33.2 41.9 62.1 163 163 A L T 4 + 0 0 0 29,-1.9 30,-0.2 -2,-1.3 -1,-0.2 0.665 66.2 60.2 -91.9 -18.0 31.9 44.9 60.1 164 164 A K T 4 S+ 0 0 70 28,-1.2 -1,-0.1 30,-0.2 29,-0.1 0.952 118.6 23.7 -72.6 -52.3 34.0 47.5 62.0 165 165 A Y T 4 S+ 0 0 25 27,-0.1 2,-1.1 1,-0.0 -2,-0.1 0.628 93.5 108.3 -94.5 -13.4 37.5 46.2 61.2 166 166 A G X - 0 0 2 -4,-0.6 4,-1.4 1,-0.2 3,-0.5 -0.509 43.7-174.0 -69.2 97.6 36.7 44.2 58.0 167 167 A R H > S+ 0 0 11 -2,-1.1 4,-2.0 1,-0.2 -33,-0.4 0.818 80.4 70.0 -57.6 -29.6 38.3 46.2 55.2 168 168 A T H > S+ 0 0 14 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.941 102.8 38.3 -54.9 -51.6 36.6 43.7 52.8 169 169 A V H > S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 5,-0.3 0.757 109.6 61.6 -77.3 -26.6 33.1 45.0 53.5 170 170 A H H X S+ 0 0 0 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.974 111.8 38.2 -57.0 -55.3 34.0 48.7 53.7 171 171 A S H X S+ 0 0 0 -4,-2.0 4,-1.9 -39,-0.2 -2,-0.2 0.880 117.5 51.4 -64.8 -39.4 35.2 48.6 50.1 172 172 A L H X S+ 0 0 0 -4,-1.8 4,-2.9 -5,-0.3 5,-0.2 0.886 108.7 48.9 -68.8 -42.6 32.4 46.3 49.0 173 173 A T H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.903 112.5 48.8 -63.5 -40.9 29.6 48.4 50.4 174 174 A Q H < S+ 0 0 4 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.896 113.8 48.0 -63.7 -38.3 31.0 51.5 48.8 175 175 A A H >< S+ 0 0 0 -4,-1.9 3,-1.7 1,-0.2 -2,-0.2 0.969 113.3 44.6 -67.5 -53.7 31.3 49.7 45.5 176 176 A L H >< S+ 0 0 0 -4,-2.9 3,-2.2 1,-0.3 6,-0.2 0.847 104.7 63.2 -59.6 -37.1 27.8 48.2 45.5 177 177 A A T 3< S+ 0 0 5 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.413 91.2 67.7 -74.0 5.1 26.3 51.5 46.6 178 178 A K T < S+ 0 0 35 -3,-1.7 -1,-0.3 2,-0.1 2,-0.3 0.336 95.8 70.1 -98.2 1.2 27.5 53.0 43.3 179 179 A F S X S- 0 0 16 -3,-2.2 3,-0.5 -27,-0.1 2,-0.2 -0.747 97.2 -80.5-112.8 167.2 25.0 50.7 41.5 180 180 A D T 3 S- 0 0 99 -2,-0.3 -26,-2.8 1,-0.2 -25,-0.2 -0.436 89.8 -16.2 -78.0 133.1 21.2 51.0 41.4 181 181 A G T 3 S+ 0 0 51 -2,-0.2 -1,-0.2 -28,-0.2 2,-0.2 0.674 75.0 158.1 59.3 29.7 18.8 49.8 44.0 182 182 A N < - 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