==== 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 12-MAR-10 3M5C . COMPND 2 MOLECULE: N-ACETYLORNITHINE CARBAMOYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS; . AUTHOR Y.LI,X.YU,N.M.ALLEWELL,M.TUCHMAN,D.SHI . 332 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14148.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 237 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 24 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 32.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 2 2 1 0 0 1 0 1 2 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 2 0 5 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 3 A L 0 0 134 0, 0.0 2,-0.4 0, 0.0 135,-0.1 0.000 360.0 360.0 360.0 131.3 81.4 49.4 79.6 2 4 A K + 0 0 93 329,-0.2 2,-0.2 2,-0.0 136,-0.0 -0.789 360.0 178.5 -96.2 130.6 84.6 51.2 80.6 3 5 A H - 0 0 29 -2,-0.4 2,-0.5 134,-0.2 3,-0.2 -0.716 32.2-126.7-120.1 170.5 87.8 49.2 80.9 4 6 A F B +a 139 0A 0 134,-2.8 136,-2.6 -2,-0.2 3,-0.1 -0.749 57.2 132.8-120.8 82.3 91.4 50.2 81.7 5 7 A L S S- 0 0 29 -2,-0.5 2,-0.3 1,-0.4 -1,-0.1 0.776 75.1 -3.3 -98.0 -35.5 93.3 48.8 78.8 6 8 A N > - 0 0 15 -3,-0.2 3,-0.8 140,-0.1 -1,-0.4 -0.980 55.1-130.3-157.5 148.4 95.4 51.7 77.8 7 9 A T G > S+ 0 0 0 -2,-0.3 3,-1.6 1,-0.2 8,-0.1 0.805 107.4 69.8 -70.9 -27.4 95.8 55.3 78.9 8 10 A Q G 3 S+ 0 0 35 1,-0.3 -1,-0.2 -3,-0.1 4,-0.1 0.779 93.5 56.6 -60.1 -27.5 95.6 56.3 75.3 9 11 A D G < S+ 0 0 89 -3,-0.8 2,-0.3 2,-0.1 -1,-0.3 0.637 99.3 76.1 -78.0 -16.7 91.9 55.3 75.4 10 12 A W S < S- 0 0 14 -3,-1.6 2,-0.1 -4,-0.3 -6,-0.0 -0.708 85.7-114.7 -99.2 149.0 91.3 57.7 78.3 11 13 A S > - 0 0 54 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.374 29.7-112.0 -74.6 159.4 91.0 61.5 78.0 12 14 A R H > S+ 0 0 75 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.860 119.1 54.5 -60.8 -34.5 93.6 63.7 79.7 13 15 A A H > S+ 0 0 70 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.904 107.6 48.9 -66.1 -41.3 91.0 64.9 82.2 14 16 A E H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.908 112.3 48.5 -65.0 -41.3 90.2 61.3 83.2 15 17 A L H X S+ 0 0 2 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.867 109.8 51.7 -66.8 -37.6 93.8 60.4 83.6 16 18 A D H X S+ 0 0 57 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.884 109.0 51.6 -66.5 -36.1 94.4 63.5 85.7 17 19 A A H X S+ 0 0 60 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.909 109.7 49.8 -65.6 -41.4 91.5 62.5 87.9 18 20 A L H X S+ 0 0 8 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.938 110.4 48.8 -61.8 -48.7 93.0 59.0 88.3 19 21 A L H X S+ 0 0 5 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.860 112.3 49.5 -60.8 -35.7 96.4 60.4 89.3 20 22 A T H X S+ 0 0 97 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.877 110.5 48.5 -71.6 -38.0 94.7 62.8 91.8 21 23 A Q H X S+ 0 0 60 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.862 109.6 54.6 -68.5 -33.9 92.7 59.9 93.3 22 24 A A H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.929 108.1 47.8 -63.2 -45.7 96.0 57.9 93.5 23 25 A A H X S+ 0 0 39 -4,-2.0 4,-0.8 1,-0.2 -1,-0.2 0.885 112.2 50.9 -62.6 -36.8 97.6 60.8 95.4 24 26 A L H >X S+ 0 0 80 -4,-1.9 4,-1.7 1,-0.2 3,-0.7 0.906 109.3 49.3 -67.2 -42.6 94.5 60.8 97.7 25 27 A F H 3< S+ 0 0 5 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.829 104.3 60.2 -65.7 -31.0 94.7 57.1 98.3 26 28 A K H 3< S+ 0 0 58 -4,-1.9 3,-0.3 1,-0.2 -1,-0.2 0.766 109.4 43.4 -68.0 -23.7 98.4 57.4 99.1 27 29 A R H << S+ 0 0 213 -4,-0.8 2,-0.4 -3,-0.7 -2,-0.2 0.771 128.4 27.3 -89.3 -30.9 97.4 59.8 102.0 28 30 A N S < S+ 0 0 100 -4,-1.7 -1,-0.3 1,-0.1 -2,-0.1 -0.797 70.4 175.8-134.2 87.7 94.5 57.6 103.2 29 31 A K + 0 0 112 -2,-0.4 2,-0.4 -3,-0.3 -1,-0.1 0.809 58.7 70.7 -66.4 -35.4 95.2 54.0 102.3 30 32 A L + 0 0 127 31,-0.1 2,-0.3 2,-0.0 31,-0.2 -0.706 62.0 136.9 -90.2 136.7 92.1 52.3 103.9 31 33 A G - 0 0 29 29,-2.4 3,-0.1 -2,-0.4 -2,-0.0 -0.904 55.3-118.9-157.9-176.0 88.7 52.8 102.4 32 34 A S > + 0 0 78 -2,-0.3 3,-1.9 1,-0.1 29,-0.1 0.168 69.6 116.6-122.4 17.5 85.5 51.2 101.4 33 35 A E T 3 S+ 0 0 83 1,-0.3 29,-0.1 30,-0.0 -1,-0.1 0.770 91.8 31.2 -56.8 -27.6 85.4 51.8 97.7 34 36 A L T > S+ 0 0 6 27,-2.1 3,-2.8 24,-0.1 -1,-0.3 0.073 84.2 158.2-117.9 23.3 85.6 48.0 97.1 35 37 A K T < S- 0 0 149 -3,-1.9 28,-0.3 1,-0.3 27,-0.1 -0.267 78.8 -4.7 -55.8 120.0 83.7 46.8 100.2 36 38 A G T 3 S+ 0 0 73 26,-2.5 -1,-0.3 1,-0.3 27,-0.2 0.503 112.4 117.6 74.9 3.7 82.4 43.4 99.6 37 39 A K < - 0 0 84 -3,-2.8 27,-1.5 24,-0.2 2,-0.3 -0.540 46.9-156.8 -98.8 167.5 83.7 43.5 96.0 38 40 A S E -b 64 0A 28 25,-0.2 67,-2.3 -2,-0.2 68,-0.9 -0.969 9.9-154.1-145.5 158.7 86.3 41.3 94.3 39 41 A I E -bc 65 106A 1 25,-1.9 27,-2.6 -2,-0.3 2,-0.6 -0.995 15.6-138.6-133.8 137.3 88.7 41.2 91.5 40 42 A A E -bc 66 107A 0 66,-2.5 68,-3.4 -2,-0.4 2,-0.8 -0.882 15.0-156.6 -96.4 122.0 90.1 38.2 89.6 41 43 A L E -bc 67 108A 0 25,-3.1 27,-2.9 -2,-0.6 2,-0.8 -0.861 9.9-165.7-100.8 102.8 93.8 38.6 88.9 42 44 A V E -bc 68 109A 2 66,-3.0 68,-2.6 -2,-0.8 2,-0.5 -0.804 4.9-171.2 -96.1 111.8 94.6 36.4 86.0 43 45 A F E + c 0 110A 11 25,-3.0 68,-0.1 -2,-0.8 4,-0.1 -0.888 23.6 168.1-107.3 122.1 98.4 35.9 85.5 44 46 A F S S+ 0 0 59 66,-2.4 67,-0.2 -2,-0.5 -1,-0.1 0.445 77.6 33.4-103.3 -4.6 99.8 34.2 82.4 45 47 A N S S- 0 0 46 65,-0.3 65,-0.1 1,-0.1 -1,-0.0 -0.925 99.7 -72.5-143.1 165.7 103.4 35.3 83.4 46 48 A P + 0 0 111 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.073 49.6 166.7 -59.2 160.1 105.4 35.9 86.6 47 49 A S + 0 0 40 -4,-0.1 -4,-0.0 3,-0.1 63,-0.0 -0.891 24.9 168.5-173.4 143.0 104.9 38.9 88.9 48 50 A M S > S+ 0 0 108 -2,-0.3 4,-2.1 3,-0.1 5,-0.2 0.626 88.2 35.1-121.2 -58.0 105.8 40.2 92.3 49 51 A R H > S+ 0 0 57 2,-0.2 4,-3.3 3,-0.2 5,-0.3 0.923 118.9 49.4 -66.9 -48.0 104.8 43.8 92.5 50 52 A T H > S+ 0 0 3 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.950 116.0 41.7 -60.3 -50.0 101.7 43.5 90.3 51 53 A R H > S+ 0 0 95 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.941 119.6 44.9 -62.5 -47.2 100.2 40.6 92.2 52 54 A T H X S+ 0 0 60 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.943 115.1 45.7 -63.5 -48.8 101.2 42.0 95.6 53 55 A S H X S+ 0 0 12 -4,-3.3 4,-2.6 -5,-0.2 -1,-0.2 0.898 116.2 44.5 -64.9 -41.4 100.0 45.6 95.0 54 56 A F H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.3 5,-0.2 0.937 114.7 49.3 -67.8 -44.7 96.6 44.6 93.4 55 57 A E H X S+ 0 0 74 -4,-2.3 4,-1.9 -5,-0.3 10,-0.2 0.941 116.8 41.2 -60.2 -46.7 96.0 42.0 96.1 56 58 A L H X S+ 0 0 79 -4,-2.8 4,-2.9 -5,-0.2 -1,-0.2 0.885 112.1 55.9 -68.7 -37.7 96.8 44.4 98.9 57 59 A G H X S+ 0 0 0 -4,-2.6 4,-1.1 -5,-0.3 6,-0.2 0.907 107.9 48.3 -60.2 -42.5 94.9 47.2 97.1 58 60 A A H ><>S+ 0 0 1 -4,-2.6 5,-2.9 1,-0.2 3,-0.6 0.941 113.2 48.6 -61.9 -47.7 91.8 45.1 97.0 59 61 A F H ><5S+ 0 0 147 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.905 108.3 52.9 -58.2 -46.3 92.2 44.3 100.7 60 62 A Q H 3<5S+ 0 0 17 -4,-2.9 -29,-2.4 1,-0.3 -1,-0.2 0.726 109.1 50.0 -65.8 -22.3 92.7 47.9 101.8 61 63 A L T <<5S- 0 0 0 -4,-1.1 -27,-2.1 -3,-0.6 -1,-0.3 0.244 124.5 -99.4 -99.9 12.1 89.5 49.0 100.0 62 64 A G T < 5S+ 0 0 35 -3,-1.6 -26,-2.5 1,-0.2 -3,-0.2 0.571 89.4 104.5 85.5 9.1 87.4 46.3 101.6 63 65 A G < - 0 0 14 -5,-2.9 2,-0.3 -28,-0.3 -1,-0.2 -0.253 62.4-120.6-106.5-163.5 87.4 43.9 98.7 64 66 A H E -b 38 0A 124 -27,-1.5 -25,-1.9 -30,-0.1 2,-0.4 -0.992 10.6-146.7-146.6 134.9 89.1 40.6 97.9 65 67 A A E -b 39 0A 10 -2,-0.3 2,-0.6 -10,-0.2 -25,-0.2 -0.846 5.7-155.7-104.1 138.0 91.4 39.5 95.1 66 68 A V E -b 40 0A 59 -27,-2.6 -25,-3.1 -2,-0.4 2,-0.6 -0.962 14.3-148.4-111.1 118.6 91.4 36.0 93.7 67 69 A V E -b 41 0A 29 -2,-0.6 2,-0.4 -27,-0.2 -25,-0.2 -0.798 19.1-177.7 -93.8 123.0 94.8 35.1 92.1 68 70 A L E -b 42 0A 45 -27,-2.9 -25,-3.0 -2,-0.6 -2,-0.0 -0.936 17.5-170.6-123.0 143.6 94.6 32.7 89.1 69 71 A Q >>> - 0 0 79 -2,-0.4 3,-2.6 -27,-0.2 4,-1.5 -0.785 20.3-144.9-133.7 88.9 97.3 31.2 86.9 70 72 A P B 345S+e 74 0B 13 0, 0.0 5,-0.2 0, 0.0 7,-0.0 -0.246 89.8 25.6 -53.2 134.5 95.9 29.3 83.9 71 73 A G T 345S+ 0 0 53 3,-2.2 4,-0.1 1,-0.1 -27,-0.0 0.167 125.8 54.5 94.3 -18.8 98.0 26.3 83.1 72 74 A K T <45S- 0 0 157 -3,-2.6 -1,-0.1 2,-0.2 3,-0.0 0.749 135.0 -16.6-107.3 -75.6 99.1 26.1 86.7 73 75 A D T <5S+ 0 0 95 -4,-1.5 2,-0.1 2,-0.1 -5,-0.1 0.795 130.7 55.2-101.9 -40.8 96.1 26.0 89.0 74 76 A A B > -f 78 0C 25 -2,-0.3 4,-2.3 -15,-0.2 3,-0.9 -0.662 24.1-123.6 -95.4 147.4 87.5 29.0 75.6 93 95 A I H 3> S+ 0 0 0 -15,-2.6 4,-3.1 -2,-0.3 5,-0.4 0.790 108.9 69.1 -57.2 -27.8 87.8 32.6 76.8 94 96 A A H 3> S+ 0 0 10 -16,-0.3 4,-1.5 1,-0.2 -1,-0.3 0.949 109.0 35.1 -56.3 -47.7 84.2 33.2 75.9 95 97 A E H <> S+ 0 0 92 -3,-0.9 4,-2.8 2,-0.2 5,-0.3 0.910 116.6 54.4 -72.7 -43.2 83.3 30.9 78.8 96 98 A V H X S+ 0 0 13 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.940 112.4 42.2 -57.0 -50.1 86.1 32.0 81.1 97 99 A A H X S+ 0 0 0 -4,-3.1 4,-1.6 1,-0.2 -1,-0.2 0.870 115.9 48.8 -66.3 -37.7 85.2 35.7 80.9 98 100 A R H < S+ 0 0 129 -4,-1.5 4,-0.4 -5,-0.4 -1,-0.2 0.901 113.3 46.9 -69.6 -41.3 81.5 35.1 81.2 99 101 A V H >X S+ 0 0 66 -4,-2.8 3,-2.1 1,-0.2 4,-0.7 0.953 112.2 48.6 -65.4 -50.7 81.9 32.8 84.2 100 102 A L H >X S+ 0 0 19 -4,-2.5 4,-2.9 1,-0.3 3,-1.1 0.862 104.5 62.4 -57.6 -33.6 84.3 35.1 86.0 101 103 A G H 3< S+ 0 0 14 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.659 99.9 53.2 -66.0 -16.2 81.8 37.9 85.3 102 104 A R H <4 S+ 0 0 212 -3,-2.1 -1,-0.3 -4,-0.4 -2,-0.2 0.630 119.6 34.1 -90.4 -16.4 79.3 36.1 87.4 103 105 A Y H << S+ 0 0 170 -3,-1.1 -2,-0.2 -4,-0.7 2,-0.2 0.858 115.4 40.5-101.6 -56.2 81.8 35.9 90.4 104 106 A V < - 0 0 9 -4,-2.9 -65,-0.2 -5,-0.1 3,-0.1 -0.522 58.9-141.1-100.5 168.1 83.9 39.0 90.4 105 107 A D S S+ 0 0 57 -67,-2.3 2,-0.3 1,-0.2 -66,-0.2 0.562 88.9 21.7 -99.3 -15.1 83.4 42.8 89.9 106 108 A L E -c 39 0A 2 -68,-0.9 -66,-2.5 30,-0.2 2,-0.4 -0.984 64.0-151.9-150.5 151.5 86.7 43.3 88.0 107 109 A I E -cd 40 138A 0 30,-2.2 32,-3.1 -2,-0.3 2,-0.4 -0.987 7.4-165.9-132.1 124.0 89.2 41.2 86.0 108 110 A G E -cd 41 139A 0 -68,-3.4 -66,-3.0 -2,-0.4 2,-0.4 -0.848 10.3-164.1-104.9 144.0 92.8 42.0 85.7 109 111 A V E -cd 42 140A 0 30,-2.6 32,-2.8 -2,-0.4 2,-0.5 -0.985 14.4-173.0-138.2 131.5 94.9 40.2 83.1 110 112 A R E +c 43 0A 19 -68,-2.6 -66,-2.4 -2,-0.4 2,-0.3 -0.981 20.8 153.4-117.8 119.9 98.7 39.8 82.6 111 113 A A - 0 0 11 31,-1.9 16,-0.2 -2,-0.5 15,-0.1 -0.800 24.5-156.7-153.2 104.6 99.8 38.2 79.4 112 114 A F - 0 0 54 -2,-0.3 32,-0.1 1,-0.1 31,-0.1 -0.290 36.7 -88.5 -75.0 161.9 103.2 38.8 77.7 113 115 A P - 0 0 9 0, 0.0 -1,-0.1 0, 0.0 70,-0.1 -0.257 29.6-126.3 -66.2 164.1 103.8 38.2 74.0 114 116 A K - 0 0 166 3,-0.2 4,-0.1 -3,-0.1 -2,-0.0 0.578 31.5-135.1 -86.4 -11.4 104.8 34.7 73.0 115 117 A F S S+ 0 0 45 2,-0.1 144,-1.5 1,-0.1 3,-0.1 0.619 80.9 97.6 66.4 17.3 107.9 36.1 71.2 116 118 A V S S+ 0 0 101 1,-0.3 2,-0.4 142,-0.2 -1,-0.1 0.836 94.5 8.9 -98.2 -44.9 107.3 33.9 68.1 117 119 A D >> - 0 0 66 1,-0.1 4,-2.4 142,-0.1 3,-1.1 -0.907 55.6-162.5-142.7 109.9 105.5 36.2 65.8 118 120 A W H 3> S+ 0 0 23 -2,-0.4 4,-3.1 137,-0.3 5,-0.2 0.809 91.9 66.1 -62.3 -28.9 105.1 40.0 66.6 119 121 A S H 34 S+ 0 0 92 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.857 110.6 37.0 -60.3 -33.4 102.3 40.2 64.0 120 122 A K H X4 S+ 0 0 155 -3,-1.1 3,-1.3 2,-0.1 5,-0.5 0.903 117.2 49.8 -83.5 -45.6 100.3 37.9 66.3 121 123 A D H >< S+ 0 0 20 -4,-2.4 3,-1.7 1,-0.3 -2,-0.2 0.882 103.5 60.6 -61.4 -39.4 101.5 39.4 69.6 122 124 A R T 3< S+ 0 0 75 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.1 0.618 88.4 72.9 -66.9 -10.8 100.8 42.9 68.6 123 125 A E T < S- 0 0 92 -3,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.696 94.0-139.8 -76.6 -17.0 97.1 42.2 68.2 124 126 A D <> + 0 0 17 -3,-1.7 4,-2.6 -4,-0.3 5,-0.3 0.908 36.4 169.0 60.2 44.4 96.7 42.0 72.0 125 127 A Q H > + 0 0 65 -5,-0.5 4,-2.3 1,-0.2 5,-0.2 0.874 66.6 50.3 -57.6 -45.5 94.4 39.0 71.6 126 128 A V H > S+ 0 0 29 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.969 115.5 41.2 -60.5 -54.4 94.3 38.0 75.2 127 129 A L H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.919 116.3 49.3 -59.9 -46.8 93.4 41.5 76.6 128 130 A K H X S+ 0 0 94 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.868 109.7 52.7 -62.1 -36.5 91.0 42.2 73.8 129 131 A S H X S+ 0 0 15 -4,-2.3 4,-2.6 -5,-0.3 5,-0.3 0.907 108.9 48.7 -67.0 -41.8 89.2 38.9 74.3 130 132 A F H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.943 113.4 47.2 -62.8 -44.6 88.7 39.5 78.0 131 133 A A H < S+ 0 0 17 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.871 113.7 49.7 -63.9 -36.1 87.4 43.0 77.3 132 134 A K H < S+ 0 0 131 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.948 121.9 29.2 -67.9 -50.5 85.1 41.6 74.6 133 135 A Y H < S+ 0 0 38 -4,-2.6 -2,-0.2 -5,-0.1 -1,-0.2 0.656 96.8 97.9 -88.9 -16.9 83.6 38.7 76.6 134 136 A S < - 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0 0 0 43,-0.1 -2,-2.1 -140,-0.1 41,-0.2 -0.897 68.9-148.9-139.7 166.4 101.5 47.9 77.0 146 148 A H >> + 0 0 3 39,-0.6 4,-1.7 -2,-0.3 3,-0.7 -0.550 22.9 167.1-141.5 68.8 101.6 48.5 80.8 147 149 A P H 3> S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.773 77.1 58.7 -57.1 -31.0 99.2 51.4 81.6 148 150 A C H 3> S+ 0 0 0 -8,-0.5 4,-1.8 1,-0.2 5,-0.2 0.906 107.0 48.5 -66.7 -37.3 99.3 50.8 85.3 149 151 A Q H <> S+ 0 0 5 -3,-0.7 4,-3.0 1,-0.2 5,-0.2 0.888 105.4 59.5 -67.0 -39.3 103.1 51.3 85.2 150 152 A E H X S+ 0 0 3 -4,-1.7 4,-2.8 1,-0.2 -1,-0.2 0.917 109.0 42.6 -54.9 -46.7 102.6 54.5 83.2 151 153 A L H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.870 113.6 50.1 -71.7 -36.6 100.5 56.1 86.0 152 154 A A H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.932 114.9 46.4 -64.4 -42.9 102.8 54.9 88.8 153 155 A H H X S+ 0 0 2 -4,-3.0 4,-2.0 2,-0.2 -2,-0.2 0.934 113.0 48.6 -62.6 -50.1 105.7 56.3 86.8 154 156 A A H X S+ 0 0 2 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.917 111.2 49.6 -59.4 -46.4 103.9 59.6 86.1 155 157 A L H X S+ 0 0 7 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.918 108.9 52.8 -60.8 -42.5 102.8 60.1 89.7 156 158 A A H X S+ 0 0 4 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.894 110.8 47.8 -60.1 -39.4 106.4 59.5 90.9 157 159 A L H X S+ 0 0 1 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.922 111.4 48.7 -67.9 -44.0 107.6 62.1 88.5 158 160 A Q H X>S+ 0 0 20 -4,-2.6 5,-1.7 1,-0.2 4,-0.8 0.857 113.0 49.6 -64.3 -33.5 105.0 64.7 89.5 159 161 A E H <5S+ 0 0 79 -4,-2.4 3,-0.3 -5,-0.2 -2,-0.2 0.921 110.4 50.1 -70.3 -42.5 105.9 63.9 93.1 160 162 A H H <5S+ 0 0 91 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.928 117.8 37.6 -61.2 -47.6 109.6 64.4 92.4 161 163 A F H <5S- 0 0 56 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.523 107.6-124.2 -83.9 -5.1 109.2 67.7 90.7 162 164 A G T <5S+ 0 0 68 -4,-0.8 -3,-0.2 -3,-0.3 -4,-0.1 0.811 79.0 77.9 68.1 32.5 106.5 68.9 93.0 163 165 A T S + 0 0 0 -2,-0.8 3,-1.9 31,-0.4 -1,-0.1 0.372 28.8 133.6 -99.1 1.1 105.7 68.0 83.5 167 169 A R T 3 + 0 0 145 1,-0.2 32,-0.2 32,-0.1 31,-0.1 -0.234 67.7 27.9 -54.5 138.1 105.7 70.0 80.3 168 170 A G T 3 S+ 0 0 53 30,-1.1 -1,-0.2 1,-0.3 2,-0.2 0.067 87.7 124.5 99.1 -26.2 109.2 71.3 79.4 169 171 A K < - 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0 0 26 0, 0.0 2,-0.2 0, 0.0 71,-0.1 -0.726 47.9-167.4 -83.0 123.0 115.1 39.6 74.5 182 184 A L - 0 0 47 -2,-0.5 71,-2.6 1,-0.1 -4,-0.0 -0.556 25.2 -71.8-112.2 175.5 112.2 41.0 76.5 183 185 A N - 0 0 7 69,-0.2 4,-0.2 -2,-0.2 3,-0.2 -0.255 26.9-148.3 -60.2 142.2 108.7 42.6 76.1 184 186 A T S > S+ 0 0 2 1,-0.2 4,-3.2 2,-0.1 3,-0.4 0.525 72.4 104.7 -90.0 -6.2 108.5 46.1 74.6 185 187 A A H > S+ 0 0 0 -42,-0.3 4,-2.7 1,-0.2 -39,-0.6 0.848 78.5 44.6 -40.2 -58.8 105.4 46.8 76.7 186 188 A V H > S+ 0 0 3 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.896 116.5 47.8 -59.2 -39.9 107.0 49.0 79.4 187 189 A A H > S+ 0 0 0 -3,-0.4 4,-2.5 -4,-0.2 5,-0.2 0.932 110.9 50.5 -66.3 -45.8 108.9 50.9 76.7 188 190 A N H X S+ 0 0 0 -4,-3.2 4,-1.9 1,-0.2 -2,-0.2 0.925 114.5 45.4 -56.6 -44.8 105.7 51.3 74.6 189 191 A S H X S+ 0 0 2 -4,-2.7 4,-2.7 -5,-0.3 5,-0.3 0.868 110.2 52.5 -67.6 -38.9 103.9 52.6 77.7 190 192 A A H X S+ 0 0 3 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.939 110.3 48.3 -63.6 -46.2 106.7 55.0 78.7 191 193 A L H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 5,-0.2 0.916 113.6 49.9 -58.7 -43.9 106.8 56.6 75.3 192 194 A T H X S+ 0 0 0 -4,-1.9 4,-1.7 -5,-0.2 -2,-0.2 0.932 116.3 36.8 -61.9 -52.1 103.0 56.9 75.4 193 195 A I H X S+ 0 0 3 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.863 112.6 57.3 -73.9 -35.1 102.7 58.5 78.9 194 196 A A H <>S+ 0 0 0 -4,-2.6 5,-2.1 -5,-0.3 -1,-0.2 0.890 114.1 39.7 -62.6 -39.6 105.8 60.7 78.6 195 197 A T H ><5S+ 0 0 0 -4,-1.6 3,-1.4 -5,-0.3 34,-0.3 0.843 111.4 56.8 -77.6 -34.1 104.4 62.3 75.4 196 198 A R H 3<5S+ 0 0 24 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.825 105.8 53.2 -64.6 -29.9 100.9 62.5 76.8 197 199 A M T 3<5S- 0 0 1 -4,-1.9 -31,-0.4 -5,-0.1 -1,-0.3 0.467 119.6-114.6 -82.9 -4.9 102.3 64.4 79.7 198 200 A G T < 5 + 0 0 0 -3,-1.4 -30,-1.1 1,-0.2 -3,-0.2 0.752 62.0 148.1 79.6 25.9 103.9 66.9 77.3 199 201 A M < - 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