==== 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 3M5D . 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) . 13988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 70.5 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 . 22 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 3 0 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 0 140 0, 0.0 2,-0.4 0, 0.0 135,-0.1 0.000 360.0 360.0 360.0 125.7 80.5 49.0 78.0 2 4 A K - 0 0 96 329,-0.2 2,-0.2 135,-0.0 136,-0.0 -0.751 360.0-177.9 -95.0 134.6 83.8 50.7 78.8 3 5 A H - 0 0 32 -2,-0.4 2,-0.5 134,-0.2 3,-0.2 -0.712 30.1-128.6-119.7 171.7 87.1 48.8 79.2 4 6 A F B +a 139 0A 0 134,-2.8 136,-2.7 -2,-0.2 3,-0.1 -0.754 57.0 131.8-123.0 81.7 90.6 49.7 80.1 5 7 A L S S- 0 0 27 -2,-0.5 2,-0.3 1,-0.4 -1,-0.1 0.720 76.5 -1.8-100.9 -30.7 92.6 48.2 77.2 6 8 A N > - 0 0 15 -3,-0.2 3,-1.3 140,-0.1 -1,-0.4 -0.961 57.1-130.4-160.2 143.2 94.8 51.1 76.3 7 9 A T G > S+ 0 0 0 -2,-0.3 3,-2.2 1,-0.3 8,-0.1 0.839 107.5 70.4 -65.5 -29.5 95.2 54.7 77.5 8 10 A Q G 3 S+ 0 0 36 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.748 91.5 59.9 -58.1 -24.0 95.0 55.7 73.8 9 11 A D G < S+ 0 0 88 -3,-1.3 2,-0.3 2,-0.1 -1,-0.3 0.624 98.3 73.0 -79.3 -13.9 91.3 54.7 74.0 10 12 A W S < S- 0 0 16 -3,-2.2 -6,-0.0 -4,-0.3 2,-0.0 -0.758 85.4-113.4-105.3 150.3 90.6 57.3 76.7 11 13 A S > - 0 0 53 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.260 31.6-110.0 -71.9 165.3 90.4 61.0 76.5 12 14 A R H > S+ 0 0 68 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.891 118.9 54.0 -63.9 -39.4 93.0 63.2 78.2 13 15 A A H > S+ 0 0 70 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.890 108.3 48.7 -62.6 -41.3 90.4 64.3 80.8 14 16 A E H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.883 111.8 49.5 -67.0 -38.9 89.5 60.8 81.7 15 17 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.905 109.8 51.0 -66.2 -41.3 93.2 59.9 82.1 16 18 A D H X S+ 0 0 58 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.865 109.1 51.8 -63.4 -36.6 93.8 62.9 84.3 17 19 A A H X S+ 0 0 59 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.888 109.0 50.3 -67.6 -38.4 90.9 61.9 86.4 18 20 A L H X S+ 0 0 9 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.953 111.0 48.4 -62.8 -50.1 92.3 58.3 86.8 19 21 A L H X S+ 0 0 6 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.882 113.2 48.4 -57.6 -40.2 95.7 59.7 87.8 20 22 A T H X S+ 0 0 99 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.889 110.2 49.9 -68.7 -40.6 94.1 62.0 90.3 21 23 A Q H X S+ 0 0 60 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.831 108.4 55.5 -66.8 -29.9 91.9 59.2 91.8 22 24 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.901 106.4 49.5 -68.1 -40.4 95.1 57.2 92.1 23 25 A A H X S+ 0 0 39 -4,-1.7 4,-0.9 2,-0.2 -2,-0.2 0.879 111.0 50.6 -65.3 -37.7 96.7 60.0 94.1 24 26 A L H >X S+ 0 0 80 -4,-2.0 4,-1.9 1,-0.2 3,-0.7 0.926 110.0 49.0 -65.5 -45.1 93.6 60.0 96.3 25 27 A F H 3< S+ 0 0 4 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.804 105.0 59.3 -64.9 -28.1 93.8 56.3 96.8 26 28 A K H 3< S+ 0 0 56 -4,-1.7 3,-0.3 1,-0.2 -1,-0.3 0.785 110.0 43.3 -71.2 -24.9 97.5 56.6 97.7 27 29 A R H << S+ 0 0 213 -4,-0.9 2,-0.3 -3,-0.7 -2,-0.2 0.797 129.2 25.8 -88.4 -31.2 96.5 58.9 100.5 28 30 A N < + 0 0 101 -4,-1.9 -1,-0.2 1,-0.1 -2,-0.1 -0.724 69.2 175.0-133.6 82.3 93.6 56.8 101.7 29 31 A K + 0 0 111 -3,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.805 58.8 74.8 -61.1 -34.2 94.2 53.1 100.7 30 32 A L + 0 0 132 31,-0.1 2,-0.3 2,-0.0 31,-0.2 -0.644 61.5 133.1 -85.7 137.1 91.2 51.6 102.4 31 33 A G - 0 0 30 29,-2.4 3,-0.1 -2,-0.3 -2,-0.0 -0.901 55.6-118.5-160.5-171.6 87.8 52.1 100.8 32 34 A S > + 0 0 76 -2,-0.3 3,-1.5 1,-0.1 29,-0.1 0.128 67.5 116.8-130.8 20.3 84.5 50.5 99.7 33 35 A E T 3 S+ 0 0 79 1,-0.3 29,-0.1 30,-0.0 -1,-0.1 0.734 92.2 32.3 -61.4 -23.1 84.4 51.1 95.9 34 36 A L T > S+ 0 0 6 27,-2.1 3,-2.7 24,-0.1 -1,-0.3 0.072 82.5 156.1-120.7 22.9 84.5 47.3 95.4 35 37 A K T < S- 0 0 140 -3,-1.5 28,-0.2 1,-0.3 27,-0.1 -0.299 79.8 -2.5 -55.8 121.1 82.6 46.1 98.5 36 38 A G T 3 S+ 0 0 77 26,-1.9 -1,-0.3 1,-0.3 2,-0.2 0.478 113.1 114.3 76.0 1.6 81.2 42.7 97.8 37 39 A K < - 0 0 77 -3,-2.7 27,-1.5 25,-0.1 2,-0.3 -0.570 47.8-156.6-102.4 167.6 82.6 42.8 94.2 38 40 A S E -b 64 0A 26 25,-0.2 67,-1.8 -2,-0.2 68,-0.8 -0.942 10.3-153.3-143.3 163.5 85.3 40.7 92.5 39 41 A I E -bc 65 106A 0 25,-1.8 27,-2.9 -2,-0.3 2,-0.6 -0.998 15.3-139.2-137.5 138.0 87.8 40.6 89.7 40 42 A A E -bc 66 107A 1 66,-2.3 68,-3.6 -2,-0.4 2,-0.9 -0.891 13.4-158.1 -98.9 120.6 89.2 37.6 87.9 41 43 A L E -bc 67 108A 0 25,-2.8 27,-2.8 -2,-0.6 2,-0.8 -0.866 10.8-166.0 -99.9 100.7 93.0 38.0 87.3 42 44 A V E -bc 68 109A 3 66,-2.7 68,-2.5 -2,-0.9 2,-0.6 -0.802 4.2-168.9 -95.3 108.7 93.7 35.7 84.3 43 45 A F E + c 0 110A 9 25,-3.3 68,-0.1 -2,-0.8 4,-0.1 -0.862 25.0 167.7-104.6 117.3 97.4 35.1 83.9 44 46 A F S S+ 0 0 59 66,-2.2 67,-0.1 -2,-0.6 -1,-0.1 0.421 77.6 35.4 -98.1 -4.2 98.8 33.4 80.8 45 47 A N S S- 0 0 44 65,-0.2 65,-0.1 1,-0.1 0, 0.0 -0.920 99.2 -75.3-142.2 167.4 102.3 34.6 81.8 46 48 A P + 0 0 105 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.147 49.8 166.9 -61.9 160.8 104.4 35.1 85.0 47 49 A S + 0 0 39 -4,-0.1 -4,-0.0 3,-0.1 63,-0.0 -0.883 24.7 167.8-174.3 141.9 103.9 38.1 87.3 48 50 A M S > S+ 0 0 107 -2,-0.3 4,-2.2 3,-0.1 5,-0.2 0.634 86.8 36.0-120.9 -59.0 104.8 39.4 90.7 49 51 A R H > S+ 0 0 54 2,-0.2 4,-3.4 3,-0.2 5,-0.3 0.937 119.7 47.3 -63.8 -51.5 103.9 43.1 90.9 50 52 A T H > S+ 0 0 3 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.943 116.1 43.4 -58.2 -51.8 100.7 42.9 88.8 51 53 A R H > S+ 0 0 90 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.962 119.7 42.7 -59.2 -53.0 99.3 39.8 90.6 52 54 A T H X S+ 0 0 61 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.918 116.4 46.9 -60.6 -46.9 100.2 41.2 94.1 53 55 A S H X S+ 0 0 11 -4,-3.4 4,-2.0 -5,-0.2 -1,-0.2 0.879 115.7 44.3 -66.8 -39.7 99.0 44.8 93.4 54 56 A F H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 5,-0.2 0.922 114.3 49.7 -71.5 -41.3 95.7 43.8 91.8 55 57 A E H X S+ 0 0 76 -4,-2.5 4,-1.8 -5,-0.3 10,-0.3 0.935 116.5 41.2 -62.3 -46.9 95.0 41.2 94.5 56 58 A L H X S+ 0 0 78 -4,-2.4 4,-2.9 -5,-0.2 -1,-0.2 0.849 111.2 57.5 -68.2 -37.4 95.7 43.6 97.3 57 59 A G H X S+ 0 0 0 -4,-2.0 4,-1.0 -5,-0.2 6,-0.2 0.917 107.7 47.0 -60.3 -43.7 94.0 46.5 95.6 58 60 A A H ><>S+ 0 0 0 -4,-2.2 5,-3.3 1,-0.2 3,-0.6 0.935 113.2 49.7 -62.8 -45.9 90.7 44.5 95.4 59 61 A F H ><5S+ 0 0 141 -4,-1.8 3,-1.9 1,-0.2 -2,-0.2 0.922 107.6 52.6 -58.6 -49.2 91.1 43.5 99.0 60 62 A Q H 3<5S+ 0 0 19 -4,-2.9 -29,-2.4 1,-0.3 -1,-0.2 0.710 108.9 50.9 -62.9 -21.2 91.7 47.1 100.2 61 63 A L T <<5S- 0 0 0 -4,-1.0 -27,-2.1 -3,-0.6 -1,-0.3 0.154 126.1 -99.3-102.1 18.0 88.5 48.3 98.4 62 64 A G T < 5S+ 0 0 37 -3,-1.9 -26,-1.9 1,-0.2 -3,-0.2 0.553 89.1 110.8 79.1 9.5 86.4 45.6 100.0 63 65 A G < - 0 0 12 -5,-3.3 2,-0.4 -28,-0.2 -25,-0.2 -0.233 60.3-123.5-102.7-167.4 86.5 43.3 97.0 64 66 A H E -b 38 0A 124 -27,-1.5 -25,-1.8 -30,-0.2 2,-0.4 -0.988 10.5-148.8-144.3 132.5 88.1 39.9 96.2 65 67 A A E -b 39 0A 9 -2,-0.4 2,-0.6 -10,-0.3 -25,-0.2 -0.845 5.5-155.1-102.4 134.2 90.4 38.9 93.4 66 68 A V E -b 40 0A 59 -27,-2.9 -25,-2.8 -2,-0.4 2,-0.6 -0.940 14.1-147.8-106.6 118.1 90.4 35.3 92.0 67 69 A V E -b 41 0A 31 -2,-0.6 2,-0.4 -27,-0.2 -25,-0.2 -0.776 19.7-178.3 -91.9 120.7 93.7 34.4 90.5 68 70 A L E -b 42 0A 44 -27,-2.8 -25,-3.3 -2,-0.6 -2,-0.0 -0.943 16.8-173.1-121.6 139.0 93.5 32.1 87.5 69 71 A Q >>> - 0 0 66 -2,-0.4 3,-2.5 -27,-0.2 4,-2.1 -0.801 22.6-142.0-131.8 89.9 96.3 30.6 85.4 70 72 A P B 345S+e 74 0B 15 0, 0.0 5,-0.2 0, 0.0 7,-0.0 -0.214 89.4 21.8 -50.7 135.0 95.0 28.7 82.3 71 73 A G T 345S+ 0 0 53 3,-2.2 4,-0.1 1,-0.1 -27,-0.0 0.255 124.7 57.3 88.7 -13.9 97.0 25.6 81.7 72 74 A K T <45S- 0 0 167 -3,-2.5 -1,-0.1 2,-0.2 3,-0.1 0.752 135.8 -17.6-110.8 -57.9 98.2 25.5 85.3 73 75 A D T <5S+ 0 0 94 -4,-2.1 2,-0.1 2,-0.1 -5,-0.1 0.654 131.2 54.9-117.9 -44.2 95.1 25.4 87.4 74 76 A A B > -f 78 0C 18 -2,-0.3 4,-2.1 -15,-0.2 3,-0.9 -0.644 25.7-121.9 -92.2 148.5 86.6 28.5 73.9 93 95 A I H 3> S+ 0 0 0 -15,-2.5 4,-3.2 -2,-0.3 5,-0.4 0.803 110.2 69.0 -55.9 -29.6 87.1 32.1 75.1 94 96 A A H 3> S+ 0 0 8 -16,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.933 107.7 34.8 -56.0 -48.1 83.4 32.7 74.2 95 97 A E H <> S+ 0 0 92 -3,-0.9 4,-2.9 2,-0.2 5,-0.2 0.883 117.7 53.7 -74.4 -38.9 82.3 30.4 77.1 96 98 A V H X S+ 0 0 13 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.933 112.1 42.9 -61.8 -48.0 85.2 31.4 79.4 97 99 A A H X S+ 0 0 0 -4,-3.2 4,-1.7 2,-0.2 -1,-0.2 0.879 117.0 47.4 -67.4 -38.4 84.4 35.1 79.2 98 100 A R H < S+ 0 0 126 -4,-1.4 4,-0.5 -5,-0.4 -2,-0.2 0.907 113.9 46.8 -69.8 -42.6 80.7 34.6 79.5 99 101 A V H >X S+ 0 0 64 -4,-2.9 3,-2.1 1,-0.2 4,-0.7 0.966 113.0 48.3 -63.2 -52.5 81.0 32.2 82.4 100 102 A L H >X S+ 0 0 16 -4,-2.6 4,-2.9 1,-0.3 3,-1.3 0.861 105.1 61.2 -54.9 -36.4 83.4 34.5 84.3 101 103 A G H 3< S+ 0 0 14 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.659 100.3 53.9 -65.9 -16.2 81.0 37.4 83.5 102 104 A R H <4 S+ 0 0 215 -3,-2.1 -1,-0.3 -4,-0.5 -2,-0.2 0.608 118.8 34.9 -90.7 -14.7 78.4 35.5 85.6 103 105 A Y H << S+ 0 0 171 -3,-1.3 -2,-0.2 -4,-0.7 2,-0.2 0.847 115.6 40.3-102.2 -56.0 80.8 35.3 88.5 104 106 A V < - 0 0 8 -4,-2.9 -65,-0.2 1,-0.1 -1,-0.1 -0.561 59.4-140.2-103.0 165.4 82.9 38.5 88.7 105 107 A D S S+ 0 0 56 -67,-1.8 2,-0.3 -2,-0.2 -66,-0.2 0.553 89.3 22.0 -95.6 -11.6 82.4 42.2 88.1 106 108 A L E -c 39 0A 2 -68,-0.8 -66,-2.3 30,-0.2 2,-0.4 -0.989 63.9-150.0-153.5 152.5 85.7 42.7 86.3 107 109 A I E -cd 40 138A 0 30,-2.2 32,-2.8 -2,-0.3 2,-0.4 -0.990 7.4-165.8-131.3 126.7 88.2 40.7 84.4 108 110 A G E -cd 41 139A 0 -68,-3.6 -66,-2.7 -2,-0.4 2,-0.4 -0.843 11.2-165.7-106.3 146.1 91.9 41.3 84.1 109 111 A V E -cd 42 140A 0 30,-2.4 32,-2.9 -2,-0.4 2,-0.5 -0.979 13.9-174.3-142.4 132.0 94.0 39.6 81.5 110 112 A R E +c 43 0A 18 -68,-2.5 -66,-2.2 -2,-0.4 33,-0.2 -0.981 18.8 152.0-120.5 126.7 97.7 39.1 80.9 111 113 A A - 0 0 12 31,-2.3 16,-0.2 -2,-0.5 15,-0.1 -0.693 25.6-154.7-159.8 100.3 99.1 37.5 77.8 112 114 A F - 0 0 48 -2,-0.2 32,-0.1 1,-0.1 31,-0.1 -0.318 34.5 -96.4 -71.4 156.7 102.5 38.2 76.2 113 115 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 70,-0.1 -0.244 27.3-123.5 -67.7 164.7 103.0 37.6 72.5 114 116 A K - 0 0 135 3,-0.1 4,-0.1 -3,-0.1 -2,-0.0 0.475 32.5-130.4 -89.2 -3.0 104.6 34.3 71.4 115 117 A F S S+ 0 0 47 1,-0.1 144,-0.6 2,-0.1 3,-0.0 0.929 85.4 90.0 53.9 52.3 107.5 35.9 69.6 116 118 A V S S+ 0 0 97 142,-0.2 2,-0.2 143,-0.1 -1,-0.1 0.455 94.1 21.1-141.4 -31.6 107.0 33.9 66.4 117 119 A D >> - 0 0 77 1,-0.1 4,-2.8 142,-0.0 3,-1.6 -0.666 56.1-176.4-147.4 83.8 104.7 35.9 64.3 118 120 A W H 3> S+ 0 0 18 1,-0.3 4,-3.1 137,-0.2 5,-0.1 0.787 87.8 64.5 -52.3 -27.5 104.5 39.6 65.2 119 121 A S H 34 S+ 0 0 91 2,-0.2 -1,-0.3 1,-0.2 4,-0.1 0.899 111.0 35.0 -63.2 -40.0 101.8 39.9 62.5 120 122 A K H X4 S+ 0 0 99 -3,-1.6 3,-1.6 2,-0.1 5,-0.4 0.929 119.0 50.7 -78.1 -48.2 99.6 37.6 64.7 121 123 A D H >< S+ 0 0 16 -4,-2.8 3,-2.4 1,-0.3 -2,-0.2 0.905 102.3 60.3 -55.9 -46.3 100.8 38.9 68.0 122 124 A R T 3< S+ 0 0 72 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.1 0.579 89.8 73.2 -62.1 -8.3 100.2 42.6 67.1 123 125 A E T < S- 0 0 94 -3,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.668 93.6-141.5 -80.5 -14.9 96.6 41.7 66.6 124 126 A D <> + 0 0 12 -3,-2.4 4,-2.4 -4,-0.3 5,-0.2 0.920 35.0 169.4 56.5 45.6 96.1 41.5 70.4 125 127 A Q H > + 0 0 51 -5,-0.4 4,-2.7 2,-0.2 5,-0.2 0.893 66.3 50.6 -56.4 -49.8 93.8 38.5 69.9 126 128 A V H > S+ 0 0 20 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.949 114.7 42.0 -56.7 -54.3 93.6 37.4 73.5 127 129 A L H > S+ 0 0 2 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.916 116.3 49.0 -61.2 -45.4 92.7 40.9 74.9 128 130 A K H X S+ 0 0 91 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.876 108.8 53.9 -63.6 -36.9 90.3 41.6 72.1 129 131 A S H X S+ 0 0 14 -4,-2.7 4,-2.4 -5,-0.2 5,-0.3 0.942 110.2 46.5 -63.1 -46.5 88.6 38.2 72.5 130 132 A F H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.943 112.5 50.0 -60.1 -47.0 88.0 39.0 76.2 131 133 A A H < S+ 0 0 19 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.812 113.1 48.0 -61.0 -31.7 86.7 42.5 75.4 132 134 A K H < S+ 0 0 139 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.918 121.2 30.9 -76.9 -45.1 84.3 41.1 72.8 133 135 A Y H < S+ 0 0 34 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.701 95.9 98.1 -89.6 -21.1 82.7 38.2 74.8 134 136 A S < - 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0 0 0 -140,-0.1 -2,-2.0 43,-0.1 41,-0.2 -0.910 69.5-148.4-138.2 163.8 100.8 47.2 75.5 146 148 A H >> + 0 0 3 39,-0.6 4,-1.7 -2,-0.3 3,-0.7 -0.524 23.1 167.1-138.1 68.1 100.9 47.8 79.2 147 149 A P H 3> S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.734 77.0 56.9 -55.0 -31.1 98.4 50.7 80.1 148 150 A C H 3> S+ 0 0 0 -8,-0.4 4,-1.9 1,-0.2 5,-0.2 0.883 108.2 49.1 -69.6 -36.3 98.5 50.1 83.9 149 151 A Q H <> S+ 0 0 6 -3,-0.7 4,-2.6 2,-0.2 5,-0.2 0.886 105.1 59.6 -66.8 -38.9 102.2 50.5 83.8 150 152 A E H X S+ 0 0 3 -4,-1.7 4,-2.9 1,-0.2 -2,-0.2 0.937 108.4 43.0 -54.6 -50.5 101.8 53.7 81.8 151 153 A L H X S+ 0 0 1 -4,-1.7 4,-2.9 2,-0.2 5,-0.2 0.891 112.6 51.0 -65.5 -41.2 99.7 55.3 84.5 152 154 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.913 114.1 47.1 -61.1 -41.6 102.0 54.1 87.4 153 155 A H H X S+ 0 0 2 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.941 112.5 48.3 -64.3 -49.8 104.9 55.6 85.4 154 156 A A H X S+ 0 0 1 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.901 111.7 49.3 -60.1 -42.9 103.1 58.9 84.7 155 157 A L H X S+ 0 0 7 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.909 109.4 52.5 -64.3 -40.9 102.1 59.3 88.4 156 158 A A H X S+ 0 0 5 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.892 111.4 46.8 -61.2 -41.0 105.7 58.6 89.5 157 159 A L H X S+ 0 0 1 -4,-2.2 4,-2.6 2,-0.2 6,-0.2 0.920 111.4 50.5 -68.1 -43.0 107.0 61.3 87.1 158 160 A Q H X>S+ 0 0 22 -4,-2.5 5,-1.8 1,-0.2 4,-0.8 0.898 113.5 46.2 -62.1 -39.7 104.3 63.8 88.2 159 161 A E H <5S+ 0 0 82 -4,-2.5 3,-0.4 2,-0.2 -1,-0.2 0.918 111.8 50.9 -68.8 -43.9 105.2 63.2 91.9 160 162 A H H <5S+ 0 0 82 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.926 117.2 38.9 -59.4 -46.8 109.0 63.4 91.2 161 163 A F H <5S- 0 0 50 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.519 108.1-123.7 -82.6 -6.6 108.7 66.7 89.4 162 164 A G T <5S+ 0 0 67 -4,-0.8 -3,-0.2 -3,-0.4 -4,-0.1 0.750 78.5 78.6 71.5 25.4 106.0 68.1 91.7 163 165 A T S + 0 0 1 -2,-0.7 3,-1.6 31,-0.5 -1,-0.1 0.334 30.3 132.2-101.1 6.1 105.1 67.3 82.2 167 169 A R T 3 + 0 0 155 1,-0.2 32,-0.2 32,-0.1 3,-0.1 -0.307 67.1 33.7 -58.7 138.6 105.4 69.4 79.1 168 170 A G T 3 S+ 0 0 52 30,-0.8 2,-0.4 1,-0.3 -1,-0.2 0.386 87.6 126.2 96.1 -4.0 108.9 70.6 78.5 169 171 A K < - 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0 0 19 0, 0.0 2,-0.2 0, 0.0 71,-0.1 -0.529 41.4-162.3 -72.8 134.0 114.1 38.9 72.6 182 184 A L - 0 0 45 -2,-0.2 71,-2.0 1,-0.1 -4,-0.0 -0.709 27.2 -75.7-117.3 168.6 111.5 40.4 74.8 183 185 A N - 0 0 8 -2,-0.2 3,-0.3 69,-0.2 4,-0.3 -0.270 25.8-150.0 -59.9 140.6 108.0 41.9 74.5 184 186 A T S > S+ 0 0 0 1,-0.2 4,-3.3 2,-0.1 3,-0.5 0.507 71.8 105.7 -89.1 -6.6 107.8 45.5 73.1 185 187 A A H > S+ 0 0 0 -42,-0.3 4,-2.4 1,-0.3 -39,-0.6 0.863 79.8 43.4 -38.0 -59.5 104.7 46.1 75.2 186 188 A V H > S+ 0 0 4 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.876 115.9 49.1 -60.4 -38.2 106.3 48.2 77.9 187 189 A A H > S+ 0 0 0 -3,-0.5 4,-2.3 -4,-0.3 5,-0.2 0.924 110.8 49.9 -67.2 -44.0 108.2 50.2 75.2 188 190 A N H X S+ 0 0 0 -4,-3.3 4,-1.7 1,-0.2 -2,-0.2 0.894 113.5 47.5 -60.9 -39.8 105.1 50.7 73.1 189 191 A S H X S+ 0 0 2 -4,-2.4 4,-3.0 -5,-0.3 5,-0.3 0.881 110.0 50.4 -69.5 -40.6 103.3 52.0 76.3 190 192 A A H X S+ 0 0 3 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.931 110.7 49.4 -63.6 -45.8 106.1 54.3 77.4 191 193 A L H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.916 114.0 48.5 -58.8 -42.4 106.2 55.9 73.9 192 194 A T H X S+ 0 0 0 -4,-1.7 4,-1.6 -5,-0.2 -2,-0.2 0.947 117.2 37.3 -64.8 -52.4 102.4 56.3 74.1 193 195 A I H X S+ 0 0 2 -4,-3.0 4,-1.4 2,-0.2 -2,-0.2 0.847 112.5 57.1 -72.8 -34.5 102.1 57.8 77.6 194 196 A A H <>S+ 0 0 0 -4,-2.9 5,-2.0 -5,-0.3 -1,-0.2 0.919 114.0 40.1 -62.7 -40.8 105.2 60.0 77.3 195 197 A T H ><5S+ 0 0 0 -4,-1.6 3,-1.1 -5,-0.3 34,-0.3 0.811 110.5 57.2 -77.0 -30.7 103.9 61.7 74.2 196 198 A R H 3<5S+ 0 0 10 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.766 105.5 53.1 -70.2 -24.2 100.3 61.9 75.5 197 199 A M T 3<5S- 0 0 3 -4,-1.4 -31,-0.5 -5,-0.1 -1,-0.3 0.467 119.0-115.6 -87.8 -3.8 101.7 63.8 78.5 198 200 A G T < 5 + 0 0 1 -3,-1.1 -30,-0.8 1,-0.2 -3,-0.2 0.699 61.6 148.0 79.9 21.7 103.4 66.2 76.0 199 201 A M < - 0 0 0 -5,-2.0 31,-1.7 -32,-0.2 2,-1.0 -0.306 59.5-100.2 -82.5 170.0 107.0 65.6 76.8 200 202 A D E -gi 170 230D 40 -31,-3.3 -29,-3.1 29,-0.3 2,-0.4 -0.816 50.3-159.0 -92.5 101.8 109.9 65.8 74.3 201 203 A V E -gi 171 231D 0 29,-3.1 31,-0.7 -2,-1.0 2,-0.5 -0.686 20.0-176.6 -95.1 135.6 110.4 62.1 73.5 202 204 A T E -gi 172 232D 17 -31,-2.5 -29,-2.5 -2,-0.4 2,-0.9 -0.993 15.8-151.1-126.6 121.7 113.4 60.5 72.0 203 205 A L E -gi 173 233D 0 29,-3.5 31,-2.6 -2,-0.5 2,-0.7 -0.842 17.8-164.0 -94.1 104.1 113.3 56.8 71.2 204 206 A L E +gi 174 234D 0 -31,-2.7 -29,-2.7 -2,-0.9 31,-0.2 -0.821 23.3 147.5 -96.1 115.3 116.9 55.6 71.6 205 207 A C - 0 0 0 29,-2.6 6,-0.1 -2,-0.7 -2,-0.0 -0.975 55.1-108.0-143.7 156.5 117.7 52.2 70.0 206 208 A P S S- 0 0 8 0, 0.0 -1,-0.1 0, 0.0 29,-0.1 0.845 92.0 -9.8 -52.1 -45.2 120.7 50.5 68.3 207 209 A T S > S- 0 0 27 27,-0.1 3,-2.1 -3,-0.0 4,-0.1 -0.930 75.8 -91.4-150.6 171.4 119.4 50.6 64.7 208 210 A P G > S+ 0 0 85 0, 0.0 3,-1.4 0, 0.0 -1,-0.0 0.726 117.8 70.9 -59.6 -20.9 116.3 51.3 62.6 209 211 A D G 3 S+ 0 0 67 1,-0.3 46,-0.4 45,-0.1 48,-0.2 0.730 93.7 55.3 -68.3 -21.1 115.5 47.6 63.0 210 212 A Y G < S+ 0 0 1 -3,-2.1 -1,-0.3 44,-0.2 2,-0.1 0.325 77.9 123.4 -94.8 8.1 114.6 48.2 66.6 211 213 A I < - 0 0 53 -3,-1.4 44,-0.4 -4,-0.1 3,-0.1 -0.410 68.4-106.0 -67.7 145.1 112.1 50.9 65.9 212 214 A L - 0 0 5 1,-0.2 5,-0.1 -2,-0.1 -1,-0.1 -0.275 48.4 -70.7 -73.0 159.4 108.7 50.2 67.4 213 215 A D >> - 0 0 16 1,-0.1 4,-1.5 3,-0.1 3,-0.9 -0.068 44.4-117.3 -46.7 146.1 105.7 49.1 65.4 214 216 A E H 3> S+ 0 0 151 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.772 110.7 69.6 -59.6 -27.4 104.2 51.8 63.2 215 217 A R H 3> S+ 0 0 55 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.924 107.3 36.5 -57.5 -44.1 100.9 51.6 65.2 216 218 A Y H <> S+ 0 0 2 -3,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.777 112.0 57.2 -81.4 -28.5 102.7 53.1 68.2 217 219 A M H X S+ 0 0 31 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.871 111.6 46.8 -68.2 -32.9 104.9 55.5 66.2 218 220 A D H X S+ 0 0 82 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.889 108.1 52.2 -74.3 -41.5 101.6 56.8 64.9 219 221 A W H X S+ 0 0 42 -4,-1.6 4,-2.5 -5,-0.2 -2,-0.2 0.919 111.9 50.2 -58.9 -41.9 99.9 57.1 68.2 220 222 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.945 109.2 48.1 -60.7 -52.6 102.9 59.1 69.4 221 223 A A H X S+ 0 0 50 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.924 114.1 48.0 -55.4 -45.8 102.8 61.5 66.4 222 224 A Q H X S+ 0 0 119 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.892 112.6 49.0 -63.0 -39.2 99.1 62.0 67.0 223 225 A N H X S+ 0 0 3 -4,-2.5 4,-3.4 -5,-0.2 6,-0.3 0.856 107.3 54.8 -69.5 -34.9 99.7 62.5 70.7 224 226 A V H X S+ 0 0 26 -4,-2.9 4,-2.1 2,-0.2 5,-0.4 0.907 108.1 48.8 -64.4 -41.1 102.5 65.0 70.0 225 227 A A H < S+ 0 0 91 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.848 118.1 42.4 -65.9 -33.0 100.2 67.1 67.8 226 228 A E H < S+ 0 0 111 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.872 123.6 32.7 -80.6 -42.1 97.6 66.9 70.6 227 229 A S H < S- 0 0 14 -4,-3.4 -3,-0.2 -32,-0.3 -2,-0.2 0.603 102.7-116.9 -95.1 -14.8 99.8 67.5 73.7 228 230 A G S < S+ 0 0 60 -4,-2.1 -3,-0.1 -5,-0.3 -4,-0.1 0.636 74.8 113.6 89.6 13.8 102.5 69.8 72.3 229 231 A G - 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0 0 30 -2,-0.6 4,-2.5 24,-0.2 5,-0.2 -0.753 54.6 -94.3-128.6 175.6 125.2 53.2 83.7 278 280 A E H > S+ 0 0 132 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.868 119.8 58.8 -59.3 -40.4 126.5 56.1 85.7 279 281 A R H > S+ 0 0 126 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.930 111.1 41.7 -56.8 -46.3 128.4 57.5 82.7 280 282 A K H >4 S+ 0 0 6 1,-0.2 3,-1.2 2,-0.2 4,-0.5 0.943 115.6 48.2 -67.3 -47.7 125.2 57.8 80.7 281 283 A M H >< S+ 0 0 28 -4,-2.5 3,-1.2 1,-0.3 6,-0.4 0.818 102.9 63.5 -62.8 -31.0 123.1 59.1 83.6 282 284 A A H 3< S+ 0 0 84 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.762 96.4 60.2 -64.7 -23.9 125.8 61.7 84.4 283 285 A L T << S+ 0 0 63 -3,-1.2 -40,-2.0 -4,-0.6 -1,-0.3 0.695 92.6 86.8 -76.2 -20.4 125.1 63.2 81.0 284 286 A T S < S- 0 0 13 -3,-1.2 2,-2.0 -4,-0.5 -39,-0.2 -0.209 98.3 -96.8 -78.0 170.9 121.5 63.9 81.9 285 287 A N S S- 0 0 103 -41,-1.9 -1,-0.1 -44,-0.3 3,-0.1 -0.496 87.2 -65.0 -84.8 66.1 120.1 67.0 83.6 286 288 A N S S- 0 0 118 -2,-2.0 -1,-0.2 -5,-0.3 -4,-0.1 0.883 89.9-171.0 51.0 38.8 120.1 65.2 87.0 287 289 A G - 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0 0 29 -26,-2.2 4,-1.9 -2,-0.3 3,-0.3 -0.333 31.7-112.2 -77.0 160.4 124.2 48.6 86.6 303 305 A D H > S+ 0 0 60 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.890 116.8 57.6 -55.9 -43.0 123.9 48.1 90.4 304 306 A A H > S+ 0 0 37 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.882 107.2 46.1 -57.6 -43.3 125.1 51.7 90.9 305 307 A V H >4 S+ 0 0 4 -3,-0.3 3,-0.6 -29,-0.2 -1,-0.2 0.893 111.3 51.9 -68.2 -40.9 122.2 53.1 88.8 306 308 A M H 3< S+ 0 0 23 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.820 114.0 43.9 -65.3 -31.9 119.6 50.9 90.5 307 309 A D H 3< S+ 0 0 112 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.490 89.5 107.3 -93.4 -3.8 120.7 52.0 94.0 308 310 A S S X< S- 0 0 41 -3,-0.6 3,-1.8 -4,-0.6 -3,-0.0 -0.394 80.5-118.5 -73.3 153.5 121.1 55.7 93.2 309 311 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.664 111.4 67.5 -65.1 -15.6 118.5 58.1 94.7 310 312 A N T 3 S+ 0 0 43 -5,-0.1 -21,-2.6 -22,-0.1 2,-0.6 0.470 76.7 97.8 -84.0 -2.5 117.5 59.1 91.2 311 313 A C B < +k 289 0D 18 -3,-1.8 -21,-0.2 -23,-0.2 3,-0.2 -0.793 45.4 175.5 -88.3 120.7 116.1 55.6 90.5 312 314 A I > + 0 0 10 -23,-2.7 4,-2.3 -2,-0.6 5,-0.2 0.040 42.0 116.4-112.9 24.6 112.3 55.7 91.0 313 315 A A H > S+ 0 0 0 -24,-0.3 4,-2.3 1,-0.2 5,-0.2 0.880 76.6 51.0 -59.9 -40.4 111.6 52.2 89.9 314 316 A I H > S+ 0 0 124 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.873 110.3 49.5 -66.8 -37.0 110.3 51.2 93.4 315 317 A D H > S+ 0 0 75 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.899 111.1 49.3 -67.6 -41.9 108.0 54.2 93.5 316 318 A E H X S+ 0 0 0 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.910 110.7 50.4 -64.1 -41.4 106.7 53.4 90.0 317 319 A A H >X S+ 0 0 20 -4,-2.3 3,-0.9 1,-0.2 4,-0.6 0.899 109.2 51.5 -64.0 -40.7 106.1 49.8 91.1 318 320 A E H >X S+ 0 0 90 -4,-2.1 3,-1.4 1,-0.2 4,-0.8 0.933 103.6 59.3 -60.9 -43.9 104.2 51.0 94.2 319 321 A N H 3X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.3 5,-0.4 0.687 86.2 75.3 -60.3 -19.0 102.0 53.1 92.0 320 322 A R H