==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 08-DEC-09 3KZK . COMPND 2 MOLECULE: N-ACETYLORNITHINE CARBAMOYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS CAMPESTRIS PV. CAMPESTRIS; . AUTHOR D.SHI,X.YU,N.M.ALLEWELL,M.TUCHMAN . 334 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14286.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 15.3 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 . 37 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 31.7 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 3 2 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 0 137 0, 0.0 2,-0.5 0, 0.0 135,-0.1 0.000 360.0 360.0 360.0 126.5 81.6 49.5 79.7 2 4 A K + 0 0 89 329,-0.2 2,-0.2 2,-0.0 136,-0.0 -0.787 360.0 178.6 -94.5 127.7 84.8 51.3 80.6 3 5 A H - 0 0 32 -2,-0.5 2,-0.4 134,-0.2 136,-0.2 -0.659 32.2-127.4-117.5 174.2 88.1 49.3 80.9 4 6 A F B +a 139 0A 0 134,-2.8 136,-2.5 -2,-0.2 3,-0.1 -0.723 57.3 132.7-123.7 78.9 91.7 50.3 81.7 5 7 A L S S- 0 0 29 -2,-0.4 2,-0.3 1,-0.4 -1,-0.1 0.767 76.5 -3.2 -95.9 -33.1 93.5 48.8 78.8 6 8 A N > - 0 0 15 -3,-0.2 3,-1.3 140,-0.1 -1,-0.4 -0.968 55.8-130.0-160.6 143.7 95.7 51.8 77.9 7 9 A T G > S+ 0 0 0 -2,-0.3 3,-1.4 1,-0.3 8,-0.1 0.793 107.5 70.1 -66.4 -26.1 96.1 55.4 79.1 8 10 A Q G 3 S+ 0 0 33 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.732 92.4 57.1 -63.4 -23.0 95.8 56.4 75.4 9 11 A D G < S+ 0 0 92 -3,-1.3 2,-0.3 2,-0.1 -1,-0.3 0.610 99.1 76.8 -82.2 -14.3 92.1 55.3 75.5 10 12 A W S < S- 0 0 14 -3,-1.4 2,-0.1 -4,-0.3 -6,-0.0 -0.701 85.4-115.0 -99.2 150.9 91.5 57.8 78.4 11 13 A S > - 0 0 53 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.409 30.2-111.4 -76.7 159.0 91.2 61.6 78.2 12 14 A R H > S+ 0 0 83 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.873 119.6 55.3 -58.9 -37.3 93.8 63.7 79.8 13 15 A A H > S+ 0 0 70 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.904 107.5 48.4 -62.9 -42.2 91.2 64.9 82.4 14 16 A E H > S+ 0 0 71 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.897 112.6 48.1 -65.4 -40.8 90.4 61.2 83.3 15 17 A L H X S+ 0 0 1 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.909 110.5 50.9 -66.2 -42.8 94.1 60.4 83.7 16 18 A D H X S+ 0 0 57 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.869 109.8 51.6 -62.3 -36.2 94.7 63.5 85.8 17 19 A A H X S+ 0 0 60 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.880 109.3 50.1 -68.5 -37.3 91.7 62.5 88.0 18 20 A L H X S+ 0 0 8 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.943 111.3 48.0 -64.3 -48.2 93.3 59.0 88.4 19 21 A L H X S+ 0 0 5 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.860 112.0 50.0 -61.9 -36.7 96.6 60.4 89.4 20 22 A T H X S+ 0 0 89 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.909 111.0 48.0 -69.6 -40.0 95.0 62.8 91.9 21 23 A Q H X S+ 0 0 65 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.873 109.7 54.7 -66.8 -35.3 93.0 59.9 93.4 22 24 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.939 107.7 48.9 -61.4 -46.8 96.2 57.9 93.6 23 25 A A H X S+ 0 0 38 -4,-2.2 4,-1.0 1,-0.2 -2,-0.2 0.906 111.6 50.4 -60.3 -39.4 97.8 60.8 95.5 24 26 A L H >X S+ 0 0 84 -4,-2.2 4,-2.0 1,-0.2 3,-0.5 0.901 108.9 50.2 -65.8 -40.6 94.8 60.8 97.8 25 27 A F H 3< S+ 0 0 6 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.859 104.5 59.2 -66.0 -32.4 95.0 57.1 98.4 26 28 A K H 3< S+ 0 0 59 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.798 109.8 43.5 -66.3 -26.5 98.6 57.5 99.3 27 29 A R H << S+ 0 0 206 -4,-1.0 2,-0.4 -3,-0.5 -2,-0.2 0.823 129.8 24.7 -85.3 -35.0 97.6 59.9 102.0 28 30 A N S < S+ 0 0 119 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.1 -0.835 71.1 176.4-132.2 92.0 94.7 57.7 103.3 29 31 A K + 0 0 109 -2,-0.4 2,-0.4 -3,-0.3 -1,-0.1 0.803 57.2 72.6 -71.1 -33.8 95.3 54.1 102.4 30 32 A L + 0 0 129 31,-0.1 2,-0.3 2,-0.0 31,-0.2 -0.686 61.8 139.5 -87.7 136.9 92.3 52.3 104.0 31 33 A G - 0 0 28 29,-2.6 3,-0.1 -2,-0.4 -2,-0.0 -0.906 54.8-120.5-156.8-175.5 88.9 52.8 102.4 32 34 A S > + 0 0 81 -2,-0.3 3,-2.0 1,-0.1 29,-0.1 0.178 69.6 116.1-123.0 16.2 85.6 51.2 101.5 33 35 A E T 3 S+ 0 0 83 1,-0.3 29,-0.1 300,-0.0 -1,-0.1 0.766 91.3 32.0 -56.9 -26.6 85.6 51.8 97.7 34 36 A L T > S+ 0 0 5 27,-2.1 3,-2.7 24,-0.1 -1,-0.3 0.029 83.8 159.7-119.3 26.1 85.8 48.0 97.1 35 37 A K T < S- 0 0 152 -3,-2.0 28,-0.2 1,-0.3 27,-0.1 -0.294 79.4 -6.5 -56.7 116.7 83.8 46.9 100.2 36 38 A G T 3 S+ 0 0 73 26,-2.3 -1,-0.3 1,-0.3 27,-0.2 0.499 112.1 120.1 76.0 3.2 82.6 43.4 99.6 37 39 A K < - 0 0 44 -3,-2.7 27,-1.5 24,-0.2 2,-0.3 -0.496 46.2-155.5 -95.5 167.7 83.9 43.6 96.0 38 40 A S E -b 64 0A 26 25,-0.2 67,-2.3 -2,-0.2 68,-1.1 -0.981 10.0-154.5-146.1 155.9 86.4 41.4 94.4 39 41 A I E -bc 65 106A 2 25,-1.9 27,-2.6 -2,-0.3 2,-0.7 -0.992 14.7-140.8-130.7 136.6 89.0 41.3 91.5 40 42 A A E -bc 66 107A 0 66,-2.7 68,-3.0 -2,-0.4 2,-0.9 -0.887 14.6-156.3 -97.6 117.0 90.3 38.2 89.7 41 43 A L E -bc 67 108A 0 25,-2.9 27,-2.9 -2,-0.7 2,-0.8 -0.825 9.6-165.7 -96.6 102.3 94.0 38.7 89.0 42 44 A V E -bc 68 109A 3 66,-2.9 68,-2.5 -2,-0.9 2,-0.6 -0.796 5.1-172.6 -95.5 109.4 94.8 36.5 86.0 43 45 A F E + c 0 110A 7 25,-3.1 68,-0.2 -2,-0.8 4,-0.1 -0.882 21.3 170.8-105.1 116.2 98.5 35.9 85.6 44 46 A F S S+ 0 0 58 66,-2.8 67,-0.2 -2,-0.6 -1,-0.1 0.559 77.9 31.9 -94.3 -10.2 99.8 34.1 82.5 45 47 A N S S- 0 0 43 65,-0.4 65,-0.1 1,-0.1 0, 0.0 -0.846 101.6 -66.5-136.8 172.5 103.3 35.1 83.4 46 48 A P + 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.124 49.8 168.2 -61.9 156.3 105.5 35.7 86.6 47 49 A S + 0 0 42 -4,-0.1 -4,-0.0 1,-0.1 63,-0.0 -0.919 25.3 161.2-170.0 141.4 104.9 38.6 89.1 48 50 A M S > S+ 0 0 114 -2,-0.3 4,-2.2 3,-0.1 5,-0.2 0.594 89.4 35.5-123.2 -60.9 105.9 39.8 92.6 49 51 A R H > S+ 0 0 60 2,-0.2 4,-3.5 3,-0.2 5,-0.3 0.926 119.6 49.3 -62.8 -49.4 105.1 43.5 92.7 50 52 A T H > S+ 0 0 3 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.935 114.9 41.8 -60.5 -50.1 102.0 43.3 90.5 51 53 A R H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.932 119.3 46.8 -63.5 -44.0 100.4 40.4 92.4 52 54 A T H X S+ 0 0 59 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.962 113.9 45.2 -63.8 -51.0 101.4 41.9 95.8 53 55 A S H X S+ 0 0 13 -4,-3.5 4,-2.4 2,-0.2 -2,-0.2 0.909 116.7 44.1 -63.0 -43.4 100.3 45.5 95.0 54 56 A F H X S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.3 5,-0.2 0.951 114.6 49.8 -65.7 -46.2 96.9 44.6 93.5 55 57 A E H X S+ 0 0 72 -4,-2.2 4,-1.9 -5,-0.3 10,-0.3 0.922 115.4 42.5 -59.2 -45.1 96.2 42.0 96.2 56 58 A L H X S+ 0 0 76 -4,-2.7 4,-2.8 -5,-0.2 -1,-0.2 0.875 111.7 56.4 -68.5 -37.5 97.0 44.5 99.0 57 59 A G H X S+ 0 0 0 -4,-2.4 4,-1.1 -5,-0.3 6,-0.2 0.932 108.1 46.5 -59.4 -46.7 95.1 47.2 97.1 58 60 A A H ><>S+ 0 0 1 -4,-2.8 5,-2.9 1,-0.2 3,-0.5 0.919 113.6 50.2 -61.2 -44.5 91.9 45.2 97.1 59 61 A F H ><5S+ 0 0 145 -4,-1.9 3,-1.6 -5,-0.2 -2,-0.2 0.911 107.5 52.2 -60.5 -45.3 92.4 44.3 100.8 60 62 A Q H 3<5S+ 0 0 16 -4,-2.8 -29,-2.6 1,-0.3 -1,-0.2 0.716 109.0 51.1 -67.2 -19.8 92.9 48.0 101.9 61 63 A L T <<5S- 0 0 0 -4,-1.1 -27,-2.1 -3,-0.5 -1,-0.3 0.162 124.4 -99.7-102.4 16.1 89.7 49.0 100.1 62 64 A G T < 5S+ 0 0 36 -3,-1.6 -26,-2.3 1,-0.2 -3,-0.2 0.575 89.7 105.9 80.1 9.6 87.6 46.3 101.8 63 65 A G < - 0 0 14 -5,-2.9 2,-0.3 -28,-0.2 -1,-0.2 -0.266 62.1-121.9-106.2-164.4 87.6 44.0 98.8 64 66 A H E -b 38 0A 124 -27,-1.5 -25,-1.9 -30,-0.1 2,-0.4 -0.988 9.5-147.6-147.6 132.8 89.3 40.7 98.0 65 67 A A E -b 39 0A 9 -2,-0.3 2,-0.6 -10,-0.3 -25,-0.2 -0.832 7.1-154.8-100.7 138.0 91.7 39.6 95.1 66 68 A V E -b 40 0A 59 -27,-2.6 -25,-2.9 -2,-0.4 2,-0.6 -0.965 15.3-145.1-111.5 117.6 91.6 36.0 93.8 67 69 A V E -b 41 0A 31 -2,-0.6 2,-0.4 -27,-0.2 -25,-0.2 -0.773 21.0-178.4 -90.6 122.5 94.9 35.1 92.2 68 70 A L E -b 42 0A 44 -27,-2.9 -25,-3.1 -2,-0.6 -2,-0.0 -0.953 16.9-172.8-123.7 140.5 94.7 32.8 89.2 69 71 A Q >>> - 0 0 71 -2,-0.4 3,-2.5 -27,-0.2 4,-2.1 -0.757 20.5-145.6-132.3 85.9 97.5 31.3 87.0 70 72 A P B 345S+e 74 0B 14 0, 0.0 5,-0.2 0, 0.0 -2,-0.0 -0.167 88.7 22.0 -50.9 140.8 96.1 29.4 83.9 71 73 A G T 345S+ 0 0 52 3,-2.0 4,-0.1 1,-0.1 -27,-0.1 0.221 126.8 58.2 84.1 -16.6 98.2 26.4 83.0 72 74 A K T <45S- 0 0 156 -3,-2.5 -1,-0.1 2,-0.1 3,-0.0 0.791 136.1 -20.2-105.4 -69.3 99.4 26.4 86.6 73 75 A D T <5S+ 0 0 96 -4,-2.1 2,-0.1 2,-0.1 -5,-0.0 0.710 131.3 56.4-111.3 -38.3 96.4 26.1 88.8 74 76 A A B > -f 78 0C 25 -2,-0.3 4,-2.2 -15,-0.2 3,-1.3 -0.653 23.4-123.5 -94.6 146.5 87.5 29.1 75.6 93 95 A I H 3> S+ 0 0 0 -15,-2.7 4,-3.2 -2,-0.3 5,-0.4 0.808 109.6 68.3 -54.3 -31.6 87.9 32.7 76.8 94 96 A A H 3> S+ 0 0 10 -16,-0.3 4,-1.1 1,-0.2 -1,-0.3 0.904 109.1 35.3 -55.9 -42.3 84.2 33.2 75.9 95 97 A E H <> S+ 0 0 96 -3,-1.3 4,-2.6 2,-0.2 5,-0.2 0.891 116.7 54.1 -78.4 -41.2 83.3 30.9 78.8 96 98 A V H X S+ 0 0 15 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.932 112.2 42.3 -58.6 -49.4 86.2 31.9 81.1 97 99 A A H X S+ 0 0 0 -4,-3.2 4,-1.9 2,-0.2 -1,-0.2 0.870 115.0 50.3 -67.3 -38.7 85.3 35.7 80.9 98 100 A R H < S+ 0 0 128 -4,-1.1 4,-0.4 -5,-0.4 -2,-0.2 0.921 113.0 45.8 -67.0 -43.5 81.6 35.1 81.3 99 101 A V H >X S+ 0 0 66 -4,-2.6 3,-2.2 1,-0.2 4,-0.8 0.959 113.1 48.2 -64.7 -51.5 82.0 32.8 84.3 100 102 A L H >X S+ 0 0 21 -4,-2.4 4,-3.0 1,-0.3 3,-1.3 0.887 105.2 61.9 -55.5 -36.6 84.5 35.1 86.0 101 103 A G H 3< S+ 0 0 13 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.658 100.7 52.5 -64.3 -15.3 82.0 37.9 85.3 102 104 A R H <4 S+ 0 0 213 -3,-2.2 -1,-0.3 -4,-0.4 -2,-0.2 0.626 119.0 35.7 -91.9 -16.3 79.5 36.1 87.4 103 105 A Y H << S+ 0 0 170 -3,-1.3 -2,-0.2 -4,-0.8 2,-0.2 0.854 114.8 40.7-100.8 -53.0 81.9 35.9 90.3 104 106 A V < - 0 0 12 -4,-3.0 -65,-0.2 -5,-0.1 3,-0.1 -0.520 57.8-141.9-103.9 169.9 84.0 39.0 90.4 105 107 A D S S+ 0 0 26 -67,-2.3 2,-0.3 1,-0.2 -66,-0.2 0.596 89.0 22.1-100.8 -18.0 83.6 42.8 89.9 106 108 A L E -c 39 0A 2 -68,-1.1 -66,-2.7 30,-0.1 2,-0.4 -0.989 63.1-152.5-148.4 150.8 86.9 43.4 88.1 107 109 A I E -cd 40 138A 0 30,-2.2 32,-2.8 -2,-0.3 2,-0.4 -0.982 7.4-164.5-131.5 122.6 89.4 41.3 86.1 108 110 A G E -cd 41 139A 0 -68,-3.0 -66,-2.9 -2,-0.4 2,-0.4 -0.820 10.7-163.4-102.1 144.1 93.1 42.0 85.9 109 111 A V E -cd 42 140A 0 30,-2.8 32,-3.1 -2,-0.4 2,-0.5 -0.987 15.0-177.2-137.6 130.0 95.1 40.4 83.1 110 112 A R E +c 43 0A 24 -68,-2.5 -66,-2.8 -2,-0.4 -65,-0.4 -0.988 19.0 153.8-121.7 119.5 98.8 39.9 82.7 111 113 A A - 0 0 10 31,-1.8 16,-0.2 -2,-0.5 15,-0.1 -0.821 25.6-154.0-152.6 107.9 100.0 38.2 79.5 112 114 A F - 0 0 57 -2,-0.3 32,-0.1 1,-0.1 31,-0.1 -0.322 35.6 -90.6 -76.0 160.4 103.3 38.7 77.9 113 115 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 70,-0.1 -0.266 28.0-126.1 -66.9 162.8 103.9 38.2 74.1 114 116 A K - 0 0 129 3,-0.2 4,-0.1 -3,-0.1 -2,-0.0 0.624 31.1-137.1 -83.2 -14.9 105.0 34.7 73.1 115 117 A F S S+ 0 0 52 2,-0.1 144,-0.9 1,-0.1 3,-0.1 0.668 78.0 104.2 66.1 20.0 108.0 36.2 71.2 116 118 A V S S+ 0 0 101 1,-0.3 2,-0.3 142,-0.1 -1,-0.1 0.794 93.9 0.7 -95.8 -36.3 107.4 33.9 68.2 117 119 A D >> - 0 0 68 1,-0.1 4,-2.1 142,-0.1 3,-1.3 -0.802 53.9-155.9-159.5 110.6 105.9 36.5 65.9 118 120 A W H 3> S+ 0 0 19 137,-0.3 4,-2.8 1,-0.3 5,-0.1 0.744 92.3 71.8 -58.3 -25.5 105.3 40.2 66.7 119 121 A S H 34 S+ 0 0 79 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.898 110.6 30.4 -58.8 -40.2 102.6 40.2 64.0 120 122 A K H X4>S+ 0 0 142 -3,-1.3 3,-1.2 2,-0.1 5,-0.5 0.848 118.0 55.1 -87.1 -37.7 100.4 38.2 66.3 121 123 A D H ><5S+ 0 0 13 -4,-2.1 3,-1.8 1,-0.3 -2,-0.2 0.906 102.3 58.1 -62.7 -40.3 101.8 39.5 69.7 122 124 A R T 3<5S+ 0 0 70 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.1 0.583 89.8 74.1 -68.0 -7.4 101.1 43.1 68.7 123 125 A E T < 5S- 0 0 94 -3,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.670 92.7-141.8 -79.8 -14.6 97.4 42.2 68.2 124 126 A D T <>5 + 0 0 16 -3,-1.8 4,-2.7 -4,-0.3 5,-0.3 0.884 35.4 168.4 56.6 42.9 97.0 42.0 72.1 125 127 A Q H >< + 0 0 65 -5,-0.5 4,-2.2 2,-0.2 5,-0.2 0.862 66.3 49.2 -55.4 -47.6 94.6 39.1 71.6 126 128 A V H > S+ 0 0 31 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.979 115.6 42.4 -59.7 -56.5 94.4 38.0 75.3 127 129 A L H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.941 116.2 48.0 -55.5 -52.2 93.7 41.4 76.7 128 130 A K H X S+ 0 0 98 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.853 109.8 53.7 -59.1 -36.4 91.2 42.3 73.9 129 131 A S H X S+ 0 0 14 -4,-2.2 4,-2.6 -5,-0.3 5,-0.3 0.909 108.1 49.0 -67.0 -41.8 89.4 39.0 74.3 130 132 A F H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.948 112.9 47.7 -61.2 -46.9 88.9 39.5 78.0 131 133 A A H < S+ 0 0 17 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.850 113.3 50.2 -61.6 -35.1 87.6 43.0 77.4 132 134 A K H < S+ 0 0 130 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.957 121.4 28.9 -68.6 -53.0 85.3 41.6 74.7 133 135 A Y H < S+ 0 0 32 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.675 97.0 99.1 -86.4 -18.6 83.7 38.8 76.6 134 136 A S < - 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0 0 1 43,-0.1 -2,-2.1 -140,-0.1 41,-0.2 -0.904 69.6-148.7-139.8 163.9 101.7 48.0 77.1 146 148 A H >> + 0 0 4 39,-0.6 4,-1.6 -2,-0.3 3,-0.5 -0.566 23.9 166.6-139.5 70.0 101.9 48.6 80.9 147 149 A P H 3> S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.772 75.9 57.7 -57.5 -33.4 99.5 51.4 81.7 148 150 A C H 3> S+ 0 0 0 -8,-0.5 4,-1.7 1,-0.2 5,-0.2 0.899 107.4 49.6 -66.5 -36.6 99.5 50.8 85.5 149 151 A Q H <> S+ 0 0 5 -3,-0.5 4,-2.8 1,-0.2 5,-0.2 0.881 104.5 59.7 -67.7 -36.7 103.3 51.4 85.3 150 152 A E H X S+ 0 0 3 -4,-1.6 4,-3.2 1,-0.2 -1,-0.2 0.938 109.1 41.8 -55.7 -49.5 102.8 54.6 83.3 151 153 A L H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.822 113.8 51.0 -69.9 -32.6 100.7 56.1 86.1 152 154 A A H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.920 115.4 44.8 -67.8 -42.5 103.0 54.9 88.9 153 155 A H H X S+ 0 0 1 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.940 113.7 48.5 -64.1 -51.8 105.9 56.4 86.9 154 156 A A H X S+ 0 0 1 -4,-3.2 4,-2.5 -5,-0.2 -2,-0.2 0.907 111.2 50.2 -58.5 -44.7 104.1 59.6 86.2 155 157 A L H X S+ 0 0 6 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.917 108.7 52.2 -61.9 -42.4 103.0 60.1 89.8 156 158 A A H X S+ 0 0 4 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.888 110.3 48.9 -61.0 -40.0 106.6 59.5 91.0 157 159 A L H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.932 110.9 49.3 -65.3 -45.3 107.8 62.2 88.6 158 160 A Q H X>S+ 0 0 20 -4,-2.5 5,-1.8 1,-0.2 4,-0.7 0.871 112.6 48.4 -62.1 -35.5 105.2 64.7 89.7 159 161 A E H <5S+ 0 0 79 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.871 110.4 52.3 -72.0 -36.4 106.1 64.0 93.3 160 162 A H H <5S+ 0 0 87 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.947 117.3 35.6 -63.9 -49.9 109.8 64.4 92.5 161 163 A F H <5S- 0 0 55 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.482 107.1-124.9 -83.6 -3.2 109.4 67.8 90.8 162 164 A G T <5S+ 0 0 67 -4,-0.7 -3,-0.2 -5,-0.2 -4,-0.1 0.841 78.9 80.9 63.8 36.1 106.6 68.9 93.2 163 165 A T S + 0 0 0 -2,-0.9 3,-1.5 31,-0.4 -1,-0.1 0.314 30.0 133.2 -95.9 5.6 105.9 68.1 83.7 167 169 A R T 3 + 0 0 151 1,-0.2 32,-0.2 32,-0.1 31,-0.1 -0.262 67.5 28.5 -56.7 143.9 106.0 70.2 80.5 168 170 A G T 3 S+ 0 0 55 30,-0.9 -1,-0.2 1,-0.3 31,-0.1 -0.074 88.7 121.4 97.0 -35.8 109.4 71.5 79.7 169 171 A K < - 0 0 60 -3,-1.5 31,-2.5 1,-0.1 2,-0.7 -0.340 65.8-122.0 -65.5 142.2 111.4 68.7 81.3 170 172 A K E -g 200 0D 51 73,-0.3 75,-2.7 29,-0.2 76,-1.9 -0.783 29.7-163.8 -88.8 115.4 113.8 66.7 79.2 171 173 A Y E -gh 201 246D 0 29,-2.4 31,-2.6 -2,-0.7 2,-0.6 -0.880 6.2-165.9-106.6 122.8 112.8 63.1 79.3 172 174 A V E -gh 202 247D 0 74,-3.1 76,-2.7 -2,-0.5 2,-0.9 -0.909 4.7-169.4-111.4 112.2 115.2 60.4 78.1 173 175 A L E -gh 203 248D 0 29,-2.2 31,-2.0 -2,-0.6 2,-0.4 -0.867 22.4-172.1 -96.9 104.2 113.8 56.9 77.5 174 176 A T E -gh 204 249D 0 74,-2.0 76,-1.8 -2,-0.9 31,-0.2 -0.833 22.6-130.7-108.2 140.4 117.0 54.8 77.1 175 177 A W E - h 0 250D 0 29,-2.3 2,-0.3 -2,-0.4 76,-0.3 -0.440 29.9-166.8 -74.2 153.6 117.4 51.2 76.0 176 178 A T - 0 0 0 74,-0.7 76,-0.3 -2,-0.1 124,-0.1 -0.949 22.2 -90.4-141.4 161.9 119.7 49.1 78.3 177 179 A Y + 0 0 29 122,-0.5 74,-0.1 -2,-0.3 95,-0.1 -0.335 38.9 164.3 -77.3 155.0 121.4 45.8 78.1 178 180 A H - 0 0 15 -2,-0.1 4,-0.1 74,-0.1 74,-0.1 -0.880 46.2-118.8-165.1 132.8 120.1 42.4 79.2 179 181 A P S S+ 0 0 59 0, 0.0 90,-0.1 0, 0.0 89,-0.1 0.607 100.2 44.8 -54.2 -8.9 121.4 38.9 78.3 180 182 A K S S- 0 0 131 88,-0.1 2,-0.3 73,-0.0 71,-0.0 -0.966 91.4-104.0-138.5 153.4 118.0 38.2 76.7 181 183 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 71,-0.1 -0.606 45.8-163.8 -76.4 130.5 115.5 40.0 74.4 182 184 A L - 0 0 39 -2,-0.3 71,-2.3 1,-0.1 -4,-0.0 -0.604 25.9 -76.9-114.1 173.8 112.5 41.4 76.4 183 185 A N - 0 0 11 -2,-0.2 4,-0.2 69,-0.2 3,-0.2 -0.282 29.0-144.0 -61.8 147.1 109.0 42.7 75.9 184 186 A T S > S+ 0 0 0 1,-0.2 4,-3.2 2,-0.1 3,-0.5 0.493 72.3 108.0 -92.9 -4.7 108.8 46.3 74.6 185 187 A A H > S+ 0 0 0 -42,-0.3 4,-2.5 1,-0.3 -39,-0.6 0.834 78.2 43.0 -37.1 -59.7 105.7 46.8 76.8 186 188 A V H > S+ 0 0 3 -3,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.877 116.4 49.2 -61.6 -38.0 107.3 49.1 79.4 187 189 A A H > S+ 0 0 0 -3,-0.5 4,-2.5 -4,-0.2 5,-0.2 0.939 110.6 49.6 -66.2 -46.5 109.1 51.1 76.7 188 190 A N H X S+ 0 0 0 -4,-3.2 4,-1.8 1,-0.2 -2,-0.2 0.916 115.2 45.7 -57.2 -42.7 106.0 51.5 74.7 189 191 A S H X S+ 0 0 2 -4,-2.5 4,-2.7 -5,-0.3 5,-0.3 0.879 109.7 52.3 -68.2 -41.5 104.2 52.7 77.8 190 192 A A H X S+ 0 0 3 -4,-2.7 4,-2.5 1,-0.2 5,-0.3 0.927 111.3 47.8 -61.4 -45.4 107.0 55.1 78.9 191 193 A L H X S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 5,-0.2 0.890 112.8 50.4 -62.1 -41.3 107.0 56.7 75.5 192 194 A T H X S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.941 116.3 37.5 -64.4 -50.3 103.2 57.0 75.6 193 195 A I H X S+ 0 0 2 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.855 112.1 57.0 -73.9 -35.6 102.9 58.6 79.0 194 196 A A H <>S+ 0 0 0 -4,-2.5 5,-2.2 -5,-0.3 -1,-0.2 0.889 114.7 39.5 -62.9 -38.9 106.0 60.9 78.8 195 197 A T H ><5S+ 0 0 0 -4,-1.5 3,-2.3 -5,-0.3 34,-0.3 0.893 111.5 55.9 -76.7 -41.1 104.6 62.4 75.6 196 198 A R H 3<5S+ 0 0 32 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.821 106.3 54.0 -59.2 -30.0 101.0 62.5 76.9 197 199 A M T 3<5S- 0 0 1 -4,-1.8 -31,-0.4 -5,-0.1 -1,-0.3 0.415 118.8-116.9 -83.7 -1.1 102.5 64.5 79.8 198 200 A G T < 5 + 0 0 1 -3,-2.3 -30,-0.9 1,-0.2 -3,-0.2 0.769 61.0 148.0 73.0 28.6 104.0 67.0 77.4 199 201 A M < - 0 0 1 -5,-2.2 31,-1.8 -32,-0.2 2,-1.1 -0.428 59.9-102.1 -89.4 168.9 107.7 66.4 78.1 200 202 A D E -gi 170 230D 55 -31,-2.5 -29,-2.4 29,-0.3 2,-0.4 -0.809 51.1-159.9 -92.1 98.1 110.6 66.7 75.5 201 203 A V E -gi 171 231D 1 29,-2.8 31,-1.4 -2,-1.1 2,-0.5 -0.664 18.9-170.7 -91.2 134.0 111.1 63.0 74.9 202 204 A T E -gi 172 232D 4 -31,-2.6 -29,-2.2 -2,-0.4 2,-1.2 -0.972 12.9-152.6-122.5 116.3 114.2 61.4 73.4 203 205 A L E -gi 173 233D 0 29,-3.8 31,-2.6 -2,-0.5 2,-0.6 -0.763 19.9-167.6 -89.0 97.0 114.1 57.7 72.5 204 206 A L E +gi 174 234D 0 -31,-2.0 -29,-2.3 -2,-1.2 31,-0.2 -0.784 21.1 146.4 -91.4 119.5 117.7 56.6 72.9 205 207 A C - 0 0 0 29,-2.5 6,-0.1 -2,-0.6 -2,-0.0 -0.976 54.1-109.6-147.9 158.2 118.6 53.2 71.4 206 208 A P S S- 0 0 8 0, 0.0 -1,-0.1 0, 0.0 31,-0.0 0.945 91.8 -2.0 -53.7 -59.7 121.6 51.5 69.7 207 209 A T S > S- 0 0 27 1,-0.0 3,-2.7 27,-0.0 4,-0.1 -0.873 75.4 -99.2-134.4 166.3 120.2 51.2 66.1 208 210 A P G > S+ 0 0 82 0, 0.0 3,-1.1 0, 0.0 -1,-0.0 0.664 117.1 71.8 -58.1 -14.8 117.1 52.0 64.1 209 211 A D G 3 S+ 0 0 72 1,-0.2 46,-0.4 45,-0.1 48,-0.2 0.697 92.9 55.2 -73.6 -19.8 116.3 48.3 64.6 210 212 A Y G < S+ 0 0 1 -3,-2.7 -1,-0.2 44,-0.2 2,-0.1 0.271 78.7 121.0 -96.6 10.2 115.5 49.0 68.2 211 213 A I < - 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