==== 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 TRANSFERASE 12-SEP-09 3JTJ . COMPND 2 MOLECULE: 3-DEOXY-MANNO-OCTULOSONATE CYTIDYLYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR J.OSIPIUK,M.ZHOU,S.GRIMSHAW,W.F.ANDERSON,A.JOACHIMIAK,CENTER . 249 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12187.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 10.8 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 16 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.4 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 1 1 2 1 0 1 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 PARALLEL BRIDGES PER LADDER . 2 1 0 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 0 1 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 2 A S 0 0 124 0, 0.0 91,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 136.9 41.4 22.5 7.3 2 3 A F - 0 0 10 38,-0.3 40,-3.0 89,-0.1 41,-0.8 -0.991 360.0-129.3-155.5 160.8 43.0 25.0 4.8 3 4 A I E -ab 43 93A 11 89,-2.7 91,-3.2 -2,-0.3 2,-0.5 -0.910 14.2-146.9-114.3 136.1 45.7 25.6 2.3 4 5 A A E -ab 44 94A 0 39,-2.8 41,-2.9 -2,-0.4 2,-0.5 -0.881 11.4-168.6-103.7 128.0 48.2 28.5 2.1 5 6 A I E -ab 45 95A 0 89,-3.3 91,-2.8 -2,-0.5 41,-0.2 -0.973 3.7-163.0-114.8 127.4 49.3 29.6 -1.3 6 7 A I E -a 46 0A 0 39,-3.0 41,-2.4 -2,-0.5 2,-0.3 -0.880 9.1-148.3-113.2 104.5 52.2 32.1 -1.4 7 8 A P E -a 47 0A 7 0, 0.0 91,-1.7 0, 0.0 2,-0.4 -0.561 16.4-176.1 -69.8 128.8 52.8 34.0 -4.6 8 9 A A E -a 48 0A 4 39,-3.0 41,-0.8 -2,-0.3 2,-0.5 -0.777 3.2-170.4-128.6 82.7 56.5 34.7 -5.0 9 10 A R - 0 0 123 -2,-0.4 9,-0.2 39,-0.2 39,-0.1 -0.661 9.1-157.7 -75.0 124.3 57.2 36.8 -8.1 10 11 A Y + 0 0 70 -2,-0.5 8,-1.2 8,-0.1 7,-1.0 0.893 63.7 86.5 -68.5 -43.3 60.9 37.0 -8.9 11 12 A A + 0 0 70 6,-0.2 2,-0.3 5,-0.2 -2,-0.1 -0.401 44.6 148.5 -77.1 129.6 61.1 40.2 -10.9 12 13 A S - 0 0 32 -2,-0.2 5,-0.1 1,-0.1 222,-0.0 -0.953 38.9-147.9-154.5 137.8 61.4 43.6 -9.2 13 14 A T S S+ 0 0 144 -2,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.883 104.9 32.6 -77.3 -36.6 63.1 46.8 -10.4 14 15 A R S S+ 0 0 158 1,-0.2 -1,-0.1 220,-0.1 222,-0.1 0.781 132.9 29.9 -88.9 -30.2 64.1 47.9 -6.9 15 16 A L S > S- 0 0 12 220,-0.1 3,-0.9 218,-0.0 -1,-0.2 -0.545 79.4-160.0-131.7 73.2 64.6 44.4 -5.4 16 17 A P T 3 S+ 0 0 103 0, 0.0 -5,-0.2 0, 0.0 -3,-0.1 -0.198 82.3 11.4 -53.9 138.6 65.7 41.9 -8.1 17 18 A G T > S+ 0 0 7 -7,-1.0 3,-1.9 -5,-0.1 4,-0.4 0.876 84.1 175.8 58.9 40.0 65.1 38.3 -7.1 18 19 A K G X + 0 0 23 -8,-1.2 3,-2.2 -3,-0.9 10,-0.4 0.861 67.3 58.7 -45.9 -51.0 63.0 39.6 -4.2 19 20 A P G 3 S+ 0 0 3 0, 0.0 10,-2.7 0, 0.0 11,-0.3 0.733 108.4 46.4 -55.0 -27.5 61.8 36.2 -2.9 20 21 A L G < S+ 0 0 51 -3,-1.9 -2,-0.2 7,-0.2 2,-0.2 0.353 76.8 130.9-100.5 3.9 65.4 35.1 -2.4 21 22 A A < - 0 0 19 -3,-2.2 7,-1.9 -4,-0.4 2,-0.2 -0.399 64.8-117.1 -53.7 120.0 66.6 38.3 -0.6 22 23 A D E -J 27 0B 79 5,-0.2 2,-0.4 -2,-0.2 -1,-0.1 -0.463 33.0-177.1 -65.1 127.8 68.4 37.0 2.5 23 24 A I E > S-J 26 0B 0 3,-2.6 3,-1.8 -2,-0.2 217,-0.0 -0.955 74.8 -30.7-129.4 106.9 66.8 38.2 5.8 24 25 A A T 3 S- 0 0 45 -2,-0.4 -2,-0.0 1,-0.3 -1,-0.0 0.810 129.3 -39.4 54.1 39.6 68.8 37.0 8.8 25 26 A G T 3 S+ 0 0 57 1,-0.2 -1,-0.3 0, 0.0 -3,-0.1 0.292 125.0 80.8 98.0 -8.1 70.1 33.8 7.1 26 27 A K E < S-J 23 0B 82 -3,-1.8 -3,-2.6 -5,-0.1 -1,-0.2 -0.978 82.3-104.1-128.7 148.8 66.9 32.8 5.2 27 28 A P E >> -J 22 0B 34 0, 0.0 4,-1.3 0, 0.0 3,-1.0 -0.357 36.1-115.5 -66.0 145.3 65.3 33.9 1.9 28 29 A X H 3> S+ 0 0 2 -7,-1.9 4,-1.4 -10,-0.4 3,-0.4 0.853 114.1 56.2 -48.9 -43.5 62.4 36.1 2.4 29 30 A V H 3> S+ 0 0 0 -10,-2.7 4,-2.2 1,-0.2 -1,-0.3 0.853 102.0 57.1 -63.4 -32.1 59.9 33.6 0.8 30 31 A V H <> S+ 0 0 7 -3,-1.0 4,-2.1 -11,-0.3 -1,-0.2 0.867 102.7 55.3 -69.6 -31.7 61.0 30.9 3.4 31 32 A H H X S+ 0 0 14 -4,-1.3 4,-1.7 -3,-0.4 -1,-0.2 0.878 108.5 46.9 -63.5 -44.2 60.0 33.2 6.3 32 33 A V H X S+ 0 0 0 -4,-1.4 4,-2.6 66,-0.2 -2,-0.2 0.928 111.1 54.0 -66.6 -39.1 56.5 33.6 4.8 33 34 A X H X S+ 0 0 11 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.877 106.5 49.8 -59.4 -39.1 56.5 29.8 4.4 34 35 A E H X S+ 0 0 76 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.884 112.3 48.5 -70.0 -37.6 57.3 29.2 8.0 35 36 A R H X S+ 0 0 64 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.880 109.0 51.7 -70.0 -41.1 54.6 31.5 9.2 36 37 A A H <>S+ 0 0 0 -4,-2.6 5,-1.3 2,-0.2 4,-0.3 0.930 113.3 46.9 -57.4 -46.0 52.0 29.9 6.8 37 38 A L H ><5S+ 0 0 85 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.910 109.2 52.8 -60.3 -45.1 53.0 26.6 8.4 38 39 A A H 3<5S+ 0 0 66 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.775 98.1 67.3 -65.5 -21.3 52.8 28.0 11.9 39 40 A S T 3<5S- 0 0 0 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.655 120.7-105.7 -71.7 -16.6 49.3 29.2 11.2 40 41 A G T < 5 + 0 0 40 -3,-1.6 -38,-0.3 -4,-0.3 -3,-0.2 0.508 59.2 165.8 103.2 9.4 48.1 25.6 11.0 41 42 A A < - 0 0 12 -5,-1.3 -1,-0.2 1,-0.1 -38,-0.2 -0.302 35.7-142.4 -55.1 140.5 47.8 25.3 7.2 42 43 A D S S+ 0 0 101 -40,-3.0 2,-0.3 1,-0.3 -39,-0.2 0.763 87.6 15.6 -76.0 -28.1 47.5 21.7 6.0 43 44 A R E -a 3 0A 82 -41,-0.8 -39,-2.8 -7,-0.1 2,-0.4 -0.989 65.3-161.4-143.9 146.5 49.5 22.5 3.0 44 45 A V E -a 4 0A 9 -2,-0.3 19,-0.9 -41,-0.2 2,-0.4 -0.988 15.5-179.4-131.4 120.3 51.7 25.4 2.2 45 46 A I E -ac 5 63A 0 -41,-2.9 -39,-3.0 -2,-0.4 2,-0.4 -0.979 17.9-148.5-129.3 125.2 52.6 25.9 -1.5 46 47 A V E -ac 6 64A 1 17,-2.1 19,-2.9 -2,-0.4 2,-0.6 -0.799 10.0-156.9 -88.5 133.1 54.8 28.6 -3.0 47 48 A A E +ac 7 65A 1 -41,-2.4 -39,-3.0 -2,-0.4 2,-0.3 -0.954 26.7 162.5-111.6 113.2 53.7 29.7 -6.5 48 49 A T E -ac 8 66A 2 17,-2.3 19,-2.4 -2,-0.6 -39,-0.2 -0.882 43.0-144.4-132.1 157.9 56.7 31.3 -8.3 49 50 A D S S+ 0 0 65 -41,-0.8 17,-0.1 -2,-0.3 -40,-0.1 0.087 78.4 75.1-103.2 18.9 57.7 32.1 -11.8 50 51 A H >> - 0 0 45 -42,-0.2 4,-1.7 1,-0.1 3,-1.0 -0.967 68.4-140.9-145.4 129.6 61.4 31.3 -11.4 51 52 A P H 3> S+ 0 0 81 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.668 102.5 59.0 -60.0 -23.2 63.5 28.1 -11.2 52 53 A D H 3> S+ 0 0 79 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.875 105.4 49.5 -74.1 -36.2 65.8 29.5 -8.5 53 54 A V H <> S+ 0 0 0 -3,-1.0 4,-2.5 2,-0.2 5,-0.3 0.927 107.9 55.1 -65.5 -38.7 62.8 30.1 -6.2 54 55 A V H X S+ 0 0 28 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.961 110.0 46.2 -56.8 -50.9 61.8 26.5 -6.9 55 56 A K H X S+ 0 0 163 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.886 111.6 50.7 -58.5 -47.0 65.2 25.3 -5.8 56 57 A A H X S+ 0 0 27 -4,-2.5 4,-1.3 2,-0.2 -1,-0.2 0.898 113.3 44.5 -60.4 -43.1 65.2 27.4 -2.6 57 58 A V H <>S+ 0 0 0 -4,-2.5 5,-2.8 2,-0.2 4,-0.2 0.918 112.2 51.0 -71.7 -42.7 61.8 26.3 -1.4 58 59 A E H ><5S+ 0 0 124 -4,-2.7 3,-1.6 -5,-0.3 -2,-0.2 0.925 108.6 53.1 -60.4 -36.1 62.4 22.6 -2.2 59 60 A A H 3<5S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.806 106.2 52.7 -70.4 -28.8 65.7 22.8 -0.2 60 61 A A T 3<5S- 0 0 47 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.417 126.2-106.4 -81.6 2.6 63.8 24.3 2.8 61 62 A G T < 5S+ 0 0 68 -3,-1.6 -3,-0.2 1,-0.2 2,-0.2 0.718 74.3 137.6 84.0 24.5 61.5 21.2 2.4 62 63 A G < - 0 0 19 -5,-2.8 2,-0.3 -6,-0.1 -1,-0.2 -0.581 56.8-111.6-105.2 160.0 58.5 23.1 0.9 63 64 A E E -c 45 0A 71 -19,-0.9 -17,-2.1 -2,-0.2 2,-0.3 -0.665 39.6-179.0 -82.8 144.2 56.0 22.5 -1.8 64 65 A V E -c 46 0A 19 -2,-0.3 2,-0.4 -19,-0.2 -17,-0.2 -0.990 19.0-156.0-152.4 141.8 56.4 24.8 -4.8 65 66 A C E -c 47 0A 3 -19,-2.9 -17,-2.3 -2,-0.3 2,-0.6 -0.981 13.3-144.3-121.9 124.5 54.6 25.3 -8.1 66 67 A L E -c 48 0A 83 -2,-0.4 2,-0.2 -19,-0.2 -17,-0.2 -0.832 23.0-143.4 -89.9 119.9 56.3 26.9 -11.1 67 68 A T - 0 0 13 -19,-2.4 10,-0.0 -2,-0.6 14,-0.0 -0.572 8.1-156.4 -87.3 152.5 53.6 28.9 -12.8 68 69 A R + 0 0 226 -2,-0.2 2,-0.3 2,-0.0 -1,-0.1 0.606 64.3 64.9-110.8 -12.2 53.7 29.0 -16.6 69 70 A A S S- 0 0 49 8,-0.0 2,-1.8 0, 0.0 -2,-0.1 -0.818 81.1-118.3-112.0 153.5 51.9 32.2 -17.6 70 71 A D - 0 0 160 -2,-0.3 -2,-0.0 2,-0.0 7,-0.0 -0.598 52.7-137.4 -80.1 75.1 52.7 35.9 -17.0 71 72 A H - 0 0 31 -2,-1.8 6,-0.1 1,-0.2 4,-0.0 -0.100 16.0-148.8 -59.0 122.1 49.4 36.1 -15.0 72 73 A Q S S+ 0 0 179 1,-0.1 2,-0.3 4,-0.1 -1,-0.2 0.655 81.5 11.1 -54.9 -19.3 47.3 39.2 -15.6 73 74 A S S > S- 0 0 21 1,-0.1 4,-1.6 0, 0.0 5,-0.1 -0.992 70.6-115.4-162.2 156.9 46.1 38.9 -12.0 74 75 A G H > S+ 0 0 27 -2,-0.3 4,-2.1 2,-0.2 5,-0.1 0.819 114.1 54.3 -71.4 -35.3 46.6 37.3 -8.7 75 76 A T H > S+ 0 0 14 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.905 107.8 51.0 -66.0 -35.0 43.3 35.5 -8.7 76 77 A E H > S+ 0 0 73 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.869 108.3 51.9 -69.1 -34.5 44.1 34.0 -12.1 77 78 A R H X S+ 0 0 32 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.905 109.5 50.2 -65.3 -41.2 47.5 32.8 -10.7 78 79 A L H X S+ 0 0 1 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.888 105.9 55.7 -62.4 -42.5 45.6 31.2 -7.9 79 80 A A H X S+ 0 0 15 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.904 106.4 51.7 -57.3 -40.2 43.2 29.5 -10.4 80 81 A E H X S+ 0 0 42 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.908 110.5 47.5 -63.6 -40.7 46.3 28.0 -12.1 81 82 A V H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 5,-0.2 0.923 110.8 51.5 -68.0 -42.0 47.6 26.6 -8.8 82 83 A I H X>S+ 0 0 0 -4,-2.5 5,-1.7 1,-0.2 4,-1.1 0.896 113.7 43.5 -61.2 -42.9 44.2 25.2 -7.8 83 84 A E H <5S+ 0 0 110 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.876 110.8 56.5 -73.1 -29.9 43.8 23.4 -11.2 84 85 A H H <5S+ 0 0 121 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.928 117.5 33.1 -67.5 -44.9 47.4 22.2 -11.0 85 86 A Y H <5S- 0 0 54 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.586 106.0-128.4 -86.7 -10.7 46.9 20.5 -7.7 86 87 A G T <5 - 0 0 54 -4,-1.1 -3,-0.2 -5,-0.2 -4,-0.1 0.901 35.6-173.5 67.0 44.2 43.3 19.6 -8.4 87 88 A F < - 0 0 13 -5,-1.7 -1,-0.1 -6,-0.1 2,-0.1 -0.331 24.8-111.6 -69.1 150.9 41.7 21.0 -5.2 88 89 A A > - 0 0 56 1,-0.1 3,-1.7 -2,-0.0 100,-0.3 -0.456 27.3-109.7 -79.4 155.7 38.1 20.4 -4.5 89 90 A D T 3 S+ 0 0 89 1,-0.3 100,-3.0 99,-0.2 101,-0.4 0.767 117.0 55.4 -52.8 -34.9 35.6 23.3 -4.7 90 91 A D T 3 S+ 0 0 127 98,-0.2 -1,-0.3 97,-0.2 2,-0.1 0.401 81.0 112.4 -82.5 -7.9 35.1 23.2 -0.9 91 92 A D < - 0 0 52 -3,-1.7 97,-2.7 -89,-0.0 2,-0.5 -0.509 65.1-133.6 -69.0 141.5 38.9 23.6 -0.1 92 93 A I E - D 0 187A 11 -91,-0.3 -89,-2.7 95,-0.2 2,-0.4 -0.890 21.0-167.0 -99.2 129.9 39.8 26.9 1.5 93 94 A I E -bD 3 186A 0 93,-2.8 93,-2.7 -2,-0.5 2,-0.5 -0.968 6.1-158.1-122.7 127.5 42.8 28.6 0.1 94 95 A V E -bD 4 185A 0 -91,-3.2 -89,-3.3 -2,-0.4 2,-0.8 -0.952 11.9-143.3-109.4 130.3 44.5 31.5 1.8 95 96 A N E -bD 5 184A 7 89,-2.7 89,-0.8 -2,-0.5 2,-0.6 -0.826 21.0-175.8 -95.1 106.1 46.6 33.8 -0.4 96 97 A V - 0 0 2 -91,-2.8 87,-0.1 -2,-0.8 4,-0.1 -0.921 27.2-121.1-111.4 112.7 49.6 34.8 1.7 97 98 A Q > - 0 0 55 -2,-0.6 3,-1.5 85,-0.2 6,-0.2 -0.196 9.4-140.6 -62.5 130.3 51.9 37.4 -0.1 98 99 A G T 3 S+ 0 0 4 -91,-1.7 -66,-0.2 1,-0.3 -1,-0.2 0.555 98.2 61.1 -65.5 -6.0 55.4 36.2 -0.6 99 100 A D T 3 S+ 0 0 35 1,-0.2 134,-1.9 -92,-0.1 -1,-0.3 0.103 83.6 82.4-110.3 24.3 56.8 39.7 0.3 100 101 A E X + 0 0 56 -3,-1.5 3,-2.2 132,-0.2 -1,-0.2 -0.637 48.0 165.7-122.1 67.6 55.4 39.8 3.8 101 102 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.1 0, 0.0 -66,-0.1 0.603 75.2 52.3 -65.6 -11.9 57.9 37.9 5.8 102 103 A L T 3 S+ 0 0 21 129,-0.1 128,-0.4 128,-0.1 -70,-0.0 0.170 74.1 146.5-106.6 16.0 56.6 39.1 9.2 103 104 A V < - 0 0 3 -3,-2.2 125,-0.1 -6,-0.2 128,-0.0 -0.263 54.3-119.1 -49.6 126.6 53.0 38.1 8.5 104 105 A P >> - 0 0 20 0, 0.0 3,-1.4 0, 0.0 4,-0.9 -0.632 11.6-141.3 -71.4 123.0 51.4 37.1 11.8 105 106 A P H >> S+ 0 0 39 0, 0.0 4,-2.0 0, 0.0 3,-0.7 0.836 97.2 68.1 -49.0 -37.1 50.3 33.4 11.7 106 107 A V H 3> S+ 0 0 63 1,-0.2 4,-2.2 2,-0.2 120,-0.1 0.839 99.5 48.7 -56.5 -34.1 47.2 34.3 13.7 107 108 A I H <> S+ 0 0 2 -3,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.778 105.5 55.9 -79.6 -24.2 45.8 36.3 10.8 108 109 A I H > - 0 0 56 1,-0.1 4,-2.6 41,-0.1 3,-0.6 -0.829 67.2-140.6-114.3 142.4 45.2 59.3 11.5 132 133 A S H 3> S+ 0 0 26 39,-0.4 4,-2.4 -2,-0.3 5,-0.1 0.765 104.3 65.9 -65.6 -25.9 43.1 61.6 9.4 133 134 A E H 34 S+ 0 0 124 2,-0.2 -1,-0.2 1,-0.2 4,-0.1 0.895 107.8 38.6 -64.4 -38.6 46.0 61.7 6.9 134 135 A E H X4 S+ 0 0 52 -3,-0.6 3,-2.2 2,-0.2 6,-0.3 0.950 112.9 56.2 -74.6 -46.8 45.5 58.0 6.2 135 136 A A H 3< S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.866 115.0 39.8 -52.4 -38.6 41.6 58.3 6.3 136 137 A F T 3< S+ 0 0 62 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.398 93.0 103.2 -93.9 2.5 41.9 61.0 3.6 137 138 A N X - 0 0 42 -3,-2.2 3,-2.5 1,-0.1 -4,-0.0 -0.764 60.8-154.7 -88.1 113.4 44.6 59.2 1.7 138 139 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.520 92.8 68.0 -62.6 -6.9 43.1 57.5 -1.4 139 140 A N T 3 S+ 0 0 133 -5,-0.1 2,-0.6 2,-0.1 -5,-0.1 0.630 87.7 77.4 -80.3 -22.9 46.0 55.1 -1.4 140 141 A A S < S- 0 0 9 -3,-2.5 2,-0.7 -6,-0.3 15,-0.0 -0.839 84.3-140.1 -86.8 118.8 44.5 53.7 1.8 141 142 A V - 0 0 20 -2,-0.6 39,-2.8 39,-0.3 2,-0.3 -0.718 17.7-155.6 -82.5 113.5 41.5 51.5 0.9 142 143 A K E -GH 155 179A 0 13,-2.9 13,-2.5 -2,-0.7 2,-0.4 -0.666 8.5-163.5 -86.1 149.3 38.7 52.1 3.4 143 144 A V E -G 154 0A 1 35,-1.8 35,-0.4 -2,-0.3 2,-0.4 -0.982 10.5-160.8-134.1 145.0 36.0 49.5 4.1 144 145 A V E -G 153 0A 34 9,-2.2 8,-3.3 -2,-0.4 9,-1.4 -0.998 15.1-163.8-122.9 137.2 32.6 49.5 5.7 145 146 A X E -G 151 0A 63 -2,-0.4 6,-0.3 6,-0.3 2,-0.1 -0.738 14.6-125.8-116.8 157.7 30.9 46.3 7.0 146 147 A D > - 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0 0 15 -22,-0.1 4,-0.1 -2,-0.1 -1,-0.1 -0.635 59.4-154.0 -86.7 89.6 36.7 58.6 3.1 159 160 A I S S+ 0 0 36 -2,-1.4 19,-0.4 1,-0.2 -16,-0.2 -0.920 70.2 34.3-122.2 141.1 34.0 56.2 4.3 160 161 A P S S- 0 0 46 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.505 90.9-139.1 -77.9 140.9 32.1 56.2 6.5 161 162 A W - 0 0 122 1,-0.1 2,-1.5 -2,-0.1 -2,-0.1 -0.520 4.4-139.6 -73.0 118.8 31.8 59.9 6.2 162 163 A E > - 0 0 29 -2,-0.4 4,-2.9 1,-0.2 5,-0.2 -0.647 24.6-173.8 -82.5 91.6 31.7 61.6 9.6 163 164 A R H > S+ 0 0 182 -2,-1.5 4,-0.7 2,-0.2 -1,-0.2 0.928 74.3 33.9 -58.6 -60.6 29.1 64.1 8.7 164 165 A E H >> S+ 0 0 177 1,-0.2 3,-1.3 2,-0.2 4,-0.8 0.977 121.3 49.3 -63.2 -52.6 29.0 66.4 11.9 165 166 A R H >> S+ 0 0 106 1,-0.3 4,-2.1 2,-0.2 3,-1.1 0.892 111.5 46.6 -53.8 -50.0 32.7 66.1 12.7 166 167 A F H 3< S+ 0 0 10 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.542 99.4 68.8 -77.1 -8.0 33.9 66.9 9.1 167 168 A A H << S+ 0 0 67 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.782 112.9 31.5 -74.7 -27.4 31.6 69.9 8.8 168 169 A Q H << S- 0 0 178 -3,-1.1 2,-0.3 -4,-0.8 -2,-0.2 0.859 136.0 -9.2 -89.3 -47.3 33.8 71.6 11.5 169 170 A S < - 0 0 47 -4,-2.1 3,-0.3 3,-0.1 -1,-0.3 -0.953 35.8-162.1-161.6 133.3 37.2 70.1 10.8 170 171 A K S S+ 0 0 107 -2,-0.3 -4,-0.1 1,-0.2 -34,-0.1 0.031 77.9 90.5-102.0 26.2 38.9 67.4 8.8 171 172 A E S S+ 0 0 163 -40,-0.0 -39,-0.4 -38,-0.0 2,-0.3 0.621 89.0 40.9 -94.1 -17.2 42.1 67.4 10.9 172 173 A T - 0 0 76 -3,-0.3 2,-0.3 -40,-0.1 -3,-0.1 -0.904 66.3-160.5-129.0 155.9 40.8 64.7 13.3 173 174 A I - 0 0 18 -2,-0.3 -41,-0.1 -43,-0.3 -3,-0.0 -0.971 15.6-126.6-132.8 153.4 38.9 61.4 12.9 174 175 A G - 0 0 18 -2,-0.3 3,-0.4 1,-0.0 -1,-0.1 0.006 43.9 -87.4 -77.1-164.6 36.8 59.2 15.2 175 176 A D S S+ 0 0 166 1,-0.2 -1,-0.0 -47,-0.1 -45,-0.0 0.081 100.3 92.8 -98.5 25.4 37.4 55.5 15.7 176 177 A C + 0 0 50 -16,-0.1 2,-0.3 -48,-0.1 -1,-0.2 0.480 56.4 102.7-102.0 -5.2 35.2 54.2 12.8 177 178 A F - 0 0 2 -3,-0.4 -48,-1.7 -48,-0.4 2,-0.4 -0.634 44.7-172.3 -92.1 139.7 37.7 53.9 9.9 178 179 A L E - E 0 128A 30 -35,-0.4 -35,-1.8 -19,-0.4 2,-0.5 -0.996 13.8-147.6-130.7 133.3 39.1 50.6 8.7 179 180 A R E -HE 142 127A 68 -52,-3.2 -52,-2.7 -2,-0.4 2,-0.3 -0.882 24.2-124.9 -98.5 129.6 41.8 50.1 6.2 180 181 A H E - E 0 126A 17 -39,-2.8 2,-0.4 -2,-0.5 -39,-0.3 -0.550 20.9-152.8 -72.6 129.3 41.5 46.9 4.1 181 182 A I E - E 0 125A 13 -56,-2.1 2,-2.0 -2,-0.3 -56,-0.9 -0.886 20.4-119.8-104.3 148.4 44.5 44.6 4.1 182 183 A G E S+ 0 0 41 -2,-0.4 2,-0.4 -58,-0.1 -85,-0.2 -0.298 70.5 115.4 -93.7 53.4 45.2 42.4 1.2 183 184 A I E - 0 0 7 -2,-2.0 -58,-0.7 -58,-0.2 2,-0.4 -0.979 43.7-177.2-113.1 136.9 45.1 38.9 2.7 184 185 A Y E -DE 95 124A 38 -89,-0.8 -89,-2.7 -2,-0.4 2,-0.4 -0.976 22.7-158.2-137.7 142.4 42.2 36.8 1.3 185 186 A A E +DE 94 123A 0 -62,-2.6 -62,-2.6 -2,-0.4 2,-0.3 -0.959 22.2 178.0-115.7 145.6 40.7 33.4 1.9 186 187 A Y E -DE 93 122A 12 -93,-2.7 -93,-2.8 -2,-0.4 2,-0.3 -0.985 34.0-116.6-139.6 149.2 38.6 31.8 -0.9 187 188 A R E >> -D 92 0A 69 -66,-2.0 4,-2.0 -2,-0.3 3,-0.6 -0.668 32.5-126.3 -72.5 139.3 36.8 28.6 -1.6 188 189 A A H 3> S+ 0 0 0 -97,-2.7 4,-2.2 -100,-0.3 -99,-0.2 0.883 112.4 56.3 -58.3 -32.4 38.4 27.0 -4.5 189 190 A G H 3> S+ 0 0 12 -100,-3.0 4,-1.6 -98,-0.3 -1,-0.3 0.818 101.6 55.0 -69.2 -31.7 35.0 26.9 -6.1 190 191 A F H <> S+ 0 0 1 -3,-0.6 4,-3.3 -101,-0.4 -1,-0.2 0.937 107.7 50.4 -63.5 -45.6 34.6 30.6 -5.7 191 192 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.937 108.4 51.9 -59.3 -45.7 37.8 31.1 -7.6 192 193 A R H < S+ 0 0 61 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.880 116.1 40.5 -57.3 -40.7 36.7 28.8 -10.5 193 194 A R H >< S+ 0 0 102 -4,-1.6 3,-1.3 1,-0.2 4,-0.3 0.928 112.1 56.7 -75.4 -41.3 33.5 30.7 -10.9 194 195 A Y H >< S+ 0 0 8 -4,-3.3 3,-1.9 1,-0.3 -2,-0.2 0.837 94.0 65.4 -61.7 -37.9 35.1 34.1 -10.4 195 196 A V T 3< S+ 0 0 47 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.1 0.691 95.5 58.2 -66.7 -16.4 37.6 33.9 -13.2 196 197 A N T < S+ 0 0 136 -3,-1.3 -1,-0.3 -4,-0.3 2,-0.2 0.650 83.6 105.8 -81.2 -13.2 34.9 33.8 -15.9 197 198 A W S < S- 0 0 56 -3,-1.9 3,-0.1 -4,-0.3 15,-0.0 -0.470 72.4-121.4 -78.6 139.1 33.5 37.1 -14.9 198 199 A A - 0 0 59 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.1 -0.352 38.0 -94.2 -71.0 148.6 34.1 40.2 -17.1 199 200 A P - 0 0 74 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.333 44.6-126.5 -59.4 148.1 35.7 43.1 -15.4 200 201 A S > - 0 0 2 1,-0.1 4,-0.9 9,-0.1 12,-0.1 -0.606 7.1-130.7 -95.9 157.0 33.3 45.7 -14.1 201 202 A Q H >> S+ 0 0 137 -2,-0.2 4,-1.5 1,-0.2 3,-0.8 0.949 107.4 60.0 -67.0 -41.9 33.1 49.4 -14.8 202 203 A L H 3> S+ 0 0 48 1,-0.3 4,-1.9 2,-0.2 3,-0.3 0.875 102.0 51.3 -50.4 -47.0 32.9 50.1 -11.1 203 204 A E H 3>>S+ 0 0 18 1,-0.2 4,-1.6 2,-0.2 5,-1.5 0.832 106.8 54.4 -66.6 -29.0 36.2 48.4 -10.3 204 205 A Q H <<5S+ 0 0 102 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.770 105.8 53.4 -77.1 -25.2 37.9 50.5 -13.1 205 206 A I H <5S+ 0 0 138 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.975 123.3 26.0 -68.0 -54.6 36.7 53.8 -11.5 206 207 A E H <5S- 0 0 31 -4,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.635 100.1-130.3 -80.2 -18.5 38.1 53.0 -8.0 207 208 A L T <5 + 0 0 130 -4,-1.6 2,-0.3 -5,-0.3 -3,-0.2 0.974 66.3 129.3 56.0 58.1 40.8 50.7 -9.2 208 209 A L > < - 0 0 7 -5,-1.5 3,-1.6 -6,-0.1 4,-0.3 -0.867 45.6-164.9-142.7 102.9 39.8 48.1 -6.7 209 210 A E T > S+ 0 0 65 -2,-0.3 3,-2.1 1,-0.3 4,-0.5 0.750 84.2 74.5 -63.5 -27.0 39.2 44.6 -8.1 210 211 A Q T >> S+ 0 0 18 1,-0.3 4,-1.1 2,-0.2 3,-1.1 0.775 84.9 66.9 -51.9 -34.6 37.4 43.6 -4.9 211 212 A L H <> S+ 0 0 0 -3,-1.6 4,-3.1 1,-0.3 -1,-0.3 0.728 86.0 69.7 -62.8 -21.1 34.5 45.7 -6.2 212 213 A R H <> S+ 0 0 29 -3,-2.1 4,-1.6 -4,-0.3 -1,-0.3 0.874 98.4 49.9 -61.6 -36.2 34.1 43.1 -9.0 213 214 A V H <4>S+ 0 0 2 -3,-1.1 5,-2.3 -4,-0.5 -1,-0.2 0.917 113.9 43.1 -68.3 -46.4 32.9 40.6 -6.4 214 215 A L H ><5S+ 0 0 35 -4,-1.1 3,-1.9 3,-0.2 -2,-0.2 0.908 109.7 57.8 -67.1 -42.4 30.3 43.1 -4.9 215 216 A W H 3<5S+ 0 0 151 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.911 105.1 51.3 -52.0 -44.3 29.2 44.3 -8.4 216 217 A Y T 3<5S- 0 0 84 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.283 124.0-103.7 -85.5 13.4 28.3 40.7 -9.4 217 218 A G T < 5S+ 0 0 66 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.693 77.3 129.4 83.6 20.1 26.2 40.3 -6.2 218 219 A E < - 0 0 52 -5,-2.3 -1,-0.3 -6,-0.1 2,-0.2 -0.738 51.6-117.8-106.6 162.1 28.6 38.1 -4.1 219 220 A K - 0 0 92 -2,-0.3 -98,-0.5 -100,-0.1 -97,-0.5 -0.589 13.5-160.3-100.2 155.7 29.7 38.7 -0.5 220 221 A I - 0 0 0 -69,-0.3 -69,-3.0 -2,-0.2 2,-0.3 -0.983 16.6-143.9-130.9 119.4 33.0 39.4 1.1 221 222 A H E -fI 123 150A 25 -99,-2.1 -97,-2.6 -2,-0.4 2,-0.4 -0.664 20.5-170.8 -81.2 137.3 33.4 38.7 4.8 222 223 A V E +f 124 0A 1 -73,-2.5 2,-0.3 -2,-0.3 -97,-0.2 -0.975 8.8 175.7-131.3 140.4 35.6 41.2 6.6 223 224 A A E -f 125 0A 17 -99,-0.9 -97,-2.2 -2,-0.4 2,-0.3 -0.976 40.6 -97.9-140.4 154.2 37.0 41.2 10.2 224 225 A V E -f 126 0A 75 -2,-0.3 -97,-0.2 -99,-0.2 4,-0.0 -0.556 54.2-105.8 -67.7 124.4 39.4 43.4 12.2 225 226 A A - 0 0 10 -99,-3.2 -1,-0.1 -2,-0.3 3,-0.1 -0.358 15.9-137.0 -54.2 136.3 42.8 41.6 12.0 226 227 A K S S+ 0 0 156 1,-0.2 2,-0.3 -122,-0.1 -1,-0.1 0.593 94.8 24.9 -69.9 -15.5 43.8 39.9 15.3 227 228 A A S S- 0 0 32 -123,-0.1 -1,-0.2 -122,-0.0 -120,-0.0 -0.971 88.3-119.1-146.1 140.2 47.3 41.3 14.9 228 229 A V - 0 0 103 -2,-0.3 2,-0.2 -3,-0.1 -101,-0.0 -0.723 37.4-131.4 -82.3 117.8 48.3 44.3 12.9 229 230 A P - 0 0 15 0, 0.0 -126,-0.1 0, 0.0 3,-0.1 -0.493 17.4-114.3 -77.0 138.8 50.6 43.0 10.2 230 231 A A - 0 0 40 -128,-0.4 -128,-0.1 -2,-0.2 2,-0.0 -0.236 43.6 -89.3 -66.5 156.6 53.9 44.7 9.6 231 232 A V - 0 0 98 1,-0.1 -129,-0.1 -128,-0.0 -1,-0.1 -0.420 48.3-120.5 -66.5 147.4 54.3 46.4 6.3 232 233 A G - 0 0 9 -132,-0.1 2,-0.5 -3,-0.1 -132,-0.2 0.210 31.8 -83.0 -74.2-157.2 55.7 44.2 3.6 233 234 A V + 0 0 1 -134,-1.9 -1,-0.1 1,-0.1 3,-0.1 -0.898 60.5 131.3-130.8 100.5 58.8 44.6 1.5 234 235 A D S S+ 0 0 71 -2,-0.5 2,-0.2 1,-0.1 -1,-0.1 0.695 70.6 43.9-110.8 -33.3 59.2 46.7 -1.7 235 236 A T S > S- 0 0 37 1,-0.1 4,-2.0 -221,-0.0 5,-0.1 -0.670 83.0-112.2-114.1 162.9 62.4 48.7 -1.0 236 237 A Q H > S+ 0 0 94 1,-0.2 4,-2.2 -2,-0.2 5,-0.2 0.884 121.3 57.4 -59.0 -37.6 65.9 48.0 0.4 237 238 A S H > S+ 0 0 84 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.871 104.7 49.0 -57.7 -46.3 64.7 50.2 3.4 238 239 A D H > S+ 0 0 31 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 109.8 53.4 -58.2 -43.0 61.8 47.9 4.0 239 240 A L H X S+ 0 0 3 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.892 109.4 47.2 -62.1 -40.9 64.2 44.9 3.8 240 241 A D H X S+ 0 0 77 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.871 108.4 55.1 -68.2 -39.4 66.5 46.5 6.5 241 242 A R H X S+ 0 0 77 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.950 111.5 44.7 -58.8 -44.9 63.5 47.3 8.7 242 243 A V H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.927 111.3 52.0 -68.6 -43.5 62.5 43.6 8.6 243 244 A R H X S+ 0 0 68 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.886 108.3 53.2 -58.1 -38.0 66.0 42.3 9.1 244 245 A A H ><>S+ 0 0 23 -4,-2.3 5,-3.3 2,-0.2 3,-0.8 0.909 106.8 50.6 -64.6 -44.8 66.2 44.6 12.2 245 246 A I H ><5S+ 0 0 89 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.933 109.7 52.7 -58.3 -39.2 63.0 43.2 13.7 246 247 A X H 3<5S+ 0 0 52 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.650 112.1 43.6 -69.7 -23.4 64.5 39.7 13.2 247 248 A L T <<5S- 0 0 96 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.217 115.9-112.4-109.6 16.3 67.7 40.6 15.0 248 249 A N T < 5 0 0 154 -3,-1.4 -3,-0.2 1,-0.2 -2,-0.1 0.843 360.0 360.0 53.7 39.1 65.9 42.4 17.8 249 250 A Q < 0 0 189 -5,-3.3 -1,-0.2 -6,-0.1 -2,-0.1 -0.616 360.0 360.0-108.1 360.0 67.3 45.7 16.7