==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-AUG-12 4GMF . COMPND 2 MOLECULE: YERSINIABACTIN BIOSYNTHETIC PROTEIN YBTU; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA ENTEROCOLITICA SUBSP. ENTEROC . AUTHOR A.L.LAMB,K.M.MENEELY . 1326 14 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52732.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 935 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 135 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 162 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 12 0.9 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 . 96 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 376 28.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 30 2.3 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 3 4 0 0 4 0 4 2 2 2 2 2 6 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 8 0 16 1 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 PARALLEL BRIDGES PER LADDER . 0 0 4 0 10 6 0 4 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 . 4 0 0 0 4 0 4 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 7 A K 0 0 109 0, 0.0 2,-0.4 0, 0.0 25,-0.2 0.000 360.0 360.0 360.0 119.7 85.4 63.1 76.0 2 8 A Q E -a 26 0A 37 23,-2.3 25,-3.0 60,-0.1 2,-0.4 -0.632 360.0-140.8 -88.7 131.2 88.9 61.7 75.8 3 9 A R E -a 27 0A 87 -2,-0.4 60,-2.2 23,-0.2 59,-1.7 -0.769 21.7-156.6 -89.2 131.0 89.7 58.7 73.6 4 10 A V E -ab 28 63A 0 23,-3.3 25,-2.9 -2,-0.4 26,-0.9 -0.934 10.0-162.6-121.1 129.0 92.1 56.3 75.3 5 11 A L E -ab 30 64A 3 58,-2.6 60,-2.9 -2,-0.5 2,-0.4 -0.952 11.5-148.2-105.1 128.9 94.4 53.8 73.6 6 12 A I E -ab 31 65A 0 24,-2.2 26,-2.6 -2,-0.5 2,-0.4 -0.843 12.1-140.9 -91.0 132.8 95.9 51.0 75.8 7 13 A V E -ab 32 66A 2 58,-2.7 60,-4.4 -2,-0.4 26,-0.2 -0.999 60.6 -21.1-125.4 121.7 99.4 49.8 74.7 8 14 A G - 0 0 1 24,-1.7 25,-0.2 -2,-0.4 4,-0.2 0.728 52.8-110.6-108.2-125.4 99.5 46.6 75.0 9 15 A A S > S+ 0 0 11 2,-0.2 4,-0.6 3,-0.1 7,-0.1 0.791 85.9 64.0-106.0 -36.8 98.2 43.4 76.5 10 16 A K T 4 S+ 0 0 103 1,-0.2 3,-0.5 2,-0.2 -1,-0.1 0.986 127.5 12.8 -51.5 -62.6 100.3 41.4 79.1 11 17 A F T >4 S+ 0 0 73 56,-0.6 3,-0.7 1,-0.2 4,-0.3 0.568 116.8 77.1 -96.2 -8.1 100.3 44.1 81.7 12 18 A G T 3> + 0 0 0 1,-0.2 4,-2.6 -4,-0.2 3,-0.2 0.504 64.5 89.8 -83.2 -4.4 97.6 46.2 80.2 13 19 A E H 3X S+ 0 0 82 -4,-0.6 4,-2.9 -3,-0.5 -1,-0.2 0.866 84.4 57.6 -60.0 -32.4 94.6 44.1 81.2 14 20 A M H <> S+ 0 0 44 -3,-0.7 4,-0.5 1,-0.2 -1,-0.2 0.912 109.7 45.2 -64.7 -37.9 94.4 46.1 84.5 15 21 A Y H >4 S+ 0 0 4 -4,-0.3 3,-0.8 -3,-0.2 -2,-0.2 0.876 111.3 51.3 -68.9 -45.2 94.1 49.3 82.4 16 22 A L H >< S+ 0 0 0 -4,-2.6 3,-3.1 1,-0.2 -2,-0.2 0.962 103.9 59.4 -55.1 -47.2 91.5 47.7 80.0 17 23 A N H >< S+ 0 0 12 -4,-2.9 3,-2.1 1,-0.3 4,-0.4 0.710 86.6 76.4 -58.2 -23.4 89.5 46.6 83.1 18 24 A A T << S+ 0 0 10 -3,-0.8 -1,-0.3 -4,-0.5 3,-0.2 0.702 96.1 51.0 -55.9 -18.6 89.2 50.4 84.0 19 25 A F T < S+ 0 0 18 -3,-3.1 -1,-0.3 -4,-0.2 -2,-0.2 0.324 73.9 103.9-106.8 6.2 86.6 50.4 81.2 20 26 A M S < S+ 0 0 80 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.1 0.853 91.6 39.3 -54.0 -42.4 84.4 47.5 82.4 21 27 A Q S S- 0 0 37 -4,-0.4 -1,-0.2 -3,-0.2 965,-0.0 -0.973 108.3-120.7-105.6 120.7 81.9 50.0 83.7 22 28 A P - 0 0 63 0, 0.0 -3,-0.1 0, 0.0 -2,-0.1 -0.440 31.1-140.6 -73.6 115.0 82.0 52.6 80.9 23 29 A P > - 0 0 12 0, 0.0 3,-0.7 0, 0.0 2,-0.4 -0.351 13.7-111.1 -73.5 150.6 83.1 55.9 82.6 24 30 A E T 3 S+ 0 0 60 1,-0.2 3,-0.1 -2,-0.0 0, 0.0 -0.640 103.1 21.3 -63.7 134.1 81.6 59.3 81.8 25 31 A G T 3 S+ 0 0 6 -2,-0.4 -23,-2.3 1,-0.1 2,-0.4 0.191 110.6 76.4 99.7 -17.0 84.3 61.4 80.1 26 32 A L E < -a 2 0A 3 -3,-0.7 2,-0.4 -25,-0.2 -23,-0.2 -0.989 54.1-166.0-131.8 138.4 86.6 58.7 78.8 27 33 A E E -a 3 0A 96 -25,-3.0 -23,-3.3 -2,-0.4 2,-0.7 -0.982 18.4-138.5-127.7 126.2 86.2 56.3 75.8 28 34 A L E +a 4 0A 21 -2,-0.4 -23,-0.2 -25,-0.2 3,-0.1 -0.729 28.6 171.6 -80.4 117.9 88.4 53.2 75.3 29 35 A V E - 0 0 38 -25,-2.9 2,-0.3 -2,-0.7 -24,-0.2 0.621 49.7 -21.9-107.3 -16.1 89.2 53.2 71.4 30 36 A G E -a 5 0A 0 -26,-0.9 -24,-2.2 18,-0.2 2,-0.5 -0.967 45.0-117.0-179.9 163.6 91.7 50.5 70.9 31 37 A L E -ac 6 50A 0 18,-2.5 20,-3.6 -2,-0.3 2,-0.5 -0.981 15.9-165.0-116.1 127.4 94.4 48.0 71.9 32 38 A L E +ac 7 51A 8 -26,-2.6 -24,-1.7 -2,-0.5 2,-0.3 -0.951 39.3 128.0-104.8 120.7 98.0 48.1 70.5 33 39 A A - 0 0 9 18,-2.5 2,-0.1 -2,-0.5 3,-0.1 -0.979 66.6 -71.3-162.6 161.1 99.7 44.8 71.4 34 40 A Q - 0 0 151 -2,-0.3 5,-0.2 1,-0.1 -25,-0.1 -0.433 63.3-102.5 -55.5 134.2 101.7 41.9 69.9 35 41 A G S S+ 0 0 44 17,-0.2 2,-0.3 4,-0.1 -1,-0.1 -0.427 71.5 128.0 -55.2 133.2 99.2 39.9 67.8 36 42 A S S > S- 0 0 40 1,-0.2 4,-2.3 -2,-0.1 5,-0.2 -0.957 73.6 -90.6-176.2 173.1 98.4 36.8 70.0 37 43 A A H > S+ 0 0 65 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.962 124.0 48.9 -65.1 -50.8 95.5 34.8 71.4 38 44 A R H > S+ 0 0 111 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.933 114.7 45.1 -48.3 -55.1 95.4 36.9 74.6 39 45 A S H > S+ 0 0 0 -5,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.854 114.5 47.0 -65.7 -39.2 95.5 40.3 72.7 40 46 A R H X S+ 0 0 143 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.913 112.9 50.7 -62.2 -46.7 92.8 39.2 70.1 41 47 A E H X S+ 0 0 130 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.885 112.2 46.5 -61.5 -43.8 90.6 37.8 72.9 42 48 A L H X S+ 0 0 7 -4,-2.5 4,-2.8 -5,-0.2 -2,-0.2 0.945 111.4 48.9 -62.5 -51.9 90.9 41.1 75.0 43 49 A A H <>S+ 0 0 4 -4,-2.1 5,-3.0 1,-0.2 4,-0.2 0.900 115.6 47.4 -57.7 -41.8 90.2 43.5 72.0 44 50 A H H ><5S+ 0 0 161 -4,-2.1 3,-1.9 3,-0.2 -2,-0.2 0.958 109.8 49.8 -61.7 -50.6 87.2 41.3 71.2 45 51 A A H 3<5S+ 0 0 78 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.887 117.2 43.2 -63.7 -34.5 85.8 41.1 74.8 46 52 A F T 3<5S- 0 0 48 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.459 109.5-127.8 -81.9 -0.3 86.1 44.9 74.9 47 53 A G T < 5 + 0 0 67 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.901 66.1 126.0 51.8 45.1 84.7 45.3 71.3 48 54 A I < - 0 0 23 -5,-3.0 -1,-0.2 -6,-0.1 -18,-0.2 -0.928 66.0 -93.5-129.7 157.3 87.6 47.5 70.2 49 55 A P - 0 0 63 0, 0.0 -18,-2.5 0, 0.0 2,-0.5 -0.390 32.8-138.8 -69.0 141.4 90.1 47.3 67.3 50 56 A L E -c 31 0A 47 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.913 16.8-169.1 -97.3 129.9 93.5 45.5 67.8 51 57 A Y E -c 32 0A 57 -20,-3.6 -18,-2.5 -2,-0.5 -21,-0.0 -0.907 10.4-169.2-115.2 150.7 96.5 47.1 66.3 52 58 A T S S+ 0 0 62 -2,-0.4 -17,-0.2 1,-0.3 -1,-0.1 0.438 74.9 28.2-123.2 -1.7 99.9 45.2 66.2 53 59 A S S > S- 0 0 41 -19,-0.1 3,-1.5 1,-0.0 -1,-0.3 -0.955 82.7-117.2-154.2 146.7 102.3 47.9 65.2 54 60 A P G > S+ 0 0 30 0, 0.0 3,-1.3 0, 0.0 -1,-0.0 0.751 105.9 65.4 -62.3 -28.2 101.9 51.7 65.9 55 61 A E G 3 S+ 0 0 129 1,-0.2 -4,-0.0 -3,-0.0 0, 0.0 0.686 86.7 71.5 -68.7 -18.5 101.7 52.9 62.2 56 62 A Q G < S+ 0 0 84 -3,-1.5 2,-0.8 2,-0.0 -1,-0.2 0.615 79.0 91.3 -67.2 -19.1 98.3 51.1 61.7 57 63 A I < + 0 0 8 -3,-1.3 3,-0.1 -4,-0.3 -6,-0.0 -0.740 50.0 168.4 -81.5 112.2 96.8 53.7 64.0 58 64 A T + 0 0 125 -2,-0.8 2,-0.5 1,-0.2 -1,-0.2 0.902 62.5 53.5 -97.7 -45.3 95.6 56.5 61.7 59 65 A G S S- 0 0 55 1,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.813 90.5-127.0 -86.6 125.6 93.5 58.7 64.0 60 66 A M - 0 0 31 -2,-0.5 -57,-0.1 1,-0.1 -2,-0.0 -0.500 19.3-128.3 -68.6 137.4 95.6 59.7 67.1 61 67 A P - 0 0 8 0, 0.0 -57,-0.2 0, 0.0 3,-0.2 -0.247 13.3-125.2 -72.0 168.6 94.0 59.0 70.5 62 68 A D S S+ 0 0 45 -59,-1.7 27,-1.8 1,-0.3 2,-0.4 0.819 95.8 22.1 -76.8 -39.0 93.8 61.8 73.0 63 69 A I E -bd 4 89A 0 -60,-2.2 -58,-2.6 25,-0.2 2,-0.5 -0.996 65.2-165.2-132.5 131.7 95.6 59.7 75.6 64 70 A A E -bd 5 90A 0 25,-3.2 27,-2.0 -2,-0.4 2,-0.7 -0.979 8.4-154.7-115.2 133.7 97.8 56.7 75.3 65 71 A C E -bd 6 91A 0 -60,-2.9 -58,-2.7 -2,-0.5 2,-0.8 -0.882 11.1-154.3 -99.0 112.6 98.6 54.4 78.3 66 72 A I E +bd 7 92A 0 25,-2.4 27,-2.4 -2,-0.7 -58,-0.2 -0.767 25.4 162.6 -89.8 109.4 101.9 52.6 77.7 67 73 A V + 0 0 5 -60,-4.4 -56,-0.6 -2,-0.8 2,-0.4 -0.260 37.0 107.4-123.7 42.7 101.9 49.4 79.7 68 74 A V 0 0 22 1,-0.2 11,-0.1 -57,-0.1 -60,-0.0 -0.973 360.0 360.0-110.5 132.5 104.7 47.4 78.0 69 75 A R 0 0 168 -2,-0.4 7,-1.6 7,-0.1 8,-0.2 0.689 360.0 360.0 -86.5 360.0 108.0 47.1 80.0 70 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 71 78 A V > 0 0 178 0, 0.0 3,-1.3 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 158.3 116.4 48.1 79.3 72 79 A A T 3 + 0 0 57 1,-0.2 3,-0.1 24,-0.1 24,-0.0 -0.432 360.0 21.5 -63.5 149.6 116.6 52.0 79.3 73 80 A G T 3 S+ 0 0 34 24,-0.1 -1,-0.2 1,-0.1 2,-0.0 0.693 101.9 136.6 58.6 21.5 115.4 53.3 75.9 74 81 A G S X> S- 0 0 13 -3,-1.3 4,-2.2 3,-0.1 3,-0.5 0.003 70.8 -58.1 -88.5-162.3 113.6 49.9 75.4 75 82 A A H 3> S+ 0 0 51 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.833 130.6 47.5 -54.3 -49.2 110.0 49.2 74.0 76 83 A G H 3> S+ 0 0 2 -7,-1.6 4,-2.5 1,-0.2 -1,-0.3 0.906 114.2 47.8 -63.2 -40.3 107.9 51.2 76.4 77 84 A T H <> S+ 0 0 7 -3,-0.5 4,-2.8 -8,-0.2 -1,-0.2 0.889 111.8 49.8 -68.4 -42.4 110.1 54.3 76.1 78 85 A Q H X S+ 0 0 122 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.899 113.9 46.0 -59.0 -40.1 110.0 54.0 72.2 79 86 A L H X S+ 0 0 31 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.894 113.2 49.9 -73.5 -39.3 106.2 53.7 72.3 80 87 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.925 112.6 47.0 -59.7 -47.4 105.9 56.6 74.8 81 88 A R H X S+ 0 0 90 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.864 106.8 57.7 -65.6 -36.8 108.1 58.7 72.6 82 89 A H H X S+ 0 0 60 -4,-1.8 4,-0.7 2,-0.2 -1,-0.2 0.901 112.6 40.7 -60.0 -43.9 106.2 57.8 69.4 83 90 A F H ><>S+ 0 0 0 -4,-1.8 5,-2.4 2,-0.2 3,-0.7 0.917 112.4 52.3 -77.1 -40.3 102.9 59.1 70.9 84 91 A L H ><5S+ 0 0 0 -4,-2.5 3,-2.0 1,-0.3 -2,-0.2 0.889 105.1 57.9 -60.4 -38.5 104.4 62.2 72.6 85 92 A A H 3<5S+ 0 0 47 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.762 103.5 52.7 -66.4 -23.9 105.9 63.1 69.3 86 93 A R T <<5S- 0 0 139 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.174 124.0-104.6 -88.2 14.2 102.4 63.1 67.7 87 94 A G T < 5S+ 0 0 37 -3,-2.0 2,-0.4 1,-0.2 -3,-0.2 0.595 75.2 143.3 76.3 16.7 101.1 65.5 70.5 88 95 A V < - 0 0 4 -5,-2.4 -1,-0.2 -6,-0.1 -25,-0.2 -0.714 54.2-118.0 -93.7 131.7 99.3 62.7 72.3 89 96 A H E -d 63 0A 32 -27,-1.8 -25,-3.2 -2,-0.4 2,-0.4 -0.494 33.5-156.0 -63.0 138.4 99.2 62.6 76.2 90 97 A V E -de 64 115A 0 24,-2.5 26,-2.4 -27,-0.2 2,-0.5 -0.950 21.9-171.5-127.0 131.8 100.9 59.5 77.7 91 98 A I E -de 65 116A 2 -27,-2.0 -25,-2.4 -2,-0.4 2,-0.5 -0.998 22.2-167.4-109.6 121.7 100.5 57.7 81.0 92 99 A Q E -de 66 117A 7 24,-2.7 26,-2.4 -2,-0.5 -25,-0.2 -0.951 20.9-121.0-117.7 131.2 103.3 55.2 81.1 93 100 A E E - e 0 118A 38 -27,-2.4 26,-0.2 -2,-0.5 -25,-0.1 -0.375 51.2 -81.1 -66.6 139.2 103.5 52.4 83.7 94 101 A H S S+ 0 0 23 24,-2.7 2,-0.1 -2,-0.1 -1,-0.1 -0.167 87.1 73.7 -72.2 164.3 106.6 52.5 85.9 95 102 A P + 0 0 68 0, 0.0 2,-0.4 0, 0.0 -2,-0.0 0.539 52.0 166.3 -86.2 153.5 109.6 51.8 86.2 96 103 A L - 0 0 5 -2,-0.1 -24,-0.1 -4,-0.0 -2,-0.1 -0.982 35.6-123.9-122.1 139.9 111.5 54.3 84.0 97 104 A H > - 0 0 51 -2,-0.4 4,-1.7 1,-0.1 3,-0.4 -0.578 31.9-115.2 -72.5 145.7 115.3 55.0 84.1 98 105 A P H > S+ 0 0 8 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.712 113.3 58.1 -60.5 -27.2 116.0 58.7 84.8 99 106 A D H > S+ 0 0 110 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.919 106.9 48.5 -68.5 -43.0 117.6 59.2 81.4 100 107 A D H > S+ 0 0 15 -3,-0.4 4,-2.9 2,-0.2 5,-0.2 0.876 111.6 51.0 -56.1 -44.4 114.4 58.1 79.6 101 108 A I H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.3 0.912 107.1 52.1 -63.4 -43.5 112.4 60.4 81.9 102 109 A S H X S+ 0 0 50 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.933 114.0 44.0 -59.7 -46.2 114.5 63.4 81.2 103 110 A S H X S+ 0 0 46 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.903 115.0 46.4 -68.4 -44.9 114.0 62.8 77.5 104 111 A L H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.927 113.4 50.1 -65.5 -38.9 110.2 62.0 77.6 105 112 A Q H X S+ 0 0 19 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.902 111.3 48.6 -64.0 -44.3 109.5 65.1 79.8 106 113 A T H X S+ 0 0 71 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.933 113.6 46.1 -58.8 -46.2 111.5 67.4 77.6 107 114 A L H X S+ 0 0 23 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.915 111.5 52.9 -68.0 -40.7 109.7 66.1 74.5 108 115 A A H X>S+ 0 0 5 -4,-2.8 5,-2.4 1,-0.2 4,-0.6 0.889 108.8 48.6 -57.5 -41.5 106.3 66.4 76.2 109 116 A Q H <5S+ 0 0 135 -4,-2.0 3,-0.4 1,-0.2 -1,-0.2 0.861 110.4 51.1 -74.0 -34.0 106.9 69.9 77.1 110 117 A E H <5S+ 0 0 127 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.832 114.4 45.2 -65.2 -33.8 108.0 70.8 73.5 111 118 A Q H <5S- 0 0 86 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.411 111.7-119.8 -95.3 -0.7 104.9 69.2 72.1 112 119 A G T <5S+ 0 0 67 -4,-0.6 2,-0.3 -3,-0.4 -3,-0.2 0.783 72.3 114.0 73.1 24.5 102.5 70.7 74.6 113 120 A C < - 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0 0 16 0, 0.0 2,-1.2 0, 0.0 3,-0.3 -0.412 31.9-116.4 -67.2 155.2 104.3 29.1 96.5 329 349 A H > + 0 0 59 1,-0.2 3,-1.3 2,-0.1 4,-0.2 -0.463 51.8 153.4 -92.2 61.0 102.1 26.3 97.9 330 350 A H G > + 0 0 34 -2,-1.2 3,-1.7 1,-0.3 -1,-0.2 0.785 68.9 68.1 -57.4 -32.1 98.8 28.1 98.3 331 351 A D G > S+ 0 0 119 -3,-0.3 3,-1.6 1,-0.2 -1,-0.3 0.876 87.4 68.5 -52.6 -39.2 97.1 24.8 97.9 332 352 A R G < S+ 0 0 129 -3,-1.3 3,-0.3 1,-0.3 4,-0.2 0.545 88.8 67.2 -58.1 -5.5 98.6 23.9 101.4 333 353 A L G <> + 0 0 0 -3,-1.7 4,-2.3 1,-0.2 -1,-0.3 0.335 62.8 109.7 -98.8 5.0 96.3 26.5 103.1 334 354 A A T <4 S+ 0 0 77 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.913 83.8 40.4 -53.0 -47.8 93.1 24.7 102.4 335 355 A G T 4 S+ 0 0 62 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.858 109.7 59.3 -71.4 -36.1 92.6 23.8 106.1 336 356 A F T 4 0 0 5 -4,-0.2 -2,-0.2 133,-0.1 -1,-0.2 0.954 360.0 360.0 -52.6 -50.9 93.8 27.2 107.4 337 357 A Y < 0 0 92 -4,-2.3 0, 0.0 0, 0.0 0, 0.0 -0.276 360.0 360.0 -57.9 360.0 91.1 29.1 105.4 338 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 339 8 B Q 0 0 71 0, 0.0 22,-2.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 123.8 89.8 29.0 144.1 340 9 B R E -n 361 0D 90 20,-0.2 57,-2.3 54,-0.1 56,-1.7 -0.706 360.0-155.7 -91.4 134.0 90.1 32.2 146.1 341 10 B V E -no 362 397D 0 20,-2.7 22,-3.4 -2,-0.4 23,-0.8 -0.940 10.6-163.0-120.7 130.1 92.0 34.9 144.4 342 11 B L E -no 364 398D 3 55,-2.8 57,-2.9 -2,-0.5 2,-0.5 -0.927 11.1-148.4-106.5 134.2 93.9 37.8 145.9 343 12 B I E -no 365 399D 0 21,-2.3 23,-2.8 -2,-0.4 2,-0.6 -0.869 9.5-161.2-102.1 128.2 94.9 40.8 143.7 344 13 B V E +no 366 400D 2 55,-2.8 57,-2.8 -2,-0.5 23,-0.2 -0.937 62.1 28.4-110.7 112.2 98.1 42.5 144.8 345 14 B G - 0 0 8 21,-2.8 22,-0.1 -2,-0.6 -1,-0.1 0.364 51.8-162.6 107.3 118.1 98.6 46.0 143.4 346 15 B A S > S+ 0 0 5 2,-0.1 4,-0.6 3,-0.1 7,-0.1 0.785 83.9 63.6 -99.9 -36.8 95.7 48.5 142.5 347 16 B K T 4 S+ 0 0 127 1,-0.2 3,-0.3 2,-0.2 55,-0.1 0.960 127.5 11.4 -57.3 -53.0 97.6 51.0 140.3 348 17 B F T >4 S+ 0 0 103 53,-0.5 3,-0.6 1,-0.2 4,-0.2 0.555 118.8 74.4 -99.5 -6.8 98.5 48.4 137.6 349 18 B G T 3> + 0 0 0 1,-0.2 4,-2.2 52,-0.2 3,-0.3 0.369 62.7 97.7 -92.7 7.8 96.2 45.6 138.9 350 19 B E H 3X S+ 0 0 77 -4,-0.6 4,-3.3 -3,-0.3 -1,-0.2 0.890 80.7 57.2 -67.0 -33.4 92.9 47.2 137.7 351 20 B M H <> S+ 0 0 44 -3,-0.6 4,-0.7 1,-0.2 -1,-0.3 0.877 108.6 47.2 -59.3 -39.1 93.1 45.0 134.6 352 21 B Y H >4 S+ 0 0 4 -3,-0.3 3,-0.8 -4,-0.2 4,-0.3 0.920 112.2 47.4 -70.6 -43.8 93.2 41.9 136.9 353 22 B L H >< S+ 0 0 0 -4,-2.2 3,-2.4 1,-0.2 -2,-0.2 0.918 105.4 61.3 -60.8 -42.8 90.2 43.1 139.1 354 23 B N H >< S+ 0 0 16 -4,-3.3 3,-1.7 1,-0.3 -1,-0.2 0.748 89.0 72.5 -55.1 -24.8 88.3 43.9 135.9 355 24 B A T << S+ 0 0 22 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.728 92.1 57.3 -58.7 -24.7 88.6 40.1 135.1 356 25 B F T < 0 0 53 -3,-2.4 -1,-0.3 -4,-0.3 -2,-0.2 0.446 360.0 360.0 -94.0 2.5 86.0 39.5 137.8 357 26 B M < 0 0 128 -3,-1.7 -2,-0.1 -4,-0.2 -1,-0.1 0.998 360.0 360.0 -66.1 360.0 83.3 41.7 136.4 358 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 359 31 B G 0 0 76 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 38.8 85.2 28.7 139.0 360 32 B L - 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0 0 23 -5,-3.0 -1,-0.2 -6,-0.1 -18,-0.2 -0.916 67.8 -88.3-133.1 161.5 86.2 43.0 148.8 383 55 B P - 0 0 64 0, 0.0 -18,-1.9 0, 0.0 2,-0.5 -0.407 32.9-139.8 -68.9 149.4 88.5 43.8 151.7 384 56 B L E -p 365 0D 44 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.960 17.1-168.4-105.3 123.6 91.5 46.2 151.2 385 57 B Y E -p 366 0D 53 -20,-3.2 -18,-2.7 -2,-0.5 -21,-0.0 -0.894 12.4-168.7-106.8 142.7 94.7 45.2 152.9 386 58 B T S S+ 0 0 72 -2,-0.4 -17,-0.2 1,-0.3 -20,-0.1 0.449 76.3 26.8-111.2 0.6 97.6 47.7 153.1 387 59 B S S > S- 0 0 40 -19,-0.1 3,-1.8 1,-0.1 -1,-0.3 -0.967 80.5-120.2-159.1 142.7 100.4 45.3 154.3 388 60 B P G > S+ 0 0 28 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.749 106.1 65.7 -64.7 -24.6 100.7 41.5 153.7 389 61 B E G 3 S+ 0 0 141 1,-0.3 -4,-0.0 -3,-0.0 0, 0.0 0.684 86.9 73.2 -73.2 -14.4 100.7 40.5 157.4 390 62 B Q G < S+ 0 0 83 -3,-1.8 2,-0.7 2,-0.0 -1,-0.3 0.658 77.9 91.8 -64.0 -18.9 97.1 41.9 157.7 391 63 B I < + 0 0 8 -3,-1.6 3,-0.1 -4,-0.3 -25,-0.0 -0.738 51.2 174.0 -86.2 118.7 96.0 38.8 155.7 392 64 B T + 0 0 125 -2,-0.7 2,-0.4 1,-0.2 -1,-0.2 0.962 66.3 44.3 -89.3 -60.2 95.0 36.0 158.1 393 65 B G S S- 0 0 57 1,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.763 90.1-124.3 -88.5 134.0 93.6 33.3 155.9 394 66 B M - 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