==== 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 HYDROLASE 23-FEB-10 3LWD . COMPND 2 MOLECULE: 6-PHOSPHOGLUCONOLACTONASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHROMOHALOBACTER SALEXIGENS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 223 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10169.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 151 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 4.9 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 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 28.7 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+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 0 1 0 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 0 2 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 N > 0 0 145 0, 0.0 4,-2.7 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 142.4 31.3 11.8 58.7 2 4 A T H > + 0 0 120 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.847 360.0 54.6 -65.9 -31.2 30.3 12.6 62.3 3 5 A T H > S+ 0 0 54 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.950 108.3 46.1 -62.5 -47.9 28.8 15.6 60.5 4 6 A Q H > S+ 0 0 101 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.912 110.9 52.3 -64.6 -42.5 26.9 13.3 58.2 5 7 A E H X S+ 0 0 115 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.910 108.8 51.3 -57.3 -44.8 25.8 11.1 61.1 6 8 A G H X S+ 0 0 28 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.898 111.5 46.0 -61.6 -41.6 24.4 14.2 63.0 7 9 A R H X S+ 0 0 70 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.858 112.9 50.6 -68.9 -36.8 22.4 15.3 60.0 8 10 A Q H X S+ 0 0 77 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.940 112.2 46.0 -64.8 -48.6 21.1 11.8 59.4 9 11 A R H X S+ 0 0 141 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.913 111.9 51.5 -62.9 -44.9 20.0 11.4 63.0 10 12 A L H X S+ 0 0 31 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.914 109.6 50.7 -56.3 -44.9 18.4 14.9 63.0 11 13 A A H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.839 107.3 53.4 -64.1 -35.4 16.4 14.0 59.9 12 14 A E H X S+ 0 0 66 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.905 109.8 47.5 -66.5 -40.9 15.1 10.7 61.4 13 15 A R H X S+ 0 0 117 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.913 112.5 50.0 -67.1 -39.8 13.8 12.7 64.4 14 16 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.936 107.1 53.7 -63.6 -43.8 12.2 15.2 62.1 15 17 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.885 107.9 51.9 -57.6 -39.9 10.6 12.4 60.1 16 18 A D H X S+ 0 0 53 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.929 109.8 48.8 -58.9 -49.6 9.1 11.0 63.3 17 19 A T H X S+ 0 0 46 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.930 114.1 44.8 -58.6 -46.5 7.7 14.4 64.2 18 20 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.923 111.6 51.9 -68.7 -42.4 6.1 14.9 60.7 19 21 A A H X S+ 0 0 6 -4,-2.6 4,-2.5 -5,-0.2 -1,-0.2 0.926 112.3 46.6 -60.1 -42.6 4.7 11.4 60.5 20 22 A Q H X S+ 0 0 133 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.877 108.8 54.8 -67.5 -37.7 3.0 11.9 64.0 21 23 A A H X S+ 0 0 22 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.937 111.4 46.1 -59.1 -45.0 1.7 15.3 62.9 22 24 A L H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 -2,-0.2 0.919 112.0 49.8 -63.3 -46.2 0.1 13.6 59.9 23 25 A E H X S+ 0 0 69 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.885 108.2 53.7 -60.5 -39.4 -1.3 10.7 62.0 24 26 A A H < S+ 0 0 55 -4,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.912 112.9 43.7 -63.7 -40.4 -2.8 13.2 64.5 25 27 A D H >X S+ 0 0 29 -4,-1.9 4,-2.3 1,-0.2 3,-1.8 0.930 109.7 55.1 -68.8 -46.1 -4.6 15.0 61.6 26 28 A L H 3< S+ 0 0 10 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.733 100.0 61.6 -62.0 -21.0 -5.7 11.7 60.0 27 29 A A T 3< S+ 0 0 89 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.720 117.9 29.3 -73.3 -19.3 -7.4 10.7 63.3 28 30 A K T <4 S+ 0 0 138 -3,-1.8 2,-0.3 -4,-0.4 -2,-0.2 0.655 123.2 39.3-112.4 -25.7 -9.6 13.8 63.0 29 31 A R S < S- 0 0 80 -4,-2.3 -1,-0.1 1,-0.1 3,-0.1 -0.904 71.9-121.8-133.8 156.9 -10.0 14.3 59.1 30 32 A E S S+ 0 0 161 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.902 97.9 21.7 -60.9 -48.5 -10.4 12.3 55.9 31 33 A R - 0 0 74 -6,-0.1 2,-0.3 -3,-0.0 28,-0.2 -0.935 67.8-153.9-127.4 151.5 -7.2 13.7 54.3 32 34 A A E -a 59 0A 0 26,-2.3 28,-3.0 -2,-0.3 2,-0.4 -0.816 11.7-138.3-119.1 161.1 -4.1 15.3 55.5 33 35 A L E -a 60 0A 0 -2,-0.3 91,-2.6 89,-0.3 92,-1.2 -0.984 12.3-172.1-130.4 128.7 -1.7 17.8 53.8 34 36 A L E -ab 61 125A 0 26,-2.7 28,-2.3 -2,-0.4 2,-0.5 -0.978 5.6-164.7-117.4 126.7 2.1 17.9 53.9 35 37 A V E -ab 62 126A 0 90,-2.5 92,-2.6 -2,-0.4 2,-0.3 -0.965 16.4-178.2-112.5 122.7 4.0 20.9 52.3 36 38 A V E -a 63 0A 0 26,-2.6 28,-2.3 -2,-0.5 29,-0.4 -0.815 18.2-133.7-119.5 164.6 7.7 20.3 51.7 37 39 A S - 0 0 10 -2,-0.3 91,-0.1 26,-0.2 29,-0.1 -0.766 18.9-127.4-112.8 158.7 10.6 22.3 50.4 38 40 A G + 0 0 18 -2,-0.3 3,-0.1 27,-0.1 -1,-0.1 0.075 54.3 85.5 -89.0-162.3 13.4 21.3 47.9 39 41 A G S S- 0 0 39 1,-0.1 4,-0.2 2,-0.1 -2,-0.0 -0.283 87.4 -71.5 94.4-179.2 17.1 21.4 48.0 40 42 A S S > S+ 0 0 80 1,-0.2 3,-1.5 2,-0.1 -1,-0.1 0.806 115.3 73.0 -84.1 -30.9 19.6 18.9 49.3 41 43 A T T 3 S+ 0 0 30 1,-0.3 4,-0.4 -3,-0.1 -1,-0.2 0.869 93.6 53.6 -54.7 -43.0 19.0 19.3 53.1 42 44 A P T >> S+ 0 0 14 0, 0.0 4,-3.1 0, 0.0 3,-0.6 0.665 81.8 96.6 -66.6 -16.5 15.6 17.5 53.1 43 45 A K H <> S+ 0 0 99 -3,-1.5 4,-2.4 1,-0.3 5,-0.2 0.858 86.8 39.4 -47.6 -54.8 17.0 14.3 51.4 44 46 A P H 3> S+ 0 0 32 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.833 116.2 53.8 -68.2 -26.3 17.6 12.2 54.5 45 47 A F H <> S+ 0 0 0 -3,-0.6 4,-2.9 -4,-0.4 5,-0.3 0.958 109.9 47.3 -68.8 -47.1 14.3 13.5 56.0 46 48 A F H X S+ 0 0 1 -4,-3.1 4,-2.8 1,-0.2 -1,-0.2 0.921 112.7 49.3 -57.2 -46.0 12.4 12.5 52.8 47 49 A T H X S+ 0 0 86 -4,-2.4 4,-0.9 -5,-0.2 -1,-0.2 0.900 114.4 44.0 -64.7 -40.9 14.0 9.0 52.8 48 50 A S H < S+ 0 0 25 -4,-2.0 3,-0.5 -5,-0.2 4,-0.3 0.921 116.2 46.6 -69.0 -45.4 13.2 8.4 56.5 49 51 A L H >< S+ 0 0 0 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.913 104.6 62.0 -64.8 -38.6 9.7 9.7 56.2 50 52 A A H 3< S+ 0 0 3 -4,-2.8 40,-1.6 1,-0.3 -1,-0.2 0.795 100.0 55.1 -58.5 -32.8 9.0 7.7 53.0 51 53 A A T 3< S+ 0 0 72 -4,-0.9 -1,-0.3 -3,-0.5 2,-0.2 0.520 81.6 113.7 -81.7 -5.1 9.5 4.4 54.9 52 54 A K S < S- 0 0 56 -3,-2.0 2,-1.1 -4,-0.3 -3,-0.0 -0.474 71.9-125.0 -74.8 135.9 6.9 5.1 57.6 53 55 A A + 0 0 98 -2,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.685 58.8 141.2 -80.4 98.0 3.8 2.9 57.7 54 56 A L S S- 0 0 19 -2,-1.1 2,-2.6 -32,-0.0 3,-0.2 -0.894 70.7 -94.2-138.0 154.5 1.2 5.6 57.5 55 57 A P > + 0 0 48 0, 0.0 3,-2.0 0, 0.0 -2,-0.1 -0.433 56.5 166.5 -73.2 70.8 -2.1 5.9 55.6 56 58 A W G > + 0 0 5 -2,-2.6 3,-2.1 1,-0.3 38,-0.4 0.755 62.7 71.0 -60.9 -29.0 -0.3 7.6 52.8 57 59 A A G 3 S+ 0 0 66 1,-0.3 -1,-0.3 -3,-0.2 33,-0.0 0.754 99.6 50.6 -57.9 -22.6 -3.3 7.2 50.4 58 60 A R G < S+ 0 0 88 -3,-2.0 -26,-2.3 -27,-0.1 2,-0.5 0.266 95.0 93.6 -99.7 10.4 -5.0 9.8 52.5 59 61 A V E < -a 32 0A 0 -3,-2.1 35,-2.4 -28,-0.2 2,-0.5 -0.901 57.8-157.9-110.8 128.6 -2.1 12.3 52.4 60 62 A D E -ac 33 94A 11 -28,-3.0 -26,-2.7 -2,-0.5 2,-0.4 -0.889 13.1-163.0 -98.8 134.6 -1.8 15.1 49.8 61 63 A V E +ac 34 95A 0 33,-2.9 35,-2.6 -2,-0.5 2,-0.3 -0.958 16.7 158.4-119.1 133.4 1.8 16.3 49.3 62 64 A T E -ac 35 96A 0 -28,-2.3 -26,-2.6 -2,-0.4 2,-0.3 -0.849 33.8 -99.0-140.5-175.8 2.8 19.6 47.7 63 65 A L E -a 36 0A 0 33,-0.6 -26,-0.2 -2,-0.3 3,-0.1 -0.754 9.4-139.6-109.3 152.8 5.7 22.1 47.5 64 66 A A S S- 0 0 0 -28,-2.3 107,-2.5 -2,-0.3 74,-0.4 0.758 90.5 -15.5 -72.3 -31.7 6.4 25.4 49.3 65 67 A D E -F 170 0B 10 -29,-0.4 2,-0.3 105,-0.2 -1,-0.2 -0.968 64.7-157.0-164.3 170.1 7.8 26.7 45.9 66 68 A E E -F 169 0B 1 103,-2.3 103,-2.4 -2,-0.3 2,-0.4 -0.993 21.2-116.5-158.7 152.6 9.0 25.5 42.5 67 69 A R E -F 168 0B 56 -2,-0.3 2,-2.3 8,-0.3 101,-0.2 -0.754 38.1-113.3 -89.5 142.4 11.1 26.5 39.6 68 70 A W S S+ 0 0 37 99,-2.7 2,-0.3 -2,-0.4 99,-0.2 -0.449 79.0 109.7 -80.4 75.4 9.3 27.0 36.3 69 71 A V S S- 0 0 30 -2,-2.3 -2,-0.1 1,-0.1 97,-0.0 -0.904 75.8 -76.5-142.3 163.8 10.9 24.0 34.6 70 72 A T > - 0 0 84 -2,-0.3 3,-1.6 1,-0.1 9,-0.2 -0.165 44.6-108.6 -64.0 159.5 9.7 20.5 33.4 71 73 A A T 3 S+ 0 0 44 1,-0.3 -1,-0.1 7,-0.1 5,-0.0 0.648 120.2 48.9 -63.6 -18.1 9.1 17.7 36.0 72 74 A D T 3 S+ 0 0 117 7,-0.0 -1,-0.3 6,-0.0 2,-0.1 0.394 84.9 119.7-103.4 4.9 12.3 15.9 34.7 73 75 A D S X S- 0 0 56 -3,-1.6 3,-2.0 1,-0.1 6,-0.2 -0.377 72.4-125.0 -71.1 143.4 14.5 19.0 34.8 74 76 A A T 3 S+ 0 0 87 1,-0.3 -1,-0.1 -2,-0.1 6,-0.1 0.805 113.1 51.0 -55.8 -28.5 17.6 18.8 37.1 75 77 A D T 3 S+ 0 0 76 -5,-0.1 2,-0.5 4,-0.0 -8,-0.3 0.292 83.5 118.3 -96.1 10.2 16.3 22.0 38.8 76 78 A S <> - 0 0 5 -3,-2.0 4,-1.3 1,-0.2 -8,-0.1 -0.666 50.0-160.6 -81.9 127.1 12.8 20.7 39.4 77 79 A N H > S+ 0 0 9 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 0.871 94.6 59.4 -68.4 -37.7 11.7 20.5 43.1 78 80 A A H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.873 101.0 54.8 -56.7 -41.3 9.0 18.0 42.0 79 81 A R H > S+ 0 0 95 -6,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.934 107.5 49.2 -60.0 -47.4 11.7 15.7 40.6 80 82 A L H X S+ 0 0 27 -4,-1.3 4,-1.8 2,-0.2 5,-0.4 0.926 112.7 47.6 -57.8 -45.5 13.5 15.6 44.0 81 83 A V H X>S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 5,-1.9 0.927 112.7 48.4 -64.5 -45.1 10.3 14.8 45.9 82 84 A R H <5S+ 0 0 105 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.892 115.8 43.8 -60.7 -42.1 9.2 12.1 43.5 83 85 A E H <5S+ 0 0 116 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.765 129.4 22.7 -77.7 -22.6 12.6 10.4 43.6 84 86 A T H <5S+ 0 0 21 -4,-1.8 3,-0.2 -5,-0.2 -3,-0.2 0.798 130.1 29.0-115.6 -42.7 13.2 10.6 47.3 85 87 A L T <5S+ 0 0 0 -4,-2.3 2,-2.0 -5,-0.4 5,-0.2 0.882 107.9 64.3 -90.5 -44.3 9.9 11.0 49.2 86 88 A L S S- 0 0 66 -2,-2.0 3,-1.1 -3,-0.2 5,-0.1 -0.947 75.5 -5.7-135.4 155.0 8.9 5.8 47.4 88 90 A G G > S- 0 0 53 -2,-0.3 3,-2.1 1,-0.3 4,-0.3 -0.335 135.5 -3.6 60.9-138.7 7.9 2.7 49.3 89 91 A P G > S+ 0 0 59 0, 0.0 3,-1.7 0, 0.0 -1,-0.3 0.889 136.6 56.7 -49.7 -41.9 4.9 3.3 51.6 90 92 A A G X S+ 0 0 0 -40,-1.6 3,-1.9 -3,-1.1 -2,-0.2 0.581 82.3 84.4 -72.7 -8.9 4.8 7.0 50.6 91 93 A A G < S+ 0 0 49 -3,-2.1 -1,-0.3 1,-0.3 -5,-0.1 0.677 83.3 63.9 -61.8 -17.3 4.5 6.2 46.9 92 94 A E G < S+ 0 0 133 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.532 81.5 105.2 -84.5 -7.3 0.8 5.9 47.7 93 95 A A S < S- 0 0 13 -3,-1.9 2,-0.7 -4,-0.1 -33,-0.2 -0.341 76.5-119.9 -68.5 153.7 0.7 9.7 48.6 94 96 A C E -c 60 0A 56 -35,-2.4 -33,-2.9 -38,-0.4 2,-0.3 -0.891 28.1-155.3-100.4 112.3 -1.0 12.1 46.1 95 97 A F E -c 61 0A 25 -2,-0.7 -33,-0.2 -35,-0.2 -35,-0.0 -0.698 5.0-158.9 -91.2 141.4 1.5 14.7 44.9 96 98 A H E -c 62 0A 30 -35,-2.6 -33,-0.6 -2,-0.3 -2,-0.0 -0.924 12.0-150.3-123.9 103.8 0.4 18.1 43.6 97 99 A P - 0 0 36 0, 0.0 -31,-0.1 0, 0.0 18,-0.0 -0.141 13.4-136.6 -69.2 166.0 2.9 19.9 41.4 98 100 A L S S+ 0 0 0 -31,-0.1 2,-0.2 -33,-0.1 14,-0.1 0.115 75.2 82.8-109.0 19.0 3.1 23.7 41.2 99 101 A T - 0 0 30 13,-0.1 2,-0.3 12,-0.1 -31,-0.1 -0.716 51.2-167.4-118.9 167.9 3.5 23.8 37.4 100 102 A T - 0 0 26 2,-0.3 8,-0.1 -2,-0.2 -2,-0.0 -0.858 44.0 -98.2-136.2 177.1 1.3 23.7 34.2 101 103 A D S S+ 0 0 178 -2,-0.3 2,-0.2 7,-0.1 -31,-0.0 0.179 85.0 116.9 -87.2 18.1 2.2 23.3 30.5 102 104 A D S S- 0 0 66 1,-0.1 -2,-0.3 2,-0.1 6,-0.1 -0.631 71.9-129.6 -79.6 149.1 2.1 27.1 30.0 103 105 A D S S+ 0 0 148 -2,-0.2 -1,-0.1 4,-0.0 3,-0.0 0.652 89.9 45.6 -80.9 -7.9 5.5 28.5 29.0 104 106 A T S > S- 0 0 53 1,-0.1 4,-1.4 63,-0.0 3,-0.3 -0.950 75.2-133.6-129.6 149.8 5.4 31.2 31.6 105 107 A P H > S+ 0 0 6 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.842 106.9 64.4 -67.7 -29.5 4.4 31.1 35.3 106 108 A E H 4 S+ 0 0 102 1,-0.2 4,-0.4 2,-0.2 52,-0.1 0.884 105.6 44.7 -58.1 -40.4 2.3 34.2 34.8 107 109 A A H 4 S+ 0 0 55 -3,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.834 120.3 39.7 -73.1 -32.6 0.1 32.2 32.4 108 110 A G H >X S+ 0 0 0 -4,-1.4 4,-2.1 1,-0.1 3,-0.6 0.654 88.8 89.3 -90.9 -15.2 -0.1 29.1 34.8 109 111 A V H 3X S+ 0 0 26 -4,-2.1 4,-3.2 1,-0.3 5,-0.2 0.838 84.6 52.8 -62.7 -39.1 -0.4 30.7 38.2 110 112 A E H 3> S+ 0 0 160 -4,-0.4 4,-2.4 1,-0.2 -1,-0.3 0.888 111.5 47.8 -61.6 -39.4 -4.2 30.9 38.4 111 113 A T H <> S+ 0 0 65 -3,-0.6 4,-2.1 -4,-0.3 -1,-0.2 0.898 113.7 47.2 -67.2 -41.2 -4.5 27.2 37.5 112 114 A V H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.930 112.0 49.5 -65.4 -45.6 -1.9 26.4 40.1 113 115 A A H X S+ 0 0 11 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.911 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0.451 98.9 60.7 -79.9 -4.7 19.6 36.4 42.5 164 166 A V S < S- 0 0 23 -3,-1.7 -3,-0.3 1,-0.0 4,-0.1 -0.975 75.3-138.5-126.1 145.0 18.0 33.2 41.1 165 167 A P S S+ 0 0 120 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 0.461 78.6 43.7 -86.1 -2.6 18.4 32.0 37.5 166 168 A Q S S- 0 0 36 -5,-0.1 -5,-0.2 -97,-0.0 2,-0.1 -0.959 86.3 -94.7-139.3 162.3 14.8 30.9 36.8 167 169 A A - 0 0 22 -2,-0.3 -99,-2.7 -99,-0.2 2,-0.3 -0.378 46.2-154.7 -70.9 150.2 11.3 32.0 37.2 168 170 A R E -FG 67 159B 11 -9,-2.6 -9,-2.5 -101,-0.2 2,-0.4 -0.838 22.5-148.9-129.5 160.5 9.4 30.8 40.3 169 171 A I E -FG 66 158B 0 -103,-2.4 -103,-2.3 -2,-0.3 2,-0.4 -0.997 25.1-173.9-120.3 128.4 6.1 30.0 41.8 170 172 A T E -FG 65 157B 0 -13,-2.6 -13,-2.7 -2,-0.4 -105,-0.2 -0.968 29.1-120.1-119.5 143.4 5.8 30.4 45.6 171 173 A L E - G 0 156B 0 -107,-2.5 -33,-0.3 -2,-0.4 -15,-0.3 -0.536 49.0-104.2 -64.1 145.0 3.0 29.6 47.9 172 174 A S > - 0 0 0 -17,-1.8 4,-2.7 -18,-0.3 5,-0.2 -0.318 21.8-113.3 -69.0 162.1 2.1 33.0 49.5 173 175 A A H > S+ 0 0 12 -24,-2.4 4,-2.0 1,-0.2 -23,-0.1 0.912 119.2 54.4 -60.0 -42.9 3.1 33.8 53.1 174 176 A S H 4 S+ 0 0 63 -22,-0.5 4,-0.5 -25,-0.5 -1,-0.2 0.911 111.2 44.2 -57.7 -45.7 -0.6 33.7 54.1 175 177 A R H >4 S+ 0 0 44 -21,-0.4 3,-1.5 1,-0.2 -2,-0.2 0.945 112.1 51.0 -66.5 -48.2 -1.0 30.2 52.6 176 178 A L H 3< S+ 0 0 0 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.812 105.1 58.8 -59.4 -31.6 2.3 28.8 54.1 177 179 A A T 3< S+ 0 0 53 -4,-2.0 2,-2.1 -5,-0.2 -1,-0.3 0.656 82.2 91.0 -68.0 -20.4 1.2 30.1 57.5 178 180 A D < + 0 0 71 -3,-1.5 -55,-2.3 -4,-0.5 2,-0.3 -0.493 66.9 100.3 -84.3 75.3 -2.0 28.0 57.4 179 181 A A B S-h 123 0C 18 -2,-2.1 -55,-0.2 -57,-0.3 3,-0.1 -0.985 70.6-133.3-155.8 151.4 -0.5 24.9 59.1 180 182 A G S S+ 0 0 74 -57,-2.2 2,-0.3 -2,-0.3 -55,-0.1 0.616 97.1 32.5 -83.3 -16.1 -0.6 23.2 62.6 181 183 A L - 0 0 39 -58,-0.3 -55,-2.2 2,-0.0 2,-0.4 -0.978 64.0-170.3-143.7 128.4 3.2 22.6 62.5 182 184 A H E -d 126 0A 16 -2,-0.3 36,-2.6 -57,-0.2 2,-0.4 -0.979 7.9-173.2-116.4 135.7 6.0 24.6 61.0 183 185 A V E -de 127 218A 0 -57,-2.5 -55,-3.4 -2,-0.4 2,-0.6 -0.979 15.0-159.2-125.6 135.4 9.5 23.3 60.7 184 186 A L E -de 128 219A 0 34,-2.2 36,-2.8 -2,-0.4 2,-0.6 -0.983 15.9-167.7-109.0 117.7 12.7 25.1 59.6 185 187 A H E + e 0 220A 9 -57,-2.7 -55,-0.3 -2,-0.6 2,-0.3 -0.939 22.0 148.6-112.5 113.4 15.2 22.5 58.6 186 188 A I E - e 0 221A 0 34,-2.2 36,-0.9 -2,-0.6 2,-0.3 -0.958 23.4-164.8-142.9 150.7 18.7 23.9 58.0 187 189 A T E + e 0 222A 20 -2,-0.3 4,-0.3 34,-0.2 3,-0.1 -0.971 43.5 46.0-138.0 158.7 22.3 22.7 58.5 188 190 A G S > S- 0 0 14 34,-2.3 4,-1.3 -2,-0.3 3,-0.1 0.118 80.4 -87.0 94.5 157.1 25.8 24.2 58.6 189 191 A N H > S+ 0 0 111 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.823 118.5 58.6 -68.5 -36.5 27.3 27.2 60.3 190 192 A D H > S+ 0 0 107 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.922 108.0 47.2 -64.2 -40.2 26.5 29.9 57.8 191 193 A K H > S+ 0 0 58 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.839 108.2 55.2 -70.5 -32.7 22.8 29.1 58.1 192 194 A R H X S+ 0 0 161 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.945 110.2 48.1 -59.9 -41.9 23.1 29.2 62.0 193 195 A R H X S+ 0 0 145 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.893 112.9 46.2 -65.6 -45.0 24.6 32.7 61.6 194 196 A V H X S+ 0 0 10 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.912 111.0 52.3 -67.3 -41.2 21.9 33.9 59.2 195 197 A L H X S+ 0 0 20 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.915 106.8 54.8 -59.5 -40.8 19.1 32.5 61.4 196 198 A A H X S+ 0 0 56 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.928 110.5 44.7 -57.4 -48.1 20.7 34.3 64.4 197 199 A E H X S+ 0 0 114 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.913 112.8 51.6 -63.8 -41.1 20.4 37.6 62.5 198 200 A A H >< S+ 0 0 1 -4,-2.9 3,-1.4 1,-0.2 -2,-0.2 0.953 110.9 47.5 -57.9 -52.0 16.9 36.7 61.3 199 201 A L H 3< S+ 0 0 107 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.783 105.9 60.7 -59.0 -31.9 15.7 36.0 65.0 200 202 A A H 3< S+ 0 0 81 -4,-1.5 -1,-0.2 -5,-0.2 2,-0.2 0.599 109.6 38.0 -74.9 -14.0 17.4 39.3 66.2 201 203 A G << - 0 0 33 -3,-1.4 3,-0.0 -4,-0.6 0, 0.0 -0.704 60.8-144.9-129.9-178.0 15.2 41.5 64.0 202 204 A D + 0 0 146 -2,-0.2 2,-1.0 12,-0.0 -4,-0.1 0.467 56.8 118.1-131.4 -2.9 11.6 41.9 62.7 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213 215 A L H 3< S+ 0 0 31 -4,-1.0 -2,-0.2 1,-0.2 -3,-0.1 0.565 90.0 60.6 -79.0 -8.6 9.8 33.1 63.1 214 216 A S T 3< S+ 0 0 89 -4,-0.7 -1,-0.2 2,-0.1 -2,-0.1 0.289 103.5 58.3 -97.4 5.0 7.1 35.2 64.9 215 217 A Q S < S- 0 0 127 -3,-1.2 -3,-0.0 1,-0.1 -33,-0.0 -0.822 110.8 -64.2-124.6 167.0 4.7 32.2 65.0 216 218 A P + 0 0 107 0, 0.0 2,-0.3 0, 0.0 -34,-0.2 -0.294 68.2 161.7 -55.9 135.2 5.2 28.8 66.6 217 219 A I - 0 0 51 -4,-0.1 2,-0.6 -36,-0.1 -34,-0.2 -0.987 36.9-142.3-156.7 144.4 8.0 27.0 64.9 218 220 A A E -e 183 0A 32 -36,-2.6 -34,-2.2 -2,-0.3 2,-0.6 -0.966 19.1-157.3-109.1 116.0 10.4 24.1 65.4 219 221 A T E -e 184 0A 57 -2,-0.6 2,-0.6 -36,-0.2 -34,-0.2 -0.869 3.3-164.3 -95.4 121.6 13.9 24.7 64.0 220 222 A Y E +e 185 0A 46 -36,-2.8 -34,-2.2 -2,-0.6 2,-0.4 -0.942 21.1 167.5-106.1 109.7 15.9 21.5 63.3 221 223 A W E +e 186 0A 73 -2,-0.6 -34,-0.2 -36,-0.2 -36,-0.0 -0.946 13.0 173.3-124.6 147.7 19.6 22.3 62.9 222 224 A A E e 187 0A 5 -36,-0.9 -34,-2.3 -2,-0.4 -30,-0.1 -0.984 360.0 360.0-143.5 152.4 22.8 20.3 62.7 223 225 A P 0 0 82 0, 0.0 -216,-0.1 0, 0.0 -217,-0.0 -0.259 360.0 360.0 -53.6 360.0 26.4 21.1 62.0