==== 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 LIGASE 07-OCT-10 3P52 . COMPND 2 MOLECULE: NH(3)-DEPENDENT NAD(+) SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; . AUTHOR E.V.FILIPPOVA,Z.WAWRZAK,O.ONOPRIYENKO,T.SKARINA,A.EDWARDS, . 458 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 8.3 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 . 0 0.0 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 . 18 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 205 44.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.6 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 0 2 4 0 2 0 4 0 0 4 2 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 4 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 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 . 0 2 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 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 0 A A 0 0 112 0, 0.0 2,-0.2 0, 0.0 161,-0.0 0.000 360.0 360.0 360.0 140.5 -27.2 -78.9 -34.0 2 1 A X - 0 0 83 0, 0.0 2,-1.2 0, 0.0 0, 0.0 -0.745 360.0 -69.6-143.9-176.2 -25.9 -78.2 -30.4 3 2 A D > + 0 0 87 -2,-0.2 4,-2.5 1,-0.2 3,-0.2 -0.626 42.4 170.5 -93.5 89.4 -26.4 -79.0 -26.8 4 3 A W H > S+ 0 0 29 -2,-1.2 4,-3.5 1,-0.2 5,-0.2 0.856 76.1 58.3 -67.6 -37.9 -29.6 -77.3 -25.6 5 4 A Q H > S+ 0 0 132 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.912 113.0 40.6 -57.0 -43.9 -29.7 -78.9 -22.2 6 5 A K H > S+ 0 0 133 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.888 114.6 52.0 -73.6 -40.1 -26.3 -77.4 -21.4 7 6 A I H X S+ 0 0 43 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.936 109.3 50.8 -60.9 -44.6 -27.2 -74.1 -23.1 8 7 A T H X S+ 0 0 1 -4,-3.5 4,-2.4 1,-0.2 -2,-0.2 0.918 111.1 47.0 -57.8 -46.8 -30.4 -73.8 -21.0 9 8 A E H X S+ 0 0 119 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.896 109.8 54.2 -66.8 -37.1 -28.6 -74.5 -17.7 10 9 A K H X S+ 0 0 96 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.907 110.2 47.8 -60.4 -41.3 -25.9 -72.0 -18.7 11 10 A X H X S+ 0 0 6 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.891 109.9 50.3 -69.1 -43.7 -28.6 -69.4 -19.2 12 11 A C H X S+ 0 0 6 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.921 109.7 52.1 -60.8 -44.1 -30.4 -70.0 -16.0 13 12 A D H X S+ 0 0 78 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.938 110.1 49.3 -52.4 -51.1 -27.1 -69.8 -14.1 14 13 A F H X S+ 0 0 8 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.880 110.7 48.5 -59.0 -45.2 -26.4 -66.4 -15.8 15 14 A I H X S+ 0 0 0 -4,-2.3 4,-1.6 2,-0.2 3,-0.4 0.963 114.0 46.4 -60.9 -51.9 -29.9 -65.1 -14.9 16 15 A Q H X S+ 0 0 86 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.867 109.5 56.4 -56.5 -39.8 -29.6 -66.2 -11.2 17 16 A E H X S+ 0 0 103 -4,-2.7 4,-2.0 -5,-0.2 -1,-0.2 0.849 105.2 50.2 -63.1 -38.0 -26.1 -64.7 -11.1 18 17 A K H < S+ 0 0 47 -4,-1.7 6,-0.2 -3,-0.4 -1,-0.2 0.862 113.7 45.1 -71.2 -33.5 -27.2 -61.2 -12.2 19 18 A V H >< S+ 0 0 16 -4,-1.6 3,-0.9 2,-0.2 -2,-0.2 0.897 114.0 47.4 -78.8 -38.9 -30.0 -61.2 -9.5 20 19 A K H 3< S+ 0 0 86 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.930 112.4 49.8 -65.0 -42.7 -27.8 -62.5 -6.7 21 20 A N T 3< S+ 0 0 145 -4,-2.0 2,-0.3 -5,-0.2 -1,-0.2 0.346 108.3 73.5 -78.8 8.5 -25.0 -60.0 -7.5 22 21 A S S < S- 0 0 45 -3,-0.9 105,-0.0 2,-0.2 -3,-0.0 -0.806 84.4-125.3-120.7 162.0 -27.5 -57.3 -7.5 23 22 A Q S S+ 0 0 172 -2,-0.3 -4,-0.1 103,-0.0 -1,-0.1 0.603 85.0 103.1 -74.1 -12.4 -29.5 -55.3 -5.0 24 23 A S - 0 0 18 -6,-0.2 -2,-0.2 1,-0.1 102,-0.2 -0.347 64.8-149.7 -74.2 153.0 -32.5 -56.4 -7.0 25 24 A Q S S- 0 0 127 100,-2.7 2,-0.3 99,-0.3 101,-0.2 0.536 70.5 -32.8 -92.4 -14.8 -35.0 -59.2 -6.0 26 25 A G E -a 126 0A 0 99,-0.6 101,-2.4 95,-0.1 2,-0.3 -0.942 67.5 -78.6-179.9-166.6 -36.0 -60.2 -9.6 27 26 A V E -ab 127 52A 0 24,-2.1 26,-1.6 99,-0.3 2,-0.4 -0.880 17.0-156.9-127.0 159.9 -36.6 -59.3 -13.2 28 27 A V E -ab 128 53A 0 99,-2.6 101,-2.0 -2,-0.3 2,-0.3 -0.995 15.7-179.1-130.2 138.9 -39.1 -57.6 -15.5 29 28 A L E - b 0 54A 0 24,-2.0 26,-2.1 -2,-0.4 2,-0.3 -0.948 30.1-116.1-131.3 156.1 -39.5 -58.1 -19.2 30 29 A G E - b 0 55A 18 99,-0.3 2,-0.5 -2,-0.3 26,-0.2 -0.758 29.4-159.6 -83.4 140.6 -41.7 -56.8 -22.0 31 30 A L + 0 0 5 24,-2.3 26,-0.2 -2,-0.3 39,-0.1 -0.939 20.6 167.4-134.9 106.9 -43.8 -59.6 -23.6 32 31 A S - 0 0 79 -2,-0.5 38,-0.2 24,-0.1 -1,-0.1 0.579 61.4 -96.3-101.5 -13.3 -45.1 -58.9 -27.0 33 32 A G S S+ 0 0 5 1,-0.3 2,-0.1 36,-0.1 36,-0.1 0.410 83.4 127.5 102.7 3.4 -46.3 -62.4 -28.1 34 33 A G S > S- 0 0 26 1,-0.1 4,-2.1 145,-0.0 -1,-0.3 -0.483 71.1-111.1 -89.1 163.9 -43.1 -63.1 -30.1 35 34 A I H > S+ 0 0 10 141,-0.3 4,-2.4 2,-0.2 5,-0.2 0.908 113.6 52.1 -59.4 -43.6 -40.8 -66.2 -29.8 36 35 A D H > S+ 0 0 15 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.975 112.4 46.2 -55.2 -61.7 -37.8 -64.3 -28.3 37 36 A S H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.868 113.7 47.0 -40.0 -53.2 -39.9 -62.8 -25.5 38 37 A A H X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.879 111.1 53.4 -72.0 -33.0 -41.7 -66.0 -24.7 39 38 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.3 -2,-0.2 0.973 110.7 45.6 -61.8 -52.2 -38.4 -67.8 -24.6 40 39 A V H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.3 -2,-0.2 0.903 111.6 52.0 -64.1 -36.7 -36.9 -65.4 -22.2 41 40 A A H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.2 -1,-0.3 0.894 109.4 51.1 -66.7 -34.3 -40.0 -65.5 -20.0 42 41 A T H X S+ 0 0 21 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.967 111.6 46.0 -65.0 -48.3 -39.8 -69.3 -19.9 43 42 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.947 110.2 54.5 -62.6 -45.3 -36.1 -69.2 -18.9 44 43 A C H X S+ 0 0 0 -4,-2.8 4,-3.0 1,-0.2 5,-0.3 0.845 107.2 49.3 -55.6 -40.7 -36.7 -66.6 -16.3 45 44 A K H X S+ 0 0 31 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.889 111.9 49.1 -68.0 -38.8 -39.5 -68.6 -14.6 46 45 A R H < S+ 0 0 133 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.933 120.3 37.9 -61.8 -44.2 -37.2 -71.7 -14.5 47 46 A A H < S+ 0 0 12 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.841 132.6 20.0 -75.1 -37.1 -34.4 -69.6 -13.1 48 47 A L H >< S- 0 0 20 -4,-3.0 3,-1.7 1,-0.2 -3,-0.2 0.515 75.8-164.5-121.6 -6.2 -36.3 -67.3 -10.7 49 48 A K T 3< S+ 0 0 151 -4,-1.8 3,-0.3 -5,-0.3 -1,-0.2 -0.368 79.4 7.1 57.2-117.2 -39.7 -68.8 -9.9 50 49 A E T 3 S+ 0 0 175 1,-0.2 2,-1.1 -2,-0.2 -1,-0.3 0.665 112.0 83.6 -68.7 -18.7 -41.9 -66.1 -8.3 51 50 A N S < S+ 0 0 75 -3,-1.7 -24,-2.1 -7,-0.1 2,-0.4 -0.131 71.2 99.2 -84.5 42.4 -39.5 -63.2 -8.8 52 51 A V E -b 27 0A 5 -2,-1.1 28,-0.8 -3,-0.3 2,-0.3 -0.975 44.5-179.8-130.4 142.3 -40.5 -62.5 -12.4 53 52 A F E -bc 28 80A 19 -26,-1.6 -24,-2.0 -2,-0.4 2,-0.4 -0.999 8.0-159.2-143.0 138.6 -42.9 -59.9 -13.9 54 53 A A E -bc 29 81A 0 26,-2.6 28,-1.3 -2,-0.3 2,-0.5 -0.924 6.6-155.9-119.8 142.1 -44.0 -59.1 -17.4 55 54 A L E -bc 30 82A 0 -26,-2.1 -24,-2.3 -2,-0.4 2,-0.6 -0.979 8.3-160.1-105.6 132.9 -45.5 -56.0 -19.0 56 55 A L E + c 0 83A 2 26,-2.8 28,-3.2 -2,-0.5 -24,-0.1 -0.965 14.9 177.8-108.6 115.2 -47.6 -56.6 -22.1 57 56 A X + 0 0 9 -2,-0.6 28,-0.2 26,-0.2 56,-0.1 -0.562 5.4 168.7-125.0 69.7 -47.8 -53.4 -24.0 58 57 A P - 0 0 31 0, 0.0 28,-2.2 0, 0.0 29,-0.3 -0.447 37.0-133.1 -70.7 158.4 -49.7 -53.5 -27.3 59 58 A T S S+ 0 0 41 1,-0.3 28,-0.6 26,-0.2 2,-0.3 0.757 91.8 16.2 -77.0 -31.1 -50.5 -50.2 -28.9 60 59 A Q - 0 0 100 26,-0.1 2,-0.5 27,-0.1 -1,-0.3 -0.999 66.7-150.2-143.9 146.7 -54.0 -51.3 -29.5 61 60 A I + 0 0 65 -2,-0.3 24,-0.0 -3,-0.1 0, 0.0 -0.942 51.3 107.0-119.9 112.2 -56.2 -54.1 -28.1 62 61 A S S S- 0 0 68 -2,-0.5 -1,-0.1 0, 0.0 0, 0.0 0.413 94.2 -32.6-142.5 -63.4 -58.9 -55.6 -30.3 63 62 A N S S+ 0 0 132 0, 0.0 2,-0.5 0, 0.0 -2,-0.1 -0.061 73.5 153.6-166.7 49.2 -58.2 -59.1 -31.6 64 63 A K >> - 0 0 77 1,-0.1 4,-1.5 -4,-0.1 3,-1.2 -0.749 42.1-141.9 -90.4 125.9 -54.5 -59.6 -32.2 65 64 A A H 3> S+ 0 0 34 -2,-0.5 4,-3.2 1,-0.2 5,-0.3 0.848 98.3 70.6 -51.4 -33.8 -53.2 -63.2 -32.0 66 65 A N H 3> S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 100.2 44.0 -51.0 -45.5 -50.1 -61.7 -30.3 67 66 A L H <> S+ 0 0 39 -3,-1.2 4,-3.2 2,-0.2 5,-0.4 0.939 110.7 54.3 -67.5 -51.0 -52.0 -60.9 -27.2 68 67 A E H X S+ 0 0 101 -4,-1.5 4,-2.9 1,-0.2 5,-0.2 0.966 114.3 42.5 -41.8 -60.6 -53.8 -64.3 -27.2 69 68 A D H X S+ 0 0 10 -4,-3.2 4,-1.9 1,-0.2 -2,-0.2 0.880 113.6 50.9 -58.0 -44.8 -50.4 -66.0 -27.4 70 69 A A H X S+ 0 0 2 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.891 114.9 42.5 -58.8 -46.7 -48.8 -63.7 -24.8 71 70 A L H X S+ 0 0 48 -4,-3.2 4,-2.5 2,-0.2 5,-0.3 0.872 107.7 58.3 -71.3 -38.0 -51.6 -64.2 -22.3 72 71 A R H X S+ 0 0 96 -4,-2.9 4,-2.4 -5,-0.4 -1,-0.2 0.923 110.1 47.9 -60.5 -35.3 -51.8 -68.0 -22.9 73 72 A L H X S+ 0 0 12 -4,-1.9 4,-3.2 -5,-0.2 5,-0.3 0.952 107.6 52.2 -64.1 -55.1 -48.1 -68.0 -21.9 74 73 A C H X>S+ 0 0 1 -4,-2.0 5,-2.2 1,-0.2 4,-0.8 0.906 113.8 44.8 -52.4 -45.4 -48.5 -65.9 -18.8 75 74 A A H ><5S+ 0 0 71 -4,-2.5 3,-0.8 1,-0.2 -1,-0.2 0.949 113.4 50.4 -66.1 -46.1 -51.3 -68.2 -17.5 76 75 A D H 3<5S+ 0 0 128 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.907 117.3 38.0 -58.6 -44.6 -49.4 -71.3 -18.4 77 76 A L H 3<5S- 0 0 36 -4,-3.2 -1,-0.2 -5,-0.1 -2,-0.2 0.508 105.9-123.0 -82.4 -6.3 -46.1 -70.2 -16.6 78 77 A N T <<5 + 0 0 128 -4,-0.8 2,-0.4 -3,-0.8 -3,-0.2 0.920 53.6 166.8 55.8 46.5 -48.0 -68.6 -13.7 79 78 A L < - 0 0 5 -5,-2.2 2,-0.3 -6,-0.2 -1,-0.2 -0.755 36.2-126.5 -92.6 134.8 -46.1 -65.4 -14.6 80 79 A E E +c 53 0A 132 -28,-0.8 -26,-2.6 -2,-0.4 2,-0.3 -0.651 46.2 150.2 -83.9 139.1 -47.3 -62.2 -13.0 81 80 A Y E -c 54 0A 95 -2,-0.3 2,-0.3 -28,-0.2 -26,-0.2 -0.897 36.4-139.8-155.6 177.2 -48.0 -59.5 -15.5 82 81 A K E -c 55 0A 68 -28,-1.3 -26,-2.8 -2,-0.3 2,-0.5 -0.961 16.4-136.6-153.0 135.4 -50.0 -56.4 -16.5 83 82 A I E -c 56 0A 56 -2,-0.3 2,-0.4 -28,-0.2 -26,-0.2 -0.798 23.7-178.7 -89.1 129.7 -51.4 -55.4 -19.8 84 83 A I - 0 0 2 -28,-3.2 2,-0.5 -2,-0.5 -2,-0.0 -0.948 16.7-150.7-133.3 117.8 -50.8 -51.8 -20.6 85 84 A E - 0 0 87 -2,-0.4 3,-0.4 -28,-0.2 -26,-0.2 -0.766 9.9-165.3 -90.7 124.5 -52.2 -50.4 -23.8 86 85 A I > + 0 0 0 -28,-2.2 4,-2.6 -2,-0.5 3,-0.3 0.333 55.5 106.3-102.0 9.9 -50.0 -47.6 -24.9 87 86 A Q H > S+ 0 0 62 -28,-0.6 4,-3.1 -29,-0.3 5,-0.2 0.875 81.7 54.6 -55.7 -38.1 -52.0 -45.8 -27.6 88 87 A S H > S+ 0 0 75 -3,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.911 109.5 42.9 -61.8 -45.3 -52.6 -43.0 -25.2 89 88 A I H >> S+ 0 0 1 -3,-0.3 4,-1.6 2,-0.2 3,-0.8 0.973 115.3 53.1 -63.9 -48.2 -49.1 -42.2 -24.4 90 89 A L H 3X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.3 -2,-0.2 0.874 105.2 52.6 -56.0 -43.8 -48.3 -42.6 -28.0 91 90 A D H 3X S+ 0 0 86 -4,-3.1 4,-2.2 1,-0.2 -1,-0.3 0.887 105.8 55.9 -57.2 -36.7 -50.9 -40.1 -29.1 92 91 A A H << S+ 0 0 17 -4,-1.5 4,-0.4 -3,-0.8 -2,-0.2 0.889 110.1 44.0 -70.4 -34.4 -49.4 -37.6 -26.7 93 92 A F H >X S+ 0 0 1 -4,-1.6 3,-1.4 2,-0.2 4,-0.7 0.889 110.2 55.4 -69.8 -42.5 -45.9 -37.9 -28.3 94 93 A I H >< S+ 0 0 68 -4,-2.2 3,-1.4 1,-0.3 -2,-0.2 0.909 100.6 58.2 -62.2 -40.1 -47.3 -37.8 -31.8 95 94 A K T 3< S+ 0 0 166 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.713 109.6 46.7 -59.5 -20.3 -49.1 -34.5 -31.1 96 95 A Q T <4 S+ 0 0 39 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.505 98.5 93.1-101.6 -3.1 -45.6 -33.1 -30.2 97 96 A S << - 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0 0 11 -2,-0.5 4,-2.6 -25,-0.2 3,-0.5 -0.331 29.4-104.3 -69.5 162.4 -29.1 -66.3 -34.0 160 159 A K H > S+ 0 0 58 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.935 124.6 54.2 -52.6 -45.0 -32.8 -66.2 -34.8 161 160 A S H > S+ 0 0 7 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.805 108.4 48.7 -61.1 -35.7 -32.4 -69.8 -36.2 162 161 A E H > S+ 0 0 13 -3,-0.5 4,-2.8 2,-0.2 -1,-0.3 0.887 105.7 58.1 -71.9 -39.1 -30.9 -70.9 -32.9 163 162 A I H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.938 106.1 49.8 -52.8 -50.1 -33.8 -69.2 -31.0 164 163 A Y H X S+ 0 0 73 -4,-2.2 4,-2.4 1,-0.2 5,-0.2 0.962 112.5 46.2 -55.4 -51.2 -36.3 -71.4 -32.9 165 164 A A H X S+ 0 0 9 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.865 113.7 48.1 -63.8 -36.1 -34.4 -74.5 -32.2 166 165 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.918 110.0 52.3 -69.2 -43.5 -33.9 -73.7 -28.6 167 166 A A H <>S+ 0 0 0 -4,-3.0 5,-2.1 -5,-0.2 -2,-0.2 0.875 109.3 50.1 -57.8 -40.8 -37.6 -72.8 -28.2 168 167 A K H ><5S+ 0 0 134 -4,-2.4 3,-1.5 1,-0.2 -1,-0.2 0.893 107.6 54.2 -66.4 -39.7 -38.5 -76.2 -29.8 169 168 A Y H 3<5S+ 0 0 92 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.885 110.4 46.7 -58.6 -40.2 -36.1 -77.9 -27.3 170 169 A L T 3<5S- 0 0 31 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.249 112.6-119.0 -89.2 13.1 -38.0 -76.2 -24.4 171 170 A N T < 5 - 0 0 146 -3,-1.5 -3,-0.2 1,-0.1 3,-0.1 0.741 42.6-178.3 55.1 30.0 -41.5 -77.1 -25.8 172 171 A L < - 0 0 16 -5,-2.1 5,-0.2 1,-0.1 -1,-0.1 -0.230 46.7 -77.5 -50.6 143.9 -42.7 -73.5 -26.2 173 172 A H >> - 0 0 72 1,-0.1 3,-1.4 -104,-0.1 4,-0.7 -0.108 45.0-117.4 -48.6 147.4 -46.3 -73.4 -27.5 174 173 A E H 3> S+ 0 0 139 1,-0.3 4,-3.3 2,-0.2 3,-0.4 0.760 107.3 71.6 -65.0 -26.5 -46.4 -74.1 -31.2 175 174 A N H 3> S+ 0 0 30 1,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.818 96.3 54.5 -60.0 -29.3 -47.7 -70.7 -32.2 176 175 A F H <4 S+ 0 0 6 -3,-1.4 -141,-0.3 2,-0.2 -1,-0.3 0.906 114.0 39.4 -65.8 -41.2 -44.4 -69.3 -31.3 177 176 A I H < S+ 0 0 39 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.1 0.904 112.9 55.0 -76.8 -48.2 -42.6 -71.7 -33.7 178 177 A K H < 0 0 134 -4,-3.3 -3,-0.2 0, 0.0 -2,-0.2 0.968 360.0 360.0 -45.5 -68.0 -45.1 -71.6 -36.4 179 178 A K < 0 0 155 -4,-1.5 -3,-0.1 -5,-0.2 -145,-0.0 0.521 360.0 360.0 -90.8 360.0 -45.0 -67.7 -36.8 180 ! 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 0.0 181 196 A F 0 0 88 0, 0.0 2,-0.3 0, 0.0 -19,-0.1 0.000 360.0 360.0 360.0 174.3 -32.4 -77.6 -37.0 182 197 A S - 0 0 97 -21,-0.2 2,-0.3 -181,-0.0 -17,-0.1 -0.984 360.0-123.2-132.9 145.7 -31.3 -75.4 -40.0 183 198 A Y - 0 0 53 -2,-0.3 2,-0.0 1,-0.1 -23,-0.0 -0.653 28.6-122.7 -80.0 137.3 -29.9 -71.8 -40.3 184 199 A T > - 0 0 73 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.304 31.7-103.3 -68.1 167.8 -31.8 -69.4 -42.6 185 200 A K H > S+ 0 0 148 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.904 122.8 49.9 -61.7 -42.9 -29.8 -67.8 -45.5 186 201 A I H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.939 111.2 47.4 -58.0 -52.3 -29.5 -64.5 -43.5 187 202 A D H > S+ 0 0 4 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.853 110.8 52.3 -62.1 -34.0 -28.3 -66.2 -40.4 188 203 A E H X S+ 0 0 46 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.915 110.7 46.3 -72.9 -39.4 -25.7 -68.3 -42.3 189 204 A G H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.890 113.7 50.0 -63.7 -42.9 -24.3 -65.2 -44.0 190 205 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.915 113.5 45.4 -59.8 -46.5 -24.2 -63.4 -40.6 191 206 A K H X S+ 0 0 66 -4,-2.7 4,-2.3 2,-0.2 6,-0.2 0.919 111.6 52.0 -67.5 -44.4 -22.5 -66.3 -39.0 192 207 A A H <>S+ 0 0 2 -4,-2.9 5,-1.9 1,-0.2 -2,-0.2 0.909 112.6 45.8 -56.3 -43.3 -20.0 -66.7 -41.9 193 208 A L H ><5S+ 0 0 33 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.922 112.9 49.5 -66.5 -45.2 -19.0 -63.0 -41.7 194 209 A E H 3<5S+ 0 0 89 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.841 117.6 39.0 -64.5 -37.9 -18.7 -63.0 -37.9 195 210 A T T 3<5S- 0 0 86 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.149 106.1-123.5-101.6 18.0 -16.5 -66.1 -37.8 196 211 A N T < 5 + 0 0 127 -3,-1.1 2,-2.2 1,-0.2 -3,-0.2 0.804 42.8 172.6 39.2 43.2 -14.5 -65.2 -40.9 197 212 A D >>< + 0 0 62 -5,-1.9 4,-2.3 -6,-0.2 3,-1.5 -0.479 3.9 175.5 -73.2 67.0 -15.4 -68.5 -42.5 198 213 A E H 3> S+ 0 0 132 -2,-2.2 4,-1.0 1,-0.3 -1,-0.2 0.696 74.6 63.7 -49.6 -19.2 -13.8 -67.4 -45.9 199 214 A K H 3> S+ 0 0 171 2,-0.2 4,-0.5 1,-0.1 -1,-0.3 0.877 107.4 34.7 -75.7 -45.0 -14.6 -71.0 -46.9 200 215 A L H X> S+ 0 0 54 -3,-1.5 4,-1.0 1,-0.2 3,-0.7 0.832 107.3 71.7 -79.4 -35.8 -18.4 -70.7 -46.7 201 216 A L H >< S+ 0 0 42 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.836 94.9 50.8 -45.5 -46.3 -18.4 -67.1 -47.8 202 217 A R H 3< S+ 0 0 190 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.835 105.4 59.7 -65.6 -32.3 -17.4 -68.0 -51.4 203 218 A T H << S+ 0 0 104 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.818 96.9 83.9 -55.2 -35.0 -20.4 -70.5 -51.4 204 219 A L S << S- 0 0 22 -4,-1.0 3,-0.0 -3,-0.7 -3,-0.0 -0.184 91.1 -90.1 -90.3 167.9 -22.8 -67.7 -50.7 205 220 A D > - 0 0 95 1,-0.1 4,-2.1 2,-0.0 3,-0.3 -0.562 29.5-147.9 -76.8 122.5 -24.7 -65.1 -52.7 206 221 A P H > S+ 0 0 96 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.861 95.6 55.2 -58.9 -41.8 -22.6 -61.9 -53.2 207 222 A S H > S+ 0 0 84 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.883 109.2 49.2 -58.3 -41.2 -25.7 -59.6 -53.3 208 223 A L H >> S+ 0 0 42 -3,-0.3 4,-2.3 2,-0.2 3,-0.6 0.966 111.5 47.1 -59.7 -57.8 -26.8 -61.0 -49.9 209 224 A I H 3X S+ 0 0 22 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.862 107.0 58.7 -53.4 -40.4 -23.4 -60.6 -48.3 210 225 A A H 3X S+ 0 0 61 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.883 111.5 41.6 -60.9 -37.1 -23.2 -57.0 -49.7 211 226 A X H < S+ 0 0 157 -4,-2.1 3,-1.3 -5,-0.2 4,-0.2 0.974 111.9 42.4 -63.3 -56.8 -21.7 -51.3 -40.9 218 233 A K H 3< S+ 0 0 81 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.675 120.1 43.6 -70.4 -16.8 -24.3 -48.5 -40.8 219 234 A N T >< S+ 0 0 11 -4,-1.7 3,-0.8 -81,-0.2 4,-0.3 0.041 77.0 105.6-117.1 25.6 -25.8 -49.7 -37.5 220 235 A A G X + 0 0 48 -3,-1.3 3,-1.3 1,-0.2 4,-0.2 0.786 67.3 72.3 -74.3 -27.2 -22.7 -50.5 -35.5 221 236 A F G > S+ 0 0 113 1,-0.3 3,-0.9 -4,-0.2 -1,-0.2 0.663 84.1 69.6 -62.1 -18.2 -23.1 -47.4 -33.3 222 237 A K G < S+ 0 0 46 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.838 97.2 50.3 -71.1 -32.9 -26.1 -49.0 -31.6 223 238 A G G < S+ 0 0 49 -3,-1.3 2,-0.3 -4,-0.3 -1,-0.2 0.374 103.9 80.0 -83.2 4.9 -23.8 -51.5 -29.9 224 239 A K S < S- 0 0 148 -3,-0.9 3,-0.1 -4,-0.2 0, 0.0 -0.858 77.2-119.5-119.1 147.1 -21.5 -48.7 -28.6 225 240 A X - 0 0 82 -2,-0.3 2,-0.1 1,-0.1 154,-0.1 -0.278 51.8 -78.8 -66.5 162.0 -21.6 -46.2 -25.7 226 241 A P - 0 0 23 0, 0.0 2,-0.7 0, 0.0 156,-0.3 -0.439 50.1-116.1 -61.5 139.3 -21.6 -42.4 -26.5 227 242 A E E -f 382 0C 111 154,-1.3 156,-2.3 -2,-0.1 2,-0.4 -0.731 28.3-159.0 -81.7 115.9 -18.1 -41.2 -27.4 228 243 A I E -f 383 0C 58 -2,-0.7 2,-0.2 154,-0.2 -3,-0.0 -0.796 19.3-121.4 -91.9 129.9 -16.9 -38.7 -24.8 229 244 A L 0 0 21 154,-1.9 158,-0.1 -2,-0.4 12,-0.0 -0.487 360.0 360.0 -66.2 141.6 -14.1 -36.4 -25.9 230 245 A E 0 0 163 -2,-0.2 -1,-0.1 156,-0.1 157,-0.0 0.751 360.0 360.0-109.8 360.0 -10.8 -36.5 -23.8 231 !* 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 0.0 232 1 B X 0 0 131 0, 0.0 2,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.6 -5.6 -24.4 -18.5 233 2 B D > + 0 0 91 1,-0.2 4,-2.4 2,-0.1 3,-0.3 -0.578 360.0 172.2 -92.2 88.0 -5.8 -23.5 -22.1 234 3 B W H > S+ 0 0 35 -2,-1.2 4,-3.4 1,-0.2 5,-0.2 0.833 77.3 57.8 -64.9 -38.9 -9.4 -22.7 -23.1 235 4 B Q H > S+ 0 0 131 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.910 112.9 41.5 -56.9 -43.3 -8.6 -21.5 -26.6 236 5 B K H > S+ 0 0 133 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.888 114.6 51.3 -74.7 -38.9 -7.0 -24.8 -27.4 237 6 B I H X S+ 0 0 41 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.912 109.7 51.1 -61.6 -43.4 -9.7 -26.8 -25.6 238 7 B T H X S+ 0 0 2 -4,-3.4 4,-2.2 1,-0.2 3,-0.3 0.954 110.9 46.6 -57.7 -53.4 -12.4 -24.9 -27.6 239 8 B E H X S+ 0 0 115 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.851 109.6 55.0 -63.3 -33.7 -10.8 -25.6 -30.9 240 9 B K H X S+ 0 0 104 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.901 109.4 47.8 -64.1 -39.2 -10.3 -29.2 -30.0 241 10 B X H X S+ 0 0 2 -4,-2.0 4,-2.5 -3,-0.3 -2,-0.2 0.882 109.3 51.3 -71.8 -39.9 -14.0 -29.6 -29.2 242 11 B C H X S+ 0 0 4 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.912 109.7 50.7 -63.0 -43.5 -15.1 -27.9 -32.4 243 12 B D H X S+ 0 0 76 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.952 110.6 50.6 -54.2 -51.7 -12.9 -30.2 -34.4 244 13 B F H X S+ 0 0 9 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.904 111.0 46.9 -52.8 -50.7 -14.5 -33.2 -32.6 245 14 B I H >X S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.2 3,-0.5 0.933 114.4 47.1 -60.6 -47.7 -18.0 -32.0 -33.3 246 15 B Q H 3X S+ 0 0 88 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.867 108.8 56.6 -59.7 -39.7 -17.2 -31.4 -37.0 247 16 B E H 3X S+ 0 0 107 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.769 104.9 51.2 -63.5 -31.2 -15.5 -34.8 -37.1 248 17 B K H << S+ 0 0 54 -4,-1.4 -1,-0.2 -3,-0.5 6,-0.2 0.835 113.6 43.1 -77.3 -31.2 -18.7 -36.6 -35.9 249 18 B V H >< S+ 0 0 16 -4,-1.3 3,-0.9 2,-0.2 -2,-0.2 0.875 114.3 48.9 -82.8 -39.6 -20.9 -35.0 -38.5 250 19 B K H 3< S+ 0 0 173 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.933 111.9 49.8 -62.4 -44.5 -18.5 -35.4 -41.4 251 20 B N T 3< S+ 0 0 130 -4,-1.5 2,-0.3 -5,-0.2 -1,-0.2 0.346 108.3 74.1 -80.6 9.6 -17.9 -39.1 -40.6 252 21 B S S < S- 0 0 48 -3,-0.9 105,-0.0 2,-0.3 -3,-0.0 -0.806 84.8-124.8-119.9 162.3 -21.6 -39.6 -40.4 253 22 B Q S S+ 0 0 151 -2,-0.3 -1,-0.1 -35,-0.1 -4,-0.1 0.697 86.5 103.6 -69.7 -19.3 -24.6 -39.8 -42.8 254 23 B S - 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0 0 94 1,-0.1 4,-2.0 2,-0.0 3,-0.2 -0.581 29.6-146.9 -76.0 124.7 -12.1 -34.8 4.4 437 221 B P H > S+ 0 0 97 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.871 96.1 56.0 -63.4 -39.0 -12.6 -38.6 4.8 438 222 B S H > S+ 0 0 81 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.904 108.5 49.7 -59.1 -40.7 -16.4 -38.4 5.1 439 223 B L H > S+ 0 0 42 1,-0.2 4,-2.6 2,-0.2 3,-0.2 0.952 111.8 46.5 -61.1 -51.9 -16.5 -36.6 1.8 440 224 B I H X S+ 0 0 24 -4,-2.0 4,-3.0 1,-0.2 5,-0.2 0.868 107.4 57.6 -58.9 -40.8 -14.3 -39.2 0.1 441 225 B A H X S+ 0 0 61 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.903 111.7 43.4 -59.6 -37.6 -16.3 -42.0 1.6 442 226 B X H X S+ 0 0 128 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.892 110.4 52.2 -75.9 -41.5 -19.4 -40.6 -0.1 443 227 B L H X S+ 0 0 6 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.943 114.4 45.7 -57.9 -45.1 -17.7 -39.8 -3.4 444 228 B K H X S+ 0 0 113 -4,-3.0 4,-2.1 1,-0.2 -2,-0.2 0.935 109.5 54.5 -63.3 -46.2 -16.6 -43.4 -3.4 445 229 B N H X S+ 0 0 97 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.871 111.0 46.7 -55.1 -39.8 -20.0 -44.7 -2.3 446 230 B R H X S+ 0 0 78 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.979 112.1 45.0 -67.0 -58.1 -21.7 -42.8 -5.3 447 231 B X H < S+ 0 0 40 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.854 112.8 54.0 -59.1 -36.6 -19.4 -43.8 -8.1 448 232 B Q H >< S+ 0 0 153 -4,-2.1 3,-0.9 -5,-0.2 -1,-0.2 0.922 110.6 43.2 -62.3 -48.3 -19.4 -47.4 -7.0 449 233 B K H 3< S+ 0 0 103 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.653 119.6 43.0 -79.2 -12.9 -23.2 -47.9 -6.9 450 234 B N T >< S+ 0 0 9 -4,-1.4 3,-0.8 -82,-0.2 4,-0.3 0.009 75.9 107.3-120.3 26.0 -23.7 -46.1 -10.2 451 235 B A G X + 0 0 42 -3,-0.9 3,-1.2 1,-0.2 -1,-0.1 0.775 67.8 72.4 -74.3 -24.9 -20.9 -47.5 -12.4 452 236 B F G > S+ 0 0 119 1,-0.3 3,-0.8 -4,-0.2 -1,-0.2 0.628 84.1 68.4 -65.1 -17.2 -23.4 -49.6 -14.4 453 237 B K G < S+ 0 0 44 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.810 97.8 50.8 -72.2 -32.0 -24.7 -46.4 -16.1 454 238 B G G < S+ 0 0 53 -3,-1.2 2,-0.3 -4,-0.3 -1,-0.2 0.322 104.2 79.9 -84.3 7.7 -21.4 -46.0 -18.0 455 239 B K S < S- 0 0 137 -3,-0.8 3,-0.1 -4,-0.1 -3,-0.0 -0.872 76.6-120.8-121.0 146.6 -21.6 -49.7 -19.2 456 240 B X - 0 0 87 -2,-0.3 2,-0.1 1,-0.1 -2,-0.1 -0.338 51.0 -78.4 -70.8 161.9 -23.5 -51.6 -21.9 457 241 B P - 0 0 24 0, 0.0 2,-0.7 0, 0.0 -305,-0.2 -0.406 49.3-116.6 -60.8 139.5 -25.8 -54.4 -21.1 458 242 B E E -e 152 0B 114 -307,-1.4 -305,-1.5 -3,-0.1 2,-0.5 -0.725 28.5-159.9 -82.9 116.9 -24.0 -57.6 -20.3 459 243 B I E -e 153 0B 58 -2,-0.7 2,-0.1 -307,-0.2 -3,-0.0 -0.844 19.6-120.2 -95.7 129.6 -24.8 -60.4 -22.8 460 244 B L 0 0 24 -307,-1.3 -303,-0.2 -2,-0.5 -449,-0.1 -0.436 360.0 360.0 -67.7 141.0 -24.1 -64.0 -21.8 461 245 B E 0 0 161 -2,-0.1 -1,-0.1 -305,-0.1 -304,-0.0 0.732 360.0 360.0-111.0 360.0 -21.6 -66.0 -24.0