==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-JUL-01 1H7B . COMPND 2 MOLECULE: ANAEROBIC RIBONUCLEOTIDE-TRIPHOSPHATE REDUCTASE . SOURCE 2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE T4; . AUTHOR K.-M.LARSSON,J.ANDERSSON,B.-M.SJOEBERG,P.NORDLUND,D.T.LOGAN . 534 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22480.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 388 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 32 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 202 37.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 2 0 4 0 0 0 0 1 2 0 2 1 1 1 0 0 0 0 0 1 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 1 3 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 PARALLEL BRIDGES PER LADDER . 7 2 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 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 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 26 A D 0 0 106 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-153.0 41.2 76.8 60.8 2 27 A S + 0 0 77 5,-0.0 9,-0.1 6,-0.0 0, 0.0 0.480 360.0 63.5-142.5 -22.5 37.9 78.5 59.9 3 28 A R S S+ 0 0 199 4,-0.1 2,-0.1 5,-0.0 0, 0.0 0.606 86.2 105.0 -81.1 -13.0 38.0 79.1 56.2 4 29 A V S > S- 0 0 58 1,-0.1 4,-2.3 161,-0.1 3,-0.3 -0.398 79.5-122.9 -73.5 137.2 38.0 75.3 55.9 5 30 A F H > S+ 0 0 174 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.885 106.9 48.6 -47.6 -56.2 34.8 73.4 54.9 6 31 A P H > S+ 0 0 57 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.889 114.0 48.4 -56.5 -38.6 34.3 71.1 57.8 7 32 A T H > S+ 0 0 11 -3,-0.3 4,-2.4 2,-0.2 -2,-0.2 0.912 111.5 50.0 -65.5 -44.4 34.8 74.0 60.2 8 33 A Q H X S+ 0 0 95 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.901 110.1 48.9 -60.2 -46.8 32.3 76.2 58.3 9 34 A R H X S+ 0 0 180 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.899 112.2 50.8 -61.4 -39.4 29.7 73.4 58.2 10 35 A D H X S+ 0 0 31 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.899 105.8 53.6 -63.6 -45.3 30.2 73.1 62.0 11 36 A L H X S+ 0 0 94 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.867 107.4 53.5 -57.8 -37.7 29.8 76.8 62.6 12 37 A M H X S+ 0 0 119 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.942 109.9 45.4 -63.5 -46.7 26.5 76.6 60.7 13 38 A A H X S+ 0 0 50 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.847 111.1 55.3 -63.5 -36.2 25.3 73.8 63.0 14 39 A G H X S+ 0 0 5 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.924 108.1 48.6 -61.3 -44.4 26.6 75.8 66.0 15 40 A I H X S+ 0 0 92 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.907 110.5 48.9 -61.8 -49.7 24.5 78.8 64.9 16 41 A V H X S+ 0 0 82 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.922 113.6 49.2 -58.3 -40.9 21.3 76.8 64.5 17 42 A S H X S+ 0 0 13 -4,-2.1 4,-2.2 27,-0.3 -2,-0.2 0.815 106.9 52.3 -69.9 -34.6 22.0 75.3 67.9 18 43 A K H X S+ 0 0 77 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.879 112.9 47.8 -70.0 -33.1 22.6 78.6 69.7 19 44 A H H X S+ 0 0 117 -4,-2.0 4,-0.5 2,-0.2 3,-0.5 0.904 110.7 49.4 -72.0 -40.7 19.3 79.7 68.3 20 45 A I H >< S+ 0 0 56 -4,-2.3 3,-1.5 1,-0.3 4,-0.3 0.882 106.5 57.2 -64.5 -37.2 17.5 76.5 69.3 21 46 A A H >X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.3 3,-1.2 0.788 96.4 64.2 -62.0 -29.3 18.9 76.9 72.8 22 47 A K H 3< S+ 0 0 88 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.738 104.9 46.3 -67.9 -20.9 17.3 80.3 73.0 23 48 A N T << S+ 0 0 121 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.399 119.1 39.4 -99.7 1.4 14.0 78.5 72.8 24 49 A M T <4 S+ 0 0 97 -3,-1.2 -2,-0.2 -4,-0.3 -3,-0.1 0.612 97.5 76.4-119.9 -27.5 14.9 75.9 75.4 25 50 A V S < S- 0 0 11 -4,-2.6 -1,-0.1 -5,-0.1 5,-0.1 -0.787 90.8-106.8 -93.3 132.1 16.8 77.6 78.1 26 51 A P >> - 0 0 54 0, 0.0 3,-1.7 0, 0.0 4,-1.6 -0.359 33.4-118.9 -55.0 134.5 14.7 79.8 80.5 27 52 A S H 3> S+ 0 0 63 1,-0.3 4,-3.4 2,-0.2 5,-0.2 0.788 110.2 60.3 -47.0 -38.9 15.4 83.4 79.6 28 53 A F H 3> S+ 0 0 106 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.795 106.6 48.3 -65.4 -26.3 16.9 84.3 83.0 29 54 A I H <> S+ 0 0 2 -3,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.916 112.9 46.7 -78.6 -44.4 19.6 81.7 82.5 30 55 A M H X S+ 0 0 10 -4,-1.6 4,-3.5 1,-0.2 5,-0.3 0.938 111.7 52.1 -61.7 -44.7 20.4 82.9 78.9 31 56 A K H X S+ 0 0 136 -4,-3.4 4,-1.7 1,-0.2 -1,-0.2 0.876 108.7 49.5 -62.0 -33.4 20.4 86.5 80.2 32 57 A A H <>S+ 0 0 9 -4,-1.2 5,-2.6 -5,-0.2 6,-1.2 0.882 114.9 45.1 -72.5 -31.5 22.9 85.6 82.9 33 58 A H H ><5S+ 0 0 13 -4,-1.9 3,-1.1 4,-0.2 -2,-0.2 0.903 111.1 51.9 -73.0 -47.4 25.1 83.8 80.4 34 59 A E H 3<5S+ 0 0 92 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.865 113.2 47.0 -59.8 -31.8 24.9 86.6 77.8 35 60 A S T 3<5S- 0 0 44 -4,-1.7 -1,-0.2 -5,-0.3 -2,-0.2 0.534 115.5-111.3 -91.7 -1.0 25.9 89.1 80.5 36 61 A G T < 5S+ 0 0 0 -3,-1.1 -3,-0.2 2,-0.4 260,-0.2 0.674 82.4 122.3 85.1 13.7 28.9 87.1 81.9 37 62 A I S -A 290 0A 5 -2,-0.4 3,-0.7 250,-0.2 250,-0.2 -0.828 29.7-137.6 -85.6 109.1 26.9 77.8 80.0 41 66 A H T 3 S+ 0 0 26 248,-1.8 248,-0.2 -2,-0.9 5,-0.1 -0.356 72.4 11.4 -73.5 151.4 29.6 75.9 78.1 42 67 A D T >> + 0 0 48 1,-0.1 4,-2.7 3,-0.1 3,-1.8 0.771 66.3 154.2 57.0 39.2 29.0 74.4 74.7 43 68 A I T <4 + 0 0 16 -3,-0.7 5,-0.3 1,-0.3 -22,-0.2 0.707 68.4 69.5 -68.9 -18.0 25.7 76.0 74.1 44 69 A D T 34 S+ 0 0 55 1,-0.1 -1,-0.3 -26,-0.1 -27,-0.3 0.401 115.2 24.9 -82.1 7.8 26.5 75.6 70.4 45 70 A Y T <> S+ 0 0 40 -3,-1.8 4,-1.7 1,-0.5 6,-0.2 0.581 110.7 79.9-127.7 -51.7 26.0 71.9 70.9 46 71 A S T < S+ 0 0 4 -4,-2.7 -1,-0.5 1,-0.2 284,-0.1 -0.926 91.3 11.9-122.6 144.5 23.7 71.5 73.9 47 72 A P T 4 S+ 0 0 7 0, 0.0 -1,-0.2 0, 0.0 -4,-0.1 -0.949 116.4 68.8 -84.0 11.8 20.7 71.6 74.6 48 73 A A T 4 S+ 0 0 17 -5,-0.3 -2,-0.2 -31,-0.2 -4,-0.1 0.922 118.5 21.8 -54.6 -44.7 19.9 71.6 70.8 49 74 A L S < S- 0 0 93 -4,-1.7 2,-1.9 2,-0.0 -1,-0.1 -0.950 92.2-114.3-121.8 146.9 21.1 68.1 70.7 50 75 A P + 0 0 26 0, 0.0 -4,-0.1 0, 0.0 -2,-0.0 -0.195 58.7 154.8 -75.8 47.5 21.4 65.8 73.8 51 76 A F - 0 0 41 -2,-1.9 2,-0.2 -6,-0.2 47,-0.2 -0.310 32.4-146.8 -68.5 161.4 25.2 65.6 73.7 52 77 A T - 0 0 1 45,-0.4 47,-2.0 1,-0.2 48,-0.4 -0.686 15.5-122.6-120.5 174.5 27.1 64.9 76.9 53 78 A N - 0 0 16 233,-1.9 47,-2.0 -2,-0.2 -1,-0.2 0.866 60.8 -13.5 -88.4 -98.6 30.6 66.3 77.6 54 79 A C - 0 0 4 45,-0.1 232,-1.6 46,-0.1 2,-0.3 -0.539 57.4-174.9-109.6 174.4 33.7 64.2 78.3 55 80 A C E -gH 102 285B 0 46,-1.5 48,-2.2 230,-0.2 2,-0.6 -0.998 35.3-121.6-162.5 164.5 34.5 60.6 79.2 56 81 A L E -g 103 0B 1 228,-2.4 227,-2.2 -2,-0.3 2,-0.3 -0.966 46.0-135.2-101.9 117.1 36.8 57.7 80.2 57 82 A V - 0 0 2 46,-2.9 2,-1.9 -2,-0.6 48,-0.4 -0.571 4.3-133.6 -77.0 137.6 36.3 55.2 77.3 58 83 A D > + 0 0 32 292,-2.1 4,-0.6 -2,-0.3 5,-0.1 -0.434 46.6 154.1 -85.2 63.7 35.8 51.6 78.3 59 84 A L H >> + 0 0 5 -2,-1.9 4,-2.4 1,-0.2 3,-1.0 0.870 66.7 59.7 -58.9 -38.0 38.3 50.5 75.7 60 85 A K H 3> S+ 0 0 97 -3,-0.3 4,-2.2 1,-0.3 5,-0.2 0.940 105.6 46.2 -56.7 -50.5 39.1 47.4 77.7 61 86 A G H 3> S+ 0 0 15 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.553 114.7 49.8 -71.1 -7.4 35.5 46.1 77.7 62 87 A M H << S+ 0 0 1 -3,-1.0 -1,-0.2 -4,-0.6 -2,-0.2 0.789 112.2 43.1 -99.7 -32.4 35.3 46.8 73.9 63 88 A L H < S+ 0 0 2 -4,-2.4 -2,-0.2 -5,-0.1 -3,-0.2 0.882 116.2 50.0 -76.1 -39.2 38.5 45.1 72.8 64 89 A E H < S+ 0 0 86 -4,-2.2 12,-0.3 -5,-0.3 -3,-0.2 0.990 122.9 27.0 -62.5 -66.1 37.8 42.1 75.1 65 90 A N S < S- 0 0 114 -4,-0.5 2,-0.2 -5,-0.2 -3,-0.0 0.004 102.0-113.5 -75.6-162.0 34.3 41.5 74.0 66 91 A G - 0 0 31 9,-0.1 2,-0.3 10,-0.1 9,-0.2 -0.540 31.1-164.3-117.5-163.8 33.6 42.7 70.5 67 92 A F E -N 74 0C 2 7,-1.4 7,-2.1 -2,-0.2 2,-0.6 -0.913 26.4-100.2-177.6 153.7 31.4 45.5 69.3 68 93 A K E -N 73 0C 96 -2,-0.3 2,-0.7 5,-0.2 5,-0.2 -0.723 28.2-174.8 -87.8 119.9 29.8 47.0 66.2 69 94 A L E > -N 72 0C 25 3,-2.3 3,-1.0 -2,-0.6 2,-0.6 -0.883 69.2 -51.5-115.4 92.5 31.6 49.9 64.7 70 95 A G T 3 S- 0 0 54 -2,-0.7 -2,-0.0 1,-0.3 0, 0.0 -0.673 122.3 -18.2 82.1-117.9 29.3 51.1 62.0 71 96 A N T 3 S+ 0 0 156 -2,-0.6 -1,-0.3 -3,-0.1 2,-0.1 0.799 120.8 87.9 -89.8 -36.0 28.4 48.2 59.8 72 97 A A E < -N 69 0C 44 -3,-1.0 -3,-2.3 1,-0.1 2,-0.9 -0.353 68.1-141.4 -74.6 142.6 31.3 45.9 60.9 73 98 A Q E -N 68 0C 124 -5,-0.2 -5,-0.2 -2,-0.1 2,-0.1 -0.857 28.3-153.6-101.8 94.9 31.4 43.6 63.9 74 99 A I E -N 67 0C 35 -7,-2.1 -7,-1.4 -2,-0.9 2,-0.3 -0.459 7.6-150.0 -71.0 144.8 35.0 44.1 65.2 75 100 A E - 0 0 160 -9,-0.2 -9,-0.1 1,-0.1 3,-0.1 -0.790 37.1 -67.2-115.4 160.6 36.5 41.2 67.0 76 101 A T - 0 0 39 -12,-0.3 -1,-0.1 -2,-0.3 -12,-0.1 -0.098 65.8-102.7 -43.8 133.3 39.1 41.1 69.8 77 102 A P - 0 0 1 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 -0.395 25.1-161.1 -63.4 138.7 42.4 42.3 68.3 78 103 A K S S+ 0 0 137 -3,-0.1 2,-0.3 -2,-0.1 -2,-0.1 0.605 77.2 36.5 -92.9 -13.0 44.9 39.5 67.5 79 104 A S S > S- 0 0 25 38,-0.1 4,-1.2 1,-0.1 36,-0.2 -0.891 77.7-122.8-137.5 159.9 47.8 42.1 67.4 80 105 A I H > S+ 0 0 0 34,-0.5 4,-1.6 -2,-0.3 5,-0.2 0.848 113.4 55.2 -73.3 -33.2 48.9 45.2 69.2 81 106 A G H > S+ 0 0 30 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.744 109.0 48.0 -71.5 -21.4 48.9 47.2 65.9 82 107 A V H > S+ 0 0 71 2,-0.2 4,-1.8 3,-0.1 -1,-0.2 0.751 108.7 52.9 -88.4 -27.4 45.4 46.2 65.3 83 108 A A H X S+ 0 0 0 -4,-1.2 4,-1.2 2,-0.2 -2,-0.2 0.786 112.2 44.5 -79.1 -28.5 44.2 47.1 68.7 84 109 A T H X S+ 0 0 4 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.736 110.2 55.1 -85.1 -24.4 45.7 50.6 68.5 85 110 A A H X S+ 0 0 41 -4,-0.6 4,-1.5 2,-0.2 -2,-0.2 0.944 112.4 44.2 -68.2 -45.8 44.3 51.0 64.9 86 111 A I H X S+ 0 0 9 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.822 106.6 60.1 -64.5 -34.6 41.0 50.2 66.5 87 112 A M H X S+ 0 0 1 -4,-1.2 4,-2.5 1,-0.2 -1,-0.2 0.918 105.9 49.3 -61.9 -38.6 41.7 52.5 69.4 88 113 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.870 108.5 51.2 -66.9 -40.0 42.0 55.4 66.8 89 114 A Q H X S+ 0 0 89 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.867 112.2 47.3 -67.8 -33.7 38.7 54.5 65.1 90 115 A I H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.918 109.1 54.6 -70.7 -42.5 37.0 54.5 68.5 91 116 A T H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.931 110.0 47.3 -54.4 -48.8 38.7 57.9 69.3 92 117 A A H X S+ 0 0 21 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.932 114.9 45.7 -61.6 -45.6 37.3 59.3 66.1 93 118 A Q H < S+ 0 0 73 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.877 112.9 46.8 -64.5 -43.9 33.8 58.0 66.8 94 119 A V H >X S+ 0 0 0 -4,-2.9 3,-2.5 1,-0.2 4,-0.7 0.949 108.2 57.7 -66.8 -45.5 33.5 59.0 70.4 95 120 A A H >< S+ 0 0 16 -4,-2.2 3,-0.6 -5,-0.3 -1,-0.2 0.838 105.8 51.7 -50.6 -37.5 34.8 62.5 69.6 96 121 A S T 3< S+ 0 0 29 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.400 109.6 48.8 -80.2 -2.9 31.9 62.8 67.1 97 122 A H T <4 S+ 0 0 49 -3,-2.5 -45,-0.4 -4,-0.1 2,-0.3 0.413 113.9 35.0-121.7 4.1 29.3 61.9 69.6 98 123 A Q S << S- 0 0 2 -4,-0.7 -45,-0.2 -3,-0.6 -1,-0.1 -0.913 72.0-134.1-142.7 162.8 30.1 64.1 72.6 99 124 A Y S S+ 0 0 28 -47,-2.0 -46,-0.2 -2,-0.3 -45,-0.1 0.501 79.4 73.6-103.0 1.5 31.4 67.6 72.6 100 125 A G S S- 0 0 16 -47,-2.0 69,-0.2 -48,-0.4 -2,-0.1 -0.354 90.9 -68.9-103.7-176.7 34.1 67.1 75.2 101 126 A G - 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0 0 161 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.838 39.7-163.8 31.8 54.6 63.8 27.9 62.4 131 156 A I < - 0 0 43 -5,-2.5 3,-0.5 -6,-0.1 -1,-0.2 -0.531 18.1-134.3 -74.1 125.4 65.2 31.3 63.3 132 157 A A S S+ 0 0 104 -2,-0.4 2,-1.9 1,-0.3 -1,-0.1 0.900 98.3 39.4 -34.9 -83.4 68.6 31.2 64.9 133 158 A D S > S+ 0 0 99 1,-0.2 4,-2.0 2,-0.1 -1,-0.3 -0.470 76.4 171.1 -74.8 71.3 68.0 33.7 67.8 134 159 A A H >> S+ 0 0 35 -2,-1.9 4,-1.9 -3,-0.5 3,-1.5 0.945 73.2 35.9 -48.9 -80.3 64.4 32.7 68.8 135 160 A L H 3> S+ 0 0 129 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.768 121.8 52.2 -48.8 -24.9 63.6 34.6 72.0 136 161 A N H 3> S+ 0 0 91 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.769 103.1 55.2 -83.9 -28.0 65.7 37.5 70.6 137 162 A Y H X S+ 0 0 65 -4,-1.7 4,-2.8 -5,-0.2 3,-0.7 0.985 114.1 47.0 -69.1 -59.4 56.6 51.4 68.7 148 173 A D H 3X S+ 0 0 68 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.787 108.7 57.5 -49.6 -34.8 55.1 51.6 65.2 149 174 A A H 3X S+ 0 0 6 -4,-0.9 4,-1.2 -5,-0.3 -1,-0.2 0.888 112.4 37.4 -67.6 -43.2 51.6 50.9 66.6 150 175 A F H X S+ 0 0 78 -4,-2.3 4,-2.8 1,-0.2 3,-0.7 0.849 105.4 55.7 -64.6 -37.2 46.1 59.1 63.3 157 182 A V H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.867 109.8 48.9 -63.1 -33.4 45.0 61.3 66.1 158 183 A N H 3< S+ 0 0 39 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.558 119.7 33.1 -86.9 -6.8 46.6 64.1 64.4 159 184 A T H << S+ 0 0 88 -3,-0.7 2,-0.2 -4,-0.6 -2,-0.2 0.686 96.9 90.5-114.3 -37.1 45.2 63.6 60.9 160 185 A L < - 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0 0 152 -2,-0.3 2,-0.3 -6,-0.1 -7,-0.2 -0.874 26.8-176.6-136.4 102.9 24.8 47.9 76.5 355 380 A L - 0 0 23 -9,-2.7 -6,-0.1 -2,-0.4 6,-0.0 -0.655 29.5-115.7 -93.4 151.4 21.6 49.8 76.2 356 381 A K > - 0 0 151 -2,-0.3 3,-2.5 1,-0.1 -17,-0.5 -0.516 34.5-103.0 -80.5 156.9 19.0 48.6 73.7 357 382 A P T 3 S+ 0 0 67 0, 0.0 -17,-1.1 0, 0.0 -18,-0.5 0.892 123.4 49.3 -49.7 -36.7 18.2 51.1 70.9 358 383 A D T 3 S+ 0 0 119 -20,-0.2 2,-0.3 -19,-0.2 -3,-0.0 0.322 85.6 107.3 -89.1 11.6 15.0 51.9 72.7 359 384 A D S < S- 0 0 65 -3,-2.5 -20,-2.0 1,-0.1 2,-0.3 -0.656 74.6-114.3 -86.3 147.6 16.4 52.5 76.2 360 385 A D B -R 338 0G 56 -2,-0.3 4,-0.4 -22,-0.2 3,-0.3 -0.601 15.8-147.7 -77.2 135.9 16.6 56.0 77.6 361 386 A I S >> S+ 0 0 0 -24,-2.0 3,-1.1 -2,-0.3 4,-0.6 0.784 87.0 75.2 -76.4 -24.3 20.1 57.2 78.1 362 387 A I H >> S+ 0 0 7 -28,-0.5 3,-1.6 -25,-0.4 4,-0.8 0.875 86.3 62.8 -58.6 -38.5 19.3 59.4 81.2 363 388 A E H >4 S+ 0 0 107 -3,-0.3 3,-0.6 1,-0.3 -1,-0.3 0.848 95.9 60.9 -57.0 -32.8 19.0 56.4 83.5 364 389 A L H <4 S+ 0 0 20 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.775 103.5 49.1 -65.5 -25.2 22.6 55.5 82.9 365 390 A F H <<>S+ 0 0 0 -3,-1.6 5,-1.7 -4,-0.6 3,-0.3 0.611 91.6 103.3 -91.8 -14.9 23.8 58.8 84.3 366 391 A K T X<5 + 0 0 66 -4,-0.8 3,-1.9 -3,-0.6 4,-0.1 0.049 64.3 31.3 -67.8 172.2 21.9 58.9 87.6 367 392 A N T 3 5S- 0 0 125 1,-0.3 44,-0.2 42,-0.2 -1,-0.2 0.790 132.3 -51.1 48.2 41.9 22.8 58.1 91.2 368 393 A G T 3 5S+ 0 0 14 42,-1.1 -1,-0.3 -3,-0.3 -98,-0.2 0.436 106.1 115.7 85.6 0.9 26.3 59.3 90.9 369 394 A R T < 5S+ 0 0 14 -3,-1.9 2,-0.3 -4,-0.2 -84,-0.2 0.943 79.0 41.8 -70.1 -44.2 27.6 57.4 87.8 370 395 A S S + 0 0 0 70,-2.0 4,-1.5 -2,-0.3 73,-0.2 0.835 41.3 160.9 67.7 45.9 39.5 83.9 89.0 379 404 A I H > S+ 0 0 4 71,-2.9 4,-2.6 1,-0.2 3,-0.3 0.908 78.5 59.7 -60.9 -37.7 40.1 83.4 92.7 380 405 A H H > S+ 0 0 36 70,-0.5 4,-1.5 72,-0.3 -1,-0.2 0.922 108.7 41.1 -55.6 -50.0 43.1 85.7 92.4 381 406 A E H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.688 113.2 55.2 -71.7 -22.3 41.0 88.6 91.1 382 407 A L H X S+ 0 0 0 -4,-1.5 4,-1.5 -3,-0.3 6,-0.2 0.885 105.2 52.2 -77.0 -38.7 38.2 87.8 93.7 383 408 A N H X>S+ 0 0 30 -4,-2.6 4,-0.8 2,-0.2 5,-0.5 0.892 109.6 49.8 -60.6 -43.3 40.7 88.0 96.6 384 409 A I H <5S+ 0 0 65 -4,-1.5 3,-0.5 -5,-0.2 -1,-0.2 0.905 111.7 48.9 -63.9 -41.1 41.8 91.4 95.4 385 410 A L H <5S+ 0 0 6 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.722 114.4 43.1 -73.6 -23.4 38.2 92.6 95.1 386 411 A V H <5S- 0 0 13 -4,-1.5 -1,-0.2 2,-0.3 -2,-0.2 0.448 110.6-115.4-102.5 -0.3 37.1 91.4 98.6 387 412 A G T <5S+ 0 0 68 -4,-0.8 2,-0.3 -3,-0.5 -3,-0.2 0.265 82.9 37.9 91.4 -14.3 40.2 92.6 100.4 388 413 A R S + 0 0 11 -2,-1.0 4,-3.1 -11,-0.2 5,-0.3 0.248 36.0 115.4-110.6 10.9 38.8 83.8 100.6 391 416 A G H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.905 78.5 38.1 -43.1 -68.4 39.9 81.2 98.1 392 417 A R H > S+ 0 0 123 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.815 119.3 51.9 -57.4 -32.4 39.7 78.0 100.1 393 418 A E H > S+ 0 0 110 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.912 106.6 47.3 -75.2 -45.8 36.6 79.3 101.9 394 419 A I H X S+ 0 0 9 -4,-3.1 4,-2.0 2,-0.2 -2,-0.2 0.952 114.9 49.0 -61.4 -45.7 34.4 80.2 98.9 395 420 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.3 -2,-0.2 0.927 108.1 54.0 -59.6 -44.6 35.2 76.8 97.3 396 421 A T H X S+ 0 0 79 -4,-1.9 4,-1.4 1,-0.3 -1,-0.2 0.888 111.0 45.5 -59.6 -37.8 34.4 75.0 100.6 397 422 A K H X S+ 0 0 118 -4,-2.1 4,-1.7 2,-0.2 -1,-0.3 0.802 108.0 57.2 -75.8 -27.2 31.0 76.7 100.7 398 423 A M H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 3,-0.3 0.963 106.1 50.9 -66.5 -43.9 30.5 75.9 97.0 399 424 A N H X S+ 0 0 44 -4,-2.6 4,-2.7 1,-0.3 -2,-0.2 0.825 105.0 55.6 -57.8 -35.7 31.0 72.2 97.9 400 425 A A H X S+ 0 0 54 -4,-1.4 4,-1.4 2,-0.2 -1,-0.3 0.873 109.8 46.9 -68.2 -35.1 28.4 72.4 100.7 401 426 A H H X S+ 0 0 39 -4,-1.7 4,-1.9 -3,-0.3 3,-0.3 0.958 110.6 52.4 -66.9 -47.5 26.0 73.7 98.1 402 427 A L H X S+ 0 0 2 -4,-2.7 4,-2.6 1,-0.2 11,-0.3 0.893 104.7 55.8 -55.9 -42.5 27.0 70.9 95.7 403 428 A K H X S+ 0 0 130 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.893 108.3 48.3 -58.9 -40.0 26.4 68.2 98.4 404 429 A Q H X S+ 0 0 130 -4,-1.4 4,-1.4 -3,-0.3 -1,-0.2 0.865 110.4 51.0 -68.9 -33.8 22.9 69.4 98.8 405 430 A W H X S+ 0 0 16 -4,-1.9 4,-1.9 1,-0.2 5,-0.4 0.929 109.8 50.5 -67.2 -43.8 22.3 69.4 95.0 406 431 A T H X S+ 0 0 46 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.823 110.7 48.8 -60.0 -39.1 23.6 65.8 94.8 407 432 A E H < S+ 0 0 135 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.747 113.8 46.3 -77.7 -23.7 21.3 64.7 97.6 408 433 A R H < S+ 0 0 189 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.769 127.6 21.7 -88.9 -27.4 18.3 66.3 96.1 409 434 A T H < S- 0 0 38 -4,-1.9 -42,-0.2 2,-0.2 -3,-0.2 0.640 93.0-124.9-114.2 -19.8 18.7 65.1 92.5 410 435 A G < + 0 0 23 -4,-1.6 -42,-1.1 -5,-0.4 2,-0.3 0.291 70.0 124.3 89.2 -12.0 20.9 62.1 92.7 411 436 A F - 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