==== 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 OXIDOREDUCTASE 10-JUL-06 2HLS . COMPND 2 MOLECULE: PROTEIN DISULFIDE OXIDOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; . AUTHOR K.D'AMBROSIO,G.DE SIMONE . 461 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21087.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 4 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 . 52 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 150 32.5 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 0 3 1 1 1 0 2 1 3 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 0 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 PARALLEL BRIDGES PER LADDER . 1 1 1 7 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 . 1 0 0 0 0 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 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 A 0 0 58 0, 0.0 3,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.8 4.9 28.4 64.3 2 3 A R + 0 0 258 1,-0.2 3,-0.0 3,-0.1 0, 0.0 0.582 360.0 67.0 -89.6 -12.6 2.3 31.3 64.5 3 4 A Y S S+ 0 0 38 1,-0.1 145,-0.4 144,-0.0 2,-0.3 0.325 101.6 35.0 -95.7 9.1 3.2 32.8 61.1 4 5 A Y - 0 0 15 -3,-0.4 2,-0.7 143,-0.1 -1,-0.1 -0.970 60.8-141.9-160.8 145.5 2.1 30.0 58.7 5 6 A V - 0 0 131 -2,-0.3 2,-0.4 -3,-0.0 99,-0.2 -0.902 24.0-145.3-111.7 101.6 -0.7 27.4 58.4 6 7 A L - 0 0 40 -2,-0.7 2,-0.8 97,-0.1 -2,-0.0 -0.529 11.3-159.8 -69.9 118.2 0.7 24.2 57.0 7 8 A D + 0 0 78 -2,-0.4 -1,-0.1 1,-0.1 -2,-0.0 -0.857 28.7 155.1-106.5 103.8 -1.9 22.5 54.8 8 9 A L + 0 0 55 -2,-0.8 -1,-0.1 4,-0.1 -2,-0.0 0.067 32.0 138.8-110.8 21.3 -1.2 18.8 54.2 9 10 A S > - 0 0 47 1,-0.1 4,-2.5 4,-0.0 5,-0.1 -0.107 67.8-114.0 -65.3 163.2 -4.8 17.9 53.5 10 11 A E H > S+ 0 0 118 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.839 117.3 59.9 -66.3 -32.5 -6.0 15.6 50.8 11 12 A D H > S+ 0 0 116 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.939 109.1 41.6 -60.6 -47.6 -7.6 18.5 49.0 12 13 A F H > S+ 0 0 20 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.929 113.1 53.3 -65.8 -45.7 -4.2 20.3 48.7 13 14 A R H X S+ 0 0 53 -4,-2.5 4,-3.2 1,-0.2 5,-0.2 0.915 110.0 49.3 -54.5 -43.9 -2.5 17.0 47.8 14 15 A R H X S+ 0 0 127 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.930 112.9 45.9 -61.9 -47.4 -5.1 16.6 45.0 15 16 A E H X S+ 0 0 121 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.917 116.2 45.9 -62.5 -44.4 -4.6 20.1 43.7 16 17 A L H X S+ 0 0 4 -4,-3.3 4,-3.1 2,-0.2 5,-0.3 0.935 111.0 51.7 -64.7 -47.9 -0.8 19.8 43.9 17 18 A R H X S+ 0 0 102 -4,-3.2 4,-1.4 -5,-0.3 -1,-0.2 0.892 108.7 52.8 -56.2 -41.0 -0.8 16.4 42.2 18 19 A E H < S+ 0 0 140 -4,-2.2 4,-0.3 -5,-0.2 -1,-0.2 0.890 112.7 43.4 -63.5 -40.8 -2.9 17.8 39.4 19 20 A T H >< S+ 0 0 58 -4,-1.7 3,-1.8 1,-0.2 -2,-0.2 0.952 114.5 48.5 -70.2 -48.8 -0.5 20.7 38.8 20 21 A L H >< S+ 0 0 0 -4,-3.1 3,-2.4 1,-0.3 -1,-0.2 0.701 91.8 79.8 -65.3 -18.3 2.6 18.6 39.0 21 22 A A T 3< S+ 0 0 42 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.753 89.1 58.2 -60.5 -20.9 1.1 16.0 36.7 22 23 A E T < S+ 0 0 134 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.347 76.0 127.2 -91.3 6.0 2.1 18.5 34.0 23 24 A M < - 0 0 3 -3,-2.4 92,-0.1 1,-0.1 93,-0.1 -0.338 40.8-166.8 -60.1 145.9 5.8 18.4 34.9 24 25 A V + 0 0 77 1,-0.3 95,-0.2 91,-0.3 -1,-0.1 0.842 64.9 20.3 -97.9 -73.1 8.0 17.6 31.9 25 26 A N S S- 0 0 88 93,-2.5 -1,-0.3 90,-0.2 95,-0.1 -0.603 92.4 -92.2 -97.7 157.9 11.4 16.7 33.1 26 27 A P - 0 0 77 0, 0.0 2,-0.4 0, 0.0 38,-0.2 -0.267 37.5-154.0 -65.4 154.9 12.4 15.5 36.6 27 28 A V E -a 64 0A 8 36,-3.1 38,-3.2 2,-0.0 2,-0.4 -0.999 4.2-143.8-133.6 133.5 13.5 18.2 39.1 28 29 A E E -a 65 0A 81 -2,-0.4 64,-0.5 36,-0.2 2,-0.4 -0.814 14.2-168.8 -98.1 138.6 15.8 17.7 42.1 29 30 A V E -aB 66 91A 0 36,-3.0 38,-2.6 -2,-0.4 2,-0.5 -0.984 7.8-152.6-126.4 137.9 15.1 19.5 45.3 30 31 A H E -aB 67 90A 15 60,-3.5 60,-3.4 -2,-0.4 2,-0.5 -0.956 7.7-164.7-116.5 120.9 17.6 19.6 48.1 31 32 A V E -aB 68 89A 0 36,-3.5 38,-3.7 -2,-0.5 2,-0.5 -0.917 2.1-161.9-110.4 122.6 16.4 20.1 51.7 32 33 A F E +aB 69 88A 0 56,-2.9 56,-2.0 -2,-0.5 2,-0.2 -0.899 21.5 156.7-108.0 126.4 18.8 21.1 54.4 33 34 A L E -a 70 0A 2 36,-3.3 38,-2.1 -2,-0.5 2,-0.4 -0.801 33.0-131.6-137.1 176.1 17.8 20.6 58.1 34 35 A S - 0 0 13 -2,-0.2 4,-0.2 36,-0.2 7,-0.1 -0.990 18.8-132.8-133.0 140.6 19.2 20.2 61.5 35 36 A K S S+ 0 0 147 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.796 92.6 17.2 -63.2 -27.4 18.2 17.5 64.0 36 37 A S S S+ 0 0 99 1,-0.1 -1,-0.1 -3,-0.0 3,-0.1 -0.974 111.3 38.9-144.6 157.1 18.0 20.1 66.7 37 38 A G S S+ 0 0 88 -2,-0.3 2,-0.4 1,-0.1 -1,-0.1 0.560 88.5 101.7 82.3 8.6 17.8 23.9 67.1 38 39 A a >> - 0 0 23 -4,-0.2 3,-0.9 1,-0.1 4,-0.6 -0.806 45.7-177.7-131.8 93.2 15.4 24.2 64.1 39 40 A E T 34 S+ 0 0 142 -2,-0.4 4,-0.3 1,-0.2 3,-0.2 0.794 85.1 40.8 -55.9 -37.7 11.8 24.6 65.0 40 41 A T T 3> S+ 0 0 5 1,-0.2 4,-2.3 2,-0.1 -1,-0.2 0.494 89.3 89.9 -94.9 -4.3 10.5 24.7 61.4 41 42 A a H <> S+ 0 0 5 -3,-0.9 4,-2.4 1,-0.2 5,-0.2 0.900 85.5 52.8 -59.0 -43.8 12.6 21.9 60.0 42 43 A E H X S+ 0 0 124 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.943 111.9 45.9 -58.1 -47.6 10.2 19.2 60.9 43 44 A D H > S+ 0 0 31 -4,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.863 109.4 55.1 -63.2 -37.0 7.4 21.0 59.1 44 45 A T H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.907 108.9 48.1 -63.1 -41.2 9.6 21.7 56.1 45 46 A L H X S+ 0 0 36 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.926 111.0 50.0 -65.5 -44.6 10.3 18.0 55.8 46 47 A R H X S+ 0 0 97 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.944 113.4 47.1 -58.5 -47.2 6.6 17.2 56.0 47 48 A L H X S+ 0 0 2 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.943 116.0 42.9 -59.2 -50.8 5.9 19.8 53.4 48 49 A M H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.792 110.6 54.9 -69.0 -30.0 8.6 18.6 51.0 49 50 A K H X S+ 0 0 98 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.886 108.7 51.0 -68.2 -37.5 7.8 14.9 51.5 50 51 A L H X S+ 0 0 2 -4,-2.0 4,-2.7 -5,-0.3 -2,-0.2 0.927 108.6 50.5 -63.9 -45.4 4.3 15.8 50.5 51 52 A F H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.937 111.4 48.1 -58.1 -47.9 5.6 17.5 47.4 52 53 A E H >< S+ 0 0 55 -4,-2.4 3,-0.8 1,-0.2 12,-0.3 0.942 112.3 49.7 -57.7 -48.5 7.7 14.5 46.4 53 54 A E H 3< S+ 0 0 105 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.891 112.5 46.2 -58.5 -43.2 4.7 12.2 47.0 54 55 A E H 3< S+ 0 0 7 -4,-2.7 -1,-0.2 -5,-0.1 -2,-0.2 0.578 91.2 100.1 -79.5 -9.4 2.3 14.3 44.9 55 56 A S S << S- 0 0 2 -4,-1.1 -34,-0.1 -3,-0.8 -38,-0.1 -0.394 88.8 -87.0 -71.9 156.4 4.8 14.6 42.0 56 57 A P - 0 0 21 0, 0.0 7,-3.5 0, 0.0 2,-0.5 -0.247 32.7-143.5 -64.5 152.4 4.2 12.3 39.1 57 58 A T E +H 62 0B 80 5,-0.2 2,-0.5 6,-0.1 5,-0.2 -0.985 21.4 176.0-117.9 121.0 5.7 8.8 39.1 58 59 A R E > S-H 61 0B 105 3,-2.1 3,-0.8 -2,-0.5 0, 0.0 -0.930 73.0 -16.1-131.3 106.7 6.9 7.7 35.6 59 60 A N T 3 S- 0 0 171 -2,-0.5 -1,-0.1 1,-0.2 3,-0.1 0.964 127.9 -51.8 64.6 54.2 8.6 4.3 35.5 60 61 A G T 3 S+ 0 0 78 1,-0.2 2,-0.7 -3,-0.1 -1,-0.2 0.442 115.4 120.2 65.1 -2.0 9.3 4.1 39.2 61 62 A G E < -H 58 0B 33 -3,-0.8 -3,-2.1 4,-0.0 2,-0.2 -0.840 59.8-142.5-102.9 111.2 10.8 7.6 38.9 62 63 A K E -H 57 0B 53 -2,-0.7 -5,-0.2 -5,-0.2 -9,-0.1 -0.495 12.9-140.0 -64.9 129.8 9.3 10.4 41.0 63 64 A L S S+ 0 0 6 -7,-3.5 -36,-3.1 -2,-0.2 2,-0.7 0.788 94.6 57.8 -64.3 -28.2 9.4 13.5 38.9 64 65 A L E S-a 27 0A 0 -8,-0.3 2,-0.9 -12,-0.3 -36,-0.2 -0.915 80.6-157.5-105.5 108.4 10.3 15.6 42.0 65 66 A K E -a 28 0A 98 -38,-3.2 -36,-3.0 -2,-0.7 2,-0.5 -0.774 8.7-156.9 -92.1 105.5 13.5 14.1 43.4 66 67 A L E -a 29 0A 22 -2,-0.9 2,-0.5 -38,-0.2 -36,-0.2 -0.703 11.8-175.6 -88.6 126.4 13.8 15.0 47.1 67 68 A N E -a 30 0A 47 -38,-2.6 -36,-3.5 -2,-0.5 2,-0.5 -0.983 8.2-161.6-119.0 128.5 17.2 15.0 48.8 68 69 A V E -a 31 0A 37 -2,-0.5 2,-0.4 -38,-0.2 -36,-0.2 -0.944 8.1-174.7-115.6 131.5 17.3 15.6 52.5 69 70 A Y E -a 32 0A 20 -38,-3.7 -36,-3.3 -2,-0.5 2,-0.4 -0.964 10.8-154.5-127.3 142.6 20.5 16.7 54.3 70 71 A Y E > -a 33 0A 63 -2,-0.4 4,-2.5 -38,-0.2 -36,-0.2 -0.934 26.1-123.0-116.8 139.2 21.2 17.3 58.0 71 72 A R T 4 S+ 0 0 112 -38,-2.1 7,-0.1 -2,-0.4 -37,-0.1 0.866 107.1 46.9 -41.6 -51.2 24.0 19.6 59.3 72 73 A E T >4 S+ 0 0 139 1,-0.2 3,-1.1 2,-0.2 -1,-0.1 0.988 122.8 24.6 -57.7 -81.3 25.6 16.8 61.2 73 74 A S T 34 S+ 0 0 81 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.607 126.3 49.1 -65.1 -14.8 25.9 13.8 58.8 74 75 A D T >X + 0 0 47 -4,-2.5 4,-1.7 1,-0.1 3,-0.6 -0.098 63.7 136.5-119.9 37.8 25.8 15.8 55.6 75 76 A S H <> S+ 0 0 68 -3,-1.1 4,-1.8 1,-0.2 5,-0.2 0.856 73.1 52.2 -50.2 -44.9 28.4 18.5 56.3 76 77 A D H 3> S+ 0 0 135 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.872 106.4 54.1 -63.5 -36.2 30.0 18.3 52.9 77 78 A K H <> S+ 0 0 71 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.877 106.5 51.8 -66.0 -36.9 26.6 18.8 51.2 78 79 A F H <>S+ 0 0 11 -4,-1.7 5,-3.4 2,-0.2 4,-0.3 0.900 113.5 44.8 -65.0 -40.3 26.0 21.9 53.2 79 80 A S H ><5S+ 0 0 82 -4,-1.8 3,-0.5 3,-0.2 -2,-0.2 0.901 110.9 53.8 -69.2 -42.4 29.4 23.2 52.0 80 81 A E H 3<5S+ 0 0 114 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.918 118.8 33.7 -58.3 -47.7 28.8 22.1 48.4 81 82 A F T 3<5S- 0 0 9 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.387 110.2-123.6 -89.5 2.4 25.5 24.0 48.2 82 83 A K T < 5 + 0 0 150 -3,-0.5 2,-0.6 -4,-0.3 -3,-0.2 0.952 50.9 164.4 53.9 54.3 26.8 26.7 50.5 83 84 A V < + 0 0 8 -5,-3.4 -1,-0.2 1,-0.2 -2,-0.1 -0.920 16.0 158.7-106.8 122.2 24.0 26.3 53.0 84 85 A E + 0 0 164 -2,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.710 60.4 56.9-108.3 -36.3 24.5 27.9 56.4 85 86 A R S S- 0 0 78 2,-0.1 15,-0.1 15,-0.0 -53,-0.1 -0.713 78.5-107.9-106.5 153.5 21.0 28.2 57.6 86 87 A V S S+ 0 0 24 -2,-0.3 -53,-0.2 1,-0.2 -46,-0.1 -0.941 87.1 35.5-130.9 148.9 18.1 25.7 58.1 87 88 A P S S+ 0 0 0 0, 0.0 13,-2.2 0, 0.0 2,-0.4 0.565 76.3 165.1 -80.7 149.9 15.6 24.9 57.0 88 89 A T E -BC 32 99A 1 -56,-2.0 -56,-2.9 11,-0.2 2,-0.6 -0.995 22.3-165.1-129.9 134.5 16.7 25.5 53.4 89 90 A V E +BC 31 98A 0 9,-2.4 9,-2.5 -2,-0.4 2,-0.3 -0.973 25.7 174.8-118.7 112.8 14.9 24.3 50.3 90 91 A A E -BC 30 97A 0 -60,-3.4 -60,-3.5 -2,-0.6 7,-0.3 -0.872 20.9-163.3-126.0 156.6 17.2 24.6 47.3 91 92 A F E > > +BC 29 96A 0 5,-3.2 3,-2.5 -2,-0.3 5,-1.1 -0.762 64.1 7.2-124.6 170.3 17.3 23.7 43.6 92 93 A L T 3 5S- 0 0 27 -64,-0.5 -2,-0.1 1,-0.3 72,-0.0 -0.307 132.9 -28.7 57.5-134.3 20.1 23.5 41.1 93 94 A G T 3 5S- 0 0 30 -11,-0.0 -1,-0.3 -12,-0.0 -3,-0.0 0.105 109.0 -74.7 -99.1 21.5 23.4 24.0 42.9 94 95 A G T < 5S+ 0 0 1 -3,-2.5 -2,-0.2 2,-0.2 -5,-0.1 0.341 104.8 120.5 103.2 -4.6 21.7 26.1 45.6 95 96 A E T 5S+ 0 0 35 -4,-0.2 81,-3.8 1,-0.1 2,-0.5 0.695 77.1 45.7 -64.4 -21.2 21.4 29.1 43.3 96 97 A V E + 0 0 0 -2,-1.4 3,-1.7 3,-0.1 -97,-0.1 -0.161 44.8 19.1 -86.1-177.8 5.0 27.6 53.6 104 105 A G T > S- 0 0 26 1,-0.3 3,-2.1 -99,-0.2 4,-0.3 -0.269 133.2 -4.7 59.6-138.7 1.9 29.7 53.1 105 106 A E T >> S+ 0 0 71 42,-3.0 3,-1.4 1,-0.3 4,-0.7 0.716 123.6 75.5 -60.4 -21.6 1.7 31.8 50.0 106 107 A E H <> S+ 0 0 2 -3,-1.7 4,-2.8 41,-0.4 -1,-0.3 0.719 76.0 77.9 -65.4 -18.0 5.3 30.7 49.1 107 108 A I H <> S+ 0 0 26 -3,-2.1 4,-2.8 1,-0.2 -1,-0.3 0.875 90.0 56.1 -57.1 -36.2 3.8 27.3 48.1 108 109 A R H <> S+ 0 0 106 -3,-1.4 4,-2.3 -4,-0.3 -1,-0.2 0.915 110.4 42.1 -62.4 -44.5 2.7 29.1 44.9 109 110 A A H X S+ 0 0 2 -4,-0.7 4,-2.6 2,-0.2 -2,-0.2 0.864 113.3 53.7 -70.9 -36.2 6.3 30.1 44.1 110 111 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.944 111.5 45.4 -63.6 -46.4 7.6 26.7 45.1 111 112 A V H X S+ 0 0 17 -4,-2.8 4,-2.9 -5,-0.2 -2,-0.2 0.948 113.9 48.7 -62.0 -47.9 5.2 24.9 42.8 112 113 A E H X S+ 0 0 62 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.890 110.2 51.0 -61.0 -41.3 5.9 27.3 39.9 113 114 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.920 111.2 48.7 -62.4 -42.6 9.7 27.0 40.3 114 115 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.948 113.6 47.5 -61.6 -46.0 9.3 23.2 40.3 115 116 A M H X S+ 0 0 11 -4,-2.9 4,-1.8 2,-0.2 -91,-0.3 0.919 113.4 46.2 -62.1 -45.8 7.2 23.5 37.1 116 117 A R H <>S+ 0 0 58 -4,-3.1 5,-2.0 2,-0.2 4,-0.3 0.904 112.6 48.6 -67.3 -40.2 9.5 25.9 35.3 117 118 A L H ><5S+ 0 0 17 -4,-2.6 3,-1.2 -5,-0.2 -1,-0.2 0.913 111.5 52.8 -63.7 -37.7 12.6 23.9 36.1 118 119 A S H 3<5S+ 0 0 0 -4,-2.2 -93,-2.5 -5,-0.3 -2,-0.2 0.853 109.9 47.5 -63.2 -35.4 10.7 20.9 34.9 119 120 A E T 3<5S- 0 0 84 -4,-1.8 -1,-0.3 2,-0.2 -2,-0.2 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52.1-159.2 -53.3 113.7 2.7 37.6 52.3 150 151 A P S S+ 0 0 75 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.806 87.4 38.4 -64.3 -37.9 0.4 37.6 49.2 151 152 A Y S >> S+ 0 0 159 45,-0.2 4,-1.2 1,-0.2 3,-1.0 0.631 92.2 86.9 -93.5 -15.1 2.8 39.3 46.8 152 153 A b H 3> S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 3,-0.3 0.862 78.9 64.9 -52.1 -42.7 6.0 37.7 47.9 153 154 A P H 3> S+ 0 0 4 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.865 101.6 50.0 -50.9 -40.4 5.6 34.7 45.6 154 155 A Y H <> S+ 0 0 128 -3,-1.0 4,-2.0 2,-0.2 -2,-0.2 0.885 112.5 45.4 -68.2 -39.6 5.8 36.9 42.5 155 156 A A H X S+ 0 0 0 -4,-1.2 4,-2.3 -3,-0.3 5,-0.2 0.923 115.5 47.8 -67.9 -44.7 9.0 38.6 43.7 156 157 A V H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.922 110.6 51.7 -61.1 -46.3 10.5 35.2 44.7 157 158 A L H X S+ 0 0 28 -4,-2.7 4,-2.5 -5,-0.3 -1,-0.2 0.926 110.4 49.3 -56.8 -47.4 9.5 33.6 41.4 158 159 A L H X S+ 0 0 21 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.947 114.0 42.8 -57.8 -54.5 11.2 36.4 39.4 159 160 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.905 114.5 51.9 -61.6 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13.6 67.9 62.0 418 187 B D H 3> S+ 0 0 79 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.870 99.4 50.4 -63.4 -35.4 11.7 71.1 61.2 419 188 B I H <> S+ 0 0 9 -3,-1.1 4,-1.3 2,-0.2 -1,-0.2 0.877 108.8 51.8 -70.7 -35.3 11.5 70.1 57.5 420 189 B A H X>S+ 0 0 18 -4,-1.1 5,-2.9 -7,-0.2 4,-0.6 0.908 112.5 46.1 -65.5 -40.8 10.2 66.7 58.5 421 190 B D H ><5S+ 0 0 131 -4,-2.2 3,-0.6 3,-0.2 -2,-0.2 0.882 103.0 63.9 -68.5 -40.1 7.5 68.3 60.7 422 191 B K H 3<5S+ 0 0 137 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.890 115.1 31.2 -50.8 -43.9 6.6 70.9 58.0 423 192 B Y H 3<5S- 0 0 25 -4,-1.3 -1,-0.3 -3,-0.1 -2,-0.2 0.478 109.4-119.7 -95.7 -3.5 5.4 68.1 55.7 424 193 B G T <<5 - 0 0 38 -3,-0.6 2,-0.3 -4,-0.6 -3,-0.2 0.928 38.0-161.9 64.3 44.5 4.3 65.8 58.5 425 194 B V < + 0 0 22 -5,-2.9 -1,-0.2 1,-0.2 3,-0.1 -0.445 21.9 174.0 -64.3 120.6 6.7 63.1 57.4 426 195 B M + 0 0 169 -2,-0.3 2,-0.3 1,-0.3 -1,-0.2 0.714 68.1 9.0 -98.1 -28.0 5.7 59.7 58.9 427 196 B S S S- 0 0 61 2,-0.0 -1,-0.3 -51,-0.0 14,-0.2 -0.985 85.0 -83.5-150.8 158.2 8.3 57.7 57.0 428 197 B V S S+ 0 0 43 -2,-0.3 -45,-0.2 1,-0.1 -51,-0.1 -0.902 96.3 43.8-117.7 147.0 11.4 58.1 54.8 429 198 B P S S+ 0 0 4 0, 0.0 12,-2.5 0, 0.0 2,-0.4 0.453 72.6 160.2 -79.1 148.2 11.9 58.6 52.0 430 199 B S E -NO 376 440C 1 -54,-1.4 -54,-2.8 10,-0.2 2,-0.5 -0.997 25.2-148.7-129.5 135.2 9.2 61.2 51.6 431 200 B I E -NO 375 439C 0 8,-3.9 7,-3.0 -2,-0.4 8,-1.9 -0.919 14.1-177.8-115.6 123.7 9.4 63.6 48.7 432 201 B A E -NO 374 437C 0 -58,-2.5 -58,-3.1 -2,-0.5 2,-0.4 -0.890 6.3-166.1-111.7 145.1 8.2 67.1 48.7 433 202 B I E > S-NO 373 436C 2 3,-2.7 3,-1.2 -2,-0.4 -60,-0.2 -0.989 73.5 -10.8-134.8 124.1 8.4 69.3 45.6 434 203 B N T 3 S- 0 0 60 -62,-2.2 -61,-0.1 -2,-0.4 -1,-0.1 0.874 133.2 -48.9 55.3 41.1 7.9 73.0 45.7 435 204 B G T 3 S+ 0 0 32 -63,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.548 117.2 106.1 80.8 7.9 6.6 72.8 49.3 436 205 B Y E < S-O 433 0C 173 -3,-1.2 -3,-2.7 0, 0.0 2,-0.5 -0.980 71.8-126.3-124.5 129.1 4.1 70.0 48.8 437 206 B L E +O 432 0C 69 -2,-0.4 -5,-0.3 -5,-0.3 3,-0.1 -0.597 39.1 166.0 -68.5 120.3 4.6 66.4 49.8 438 207 B V E + 0 0 53 -7,-3.0 2,-0.3 -2,-0.5 -6,-0.2 0.606 55.4 19.8-114.3 -16.9 4.0 64.6 46.6 439 208 B F E -O 431 0C 52 -8,-1.9 -8,-3.9 2,-0.1 2,-0.6 -0.982 50.0-156.1-157.8 142.3 5.3 61.1 47.2 440 209 B V E S+O 430 0C 80 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.973 76.1 7.0-119.2 114.5 6.1 58.7 50.1 441 210 B G S S- 0 0 18 -12,-2.5 -2,-0.1 -2,-0.6 -10,-0.0 -0.809 110.8 -39.8 115.3-158.0 8.6 56.1 49.1 442 211 B V - 0 0 4 -2,-0.3 2,-0.1 -234,-0.1 -234,-0.1 -0.933 59.0-153.2-111.9 114.7 10.6 55.8 45.8 443 212 B P - 0 0 1 0, 0.0 -211,-0.2 0, 0.0 2,-0.1 -0.456 23.8-101.4 -84.9 159.6 8.7 56.6 42.7 444 213 B Y > - 0 0 39 -2,-0.1 4,-2.9 -213,-0.1 3,-0.3 -0.468 37.1-110.4 -73.4 151.7 9.3 55.3 39.2 445 214 B E H > S+ 0 0 2 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.893 116.4 49.1 -49.4 -51.0 11.2 57.7 36.9 446 215 B E H > S+ 0 0 89 -214,-0.6 4,-1.3 1,-0.2 -1,-0.2 0.864 113.4 47.0 -62.0 -36.4 8.3 58.4 34.6 447 216 B D H > S+ 0 0 69 -3,-0.3 4,-1.8 2,-0.2 3,-0.3 0.925 110.5 51.8 -70.5 -43.4 6.0 59.1 37.5 448 217 B F H X S+ 0 0 0 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.875 105.1 57.9 -59.2 -36.5 8.5 61.3 39.2 449 218 B L H X S+ 0 0 13 -4,-2.2 4,-3.2 -5,-0.3 -1,-0.2 0.887 103.2 52.2 -62.1 -38.6 8.8 63.2 35.9 450 219 B D H X S+ 0 0 83 -4,-1.3 4,-2.7 -3,-0.3 -1,-0.2 0.926 110.5 47.6 -63.2 -42.9 5.0 63.9 36.0 451 220 B Y H X S+ 0 0 70 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.902 114.2 47.8 -63.1 -41.4 5.4 65.4 39.5 452 221 B V H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.924 112.3 47.9 -65.9 -45.6 8.4 67.4 38.3 453 222 B K H X S+ 0 0 77 -4,-3.2 4,-2.5 1,-0.2 6,-0.2 0.919 113.6 48.3 -61.4 -44.1 6.6 68.7 35.2 454 223 B S H X>S+ 0 0 21 -4,-2.7 4,-2.3 -5,-0.2 5,-1.6 0.911 112.0 48.4 -63.6 -43.1 3.5 69.6 37.3 455 224 B A H <5S+ 0 0 17 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.906 111.8 50.1 -64.0 -40.8 5.6 71.4 39.9 456 225 B A H <5S+ 0 0 12 -4,-2.6 -87,-0.2 1,-0.2 -2,-0.2 0.914 116.9 41.0 -63.3 -42.1 7.4 73.2 37.1 457 226 B E H <5S- 0 0 126 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.742 101.5-133.5 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