==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-OCT-04 1XVQ . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR B.S.RHO,J.D.PEDELACQ,L.W.HUNG,J.M.HOLTON,D.VIGIL,S.I.KIM,M.S . 160 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 16.9 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 . 2 1.2 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 . 12 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 5 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 0 155 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.1 24.6 13.1 40.2 2 3 A Q - 0 0 192 3,-0.0 2,-0.3 1,-0.0 0, 0.0 -0.796 360.0-112.3-100.5 149.2 24.0 14.2 36.6 3 4 A I - 0 0 144 -2,-0.3 2,-1.1 1,-0.0 -1,-0.0 -0.648 14.0-135.7 -83.9 140.9 24.8 11.7 33.8 4 5 A T - 0 0 91 -2,-0.3 -1,-0.0 112,-0.0 2,-0.0 -0.845 34.5-149.3 -90.6 98.3 27.7 12.5 31.5 5 6 A L - 0 0 142 -2,-1.1 2,-0.7 111,-0.1 -3,-0.0 -0.269 11.5-112.8 -67.4 159.5 25.8 11.6 28.3 6 7 A R - 0 0 118 110,-0.2 -1,-0.1 111,-0.1 110,-0.1 -0.852 27.6-139.3-101.9 116.0 27.7 10.2 25.3 7 8 A G - 0 0 50 -2,-0.7 137,-0.2 2,-0.1 4,-0.1 -0.292 12.3-129.0 -68.1 154.4 27.8 12.4 22.3 8 9 A N S S+ 0 0 92 135,-0.1 136,-1.7 136,-0.1 2,-0.2 0.901 89.9 77.0 -70.5 -40.3 27.3 11.0 18.8 9 10 A A B S-A 143 0A 77 134,-0.2 2,-0.4 135,-0.1 134,-0.2 -0.529 82.1-131.6 -76.2 135.6 30.4 12.7 17.4 10 11 A I - 0 0 40 132,-2.2 2,-0.5 -2,-0.2 -2,-0.1 -0.727 23.4-171.7 -86.3 128.5 33.8 11.2 18.4 11 12 A N - 0 0 82 -2,-0.4 103,-2.9 104,-0.2 104,-0.6 -0.927 6.8-177.3-125.1 107.6 36.2 13.8 19.7 12 13 A T B -B 113 0B 17 -2,-0.5 101,-0.2 101,-0.3 99,-0.1 -0.497 38.9-108.1 -99.4 173.0 39.8 12.7 20.3 13 14 A V S S- 0 0 75 99,-2.3 2,-0.3 -2,-0.2 98,-0.1 0.598 89.0 -18.8 -73.4 -11.9 42.9 14.5 21.7 14 15 A G S S- 0 0 32 96,-0.6 2,-0.3 98,-0.3 -2,-0.2 -0.871 79.8 -54.2-166.5-161.1 44.6 14.7 18.4 15 16 A E - 0 0 174 -2,-0.3 96,-0.1 92,-0.1 3,-0.1 -0.770 46.4-115.5-101.9 143.2 45.2 13.7 14.8 16 17 A L - 0 0 25 -2,-0.3 94,-0.2 94,-0.2 93,-0.1 -0.365 52.6 -84.2 -66.3 155.6 45.8 10.2 13.5 17 18 A P - 0 0 17 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.376 54.6 -96.9 -67.0 143.2 49.3 9.9 12.0 18 19 A A > - 0 0 66 4,-0.1 3,-1.6 1,-0.1 117,-0.4 -0.312 35.7-110.4 -64.1 138.6 49.5 11.0 8.4 19 20 A V T 3 S+ 0 0 90 1,-0.2 117,-0.2 117,-0.1 -1,-0.1 -0.491 105.0 28.2 -66.4 131.6 49.3 8.4 5.6 20 21 A G T 3 S+ 0 0 53 115,-3.0 -1,-0.2 1,-0.4 116,-0.1 0.174 100.8 101.2 100.8 -15.4 52.7 8.0 4.0 21 22 A S S < S- 0 0 39 -3,-1.6 114,-3.4 1,-0.1 -1,-0.4 -0.633 86.6 -80.9-100.8 159.7 54.8 9.1 7.0 22 23 A P B -C 134 0C 98 0, 0.0 112,-0.3 0, 0.0 -1,-0.1 -0.306 52.5-109.6 -58.9 135.5 56.7 6.8 9.5 23 24 A A - 0 0 23 110,-2.7 3,-0.1 107,-0.1 86,-0.1 -0.428 39.7-101.2 -68.3 137.9 54.4 5.3 12.0 24 25 A P - 0 0 38 0, 0.0 -1,-0.1 0, 0.0 85,-0.0 -0.268 42.1-106.2 -57.8 142.4 55.0 6.8 15.5 25 26 A A - 0 0 69 -3,-0.1 2,-0.3 2,-0.0 83,-0.0 -0.286 42.3-169.2 -64.5 154.2 57.0 4.6 17.8 26 27 A F - 0 0 8 -3,-0.1 12,-2.4 2,-0.0 13,-0.3 -0.996 26.4-164.0-147.3 157.0 55.2 2.8 20.5 27 28 A T E +D 37 0D 76 -2,-0.3 10,-0.2 10,-0.2 78,-0.1 -0.733 26.6 173.8-137.9 83.1 55.8 0.8 23.6 28 29 A L E -D 36 0D 0 8,-2.5 8,-2.6 -2,-0.2 2,-0.5 -0.221 31.5-108.9 -83.7 175.4 52.6 -1.0 24.6 29 30 A T E -DE 35 99D 5 70,-2.5 70,-2.9 6,-0.2 6,-0.2 -0.943 30.2-149.6-114.3 132.1 52.2 -3.6 27.4 30 31 A G > - 0 0 1 4,-2.1 3,-2.2 -2,-0.5 68,-0.1 -0.293 35.0 -89.3 -92.5 177.7 51.7 -7.2 26.7 31 32 A G T 3 S+ 0 0 34 66,-0.3 58,-0.1 1,-0.3 67,-0.1 0.696 127.4 49.6 -58.9 -22.7 49.9 -10.1 28.6 32 33 A D T 3 S- 0 0 134 2,-0.0 -1,-0.3 53,-0.0 3,-0.1 0.214 119.4-108.7-101.3 13.8 53.1 -10.9 30.5 33 34 A L S < S+ 0 0 76 -3,-2.2 -2,-0.1 1,-0.2 2,-0.1 0.602 82.8 123.6 69.1 13.4 53.6 -7.3 31.5 34 35 A G - 0 0 28 1,-0.1 -4,-2.1 -5,-0.0 2,-0.3 -0.210 68.9 -84.9 -88.3-173.1 56.6 -7.0 29.2 35 36 A V E -D 29 0D 84 -6,-0.2 2,-0.7 -3,-0.1 -6,-0.2 -0.762 21.4-155.6-102.1 144.6 56.8 -4.4 26.4 36 37 A I E -D 28 0D 8 -8,-2.6 -8,-2.5 -2,-0.3 2,-0.3 -0.950 28.7-168.2-114.2 101.0 55.4 -4.7 22.9 37 38 A S E > -D 27 0D 23 -2,-0.7 3,-1.5 -10,-0.2 4,-0.3 -0.725 30.9-131.7 -96.4 143.9 57.7 -2.3 21.1 38 39 A S G > S+ 0 0 26 -12,-2.4 3,-1.5 -2,-0.3 -1,-0.1 0.783 107.5 67.0 -64.8 -23.4 57.2 -1.0 17.5 39 40 A D G > S+ 0 0 128 -13,-0.3 3,-1.5 1,-0.3 -1,-0.3 0.805 87.7 68.9 -66.6 -25.1 60.8 -2.0 16.8 40 41 A Q G < S+ 0 0 109 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.663 98.3 50.9 -65.5 -18.2 59.7 -5.6 17.2 41 42 A F G X S+ 0 0 24 -3,-1.5 3,-2.2 -4,-0.3 -1,-0.3 0.130 73.9 146.2-108.4 21.4 57.6 -5.4 14.0 42 43 A R T < S+ 0 0 226 -3,-1.5 90,-0.1 1,-0.3 3,-0.1 -0.323 74.5 14.9 -58.0 137.6 60.3 -4.0 11.8 43 44 A G T 3 S+ 0 0 56 88,-0.6 2,-0.4 1,-0.2 -1,-0.3 0.458 109.6 100.3 76.6 2.6 59.8 -5.3 8.2 44 45 A K S < S- 0 0 105 -3,-2.2 2,-0.2 86,-0.2 -1,-0.2 -0.912 74.9-118.0-122.3 144.7 56.3 -6.6 8.9 45 46 A S - 0 0 3 29,-0.4 31,-2.5 -2,-0.4 2,-0.4 -0.569 34.5-159.2 -76.6 145.4 52.9 -5.1 8.1 46 47 A V E -fG 76 129D 4 83,-2.7 83,-3.1 29,-0.2 2,-0.6 -0.993 15.3-157.0-133.5 133.8 50.9 -4.3 11.2 47 48 A L E -fG 77 128D 0 29,-2.9 31,-3.0 -2,-0.4 2,-0.8 -0.948 8.2-160.9-107.5 115.0 47.2 -3.8 11.8 48 49 A L E -fG 78 127D 0 79,-3.1 79,-2.2 -2,-0.6 2,-0.8 -0.894 7.6-170.0 -96.0 110.3 46.5 -1.7 14.9 49 50 A N E -fG 79 126D 0 29,-3.0 31,-2.0 -2,-0.8 2,-0.4 -0.899 14.4-160.8-105.5 104.6 42.8 -2.5 15.7 50 51 A I E +fG 80 125D 0 75,-2.5 75,-2.0 -2,-0.8 31,-0.2 -0.788 13.2 177.6-101.5 130.9 42.0 0.0 18.3 51 52 A F - 0 0 13 29,-2.7 71,-0.5 -2,-0.4 31,-0.5 -0.934 41.4-132.4-133.3 151.8 39.0 -0.2 20.7 52 53 A P S S- 0 0 22 0, 0.0 30,-0.4 0, 0.0 2,-0.3 0.905 101.2 -13.1 -64.6 -36.9 37.5 1.7 23.7 53 54 A S - 0 0 51 28,-0.1 27,-0.0 68,-0.1 35,-0.0 -0.947 44.3-168.8-162.8 143.4 37.4 -1.8 25.3 54 55 A V + 0 0 0 -2,-0.3 2,-1.4 -3,-0.2 38,-0.1 0.063 62.2 113.3-115.9 18.3 37.8 -5.4 24.3 55 56 A D + 0 0 91 36,-0.1 33,-0.1 35,-0.1 -1,-0.1 -0.656 49.3 104.8 -95.1 78.1 36.5 -6.5 27.7 56 57 A T S S- 0 0 49 -2,-1.4 -3,-0.0 2,-0.1 0, 0.0 -0.978 72.9-131.4-154.6 141.8 33.3 -8.1 26.4 57 58 A P S S+ 0 0 143 0, 0.0 2,-0.4 0, 0.0 -2,-0.0 0.573 85.6 96.4 -72.7 -5.1 32.1 -11.7 26.0 58 59 A V + 0 0 60 1,-0.0 2,-0.3 33,-0.0 34,-0.2 -0.723 47.1 177.4 -91.8 131.0 31.0 -10.6 22.5 59 60 A C - 0 0 38 -2,-0.4 5,-0.2 32,-0.1 -1,-0.0 -0.670 24.9-143.6-132.0 78.1 33.1 -11.1 19.4 60 61 A A >> - 0 0 53 -2,-0.3 4,-2.1 1,-0.2 3,-1.1 -0.041 16.2-127.4 -42.6 133.6 31.2 -9.9 16.4 61 62 A T H 3> S+ 0 0 109 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.857 111.5 64.1 -53.5 -33.1 31.8 -12.0 13.4 62 63 A S H 3> S+ 0 0 36 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.896 106.6 41.6 -58.2 -40.1 32.7 -8.7 11.6 63 64 A V H <> S+ 0 0 12 -3,-1.1 4,-2.7 2,-0.2 -2,-0.2 0.937 117.3 45.3 -73.2 -49.2 35.7 -8.3 14.0 64 65 A R H X S+ 0 0 121 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.941 114.1 49.9 -59.1 -49.7 36.8 -11.9 13.9 65 66 A T H X S+ 0 0 43 -4,-3.3 4,-2.6 -5,-0.2 5,-0.2 0.923 112.3 47.4 -55.8 -48.9 36.5 -12.1 10.1 66 67 A F H X S+ 0 0 4 -4,-1.7 4,-2.8 -5,-0.3 -1,-0.2 0.935 112.1 49.0 -59.6 -48.9 38.5 -8.9 9.7 67 68 A D H X S+ 0 0 7 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.880 112.6 49.2 -60.5 -37.2 41.2 -10.0 12.1 68 69 A E H X S+ 0 0 111 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.922 112.0 46.4 -70.5 -42.0 41.5 -13.3 10.3 69 70 A R H X S+ 0 0 147 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.929 113.4 50.6 -64.3 -42.7 41.7 -11.8 6.8 70 71 A A H <>S+ 0 0 0 -4,-2.8 5,-1.8 1,-0.2 3,-0.3 0.937 112.3 45.3 -60.2 -47.0 44.2 -9.3 8.0 71 72 A A H ><5S+ 0 0 28 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.852 110.1 56.7 -65.1 -33.9 46.4 -12.0 9.6 72 73 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.824 98.1 60.4 -66.9 -32.0 45.9 -14.0 6.4 73 74 A S T 3<5S- 0 0 37 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.559 128.3-100.5 -71.8 -6.9 47.3 -11.1 4.3 74 75 A G T < 5S+ 0 0 49 -3,-1.2 -29,-0.4 1,-0.3 2,-0.2 0.573 78.3 136.2 99.2 11.2 50.5 -11.6 6.4 75 76 A A < - 0 0 1 -5,-1.8 2,-0.5 -31,-0.1 -1,-0.3 -0.582 56.3-123.3 -92.5 154.2 50.0 -8.8 8.9 76 77 A T E -f 46 0D 11 -31,-2.5 -29,-2.9 -2,-0.2 2,-0.5 -0.843 30.4-147.4 -90.2 130.6 50.5 -8.9 12.7 77 78 A V E -fh 47 95D 0 17,-3.0 19,-2.7 -2,-0.5 2,-0.5 -0.891 14.9-172.3-105.6 125.2 47.3 -7.8 14.3 78 79 A L E -fh 48 96D 0 -31,-3.0 -29,-3.0 -2,-0.5 2,-0.9 -0.977 13.5-153.8-114.6 124.8 47.4 -5.9 17.6 79 80 A X E -fh 49 97D 8 17,-1.8 19,-2.5 -2,-0.5 2,-0.4 -0.879 25.6-165.0 -98.4 107.6 44.0 -5.3 19.4 80 81 A V E +fh 50 98D 0 -31,-2.0 -29,-2.7 -2,-0.9 2,-0.3 -0.791 21.5 138.9-102.2 131.2 44.9 -2.2 21.3 81 82 A S E - h 0 99D 0 17,-1.5 19,-2.5 -2,-0.4 20,-0.3 -0.960 60.1-105.9-157.1 173.0 42.9 -0.7 24.2 82 83 A K S S+ 0 0 46 -31,-0.5 17,-0.1 -30,-0.4 -29,-0.1 0.415 79.3 117.8 -86.5 1.3 43.2 0.9 27.6 83 84 A D S S- 0 0 23 15,-0.1 18,-0.4 1,-0.1 -2,-0.2 -0.369 76.5-104.8 -63.3 149.3 42.1 -2.3 29.3 84 85 A L >> - 0 0 78 1,-0.1 3,-1.2 16,-0.1 4,-0.7 -0.383 32.1-107.0 -71.0 158.3 44.7 -3.8 31.6 85 86 A P H >> S+ 0 0 2 0, 0.0 3,-1.2 0, 0.0 4,-0.6 0.870 118.4 64.0 -52.9 -39.1 46.6 -6.9 30.2 86 87 A F H 34 S+ 0 0 138 1,-0.3 3,-0.4 2,-0.2 -55,-0.0 0.841 106.2 42.6 -54.9 -38.0 44.6 -9.0 32.7 87 88 A A H X4 S+ 0 0 27 -3,-1.2 3,-0.8 1,-0.2 -1,-0.3 0.533 98.0 74.3 -88.9 -7.9 41.3 -8.2 31.0 88 89 A Q H X< S+ 0 0 4 -3,-1.2 3,-1.2 -4,-0.7 -1,-0.2 0.631 76.1 75.8 -82.5 -12.3 42.4 -8.5 27.4 89 90 A K T 3< S+ 0 0 141 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.1 0.560 84.8 69.7 -72.9 -7.2 42.6 -12.3 27.3 90 91 A R T < S+ 0 0 62 -3,-0.8 2,-0.3 -36,-0.0 -1,-0.2 0.604 78.2 97.4 -87.1 -11.8 38.8 -12.3 27.1 91 92 A F < 0 0 30 -3,-1.2 -32,-0.1 -4,-0.1 -36,-0.1 -0.611 360.0 360.0 -86.8 138.3 38.6 -10.9 23.6 92 93 A C 0 0 64 -2,-0.3 -33,-0.1 -34,-0.2 -28,-0.0 0.291 360.0 360.0 15.6 360.0 38.1 -13.0 20.5 93 ! 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 94 100 A N 0 0 146 0, 0.0 -17,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 38.6 49.8 -13.5 14.7 95 101 A V E + h 0 77D 68 -19,-0.2 -17,-0.2 -17,-0.0 -19,-0.1 -0.974 360.0 156.7-128.3 116.5 46.9 -11.8 16.5 96 102 A M E - h 0 78D 77 -19,-2.7 -17,-1.8 -2,-0.4 2,-0.2 -0.986 38.0-115.4-144.1 152.0 47.5 -10.5 20.0 97 103 A P E - h 0 79D 40 0, 0.0 2,-0.4 0, 0.0 -66,-0.3 -0.501 27.0-171.2 -81.9 151.3 46.1 -7.9 22.5 98 104 A A E - h 0 80D 0 -19,-2.5 -17,-1.5 -2,-0.2 2,-0.4 -0.989 12.5-140.9-144.8 136.7 48.2 -5.0 23.7 99 105 A S E -Eh 29 81D 0 -70,-2.9 -70,-2.5 -2,-0.4 3,-0.3 -0.828 11.8-165.8-105.6 136.5 47.4 -2.6 26.4 100 106 A A > + 0 0 0 -19,-2.5 3,-1.2 -2,-0.4 6,-0.2 0.113 53.4 120.6 -99.5 19.2 48.1 1.2 26.4 101 107 A F T 3 S+ 0 0 73 -18,-0.4 -1,-0.2 -20,-0.3 -19,-0.1 0.776 85.2 23.4 -60.1 -27.2 47.4 1.6 30.2 102 108 A R T 3 S+ 0 0 138 -3,-0.3 2,-0.3 -73,-0.0 -1,-0.2 0.070 113.2 66.2-129.6 31.5 50.9 2.9 30.9 103 109 A D S < S- 0 0 21 -3,-1.2 3,-0.4 -74,-0.0 -75,-0.1 -0.886 81.9-106.4-143.6 173.3 52.3 4.4 27.7 104 110 A S S >> S+ 0 0 55 -2,-0.3 4,-2.8 1,-0.2 3,-0.9 0.302 74.8 117.0 -87.6 10.6 51.6 7.3 25.4 105 111 A F H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 6,-0.3 0.862 74.3 53.2 -45.8 -50.5 50.1 5.3 22.5 106 112 A G H 34>S+ 0 0 0 -3,-0.4 5,-2.2 -6,-0.2 6,-1.6 0.857 116.0 38.1 -58.3 -36.7 46.7 7.1 22.7 107 113 A E H X45S+ 0 0 95 -3,-0.9 3,-0.7 3,-0.2 -1,-0.2 0.879 115.4 52.2 -81.2 -39.8 48.2 10.6 22.5 108 114 A D H 3<5S+ 0 0 76 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.825 117.2 39.6 -65.5 -32.5 50.9 9.7 20.0 109 115 A Y T 3<5S- 0 0 0 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.389 108.6-125.2 -96.8 2.3 48.3 8.2 17.7 110 116 A G T < 5S+ 0 0 1 -3,-0.7 -96,-0.6 -5,-0.2 -3,-0.2 0.795 77.9 113.3 61.8 31.7 45.7 10.9 18.4 111 117 A V < + 0 0 0 -5,-2.2 12,-3.0 -6,-0.3 -4,-0.2 0.525 30.3 116.7-113.3 -4.5 43.0 8.4 19.4 112 118 A T B S-J 122 0E 7 -6,-1.6 -99,-2.3 10,-0.2 2,-0.3 -0.456 71.8-116.7 -65.5 131.9 42.4 9.0 23.1 113 119 A I B -B 12 0B 14 8,-3.2 7,-2.8 5,-0.3 -101,-0.3 -0.562 25.0-159.5 -70.9 131.4 38.8 10.1 23.6 114 120 A A + 0 0 48 -103,-2.9 2,-0.3 -2,-0.3 -102,-0.1 0.716 60.1 9.3 -89.5 -24.3 38.8 13.7 25.0 115 121 A D S S+ 0 0 80 -104,-0.6 3,-0.4 3,-0.1 -104,-0.2 -0.877 87.2 50.8-146.6 178.5 35.4 14.1 26.6 116 122 A G S > S- 0 0 30 -2,-0.3 3,-1.9 1,-0.2 -110,-0.2 -0.149 101.6 -45.8 82.5 179.3 32.2 12.3 27.6 117 123 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.2 0, 0.0 -111,-0.1 0.732 137.9 52.3 -59.4 -23.0 31.8 9.1 29.7 118 124 A M T > S+ 0 0 43 -3,-0.4 3,-2.2 2,-0.1 -5,-0.3 0.187 76.1 145.4 -99.7 13.5 34.5 7.4 27.7 119 125 A A T < + 0 0 52 -3,-1.9 -5,-0.2 1,-0.2 3,-0.1 -0.257 68.4 24.0 -51.8 137.7 37.1 10.1 28.2 120 126 A G T 3 S+ 0 0 38 -7,-2.8 -1,-0.2 1,-0.4 2,-0.2 0.224 99.3 103.2 90.6 -19.7 40.6 8.5 28.5 121 127 A L S < S- 0 0 56 -3,-2.2 -8,-3.2 -8,-0.1 -1,-0.4 -0.508 82.0 -99.2 -87.6 166.0 39.7 5.3 26.6 122 128 A L B -J 112 0E 0 -71,-0.5 -10,-0.2 -70,-0.3 -40,-0.1 -0.720 36.2-119.5 -89.1 138.6 40.9 4.9 23.0 123 129 A A - 0 0 1 -12,-3.0 2,-0.3 -2,-0.4 -1,-0.1 -0.363 38.6 -88.3 -73.1 154.2 38.4 5.6 20.2 124 130 A R S S+ 0 0 39 17,-0.1 17,-1.7 -73,-0.1 2,-0.3 -0.439 73.5 141.2 -61.2 124.0 37.4 2.9 17.7 125 131 A A E -GI 50 140D 0 -75,-2.0 -75,-2.5 -2,-0.3 2,-0.4 -0.990 43.3-139.1-162.5 162.4 40.0 3.2 15.0 126 132 A I E -GI 49 139D 0 13,-2.3 13,-1.8 -2,-0.3 2,-0.4 -0.998 15.2-179.8-133.0 130.7 42.2 1.4 12.5 127 133 A V E -GI 48 138D 0 -79,-2.2 -79,-3.1 -2,-0.4 2,-0.5 -0.994 10.1-160.5-130.6 127.5 45.7 2.1 11.6 128 134 A V E -GI 47 137D 0 9,-2.8 8,-3.3 -2,-0.4 9,-1.3 -0.928 2.7-161.8-109.4 127.0 47.7 0.1 9.1 129 135 A I E -GI 46 135D 15 -83,-3.1 -83,-2.7 -2,-0.5 6,-0.2 -0.949 18.6-132.4-108.0 123.5 51.4 0.2 9.1 130 136 A G > - 0 0 1 4,-3.0 3,-2.5 -2,-0.5 -86,-0.2 -0.262 26.3-105.7 -70.5 162.6 53.1 -1.0 6.0 131 137 A A T 3 S+ 0 0 28 29,-2.2 -88,-0.6 1,-0.3 -1,-0.1 0.765 121.7 63.5 -59.2 -23.6 56.1 -3.4 6.0 132 138 A D T 3 S- 0 0 115 28,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.459 119.7-110.0 -80.6 -0.2 58.2 -0.4 5.2 133 139 A G S < S+ 0 0 36 -3,-2.5 -110,-2.7 1,-0.3 2,-0.2 0.334 78.9 120.3 91.7 -7.9 57.3 1.2 8.4 134 140 A N B S-C 22 0C 51 -112,-0.3 -4,-3.0 1,-0.1 2,-0.3 -0.607 74.6 -99.8 -92.1 152.7 55.1 4.0 7.0 135 141 A V E -I 129 0D 2 -114,-3.4 -115,-3.0 -117,-0.4 -6,-0.3 -0.547 39.1-179.0 -67.6 125.9 51.4 4.5 7.9 136 142 A A E - 0 0 27 -8,-3.3 2,-0.3 1,-0.3 -7,-0.2 0.682 61.1 -2.7-100.3 -22.7 49.5 3.0 5.0 137 143 A Y E -I 128 0D 40 -9,-1.3 -9,-2.8 -119,-0.1 -1,-0.3 -0.942 57.1-170.6-168.3 143.4 45.9 3.8 6.0 138 144 A T E +I 127 0D 42 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.982 6.1 177.1-140.7 151.0 43.9 5.3 8.9 139 145 A E E -I 126 0D 28 -13,-1.8 -13,-2.3 -2,-0.3 2,-0.7 -0.846 9.1-169.7-151.3 118.0 40.3 5.5 9.9 140 146 A L E -I 125 0D 47 -2,-0.3 -15,-0.2 -15,-0.2 -130,-0.1 -0.950 37.4-123.2-103.9 110.6 39.1 7.2 13.1 141 147 A V - 0 0 2 -17,-1.7 -17,-0.1 -2,-0.7 -2,-0.0 -0.396 20.0-150.3 -59.4 118.7 35.5 6.1 13.1 142 148 A P S S+ 0 0 63 0, 0.0 -132,-2.2 0, 0.0 2,-0.3 0.690 70.9 42.6 -65.0 -25.1 33.6 9.5 13.3 143 149 A E B > S-A 9 0A 83 -134,-0.2 3,-1.3 1,-0.1 -134,-0.2 -0.939 79.8-119.6-129.2 155.2 30.5 8.4 15.2 144 150 A I T 3 S+ 0 0 54 -136,-1.7 -1,-0.1 -2,-0.3 -135,-0.1 0.842 109.6 37.6 -57.2 -43.2 29.8 6.1 18.1 145 151 A A T 3 S+ 0 0 95 -137,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.016 89.8 114.4-103.1 31.3 27.6 3.5 16.4 146 152 A Q < - 0 0 74 -3,-1.3 -5,-0.1 -5,-0.0 -3,-0.0 -0.814 61.8-131.4-102.6 139.1 29.4 3.4 13.0 147 153 A E - 0 0 120 -2,-0.4 -2,-0.1 1,-0.1 -4,-0.0 -0.679 31.8-104.7 -87.3 142.1 31.2 0.2 11.9 148 154 A P - 0 0 9 0, 0.0 2,-1.8 0, 0.0 3,-0.2 -0.212 32.4-106.1 -63.0 154.8 34.8 0.6 10.6 149 155 A N > + 0 0 77 1,-0.2 4,-1.6 2,-0.1 5,-0.2 -0.613 46.2 172.2 -81.9 85.7 35.4 0.4 6.8 150 156 A Y H > S+ 0 0 27 -2,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.835 70.7 59.5 -64.6 -34.1 37.0 -3.0 6.9 151 157 A E H > S+ 0 0 163 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.925 106.5 45.2 -61.9 -46.8 37.1 -3.3 3.1 152 158 A A H > S+ 0 0 30 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.888 112.1 52.3 -65.4 -40.2 39.3 -0.2 2.6 153 159 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.908 109.0 50.9 -62.5 -40.9 41.6 -1.2 5.4 154 160 A L H X S+ 0 0 44 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.880 107.8 52.0 -66.1 -36.6 42.1 -4.7 3.8 155 161 A A H X S+ 0 0 70 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.895 112.3 46.0 -66.6 -37.9 42.9 -3.1 0.4 156 162 A A H X S+ 0 0 18 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.886 113.0 50.6 -69.6 -37.5 45.5 -1.0 2.1 157 163 A L H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 4,-0.3 0.936 109.1 50.5 -63.8 -46.9 46.8 -4.0 4.0 158 164 A G H >< S+ 0 0 52 -4,-3.1 3,-0.6 1,-0.2 -1,-0.2 0.833 107.3 56.1 -60.2 -30.8 47.0 -6.0 0.8 159 165 A A H 3< S+ 0 0 83 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.677 116.0 33.1 -76.4 -17.9 49.0 -3.2 -0.8 160 166 A T T << 0 0 38 -3,-1.1 -29,-2.2 -4,-0.7 -1,-0.2 0.075 360.0 360.0-129.5 25.6 51.8 -3.1 1.8 161 167 A S < 0 0 90 -3,-0.6 -87,-0.1 -4,-0.3 -86,-0.1 -0.201 360.0 360.0 -51.9 360.0 52.1 -6.7 3.0