==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-JUL-08 3DVW . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS MC58; . AUTHOR C.LAFAYE,L.SERRE . 191 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9882.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 6.3 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 1 0.5 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 . 11 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 42.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 0 0 0 2 0 0 0 2 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 0 1 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 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 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 23 A P 0 0 161 0, 0.0 2,-0.2 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -10.1 53.7 25.7 -7.4 2 24 A A - 0 0 92 2,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.580 360.0 -10.0 -77.7 148.6 50.2 25.6 -8.8 3 25 A G S S+ 0 0 40 -2,-0.2 2,-0.4 2,-0.1 6,-0.1 -0.326 120.8 16.2 70.1-137.7 47.5 24.7 -6.3 4 26 A L + 0 0 46 -2,-0.1 2,-0.4 175,-0.1 -2,-0.1 -0.592 59.9 177.7 -81.8 126.5 48.3 23.4 -2.9 5 27 A V >>> - 0 0 33 -2,-0.4 3,-2.2 -4,-0.1 4,-1.8 -0.964 29.2-127.2-129.4 115.5 51.8 23.9 -1.6 6 28 A E B 345S+a 10 0A 126 -2,-0.4 5,-0.2 1,-0.3 -2,-0.0 -0.347 97.1 20.0 -63.5 131.4 52.6 22.7 1.9 7 29 A G T 345S+ 0 0 57 3,-3.0 -1,-0.3 -2,-0.1 4,-0.1 0.236 124.2 59.3 90.5 -11.8 54.2 25.5 3.9 8 30 A Q T <45S+ 0 0 137 -3,-2.2 -2,-0.2 2,-0.4 3,-0.1 0.796 123.9 1.0-110.1 -63.1 52.8 28.2 1.6 9 31 A N T <5S+ 0 0 37 -4,-1.8 157,-2.4 1,-0.2 2,-0.3 0.507 134.2 17.6-110.3 -7.5 49.0 28.1 1.4 10 32 A Y E < -aB 6 165A 20 -5,-1.0 -3,-3.0 155,-0.3 -2,-0.4 -0.979 59.0-161.1-150.5 159.5 48.4 25.3 3.8 11 33 A T E - B 0 164A 42 153,-1.9 153,-2.7 -2,-0.3 2,-0.5 -0.900 24.9-117.4-130.3 164.8 50.2 23.4 6.6 12 34 A V E - B 0 163A 57 -2,-0.3 151,-0.2 151,-0.2 150,-0.1 -0.903 29.0-121.8-106.6 129.3 49.4 20.0 8.2 13 35 A L - 0 0 42 149,-2.7 136,-0.0 -2,-0.5 145,-0.0 -0.359 8.4-136.7 -64.8 146.2 48.5 19.8 11.8 14 36 A A S S+ 0 0 114 1,-0.3 -1,-0.1 -2,-0.0 148,-0.0 0.822 100.0 28.5 -68.4 -33.7 50.7 17.6 14.1 15 37 A N S S- 0 0 88 134,-0.1 -1,-0.3 146,-0.1 2,-0.0 -0.973 90.9-131.9-132.1 115.8 47.6 16.3 15.7 16 38 A P - 0 0 73 0, 0.0 146,-0.2 0, 0.0 145,-0.1 -0.355 17.1-123.1 -72.3 148.0 44.4 16.1 13.7 17 39 A I - 0 0 4 144,-2.5 -4,-0.0 1,-0.0 128,-0.0 -0.797 32.1-112.4 -87.5 122.8 41.1 17.5 15.1 18 40 A P - 0 0 95 0, 0.0 2,-0.2 0, 0.0 143,-0.1 -0.306 32.6-125.1 -54.7 131.7 38.4 14.8 15.1 19 41 A Q - 0 0 41 141,-0.1 3,-0.1 1,-0.1 6,-0.0 -0.553 5.7-135.1 -75.6 149.0 35.6 15.7 12.7 20 42 A Q S S+ 0 0 107 -2,-0.2 2,-0.5 1,-0.2 -1,-0.1 0.869 93.0 41.8 -70.1 -38.6 32.1 15.9 13.9 21 43 A Q S > S- 0 0 81 -3,-0.0 3,-1.2 3,-0.0 -1,-0.2 -0.947 83.0-137.8-119.0 115.5 30.6 14.0 11.0 22 44 A A T 3 S+ 0 0 102 -2,-0.5 3,-0.1 1,-0.2 -2,-0.0 -0.353 86.3 22.8 -70.5 145.5 32.3 10.9 9.7 23 45 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.2 -2,-0.0 2,-0.2 0.514 105.9 96.1 78.0 4.3 32.5 10.5 5.9 24 46 A K S < S- 0 0 60 -3,-1.2 2,-0.6 164,-0.0 -1,-0.3 -0.636 79.7-109.5-114.0 174.4 32.1 14.2 5.2 25 47 A V E -c 56 0A 0 30,-2.7 32,-1.5 -2,-0.2 2,-0.4 -0.945 35.2-155.3-109.2 108.9 34.5 17.0 4.6 26 48 A E E -c 57 0A 0 -2,-0.6 134,-2.8 30,-0.2 2,-0.5 -0.702 13.1-164.4 -88.3 137.2 34.6 19.4 7.5 27 49 A V E -cD 58 159A 0 30,-2.4 32,-2.9 -2,-0.4 2,-0.5 -0.985 18.7-166.8-114.9 114.2 35.7 23.1 7.3 28 50 A L E -cD 59 158A 0 130,-3.2 130,-2.8 -2,-0.5 2,-0.5 -0.911 7.5-168.1-111.3 121.6 36.4 24.2 10.9 29 51 A E E -cD 60 157A 1 30,-2.8 32,-2.4 -2,-0.5 2,-0.5 -0.956 6.4-160.9-110.0 120.3 36.8 27.8 11.8 30 52 A F E +cD 61 156A 0 126,-3.1 126,-2.0 -2,-0.5 2,-0.3 -0.845 33.0 152.9 -89.1 133.3 38.2 28.9 15.2 31 53 A F E -c 62 0A 4 30,-2.0 32,-2.4 -2,-0.5 2,-0.3 -0.887 39.4-134.9-149.0 171.1 37.2 32.5 15.9 32 54 A G > - 0 0 0 -2,-0.3 3,-1.6 30,-0.2 6,-0.2 -0.995 17.4-137.9-134.8 141.5 36.4 35.1 18.5 33 55 A Y T 3 S+ 0 0 2 -2,-0.3 66,-0.3 1,-0.3 65,-0.2 0.701 106.0 56.3 -69.2 -19.5 33.5 37.5 18.4 34 56 A F T 3 S+ 0 0 66 64,-0.1 -1,-0.3 65,-0.1 61,-0.0 0.480 84.9 107.2 -80.8 -7.8 35.8 40.3 19.5 35 57 A C <> - 0 0 14 -3,-1.6 4,-2.3 1,-0.2 5,-0.2 -0.657 54.9-160.7 -92.2 114.4 38.2 39.8 16.6 36 58 A P H > S+ 0 0 73 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.874 95.6 51.5 -57.0 -37.8 38.3 42.4 13.8 37 59 A H H > S+ 0 0 120 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.895 109.6 49.8 -67.0 -40.6 39.9 39.9 11.4 38 60 A C H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.892 109.0 53.3 -60.3 -39.1 37.3 37.3 12.2 39 61 A A H < S+ 0 0 22 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.846 111.3 46.0 -67.3 -32.8 34.6 40.0 11.6 40 62 A H H X S+ 0 0 126 -4,-1.7 4,-0.6 -5,-0.2 -2,-0.2 0.864 112.3 49.1 -77.2 -36.8 36.1 40.7 8.2 41 63 A L H >X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 3,-0.6 0.838 96.3 78.9 -64.0 -33.6 36.5 37.0 7.2 42 64 A E H 3X S+ 0 0 17 -4,-1.9 4,-2.9 1,-0.3 5,-0.3 0.855 92.5 42.7 -51.9 -54.1 32.9 36.4 8.2 43 65 A P H 3> S+ 0 0 79 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.844 117.4 48.8 -62.0 -30.9 31.0 37.8 5.1 44 66 A V H < S+ 0 0 168 -4,-1.7 3,-1.0 -5,-0.3 4,-0.4 0.950 113.6 48.6 -60.0 -49.4 29.1 33.7 1.3 48 70 A H H >< S+ 0 0 30 -4,-2.4 3,-2.1 1,-0.2 4,-0.3 0.874 100.7 64.1 -60.5 -38.5 31.5 30.9 0.3 49 71 A A H >< S+ 0 0 23 -4,-2.6 3,-1.3 1,-0.3 -1,-0.2 0.763 89.6 68.5 -63.2 -21.9 29.8 28.3 2.5 50 72 A K T << S+ 0 0 149 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.762 96.3 55.0 -64.2 -23.0 26.7 28.6 0.4 51 73 A S T < S+ 0 0 70 -3,-2.1 -1,-0.2 -4,-0.4 -2,-0.2 0.442 83.1 121.2 -87.4 -4.1 28.6 27.0 -2.5 52 74 A F < - 0 0 29 -3,-1.3 6,-0.0 -4,-0.3 -3,-0.0 -0.338 65.3-117.6 -62.3 144.3 29.5 24.0 -0.4 53 75 A K > - 0 0 136 1,-0.1 3,-2.0 4,-0.0 -1,-0.1 -0.239 32.3 -98.0 -72.6 167.6 28.4 20.6 -1.6 54 76 A D T 3 S+ 0 0 160 1,-0.3 -1,-0.1 -30,-0.0 -2,-0.1 0.670 123.5 54.8 -67.6 -17.3 26.0 18.4 0.4 55 77 A D T 3 S+ 0 0 44 -31,-0.1 -30,-2.7 2,-0.0 2,-0.3 0.281 99.3 76.9 -95.4 7.2 28.9 16.4 1.9 56 78 A M E < +c 25 0A 18 -3,-2.0 2,-0.3 -32,-0.2 -30,-0.2 -0.865 56.9 178.0-113.9 153.4 30.7 19.5 3.2 57 79 A Y E -c 26 0A 26 -32,-1.5 -30,-2.4 -2,-0.3 2,-0.6 -0.993 28.1-124.2-152.3 153.0 29.8 21.6 6.3 58 80 A L E -c 27 0A 54 -2,-0.3 2,-0.4 -32,-0.2 -30,-0.2 -0.897 26.2-171.6 -99.9 116.4 31.1 24.6 8.2 59 81 A R E -c 28 0A 14 -32,-2.9 -30,-2.8 -2,-0.6 2,-0.4 -0.904 5.4-163.0-102.0 137.0 31.8 24.0 11.9 60 82 A T E -c 29 0A 23 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.927 9.5-177.6-124.1 143.8 32.7 26.9 14.1 61 83 A E E -c 30 0A 14 -32,-2.4 -30,-2.0 -2,-0.4 2,-0.4 -0.984 21.5-136.0-138.3 131.0 34.3 27.0 17.5 62 84 A H E -c 31 0A 0 -2,-0.4 -30,-0.2 -32,-0.2 84,-0.2 -0.709 28.5-120.4 -84.8 132.7 34.9 30.1 19.7 63 85 A V - 0 0 0 -32,-2.4 2,-0.4 -2,-0.4 80,-0.2 -0.339 16.7-152.3 -66.8 153.2 38.4 30.1 21.2 64 86 A V + 0 0 4 78,-0.4 3,-0.1 79,-0.2 83,-0.0 -0.919 28.9 156.8-129.6 101.9 38.6 30.2 25.0 65 87 A W + 0 0 105 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.415 69.7 14.2-105.4 -6.0 41.9 32.0 26.1 66 88 A Q S > S- 0 0 113 1,-0.0 3,-1.7 0, 0.0 4,-0.4 -0.955 84.1-100.6-162.3 160.9 40.7 33.0 29.6 67 89 A K G > S+ 0 0 169 1,-0.3 3,-1.3 -2,-0.3 4,-0.3 0.823 118.1 59.8 -58.2 -33.4 37.9 32.2 32.0 68 90 A E G > S+ 0 0 98 1,-0.3 3,-0.8 2,-0.1 4,-0.4 0.742 94.7 65.2 -68.8 -20.9 36.0 35.4 31.1 69 91 A M G <> S+ 0 0 17 -3,-1.7 4,-2.1 1,-0.2 3,-0.4 0.618 77.5 83.8 -79.9 -12.0 35.8 34.3 27.5 70 92 A L H <> S+ 0 0 46 -3,-1.3 4,-2.5 -4,-0.4 -1,-0.2 0.828 84.6 60.7 -59.3 -32.2 33.6 31.2 28.3 71 93 A T H <> S+ 0 0 25 -3,-0.8 4,-2.0 -4,-0.3 -1,-0.2 0.918 105.8 45.0 -61.1 -43.3 30.6 33.6 28.2 72 94 A L H > S+ 0 0 5 -3,-0.4 4,-2.4 -4,-0.4 -2,-0.2 0.872 112.3 52.7 -69.0 -38.5 31.4 34.4 24.5 73 95 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.886 108.1 50.4 -60.3 -40.2 31.9 30.7 23.8 74 96 A R H X S+ 0 0 48 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.866 109.6 51.5 -67.4 -36.9 28.5 29.9 25.4 75 97 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.936 109.5 49.6 -59.3 -45.4 27.0 32.6 23.1 76 98 A A H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.924 111.4 49.7 -60.7 -44.0 28.6 31.0 20.1 77 99 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.924 109.5 51.2 -58.1 -46.7 27.2 27.6 21.3 78 100 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.4 0.882 110.0 49.4 -62.0 -40.9 23.7 29.1 21.7 79 101 A V H X S+ 0 0 2 -4,-2.4 4,-2.3 2,-0.2 5,-0.4 0.937 112.0 47.9 -62.1 -46.8 23.8 30.6 18.2 80 102 A D H < S+ 0 0 51 -4,-2.3 4,-0.2 -5,-0.2 -2,-0.2 0.876 115.2 47.6 -64.4 -37.0 24.9 27.3 16.7 81 103 A M H < S+ 0 0 41 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.971 131.0 7.7 -61.7 -56.2 22.2 25.5 18.7 82 104 A A H < S+ 0 0 28 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.502 99.5 85.9-119.9 -8.6 19.2 27.6 17.9 83 105 A A >< + 0 0 5 -4,-2.3 3,-2.3 -5,-0.4 39,-0.3 0.743 61.2 167.6 -75.1 -19.0 19.8 30.4 15.3 84 106 A A G > + 0 0 56 -5,-0.4 3,-1.6 1,-0.3 -1,-0.2 -0.143 66.2 6.2 51.7-124.6 18.9 27.9 12.5 85 107 A D G 3 S+ 0 0 173 1,-0.3 -1,-0.3 2,-0.1 4,-0.1 0.488 134.0 54.8 -75.9 0.9 18.4 29.5 9.1 86 108 A S G <> + 0 0 40 -3,-2.3 4,-2.4 1,-0.1 -1,-0.3 0.066 68.6 112.9-114.8 22.4 19.5 32.9 10.5 87 109 A K H <> S+ 0 0 54 -3,-1.6 4,-2.8 1,-0.2 5,-0.2 0.905 78.0 52.8 -63.5 -40.2 22.9 31.9 12.0 88 110 A D H > S+ 0 0 58 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.925 110.6 47.5 -60.1 -43.9 24.7 34.1 9.4 89 111 A V H > S+ 0 0 60 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.913 112.0 51.1 -60.3 -44.7 22.6 37.1 10.4 90 112 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.951 110.7 46.4 -60.0 -50.2 23.2 36.3 14.1 91 113 A N H X S+ 0 0 16 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.920 112.2 51.5 -62.3 -40.2 27.0 36.1 13.7 92 114 A S H X S+ 0 0 69 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.924 110.6 48.4 -59.6 -46.6 27.0 39.3 11.7 93 115 A H H X S+ 0 0 65 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.901 114.2 47.2 -57.9 -44.4 24.9 41.1 14.4 94 116 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.924 110.6 49.3 -70.6 -46.7 27.3 39.8 17.1 95 117 A F H X S+ 0 0 6 -4,-2.8 4,-3.0 1,-0.2 5,-0.5 0.921 114.7 46.1 -56.2 -45.0 30.6 40.7 15.4 96 118 A D H X>S+ 0 0 63 -4,-2.2 5,-1.9 -5,-0.2 4,-1.6 0.901 109.5 54.9 -69.5 -37.4 29.2 44.2 14.7 97 119 A A H <5S+ 0 0 0 -4,-2.5 6,-2.7 3,-0.2 -1,-0.2 0.924 119.8 31.9 -54.8 -48.1 28.0 44.6 18.3 98 120 A M H <5S+ 0 0 22 -4,-2.3 4,-0.4 4,-0.2 -2,-0.2 0.945 126.3 37.3 -80.3 -48.1 31.5 43.8 19.7 99 121 A V H <5S+ 0 0 27 -4,-3.0 -3,-0.2 -66,-0.3 -2,-0.1 0.866 133.0 18.0 -78.7 -38.0 33.8 45.2 17.0 100 122 A N T <5S+ 0 0 105 -4,-1.6 -3,-0.2 -5,-0.5 -2,-0.1 0.777 130.3 39.0-106.9 -32.3 32.0 48.4 16.0 101 123 A Q S + 0 0 134 -2,-0.2 3,-2.0 1,-0.2 7,-0.3 -0.464 42.6 159.0 -88.5 69.6 30.2 44.2 26.2 105 127 A L T 3 + 0 0 0 -2,-1.9 -1,-0.2 1,-0.3 6,-0.1 0.606 64.4 76.3 -68.5 -10.6 28.6 40.9 25.3 106 128 A Q T 3 S+ 0 0 77 -3,-0.2 -1,-0.3 4,-0.1 -35,-0.2 0.626 79.7 83.4 -71.7 -13.0 31.2 39.1 27.4 107 129 A N S X> S- 0 0 73 -3,-2.0 4,-2.8 1,-0.1 3,-0.8 -0.838 78.0-147.3 -91.5 111.4 29.1 40.3 30.4 108 130 A P H 3> S+ 0 0 46 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.814 97.0 55.5 -50.1 -34.6 26.3 37.8 30.8 109 131 A E H 3> S+ 0 0 127 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.889 112.8 41.1 -66.7 -39.4 23.9 40.5 32.1 110 132 A V H <> S+ 0 0 48 -3,-0.8 4,-2.5 -6,-0.3 -1,-0.2 0.917 115.8 52.6 -68.6 -43.5 24.5 42.6 28.9 111 133 A L H X S+ 0 0 0 -4,-2.8 4,-3.0 -7,-0.3 5,-0.2 0.905 107.4 48.2 -62.6 -45.3 24.4 39.5 26.8 112 134 A K H X S+ 0 0 63 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.921 114.0 47.3 -65.9 -41.9 21.0 38.1 28.0 113 135 A K H X S+ 0 0 140 -4,-1.3 4,-1.0 -5,-0.2 -1,-0.2 0.936 113.7 48.8 -60.4 -48.2 19.3 41.5 27.6 114 136 A W H >< S+ 0 0 23 -4,-2.5 3,-0.6 1,-0.2 4,-0.2 0.909 110.4 50.0 -62.6 -45.5 20.8 41.9 24.1 115 137 A L H >< S+ 0 0 0 -4,-3.0 3,-2.0 1,-0.2 -1,-0.2 0.918 105.7 56.7 -58.9 -42.7 19.7 38.4 23.0 116 138 A G H 3< S+ 0 0 32 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.767 102.7 57.4 -61.5 -25.9 16.2 39.0 24.2 117 139 A E T << S+ 0 0 103 -4,-1.0 2,-0.4 -3,-0.6 -1,-0.3 0.454 85.9 104.3 -81.6 -3.0 16.1 42.1 22.0 118 140 A Q < > + 0 0 21 -3,-2.0 5,-1.5 -4,-0.2 6,-0.5 -0.687 23.1 149.0 -93.1 131.2 16.8 40.1 18.7 119 141 A T T 5 + 0 0 116 -2,-0.4 -1,-0.1 3,-0.2 3,-0.1 0.481 64.3 76.8-130.2 -13.9 14.2 39.3 16.1 120 142 A A T 5S+ 0 0 56 -31,-0.1 2,-0.3 2,-0.0 -31,-0.1 0.793 119.3 17.9 -64.6 -33.9 16.3 39.2 12.8 121 143 A F T 5S- 0 0 2 -32,-0.1 2,-2.2 -31,-0.1 3,-0.2 -0.863 115.4 -86.2-120.3 167.9 17.3 35.9 14.2 122 144 A D T >5 + 0 0 73 -2,-0.3 4,-2.3 -39,-0.3 3,-0.5 -0.492 51.4 175.4 -79.3 82.5 15.3 34.2 16.9 123 145 A G H > S+ 0 0 115 -6,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.865 110.0 45.0 -71.0 -36.4 14.5 34.3 22.4 125 147 A K H > S+ 0 0 115 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.844 113.1 51.2 -76.2 -33.3 15.3 30.8 21.2 126 148 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.880 110.0 50.6 -67.1 -38.1 19.0 31.5 21.2 127 149 A L H X S+ 0 0 40 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.929 107.9 52.3 -61.5 -45.0 18.5 32.9 24.8 128 150 A A H X S+ 0 0 59 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.892 110.9 48.2 -53.5 -43.6 16.8 29.6 25.6 129 151 A A H < S+ 0 0 8 -4,-1.9 6,-0.6 2,-0.2 3,-0.5 0.905 109.7 52.1 -65.3 -42.5 19.8 27.8 24.2 130 152 A Y H < S+ 0 0 17 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.910 110.7 48.2 -59.5 -40.3 22.1 30.0 26.2 131 153 A E H < S+ 0 0 123 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.684 96.2 93.0 -76.9 -16.4 20.2 29.2 29.4 132 154 A S S >X S- 0 0 31 -4,-1.0 3,-1.0 -3,-0.5 4,-0.8 -0.442 84.9-118.8 -78.5 153.8 20.2 25.4 28.7 133 155 A P H 3> S+ 0 0 107 0, 0.0 4,-2.0 0, 0.0 3,-0.5 0.810 107.1 70.5 -57.7 -32.0 22.9 23.0 30.1 134 156 A E H 3> S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.858 94.1 52.7 -56.8 -39.8 23.9 22.1 26.5 135 157 A S H <> S+ 0 0 0 -3,-1.0 4,-2.3 -6,-0.6 -1,-0.2 0.854 107.3 52.7 -69.7 -29.6 25.5 25.5 25.8 136 158 A Q H X S+ 0 0 107 -4,-0.8 4,-2.0 -3,-0.5 -1,-0.2 0.932 111.2 46.7 -65.0 -45.6 27.6 25.2 29.0 137 159 A A H X S+ 0 0 61 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.906 112.0 50.1 -62.8 -44.7 28.9 21.8 27.8 138 160 A R H X S+ 0 0 84 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.913 109.8 51.1 -61.2 -43.2 29.6 23.1 24.3 139 161 A A H X S+ 0 0 3 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.898 109.4 50.4 -61.4 -40.7 31.6 26.1 25.7 140 162 A D H X S+ 0 0 81 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.897 108.8 51.7 -64.8 -40.6 33.6 23.8 27.9 141 163 A K H X S+ 0 0 90 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.895 106.4 55.4 -61.1 -39.5 34.4 21.6 24.8 142 164 A M H X S+ 0 0 4 -4,-2.2 4,-2.4 1,-0.2 -78,-0.4 0.914 107.9 48.1 -59.4 -43.1 35.5 24.8 23.0 143 165 A Q H X S+ 0 0 56 -4,-1.9 4,-2.3 2,-0.2 5,-0.2 0.923 109.7 52.5 -62.9 -43.6 38.0 25.5 25.8 144 166 A E H X S+ 0 0 95 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.921 111.1 47.3 -57.5 -45.5 39.2 21.9 25.6 145 167 A L H X S+ 0 0 4 -4,-2.7 4,-2.3 2,-0.2 6,-0.3 0.927 109.8 52.8 -63.1 -45.2 39.8 22.2 21.9 146 168 A T H <>S+ 0 0 6 -4,-2.4 5,-1.9 -5,-0.2 4,-0.3 0.921 117.6 37.8 -53.2 -46.8 41.6 25.5 22.2 147 169 A E H <5S+ 0 0 120 -4,-2.3 3,-0.5 3,-0.2 -2,-0.2 0.914 116.5 49.1 -75.9 -45.1 44.0 24.0 24.8 148 170 A T H <5S+ 0 0 76 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.918 122.5 33.1 -62.3 -44.3 44.5 20.5 23.3 149 171 A F T <5S- 0 0 37 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.376 104.7-127.9 -98.3 5.3 45.2 21.8 19.8 150 172 A Q T 5 - 0 0 158 -3,-0.5 2,-0.9 -4,-0.3 -3,-0.2 0.911 30.4-171.2 49.2 52.4 46.9 25.0 21.0 151 173 A I < + 0 0 13 -5,-1.9 -1,-0.2 -6,-0.3 -2,-0.1 -0.671 15.4 165.0 -75.2 107.8 44.9 27.4 18.9 152 174 A D + 0 0 139 -2,-0.9 2,-0.3 -3,-0.2 -1,-0.2 0.245 53.0 44.9-114.8 9.2 46.7 30.6 19.5 153 175 A G S S- 0 0 26 -122,-0.0 -123,-0.1 -123,-0.0 -1,-0.1 -0.994 76.4-107.8-152.1 151.8 45.3 32.8 16.7 154 176 A T S S+ 0 0 27 -2,-0.3 -117,-0.2 1,-0.2 -123,-0.2 -0.987 90.1 33.5-132.9 145.1 42.0 33.7 15.1 155 177 A P S S+ 0 0 19 0, 0.0 2,-0.4 0, 0.0 -124,-0.2 0.605 72.8 168.1 -74.2 148.0 40.7 33.1 12.6 156 178 A T E -D 30 0A 12 -126,-2.0 -126,-3.1 -2,-0.1 2,-0.5 -1.000 13.5-166.5-123.1 123.9 42.1 29.6 12.2 157 179 A V E -D 29 0A 1 -2,-0.4 8,-2.9 8,-0.4 2,-0.4 -0.970 5.0-175.6-117.0 125.9 40.5 27.5 9.4 158 180 A I E -DE 28 164A 0 -130,-2.8 -130,-3.2 -2,-0.5 2,-0.4 -0.979 8.8-156.5-123.0 128.1 41.2 23.7 9.3 159 181 A V E >> S-DE 27 163A 0 4,-3.1 4,-2.3 -2,-0.4 3,-1.3 -0.884 75.5 -1.2-107.6 132.4 39.9 21.5 6.5 160 182 A G T 34 S- 0 0 12 -134,-2.8 -1,-0.2 -2,-0.4 -141,-0.1 0.730 118.1 -76.5 68.2 22.7 39.4 17.7 7.0 161 183 A G T 34 S+ 0 0 1 -135,-0.4 -144,-2.5 -3,-0.2 -1,-0.3 0.284 130.2 52.9 73.7 -10.2 40.7 17.9 10.5 162 184 A K T <4 S+ 0 0 77 -3,-1.3 -149,-2.7 -146,-0.2 2,-0.7 0.608 81.5 81.4-133.7 -17.5 44.3 18.2 9.4 163 185 A Y E < -BE 12 159A 7 -4,-2.3 -4,-3.1 -151,-0.2 2,-0.5 -0.877 56.6-157.7-108.4 112.0 44.9 20.9 6.8 164 186 A K E -BE 11 158A 60 -153,-2.7 -153,-1.9 -2,-0.7 2,-0.3 -0.744 18.4-128.8 -86.5 128.6 45.3 24.5 8.1 165 187 A V E -B 10 0A 4 -8,-2.9 2,-0.8 -2,-0.5 -8,-0.4 -0.583 12.4-152.5 -74.2 129.1 44.7 27.3 5.6 166 188 A E - 0 0 62 -157,-2.4 2,-0.3 -2,-0.3 -10,-0.0 -0.915 23.3-143.3-103.7 102.1 47.5 29.8 5.5 167 189 A F + 0 0 52 -2,-0.8 3,-0.1 1,-0.2 -157,-0.0 -0.537 34.8 172.9 -77.7 126.6 45.7 32.9 4.4 168 190 A A S S- 0 0 95 1,-0.6 2,-0.3 -2,-0.3 -1,-0.2 0.780 86.6 -25.0 -84.0 -45.9 47.3 35.5 2.0 169 191 A D S > S- 0 0 79 1,-0.1 4,-1.7 0, 0.0 -1,-0.6 -0.918 73.0-100.0-153.3 176.8 43.9 37.3 2.0 170 192 A W H > S+ 0 0 47 -2,-0.3 4,-1.0 2,-0.2 -1,-0.1 0.918 115.9 50.4 -74.1 -41.0 40.3 36.1 2.7 171 193 A E H >> S+ 0 0 112 1,-0.2 4,-1.0 2,-0.2 3,-0.8 0.939 112.2 46.1 -63.0 -48.8 39.2 35.7 -0.9 172 194 A S H >> S+ 0 0 44 1,-0.2 4,-1.7 2,-0.2 3,-0.5 0.875 105.4 62.4 -64.7 -32.6 42.1 33.6 -2.0 173 195 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.803 94.5 62.0 -62.0 -25.6 41.8 31.5 1.1 174 196 A M H