==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 23-FEB-12 4DVC . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBA; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR P.M.WALDEN,J.L.MARTIN . 184 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 121 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 6.5 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 . 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 . 5 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 38.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.2 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 0 0 0 0 1 1 0 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 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 -2 A S 0 0 175 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.3 -30.9 -45.6 -9.3 2 -1 A N - 0 0 164 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.956 360.0-118.5-108.3 138.6 -31.2 -41.9 -8.6 3 0 A A - 0 0 96 -2,-0.4 2,-0.0 1,-0.1 0, 0.0 -0.364 29.8-101.5 -73.3 149.4 -29.3 -40.5 -5.6 4 1 A A - 0 0 101 -2,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.346 39.8-152.4 -64.3 151.0 -31.1 -38.8 -2.7 5 2 A Q - 0 0 96 1,-0.0 -1,-0.0 -2,-0.0 0, 0.0 -0.880 24.5 -91.0-125.1 154.4 -30.9 -35.0 -2.7 6 3 A F - 0 0 34 -2,-0.3 2,-0.5 1,-0.1 -1,-0.0 -0.321 50.2-128.4 -56.0 151.1 -31.0 -32.3 0.0 7 4 A K >>> - 0 0 131 0, 0.0 4,-2.8 0, 0.0 3,-1.5 -0.915 4.7-121.8-120.3 130.7 -34.6 -31.2 0.7 8 5 A E B 345S+a 12 0A 128 -2,-0.5 5,-0.2 1,-0.2 0, 0.0 -0.414 103.5 26.0 -59.2 134.1 -36.2 -27.8 0.7 9 6 A G T 345S+ 0 0 68 3,-3.2 -1,-0.2 1,-0.1 4,-0.1 0.073 125.9 48.9 96.7 -27.2 -37.8 -27.4 4.2 10 7 A E T <45S+ 0 0 87 -3,-1.5 -2,-0.2 2,-0.2 -1,-0.1 0.758 126.5 17.3-101.5 -54.3 -35.5 -29.8 5.9 11 8 A H T <5S+ 0 0 13 -4,-2.8 152,-2.7 1,-0.2 2,-0.3 0.702 130.6 2.4 -98.6 -22.8 -32.0 -28.7 4.8 12 9 A Y E < -aB 8 162A 16 -5,-0.9 -3,-3.2 150,-0.3 2,-0.4 -0.987 56.8-136.5-160.1 161.7 -32.7 -25.2 3.4 13 10 A Q E - B 0 161A 103 148,-2.1 148,-2.8 -2,-0.3 2,-0.6 -0.979 21.5-127.8-124.7 139.2 -35.3 -22.5 2.9 14 11 A V E - B 0 160A 41 -2,-0.4 146,-0.2 146,-0.2 2,-0.1 -0.767 30.5-150.2 -87.4 120.1 -35.9 -20.4 -0.2 15 12 A L - 0 0 13 144,-3.2 131,-0.1 -2,-0.6 132,-0.1 -0.280 22.4-113.1 -84.8 173.8 -36.0 -16.7 0.8 16 13 A K S S+ 0 0 170 129,-0.3 130,-0.1 130,-0.1 143,-0.1 0.492 83.2 105.3 -84.9 -8.0 -37.9 -13.8 -0.9 17 14 A T S S- 0 0 8 141,-0.2 2,-0.1 1,-0.1 3,-0.1 -0.310 81.0 -97.1 -73.3 159.1 -34.7 -12.1 -2.1 18 15 A P - 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.413 44.9 -99.8 -71.4 151.0 -33.5 -12.2 -5.7 19 16 A A - 0 0 40 1,-0.1 139,-0.2 140,-0.1 138,-0.1 -0.383 43.1-105.0 -68.7 153.4 -30.9 -14.8 -6.7 20 17 A S - 0 0 30 137,-1.5 -1,-0.1 1,-0.1 4,-0.0 -0.285 17.2-125.4 -70.9 164.5 -27.3 -13.6 -7.0 21 18 A S S S+ 0 0 129 1,-0.1 -1,-0.1 163,-0.1 -2,-0.0 0.648 94.2 17.9 -86.8 -17.4 -25.7 -13.0 -10.3 22 19 A S S S- 0 0 56 33,-0.0 2,-0.1 0, 0.0 -1,-0.1 -0.949 103.7 -72.6-146.5 164.9 -22.8 -15.3 -9.4 23 20 A P + 0 0 53 0, 0.0 32,-2.3 0, 0.0 2,-0.3 -0.387 59.4 162.7 -68.3 132.6 -22.2 -18.0 -6.8 24 21 A V E -c 55 0A 24 30,-0.2 133,-3.2 -2,-0.1 2,-0.5 -0.998 31.5-153.5-150.3 144.2 -21.8 -16.6 -3.3 25 22 A V E -cD 56 156A 0 30,-2.4 32,-2.8 -2,-0.3 2,-0.4 -0.993 20.5-166.6-117.1 122.5 -21.9 -17.8 0.3 26 23 A S E -cD 57 155A 11 129,-3.0 129,-2.6 -2,-0.5 2,-0.5 -0.938 6.9-161.3-114.5 134.0 -22.8 -15.1 2.9 27 24 A E E -cD 58 154A 0 30,-1.9 32,-3.0 -2,-0.4 2,-0.5 -0.960 6.6-154.3-114.9 117.0 -22.5 -15.4 6.6 28 25 A F E +cD 59 153A 2 125,-3.0 125,-1.6 -2,-0.5 2,-0.3 -0.779 35.4 148.7 -86.7 129.1 -24.5 -13.1 8.8 29 26 A F E -c 60 0A 0 30,-2.3 32,-2.5 -2,-0.5 2,-0.4 -0.932 38.7-138.7-150.1 168.1 -22.6 -12.7 12.2 30 27 A S > - 0 0 0 -2,-0.3 3,-1.6 30,-0.2 6,-0.2 -0.997 19.6-136.5-132.8 143.6 -21.9 -10.4 15.0 31 28 A F T 3 S+ 0 0 0 -2,-0.4 65,-0.1 1,-0.2 66,-0.1 0.743 109.5 59.4 -62.0 -22.5 -18.6 -9.9 16.8 32 29 A Y T 3 S+ 0 0 30 32,-0.1 -1,-0.2 37,-0.1 33,-0.1 0.553 83.4 98.5 -79.0 -10.3 -20.7 -10.0 20.0 33 30 A a <> - 0 0 8 -3,-1.6 4,-1.8 1,-0.2 5,-0.1 -0.716 58.3-161.0 -88.6 112.4 -22.0 -13.5 19.2 34 31 A P H > S+ 0 0 78 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.863 93.8 51.3 -59.6 -38.1 -20.1 -16.3 21.1 35 32 A H H > S+ 0 0 110 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.865 105.2 55.1 -71.5 -32.1 -21.3 -19.0 18.7 36 33 A a H > S+ 0 0 0 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.914 108.7 49.8 -61.1 -40.7 -20.2 -16.9 15.8 37 34 A N H >< S+ 0 0 52 -4,-1.8 3,-1.4 1,-0.2 -2,-0.2 0.945 110.7 48.9 -59.1 -49.3 -16.7 -16.9 17.5 38 35 A T H 3< S+ 0 0 89 -4,-2.4 4,-0.4 1,-0.3 -1,-0.2 0.830 107.1 57.1 -59.2 -33.7 -16.9 -20.7 17.9 39 36 A F H 3X S+ 0 0 26 -4,-1.9 4,-2.7 1,-0.2 3,-0.4 0.599 80.6 93.5 -75.6 -13.8 -17.9 -21.0 14.2 40 37 A E H S+ 0 0 80 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.899 113.4 49.5 -63.1 -36.4 -12.6 -22.4 12.4 42 39 A I H > S+ 0 0 54 -4,-0.4 4,-2.9 -3,-0.4 -2,-0.2 0.906 109.2 51.8 -67.2 -40.8 -15.5 -24.0 10.5 43 40 A I H X S+ 0 0 3 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.907 107.5 52.8 -59.7 -42.1 -16.0 -21.0 8.4 44 41 A A H X S+ 0 0 47 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.930 112.3 44.7 -59.5 -43.5 -12.3 -21.0 7.5 45 42 A Q H X S+ 0 0 89 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.922 110.7 54.4 -65.4 -44.5 -12.5 -24.6 6.4 46 43 A L H >< S+ 0 0 0 -4,-2.9 3,-0.6 1,-0.2 4,-0.5 0.937 109.7 47.7 -54.0 -48.8 -15.8 -23.9 4.5 47 44 A K H >< S+ 0 0 98 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.911 108.0 54.6 -59.6 -44.8 -14.0 -21.2 2.6 48 45 A Q H 3< S+ 0 0 172 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.764 112.3 43.7 -64.5 -25.6 -11.0 -23.3 1.8 49 46 A Q T << S+ 0 0 63 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.391 84.4 121.3-102.7 4.5 -13.1 -26.0 0.2 50 47 A L S < S- 0 0 26 -3,-1.3 3,-0.1 -4,-0.5 6,-0.0 -0.338 72.5 -95.8 -66.3 149.4 -15.5 -23.9 -1.8 51 48 A P > - 0 0 58 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.268 50.7 -87.4 -55.5 148.1 -15.7 -24.4 -5.6 52 49 A E T 3 S+ 0 0 200 1,-0.2 3,-0.1 -3,-0.1 -3,-0.0 -0.296 116.0 27.8 -54.6 139.1 -13.5 -22.2 -7.8 53 50 A G T 3 S+ 0 0 59 1,-0.3 2,-0.3 -3,-0.1 -1,-0.2 0.139 89.6 121.1 94.4 -19.8 -15.4 -19.0 -8.6 54 51 A A < - 0 0 21 -3,-1.9 -1,-0.3 -32,-0.1 -30,-0.2 -0.620 51.7-146.4 -82.7 134.0 -17.6 -19.0 -5.5 55 52 A K E -c 24 0A 134 -32,-2.3 -30,-2.4 -2,-0.3 2,-0.4 -0.633 3.2-151.4 -94.3 152.8 -17.3 -15.9 -3.3 56 53 A F E -c 25 0A 35 -2,-0.2 2,-0.4 -32,-0.2 -30,-0.2 -0.998 16.8-179.4-122.0 132.1 -17.6 -15.8 0.5 57 54 A Q E -c 26 0A 74 -32,-2.8 -30,-1.9 -2,-0.4 2,-0.3 -0.944 18.2-149.6-138.9 119.2 -18.9 -12.7 2.3 58 55 A K E -c 27 0A 14 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.611 12.3-162.7 -75.9 140.4 -19.4 -12.0 5.9 59 56 A N E -c 28 0A 10 -32,-3.0 -30,-2.3 -2,-0.3 2,-0.3 -0.992 11.8-142.1-125.0 119.6 -22.2 -9.5 6.8 60 57 A H E -c 29 0A 1 -2,-0.4 2,-0.3 -32,-0.2 -30,-0.2 -0.670 12.2-145.4 -84.6 136.0 -22.1 -7.9 10.2 61 58 A V - 0 0 3 -32,-2.5 3,-0.3 -2,-0.3 -30,-0.2 -0.723 4.2-148.1 -99.8 152.1 -25.4 -7.4 12.0 62 59 A S S S+ 0 0 20 -2,-0.3 8,-0.2 1,-0.2 7,-0.2 0.382 73.3 89.4-100.3 4.7 -26.1 -4.4 14.3 63 60 A F S S+ 0 0 112 6,-0.2 3,-0.3 2,-0.1 2,-0.3 0.575 74.4 68.9 -91.9 -7.8 -28.5 -5.9 16.8 64 61 A M S S+ 0 0 60 -3,-0.3 -33,-0.1 1,-0.2 -32,-0.1 -0.790 86.1 43.9 -99.8 155.3 -26.1 -7.2 19.4 65 62 A G S > S- 0 0 32 -2,-0.3 3,-2.2 -33,-0.1 -1,-0.2 0.542 93.7-124.7 92.2 8.8 -24.0 -4.9 21.6 66 63 A G G > S+ 0 0 64 -3,-0.3 3,-1.9 1,-0.3 4,-0.3 -0.256 88.7 3.4 56.6-129.7 -26.8 -2.4 22.4 67 64 A N G 3 S+ 0 0 155 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.488 133.9 57.9 -69.1 -1.7 -25.8 1.1 21.5 68 65 A M G <> S+ 0 0 11 -3,-2.2 4,-2.4 2,-0.1 -1,-0.3 0.407 77.2 93.5-103.8 1.0 -22.5 -0.2 20.0 69 66 A G H <> S+ 0 0 0 -3,-1.9 4,-1.9 1,-0.2 -6,-0.2 0.917 88.0 44.3 -61.6 -45.9 -24.0 -2.6 17.5 70 67 A Q H > S+ 0 0 95 -4,-0.3 4,-2.3 -8,-0.2 -1,-0.2 0.916 113.2 51.9 -65.5 -41.5 -24.0 -0.1 14.6 71 68 A A H > S+ 0 0 7 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.894 108.1 52.1 -60.7 -40.1 -20.5 1.1 15.5 72 69 A M H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.887 107.2 52.0 -67.9 -35.4 -19.3 -2.5 15.5 73 70 A S H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.915 109.1 50.3 -62.3 -42.8 -20.8 -3.1 12.0 74 71 A K H X S+ 0 0 48 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.888 108.0 54.6 -59.5 -39.0 -18.9 0.0 10.9 75 72 A A H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.924 108.6 47.3 -60.4 -44.7 -15.8 -1.5 12.4 76 73 A Y H X S+ 0 0 2 -4,-2.2 4,-1.8 1,-0.2 3,-0.2 0.947 112.1 49.1 -63.6 -47.1 -16.3 -4.7 10.4 77 74 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.862 107.9 56.1 -59.5 -33.7 -16.9 -2.8 7.2 78 75 A T H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.876 102.7 55.1 -65.2 -37.4 -13.7 -0.7 8.0 79 76 A M H X>S+ 0 0 0 -4,-1.8 5,-2.3 -3,-0.2 6,-0.6 0.904 110.8 45.6 -60.5 -40.9 -11.8 -4.0 8.2 80 77 A I H ><5S+ 0 0 34 -4,-1.8 3,-1.0 3,-0.2 -2,-0.2 0.955 113.0 49.5 -64.3 -50.2 -13.0 -4.8 4.7 81 78 A A H 3<5S+ 0 0 44 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.852 116.9 40.4 -60.3 -38.8 -12.2 -1.3 3.4 82 79 A L H 3<5S- 0 0 42 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.464 107.3-125.4 -88.9 -5.3 -8.7 -1.3 4.8 83 80 A E T <<5S+ 0 0 171 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.890 74.7 121.8 60.3 45.1 -8.1 -4.9 3.8 84 81 A V >< + 0 0 33 -5,-2.3 4,-2.9 -6,-0.2 3,-0.3 0.008 24.0 119.2-123.2 26.5 -7.1 -5.9 7.3 85 82 A E H > + 0 0 66 -6,-0.6 4,-2.4 1,-0.2 -1,-0.1 0.891 67.8 61.4 -58.9 -42.2 -9.7 -8.6 8.0 86 83 A D H 4 S+ 0 0 149 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.884 118.4 27.6 -59.2 -38.8 -7.2 -11.4 8.5 87 84 A K H > S+ 0 0 112 -3,-0.3 4,-1.6 2,-0.1 -1,-0.2 0.909 124.1 46.3 -83.7 -46.2 -5.7 -9.6 11.5 88 85 A M H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.773 101.7 61.9 -79.3 -25.9 -8.6 -7.6 12.8 89 86 A V H X S+ 0 0 11 -4,-2.4 4,-2.4 -5,-0.3 5,-0.2 0.983 111.5 38.3 -63.1 -54.0 -11.4 -10.2 12.7 90 87 A P H > S+ 0 0 70 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.880 114.7 56.3 -65.8 -32.8 -9.7 -12.5 15.2 91 88 A V H X S+ 0 0 27 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.932 109.8 45.1 -59.0 -45.0 -8.4 -9.5 17.3 92 89 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 5,-0.2 0.932 113.3 48.4 -69.4 -43.4 -12.0 -8.2 17.7 93 90 A F H X S+ 0 0 3 -4,-2.4 4,-2.8 -5,-0.2 5,-0.4 0.922 113.5 49.1 -59.1 -43.5 -13.4 -11.6 18.6 94 91 A N H X>S+ 0 0 71 -4,-2.5 5,-2.8 -5,-0.2 4,-2.0 0.900 108.6 53.2 -62.6 -41.5 -10.6 -12.1 21.1 95 92 A R H <5S+ 0 0 55 -4,-2.4 6,-2.5 1,-0.2 -1,-0.2 0.897 118.2 35.6 -61.9 -40.8 -11.1 -8.7 22.6 96 93 A I H <5S+ 0 0 15 -4,-2.0 -2,-0.2 4,-0.2 -1,-0.2 0.885 129.7 28.2 -80.7 -38.6 -14.8 -9.4 23.2 97 94 A H H <5S+ 0 0 24 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.714 131.2 23.9-106.1 -24.8 -14.8 -13.1 24.1 98 95 A T T <5S+ 0 0 100 -4,-2.0 -3,-0.2 -5,-0.4 -4,-0.1 0.785 132.9 33.4-107.6 -50.7 -11.4 -13.9 25.7 99 96 A L S S- 0 0 43 -37,-0.0 4,-2.0 -34,-0.0 5,-0.1 -0.911 85.7 -84.5-156.5 178.4 -17.8 3.7 22.9 106 103 A E H > S+ 0 0 96 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.793 121.8 59.9 -67.8 -27.9 -16.6 4.5 19.5 107 104 A Q H > S+ 0 0 153 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.945 108.6 42.9 -63.4 -48.2 -13.4 6.0 21.0 108 105 A E H > S+ 0 0 68 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.870 111.7 55.9 -66.1 -36.4 -12.4 2.7 22.6 109 106 A L H X S+ 0 0 0 -4,-2.0 4,-0.9 1,-0.2 3,-0.4 0.937 107.9 47.8 -59.5 -46.7 -13.5 0.9 19.4 110 107 A R H >X S+ 0 0 80 -4,-2.3 4,-2.0 1,-0.2 3,-0.7 0.902 106.6 57.7 -59.7 -41.9 -11.1 3.0 17.3 111 108 A Q H 3X S+ 0 0 83 -4,-2.0 4,-2.5 1,-0.3 -1,-0.2 0.824 95.1 64.7 -64.4 -28.6 -8.3 2.4 19.8 112 109 A I H 3< S+ 0 0 3 -4,-1.4 4,-0.3 -3,-0.4 -1,-0.3 0.899 107.5 42.9 -58.3 -41.2 -8.6 -1.4 19.3 113 110 A F H X<>S+ 0 0 0 -4,-0.9 5,-1.8 -3,-0.7 3,-1.6 0.921 112.6 51.0 -68.8 -47.5 -7.5 -0.8 15.7 114 111 A L H ><5S+ 0 0 38 -4,-2.0 3,-1.9 1,-0.3 -2,-0.2 0.871 102.7 61.2 -61.3 -34.8 -4.7 1.6 16.6 115 112 A D T 3<5S+ 0 0 102 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.638 102.2 52.9 -69.1 -12.3 -3.3 -0.8 19.1 116 113 A E T < 5S- 0 0 71 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.312 127.0 -98.6 -99.3 6.4 -2.8 -3.3 16.3 117 114 A G T < 5 + 0 0 65 -3,-1.9 -3,-0.2 1,-0.3 2,-0.2 0.552 67.9 156.2 91.0 6.2 -0.8 -0.8 14.2 118 115 A I < - 0 0 26 -5,-1.8 -1,-0.3 1,-0.1 2,-0.2 -0.470 54.1-103.5 -64.6 134.8 -3.6 0.4 11.9 119 116 A D > - 0 0 86 -2,-0.2 4,-2.6 1,-0.1 5,-0.2 -0.421 24.7-142.5 -64.2 129.2 -2.8 3.8 10.6 120 117 A A H > S+ 0 0 35 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.897 98.0 47.7 -62.5 -45.7 -4.9 6.4 12.4 121 118 A A H > S+ 0 0 70 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.920 113.8 47.8 -65.5 -40.3 -5.5 8.7 9.4 122 119 A K H > S+ 0 0 144 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.908 112.5 49.8 -66.6 -39.4 -6.5 5.7 7.2 123 120 A F H X S+ 0 0 2 -4,-2.6 4,-3.3 1,-0.2 5,-0.3 0.949 111.3 48.1 -61.3 -47.7 -8.8 4.4 9.9 124 121 A D H X S+ 0 0 54 -4,-2.8 4,-1.5 1,-0.2 -2,-0.2 0.901 112.0 48.8 -64.7 -38.9 -10.5 7.7 10.4 125 122 A A H < S+ 0 0 74 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.895 118.8 40.1 -66.4 -39.0 -11.0 8.3 6.6 126 123 A A H >< S+ 0 0 18 -4,-2.1 3,-1.9 -5,-0.2 6,-0.5 0.957 111.6 52.4 -75.2 -50.0 -12.5 4.8 6.2 127 124 A Y H 3< S+ 0 0 13 -4,-3.3 -3,-0.2 1,-0.3 -2,-0.2 0.858 120.8 34.3 -58.7 -37.7 -14.6 4.5 9.4 128 125 A N T 3< S+ 0 0 113 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.236 105.9 108.2 -99.2 10.8 -16.4 7.7 8.6 129 126 A G S <> S- 0 0 22 -3,-1.9 4,-2.1 1,-0.1 5,-0.1 -0.286 79.5-107.1 -94.9 176.0 -16.3 7.3 4.9 130 127 A F H > S+ 0 0 165 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.863 112.2 54.2 -70.1 -41.9 -18.7 6.4 2.0 131 128 A A H > S+ 0 0 56 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.947 112.8 44.2 -60.5 -46.4 -17.6 2.9 1.3 132 129 A V H > S+ 0 0 1 -6,-0.5 4,-2.6 2,-0.2 5,-0.2 0.929 113.0 50.8 -63.7 -44.1 -18.1 1.8 4.9 133 130 A D H X S+ 0 0 81 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.927 111.8 48.9 -59.4 -43.2 -21.4 3.7 5.1 134 131 A S H X S+ 0 0 45 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.894 110.8 49.7 -63.5 -43.0 -22.5 1.9 2.0 135 132 A M H X S+ 0 0 46 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.904 110.0 49.4 -65.4 -40.2 -21.5 -1.5 3.3 136 133 A V H X S+ 0 0 5 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.919 108.9 53.0 -67.8 -39.4 -23.3 -1.1 6.6 137 134 A H H X S+ 0 0 121 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.911 111.4 48.0 -56.1 -42.8 -26.5 -0.0 4.7 138 135 A R H X S+ 0 0 141 -4,-1.9 4,-2.7 2,-0.2 5,-0.3 0.916 108.5 52.4 -66.9 -43.8 -26.1 -3.2 2.7 139 136 A F H X S+ 0 0 8 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.946 115.0 42.6 -53.3 -49.7 -25.5 -5.5 5.7 140 137 A D H X S+ 0 0 56 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.915 115.7 46.5 -68.2 -44.0 -28.7 -4.1 7.4 141 138 A K H X S+ 0 0 96 -4,-2.6 4,-3.2 -5,-0.2 5,-0.3 0.888 112.3 51.4 -68.5 -36.3 -30.9 -4.1 4.3 142 139 A Q H X S+ 0 0 13 -4,-2.7 4,-2.1 -5,-0.2 6,-0.2 0.924 109.8 49.6 -64.8 -42.4 -29.8 -7.7 3.4 143 140 A F H X>S+ 0 0 41 -4,-2.2 5,-1.4 -5,-0.3 4,-0.6 0.934 116.4 42.7 -61.2 -44.6 -30.6 -8.9 6.9 144 141 A Q H ><5S+ 0 0 129 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.951 114.8 47.6 -65.1 -52.4 -34.0 -7.3 6.7 145 142 A D H 3<5S+ 0 0 65 -4,-3.2 -129,-0.3 1,-0.3 -1,-0.2 0.824 109.9 54.4 -62.9 -30.8 -34.9 -8.3 3.1 146 143 A S H 3<5S- 0 0 2 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.630 103.9-132.6 -76.9 -15.9 -33.8 -11.9 3.9 147 144 A G T <<5 + 0 0 39 -3,-1.3 -3,-0.2 -4,-0.6 -2,-0.1 0.734 42.0 172.2 70.3 23.6 -36.1 -12.1 6.8 148 145 A L < - 0 0 17 -5,-1.4 -1,-0.2 -6,-0.2 3,-0.1 -0.275 24.5-164.5 -67.2 154.4 -33.4 -13.5 9.1 149 146 A T - 0 0 143 1,-0.2 2,-0.3 0, 0.0 -1,-0.1 0.312 60.9 -12.3-125.2 4.7 -34.1 -13.9 12.8 150 147 A G S S- 0 0 28 -121,-0.0 -1,-0.2 -122,-0.0 -122,-0.1 -0.977 76.3 -53.9 176.2 177.3 -30.7 -14.4 14.3 151 148 A V S S+ 0 0 30 -2,-0.3 -122,-0.2 1,-0.1 2,-0.1 -0.940 91.7 40.3-131.2 156.2 -27.0 -15.1 13.9 152 149 A P S S+ 0 0 39 0, 0.0 2,-0.3 0, 0.0 -123,-0.2 0.591 73.1 160.2 -71.7 156.9 -25.1 -16.9 12.7 153 150 A A E -D 28 0A 13 -125,-1.6 -125,-3.0 -2,-0.1 2,-0.5 -0.989 25.9-154.0-143.3 137.0 -26.9 -17.5 9.5 154 151 A V E -D 27 0A 5 8,-0.4 8,-2.8 -2,-0.3 2,-0.4 -0.961 12.8-176.4-115.9 123.5 -25.5 -18.8 6.2 155 152 A V E -DE 26 161A 3 -129,-2.6 -129,-3.0 -2,-0.5 2,-0.4 -0.979 11.0-152.1-121.4 129.5 -27.3 -17.8 2.9 156 153 A V E >> S-DE 25 160A 0 4,-3.0 4,-2.2 -2,-0.4 3,-1.5 -0.854 74.6 -5.3-106.0 135.0 -26.2 -19.2 -0.5 157 154 A N T 34 S- 0 0 8 -133,-3.2 -137,-1.5 -2,-0.4 -1,-0.2 0.814 118.9 -73.0 55.1 36.8 -26.7 -17.3 -3.7 158 155 A N T 34 S+ 0 0 19 -3,-0.3 -1,-0.3 -134,-0.3 -141,-0.2 0.245 131.3 48.6 68.8 -11.3 -28.7 -14.6 -1.9 159 156 A R T <4 S+ 0 0 70 -3,-1.5 -144,-3.2 1,-0.1 2,-0.7 0.440 80.0 87.0-143.4 5.1 -31.7 -16.7 -1.4 160 157 A Y E < -BE 14 156A 18 -4,-2.2 -4,-3.0 -146,-0.2 2,-0.6 -0.899 56.9-160.2-112.9 103.8 -31.0 -20.2 0.0 161 158 A L E -BE 13 155A 24 -148,-2.8 -148,-2.1 -2,-0.7 2,-0.2 -0.740 17.0-132.3 -84.0 119.5 -30.9 -20.1 3.8 162 159 A V E -B 12 0A 11 -8,-2.8 2,-1.2 -2,-0.6 -8,-0.4 -0.515 4.0-140.1 -70.8 132.3 -29.0 -23.1 5.2 163 160 A Q > - 0 0 71 -152,-2.7 3,-2.2 -2,-0.2 4,-0.4 -0.779 22.5-167.6 -89.4 90.5 -30.7 -25.0 8.0 164 161 A G G > S+ 0 0 39 -2,-1.2 3,-1.3 1,-0.3 -1,-0.2 0.841 78.5 55.6 -52.4 -41.3 -27.5 -25.5 10.0 165 162 A Q G 3 S+ 0 0 186 1,-0.2 -1,-0.3 -3,-0.1 -154,-0.1 0.557 92.4 74.6 -73.1 -5.9 -28.9 -28.0 12.4 166 163 A S G < S+ 0 0 22 -3,-2.2 2,-0.3 -155,-0.1 -1,-0.2 0.680 75.0 90.5 -81.8 -19.1 -30.1 -30.3 9.6 167 164 A A < - 0 0 23 -3,-1.3 3,-0.1 -4,-0.4 6,-0.0 -0.629 61.8-156.7 -82.0 136.4 -26.6 -31.6 8.7 168 165 A K S S+ 0 0 164 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.562 76.3 11.5 -87.0 -11.3 -25.5 -34.7 10.5 169 166 A S S > S- 0 0 64 1,-0.1 4,-2.1 0, 0.0 5,-0.1 -0.981 78.2-105.2-158.2 164.8 -21.8 -34.0 10.0 170 167 A L H > S+ 0 0 59 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.901 119.0 53.5 -63.2 -41.0 -19.5 -31.3 8.8 171 168 A D H > S+ 0 0 112 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.901 108.6 49.8 -63.5 -37.7 -18.8 -33.0 5.5 172 169 A E H > S+ 0 0 32 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.891 108.4 53.8 -64.9 -40.0 -22.6 -33.1 4.9 173 170 A Y H X S+ 0 0 21 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.931 110.4 46.2 -58.4 -47.3 -22.8 -29.4 5.8 174 171 A F H X S+ 0 0 16 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.915 110.7 53.2 -61.5 -41.8 -20.1 -28.6 3.2 175 172 A D H X S+ 0 0 95 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.887 108.4 51.1 -59.6 -40.2 -21.9 -30.8 0.7 176 173 A L H X S+ 0 0 1 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.938 110.8 46.6 -64.2 -47.6 -25.1 -28.9 1.3 177 174 A V H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.937 112.9 50.0 -61.3 -43.8 -23.5 -25.5 0.7 178 175 A N H < S+ 0 0 37 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.879 111.6 48.9 -64.5 -36.6 -21.8 -26.8 -2.4 179 176 A Y H >< S+ 0 0 53 -4,-2.3 3,-1.9 -5,-0.2 4,-0.3 0.939 109.0 51.8 -63.5 -48.3 -25.1 -28.1 -3.7 180 177 A L H >< S+ 0 0 0 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.843 97.7 67.5 -62.0 -30.4 -26.9 -24.8 -3.0 181 178 A L T 3< S+ 0 0 13 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.721 96.0 56.9 -61.2 -21.0 -24.2 -23.0 -4.9 182 179 A T T < S+ 0 0 106 -3,-1.9 -1,-0.3 -4,-0.4 2,-0.2 0.523 91.0 92.8 -85.4 -7.3 -25.5 -24.7 -8.1 183 180 A L < 0 0 39 -3,-2.0 -23,-0.1 -4,-0.3 -3,-0.0 -0.624 360.0 360.0 -94.5 148.4 -29.0 -23.3 -7.6 184 181 A K 0 0 177 -2,-0.2 -163,-0.1 -165,-0.1 -2,-0.1 -0.638 360.0 360.0-104.6 360.0 -30.4 -20.1 -9.2