==== 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 ISOMERASE 15-MAY-06 2H0G . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBG; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.HINIKER,B.HERAS,J.L.MARTIN,J.STUCKEY,J.C.A.BARDWELL . 458 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 323 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 16.2 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 . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 31 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.8 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 1 0 1 5 0 2 6 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 2 0 5 1 2 1 3 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 2 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 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 E 0 0 165 0, 0.0 3,-0.1 0, 0.0 448,-0.0 0.000 360.0 360.0 360.0 170.9 73.0 56.2 35.1 2 3 A L - 0 0 26 1,-0.1 5,-0.1 2,-0.1 2,-0.0 -0.235 360.0-101.2 -62.1 139.5 70.0 54.5 36.8 3 4 A P >> - 0 0 36 0, 0.0 4,-1.9 0, 0.0 3,-0.8 -0.366 36.0-116.1 -61.2 139.3 68.3 56.0 39.9 4 5 A A H 3> S+ 0 0 79 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.819 112.2 54.4 -45.7 -44.3 69.5 54.2 43.0 5 6 A P H 3> S+ 0 0 26 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.905 111.7 44.8 -59.0 -42.6 66.0 52.8 43.9 6 7 A V H <> S+ 0 0 0 -3,-0.8 4,-1.6 1,-0.2 -2,-0.2 0.788 109.7 56.4 -71.4 -29.9 65.7 51.2 40.5 7 8 A K H X S+ 0 0 55 -4,-1.9 4,-1.2 1,-0.2 -1,-0.2 0.806 102.8 55.3 -72.4 -29.0 69.3 50.0 40.7 8 9 A A H < S+ 0 0 55 -4,-1.7 4,-0.3 -5,-0.2 -1,-0.2 0.797 108.7 47.2 -73.0 -28.7 68.4 48.1 43.9 9 10 A I H ><>S+ 0 0 26 -4,-0.9 3,-0.9 2,-0.2 5,-0.7 0.834 106.5 58.2 -78.7 -33.5 65.6 46.3 42.2 10 11 A E H >X5S+ 0 0 0 -4,-1.6 3,-0.8 1,-0.3 4,-0.7 0.829 103.0 54.4 -63.8 -32.3 67.9 45.5 39.3 11 12 A K T 3<5S+ 0 0 165 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.640 92.5 71.2 -76.6 -16.6 70.1 43.7 41.8 12 13 A Q T <45S- 0 0 159 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.1 0.130 134.3 -79.3 -85.2 20.9 67.2 41.6 42.9 13 14 A G T <45S+ 0 0 34 -3,-0.8 2,-0.3 1,-0.3 21,-0.3 0.689 88.5 133.7 94.6 20.9 67.5 39.9 39.6 14 15 A I << - 0 0 15 -4,-0.7 2,-0.5 -5,-0.7 -1,-0.3 -0.802 39.5-154.8-108.5 147.9 65.8 42.2 37.1 15 16 A T E -A 32 0A 30 17,-2.1 17,-1.1 -2,-0.3 2,-0.1 -0.973 20.2-134.5-120.0 116.0 67.1 43.3 33.7 16 17 A I E -A 31 0A 10 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.432 20.9-178.0 -70.8 140.4 65.7 46.6 32.4 17 18 A I E - 0 0 10 13,-3.7 428,-2.3 1,-0.4 2,-0.3 0.808 61.3 -40.1-100.6 -54.3 64.5 46.8 28.8 18 19 A K E -A 30 0A 30 12,-1.5 12,-2.9 426,-0.2 -1,-0.4 -0.948 52.9-101.5-161.8 178.7 63.5 50.4 28.6 19 20 A T E -A 29 0A 69 426,-0.3 2,-0.3 -2,-0.3 10,-0.3 -0.804 33.5-177.8-111.3 154.6 61.9 53.4 30.3 20 21 A F E -A 28 0A 39 8,-2.4 8,-2.8 -2,-0.3 2,-0.5 -0.935 34.0 -88.4-145.4 168.2 58.4 54.8 29.6 21 22 A D E -A 27 0A 162 -2,-0.3 6,-0.2 6,-0.2 8,-0.0 -0.687 41.2-173.7 -83.9 126.6 56.2 57.6 30.7 22 23 A A E >> -A 26 0A 14 4,-1.6 3,-0.6 -2,-0.5 4,-0.6 -0.878 26.8-103.8-117.5 152.0 54.0 56.9 33.7 23 24 A P G >4 S+ 0 0 81 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 -0.188 93.9 43.7 -69.3 164.3 51.3 59.2 35.1 24 25 A G G 34 S- 0 0 70 1,-0.2 3,-0.1 19,-0.0 0, 0.0 0.534 131.2 -63.1 80.4 8.6 51.6 61.4 38.2 25 26 A G G <4 S+ 0 0 70 -3,-0.6 2,-0.4 1,-0.3 -1,-0.2 0.696 102.7 137.6 85.7 20.5 55.1 62.7 37.4 26 27 A M E << -A 22 0A 37 -4,-0.6 -4,-1.6 -3,-0.5 -1,-0.3 -0.822 49.2-140.2-105.6 140.5 56.4 59.2 37.7 27 28 A K E -AB 21 42A 104 15,-0.7 15,-2.3 -2,-0.4 2,-0.3 -0.731 19.3-147.9 -91.5 145.8 58.9 57.5 35.4 28 29 A G E -AB 20 41A 0 -8,-2.8 -8,-2.4 -2,-0.3 2,-0.4 -0.860 6.9-159.3-114.2 152.4 58.3 53.9 34.5 29 30 A Y E -AB 19 40A 8 11,-2.3 11,-2.5 -2,-0.3 2,-0.5 -0.990 8.3-149.4-132.3 124.0 60.9 51.2 33.7 30 31 A L E +AB 18 39A 0 -12,-2.9 -13,-3.7 -2,-0.4 -12,-1.5 -0.811 35.0 148.4 -93.7 125.8 60.0 48.1 31.8 31 32 A G E -AB 16 38A 0 7,-3.2 7,-2.6 -2,-0.5 2,-0.3 -0.696 34.1-125.0-141.1-167.1 62.0 45.0 32.8 32 33 A K E -AB 15 37A 30 -17,-1.1 -17,-2.1 5,-0.3 2,-0.5 -0.995 5.3-159.9-152.3 141.7 62.1 41.2 33.2 33 34 A Y E > S- B 0 36A 103 3,-2.3 3,-1.5 -2,-0.3 2,-0.3 -0.927 80.3 -52.8-121.9 100.8 62.9 38.6 35.9 34 35 A Q T 3 S- 0 0 94 -2,-0.5 -19,-0.1 -21,-0.3 -21,-0.0 -0.539 126.0 -16.3 64.0-123.9 63.7 35.5 33.9 35 36 A D T 3 S+ 0 0 10 -2,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.803 116.3 100.5 -78.4 -29.7 60.7 35.1 31.6 36 37 A M E < -B 33 0A 65 -3,-1.5 -3,-2.3 1,-0.1 2,-0.3 -0.340 67.0-134.7 -68.7 130.8 58.4 37.5 33.5 37 38 A G E -B 32 0A 2 -5,-0.2 2,-0.4 -2,-0.1 -5,-0.3 -0.615 28.1-170.4 -79.9 139.3 57.7 41.1 32.4 38 39 A V E -B 31 0A 13 -7,-2.6 -7,-3.2 -2,-0.3 2,-0.5 -0.990 15.9-149.4-137.3 143.7 57.9 43.6 35.2 39 40 A T E -B 30 0A 2 13,-0.4 13,-2.5 -2,-0.4 2,-0.4 -0.952 11.6-169.9-116.1 127.5 57.0 47.3 35.7 40 41 A I E -BC 29 51A 0 -11,-2.5 -11,-2.3 -2,-0.5 2,-0.5 -0.903 6.5-156.3-113.6 140.7 58.9 49.6 38.1 41 42 A Y E -BC 28 50A 11 9,-2.3 9,-2.7 -2,-0.4 2,-0.4 -0.959 8.3-144.5-125.0 119.4 57.7 53.1 39.0 42 43 A L E -BC 27 49A 17 -15,-2.3 -15,-0.7 -2,-0.5 7,-0.3 -0.645 25.8-123.3 -80.2 128.9 60.1 55.7 40.3 43 44 A T > - 0 0 19 5,-3.0 3,-2.6 -2,-0.4 5,-0.1 -0.304 22.6-108.3 -70.5 155.8 58.4 58.0 42.8 44 45 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.905 120.1 62.3 -48.5 -48.5 58.3 61.8 42.3 45 46 A D T 3 S- 0 0 84 1,-0.2 -2,-0.0 2,-0.0 -3,-0.0 0.649 104.1-135.7 -54.2 -14.8 60.8 62.3 45.1 46 47 A G S < S+ 0 0 31 -3,-2.6 -1,-0.2 2,-0.2 -42,-0.1 0.526 85.3 93.3 69.6 6.0 63.1 60.3 42.8 47 48 A K S S+ 0 0 151 -43,-0.1 2,-0.3 -42,-0.1 -1,-0.1 0.534 77.7 45.7-108.0 -12.0 64.1 58.4 45.9 48 49 A H - 0 0 119 -5,-0.1 -5,-3.0 2,-0.0 2,-0.3 -0.903 60.1-163.2-130.0 160.9 61.8 55.4 45.9 49 50 A A E -C 42 0A 26 -2,-0.3 2,-0.5 -7,-0.3 -7,-0.3 -0.995 9.0-147.3-143.5 143.0 60.6 52.9 43.3 50 51 A I E -C 41 0A 99 -9,-2.7 -9,-2.3 -2,-0.3 2,-0.7 -0.954 1.2-159.8-119.6 116.9 57.7 50.5 43.2 51 52 A S E +C 40 0A 65 -2,-0.5 2,-0.3 -11,-0.3 -11,-0.2 -0.840 57.6 78.0 -88.6 112.9 58.0 47.2 41.4 52 53 A G S S- 0 0 21 -13,-2.5 2,-0.5 -2,-0.7 -13,-0.4 -0.954 79.3 -49.5 178.8-157.0 54.3 46.3 40.8 53 54 A Y - 0 0 120 -2,-0.3 2,-0.5 -15,-0.1 -2,-0.0 -0.931 36.2-146.7-116.9 127.8 51.1 46.7 38.8 54 55 A M - 0 0 36 -2,-0.5 8,-2.0 7,-0.0 9,-1.1 -0.779 17.1-172.0 -93.3 128.3 49.5 50.0 38.0 55 56 A Y B -D 61 0B 141 -2,-0.5 6,-0.2 6,-0.2 2,-0.2 -0.889 9.9-144.5-115.2 147.7 45.7 50.1 37.8 56 57 A N > - 0 0 58 4,-1.7 3,-2.1 -2,-0.3 0, 0.0 -0.474 38.4 -85.8-104.2-179.4 43.6 52.9 36.6 57 58 A E T 3 S+ 0 0 202 1,-0.3 -1,-0.0 -2,-0.2 -2,-0.0 0.712 127.5 52.3 -54.1 -28.3 40.2 54.1 37.7 58 59 A K T 3 S- 0 0 196 2,-0.1 -1,-0.3 0, 0.0 -3,-0.0 0.468 120.2-107.4 -90.4 -2.9 38.4 51.7 35.5 59 60 A G < + 0 0 48 -3,-2.1 2,-0.2 1,-0.3 -2,-0.1 0.493 66.3 151.4 92.7 3.1 40.3 48.8 36.9 60 61 A E - 0 0 87 1,-0.1 -4,-1.7 -5,-0.0 2,-1.3 -0.503 48.4-130.5 -71.0 133.4 42.5 48.2 33.9 61 62 A N B > -D 55 0B 15 -2,-0.2 4,-2.4 -6,-0.2 -6,-0.2 -0.736 26.4-176.3 -85.5 97.9 45.9 46.7 34.7 62 63 A L H > S+ 0 0 54 -8,-2.0 4,-2.6 -2,-1.3 5,-0.2 0.841 79.2 57.2 -63.6 -35.7 48.1 49.1 32.8 63 64 A S H > S+ 0 0 0 -9,-1.1 4,-2.6 2,-0.2 -1,-0.2 0.895 111.2 41.2 -64.6 -40.2 51.2 47.2 33.7 64 65 A N H > S+ 0 0 22 -10,-0.3 4,-0.8 2,-0.2 -2,-0.2 0.889 112.1 55.7 -74.3 -39.5 49.9 43.9 32.2 65 66 A T H >X S+ 0 0 37 -4,-2.4 4,-1.5 1,-0.2 3,-0.6 0.964 115.8 38.2 -55.9 -51.4 48.4 45.7 29.2 66 67 A L H 3X S+ 0 0 29 -4,-2.6 4,-2.1 1,-0.2 5,-0.4 0.944 108.9 58.7 -64.6 -53.3 51.8 47.2 28.4 67 68 A I H 3X>S+ 0 0 7 -4,-2.6 4,-0.6 1,-0.2 5,-0.6 0.652 110.0 50.5 -53.0 -13.2 53.9 44.1 29.4 68 69 A E H S+ 0 0 4 -4,-0.8 5,-4.5 -3,-0.6 4,-0.6 0.872 109.8 42.9 -93.3 -44.5 51.8 42.4 26.7 69 70 A K H <5S+ 0 0 118 -4,-1.5 -2,-0.2 -3,-0.3 -3,-0.1 0.697 124.5 38.5 -75.0 -19.3 52.1 44.7 23.7 70 71 A E H <5S+ 0 0 31 -4,-2.1 -1,-0.2 -5,-0.2 -3,-0.2 0.720 131.6 18.3-105.2 -27.8 55.9 45.2 24.4 71 72 A I H <5S+ 0 0 27 -4,-0.6 4,-0.3 -5,-0.4 -3,-0.2 0.715 134.8 23.9-113.8 -35.6 57.2 41.8 25.4 72 73 A Y T X44 S+ 0 0 10 0, 0.0 3,-1.3 0, 0.0 4,-0.5 0.898 93.8 54.9 -53.4 -62.8 55.4 41.2 19.1 75 76 A A G 34 S+ 0 0 25 -4,-0.3 4,-0.3 1,-0.3 234,-0.2 0.659 107.5 53.6 -55.3 -20.1 57.3 38.0 18.6 76 77 A G G << S+ 0 0 5 -3,-0.6 4,-0.3 -4,-0.6 -1,-0.3 -0.153 84.9 78.6-111.8 38.3 54.3 36.1 17.4 77 78 A R S <> S+ 0 0 107 -3,-1.3 4,-2.5 2,-0.2 5,-0.2 0.632 88.8 57.2-108.4 -28.7 53.0 38.4 14.6 78 79 A E H > S+ 0 0 32 -4,-0.5 4,-1.5 1,-0.2 -2,-0.1 0.886 112.5 46.6 -64.7 -37.0 55.5 37.1 12.1 79 80 A M H > S+ 0 0 0 -4,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.836 112.1 45.3 -73.1 -38.5 54.0 33.8 13.0 80 81 A W H > S+ 0 0 55 -4,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.827 118.5 46.7 -74.0 -30.9 50.3 34.9 12.7 81 82 A Q H X S+ 0 0 74 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.759 107.9 54.5 -80.6 -28.1 51.3 36.6 9.5 82 83 A R H < S+ 0 0 48 -4,-1.5 4,-0.3 2,-0.2 -2,-0.2 0.798 109.7 48.7 -75.2 -28.2 53.2 33.5 8.2 83 84 A M H >< S+ 0 0 0 -4,-1.2 3,-1.7 2,-0.2 -2,-0.2 0.928 107.6 53.3 -74.1 -46.5 50.1 31.5 8.7 84 85 A E H 3< S+ 0 0 93 -4,-1.8 4,-0.2 1,-0.3 -2,-0.2 0.855 109.0 52.0 -55.6 -35.0 47.9 34.0 6.9 85 86 A Q T 3< S+ 0 0 125 -4,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.525 93.5 89.0 -82.1 -7.6 50.3 33.7 4.0 86 87 A S S < S- 0 0 28 -3,-1.7 2,-1.6 -4,-0.3 97,-0.0 -0.394 95.4 -97.1 -83.7 166.9 50.2 29.9 3.7 87 88 A H + 0 0 97 -2,-0.1 46,-0.3 96,-0.1 2,-0.2 -0.661 58.2 174.7 -87.4 87.2 47.7 28.1 1.6 88 89 A W - 0 0 38 -2,-1.6 2,-0.5 -4,-0.2 44,-0.2 -0.594 31.5-117.5 -92.4 157.2 45.2 27.4 4.3 89 90 A L E -E 131 0C 7 42,-2.5 42,-2.4 -2,-0.2 2,-0.3 -0.804 28.2-130.2 -95.3 129.9 41.7 25.7 3.8 90 91 A L E +E 130 0C 47 -2,-0.5 2,-0.4 40,-0.2 40,-0.2 -0.628 24.8 178.8 -85.4 137.8 38.7 27.9 4.8 91 92 A D E +E 129 0C 3 38,-1.5 38,-2.5 -2,-0.3 2,-0.3 -0.877 61.2 1.5-137.1 98.0 36.1 26.5 7.1 92 93 A G S S- 0 0 29 -2,-0.4 2,-0.3 36,-0.2 36,-0.2 -0.791 108.5 -19.0 122.6-166.0 33.4 29.0 7.8 93 94 A K > - 0 0 129 29,-0.4 3,-1.3 34,-0.3 -2,-0.1 -0.588 46.4-141.5 -81.4 139.1 32.7 32.6 6.7 94 95 A K T 3 S+ 0 0 128 -2,-0.3 -1,-0.1 1,-0.3 34,-0.1 0.617 106.0 52.9 -73.2 -12.9 35.6 34.6 5.3 95 96 A D T 3 S+ 0 0 132 32,-0.1 -1,-0.3 30,-0.0 -2,-0.0 0.320 78.3 132.1-101.8 4.9 34.3 37.6 7.2 96 97 A A < - 0 0 4 -3,-1.3 30,-0.2 1,-0.1 32,-0.2 -0.393 54.1-143.8 -59.3 129.0 34.2 35.7 10.4 97 98 A P S S+ 0 0 100 0, 0.0 2,-0.5 0, 0.0 30,-0.2 0.806 80.2 65.4 -66.3 -37.1 35.8 37.9 13.1 98 99 A V E S-f 127 0C 34 28,-2.4 30,-2.3 129,-0.1 2,-0.5 -0.809 71.0-161.8 -94.2 127.0 37.6 35.2 15.1 99 100 A I E -f 128 0C 38 -2,-0.5 106,-0.5 28,-0.2 2,-0.4 -0.936 9.7-177.6-115.7 129.9 40.3 33.4 13.2 100 101 A V E -fG 129 204C 0 28,-2.1 30,-3.1 -2,-0.5 2,-0.4 -0.980 10.3-157.7-129.0 119.3 41.8 30.1 14.3 101 102 A Y E -fG 130 203C 1 102,-2.4 102,-3.1 -2,-0.4 2,-0.4 -0.756 13.8-172.3 -93.4 139.4 44.6 28.4 12.4 102 103 A V E -fG 131 202C 7 28,-2.1 30,-3.0 -2,-0.4 2,-0.7 -0.993 21.0-145.6-136.8 131.4 44.9 24.7 12.9 103 104 A F E +fG 132 201C 0 98,-2.4 98,-1.6 -2,-0.4 2,-0.3 -0.858 36.0 177.1 -91.4 121.3 47.7 22.3 11.8 104 105 A A E -f 133 0C 2 28,-1.5 30,-1.8 -2,-0.7 -2,-0.0 -0.905 25.1-152.2-128.6 155.3 45.9 19.0 10.9 105 106 A D > - 0 0 0 -2,-0.3 3,-1.0 28,-0.2 30,-0.1 -0.954 27.1-124.4-122.8 146.5 46.7 15.6 9.6 106 107 A P T 3 S+ 0 0 0 0, 0.0 2,-0.1 0, 0.0 29,-0.1 0.760 112.2 46.5 -57.6 -27.8 44.3 13.4 7.6 107 108 A F T 3 S+ 0 0 73 31,-0.1 34,-0.1 4,-0.0 28,-0.0 -0.375 81.9 112.3-115.6 54.2 44.9 10.6 10.2 108 109 A C X> - 0 0 7 -3,-1.0 4,-1.1 1,-0.1 3,-0.9 -0.928 48.1-162.1-127.5 107.2 44.6 12.5 13.4 109 110 A P H 3> S+ 0 0 83 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.820 90.7 52.7 -55.1 -38.3 41.6 11.5 15.5 110 111 A Y H 3> S+ 0 0 119 89,-0.2 4,-2.5 1,-0.2 5,-0.2 0.741 98.8 63.1 -73.7 -24.3 41.7 14.6 17.7 111 112 A C H <> S+ 0 0 2 -3,-0.9 4,-1.7 2,-0.2 -1,-0.2 0.898 106.3 47.7 -64.6 -38.1 41.7 16.9 14.7 112 113 A K H X S+ 0 0 33 -4,-1.1 4,-1.8 2,-0.2 -2,-0.2 0.901 111.4 47.9 -68.8 -44.4 38.3 15.4 13.9 113 114 A Q H X S+ 0 0 95 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.876 112.6 48.8 -66.2 -37.8 36.9 15.8 17.5 114 115 A F H X S+ 0 0 3 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.883 107.6 56.0 -68.6 -36.8 38.1 19.4 17.6 115 116 A W H < S+ 0 0 20 -4,-1.7 4,-0.4 -5,-0.2 -2,-0.2 0.896 110.1 45.4 -60.2 -40.3 36.5 20.0 14.2 116 117 A Q H >< S+ 0 0 106 -4,-1.8 3,-1.3 1,-0.2 -2,-0.2 0.899 108.0 56.8 -67.9 -44.0 33.2 18.8 15.7 117 118 A Q H 3< S+ 0 0 47 -4,-2.4 4,-0.2 1,-0.3 -1,-0.2 0.804 108.0 49.8 -57.5 -31.7 33.6 20.9 18.9 118 119 A A T 3X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 3,-0.4 0.545 77.7 99.7 -89.0 -7.0 33.9 24.0 16.7 119 120 A R H <> S+ 0 0 31 -3,-1.3 4,-3.5 -4,-0.4 5,-0.3 0.895 79.7 55.3 -43.0 -55.2 30.8 23.5 14.5 120 121 A P H > S+ 0 0 79 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.869 111.9 40.2 -46.0 -54.7 28.6 26.0 16.5 121 122 A W H >>S+ 0 0 33 -3,-0.4 6,-1.9 -4,-0.2 5,-1.4 0.857 117.1 49.7 -68.3 -36.7 30.9 29.0 16.3 122 123 A V H ><5S+ 0 0 5 -4,-2.1 3,-1.5 1,-0.2 -29,-0.4 0.975 112.8 46.5 -65.6 -52.5 31.8 28.3 12.7 123 124 A D H 3<5S+ 0 0 118 -4,-3.5 -2,-0.2 1,-0.3 -1,-0.2 0.776 106.3 59.2 -59.4 -30.4 28.1 27.9 11.7 124 125 A S H 3<5S- 0 0 82 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.692 112.2-119.5 -74.2 -17.8 27.2 31.1 13.6 125 126 A G T <<5S+ 0 0 18 -3,-1.5 -3,-0.2 -4,-0.6 -2,-0.1 0.513 89.1 106.4 90.7 6.5 29.6 33.0 11.4 126 127 A K S S- 0 0 116 1,-0.1 3,-1.3 0, 0.0 -31,-0.1 -0.772 77.2-110.3-122.0 167.1 51.0 7.9 8.8 139 140 A P T 3 S+ 0 0 107 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.872 123.1 42.0 -60.7 -38.1 52.6 6.3 5.7 140 141 A E T 3> S+ 0 0 113 1,-0.2 4,-2.3 2,-0.1 5,-0.2 0.284 88.8 98.6 -92.7 10.1 49.5 7.2 3.6 141 142 A S H <> S+ 0 0 0 -3,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.893 83.7 44.2 -65.9 -42.0 49.2 10.7 5.3 142 143 A P H > S+ 0 0 45 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.883 114.0 51.4 -70.0 -37.2 51.0 12.7 2.5 143 144 A A H > S+ 0 0 36 -4,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.929 114.2 43.0 -64.1 -46.5 49.0 10.8 -0.2 144 145 A T H X S+ 0 0 23 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.902 115.1 48.5 -67.9 -42.6 45.7 11.5 1.5 145 146 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.936 113.2 47.9 -63.0 -46.2 46.6 15.1 2.2 146 147 A A H X S+ 0 0 3 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.889 110.3 52.9 -60.7 -40.3 47.7 15.6 -1.4 147 148 A A H X S+ 0 0 5 -4,-2.2 4,-1.4 1,-0.2 3,-0.2 0.901 107.9 50.4 -62.1 -42.1 44.5 14.0 -2.6 148 149 A I H < S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.868 112.4 47.3 -64.7 -35.0 42.5 16.4 -0.5 149 150 A L H < S+ 0 0 19 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.673 108.9 55.8 -78.9 -17.7 44.4 19.3 -2.0 150 151 A A H < S+ 0 0 40 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.733 85.4 104.5 -84.4 -25.4 43.9 17.8 -5.5 151 152 A S S < S- 0 0 30 -4,-1.4 4,-0.1 -5,-0.1 -3,-0.0 -0.058 86.0-109.1 -55.0 159.8 40.1 17.7 -5.2 152 153 A K S S+ 0 0 196 1,-0.3 -1,-0.1 2,-0.1 -4,-0.0 0.843 113.8 22.9 -62.5 -40.3 38.1 20.4 -7.0 153 154 A D S >> S- 0 0 73 1,-0.1 4,-2.4 -5,-0.1 3,-0.6 -0.651 75.6-178.4-128.1 77.7 37.0 22.2 -3.9 154 155 A P H 3> S+ 0 0 27 0, 0.0 4,-3.1 0, 0.0 5,-0.2 0.830 79.4 53.4 -42.5 -49.7 39.7 21.3 -1.3 155 156 A A H 3> S+ 0 0 19 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.936 111.5 45.6 -57.0 -47.5 38.2 23.2 1.6 156 157 A K H <> S+ 0 0 101 -3,-0.6 4,-2.8 2,-0.2 5,-0.2 0.959 112.4 50.9 -60.3 -51.5 34.8 21.5 1.1 157 158 A T H X S+ 0 0 15 -4,-2.4 4,-3.3 1,-0.2 -2,-0.2 0.907 109.6 50.8 -52.5 -47.0 36.5 18.1 0.8 158 159 A W H X S+ 0 0 3 -4,-3.1 4,-2.5 -5,-0.2 5,-0.2 0.932 110.0 50.1 -59.1 -44.4 38.4 18.7 4.0 159 160 A Q H X S+ 0 0 61 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.929 113.7 44.8 -59.8 -45.7 35.2 19.7 5.8 160 161 A Q H X S+ 0 0 87 -4,-2.8 4,-2.7 2,-0.2 6,-0.2 0.933 110.9 55.1 -63.1 -44.8 33.4 16.6 4.6 161 162 A Y H <>S+ 0 0 7 -4,-3.3 5,-3.0 -5,-0.2 7,-0.4 0.915 112.6 41.2 -53.6 -48.8 36.5 14.4 5.4 162 163 A E H ><5S+ 0 0 5 -4,-2.5 3,-1.3 3,-0.2 -1,-0.2 0.885 114.8 51.8 -68.0 -40.6 36.5 15.7 9.1 163 164 A A H 3<5S+ 0 0 49 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.844 108.6 51.5 -65.3 -34.6 32.7 15.5 9.3 164 165 A S T ><5S- 0 0 44 -4,-2.7 3,-2.1 -5,-0.2 -1,-0.3 0.181 116.1-114.5 -89.0 17.8 32.7 11.9 8.1 165 166 A G T < 5S- 0 0 44 -3,-1.3 -3,-0.2 1,-0.3 -2,-0.1 0.823 72.4 -54.7 54.8 33.6 35.3 10.9 10.6 166 167 A G T 3 - 0 0 45 -2,-0.6 4,-2.2 -31,-0.1 5,-0.2 -0.174 19.3-110.2 -63.3 165.4 51.6 17.6 -7.8 178 179 A T H > S+ 0 0 128 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.908 118.7 50.5 -66.6 -39.4 54.6 19.9 -7.2 179 180 A E H > S+ 0 0 109 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.842 112.0 48.1 -66.6 -32.9 52.4 22.7 -5.9 180 181 A Q H > S+ 0 0 31 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.890 110.8 50.1 -72.5 -41.6 50.7 20.2 -3.5 181 182 A M H X S+ 0 0 76 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.860 111.6 50.7 -64.4 -36.1 54.0 18.8 -2.3 182 183 A K H X S+ 0 0 115 -4,-2.1 4,-3.5 2,-0.2 5,-0.3 0.929 107.9 49.7 -70.2 -43.4 55.1 22.4 -1.8 183 184 A V H X S+ 0 0 12 -4,-2.1 4,-2.5 1,-0.2 5,-0.2 0.924 115.5 45.9 -59.7 -42.8 52.1 23.4 0.3 184 185 A L H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.924 115.6 44.5 -66.8 -45.0 52.6 20.3 2.4 185 186 A S H X S+ 0 0 56 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.909 115.7 47.9 -67.4 -39.9 56.4 20.8 2.7 186 187 A D H X S+ 0 0 84 -4,-3.5 4,-2.4 2,-0.2 -2,-0.2 0.925 113.0 47.0 -66.3 -44.6 56.0 24.5 3.5 187 188 A N H X S+ 0 0 3 -4,-2.5 4,-2.7 -5,-0.3 -1,-0.2 0.891 110.6 53.9 -64.0 -37.8 53.2 23.9 6.1 188 189 A E H X S+ 0 0 45 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.868 109.6 47.9 -63.0 -37.4 55.4 21.2 7.7 189 190 A K H X S+ 0 0 99 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.912 111.9 48.3 -70.3 -44.2 58.3 23.6 8.0 190 191 A L H X S+ 0 0 2 -4,-2.4 4,-0.9 2,-0.2 -2,-0.2 0.940 110.9 51.2 -60.7 -47.9 56.1 26.4 9.5 191 192 A M H ><>S+ 0 0 10 -4,-2.7 5,-1.8 1,-0.2 3,-0.6 0.891 110.9 49.3 -55.0 -42.4 54.6 23.9 12.0 192 193 A D H ><5S+ 0 0 104 -4,-1.7 3,-1.9 1,-0.2 -1,-0.2 0.912 105.7 55.8 -65.4 -42.9 58.1 22.8 12.9 193 194 A D H 3<5S+ 0 0 35 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.708 106.3 54.5 -62.7 -16.9 59.2 26.4 13.4 194 195 A L T <<5S- 0 0 9 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.475 109.9-121.3 -96.0 -4.3 56.3 26.6 15.9 195 196 A G T < 5 + 0 0 29 -3,-1.9 2,-0.9 -4,-0.3 -3,-0.2 0.670 65.4 144.1 72.1 17.2 57.4 23.7 18.0 196 197 A A < + 0 0 1 -5,-1.8 -1,-0.2 1,-0.2 -2,-0.1 -0.765 4.9 143.5 -96.8 97.7 54.0 22.1 17.3 197 198 A N + 0 0 118 -2,-0.9 2,-0.3 -3,-0.1 -1,-0.2 0.844 54.4 64.4-102.2 -44.1 54.3 18.4 16.9 198 199 A V S S- 0 0 93 2,-0.1 18,-0.2 1,-0.0 -1,-0.0 -0.672 90.1 -99.0 -82.8 137.2 51.2 16.8 18.4 199 200 A M S S+ 0 0 10 -2,-0.3 -89,-0.2 16,-0.1 18,-0.1 -0.785 96.0 48.6-115.2 160.2 48.0 17.7 16.5 200 201 A P S S- 0 0 0 0, 0.0 16,-2.6 0, 0.0 2,-0.7 0.459 70.9-169.4 -70.6 144.0 45.7 19.3 16.3 201 202 A A E -GH 103 215C 0 -98,-1.6 -98,-2.4 14,-0.2 2,-0.5 -0.922 11.6-160.9-105.8 107.7 48.0 22.3 16.8 202 203 A I E -GH 102 214C 0 12,-3.7 12,-2.6 -2,-0.7 2,-0.4 -0.794 11.3-173.8-100.0 127.1 45.7 25.3 17.4 203 204 A Y E +GH 101 213C 4 -102,-3.1 -102,-2.4 -2,-0.5 2,-0.3 -0.967 15.6 149.5-122.8 131.2 46.7 28.9 17.0 204 205 A Y E -GH 100 212C 9 8,-1.4 8,-2.9 -2,-0.4 2,-0.4 -0.930 40.6-103.3-149.7 171.9 44.6 31.9 17.9 205 206 A M E - H 0 211C 40 -106,-0.5 6,-0.2 -2,-0.3 -106,-0.1 -0.865 30.3-132.6-106.8 135.6 44.7 35.5 19.1 206 207 A S > - 0 0 25 4,-1.7 3,-1.7 -2,-0.4 -1,-0.1 -0.074 35.9 -94.9 -73.3 177.8 43.9 36.6 22.6 207 208 A K T 3 S+ 0 0 152 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.835 132.3 45.3 -63.4 -30.7 41.6 39.6 23.5 208 209 A E T 3 S- 0 0 100 2,-0.1 -1,-0.3 -140,-0.0 -135,-0.1 0.095 122.9-108.8-100.3 20.2 44.8 41.6 23.8 209 210 A N < + 0 0 88 -3,-1.7 2,-0.4 1,-0.2 -2,-0.1 0.823 66.3 142.0 61.4 43.6 46.2 40.2 20.5 210 211 A T - 0 0 7 -135,-0.0 -4,-1.7 -133,-0.0 2,-0.7 -0.888 60.1 -96.6-113.5 148.1 49.0 37.9 21.6 211 212 A L E -H 205 0C 30 -2,-0.4 2,-0.2 -139,-0.3 -6,-0.2 -0.468 46.1-172.6 -68.6 106.9 49.7 34.5 19.9 212 213 A Q E -H 204 0C 19 -8,-2.9 -8,-1.4 -2,-0.7 2,-0.3 -0.599 6.3-155.3 -98.1 160.7 48.1 31.7 21.9 213 214 A Q E -H 203 0C 18 -10,-0.2 2,-0.4 -2,-0.2 -10,-0.2 -0.997 11.4-176.2-140.5 139.6 48.5 28.0 21.3 214 215 A A E -H 202 0C 1 -12,-2.6 -12,-3.7 -2,-0.3 2,-0.4 -0.998 10.7-164.6-133.5 132.6 46.4 24.9 22.1 215 216 A V E -H 201 0C 24 32,-3.2 34,-0.3 -2,-0.4 -14,-0.2 -0.980 53.4 -4.8-125.5 129.3 47.6 21.4 21.4 216 217 A G S S- 0 0 10 -16,-2.6 -14,-0.1 -2,-0.4 -2,-0.0 -0.524 115.6 -17.1 92.0-163.2 45.4 18.3 21.3 217 218 A L S S- 0 0 38 -2,-0.2 -2,-0.1 -18,-0.1 -106,-0.1 -0.701 74.1-133.9 -83.2 116.6 41.7 18.2 22.1 218 219 A P - 0 0 9 0, 0.0 2,-0.1 0, 0.0 29,-0.1 -0.279 13.9-125.0 -66.3 153.0 40.8 21.3 24.1 219 220 A D > - 0 0 6 27,-0.2 4,-2.8 1,-0.1 5,-0.2 -0.441 41.7 -86.4 -89.4 173.5 38.7 21.1 27.2 220 221 A Q H > S+ 0 0 112 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.852 127.8 46.5 -47.3 -42.5 35.5 23.1 27.4 221 222 A K H > S+ 0 0 61 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.946 112.6 44.3 -69.5 -53.8 37.3 26.1 28.8 222 223 A T H > S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.880 113.5 57.2 -59.6 -34.3 40.2 26.3 26.4 223 224 A L H X S+ 0 0 5 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.892 107.3 44.3 -63.1 -43.8 37.6 25.7 23.7 224 225 A N H <>S+ 0 0 41 -4,-1.8 5,-3.5 -5,-0.2 -1,-0.2 0.855 114.0 51.1 -71.0 -33.3 35.5 28.7 24.6 225 226 A I H ><5S+ 0 0 60 -4,-2.2 3,-1.0 3,-0.2 -2,-0.2 0.889 109.9 49.1 -69.9 -38.8 38.6 30.8 24.9 226 227 A I H 3<5S+ 0 0 2 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.927 110.7 52.1 -64.2 -42.8 39.8 29.7 21.4 227 228 A M T 3<5S- 0 0 0 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.357 123.7 -98.0 -77.8 4.5 36.4 30.5 20.0 228 229 A G T < 5 0 0 15 -3,-1.0 -3,-0.2 1,-0.3 -2,-0.1 0.698 360.0 360.0 87.6 17.5 36.1 34.1 21.3 229 230 A N < 0 0 109 -5,-3.5 -1,-0.3 -6,-0.2 0, 0.0 -0.446 360.0 360.0 -98.4 360.0 34.0 33.2 24.3 230 !* 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 0.0 231 2 B E 0 0 141 0, 0.0 3,-0.0 0, 0.0 -12,-0.0 0.000 360.0 360.0 360.0 21.0 37.3 16.8 30.5 232 3 B L - 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