==== 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 TRANSFERASE 18-AUG-09 3IPP . COMPND 2 MOLECULE: PUTATIVE THIOSULFATE SULFURTRANSFERASE YNJE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K-12; . AUTHOR P.HAENZELMANN,J.KUPER,H.SCHINDELIN . 828 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35397.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 524 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 52 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 177 21.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.9 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 7 4 1 1 2 5 0 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 8 6 4 4 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 . 6 4 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 2 4 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 24 A A 0 0 102 0, 0.0 92,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -74.9 -15.7 63.5 25.5 2 25 A E - 0 0 167 1,-0.1 98,-0.2 0, 0.0 2,-0.1 -0.050 360.0-103.6 -71.2 159.4 -16.6 59.9 26.6 3 26 A L - 0 0 63 1,-0.1 98,-0.2 96,-0.1 -1,-0.1 -0.385 30.0-123.5 -68.0 142.5 -15.0 56.5 26.0 4 27 A A - 0 0 43 96,-2.4 98,-0.3 1,-0.2 -1,-0.1 -0.136 61.2 -46.4 -67.7-178.7 -16.5 53.9 23.5 5 28 A K - 0 0 172 96,-0.1 -1,-0.2 1,-0.1 0, 0.0 -0.226 65.2-104.2 -53.8 137.0 -17.4 50.4 24.8 6 29 A P - 0 0 79 0, 0.0 2,-0.4 0, 0.0 97,-0.2 -0.301 39.4-158.0 -55.2 141.8 -14.9 48.5 27.0 7 30 A L B -a 103 0A 9 95,-2.3 97,-2.3 4,-0.0 98,-0.4 -0.972 11.3-134.4-126.1 142.6 -13.1 45.7 25.1 8 31 A T > - 0 0 41 -2,-0.4 4,-2.5 95,-0.2 5,-0.2 -0.547 35.4-107.0 -81.3 161.9 -11.3 42.6 26.4 9 32 A L H > S+ 0 0 11 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.912 121.8 54.0 -50.6 -46.1 -7.9 41.7 24.9 10 33 A D H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.909 110.5 44.5 -58.5 -47.1 -9.6 38.9 23.0 11 34 A Q H > S+ 0 0 80 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.887 111.1 54.1 -66.2 -37.0 -12.2 41.2 21.4 12 35 A L H <>S+ 0 0 3 -4,-2.5 5,-3.2 2,-0.2 -2,-0.2 0.870 109.6 48.0 -64.0 -41.8 -9.5 43.8 20.6 13 36 A Q H ><5S+ 0 0 93 -4,-2.4 3,-2.4 3,-0.2 -2,-0.2 0.960 110.0 51.8 -61.6 -51.2 -7.5 41.2 18.8 14 37 A Q H 3<5S+ 0 0 125 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.803 112.0 47.8 -53.8 -33.1 -10.6 40.0 16.9 15 38 A Q T 3<5S- 0 0 86 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.305 113.2-118.9 -95.9 9.8 -11.2 43.6 15.9 16 39 A N T < 5 + 0 0 136 -3,-2.4 -3,-0.2 1,-0.2 -2,-0.1 0.841 64.6 146.5 56.0 39.4 -7.6 44.2 14.8 17 40 A G < - 0 0 16 -5,-3.2 2,-0.4 -6,-0.1 59,-0.2 -0.384 43.4-120.2 -95.2 179.2 -7.2 46.9 17.4 18 41 A K E -b 76 0B 67 57,-2.0 59,-2.4 -2,-0.1 2,-0.4 -0.959 12.2-135.8-123.9 143.7 -4.2 48.0 19.5 19 42 A A E -b 77 0B 5 -2,-0.4 27,-3.5 57,-0.2 2,-0.6 -0.758 14.5-154.0 -91.5 138.0 -3.7 48.2 23.3 20 43 A I E -bc 78 46B 0 57,-3.1 59,-1.9 -2,-0.4 2,-0.6 -0.943 2.6-154.4-120.2 113.3 -2.0 51.2 24.8 21 44 A D E -bc 79 47B 0 25,-3.5 27,-2.5 -2,-0.6 59,-0.2 -0.785 9.5-172.3 -82.1 118.0 -0.2 50.9 28.1 22 45 A T + 0 0 0 57,-2.0 28,-1.7 -2,-0.6 29,-0.3 0.269 47.5 105.5-102.7 9.7 -0.3 54.3 29.7 23 46 A R S S- 0 0 5 26,-0.2 5,-0.1 1,-0.2 25,-0.1 -0.318 86.6 -76.5 -78.6 165.4 2.1 53.6 32.6 24 47 A P >> - 0 0 45 0, 0.0 4,-1.8 0, 0.0 3,-1.4 -0.340 48.3-109.6 -60.8 151.6 5.6 54.8 32.9 25 48 A S H 3> S+ 0 0 5 1,-0.3 4,-3.4 2,-0.2 5,-0.2 0.836 113.9 69.9 -56.3 -33.5 8.0 52.7 30.7 26 49 A A H 3>>S+ 0 0 9 1,-0.2 5,-2.3 2,-0.2 4,-0.7 0.878 107.8 36.8 -49.5 -42.3 9.6 51.1 33.7 27 50 A F H <45S+ 0 0 29 -3,-1.4 13,-0.6 2,-0.2 3,-0.5 0.857 113.5 55.0 -81.4 -39.9 6.4 49.2 34.3 28 51 A Y H <5S+ 0 0 4 -4,-1.8 13,-0.5 1,-0.2 -2,-0.2 0.885 107.7 54.9 -51.6 -39.1 5.7 48.6 30.7 29 52 A N H <5S- 0 0 4 -4,-3.4 87,-4.0 -5,-0.2 90,-0.2 0.733 133.4 -80.1 -70.2 -26.6 9.3 47.1 30.6 30 53 A G T <5S+ 0 0 0 -4,-0.7 -3,-0.2 -3,-0.5 -2,-0.1 0.222 82.1 134.5 142.7 -19.3 8.7 44.5 33.3 31 54 A W < - 0 0 2 -5,-2.3 9,-0.3 -6,-0.2 -1,-0.3 -0.471 55.3-123.9 -65.1 126.0 9.0 46.2 36.7 32 55 A P - 0 0 13 0, 0.0 7,-0.1 0, 0.0 106,-0.1 -0.308 5.0-138.7 -62.3 151.4 6.1 45.1 39.0 33 56 A Q S S+ 0 0 93 5,-0.4 2,-0.3 1,-0.2 6,-0.1 0.750 91.5 20.1 -86.5 -25.5 3.9 47.8 40.5 34 57 A T S > S- 0 0 102 4,-0.2 3,-2.5 103,-0.0 -1,-0.2 -0.943 110.3 -74.8-130.2 160.3 3.8 46.0 43.8 35 58 A L T 3 S+ 0 0 62 -2,-0.3 -2,-0.1 1,-0.3 102,-0.0 -0.239 121.7 5.0 -48.3 134.6 6.2 43.4 45.1 36 59 A N T 3 S+ 0 0 147 1,-0.2 -1,-0.3 -4,-0.1 3,-0.1 0.488 103.4 139.7 68.0 2.2 5.4 40.0 43.3 37 60 A G < - 0 0 16 -3,-2.5 -1,-0.2 1,-0.2 0, 0.0 -0.148 64.6 -55.5 -76.8 172.0 2.9 41.9 41.1 38 61 A P - 0 0 40 0, 0.0 2,-0.6 0, 0.0 -5,-0.4 -0.094 54.9-143.8 -45.9 137.7 2.2 41.4 37.3 39 62 A S - 0 0 34 71,-0.2 2,-0.2 -7,-0.1 -8,-0.1 -0.890 52.8 -13.2-117.3 105.6 5.4 41.9 35.3 40 63 A G S S- 0 0 0 -13,-0.6 75,-0.2 -2,-0.6 2,-0.2 -0.603 80.0 -56.4 111.1-167.0 5.2 43.6 31.9 41 64 A H B -E 114 0C 14 73,-2.8 73,-3.1 -13,-0.5 3,-0.1 -0.649 53.9 -83.4-116.5 170.6 2.6 44.6 29.3 42 65 A E > - 0 0 0 71,-0.2 3,-2.8 -2,-0.2 71,-0.1 -0.319 69.4 -70.6 -68.7 151.9 -0.1 42.9 27.2 43 66 A L T 3 S- 0 0 96 69,-0.4 -24,-0.2 1,-0.3 -1,-0.2 -0.185 117.6 -9.1 -50.4 123.6 0.9 41.2 23.9 44 67 A A T 3 S+ 0 0 62 1,-0.2 -1,-0.3 -3,-0.1 -25,-0.1 0.546 92.6 160.1 62.2 10.1 1.9 43.9 21.4 45 68 A A < - 0 0 0 -3,-2.8 -25,-0.2 -27,-0.1 2,-0.2 -0.279 35.2-133.0 -52.2 142.1 0.7 46.7 23.6 46 69 A L E -c 20 0B 20 -27,-3.5 -25,-3.5 2,-0.0 2,-0.5 -0.573 14.5-127.8 -90.1 167.6 2.1 50.1 22.8 47 70 A N E +c 21 0B 9 -27,-0.2 2,-0.3 -2,-0.2 -25,-0.2 -0.974 36.7 157.8-123.6 115.3 3.5 52.4 25.6 48 71 A L - 0 0 0 -27,-2.5 2,-0.2 -2,-0.5 40,-0.1 -0.798 27.4-155.8-134.4 90.5 2.3 55.9 25.7 49 72 A S > - 0 0 0 -2,-0.3 3,-1.4 1,-0.1 4,-0.4 -0.499 16.2-138.6 -65.8 131.0 2.9 57.1 29.3 50 73 A A G > S+ 0 0 14 -28,-1.7 3,-1.3 1,-0.2 4,-0.4 0.827 102.7 67.6 -54.4 -32.8 0.6 60.0 30.4 51 74 A S G 3 S+ 0 0 60 -29,-0.3 -1,-0.2 1,-0.3 3,-0.2 0.719 95.4 55.6 -66.1 -20.0 3.7 61.5 32.1 52 75 A W G X S+ 0 0 2 -3,-1.4 3,-2.6 1,-0.2 -1,-0.3 0.705 83.5 88.5 -77.2 -21.4 5.2 62.1 28.6 53 76 A L G X S+ 0 0 13 -3,-1.3 3,-1.8 -4,-0.4 -1,-0.2 0.793 79.5 57.2 -57.2 -38.3 2.3 64.2 27.3 54 77 A D G 3 S+ 0 0 136 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.601 109.4 48.8 -66.6 -11.9 3.4 67.6 28.5 55 78 A K G < S+ 0 0 95 -3,-2.6 2,-0.5 -4,-0.1 -1,-0.3 0.113 95.2 85.5-115.0 20.8 6.6 67.0 26.5 56 79 A M < - 0 0 12 -3,-1.8 375,-0.1 4,-0.0 -1,-0.0 -0.974 66.8-152.1-118.8 113.4 4.9 65.9 23.2 57 80 A S > - 0 0 21 -2,-0.5 4,-2.4 1,-0.1 5,-0.2 -0.245 38.4 -93.8 -69.0 169.6 3.7 68.7 20.8 58 81 A T H > S+ 0 0 91 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.924 128.6 46.1 -46.2 -48.9 0.7 68.1 18.6 59 82 A E H > S+ 0 0 44 371,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.806 107.4 56.0 -76.2 -25.0 3.1 67.0 15.8 60 83 A Q H > S+ 0 0 49 370,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.948 111.1 45.1 -68.7 -41.9 5.1 64.8 18.0 61 84 A L H X S+ 0 0 3 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.918 112.1 50.7 -62.3 -47.6 1.9 62.9 19.0 62 85 A N H X S+ 0 0 55 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.932 111.9 49.3 -54.9 -44.4 0.7 62.8 15.3 63 86 A A H X S+ 0 0 18 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.905 110.5 49.3 -63.4 -40.9 4.1 61.3 14.4 64 87 A W H X S+ 0 0 23 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.879 110.3 51.0 -68.7 -40.5 3.9 58.8 17.2 65 88 A I H ><>S+ 0 0 7 -4,-2.6 5,-1.8 2,-0.2 3,-0.8 0.963 114.1 43.6 -58.8 -54.5 0.4 57.7 16.1 66 89 A K H ><5S+ 0 0 75 -4,-2.7 3,-1.4 1,-0.2 -2,-0.2 0.898 110.2 56.2 -56.5 -43.2 1.5 57.2 12.5 67 90 A Q H 3<5S+ 0 0 100 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.693 109.4 45.4 -67.3 -23.7 4.6 55.5 13.5 68 91 A H T <<5S- 0 0 13 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.334 112.4-121.1-100.0 5.0 2.7 52.9 15.5 69 92 A N T < 5 + 0 0 119 -3,-1.4 2,-0.8 -4,-0.4 -3,-0.2 0.844 45.2 171.5 64.5 38.2 0.2 52.4 12.6 70 93 A L < - 0 0 10 -5,-1.8 2,-0.2 2,-0.0 -1,-0.2 -0.716 25.8-144.3 -76.7 112.3 -2.9 53.4 14.6 71 94 A K > - 0 0 160 -2,-0.8 3,-0.8 4,-0.1 -5,-0.0 -0.629 21.9-115.6 -79.6 145.7 -5.6 53.6 11.9 72 95 A T T 3 S+ 0 0 61 1,-0.3 26,-2.5 -2,-0.2 27,-0.5 0.788 108.6 28.7 -61.2 -34.6 -8.0 56.3 12.8 73 96 A D T 3 S+ 0 0 65 24,-0.2 -1,-0.3 25,-0.2 3,-0.1 0.495 91.9 111.4-100.9 -8.0 -11.2 54.2 13.4 74 97 A A S < S- 0 0 27 -3,-0.8 25,-0.4 1,-0.1 24,-0.1 -0.386 82.9 -91.7 -66.5 140.9 -9.5 51.0 14.5 75 98 A P - 0 0 10 0, 0.0 -57,-2.0 0, 0.0 2,-0.4 -0.320 37.7-164.7 -59.0 136.9 -10.2 50.3 18.2 76 99 A V E -bd 18 100B 1 23,-2.7 25,-3.1 -59,-0.2 2,-0.5 -0.999 3.7-164.0-116.1 127.8 -7.6 51.6 20.8 77 100 A A E -bd 19 101B 0 -59,-2.4 -57,-3.1 -2,-0.4 25,-0.3 -0.966 7.6-159.2-116.9 120.7 -7.9 50.0 24.3 78 101 A L E +bd 20 102B 1 23,-2.7 25,-3.2 -2,-0.5 2,-0.3 -0.644 11.8 176.9 -96.9 151.0 -6.1 51.9 27.1 79 102 A Y E +b 21 0B 9 -59,-1.9 -57,-2.0 -2,-0.2 2,-0.3 -0.965 31.3 68.2-145.7 165.5 -5.0 50.6 30.5 80 103 A G S S- 0 0 29 -2,-0.3 2,-0.1 -59,-0.2 -57,-0.0 -0.853 87.8 -3.8 128.6-161.8 -3.1 51.8 33.6 81 104 A N > - 0 0 82 -2,-0.3 4,-2.9 1,-0.1 5,-0.2 -0.406 68.6-120.2 -60.3 142.8 -3.9 54.4 36.3 82 105 A D H > S+ 0 0 133 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.835 110.7 49.0 -49.9 -51.1 -7.2 56.2 35.8 83 106 A K H > S+ 0 0 166 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.893 115.7 46.0 -60.2 -41.3 -5.8 59.8 35.7 84 107 A D H > S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.921 111.4 50.5 -66.7 -46.8 -3.2 58.6 33.1 85 108 A V H X S+ 0 0 15 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.923 113.8 47.1 -59.3 -41.6 -5.8 56.7 31.1 86 109 A D H X S+ 0 0 73 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.900 108.7 52.1 -73.2 -38.8 -7.9 59.8 31.1 87 110 A A H X S+ 0 0 40 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.873 113.1 46.1 -60.0 -37.0 -5.1 62.2 30.1 88 111 A V H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.3 0.889 108.5 55.9 -74.7 -39.6 -4.2 59.9 27.1 89 112 A K H X S+ 0 0 17 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.926 108.1 48.8 -55.3 -48.6 -7.8 59.6 26.0 90 113 A T H X S+ 0 0 57 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.941 113.9 45.7 -58.7 -51.1 -8.1 63.3 25.8 91 114 A R H X S+ 0 0 45 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.905 113.1 47.7 -62.8 -44.2 -5.0 63.7 23.8 92 115 A L H X>S+ 0 0 0 -4,-3.1 5,-2.2 2,-0.2 4,-0.5 0.884 111.5 53.3 -65.7 -33.7 -5.7 60.9 21.4 93 116 A Q H ><5S+ 0 0 57 -4,-2.5 3,-1.1 -5,-0.3 -2,-0.2 0.932 108.3 48.4 -62.4 -49.3 -9.2 62.4 21.0 94 117 A K H 3<5S+ 0 0 148 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.876 108.0 55.6 -59.4 -34.8 -7.8 65.7 20.1 95 118 A A H 3<5S- 0 0 43 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.599 125.0-104.1 -74.5 -11.0 -5.4 64.0 17.6 96 119 A G T <<5 + 0 0 38 -3,-1.1 2,-0.2 -4,-0.5 -3,-0.2 0.558 65.4 151.0 104.5 7.8 -8.5 62.5 16.0 97 120 A L < - 0 0 13 -5,-2.2 -1,-0.3 1,-0.1 3,-0.2 -0.541 24.9-166.5 -68.1 137.0 -8.7 58.8 17.0 98 121 A T + 0 0 83 -26,-2.5 2,-0.4 -2,-0.2 -25,-0.2 0.565 67.8 54.3-110.9 -12.8 -12.4 57.8 17.0 99 122 A H + 0 0 51 -27,-0.5 -23,-2.7 -25,-0.4 2,-0.6 -0.684 63.9 161.2-127.3 79.1 -12.7 54.4 18.8 100 123 A I E +d 76 0B 7 -2,-0.4 -96,-2.4 -25,-0.2 2,-0.2 -0.892 7.9 154.1-106.4 116.7 -11.1 54.8 22.3 101 124 A S E -d 77 0B 0 -25,-3.1 -23,-2.7 -2,-0.6 2,-0.3 -0.748 43.6-102.2-122.7 172.7 -12.0 52.2 25.0 102 125 A I E -d 78 0B 71 -98,-0.3 -95,-2.3 -25,-0.3 2,-1.2 -0.748 33.4-117.4 -89.5 145.3 -10.4 50.8 28.1 103 126 A L B > -a 7 0A 5 -25,-3.2 3,-2.3 -2,-0.3 -95,-0.2 -0.714 32.5-160.6 -77.0 95.9 -8.8 47.3 27.9 104 127 A S T 3 S+ 0 0 62 -97,-2.3 -96,-0.2 -2,-1.2 -1,-0.2 0.834 81.4 35.7 -59.2 -42.6 -11.2 45.8 30.4 105 128 A D T > S+ 0 0 41 -98,-0.4 3,-1.6 -3,-0.1 -1,-0.3 0.142 84.2 154.0 -98.8 21.6 -9.2 42.7 31.5 106 129 A A T < + 0 0 24 -3,-2.3 -26,-0.1 1,-0.3 -65,-0.0 -0.145 69.7 1.6 -47.8 138.8 -5.8 44.4 31.3 107 130 A L T 3 S+ 0 0 34 2,-0.1 -1,-0.3 1,-0.1 6,-0.0 0.679 96.7 118.2 57.8 23.6 -3.1 43.0 33.5 108 131 A S < + 0 0 63 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.596 68.2 48.6 -97.4 -13.9 -5.4 40.3 34.8 109 132 A E > - 0 0 98 -4,-0.2 3,-1.7 1,-0.1 -1,-0.2 -0.867 64.9-172.5-127.7 92.5 -3.5 37.2 33.5 110 133 A P G > S+ 0 0 81 0, 0.0 3,-1.4 0, 0.0 -71,-0.2 0.776 79.5 67.7 -56.9 -29.3 0.2 37.6 34.5 111 134 A S G 3 S+ 0 0 115 1,-0.3 -2,-0.0 -73,-0.0 0, 0.0 0.632 98.6 50.6 -70.7 -13.9 1.2 34.5 32.5 112 135 A R G < S+ 0 0 71 -3,-1.7 -69,-0.4 2,-0.1 -1,-0.3 0.293 85.1 113.3-105.0 8.8 0.5 36.2 29.1 113 136 A L < - 0 0 19 -3,-1.4 2,-0.4 -4,-0.1 -71,-0.2 -0.392 56.5-138.3 -81.6 160.1 2.4 39.5 29.7 114 137 A Q B +E 41 0C 83 -73,-3.1 -73,-2.8 -86,-0.1 2,-0.3 -0.947 23.8 179.9-119.9 140.2 5.6 40.5 27.7 115 138 A K - 0 0 98 -2,-0.4 -85,-0.2 -75,-0.2 -86,-0.1 -0.905 41.7 -91.1-136.6 159.7 8.6 42.1 29.3 116 139 A L > - 0 0 5 -87,-4.0 3,-1.5 -2,-0.3 4,-0.2 -0.623 47.8-125.4 -60.7 121.4 12.0 43.4 28.4 117 140 A P T 3 S+ 0 0 60 0, 0.0 261,-0.2 0, 0.0 -1,-0.1 0.821 104.7 20.9 -50.4 -34.6 14.0 40.2 28.9 118 141 A H T > S+ 0 0 82 259,-2.6 3,-2.0 1,-0.1 4,-0.2 -0.399 74.0 148.2-127.8 57.5 16.4 42.0 31.4 119 142 A F G X + 0 0 15 -3,-1.5 3,-2.0 1,-0.3 -1,-0.1 0.810 64.3 74.9 -58.8 -27.3 14.3 45.0 32.5 120 143 A E G 3 S+ 0 0 43 1,-0.3 -1,-0.3 -4,-0.2 3,-0.1 0.588 84.6 64.9 -65.0 -8.5 16.0 44.7 35.9 121 144 A Q G < S+ 0 0 17 -3,-2.0 109,-2.9 1,-0.2 2,-0.6 0.598 95.6 60.5 -87.7 -17.9 19.2 46.2 34.3 122 145 A L E < S-f 230 0D 5 -3,-2.0 -1,-0.2 -4,-0.2 109,-0.2 -0.920 80.5-172.5-110.6 94.0 17.4 49.5 33.7 123 146 A V E -f 231 0D 0 107,-2.6 109,-3.3 -2,-0.6 -2,-0.1 -0.349 12.7-140.7 -86.4 169.3 16.3 50.7 37.1 124 147 A Y > - 0 0 36 107,-0.2 4,-2.0 -2,-0.1 3,-0.5 -0.890 28.8-101.6-128.5 159.7 14.1 53.7 38.0 125 148 A P H > S+ 0 0 16 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.856 116.0 49.8 -52.8 -45.1 14.4 56.2 40.8 126 149 A Q H > S+ 0 0 113 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.868 110.2 51.1 -67.4 -39.2 11.8 54.9 43.2 127 150 A W H > S+ 0 0 4 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.949 112.6 47.5 -54.9 -51.9 13.3 51.3 43.0 128 151 A L H X S+ 0 0 1 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.902 112.7 47.8 -58.9 -44.7 16.7 52.7 43.8 129 152 A H H X S+ 0 0 39 -4,-2.8 4,-1.3 -5,-0.2 -1,-0.2 0.915 111.1 51.2 -64.9 -42.9 15.4 54.8 46.7 130 153 A D H X>S+ 0 0 41 -4,-2.6 5,-2.5 1,-0.2 4,-0.7 0.856 109.0 52.1 -61.2 -35.8 13.5 51.7 48.1 131 154 A L H ><5S+ 0 0 8 -4,-2.3 3,-0.7 1,-0.2 -1,-0.2 0.900 107.5 52.6 -66.8 -42.3 16.7 49.7 47.9 132 155 A Q H 3<5S+ 0 0 40 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.763 107.5 50.1 -65.2 -30.2 18.6 52.3 49.8 133 156 A Q H 3<5S- 0 0 152 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.599 121.7-105.0 -91.5 -3.4 16.2 52.4 52.6 134 157 A G T <<5 + 0 0 58 -3,-0.7 2,-0.2 -4,-0.7 -3,-0.2 0.611 65.3 154.2 96.7 15.4 16.3 48.6 53.0 135 158 A K < - 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h 0 170D 23 18,-2.1 20,-2.1 -2,-0.5 2,-0.3 -0.974 52.8 -85.1-154.9 161.0 30.7 62.2 34.1 152 175 A W S S- 0 0 133 -2,-0.3 18,-0.1 18,-0.2 60,-0.0 -0.570 89.4 -16.0 -66.2 127.2 33.5 63.6 32.1 153 176 A G S S- 0 0 8 -2,-0.3 18,-0.2 2,-0.0 -2,-0.2 0.044 107.6 -13.5 79.0-178.8 36.4 65.1 34.2 154 177 A A S S- 0 0 63 1,-0.1 2,-0.1 16,-0.1 15,-0.1 -0.013 89.7 -73.8 -53.1 160.2 36.5 66.1 38.0 155 178 A P + 0 0 36 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.359 67.0 143.2 -59.8 127.3 33.2 66.4 40.1 156 179 A K S >> S+ 0 0 127 -3,-0.1 3,-1.1 -2,-0.1 4,-1.0 0.450 74.8 22.4-122.7 -85.3 31.2 69.6 39.2 157 180 A L H 3> S+ 0 0 105 1,-0.3 4,-2.4 2,-0.2 3,-0.4 0.855 118.9 66.1 -55.3 -34.2 27.4 69.2 39.3 158 181 A Y H 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 90,-0.1 0.878 95.2 56.3 -53.0 -41.6 27.9 66.2 41.5 159 182 A L H <4 S+ 0 0 67 -3,-1.1 89,-3.1 1,-0.2 -1,-0.2 0.877 108.3 48.0 -60.2 -37.4 29.3 68.7 44.2 160 183 A I H < S- 0 0 95 -4,-1.0 2,-0.3 -3,-0.4 -2,-0.2 0.916 133.5 -25.9 -67.6 -48.1 26.0 70.6 44.0 161 184 A S < + 0 0 20 -4,-2.4 2,-0.3 86,-0.1 -1,-0.3 -0.941 62.5 162.3-169.4 150.2 23.8 67.5 44.3 162 185 A H B -J 246 0E 2 84,-1.8 84,-2.9 -2,-0.3 3,-0.1 -0.978 51.1 -66.7-161.4 161.8 23.8 63.7 43.7 163 186 A I > - 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