==== 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 3IPO . 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) . 36015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 97 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 25 3.0 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 . 50 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 175 21.1 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 3 6 3 2 2 1 5 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 8 6 3 5 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 5 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 . 5 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 0 107 0, 0.0 92,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -45.4 -15.4 63.7 25.8 2 25 A E - 0 0 183 1,-0.1 98,-0.2 0, 0.0 0, 0.0 -0.244 360.0-108.7 -62.7 141.7 -16.7 60.4 27.2 3 26 A L - 0 0 72 1,-0.1 98,-0.2 96,-0.1 -1,-0.1 -0.276 32.2-121.3 -54.8 144.8 -15.0 57.0 26.9 4 27 A A - 0 0 39 96,-2.8 98,-0.3 1,-0.2 -1,-0.1 -0.157 58.0 -47.9 -74.1-177.2 -16.5 54.3 24.5 5 28 A K - 0 0 150 96,-0.1 -1,-0.2 1,-0.1 0, 0.0 -0.257 67.6-105.6 -58.3 135.3 -17.6 50.8 25.8 6 29 A P - 0 0 71 0, 0.0 2,-0.4 0, 0.0 97,-0.2 -0.312 39.0-154.6 -57.8 145.8 -15.0 49.1 28.0 7 30 A L B -a 103 0A 3 95,-2.2 97,-2.0 -3,-0.1 98,-0.4 -0.983 10.2-135.4-127.9 141.7 -13.2 46.2 26.2 8 31 A T > - 0 0 40 -2,-0.4 4,-2.3 95,-0.2 5,-0.2 -0.472 36.9-105.9 -78.4 161.8 -11.4 43.0 27.4 9 32 A L H > S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.918 122.8 53.4 -51.7 -49.3 -8.0 42.1 25.8 10 33 A D H > S+ 0 0 88 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.902 110.7 45.4 -52.5 -47.2 -9.8 39.3 23.9 11 34 A Q H > S+ 0 0 66 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.875 111.1 52.3 -67.2 -38.0 -12.4 41.7 22.4 12 35 A L H <>S+ 0 0 4 -4,-2.3 5,-2.8 2,-0.2 -2,-0.2 0.933 111.1 48.0 -63.5 -46.4 -9.8 44.3 21.6 13 36 A Q H ><5S+ 0 0 87 -4,-2.6 3,-2.2 1,-0.2 -2,-0.2 0.937 109.7 51.9 -55.9 -51.1 -7.8 41.6 19.7 14 37 A Q H 3<5S+ 0 0 138 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.808 112.5 47.2 -57.6 -30.0 -11.0 40.4 17.9 15 38 A Q T 3<5S- 0 0 88 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.264 112.8-119.7 -95.2 11.7 -11.6 44.0 16.8 16 39 A N T < 5 + 0 0 132 -3,-2.2 -3,-0.2 1,-0.1 -2,-0.1 0.835 64.5 145.9 49.0 41.4 -8.0 44.5 15.7 17 40 A G < - 0 0 17 -5,-2.8 2,-0.4 -6,-0.1 59,-0.2 -0.288 44.4-115.7 -92.2-177.2 -7.5 47.4 18.2 18 41 A K E -b 76 0B 62 57,-2.0 59,-2.2 -2,-0.1 2,-0.4 -0.978 11.2-137.3-127.6 142.4 -4.5 48.4 20.3 19 42 A A E -b 77 0B 5 -2,-0.4 27,-3.0 57,-0.2 2,-0.5 -0.769 16.4-159.2 -88.4 131.5 -3.8 48.5 24.0 20 43 A I E -bc 78 46B 0 57,-2.7 59,-1.9 -2,-0.4 2,-0.6 -0.979 5.3-153.0-119.0 122.0 -2.0 51.5 25.4 21 44 A D E -bc 79 47B 0 25,-3.0 27,-2.1 -2,-0.5 59,-0.2 -0.835 7.5-169.0 -92.4 114.6 -0.2 51.2 28.7 22 45 A T + 0 0 0 57,-2.5 28,-1.9 -2,-0.6 29,-0.4 0.303 50.5 105.6 -91.8 7.1 -0.3 54.7 30.3 23 46 A R S S- 0 0 2 26,-0.2 5,-0.1 1,-0.2 -2,-0.1 -0.382 85.4 -80.3 -79.8 159.5 2.2 54.0 33.1 24 47 A P >> - 0 0 43 0, 0.0 4,-1.7 0, 0.0 3,-0.9 -0.202 47.3-108.6 -52.4 156.1 5.9 55.1 33.2 25 48 A S H 3> S+ 0 0 4 1,-0.2 4,-3.9 2,-0.2 5,-0.2 0.849 113.7 69.7 -63.3 -34.7 8.2 52.9 31.1 26 49 A A H 34>S+ 0 0 8 1,-0.2 5,-2.1 2,-0.2 4,-0.5 0.879 108.0 39.0 -46.5 -43.3 9.8 51.3 34.1 27 50 A F H X45S+ 0 0 34 -3,-0.9 3,-0.9 2,-0.2 13,-0.6 0.886 113.9 51.8 -77.6 -43.4 6.6 49.5 34.7 28 51 A Y H 3<5S+ 0 0 4 -4,-1.7 13,-0.3 1,-0.2 -2,-0.2 0.874 106.8 58.5 -52.7 -38.3 5.8 48.9 31.1 29 52 A N T 3<5S- 0 0 4 -4,-3.9 87,-3.2 11,-0.2 90,-0.2 0.690 133.0 -82.8 -69.1 -20.1 9.4 47.4 30.9 30 53 A G T < 5S+ 0 0 0 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.172 83.2 134.6 134.0 -21.4 8.7 44.8 33.6 31 54 A W < - 0 0 0 -5,-2.1 9,-0.4 -6,-0.2 -1,-0.3 -0.396 55.6-125.7 -58.6 127.9 9.1 46.5 37.0 32 55 A P - 0 0 12 0, 0.0 106,-0.2 0, 0.0 7,-0.1 -0.538 6.2-137.1 -74.7 145.5 6.2 45.6 39.3 33 56 A Q S S+ 0 0 89 5,-0.5 2,-0.3 -2,-0.2 6,-0.1 0.828 92.2 17.9 -70.5 -34.0 4.4 48.6 40.8 34 57 A T S > S- 0 0 100 4,-0.2 3,-2.4 103,-0.0 -1,-0.2 -0.950 109.6 -75.5-130.3 155.0 4.2 46.9 44.2 35 58 A L T 3 S+ 0 0 69 -2,-0.3 -2,-0.1 1,-0.3 102,-0.0 -0.155 120.1 8.8 -50.4 138.6 6.4 43.9 45.4 36 59 A N T 3 S+ 0 0 150 1,-0.2 -1,-0.3 -4,-0.1 3,-0.1 0.532 102.5 138.4 66.0 5.1 5.2 40.6 43.9 37 60 A G < - 0 0 18 -3,-2.4 -1,-0.2 1,-0.2 -2,-0.0 -0.140 65.8 -62.1 -74.6 174.1 2.9 42.5 41.6 38 61 A P - 0 0 39 0, 0.0 2,-0.6 0, 0.0 -5,-0.5 -0.286 52.4-142.8 -58.0 141.6 2.3 41.9 37.9 39 62 A S - 0 0 21 71,-0.2 2,-0.2 -7,-0.1 -8,-0.1 -0.899 53.6 -9.5-116.9 104.1 5.4 42.3 35.7 40 63 A G S S- 0 0 0 -2,-0.6 2,-0.2 -13,-0.6 75,-0.2 -0.693 79.6 -62.4 115.6-164.4 5.2 43.8 32.3 41 64 A H E -E 114 0C 14 73,-2.8 73,-3.1 -13,-0.3 3,-0.1 -0.734 53.7 -78.3-124.0 168.3 2.5 44.9 29.8 42 65 A E E > -E 113 0C 0 -2,-0.2 3,-3.1 71,-0.2 71,-0.1 -0.335 68.2 -73.3 -66.5 144.7 -0.3 43.3 27.8 43 66 A L T 3 S- 0 0 97 69,-0.5 -24,-0.2 1,-0.3 -1,-0.2 -0.135 117.6 -6.7 -37.0 116.1 0.6 41.4 24.5 44 67 A A T 3 S+ 0 0 67 1,-0.2 -1,-0.3 -3,-0.1 -25,-0.1 0.545 93.4 160.4 67.4 10.7 1.6 44.1 21.9 45 68 A A < - 0 0 0 -3,-3.1 -25,-0.2 -27,-0.1 2,-0.2 -0.320 34.0-134.9 -60.0 145.3 0.6 47.0 24.1 46 69 A L E -c 20 0B 21 -27,-3.0 -25,-3.0 2,-0.0 2,-0.5 -0.597 15.3-127.4 -88.2 161.3 2.0 50.4 23.2 47 70 A N E +c 21 0B 7 -2,-0.2 2,-0.3 -27,-0.2 -25,-0.2 -0.972 36.2 158.8-115.1 114.7 3.5 52.7 25.9 48 71 A L - 0 0 0 -27,-2.1 2,-0.2 -2,-0.5 40,-0.1 -0.821 27.1-155.6-129.4 93.3 2.3 56.3 26.2 49 72 A S >> - 0 0 0 -2,-0.3 3,-1.6 1,-0.2 4,-0.5 -0.516 16.1-140.5 -72.0 131.1 3.0 57.5 29.7 50 73 A A G >4 S+ 0 0 14 -28,-1.9 3,-1.4 1,-0.3 4,-0.4 0.873 103.8 66.2 -53.4 -37.4 0.8 60.3 30.9 51 74 A S G 34 S+ 0 0 55 -29,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.678 96.9 54.1 -61.0 -19.8 4.0 61.7 32.5 52 75 A W G X4 S+ 0 0 2 -3,-1.6 3,-2.6 1,-0.1 -1,-0.3 0.704 83.7 89.4 -81.7 -20.2 5.4 62.3 28.9 53 76 A L G X< S+ 0 0 15 -3,-1.4 3,-1.7 -4,-0.5 -1,-0.1 0.780 79.8 56.5 -55.6 -34.4 2.5 64.4 27.6 54 77 A D G 3 S+ 0 0 139 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.579 108.7 49.9 -76.0 -6.1 3.7 67.8 28.7 55 78 A K G < S+ 0 0 92 -3,-2.6 2,-0.4 1,-0.1 -1,-0.3 0.081 94.9 85.6-115.9 22.8 6.9 67.1 26.7 56 79 A M < - 0 0 11 -3,-1.7 -1,-0.1 4,-0.0 375,-0.1 -0.949 65.7-154.5-122.5 107.7 5.0 66.1 23.5 57 80 A S > - 0 0 22 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.170 38.2 -94.6 -65.7 171.8 3.9 68.9 21.1 58 81 A T H > S+ 0 0 88 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.923 128.1 46.6 -52.1 -49.5 0.9 68.4 18.8 59 82 A E H > S+ 0 0 47 371,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.854 109.1 54.5 -68.3 -32.1 3.2 67.3 16.0 60 83 A Q H > S+ 0 0 49 370,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.946 111.0 45.1 -64.6 -44.4 5.2 64.9 18.2 61 84 A L H X S+ 0 0 3 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.898 111.7 52.2 -62.9 -45.2 2.0 63.1 19.3 62 85 A N H X S+ 0 0 56 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.893 111.3 48.3 -57.9 -40.4 0.7 63.0 15.7 63 86 A A H X S+ 0 0 19 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.875 111.3 49.3 -68.4 -39.1 4.1 61.4 14.7 64 87 A W H X S+ 0 0 24 -4,-2.1 4,-1.2 2,-0.2 -2,-0.2 0.913 109.8 52.2 -67.8 -40.3 3.9 58.9 17.5 65 88 A I H ><>S+ 0 0 8 -4,-3.0 5,-2.0 1,-0.2 3,-0.7 0.960 114.5 42.0 -58.6 -52.5 0.3 58.0 16.6 66 89 A K H ><5S+ 0 0 97 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.885 110.1 56.2 -60.6 -45.7 1.3 57.3 12.9 67 90 A Q H 3<5S+ 0 0 103 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.700 109.2 46.3 -62.8 -21.7 4.5 55.5 13.8 68 91 A H T <<5S- 0 0 15 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.320 113.7-119.3-103.8 8.5 2.6 53.0 16.0 69 92 A N T < 5 + 0 0 118 -3,-1.6 2,-0.9 1,-0.2 -3,-0.2 0.876 44.2 175.0 59.6 45.9 -0.0 52.6 13.2 70 93 A L < - 0 0 12 -5,-2.0 -1,-0.2 -6,-0.1 2,-0.2 -0.752 24.3-142.9 -80.4 110.6 -3.0 53.7 15.1 71 94 A K > - 0 0 160 -2,-0.9 3,-0.9 1,-0.1 -5,-0.0 -0.542 19.1-118.7 -74.8 143.4 -5.8 53.7 12.6 72 95 A T T 3 S+ 0 0 77 1,-0.3 26,-1.7 -2,-0.2 27,-0.4 0.810 108.0 29.1 -60.4 -35.0 -8.1 56.7 13.1 73 96 A D T 3 S+ 0 0 70 24,-0.1 -1,-0.3 25,-0.1 3,-0.1 0.415 93.2 110.5-104.4 -1.0 -11.3 54.6 13.8 74 97 A A S < S- 0 0 24 -3,-0.9 25,-0.4 1,-0.1 24,-0.2 -0.471 78.4 -97.3 -75.0 146.8 -9.8 51.4 15.3 75 98 A P - 0 0 10 0, 0.0 -57,-2.0 0, 0.0 2,-0.4 -0.382 35.1-167.7 -63.8 138.7 -10.4 50.8 19.0 76 99 A V E -bd 18 100B 3 23,-2.4 25,-2.9 -59,-0.2 2,-0.5 -0.998 4.3-160.8-123.2 134.7 -7.7 51.8 21.5 77 100 A A E -bd 19 101B 0 -59,-2.2 -57,-2.7 -2,-0.4 25,-0.3 -0.974 8.8-154.9-121.4 120.5 -8.0 50.6 25.1 78 101 A L E +bd 20 102B 1 23,-2.8 25,-2.6 -2,-0.5 2,-0.3 -0.651 15.0 175.7 -95.6 148.5 -6.1 52.4 27.8 79 102 A Y E +b 21 0B 8 -59,-1.9 -57,-2.5 -2,-0.3 2,-0.3 -0.954 29.1 67.2-147.7 173.1 -4.9 51.0 31.1 80 103 A G S S+ 0 0 26 -2,-0.3 2,-0.2 -59,-0.2 26,-0.0 -0.892 89.5 2.5 118.1-154.0 -2.9 52.0 34.2 81 104 A N S >> S- 0 0 78 -2,-0.3 4,-2.5 1,-0.1 3,-0.5 -0.497 71.5-122.4 -73.7 138.4 -3.5 54.5 37.0 82 105 A D H 3> S+ 0 0 136 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.770 109.0 50.2 -57.2 -37.4 -6.9 56.3 36.6 83 106 A K H 3> S+ 0 0 173 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.866 113.8 47.5 -62.6 -39.3 -5.5 59.9 36.4 84 107 A D H <> S+ 0 0 37 -3,-0.5 4,-2.5 2,-0.2 5,-0.2 0.912 109.1 52.9 -70.2 -43.2 -3.0 58.8 33.8 85 108 A V H X S+ 0 0 12 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.946 111.4 46.7 -57.4 -46.5 -5.7 57.0 31.8 86 109 A D H X S+ 0 0 85 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.885 110.8 51.3 -66.8 -40.5 -7.8 60.2 31.8 87 110 A A H X S+ 0 0 40 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.898 113.0 44.9 -63.0 -40.0 -4.9 62.5 30.8 88 111 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.901 109.9 56.5 -70.1 -40.3 -4.0 60.2 27.8 89 112 A K H X S+ 0 0 22 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.916 106.9 49.7 -52.3 -50.2 -7.7 59.9 26.8 90 113 A T H X S+ 0 0 59 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.935 112.7 45.2 -61.8 -49.1 -7.9 63.7 26.5 91 114 A R H X S+ 0 0 43 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.949 112.7 49.8 -60.0 -51.9 -4.8 64.1 24.4 92 115 A L H <>S+ 0 0 0 -4,-2.9 5,-2.7 1,-0.2 4,-0.4 0.833 110.0 53.6 -54.7 -34.8 -5.7 61.2 22.0 93 116 A Q H ><5S+ 0 0 56 -4,-2.2 3,-1.2 -5,-0.2 -2,-0.2 0.946 109.8 45.8 -63.7 -50.0 -9.1 62.8 21.7 94 117 A K H 3<5S+ 0 0 153 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.875 108.2 57.2 -58.1 -37.9 -7.6 66.2 20.7 95 118 A A T 3<5S- 0 0 42 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.640 125.0-106.9 -68.4 -13.9 -5.3 64.3 18.3 96 119 A G T < 5 + 0 0 37 -3,-1.2 2,-0.3 -4,-0.4 -3,-0.2 0.603 64.3 151.9 98.7 13.8 -8.5 62.9 16.7 97 120 A L < - 0 0 15 -5,-2.7 -1,-0.3 1,-0.1 3,-0.2 -0.608 24.4-166.9 -71.9 139.0 -8.8 59.3 17.8 98 121 A T + 0 0 88 -26,-1.7 2,-0.4 -2,-0.3 -25,-0.1 0.585 67.1 53.7-108.8 -17.3 -12.5 58.4 17.8 99 122 A H + 0 0 55 -25,-0.4 -23,-2.4 -27,-0.4 2,-0.6 -0.684 64.2 161.5-126.8 77.1 -12.8 55.0 19.7 100 123 A I E +d 76 0B 5 -2,-0.4 -96,-2.8 -98,-0.2 2,-0.2 -0.885 6.8 155.7-106.8 116.4 -11.1 55.2 23.1 101 124 A S E -d 77 0B 0 -25,-2.9 -23,-2.8 -2,-0.6 2,-0.3 -0.745 42.1-103.7-119.3 175.0 -12.0 52.7 25.9 102 125 A I E -d 78 0B 67 -98,-0.3 -95,-2.2 -25,-0.3 2,-1.0 -0.751 32.1-119.3 -92.9 150.0 -10.4 51.3 29.0 103 126 A L B > -a 7 0A 7 -25,-2.6 3,-1.7 -2,-0.3 -95,-0.2 -0.818 31.0-161.6 -88.0 103.2 -8.9 47.8 28.8 104 127 A S T 3 S+ 0 0 67 -97,-2.0 -96,-0.2 -2,-1.0 -1,-0.2 0.822 81.7 37.2 -67.4 -37.0 -11.2 46.4 31.5 105 128 A D T > S+ 0 0 40 -98,-0.4 3,-2.0 -3,-0.1 -1,-0.3 0.141 82.6 151.7-101.7 19.6 -9.2 43.3 32.4 106 129 A A T < S+ 0 0 23 -3,-1.7 -26,-0.1 1,-0.3 -65,-0.0 -0.199 72.4 0.3 -51.4 135.6 -5.7 44.9 32.0 107 130 A L T 3 S+ 0 0 30 2,-0.2 -1,-0.3 1,-0.1 6,-0.1 0.523 95.4 118.5 67.4 9.1 -3.1 43.3 34.2 108 131 A S S < S+ 0 0 63 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.624 70.4 50.7 -83.7 -15.2 -5.5 40.8 35.7 109 132 A E > - 0 0 101 -4,-0.3 3,-1.6 1,-0.1 -1,-0.2 -0.851 65.6-171.6-123.4 94.5 -3.6 37.7 34.4 110 133 A P G > S+ 0 0 74 0, 0.0 3,-1.2 0, 0.0 -71,-0.2 0.773 79.3 66.6 -56.1 -26.1 0.1 38.0 35.4 111 134 A S G 3 S+ 0 0 116 1,-0.2 -2,-0.0 -73,-0.1 0, 0.0 0.640 97.1 52.0 -76.5 -15.9 1.0 34.9 33.2 112 135 A R G < S+ 0 0 67 -3,-1.6 -69,-0.5 2,-0.1 -1,-0.2 0.223 84.4 114.3-101.2 11.2 0.2 36.6 29.8 113 136 A L E < -E 42 0C 8 -3,-1.2 2,-0.4 -4,-0.2 -71,-0.2 -0.521 55.7-140.2 -84.0 154.4 2.3 39.8 30.3 114 137 A Q E +E 41 0C 88 -73,-3.1 -73,-2.8 -2,-0.2 2,-0.3 -0.896 23.5 177.7-112.9 146.5 5.4 40.7 28.2 115 138 A K - 0 0 91 -2,-0.4 -85,-0.2 -75,-0.2 -86,-0.1 -0.912 41.8 -89.4-142.4 160.4 8.5 42.2 29.7 116 139 A L > - 0 0 6 -87,-3.2 3,-1.6 -2,-0.3 4,-0.2 -0.611 47.0-125.9 -63.2 124.4 12.0 43.4 28.8 117 140 A P T 3 S+ 0 0 77 0, 0.0 261,-0.2 0, 0.0 3,-0.1 0.831 104.8 21.6 -52.9 -32.7 14.0 40.2 29.3 118 141 A H T > S+ 0 0 80 259,-2.5 3,-2.3 1,-0.1 4,-0.3 -0.343 74.3 147.6-128.1 53.6 16.4 42.0 31.7 119 142 A F G X + 0 0 25 -3,-1.6 3,-2.2 1,-0.3 -1,-0.1 0.804 65.2 73.5 -55.0 -31.7 14.3 45.0 32.8 120 143 A E G 3 S+ 0 0 43 1,-0.3 -1,-0.3 -4,-0.2 3,-0.1 0.607 84.8 66.5 -62.6 -12.3 16.1 44.8 36.2 121 144 A Q G < S+ 0 0 19 -3,-2.3 109,-2.9 1,-0.2 2,-0.7 0.612 95.4 59.8 -81.2 -18.2 19.2 46.3 34.4 122 145 A L E < S-f 230 0D 4 -3,-2.2 109,-0.2 -4,-0.3 -1,-0.2 -0.888 80.0-171.3-109.3 95.8 17.4 49.6 33.9 123 146 A V E -f 231 0D 0 107,-2.4 109,-2.4 -2,-0.7 -2,-0.0 -0.412 10.6-145.1 -85.1 162.7 16.5 50.8 37.3 124 147 A Y > - 0 0 38 107,-0.2 4,-1.8 -2,-0.1 3,-0.3 -0.831 28.5-102.0-124.7 165.3 14.3 53.8 38.1 125 148 A P H > S+ 0 0 16 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.882 113.3 51.6 -63.6 -43.4 14.6 56.3 40.9 126 149 A Q H > S+ 0 0 91 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.893 110.7 51.5 -58.7 -42.3 11.9 55.2 43.5 127 150 A W H > S+ 0 0 4 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.911 110.9 47.3 -59.5 -45.9 13.3 51.6 43.3 128 151 A L H X S+ 0 0 0 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.919 111.7 51.0 -65.9 -43.8 16.8 52.9 44.0 129 152 A H H X S+ 0 0 27 -4,-3.0 4,-1.9 2,-0.2 -2,-0.2 0.904 110.8 48.0 -53.8 -47.4 15.5 55.0 46.9 130 153 A D H <>S+ 0 0 26 -4,-2.5 5,-2.3 2,-0.2 4,-0.5 0.892 110.4 52.1 -65.8 -40.6 13.7 52.0 48.4 131 154 A L H ><5S+ 0 0 8 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.931 109.5 50.1 -56.6 -49.8 16.8 49.9 48.1 132 155 A Q H 3<5S+ 0 0 51 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.880 108.9 51.4 -54.7 -41.9 18.8 52.6 49.9 133 156 A Q T 3<5S- 0 0 134 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.475 117.9-110.2 -77.3 -7.7 16.2 52.7 52.7 134 157 A G T < 5 + 0 0 67 -3,-1.3 -3,-0.2 -4,-0.5 2,-0.2 0.602 66.7 150.6 85.6 10.9 16.4 48.9 53.2 135 158 A K < - 0 0 122 -5,-2.3 2,-0.3 -6,-0.2 -1,-0.3 -0.493 57.8-100.8 -70.2 141.4 12.9 48.4 51.9 136 159 A E - 0 0 144 -2,-0.2 2,-0.3 4,-0.0 -101,-0.2 -0.533 52.3-178.6 -67.3 125.0 12.3 45.0 50.2 137 160 A V > - 0 0 17 -2,-0.3 3,-0.7 -6,-0.1 2,-0.2 -0.844 32.5 -93.8-126.4 160.5 12.5 45.5 46.4 138 161 A T T 3 S+ 0 0 32 -2,-0.3 -103,-0.0 1,-0.2 -107,-0.0 -0.513 107.5 8.2 -69.6 141.0 12.2 43.4 43.3 139 162 A A T 3 S- 0 0 41 -2,-0.2 -1,-0.2 1,-0.1 3,-0.1 0.896 85.9-168.6 52.3 46.2 15.6 42.0 41.9 140 163 A K < - 0 0 148 -3,-0.7 -1,-0.1 1,-0.1 -4,-0.0 -0.345 34.8 -91.4 -55.1 140.9 17.6 43.2 44.9 141 164 A P - 0 0 6 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.347 32.5-127.8 -57.1 145.6 21.3 43.0 44.4 142 165 A A S S- 0 0 110 2,-0.1 3,-0.1 -3,-0.1 2,-0.1 0.844 81.1 -20.5 -66.1 -35.8 22.6 39.6 45.6 143 166 A G S S+ 0 0 46 1,-0.5 58,-0.1 57,-0.2 2,-0.1 -0.127 115.7 4.4-139.0-127.6 25.3 41.1 47.8 144 167 A D - 0 0 112 56,-0.2 58,-2.7 -2,-0.1 -1,-0.5 -0.376 61.1-173.3 -65.3 150.5 27.2 44.4 48.0 145 168 A W E -g 202 0D 81 56,-0.2 2,-0.3 -3,-0.1 58,-0.2 -0.936 8.3-162.8-140.2 160.0 26.1 47.2 45.7 146 169 A K E -g 203 0D 60 56,-1.6 58,-3.2 -2,-0.3 2,-0.4 -0.982 11.3-144.2-142.2 144.8 27.4 50.6 44.9 147 170 A V E -g 204 0D 3 18,-0.5 20,-3.0 -2,-0.3 2,-0.4 -0.931 25.1-177.0-110.4 136.2 25.9 53.6 43.2 148 171 A I E -gh 205 167D 0 56,-2.6 58,-2.3 -2,-0.4 2,-0.4 -0.992 21.9-144.2-143.6 128.5 28.2 55.7 41.0 149 172 A E E -gh 206 168D 3 18,-2.8 20,-3.7 -2,-0.4 2,-0.4 -0.781 20.7-160.3 -86.5 136.1 27.9 58.9 39.0 150 173 A A E + h 0 169D 0 56,-2.5 58,-0.4 -2,-0.4 59,-0.4 -0.957 23.8 139.2-120.5 136.8 29.9 59.0 35.7 151 174 A A E - h 0 170D 24 18,-1.9 20,-2.6 -2,-0.4 2,-0.4 -0.962 54.2 -80.9-160.3 169.2 30.9 62.1 33.8 152 175 A W S S- 0 0 150 -2,-0.3 18,-0.1 18,-0.2 2,-0.1 -0.658 88.8 -14.1 -78.6 125.2 33.8 63.6 31.8 153 176 A G S S- 0 0 9 -2,-0.4 -2,-0.2 2,-0.0 18,-0.1 -0.268 106.3 -10.2 90.0-170.5 36.5 65.2 34.0 154 177 A A S S- 0 0 66 1,-0.1 2,-0.1 16,-0.1 15,-0.1 -0.269 88.5 -79.4 -62.3 152.7 36.7 66.3 37.7 155 178 A P + 0 0 39 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.356 68.6 144.4 -56.5 130.5 33.5 66.3 39.8 156 179 A K S >> S+ 0 0 146 -3,-0.1 3,-1.7 -2,-0.1 4,-0.9 0.428 71.3 24.7-132.0 -88.0 31.5 69.4 39.0 157 180 A L H >> S+ 0 0 102 1,-0.3 4,-2.3 2,-0.2 3,-0.6 0.849 117.9 66.2 -58.0 -30.6 27.7 69.2 39.0 158 181 A Y H 34 S+ 0 0 1 1,-0.2 -1,-0.3 2,-0.2 88,-0.1 0.824 94.5 57.1 -56.4 -31.9 28.1 66.2 41.4 159 182 A L H <4 S+ 0 0 63 -3,-1.7 89,-2.9 1,-0.2 -1,-0.2 0.848 107.5 47.6 -71.5 -31.0 29.5 68.7 44.0 160 183 A I H << S- 0 0 99 -4,-0.9 2,-0.3 -3,-0.6 -2,-0.2 0.954 134.0 -18.8 -74.2 -55.7 26.3 70.7 43.8 161 184 A S < + 0 0 25 -4,-2.3 -1,-0.3 86,-0.1 2,-0.3 -0.978 65.4 162.7-152.5 150.7 24.0 67.6 44.1 162 185 A H B -J 246 0E 2 84,-2.1 84,-2.2 -2,-0.3 3,-0.1 -0.964 48.3 -73.1-152.1 168.2 24.2 63.9 43.7 163 186 A I > - 0 0 0 -2,-0.3 3,-2.2 82,-0.2 82,-0.2 -0.399 66.0 -93.9 -62.0 137.5 22.3 60.7 44.6 164 187 A P T 3 S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.243 109.6 10.5 -57.6 142.8 22.8 59.9 48.3 165 188 A G T 3 S+ 0 0 55 1,-0.2 -18,-0.5 -3,-0.1 2,-0.3 0.547 93.7 150.4 67.6 7.8 25.7 57.5 48.9 166 189 A A < - 0 0 1 -3,-2.2 -18,-0.3 -20,-0.1 -1,-0.2 -0.550 34.6-152.5 -79.4 132.5 26.9 57.9 45.2 167 190 A D E -h 148 0D 19 -20,-3.0 -18,-2.8 -2,-0.3 2,-0.4 -0.351 20.2-123.3 -82.4 178.2 30.6 57.5 44.4 168 191 A Y E -h 149 0D 14 -20,-0.2 2,-0.5 -2,-0.1 -18,-0.2 -0.985 19.2-166.5-133.5 131.6 32.0 59.4 41.4 169 192 A I E -h 150 0D 0 -20,-3.7 -18,-1.9 -2,-0.4 2,-0.5 -0.958 13.4-148.1-115.7 125.9 33.8 58.2 38.2 170 193 A D E > -h 151 0D 31 -2,-0.5 3,-2.4 -20,-0.2 4,-0.3 -0.777 21.3-133.8 -80.1 131.2 35.7 60.5 35.8 171 194 A T G >> S+ 0 0 0 -20,-2.6 3,-2.2 -2,-0.5 4,-1.1 0.819 103.3 73.0 -60.0 -27.7 35.3 58.9 32.4 172 195 A N G 34 S+ 0 0 58 1,-0.3 -1,-0.3 -21,-0.2 -20,-0.1 0.642 84.3 68.3 -57.7 -16.3 39.1 59.6 32.0 173 196 A E G <4 S+ 0 0 47 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.708 109.9 32.3 -74.5 -22.8 39.6 56.7 34.5 174 197 A V T <4 S+ 0 0 0 -3,-2.2 9,-1.8 -4,-0.3 2,-0.3 0.524 124.6 30.6-110.4 -8.8 38.4 54.2 31.9 175 198 A E E < +K 182 0F 5 -4,-1.1 2,-0.3 7,-0.3 7,-0.2 -0.968 64.3 166.2-147.2 158.1 39.5 55.6 28.5 176 199 A S E >> -K 181 0F 44 5,-2.0 4,-1.9 -2,-0.3 5,-1.0 -0.988 24.8 -31.3-161.5 171.0 42.3 57.8 27.2 177 200 A E T 45S+ 0 0 119 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.259 94.8 37.8 -50.2 151.3 44.4 59.3 24.4 178 201 A P T 45S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.986 135.1 5.2 -94.4 -16.3 45.4 58.6 21.7 179 202 A L T 45S- 0 0 47 -3,-0.4 -2,-0.2 3,-0.1 213,-0.1 0.521 88.8-118.1-101.2 -7.2 42.2 56.8 20.4 180 203 A W T <5 + 0 0 31 -4,-1.9 2,-0.2 1,-0.2 -3,-0.2 0.900 69.3 141.7 56.3 40.8 39.8 57.3 23.2 181 204 A N E < -K 176 0F 35 -5,-1.0 -5,-2.0 1,-0.2 -1,-0.2 -0.634 62.6 -72.7 -96.0 168.7 39.7 53.6 23.6 182 205 A K E -K 175 0F 50 -7,-0.2 -7,-0.3 -2,-0.2 -1,-0.2 -0.246 53.4-109.1 -61.0 149.2 39.5 51.9 27.0 183 206 A V - 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0 0 68 0, 0.0 -87,-1.5 0, 0.0 2,-0.4 -0.332 35.5-159.2 -72.4 147.4 -36.2 68.3 -4.3 818 424 B V E -G 729 0Q 73 -89,-0.2 2,-0.3 -4,-0.1 -89,-0.2 -0.974 6.6-150.6-131.9 132.4 -33.8 71.2 -5.0 819 425 B A E +G 728 0Q 19 -91,-3.6 -91,-2.9 -2,-0.4 2,-0.3 -0.860 18.3 178.3-103.5 151.2 -31.6 73.3 -2.8 820 426 B T + 0 0 99 -2,-0.3 -105,-0.2 -93,-0.2 -106,-0.1 -0.917 32.0 32.9-145.6 157.6 -30.6 76.9 -3.5 821 427 B G S S- 0 0 27 -107,-3.2 -106,-0.1 -2,-0.3 -2,-0.0 0.268 91.3 -37.9 82.5 156.6 -28.6 79.8 -1.9 822 428 B E S S+ 0 0 146 -108,-0.1 2,-0.3 0, 0.0 -2,-0.1 -0.319 73.7 149.7 -49.3 132.6 -25.5 80.3 0.3 823 429 B R - 0 0 42 5,-0.0 -2,-0.0 3,-0.0 0, 0.0 -0.969 33.9-135.0-164.4 160.6 -25.3 77.5 2.9 824 430 B G > - 0 0 33 -2,-0.3 3,-1.8 -91,-0.0 4,-0.1 -0.499 45.8 -77.9-112.7-178.5 -22.9 75.4 4.9 825 431 B P G > S+ 0 0 46 0, 0.0 3,-2.2 0, 0.0 -58,-0.1 0.799 119.7 68.4 -52.6 -35.4 -22.5 71.7 5.8 826 432 B D G > S+ 0 0 124 1,-0.3 3,-1.0 2,-0.2 -59,-0.0 0.766 90.0 62.1 -58.8 -25.6 -25.2 71.8 8.5 827 433 B S G < S+ 0 0 63 -3,-1.8 -1,-0.3 1,-0.2 -96,-0.2 0.442 100.4 57.7 -78.7 3.3 -27.9 72.3 5.8 828 434 B S G < 0 0 1 -3,-2.2 -130,-0.4 -4,-0.1 -129,-0.2 0.167 360.0 360.0-119.8 17.1 -26.9 68.8 4.4 829 435 B K < 0 0 145 -3,-1.0 -1,-0.1 -131,-0.1 -2,-0.1 0.684 360.0 360.0 -79.4 360.0 -27.4 66.6 7.3