==== 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 16-FEB-07 2OWG . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR M.SUGAHARA,Y.MATSUURA,Y.TANAKA,T.NAKAMOTO,N.KUNISHIMA,RIKEN . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21592.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 378 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 10.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 9.2 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 . 0 0.0 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 . 1 0.2 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 . 37 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 3.0 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 7 1 1 0 4 3 1 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 4 3 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 . 5 2 1 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 1 A M 0 0 154 0, 0.0 106,-0.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -35.6 55.3 96.1 54.4 2 2 A V E -a 107 0A 10 76,-0.5 78,-2.7 104,-0.1 2,-0.5 -0.913 360.0-129.0-136.5 163.3 52.1 96.7 56.5 3 3 A L E -ab 108 80A 0 104,-2.4 106,-2.3 -2,-0.3 2,-0.6 -0.961 17.1-155.8-118.7 129.3 49.2 94.8 58.1 4 4 A Y E -ab 109 81A 30 76,-2.9 78,-3.4 -2,-0.5 2,-1.0 -0.883 6.5-158.4-105.8 117.8 45.6 95.7 57.6 5 5 A F E -ab 110 82A 0 104,-3.3 106,-3.4 -2,-0.6 2,-0.6 -0.806 26.2-176.9 -86.6 101.7 42.9 94.8 60.1 6 6 A I E -ab 111 83A 0 76,-1.9 78,-1.7 -2,-1.0 2,-0.2 -0.882 19.1-145.0-112.6 122.5 39.8 95.0 57.9 7 7 A G E - b 0 84A 0 104,-2.7 10,-0.5 -2,-0.6 80,-0.2 -0.576 2.5-159.4 -78.2 143.5 36.2 94.5 59.1 8 8 A L - 0 0 3 76,-2.7 7,-0.3 78,-0.4 2,-0.2 0.629 39.2-124.1 -97.8 -19.7 33.8 92.7 56.8 9 9 A G B -E 86 0B 1 77,-1.1 77,-3.7 75,-0.4 -1,-0.3 -0.612 32.2 -55.9 108.9-167.3 30.5 93.9 58.3 10 10 A L S S- 0 0 2 -2,-0.2 30,-0.3 75,-0.2 -1,-0.1 0.934 110.1 -1.1 -84.3 -52.3 27.4 92.4 59.7 11 11 A Y S S+ 0 0 49 1,-0.3 30,-2.2 199,-0.2 31,-0.3 0.847 114.3 6.6-114.8 -59.0 25.7 90.0 57.2 12 12 A D S > S- 0 0 16 198,-0.2 3,-2.0 29,-0.2 -1,-0.3 -0.727 80.3 -84.6-129.7 179.7 27.2 89.7 53.8 13 13 A E G > S+ 0 0 38 1,-0.3 3,-1.0 28,-0.2 271,-0.2 0.734 118.2 65.4 -59.4 -23.6 30.3 90.6 51.7 14 14 A R G 3 S+ 0 0 65 1,-0.2 271,-2.6 270,-0.1 270,-0.4 0.494 81.0 79.3 -80.3 -0.7 28.8 94.0 50.8 15 15 A D G < + 0 0 2 -3,-2.0 -1,-0.2 -7,-0.3 2,-0.2 0.453 70.0 102.8 -83.7 -0.6 28.9 95.2 54.4 16 16 A I S < S- 0 0 1 -3,-1.0 268,-2.5 97,-0.1 269,-0.3 -0.523 82.5-108.7 -76.5 150.7 32.6 95.9 54.0 17 17 A T B > -F 283 0C 1 -10,-0.5 4,-2.4 95,-0.4 266,-0.3 -0.443 20.3-115.9 -79.0 158.0 33.4 99.6 53.6 18 18 A V H > S+ 0 0 10 264,-2.5 4,-2.6 262,-0.3 5,-0.3 0.925 119.8 54.3 -56.8 -43.0 34.5 101.0 50.2 19 19 A K H > S+ 0 0 3 261,-2.8 4,-1.8 263,-0.3 -1,-0.2 0.932 109.0 47.6 -54.9 -49.1 37.8 101.9 51.9 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.4 92,-0.2 -1,-0.2 0.856 112.1 49.0 -63.1 -37.2 38.2 98.3 53.1 21 21 A L H X S+ 0 0 17 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.939 110.7 48.1 -69.6 -47.2 37.4 96.8 49.7 22 22 A E H X S+ 0 0 94 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.829 116.4 44.7 -63.2 -33.0 39.8 99.0 47.7 23 23 A I H >< S+ 0 0 19 -4,-1.8 3,-1.0 -5,-0.3 4,-0.2 0.915 111.1 52.1 -77.1 -43.6 42.6 98.3 50.2 24 24 A A H >< S+ 0 0 0 -4,-2.4 3,-1.0 1,-0.2 -2,-0.2 0.839 104.6 58.6 -60.0 -33.7 41.9 94.6 50.4 25 25 A K H 3< S+ 0 0 92 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.763 107.6 45.9 -66.3 -27.2 42.1 94.4 46.6 26 26 A K T << S+ 0 0 166 -3,-1.0 2,-0.3 -4,-0.5 -1,-0.2 0.271 87.4 109.7-104.5 10.5 45.7 95.7 46.6 27 27 A C < - 0 0 0 -3,-1.0 53,-0.2 -4,-0.2 3,-0.1 -0.627 63.1-142.8 -83.7 147.5 47.1 93.6 49.3 28 28 A D S S+ 0 0 86 51,-2.0 2,-0.4 -2,-0.3 52,-0.2 0.893 86.7 23.4 -75.5 -38.7 49.6 90.8 48.4 29 29 A Y E -c 80 0A 107 50,-1.7 52,-2.3 24,-0.1 2,-0.5 -0.985 68.0-160.8-131.3 140.1 48.2 88.3 51.0 30 30 A V E +cd 81 55A 6 24,-0.6 26,-2.2 -2,-0.4 2,-0.3 -0.975 10.4 177.9-126.1 122.4 44.8 88.1 52.6 31 31 A F E +cd 82 56A 7 50,-3.6 52,-3.2 -2,-0.5 2,-0.3 -0.762 6.5 179.9-113.0 163.6 44.1 86.2 55.8 32 32 A A E -cd 83 57A 0 24,-1.7 26,-3.2 -2,-0.3 2,-0.4 -0.991 19.1-150.4-160.7 157.5 40.7 85.9 57.6 33 33 A E E - d 0 58A 0 50,-1.8 26,-0.1 -2,-0.3 3,-0.1 -0.998 8.2-179.0-133.4 137.5 39.0 84.4 60.7 34 34 A F + 0 0 54 24,-0.5 5,-0.1 -2,-0.4 50,-0.1 -0.157 62.9 87.5-128.6 39.4 35.4 83.5 60.9 35 35 A Y S S+ 0 0 15 23,-0.1 135,-0.4 1,-0.1 -1,-0.1 0.575 74.5 65.7-111.4 -16.0 35.1 82.2 64.4 36 36 A T S S- 0 0 12 1,-0.2 2,-0.3 133,-0.1 -2,-0.1 0.657 118.3 -8.7 -81.6 -14.2 34.4 85.4 66.3 37 37 A S S S- 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.2 -0.983 70.0-103.8-168.7 171.0 31.0 85.8 64.6 38 38 A L - 0 0 35 -2,-0.3 2,-0.9 -3,-0.1 -3,-0.1 -0.933 11.7-163.4-115.2 129.2 28.7 84.5 61.9 39 39 A M > - 0 0 12 -2,-0.5 3,-1.1 1,-0.1 -28,-0.2 -0.857 15.5-177.1-105.8 90.3 28.1 86.3 58.6 40 40 A A T 3 S+ 0 0 39 -2,-0.9 -28,-0.1 -30,-0.3 -1,-0.1 0.479 70.2 57.8 -71.2 -4.4 24.9 84.4 57.7 41 41 A G T 3 S+ 0 0 14 -30,-2.2 2,-0.3 -31,-0.1 -1,-0.2 0.215 104.8 38.4-113.6 17.7 24.4 86.1 54.3 42 42 A T < - 0 0 20 -3,-1.1 2,-0.3 -31,-0.3 -3,-0.1 -0.901 61.7-137.4-151.7 178.5 27.6 85.2 52.5 43 43 A T > - 0 0 74 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.892 34.8-106.2-137.7 166.7 30.3 82.6 51.9 44 44 A L H > S+ 0 0 63 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.919 121.1 56.4 -60.4 -41.5 34.1 82.5 51.7 45 45 A G H > S+ 0 0 44 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.899 106.8 47.2 -56.8 -44.5 33.7 82.1 47.9 46 46 A R H > S+ 0 0 143 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.857 112.3 50.3 -67.2 -35.5 31.6 85.2 47.6 47 47 A I H X S+ 0 0 3 -4,-1.9 4,-2.1 2,-0.2 5,-0.2 0.915 109.7 50.0 -68.4 -44.1 34.0 87.2 49.7 48 48 A Q H X>S+ 0 0 48 -4,-2.8 4,-2.7 1,-0.2 5,-1.0 0.904 109.1 53.0 -60.9 -40.9 37.0 86.0 47.6 49 49 A K H <5S+ 0 0 183 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.913 108.6 49.2 -61.4 -43.9 35.2 87.0 44.4 50 50 A L H <5S+ 0 0 48 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.902 120.6 35.3 -63.1 -42.5 34.5 90.5 45.7 51 51 A I H <5S- 0 0 5 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.721 98.7-136.2 -84.9 -23.2 38.2 91.1 46.7 52 52 A G T <5 + 0 0 61 -4,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.778 67.2 107.8 72.2 27.1 39.7 89.1 43.8 53 53 A K S - 0 0 35 -2,-0.3 4,-2.2 -26,-0.1 5,-0.2 -0.363 34.2 -99.6 -88.4 172.7 41.3 79.0 63.3 60 60 A R H > S+ 0 0 105 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.865 126.9 49.0 -62.1 -34.8 41.2 80.4 66.8 61 61 A E H >>S+ 0 0 129 2,-0.2 4,-2.2 1,-0.2 5,-1.0 0.910 106.9 54.6 -71.1 -41.4 44.4 78.5 67.6 62 62 A D H >5S+ 0 0 47 3,-0.2 4,-0.9 2,-0.2 7,-0.2 0.916 118.1 36.8 -56.2 -44.1 46.2 79.7 64.5 63 63 A V H X5S+ 0 0 2 -4,-2.2 4,-1.6 3,-0.2 5,-0.2 0.983 120.0 41.4 -73.7 -61.9 45.5 83.3 65.5 64 64 A E H <5S+ 0 0 71 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.818 131.7 24.5 -60.8 -32.6 45.8 83.2 69.3 65 65 A L H <5S+ 0 0 110 -4,-2.2 -3,-0.2 -5,-0.3 -1,-0.2 0.805 135.2 25.7-102.7 -34.4 48.9 81.0 69.3 66 66 A N H >XS+ 0 0 0 -4,-1.6 4,-2.1 1,-0.3 5,-1.4 0.931 84.5 49.8 -54.2 -46.9 49.6 84.9 64.6 68 68 A E H 345S+ 0 0 77 -5,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.576 116.2 43.6 -69.3 -8.3 53.2 86.0 64.8 69 69 A N H <45S+ 0 0 102 -3,-1.7 -1,-0.2 -7,-0.2 -2,-0.2 0.686 124.0 30.2-106.7 -27.4 54.3 82.9 62.9 70 70 A I H <5S+ 0 0 28 -4,-2.4 4,-0.3 -8,-0.2 -3,-0.2 0.846 131.4 21.2-100.1 -45.5 51.6 82.7 60.2 71 71 A V T >X5S+ 0 0 0 -4,-2.1 3,-1.0 -5,-0.4 4,-1.0 0.941 116.1 52.7 -90.9 -61.2 50.6 86.3 59.5 72 72 A L H >>4 S+ 0 0 68 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.895 106.3 44.9 -48.6 -42.7 56.3 87.1 58.7 74 74 A L H X> S+ 0 0 56 -3,-1.0 4,-1.4 -4,-0.3 3,-0.9 0.771 102.7 65.4 -72.5 -26.8 54.7 88.0 55.4 75 75 A A H << S+ 0 0 0 -4,-1.0 -1,-0.2 -3,-0.7 32,-0.2 0.599 90.0 67.8 -72.0 -11.2 53.8 91.5 56.5 76 76 A K T << S+ 0 0 110 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.796 118.0 19.5 -78.2 -28.0 57.5 92.3 56.7 77 77 A E T <4 S+ 0 0 159 -3,-0.9 2,-0.3 -4,-0.4 -2,-0.2 0.411 128.1 35.3-120.9 -2.0 57.9 92.0 52.9 78 78 A N S < S- 0 0 43 -4,-1.4 2,-0.7 -76,-0.1 -76,-0.5 -0.918 82.7 -95.4-146.5 171.2 54.4 92.5 51.7 79 79 A D - 0 0 44 -2,-0.3 -51,-2.0 -78,-0.2 -50,-1.7 -0.832 49.0-173.8 -91.0 116.7 51.0 94.2 52.2 80 80 A V E -bc 3 29A 0 -78,-2.7 -76,-2.9 -2,-0.7 2,-0.4 -0.897 14.1-158.4-118.7 146.2 48.9 91.8 54.2 81 81 A A E -bc 4 30A 0 -52,-2.3 -50,-3.6 -2,-0.4 2,-0.5 -0.944 4.0-161.3-121.7 142.2 45.2 92.0 55.2 82 82 A F E -bc 5 31A 0 -78,-3.4 -76,-1.9 -2,-0.4 -50,-0.3 -0.961 18.9-159.6-123.0 107.7 43.5 90.2 58.1 83 83 A L E +bc 6 32A 0 -52,-3.2 -50,-1.8 -2,-0.5 -76,-0.2 -0.621 13.8 173.4 -91.9 148.5 39.7 90.1 57.6 84 84 A T E -b 7 0A 0 -78,-1.7 -76,-2.7 -2,-0.2 -75,-0.4 -0.983 37.0 -94.7-148.2 157.2 37.1 89.5 60.3 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.319 91.9 -11.5 -67.9 159.3 33.3 89.6 60.6 86 86 A G B S-E 9 0B 2 -77,-3.7 -77,-1.1 -79,-0.1 -78,-0.4 -0.140 128.6 -12.9 50.9-141.1 31.8 92.9 61.9 87 87 A D > - 0 0 0 446,-2.4 3,-1.7 -80,-0.2 25,-0.1 -0.849 68.3-132.9 -94.7 127.3 34.4 95.4 63.3 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.3 0, 0.0 -1,-0.1 0.728 101.0 39.9 -48.7 -33.0 37.8 93.7 63.9 89 89 A L T 3 S+ 0 0 9 5,-0.1 2,-0.5 444,-0.1 3,-0.5 0.354 89.7 105.4-104.4 6.8 38.3 95.1 67.4 90 90 A V S < S- 0 0 0 -3,-1.7 3,-0.1 443,-0.2 26,-0.1 -0.766 98.9 -17.3 -96.3 124.7 34.8 94.8 68.9 91 91 A A S S+ 0 0 42 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.873 118.0 96.9 50.8 36.2 34.1 92.0 71.4 92 92 A T S S- 0 0 24 -3,-0.5 3,-0.2 441,-0.1 -1,-0.2 -0.868 81.2-124.0-134.2 176.0 37.2 90.2 70.3 93 93 A T S > S+ 0 0 83 -2,-0.3 3,-0.9 1,-0.1 4,-0.4 0.111 78.2 111.9-104.6 22.6 40.7 90.0 71.6 94 94 A H T >> + 0 0 0 -6,-0.3 3,-1.4 1,-0.2 4,-0.6 0.763 59.0 74.3 -68.1 -24.1 42.1 91.2 68.2 95 95 A A H >> S+ 0 0 13 1,-0.3 3,-1.5 -3,-0.2 4,-0.6 0.911 91.3 58.4 -55.5 -37.9 43.3 94.5 69.7 96 96 A E H X> S+ 0 0 54 -3,-0.9 4,-1.6 1,-0.3 3,-0.8 0.776 92.1 69.0 -62.5 -26.2 46.1 92.6 71.3 97 97 A L H <> S+ 0 0 3 -3,-1.4 4,-2.1 -4,-0.4 -1,-0.3 0.776 90.7 61.2 -64.8 -25.4 47.2 91.4 67.9 98 98 A R H <>S+ 0 0 0 -4,-2.1 5,-2.9 2,-0.2 3,-0.5 0.939 111.7 45.9 -60.0 -48.6 52.5 93.5 65.2 102 102 A K H ><5S+ 0 0 94 -4,-2.4 3,-2.7 1,-0.2 -2,-0.2 0.957 110.6 52.1 -59.8 -51.3 54.3 96.4 66.8 103 103 A R H 3<5S+ 0 0 155 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.733 108.8 53.5 -58.2 -21.0 56.7 94.2 68.8 104 104 A A T <<5S- 0 0 41 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.320 120.3-109.5 -95.4 6.2 57.5 92.5 65.5 105 105 A G T < 5S+ 0 0 51 -3,-2.7 2,-0.5 1,-0.2 -3,-0.2 0.737 76.9 133.2 73.3 22.0 58.3 95.8 63.7 106 106 A V < - 0 0 2 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.926 50.3-140.7-110.5 121.4 55.2 95.6 61.6 107 107 A E E -a 2 0A 101 -106,-0.6 -104,-2.4 -2,-0.5 2,-0.3 -0.569 23.0-162.5 -77.9 142.1 53.0 98.7 61.3 108 108 A S E -a 3 0A 10 -2,-0.2 2,-0.3 -106,-0.2 -104,-0.2 -0.922 12.1-164.5-129.3 155.1 49.3 98.1 61.3 109 109 A Y E -a 4 0A 62 -106,-2.3 -104,-3.3 -2,-0.3 2,-0.5 -0.956 14.3-136.9-133.9 152.1 46.1 100.0 60.3 110 110 A V E -a 5 0A 7 -2,-0.3 2,-0.6 367,-0.2 -104,-0.2 -0.946 9.5-168.0-118.2 127.7 42.5 99.4 61.1 111 111 A I E -a 6 0A 3 -106,-3.4 -104,-2.7 -2,-0.5 -94,-0.1 -0.946 22.0-147.1-112.4 109.2 39.6 99.6 58.7 112 112 A H - 0 0 7 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.154 16.6-175.7 -71.6 168.8 36.3 99.6 60.6 113 113 A A - 0 0 0 266,-0.1 268,-0.3 -97,-0.1 266,-0.1 -0.946 44.7 -59.6-155.8 164.3 33.0 98.1 59.4 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.257 58.3-160.8 -53.9 138.0 29.4 98.0 60.7 115 115 A S >> - 0 0 0 264,-0.3 4,-2.5 -29,-0.2 3,-1.1 -0.917 30.6-125.0-124.9 150.5 29.3 96.3 64.1 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-1.1 1,-0.3 -1,-0.1 0.836 107.8 70.7 -61.0 -29.8 26.5 94.6 66.1 117 117 A Y H 34 S+ 0 0 13 1,-0.2 -1,-0.3 2,-0.2 46,-0.0 0.855 112.4 25.5 -57.9 -36.8 27.5 97.0 68.9 118 118 A S H X4 S+ 0 0 0 -3,-1.1 3,-2.3 1,-0.1 -1,-0.2 0.743 109.0 73.7 -97.0 -27.7 26.1 100.0 67.1 119 119 A A H >< S+ 0 0 0 -4,-2.5 3,-2.3 1,-0.3 4,-0.2 0.710 74.0 84.4 -57.6 -19.4 23.6 98.1 65.0 120 120 A V G ><> + 0 0 2 -4,-1.1 3,-2.2 1,-0.3 5,-0.6 0.709 68.5 85.3 -56.6 -13.8 21.5 97.7 68.2 121 121 A G G X 5S+ 0 0 1 -3,-2.3 3,-1.8 1,-0.3 -1,-0.3 0.797 74.2 68.7 -57.4 -27.3 20.2 101.2 67.2 122 122 A I G < 5S+ 0 0 7 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.630 83.9 71.9 -71.0 -10.3 17.7 99.5 64.9 123 123 A T G < 5S- 0 0 0 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.591 110.0-119.3 -77.7 -9.1 15.9 98.2 68.1 124 124 A G T < 5S+ 0 0 2 -3,-1.8 2,-0.5 1,-0.3 125,-0.2 0.429 72.2 133.1 87.3 -7.6 14.7 101.7 68.7 125 125 A L < - 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0 0 7 76,-3.0 7,-0.3 1,-0.3 2,-0.2 0.544 38.2-130.7 -94.8 -14.9 28.0 107.3 55.6 275 9 B G B -R 352 0I 1 77,-1.6 77,-2.9 75,-0.4 -1,-0.3 -0.551 32.4 -55.2 97.2-161.6 30.6 106.0 58.1 276 10 B L S S- 0 0 27 -2,-0.2 30,-0.3 75,-0.2 -1,-0.1 0.940 106.6 -5.0 -91.1 -55.5 33.3 107.7 60.2 277 11 B Y S S+ 0 0 43 1,-0.2 30,-1.9 28,-0.1 31,-0.4 0.852 109.1 10.5-114.8 -64.8 35.6 110.0 58.3 278 12 B D S > S- 0 0 19 29,-0.2 3,-1.9 28,-0.1 -1,-0.2 -0.531 82.0 -81.5-121.6-175.1 35.5 110.3 54.5 279 13 B E G > S+ 0 0 52 1,-0.3 3,-0.6 28,-0.2 -261,-0.1 0.652 120.2 62.4 -63.9 -16.0 33.5 109.3 51.5 280 14 B R G 3 S+ 0 0 64 1,-0.2 -261,-2.8 -262,-0.1 -260,-0.3 0.396 81.8 81.4 -90.9 4.9 35.0 105.8 51.4 281 15 B D G < + 0 0 6 -3,-1.9 -1,-0.2 -7,-0.3 -2,-0.1 0.512 68.2 98.4 -87.7 -3.2 33.6 104.9 54.8 282 16 B I S < S- 0 0 2 -3,-0.6 -264,-2.5 -4,-0.1 -263,-0.3 -0.469 83.7-108.0 -76.2 154.3 30.2 104.1 53.4 283 17 B T B > -F 17 0C 0 -10,-0.5 4,-2.5 95,-0.3 -266,-0.3 -0.449 19.0-114.4 -84.2 162.5 29.7 100.4 52.8 284 18 B V H > S+ 0 0 10 -268,-2.5 4,-2.4 -270,-0.4 5,-0.2 0.896 120.4 50.8 -58.7 -40.1 29.6 98.7 49.4 285 19 B K H > S+ 0 0 0 -271,-2.6 4,-2.3 -269,-0.3 5,-0.2 0.940 110.1 48.1 -63.2 -48.4 26.0 97.9 50.0 286 20 B G H > S+ 0 0 0 -272,-0.3 4,-2.4 92,-0.2 -2,-0.2 0.878 112.9 47.5 -61.6 -40.8 25.1 101.4 51.0 287 21 B L H X S+ 0 0 19 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.958 112.5 48.4 -65.6 -51.5 26.8 102.9 47.9 288 22 B E H X S+ 0 0 81 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.862 114.6 46.3 -58.2 -37.0 25.2 100.5 45.5 289 23 B I H >X S+ 0 0 18 -4,-2.3 4,-0.7 -5,-0.2 3,-0.7 0.912 110.3 52.6 -73.2 -40.4 21.8 101.1 47.0 290 24 B A H >< S+ 0 0 0 -4,-2.4 3,-0.9 1,-0.2 -2,-0.2 0.873 105.3 56.3 -61.6 -36.7 22.3 104.9 47.0 291 25 B K H 3< S+ 0 0 108 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.776 106.6 50.0 -65.8 -27.6 23.2 104.8 43.3 292 26 B K H << S+ 0 0 165 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.544 89.8 102.9 -88.6 -8.4 19.9 103.0 42.5 293 27 B C << - 0 0 0 -3,-0.9 53,-0.2 -4,-0.7 3,-0.1 -0.493 64.7-145.4 -78.8 145.4 17.7 105.6 44.4 294 28 B D S S+ 0 0 86 51,-2.0 2,-0.4 1,-0.2 52,-0.2 0.802 88.1 26.3 -77.0 -31.3 15.8 108.3 42.5 295 29 B Y E -p 346 0H 105 50,-1.4 52,-2.3 24,-0.1 2,-0.4 -0.994 67.1-164.5-136.1 141.2 16.3 110.8 45.3 296 30 B V E +pq 347 321H 7 24,-0.5 26,-2.3 -2,-0.4 2,-0.3 -0.985 8.9 179.6-130.7 121.8 19.1 111.1 47.9 297 31 B F E -pq 348 322H 6 50,-3.3 52,-3.4 -2,-0.4 2,-0.3 -0.772 4.1-178.2-113.5 163.6 18.8 113.2 51.0 298 32 B A E -pq 349 323H 0 24,-1.7 26,-2.8 -2,-0.3 2,-0.3 -0.980 14.5-151.6-156.6 160.0 21.4 113.7 53.8 299 33 B E E + q 0 324H 0 50,-1.6 26,-0.1 -2,-0.3 4,-0.1 -0.993 11.8 177.6-137.3 142.8 21.9 115.5 57.1 300 34 B F + 0 0 32 24,-0.5 25,-0.1 -2,-0.3 50,-0.1 -0.021 60.2 93.5-134.6 29.7 25.1 116.8 58.6 301 35 B Y S S+ 0 0 11 23,-0.2 135,-0.4 1,-0.1 3,-0.1 0.692 84.3 51.5 -94.8 -23.3 23.8 118.4 61.8 302 36 B T S S- 0 0 46 1,-0.3 2,-0.3 134,-0.1 -1,-0.1 0.862 133.2 -17.6 -78.5 -35.9 24.3 115.4 64.1 303 37 B S - 0 0 45 -4,-0.1 2,-0.4 49,-0.0 -1,-0.3 -0.955 64.9-126.9-158.9 168.4 27.8 115.0 62.9 304 38 B L - 0 0 18 -2,-0.3 2,-1.5 -3,-0.1 3,-0.1 -0.964 21.1-123.6-127.9 144.1 30.1 116.1 60.1 305 39 B M > - 0 0 15 -2,-0.4 3,-1.4 1,-0.2 -28,-0.1 -0.701 31.4-174.7 -86.4 90.3 32.3 114.0 57.8 306 40 B A T 3 S+ 0 0 46 -2,-1.5 -1,-0.2 -30,-0.3 -28,-0.1 0.674 73.7 55.3 -61.9 -22.2 35.6 115.7 58.6 307 41 B G T 3 S+ 0 0 19 -30,-1.9 -1,-0.3 -31,-0.1 2,-0.2 0.297 114.4 23.6 -98.2 12.2 37.7 113.9 56.1 308 42 B T S < S- 0 0 14 -3,-1.4 2,-0.3 -31,-0.4 3,-0.1 -0.804 72.0-118.4-152.5-168.1 35.7 114.6 53.0 309 43 B T > - 0 0 73 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.939 30.8-106.9-141.1 164.4 33.2 117.1 51.5 310 44 B L H > S+ 0 0 65 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.920 121.2 54.0 -56.8 -42.6 29.6 117.1 50.2 311 45 B G H > S+ 0 0 45 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.888 108.1 47.7 -59.8 -41.3 31.1 117.4 46.7 312 46 B R H > S+ 0 0 153 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.881 112.7 49.2 -68.9 -36.1 33.3 114.4 47.1 313 47 B I H X S+ 0 0 6 -4,-2.3 4,-2.4 2,-0.2 5,-0.3 0.916 111.4 49.4 -68.8 -41.9 30.4 112.4 48.5 314 48 B Q H X>S+ 0 0 57 -4,-2.9 4,-2.1 -5,-0.2 5,-0.8 0.888 109.2 52.9 -64.0 -37.4 28.2 113.4 45.6 315 49 B K H <5S+ 0 0 174 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.896 111.0 46.4 -64.8 -41.0 30.9 112.5 43.1 316 50 B L H <5S+ 0 0 50 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.920 117.6 41.0 -68.4 -45.1 31.2 109.0 44.6 317 51 B I H <5S- 0 0 4 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.776 97.1-140.9 -75.7 -24.2 27.5 108.3 44.7 318 52 B G T <5 + 0 0 58 -4,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.788 65.6 105.6 69.7 26.6 26.9 109.9 41.4 319 53 B K S - 0 0 58 -2,-0.4 4,-1.9 -26,-0.1 5,-0.1 -0.264 35.0 -98.6 -80.9 174.8 18.7 120.9 58.3 326 60 B R H > S+ 0 0 113 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.924 126.8 48.5 -60.3 -46.0 17.7 119.7 61.8 327 61 B E H >>S+ 0 0 120 1,-0.2 4,-2.3 2,-0.2 5,-1.4 0.913 105.7 58.1 -61.3 -42.5 14.3 121.4 61.5 328 62 B D H 45S+ 0 0 35 3,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.910 117.9 33.4 -52.1 -45.0 13.8 119.9 58.0 329 63 B V H X5S+ 0 0 2 -4,-1.9 4,-1.6 3,-0.2 -2,-0.2 0.981 122.9 40.1 -76.6 -62.4 14.2 116.4 59.6 330 64 B E H <5S+ 0 0 76 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.851 131.9 24.9 -59.5 -38.5 12.7 116.8 63.1 331 65 B L T <5S+ 0 0 106 -4,-2.3 -3,-0.2 -5,-0.4 3,-0.2 0.859 135.5 23.3 -96.3 -39.3 9.8 118.9 62.0 332 66 B N T >>S+ 0 0 0 -4,-1.6 4,-1.7 1,-0.3 5,-1.7 0.888 80.8 54.7 -51.6 -42.0 10.5 114.7 57.5 334 68 B E H 345S+ 0 0 92 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.661 114.5 37.6 -69.9 -16.5 7.0 113.6 56.5 335 69 B N H <45S+ 0 0 91 -3,-1.6 -1,-0.2 3,-0.1 -2,-0.2 0.490 124.4 37.3-112.1 -3.4 6.5 116.4 54.0 336 70 B I H <5S+ 0 0 22 -4,-1.4 4,-0.3 -3,-0.4 -3,-0.2 0.794 131.4 16.1-108.1 -50.8 10.0 116.7 52.5 337 71 B V T X5S+ 0 0 0 -4,-1.7 4,-1.4 -5,-0.3 3,-0.4 0.904 119.8 53.8 -92.3 -50.5 11.3 113.1 52.3 338 72 B L H >> S+ 0 0 67 0, 0.0 3,-0.9 0, 0.0 4,-0.6 0.946 110.4 41.9 -54.6 -44.7 6.1 112.1 49.9 340 74 B L H >> S+ 0 0 51 -3,-0.4 4,-1.1 -4,-0.3 3,-0.6 0.812 107.7 61.0 -70.0 -30.4 8.9 111.2 47.4 341 75 B A H 3< S+ 0 0 0 -4,-1.4 -1,-0.2 1,-0.2 32,-0.2 0.604 92.7 68.7 -72.9 -10.8 9.5 107.9 49.1 342 76 B K H << S+ 0 0 90 -4,-0.9 -1,-0.2 -3,-0.9 -2,-0.2 0.860 115.9 20.7 -74.7 -36.4 5.9 106.9 48.3 343 77 B E H << S+ 0 0 155 -3,-0.6 2,-0.3 -4,-0.6 -2,-0.2 0.399 127.9 35.5-113.0 -0.1 6.4 106.7 44.5 344 78 B N S < S- 0 0 45 -4,-1.1 -76,-1.3 -76,-0.0 2,-0.6 -0.872 85.6 -92.2-144.5 174.9 10.2 106.3 44.3 345 79 B D E -n 268 0H 57 -2,-0.3 -51,-2.0 -53,-0.2 -50,-1.4 -0.859 50.2-172.8 -92.6 122.6 13.3 104.7 46.0 346 80 B V E -np 269 295H 0 -78,-2.8 -76,-3.0 -2,-0.6 2,-0.4 -0.934 13.7-154.0-122.2 144.3 14.7 107.3 48.4 347 81 B A E -np 270 296H 0 -52,-2.3 -50,-3.3 -2,-0.4 2,-0.5 -0.929 2.9-162.2-118.2 140.6 17.8 107.4 50.4 348 82 B F E -np 271 297H 0 -78,-2.9 -76,-2.2 -2,-0.4 2,-0.3 -0.942 17.9-157.5-122.4 104.4 18.4 109.3 53.6 349 83 B L E +np 272 298H 0 -52,-3.4 -50,-1.6 -2,-0.5 -76,-0.2 -0.648 15.3 173.2 -87.7 137.5 22.2 109.6 54.3 350 84 B T E -n 273 0H 2 -78,-1.9 -76,-3.0 -2,-0.3 -75,-0.4 -0.990 36.8-102.0-141.0 148.1 23.6 110.2 57.8 351 85 B P S S- 0 0 12 0, 0.0 2,-0.2 0, 0.0 -75,-0.2 -0.371 91.1 -1.8 -65.5 149.8 27.2 110.2 59.2 352 86 B G B S-R 275 0I 14 -77,-2.9 -77,-1.6 -79,-0.1 29,-0.2 -0.469 122.9 -17.2 74.6-140.2 28.1 107.1 61.1 353 87 B D S > S- 0 0 4 -2,-0.2 3,-1.3 -80,-0.2 4,-0.4 -0.878 77.2-108.3-105.8 133.4 25.5 104.3 61.5 354 88 B P T 3 S+ 0 0 2 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.256 100.1 23.0 -60.0 150.1 21.9 105.2 60.9 355 89 B L T 3 S+ 0 0 8 1,-0.1 -228,-0.3 -233,-0.1 6,-0.2 0.543 88.1 107.4 71.1 8.5 19.6 105.3 64.0 356 90 B V < + 0 0 23 -3,-1.3 -229,-0.5 -230,-0.1 -228,-0.3 0.915 58.5 86.0 -78.6 -47.1 22.5 105.9 66.4 357 91 B A S >> S- 0 0 27 -4,-0.4 3,-2.1 1,-0.1 4,-0.6 -0.319 93.8-120.6 -54.0 126.6 21.3 109.5 66.8 358 92 B T T 34 S+ 0 0 58 1,-0.3 3,-0.4 2,-0.1 4,-0.3 0.793 105.9 40.2 -43.5 -44.9 18.7 109.4 69.5 359 93 B T T 34 S+ 0 0 65 1,-0.2 4,-0.5 2,-0.1 3,-0.4 0.591 94.0 83.9 -85.8 -11.0 15.8 110.8 67.5 360 94 B H T X4 S+ 0 0 3 -3,-2.1 3,-1.4 1,-0.2 4,-0.4 0.842 79.1 63.2 -66.2 -35.5 16.5 109.0 64.3 361 95 B A T >X S+ 0 0 6 -4,-0.6 3,-2.1 -3,-0.4 4,-0.6 0.915 95.3 61.2 -56.4 -40.3 14.7 105.7 65.1 362 96 B E H >> S+ 0 0 52 -3,-0.4 4,-1.6 -4,-0.3 3,-0.8 0.748 88.5 72.8 -58.5 -24.3 11.4 107.5 65.4 363 97 B L H <> S+ 0 0 2 -3,-1.4 4,-1.9 -4,-0.5 -1,-0.3 0.780 90.5 58.4 -63.3 -24.9 11.7 108.5 61.8 364 98 B R H <> S+ 0 0 28 -3,-2.1 4,-2.1 -4,-0.4 -1,-0.3 0.787 102.0 54.1 -73.7 -27.9 11.0 104.8 60.9 365 99 B I H <>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 3,-0.9 0.944 110.3 48.4 -57.3 -49.4 7.6 106.2 57.5 368 102 B K H ><5S+ 0 0 101 -4,-2.1 3,-2.3 1,-0.3 -1,-0.2 0.930 108.5 52.4 -54.9 -50.8 5.3 103.4 58.6 369 103 B R H 3<5S+ 0 0 152 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.664 109.0 52.6 -62.5 -18.1 2.4 105.8 59.4 370 104 B A T <<5S- 0 0 36 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.306 119.4-110.0 -99.9 7.8 2.9 107.2 55.9 371 105 B G T < 5S+ 0 0 41 -3,-2.3 2,-0.5 1,-0.2 -3,-0.2 0.820 74.8 135.8 70.0 29.8 2.6 103.7 54.3 372 106 B V < - 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