==== 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 28-MAR-07 2PB4 . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR H.YAMAMOTO,M.TAKETA,Y.KAGEYAMA,Y.MATSUURA,N.KUNISHIMA,RIKEN . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21752.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 373 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 10.5 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 . 35 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 24.9 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 6 0 0 0 3 3 0 6 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 4 2 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 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 0 140 0, 0.0 106,-0.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 51.8 55.8 96.6 56.1 2 2 A V E -ab 79 107A 14 76,-0.7 78,-3.5 104,-0.1 2,-0.5 -0.928 360.0-135.3-137.2 159.7 52.6 97.3 58.0 3 3 A L E -ab 80 108A 0 104,-2.5 106,-2.4 -2,-0.3 2,-0.5 -0.959 15.6-162.7-117.3 127.7 49.7 95.5 59.7 4 4 A Y E -ab 81 109A 34 76,-3.2 78,-3.3 -2,-0.5 2,-0.8 -0.935 8.9-155.6-111.4 125.2 46.0 96.5 59.2 5 5 A F E -ab 82 110A 0 104,-3.1 106,-3.3 -2,-0.5 2,-0.5 -0.891 25.2-174.2 -94.9 112.8 43.3 95.4 61.6 6 6 A I E -ab 83 111A 0 76,-2.3 78,-1.7 -2,-0.8 2,-0.2 -0.936 16.9-144.3-119.5 120.3 40.2 95.6 59.4 7 7 A G E -a 84 0A 0 104,-2.5 10,-0.5 -2,-0.5 80,-0.2 -0.522 2.8-160.1 -77.7 144.4 36.6 95.1 60.5 8 8 A L - 0 0 3 76,-3.0 7,-0.3 78,-0.3 3,-0.1 0.446 38.9-127.7-101.7 -7.3 34.2 93.4 58.2 9 9 A G B -E 86 0B 1 77,-1.7 77,-3.5 75,-0.4 -1,-0.3 -0.384 33.8 -52.2 93.1-169.9 31.0 94.5 59.8 10 10 A L S S- 0 0 1 75,-0.2 30,-0.3 5,-0.1 -1,-0.1 0.908 110.4 -0.5 -83.2 -49.1 27.8 92.9 61.2 11 11 A Y S S+ 0 0 52 1,-0.3 30,-2.2 199,-0.2 31,-0.4 0.822 112.8 8.5-119.1 -55.0 26.2 90.6 58.6 12 12 A D S > S- 0 0 19 29,-0.2 3,-2.0 198,-0.2 -1,-0.3 -0.751 79.2 -87.4-129.2-178.7 27.7 90.2 55.1 13 13 A E G > S+ 0 0 37 1,-0.3 3,-1.0 -2,-0.2 271,-0.2 0.716 118.6 65.7 -61.8 -20.6 30.8 91.2 53.1 14 14 A R G 3 S+ 0 0 67 1,-0.2 271,-2.8 270,-0.1 270,-0.4 0.524 80.4 79.8 -81.4 -1.6 29.3 94.5 52.1 15 15 A D G < + 0 0 3 -3,-2.0 -1,-0.2 -7,-0.3 2,-0.2 0.475 70.0 102.9 -82.3 -0.3 29.4 95.7 55.7 16 16 A I S < S- 0 0 1 -3,-1.0 268,-2.6 97,-0.1 269,-0.3 -0.524 81.8-110.6 -76.5 149.3 33.1 96.5 55.3 17 17 A T B > -F 283 0C 1 -10,-0.5 4,-2.3 95,-0.4 266,-0.3 -0.427 21.2-114.8 -78.4 160.2 33.8 100.2 54.9 18 18 A V H > S+ 0 0 10 264,-2.5 4,-2.7 262,-0.5 5,-0.3 0.904 119.7 54.6 -59.1 -40.7 35.0 101.5 51.5 19 19 A K H > S+ 0 0 3 261,-2.6 4,-2.1 263,-0.3 5,-0.3 0.943 108.1 48.2 -57.1 -50.2 38.2 102.4 53.3 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.4 92,-0.2 -1,-0.2 0.876 112.4 49.1 -59.9 -40.2 38.7 98.9 54.5 21 21 A L H X S+ 0 0 15 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.949 110.7 47.4 -66.5 -50.6 38.0 97.4 51.1 22 22 A E H X S+ 0 0 94 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.872 117.3 43.9 -60.4 -37.9 40.4 99.6 49.1 23 23 A I H >< S+ 0 0 18 -4,-2.1 3,-0.6 -5,-0.3 4,-0.3 0.911 113.1 50.7 -73.5 -42.6 43.2 99.0 51.6 24 24 A A H >< S+ 0 0 0 -4,-2.4 3,-1.5 -5,-0.3 -2,-0.2 0.890 104.0 59.6 -61.3 -40.1 42.5 95.3 51.9 25 25 A K H 3< S+ 0 0 89 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.806 108.0 45.6 -57.6 -32.4 42.5 95.0 48.1 26 26 A K T << S+ 0 0 164 -4,-0.8 -1,-0.3 -3,-0.6 2,-0.2 0.339 86.4 111.2 -96.5 5.0 46.1 96.3 48.1 27 27 A C < - 0 0 0 -3,-1.5 53,-0.2 -4,-0.3 3,-0.1 -0.549 62.2-142.2 -80.4 146.6 47.6 94.1 50.9 28 28 A D S S+ 0 0 84 51,-1.7 2,-0.4 1,-0.2 52,-0.2 0.899 86.8 23.5 -72.7 -42.0 50.1 91.4 50.0 29 29 A Y E -c 80 0A 107 50,-1.5 52,-2.1 24,-0.1 2,-0.5 -0.974 68.0-161.3-129.1 141.3 48.8 89.0 52.6 30 30 A V E +cd 81 55A 7 24,-0.5 26,-2.3 -2,-0.4 2,-0.3 -0.973 11.1 175.5-128.8 119.9 45.3 88.7 54.2 31 31 A F E +cd 82 56A 6 50,-3.1 52,-3.0 -2,-0.5 2,-0.3 -0.730 6.6 175.8-112.9 166.5 44.5 86.8 57.4 32 32 A A E -cd 83 57A 0 24,-1.7 26,-3.1 50,-0.3 2,-0.3 -0.986 20.4-147.0-165.8 160.2 41.2 86.6 59.2 33 33 A E - 0 0 0 50,-1.8 26,-0.1 -2,-0.3 24,-0.0 -0.987 8.7-178.8-134.8 143.4 39.4 85.0 62.2 34 34 A F + 0 0 57 24,-0.5 5,-0.1 -2,-0.3 50,-0.1 -0.096 63.8 88.1-132.7 33.8 35.7 84.1 62.4 35 35 A Y S S+ 0 0 17 23,-0.2 135,-0.4 1,-0.1 3,-0.1 0.631 75.7 64.9-105.5 -18.1 35.5 82.7 65.9 36 36 A T S S- 0 0 14 1,-0.1 2,-0.3 133,-0.1 -1,-0.1 0.667 118.9 -8.0 -79.3 -16.2 34.8 86.0 67.8 37 37 A S S S- 0 0 3 496,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.975 70.7-104.3-166.5 171.9 31.4 86.5 66.1 38 38 A L - 0 0 34 -2,-0.3 2,-1.1 -3,-0.1 -3,-0.1 -0.947 11.9-163.7-116.5 123.5 29.1 85.2 63.3 39 39 A M > - 0 0 13 -2,-0.5 3,-1.3 1,-0.1 -28,-0.2 -0.788 16.2-177.3-101.5 86.2 28.6 86.9 60.0 40 40 A A T 3 + 0 0 39 -2,-1.1 -1,-0.1 -30,-0.3 -28,-0.1 0.521 69.4 57.9 -64.2 -10.0 25.4 85.0 59.1 41 41 A G T 3 S+ 0 0 13 -30,-2.2 2,-0.2 -31,-0.1 -1,-0.2 0.335 104.3 37.3-108.1 10.0 24.9 86.6 55.7 42 42 A T < - 0 0 20 -3,-1.3 2,-0.3 -31,-0.4 -3,-0.1 -0.830 61.5-136.0-145.5-177.6 28.2 85.8 53.8 43 43 A T > - 0 0 70 -2,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.909 33.8-104.5-139.5 166.4 30.9 83.2 53.3 44 44 A L H > S+ 0 0 63 -2,-0.3 4,-3.4 1,-0.2 5,-0.2 0.928 121.4 49.8 -58.9 -46.7 34.7 83.2 53.0 45 45 A G H > S+ 0 0 38 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.884 108.0 53.1 -60.1 -39.3 34.6 82.8 49.3 46 46 A R H > S+ 0 0 129 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.900 113.5 44.6 -62.4 -39.1 32.2 85.7 49.0 47 47 A I H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.922 112.6 49.4 -70.6 -46.5 34.6 87.8 51.0 48 48 A Q H X>S+ 0 0 53 -4,-3.4 4,-2.6 1,-0.2 5,-1.3 0.907 110.6 52.7 -59.3 -41.5 37.7 86.6 49.1 49 49 A K H <5S+ 0 0 182 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.935 109.7 47.3 -59.6 -48.6 35.9 87.4 45.9 50 50 A L H <5S+ 0 0 50 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.887 120.9 36.8 -61.6 -41.6 35.1 91.0 47.0 51 51 A I H <5S- 0 0 5 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.723 102.3-134.3 -84.1 -22.2 38.6 91.6 48.2 52 52 A G T <5 + 0 0 56 -4,-2.6 2,-0.3 -5,-0.3 -3,-0.2 0.832 66.9 105.0 72.1 33.0 40.1 89.7 45.3 53 53 A K S - 0 0 35 -2,-0.3 4,-2.1 -26,-0.1 5,-0.2 -0.344 36.3 -98.7 -86.3 172.8 41.7 79.6 64.8 60 60 A R H > S+ 0 0 110 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.879 126.5 50.7 -60.9 -36.4 41.6 81.1 68.3 61 61 A E H >>S+ 0 0 124 2,-0.2 4,-2.2 1,-0.2 5,-1.2 0.909 105.6 54.2 -68.5 -41.7 44.8 79.2 69.1 62 62 A D H >5S+ 0 0 42 3,-0.2 4,-0.9 2,-0.2 7,-0.3 0.935 118.7 36.6 -56.2 -45.8 46.6 80.5 66.0 63 63 A V H X5S+ 0 0 2 -4,-2.1 4,-1.7 3,-0.2 5,-0.2 0.987 120.8 41.1 -70.9 -63.0 45.8 84.1 67.1 64 64 A E H <5S+ 0 0 68 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.855 132.7 22.1 -58.8 -39.0 46.1 83.9 70.9 65 65 A L H <5S+ 0 0 109 -4,-2.2 -3,-0.2 -5,-0.3 -1,-0.2 0.789 136.9 26.0-100.3 -30.3 49.2 81.8 71.0 66 66 A N H >XS+ 0 0 0 -4,-1.7 4,-2.4 1,-0.3 5,-1.4 0.942 85.6 48.3 -54.6 -49.6 49.8 85.7 66.2 68 68 A E H 345S+ 0 0 75 -5,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.507 114.1 47.7 -70.3 -4.0 53.4 86.9 66.3 69 69 A N H <45S+ 0 0 100 -3,-1.6 -1,-0.2 -7,-0.3 -2,-0.2 0.669 123.7 27.7-106.2 -25.9 54.6 83.7 64.6 70 70 A I H <5S+ 0 0 29 -4,-2.0 4,-0.3 -3,-0.4 -2,-0.2 0.839 133.4 21.4-102.5 -46.0 52.1 83.5 61.8 71 71 A V T >X5S+ 0 0 0 -4,-2.4 4,-1.2 -5,-0.4 3,-0.7 0.923 115.4 55.0 -92.3 -54.9 51.1 87.1 61.1 72 72 A L T 344 S+ 0 0 69 0, 0.0 3,-1.1 0, 0.0 4,-0.3 0.922 106.3 44.9 -57.2 -43.2 56.6 87.9 60.4 74 74 A L G X> S+ 0 0 53 -3,-0.7 4,-1.6 -4,-0.3 3,-1.2 0.784 101.5 67.5 -70.3 -27.9 55.0 88.8 57.1 75 75 A A G 3< S+ 0 0 0 -4,-1.2 -1,-0.2 1,-0.2 32,-0.2 0.595 90.2 67.0 -69.0 -9.7 54.2 92.3 58.2 76 76 A K G <4 S+ 0 0 91 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.721 116.8 20.3 -83.6 -21.5 57.9 93.0 58.3 77 77 A E T <4 S+ 0 0 153 -3,-1.2 2,-0.3 -4,-0.3 -2,-0.2 0.423 129.3 31.7-123.8 -5.0 58.4 92.7 54.5 78 78 A N S < S- 0 0 40 -4,-1.6 -76,-0.7 -76,-0.0 2,-0.7 -0.859 84.0 -93.7-144.3 176.5 54.8 93.3 53.3 79 79 A D E -a 2 0A 50 -2,-0.3 -51,-1.7 -78,-0.2 -50,-1.5 -0.886 48.0-170.3 -97.0 117.9 51.5 95.0 54.0 80 80 A V E -ac 3 29A 0 -78,-3.5 -76,-3.2 -2,-0.7 2,-0.4 -0.884 11.9-158.4-116.3 144.7 49.3 92.6 55.9 81 81 A A E -ac 4 30A 0 -52,-2.1 -50,-3.1 -2,-0.4 2,-0.5 -0.933 3.9-161.0-120.5 143.2 45.7 92.7 56.8 82 82 A F E -ac 5 31A 0 -78,-3.3 -76,-2.3 -2,-0.4 2,-0.3 -0.958 17.8-158.0-124.0 107.5 43.9 90.9 59.7 83 83 A L E +ac 6 32A 0 -52,-3.0 -50,-1.8 -2,-0.5 -76,-0.2 -0.654 14.6 173.2 -91.1 143.6 40.1 90.8 59.1 84 84 A T E -a 7 0A 1 -78,-1.7 -76,-3.0 -2,-0.3 -75,-0.4 -0.977 36.6 -97.1-144.5 155.6 37.5 90.3 61.8 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.314 92.3 -9.8 -66.8 159.4 33.7 90.3 62.1 86 86 A G B S-E 9 0B 2 -77,-3.5 -77,-1.7 -79,-0.1 -78,-0.3 -0.184 129.9 -12.7 51.9-138.7 32.2 93.6 63.3 87 87 A D > - 0 0 0 446,-2.6 3,-1.7 -80,-0.2 25,-0.1 -0.851 67.4-131.7 -96.5 130.1 34.8 96.0 64.7 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 0.688 102.5 40.4 -52.6 -25.8 38.3 94.5 65.2 89 89 A L T 3 S+ 0 0 9 444,-0.1 2,-0.5 5,-0.1 3,-0.4 0.286 90.1 106.9-111.5 12.6 38.7 95.9 68.7 90 90 A V S < S- 0 0 0 -3,-1.7 3,-0.1 1,-0.2 26,-0.1 -0.812 94.9 -17.4-100.2 127.0 35.2 95.4 70.2 91 91 A A S S+ 0 0 40 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.886 116.8 94.6 50.7 42.6 34.4 92.8 72.8 92 92 A T S S- 0 0 28 -3,-0.4 -1,-0.2 441,-0.1 301,-0.2 -0.810 83.6-119.8-144.0-178.0 37.6 90.9 71.9 93 93 A T S > S+ 0 0 87 -2,-0.3 3,-0.8 1,-0.1 4,-0.4 0.045 78.9 113.3-115.0 19.3 41.1 90.8 73.2 94 94 A H T >> + 0 0 1 -6,-0.2 3,-1.5 1,-0.2 4,-0.5 0.757 57.6 73.2 -64.4 -28.4 42.5 91.9 69.9 95 95 A A H >> S+ 0 0 15 1,-0.3 3,-1.8 2,-0.2 4,-0.6 0.881 90.5 59.6 -54.8 -39.2 43.7 95.3 71.1 96 96 A E H X> S+ 0 0 50 -3,-0.8 4,-1.7 1,-0.3 3,-0.7 0.771 91.1 69.5 -62.1 -25.0 46.6 93.5 72.9 97 97 A L H <> S+ 0 0 3 -3,-1.5 4,-2.0 -4,-0.4 -1,-0.3 0.772 91.2 60.2 -64.6 -23.9 47.7 92.2 69.5 98 98 A R H S+ 0 0 0 -4,-2.0 5,-3.1 2,-0.2 3,-0.5 0.936 109.8 50.2 -62.5 -46.2 52.9 94.2 66.8 102 102 A K H ><5S+ 0 0 102 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.929 109.1 51.1 -57.9 -46.3 54.7 97.1 68.4 103 103 A R H 3<5S+ 0 0 150 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.765 109.0 51.6 -64.2 -23.9 57.1 94.8 70.2 104 104 A A T 3<5S- 0 0 40 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.323 121.6-108.8 -93.4 7.1 57.9 93.1 66.9 105 105 A G T < 5S+ 0 0 51 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.783 74.7 136.9 72.7 27.3 58.6 96.5 65.4 106 106 A V < - 0 0 7 -5,-3.1 2,-0.3 -6,-0.2 -1,-0.2 -0.926 49.2-137.6-111.8 128.0 55.5 96.4 63.2 107 107 A E E -b 2 0A 128 -106,-0.7 -104,-2.5 -2,-0.5 2,-0.4 -0.598 23.9-160.5 -79.2 141.6 53.3 99.5 62.8 108 108 A S E -b 3 0A 17 -2,-0.3 2,-0.4 -106,-0.2 -104,-0.2 -0.948 10.7-165.5-128.1 148.4 49.6 98.8 62.9 109 109 A Y E -b 4 0A 53 -106,-2.4 -104,-3.1 -2,-0.4 2,-0.5 -0.969 14.1-138.6-129.7 146.5 46.5 100.7 61.7 110 110 A V E -b 5 0A 9 -2,-0.4 2,-0.6 -106,-0.2 -104,-0.2 -0.919 10.3-168.5-112.8 125.7 42.9 100.1 62.6 111 111 A I E -b 6 0A 4 -106,-3.3 -104,-2.5 -2,-0.5 -94,-0.1 -0.946 21.1-146.1-111.9 112.2 40.0 100.3 60.1 112 112 A H - 0 0 9 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.187 17.2-176.8 -74.1 166.2 36.7 100.3 61.9 113 113 A A - 0 0 0 266,-0.1 268,-0.3 -97,-0.1 266,-0.1 -0.939 44.8 -61.0-153.2 166.4 33.4 98.7 60.7 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.290 56.3-159.1 -57.3 140.8 29.9 98.6 62.1 115 115 A S >> - 0 0 0 264,-0.3 4,-2.5 -29,-0.2 3,-1.3 -0.918 30.0-125.0-124.0 150.3 29.7 97.0 65.5 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-1.1 1,-0.3 -1,-0.1 0.805 108.5 71.4 -61.1 -25.9 26.8 95.3 67.4 117 117 A Y H 34 S+ 0 0 13 1,-0.2 -1,-0.3 2,-0.2 46,-0.0 0.840 111.9 24.8 -61.2 -35.3 27.7 97.8 70.2 118 118 A S H X4 S+ 0 0 0 -3,-1.3 3,-2.2 1,-0.1 -1,-0.2 0.717 110.4 72.5 -99.4 -26.9 26.3 100.7 68.2 119 119 A A H >< S+ 0 0 0 -4,-2.5 3,-2.4 1,-0.3 -2,-0.2 0.718 76.4 81.6 -59.9 -19.3 23.9 98.7 66.1 120 120 A V G ><>S+ 0 0 1 -4,-1.1 3,-2.2 1,-0.3 5,-0.5 0.693 71.1 83.3 -60.2 -15.3 21.8 98.3 69.3 121 121 A G G X 5S+ 0 0 1 -3,-2.2 3,-1.7 1,-0.3 -1,-0.3 0.775 74.4 70.5 -58.8 -24.9 20.6 101.8 68.4 122 122 A I G < 5S+ 0 0 7 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.588 84.1 70.1 -70.9 -7.4 18.1 100.1 66.0 123 123 A T G < 5S- 0 0 0 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.567 110.6-118.1 -83.6 -10.3 16.2 98.8 69.1 124 124 A G T < 5S+ 0 0 2 -3,-1.7 2,-0.4 1,-0.3 125,-0.2 0.339 73.7 130.9 90.2 -9.1 15.0 102.4 69.8 125 125 A L S - 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0 0 2 -9,-2.0 58,-0.5 -2,-0.5 2,-0.1 -0.306 24.8-142.6 -57.5 129.1 23.6 80.7 71.8 177 177 A T > - 0 0 38 1,-0.1 4,-1.7 56,-0.1 5,-0.1 -0.473 23.6-111.8 -88.9 165.2 20.1 81.9 71.0 178 178 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.856 119.5 59.5 -63.5 -33.6 18.3 84.6 73.0 179 179 A N H > S+ 0 0 30 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.948 105.4 46.2 -59.6 -49.7 16.0 81.8 74.1 180 180 A E H > S+ 0 0 72 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.846 111.0 53.7 -62.1 -35.4 18.9 79.8 75.7 181 181 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.918 108.8 48.9 -65.7 -43.1 20.1 83.0 77.3 182 182 A M H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.877 109.9 51.3 -64.2 -38.8 16.7 83.6 78.9 183 183 A E H X S+ 0 0 74 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.951 111.1 48.0 -63.2 -48.0 16.6 80.1 80.2 184 184 A L H X S+ 0 0 18 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.892 111.4 50.8 -59.7 -41.6 20.0 80.4 81.8 185 185 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.878 107.1 52.3 -65.2 -40.2 19.0 83.8 83.4 186 186 A L H X S+ 0 0 35 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.897 108.7 52.5 -63.1 -37.3 15.8 82.4 84.9 187 187 A K H X S+ 0 0 118 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.872 109.6 47.9 -65.3 -37.0 17.9 79.6 86.4 188 188 A V H X S+ 0 0 3 -4,-1.7 4,-3.4 2,-0.2 5,-0.4 0.867 109.8 52.3 -71.6 -36.1 20.3 82.2 87.9 189 189 A E H X S+ 0 0 24 -4,-2.4 4,-3.2 1,-0.2 -2,-0.2 0.912 105.9 55.2 -63.5 -40.9 17.3 84.2 89.3 190 190 A D H < S+ 0 0 116 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.889 115.0 40.1 -58.6 -38.5 16.1 80.9 90.8 191 191 A M H < S+ 0 0 146 -4,-1.4 -2,-0.2 -5,-0.1 -1,-0.2 0.968 128.2 27.7 -74.8 -57.2 19.4 80.7 92.6 192 192 A K H < S- 0 0 86 -4,-3.4 -3,-0.2 -5,-0.1 -2,-0.2 0.774 82.3-158.6 -79.4 -28.7 20.1 84.3 93.6 193 193 A K < + 0 0 147 -4,-3.2 -4,-0.1 -5,-0.4 -3,-0.1 0.874 40.1 142.2 50.0 47.2 16.5 85.4 93.9 194 194 A G - 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