==== 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 30-JUN-06 2DSH . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR H.MIZUTANI,Y.MATSUURA,K.SARABOJI,S.M.MALATHY SONY,M.N.PONNUS . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21658.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 376 70.8 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 . 68 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 25.2 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 1 0 2 4 2 4 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 5 1 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 0 129 0, 0.0 106,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 95.3 55.2 97.3 53.3 2 2 A V E -a 79 0A 9 76,-1.5 78,-2.8 73,-0.1 2,-0.5 -0.951 360.0-127.5-174.5 156.8 52.2 97.7 55.6 3 3 A L E -ab 80 108A 0 104,-2.6 106,-2.3 -2,-0.3 2,-0.5 -0.981 20.6-163.4-120.8 124.9 49.4 95.7 57.3 4 4 A Y E -ab 81 109A 41 76,-2.5 78,-3.2 -2,-0.5 2,-0.7 -0.909 9.7-155.2-109.1 131.1 45.8 96.7 56.9 5 5 A F E -ab 82 110A 0 104,-2.9 106,-3.2 -2,-0.5 2,-0.5 -0.937 25.2-176.4-102.4 112.2 43.0 95.5 59.2 6 6 A I E -ab 83 111A 0 76,-2.3 78,-1.8 -2,-0.7 2,-0.2 -0.950 18.1-143.6-120.7 123.4 39.9 95.7 57.1 7 7 A G E -a 84 0A 0 104,-2.2 10,-0.5 -2,-0.5 80,-0.2 -0.548 2.7-160.0 -80.8 145.5 36.4 95.0 58.3 8 8 A L - 0 0 4 76,-2.8 7,-0.4 78,-0.3 3,-0.2 0.497 40.4-129.1-101.1 -8.8 33.9 93.3 55.8 9 9 A G B -E 86 0B 1 77,-1.6 77,-3.3 75,-0.4 -1,-0.3 -0.330 33.3 -45.8 96.1-175.7 30.8 94.3 57.6 10 10 A L S S- 0 0 1 75,-0.2 30,-0.4 5,-0.2 -1,-0.2 0.847 110.9 -8.1 -66.9 -48.7 27.6 92.8 58.9 11 11 A Y S S+ 0 0 52 1,-0.3 30,-2.4 199,-0.2 31,-0.3 0.759 112.0 14.8-127.8 -50.2 26.1 90.4 56.3 12 12 A D S > S- 0 0 17 29,-0.2 3,-2.2 28,-0.1 -1,-0.3 -0.780 79.9 -88.7-130.4 177.0 27.5 90.2 52.8 13 13 A E G > S+ 0 0 35 1,-0.3 3,-1.0 -2,-0.2 271,-0.2 0.710 118.3 64.8 -58.4 -22.4 30.5 91.2 50.7 14 14 A R G 3 S+ 0 0 67 1,-0.2 271,-2.6 270,-0.1 272,-0.3 0.462 80.7 79.9 -83.1 1.8 29.0 94.6 49.9 15 15 A D G < + 0 0 2 -3,-2.2 -1,-0.2 -7,-0.4 -5,-0.2 0.462 69.5 102.8 -85.6 0.1 29.1 95.7 53.6 16 16 A I S < S- 0 0 2 -3,-1.0 268,-2.6 -4,-0.1 269,-0.3 -0.521 83.2-108.1 -76.3 149.9 32.8 96.5 53.2 17 17 A T B > -F 283 0C 1 -10,-0.5 4,-2.5 95,-0.4 266,-0.3 -0.460 20.5-117.3 -78.3 156.0 33.4 100.2 52.8 18 18 A V H > S+ 0 0 10 264,-2.6 4,-2.9 1,-0.2 5,-0.2 0.920 118.5 53.8 -56.2 -42.6 34.5 101.6 49.5 19 19 A K H > S+ 0 0 15 261,-2.8 4,-2.3 263,-0.4 -1,-0.2 0.929 108.4 48.7 -56.9 -48.2 37.7 102.7 51.1 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.7 92,-0.2 -1,-0.2 0.906 112.3 48.2 -60.2 -43.7 38.3 99.2 52.4 21 21 A L H X S+ 0 0 11 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.945 110.9 49.2 -63.8 -49.2 37.6 97.6 49.0 22 22 A E H X S+ 0 0 64 -4,-2.9 4,-0.9 1,-0.2 -1,-0.2 0.908 114.8 45.8 -58.3 -41.7 39.9 100.0 47.1 23 23 A I H >X S+ 0 0 20 -4,-2.3 3,-1.0 -5,-0.2 4,-0.6 0.927 108.9 54.8 -66.6 -44.9 42.7 99.4 49.5 24 24 A A H >< S+ 0 0 0 -4,-2.7 3,-0.8 1,-0.3 -1,-0.2 0.850 105.5 54.6 -56.9 -34.4 42.2 95.6 49.5 25 25 A K H 3< S+ 0 0 87 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.767 105.2 53.1 -70.8 -25.7 42.6 95.8 45.7 26 26 A Y H << S+ 0 0 195 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 0.498 91.4 101.4 -86.7 -5.5 46.0 97.6 46.1 27 27 A C << - 0 0 1 -3,-0.8 53,-0.2 -4,-0.6 3,-0.1 -0.473 62.6-149.3 -83.3 153.9 47.3 94.9 48.4 28 28 A D S S+ 0 0 87 51,-2.6 2,-0.4 1,-0.2 52,-0.2 0.843 84.8 24.5 -85.9 -40.1 49.7 92.1 47.4 29 29 A Y E -c 80 0A 105 50,-1.6 52,-2.0 24,-0.1 2,-0.4 -0.965 66.5-161.0-128.8 145.3 48.4 89.5 49.8 30 30 A V E +cd 81 55A 5 24,-0.6 26,-2.4 -2,-0.4 2,-0.2 -0.977 10.9 176.6-132.0 120.2 45.1 89.1 51.5 31 31 A F E +cd 82 56A 5 50,-3.5 52,-2.9 -2,-0.4 2,-0.3 -0.708 7.1 177.2-111.8 167.8 44.4 87.1 54.7 32 32 A A E -cd 83 57A 0 24,-1.8 26,-3.4 50,-0.3 2,-0.3 -0.988 20.8-146.5-165.4 162.2 41.2 86.8 56.6 33 33 A E E - d 0 58A 0 50,-1.9 26,-0.1 -2,-0.3 24,-0.0 -0.982 8.0-177.6-135.1 144.3 39.4 85.1 59.5 34 34 A F + 0 0 55 24,-0.5 5,-0.1 -2,-0.3 50,-0.1 -0.116 63.3 88.0-134.4 37.2 35.8 84.1 59.8 35 35 A Y S S+ 0 0 15 23,-0.1 135,-0.4 1,-0.1 3,-0.1 0.596 74.4 65.4-109.2 -16.5 35.6 82.7 63.3 36 36 A T S S- 0 0 14 1,-0.2 2,-0.3 133,-0.1 -1,-0.1 0.722 118.0 -6.6 -79.4 -20.6 34.8 85.9 65.3 37 37 A S S S- 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.2 -0.975 71.0-103.9-162.3 172.1 31.4 86.3 63.6 38 38 A L - 0 0 33 -2,-0.3 2,-1.0 -28,-0.1 -3,-0.1 -0.934 12.5-161.9-114.5 124.8 29.1 84.9 60.9 39 39 A M > - 0 0 17 -2,-0.5 3,-0.8 1,-0.1 -28,-0.2 -0.853 16.4-179.2-100.5 94.5 28.5 86.7 57.5 40 40 A A T 3 + 0 0 39 -2,-1.0 -28,-0.1 -30,-0.4 -1,-0.1 0.471 68.0 57.2 -77.2 -4.3 25.3 84.9 56.6 41 41 A G T 3 S+ 0 0 19 -30,-2.4 2,-0.2 -31,-0.1 -1,-0.2 0.198 104.9 35.3-115.4 19.5 24.7 86.6 53.2 42 42 A T < - 0 0 21 -3,-0.8 2,-0.3 -31,-0.3 3,-0.1 -0.859 63.6-130.6-152.0-175.5 27.8 85.9 51.3 43 43 A T > - 0 0 77 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.932 33.1-107.7-141.0 162.8 30.6 83.3 50.6 44 44 A L H > S+ 0 0 66 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.930 120.0 57.0 -57.3 -44.4 34.4 83.4 50.4 45 45 A G H > S+ 0 0 43 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.884 106.6 47.3 -54.2 -43.1 34.1 83.0 46.7 46 46 A R H > S+ 0 0 147 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.876 112.2 49.5 -68.6 -36.7 32.0 86.2 46.4 47 47 A I H X S+ 0 0 5 -4,-2.0 4,-2.3 2,-0.2 5,-0.3 0.934 111.4 49.4 -66.3 -45.0 34.3 88.1 48.6 48 48 A Q H X>S+ 0 0 54 -4,-3.1 4,-2.5 1,-0.2 5,-1.0 0.873 109.5 53.4 -60.4 -37.7 37.3 87.0 46.6 49 49 A K H <5S+ 0 0 183 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.926 109.5 46.4 -64.1 -47.1 35.4 88.0 43.4 50 50 A L H <5S+ 0 0 47 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.925 120.5 37.9 -62.2 -47.4 34.7 91.6 44.6 51 51 A I H <5S- 0 0 5 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.803 100.0-138.0 -74.8 -30.8 38.3 92.2 45.8 52 52 A G T <5 + 0 0 56 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.798 64.5 106.2 76.6 29.3 39.8 90.3 42.9 53 53 A K S - 0 0 38 -2,-0.3 4,-2.2 -26,-0.1 5,-0.2 -0.398 35.5 -99.3 -89.0 171.0 41.9 79.7 62.0 60 60 A R H > S+ 0 0 105 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.880 126.5 48.9 -58.8 -37.8 41.8 81.0 65.6 61 61 A E H >>S+ 0 0 117 2,-0.2 4,-2.5 1,-0.2 5,-1.1 0.925 106.3 54.6 -68.7 -44.4 45.1 79.2 66.2 62 62 A D H >5S+ 0 0 44 3,-0.2 4,-1.2 2,-0.2 7,-0.3 0.935 119.1 35.6 -53.4 -47.0 46.8 80.5 63.1 63 63 A V H X5S+ 0 0 2 -4,-2.2 4,-1.7 3,-0.2 5,-0.2 0.992 121.4 41.2 -70.3 -65.0 46.0 84.0 64.3 64 64 A E H <5S+ 0 0 71 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.819 132.6 23.7 -56.6 -35.4 46.3 83.8 68.1 65 65 A L H <5S+ 0 0 102 -4,-2.5 -3,-0.2 -5,-0.3 -1,-0.2 0.786 136.8 23.0-103.5 -31.8 49.4 81.7 68.0 66 66 A N H >XS+ 0 0 0 -4,-1.7 4,-2.2 1,-0.3 5,-1.6 0.930 85.5 50.1 -57.0 -43.7 49.9 85.7 63.3 68 68 A E H 345S+ 0 0 76 -5,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.552 115.1 44.8 -71.4 -7.2 53.5 86.9 63.5 69 69 A N H <45S+ 0 0 102 -3,-1.5 -1,-0.2 -7,-0.3 -2,-0.2 0.634 123.0 31.0-108.7 -22.1 54.6 83.8 61.6 70 70 A I H <5S+ 0 0 25 -4,-2.1 4,-0.3 -3,-0.2 -3,-0.2 0.818 133.0 17.4-104.3 -44.2 52.0 83.7 58.9 71 71 A V T >X5S+ 0 0 0 -4,-2.2 4,-1.1 -5,-0.4 3,-0.8 0.901 116.5 55.8 -97.9 -54.2 51.0 87.3 58.1 72 72 A L H 3>4 S+ 0 0 58 0, 0.0 3,-1.0 0, 0.0 4,-0.3 0.917 107.6 44.3 -54.0 -43.6 56.6 88.2 57.6 74 74 A L H X> S+ 0 0 55 -3,-0.8 4,-1.1 -4,-0.3 3,-1.1 0.732 101.2 68.5 -72.3 -24.7 55.0 89.0 54.3 75 75 A A H 3< S+ 0 0 0 -4,-1.1 -1,-0.2 -3,-0.4 32,-0.2 0.576 88.3 67.9 -72.4 -8.3 54.0 92.5 55.4 76 76 A K T << S+ 0 0 90 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.719 115.5 22.2 -83.8 -20.8 57.7 93.5 55.5 77 77 A E T <4 S+ 0 0 152 -3,-1.1 2,-0.3 -4,-0.3 -2,-0.2 0.393 128.8 31.1-123.9 -2.2 58.1 93.2 51.7 78 78 A N S < S- 0 0 40 -4,-1.1 -76,-1.5 -76,-0.1 2,-0.6 -0.900 84.0 -95.2-147.2 173.9 54.5 93.7 50.5 79 79 A D E -a 2 0A 48 -2,-0.3 -51,-2.6 -78,-0.3 -50,-1.6 -0.879 48.0-172.6 -97.1 119.7 51.2 95.4 51.3 80 80 A V E -ac 3 29A 0 -78,-2.8 -76,-2.5 -2,-0.6 2,-0.4 -0.893 12.6-156.8-118.7 147.3 49.1 92.9 53.2 81 81 A A E -ac 4 30A 0 -52,-2.0 -50,-3.5 -2,-0.4 2,-0.5 -0.946 4.2-159.2-122.9 142.7 45.5 93.0 54.3 82 82 A F E -ac 5 31A 0 -78,-3.2 -76,-2.3 -2,-0.4 2,-0.3 -0.969 18.6-159.7-121.7 109.8 43.8 91.0 57.1 83 83 A L E +ac 6 32A 0 -52,-2.9 -50,-1.9 -2,-0.5 -76,-0.2 -0.678 13.5 173.9 -94.4 145.3 40.0 90.9 56.7 84 84 A T E -a 7 0A 0 -78,-1.8 -76,-2.8 -2,-0.3 -75,-0.4 -0.961 36.4 -95.3-143.6 160.0 37.4 90.2 59.4 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.345 91.9 -11.0 -70.8 160.7 33.6 90.1 59.6 86 86 A G B S-E 9 0B 1 -77,-3.3 -77,-1.6 -79,-0.1 -78,-0.3 -0.159 129.5 -14.0 49.6-139.1 32.0 93.3 61.0 87 87 A D > - 0 0 0 446,-2.9 3,-1.6 -80,-0.2 25,-0.1 -0.839 66.9-133.4 -95.6 130.7 34.5 95.8 62.4 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.719 101.1 40.3 -55.0 -26.1 37.9 94.2 63.0 89 89 A L T 3 S+ 0 0 9 5,-0.1 2,-0.6 444,-0.1 304,-0.3 0.213 89.7 100.8-112.0 16.0 38.4 95.6 66.6 90 90 A V S < S- 0 0 0 -3,-1.6 -3,-0.1 1,-0.2 3,-0.1 -0.899 103.0 -16.6-106.8 118.3 34.9 95.2 68.0 91 91 A A S S+ 0 0 42 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.857 117.2 97.5 60.4 35.5 34.3 92.2 70.3 92 92 A T S S- 0 0 23 -3,-0.2 -1,-0.3 441,-0.1 3,-0.2 -0.837 78.1-127.9-138.3 173.7 37.5 90.6 69.1 93 93 A T S > S+ 0 0 90 -2,-0.3 3,-1.0 1,-0.1 4,-0.3 0.120 75.5 113.7-112.2 18.9 41.0 90.5 70.5 94 94 A H T >> + 0 0 1 -6,-0.4 3,-1.6 1,-0.2 4,-0.5 0.717 55.0 78.9 -63.4 -23.2 42.5 91.7 67.3 95 95 A A H >> S+ 0 0 18 1,-0.3 3,-1.9 -3,-0.2 4,-0.5 0.903 87.9 58.9 -52.6 -41.5 43.6 95.0 68.7 96 96 A E H X> S+ 0 0 56 -3,-1.0 4,-1.3 1,-0.3 3,-0.9 0.770 91.0 70.2 -59.6 -26.4 46.6 93.2 70.3 97 97 A L H <> S+ 0 0 3 -3,-1.6 4,-1.9 -4,-0.3 -1,-0.3 0.753 88.6 63.4 -65.0 -21.9 47.7 92.1 66.9 98 98 A R H S+ 0 0 0 -4,-1.9 5,-3.3 2,-0.2 3,-0.4 0.899 111.5 47.1 -62.2 -41.0 52.8 94.3 63.9 102 102 A K H ><5S+ 0 0 100 -4,-2.0 3,-3.5 1,-0.2 -2,-0.2 0.970 109.1 51.1 -64.8 -54.9 54.7 97.2 65.7 103 103 A R H 3<5S+ 0 0 172 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.639 109.3 55.0 -58.7 -11.5 57.2 94.9 67.5 104 104 A A T 3<5S- 0 0 27 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.304 119.9-112.8-101.9 5.1 57.7 93.4 64.0 105 105 A G T < 5S+ 0 0 57 -3,-3.5 2,-0.5 1,-0.2 -3,-0.2 0.708 74.6 133.8 71.3 20.6 58.5 96.8 62.5 106 106 A V < - 0 0 2 -5,-3.3 2,-0.2 -6,-0.2 -1,-0.2 -0.901 52.6-134.9-109.0 128.3 55.4 96.8 60.4 107 107 A E - 0 0 129 -2,-0.5 -104,-2.6 -106,-0.3 2,-0.4 -0.569 24.2-158.7 -77.3 140.0 53.1 99.8 60.2 108 108 A S E -b 3 0A 14 -2,-0.2 2,-0.3 -106,-0.2 -104,-0.2 -0.940 10.5-168.2-125.9 147.3 49.4 99.0 60.5 109 109 A Y E -b 4 0A 65 -106,-2.3 -104,-2.9 -2,-0.4 2,-0.5 -0.971 13.8-139.6-130.6 146.6 46.2 100.8 59.5 110 110 A V E -b 5 0A 9 -2,-0.3 2,-0.6 -106,-0.2 -104,-0.2 -0.921 10.1-168.9-114.8 128.9 42.6 100.1 60.4 111 111 A I E -b 6 0A 4 -106,-3.2 -104,-2.2 -2,-0.5 -94,-0.1 -0.962 20.5-144.9-115.0 115.5 39.6 100.4 58.1 112 112 A H - 0 0 8 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.180 16.5-174.9 -75.2 168.0 36.3 100.2 59.8 113 113 A A - 0 0 0 -97,-0.1 268,-0.2 266,-0.1 266,-0.1 -0.948 45.5 -60.2-154.9 163.4 33.1 98.6 58.6 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.240 57.1-157.5 -51.9 136.1 29.5 98.4 59.9 115 115 A S >> - 0 0 0 264,-0.3 4,-2.6 -29,-0.2 3,-1.3 -0.919 27.0-131.3-121.5 145.6 29.4 96.7 63.3 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-1.2 1,-0.3 -1,-0.1 0.829 106.0 71.7 -61.6 -28.2 26.6 94.9 65.2 117 117 A Y H 34 S+ 0 0 1 1,-0.2 -1,-0.3 2,-0.2 -26,-0.0 0.829 114.5 22.4 -57.6 -33.5 27.6 97.0 68.2 118 118 A S H X4 S+ 0 0 0 -3,-1.3 3,-2.1 1,-0.1 -1,-0.2 0.670 109.4 75.3-105.2 -23.8 26.1 100.1 66.4 119 119 A A H >< S+ 0 0 0 -4,-2.6 3,-2.3 1,-0.3 -2,-0.2 0.729 77.4 79.8 -60.7 -19.6 23.7 98.3 64.0 120 120 A V G ><> + 0 0 0 -4,-1.2 3,-2.3 1,-0.3 5,-0.5 0.627 68.1 84.7 -65.5 -8.5 21.5 97.7 67.0 121 121 A G G X 5S+ 0 0 1 -3,-2.1 3,-1.8 1,-0.3 -1,-0.3 0.775 75.0 72.8 -61.9 -21.7 20.3 101.2 66.5 122 122 A I G < 5S+ 0 0 3 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.624 82.2 69.3 -68.9 -10.1 17.9 99.6 64.0 123 123 A T G < 5S- 0 0 0 -3,-2.3 -1,-0.3 2,-0.2 -2,-0.2 0.603 112.0-118.4 -81.2 -10.8 16.0 98.2 67.0 124 124 A G T < 5S+ 0 0 3 -3,-1.8 2,-0.4 1,-0.3 125,-0.2 0.381 72.1 132.2 90.1 -5.8 14.9 101.8 67.8 125 125 A L < - 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0 0 48 54,-0.0 -1,-0.3 -4,-0.0 2,-0.3 -0.962 64.5-115.7-176.2 174.0 27.0 115.3 62.4 304 38 B L - 0 0 15 -2,-0.3 2,-0.7 -3,-0.1 3,-0.1 -0.772 17.2-126.3-123.3 168.4 29.4 116.3 59.6 305 39 B M > - 0 0 13 -2,-0.3 3,-1.5 1,-0.1 -28,-0.1 -0.848 29.4-177.2-114.9 87.1 31.8 114.4 57.3 306 40 B A T 3 S+ 0 0 39 -2,-0.7 -28,-0.1 -30,-0.3 -1,-0.1 0.671 73.1 61.0 -61.9 -21.1 34.9 116.4 58.0 307 41 B G T 3 S+ 0 0 19 -30,-2.3 -1,-0.3 -31,-0.1 -28,-0.3 0.341 111.2 23.0 -92.0 8.8 37.1 114.6 55.5 308 42 B T S < S- 0 0 16 -3,-1.5 2,-0.3 -31,-0.3 -3,-0.1 -0.841 70.6-117.2-153.0-171.6 35.1 115.4 52.4 309 43 B T > - 0 0 74 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.888 32.1-109.0-134.2 164.6 32.6 117.9 50.8 310 44 B L H > S+ 0 0 65 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.875 120.8 57.0 -60.6 -35.6 29.1 117.7 49.5 311 45 B G H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.891 106.4 46.5 -63.1 -41.6 30.6 118.1 46.0 312 46 B R H > S+ 0 0 153 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.860 112.5 50.3 -70.5 -34.8 32.9 115.0 46.5 313 47 B I H X S+ 0 0 5 -4,-2.0 4,-2.4 2,-0.2 5,-0.3 0.944 111.3 48.8 -67.6 -46.0 30.0 112.9 47.8 314 48 B Q H X>S+ 0 0 44 -4,-2.7 4,-2.6 1,-0.2 5,-1.1 0.922 109.9 51.7 -58.7 -45.7 27.8 113.9 44.8 315 49 B K H <5S+ 0 0 181 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.862 110.5 48.8 -60.7 -37.3 30.6 113.1 42.3 316 50 B L H <5S+ 0 0 45 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.938 117.4 39.7 -68.1 -46.7 31.1 109.7 43.8 317 51 B I H <5S- 0 0 5 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.767 99.2-138.0 -74.0 -25.5 27.3 108.8 43.8 318 52 B G T <5 + 0 0 65 -4,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.745 66.7 110.9 72.3 22.9 26.9 110.5 40.4 319 53 B K S - 0 0 56 -2,-0.4 4,-2.1 -26,-0.1 5,-0.2 -0.382 35.4 -99.5 -87.6 171.3 18.0 121.0 57.5 326 60 B R H > S+ 0 0 105 1,-0.2 4,-3.1 2,-0.2 5,-0.4 0.916 127.1 48.4 -57.7 -43.3 17.0 119.8 60.9 327 61 B E H >>S+ 0 0 119 1,-0.2 4,-2.6 2,-0.2 5,-1.4 0.916 105.4 57.6 -63.4 -44.0 13.6 121.5 60.4 328 62 B D H >5S+ 0 0 36 3,-0.2 4,-0.9 2,-0.2 7,-0.2 0.936 119.0 32.2 -50.0 -49.7 13.2 120.1 56.9 329 63 B V H X5S+ 0 0 1 -4,-2.1 4,-1.7 3,-0.2 5,-0.2 0.981 123.3 41.8 -73.3 -61.7 13.4 116.6 58.5 330 64 B E H <5S+ 0 0 78 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.848 131.2 24.8 -59.1 -36.5 11.9 117.0 61.9 331 65 B L H <5S+ 0 0 102 -4,-2.6 -3,-0.2 -5,-0.4 -1,-0.2 0.847 137.3 21.2 -97.4 -38.9 9.0 119.2 60.8 332 66 B N H >XS+ 0 0 0 -4,-1.7 4,-1.9 1,-0.3 5,-1.6 0.896 82.2 52.2 -53.2 -43.4 10.0 114.9 56.4 334 68 B E H 345S+ 0 0 84 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.605 114.5 42.4 -70.7 -11.6 6.7 113.6 55.2 335 69 B N H <45S+ 0 0 106 -3,-1.7 -1,-0.2 -7,-0.2 -2,-0.2 0.662 123.9 33.4-104.3 -24.4 6.2 116.5 52.8 336 70 B I H <5S+ 0 0 26 -4,-2.1 4,-0.4 -8,-0.2 -3,-0.2 0.884 131.7 17.6 -97.1 -52.5 9.8 116.6 51.4 337 71 B V T >X5S+ 0 0 0 -4,-1.9 4,-1.4 -5,-0.3 3,-0.5 0.936 118.4 53.5 -89.6 -53.2 11.1 113.1 51.3 338 72 B L H 3>> S+ 0 0 69 0, 0.0 3,-0.6 0, 0.0 4,-0.6 0.938 110.6 38.7 -50.3 -47.8 6.1 112.1 48.6 340 74 B L H X> S+ 0 0 55 -3,-0.5 4,-1.1 -4,-0.4 3,-0.5 0.806 109.5 61.1 -71.5 -30.8 8.8 111.0 46.1 341 75 B A H 3< S+ 0 0 0 -4,-1.4 -1,-0.2 1,-0.2 32,-0.2 0.703 92.8 69.7 -69.1 -19.0 9.5 107.8 48.0 342 76 B K H << S+ 0 0 84 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.2 0.891 118.0 15.6 -65.9 -41.6 5.9 106.8 47.3 343 77 B E H << S+ 0 0 159 -4,-0.6 2,-0.3 -3,-0.5 -2,-0.2 0.318 128.8 44.0-115.8 6.1 6.4 106.3 43.5 344 78 B N S < S- 0 0 45 -4,-1.1 -76,-1.4 -5,-0.1 2,-0.6 -0.861 85.4 -97.8-141.7 174.0 10.2 106.2 43.3 345 79 B D E -n 268 0H 29 -2,-0.3 -51,-2.6 -78,-0.2 -50,-1.5 -0.890 48.4-173.1 -96.3 120.7 13.3 104.7 45.0 346 80 B V E -np 269 295H 0 -78,-3.0 -76,-3.0 -2,-0.6 2,-0.4 -0.940 14.4-152.5-122.4 142.3 14.6 107.4 47.3 347 81 B A E -np 270 296H 0 -52,-2.4 -50,-3.2 -2,-0.4 2,-0.5 -0.880 2.7-164.2-112.6 142.6 17.8 107.5 49.4 348 82 B F E -np 271 297H 0 -78,-3.1 -76,-2.4 -2,-0.4 2,-0.3 -0.933 16.2-156.3-127.0 103.7 18.3 109.5 52.6 349 83 B L E +np 272 298H 0 -52,-2.7 -50,-2.0 -2,-0.5 -76,-0.2 -0.619 14.5 176.6 -84.2 139.1 22.0 109.8 53.5 350 84 B T E -n 273 0H 0 -78,-2.1 -76,-2.9 -2,-0.3 -75,-0.4 -0.986 35.4-102.9-138.9 146.8 23.2 110.4 57.0 351 85 B P S S- 0 0 9 0, 0.0 -75,-0.2 0, 0.0 2,-0.1 -0.371 89.3 -5.2 -66.9 152.5 26.8 110.7 58.5 352 86 B G B S-R 275 0I 14 -77,-2.7 -77,-1.9 -79,-0.1 29,-0.2 -0.415 122.8 -15.8 70.5-136.8 27.9 107.5 60.3 353 87 B D S > S- 0 0 4 -80,-0.2 3,-1.6 -2,-0.1 4,-0.5 -0.918 76.4-110.3-108.9 127.4 25.5 104.7 60.8 354 88 B P T 3 S+ 0 0 0 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.236 99.1 20.0 -57.4 143.8 21.7 105.3 60.3 355 89 B L T 3 S+ 0 0 6 2,-0.1 -228,-0.3 -233,-0.1 6,-0.1 0.471 91.4 101.5 75.5 4.6 19.6 105.3 63.5 356 90 B V < + 0 0 24 -3,-1.6 -229,-0.5 -230,-0.1 -228,-0.3 0.895 68.4 76.8 -79.6 -42.2 22.5 105.8 65.9 357 91 B A S >> S- 0 0 27 -4,-0.5 3,-1.3 1,-0.2 4,-0.5 -0.507 95.6-128.9 -63.0 127.5 21.4 109.5 66.1 358 92 B T T 34 S+ 0 0 64 1,-0.2 4,-0.4 -2,-0.2 3,-0.3 0.745 99.9 55.4 -55.7 -29.2 18.4 109.1 68.4 359 93 B T T 3> S+ 0 0 43 1,-0.2 4,-0.5 2,-0.1 3,-0.3 0.686 89.3 74.8 -81.3 -17.6 15.9 111.0 66.1 360 94 B H H X> S+ 0 0 2 -3,-1.3 3,-1.5 1,-0.2 4,-0.5 0.884 82.9 67.3 -60.7 -43.0 16.4 108.9 63.0 361 95 B A H >X S+ 0 0 9 -4,-0.5 3,-2.0 -3,-0.3 4,-0.6 0.874 93.8 55.5 -47.5 -50.6 14.4 105.9 64.2 362 96 B E H >> S+ 0 0 43 -4,-0.4 4,-1.7 -3,-0.3 3,-1.1 0.773 93.2 72.3 -58.6 -24.3 11.0 107.7 64.3 363 97 B L H S+ 0 0 0 -4,-1.9 5,-3.0 2,-0.2 4,-0.3 0.935 110.2 49.6 -59.6 -47.0 7.5 106.1 56.3 368 102 B K H ><5S+ 0 0 98 -4,-1.9 3,-1.8 1,-0.2 -2,-0.2 0.940 109.5 52.1 -56.5 -48.1 5.3 103.3 57.5 369 103 B R H 3<5S+ 0 0 169 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.860 108.9 50.1 -56.5 -39.5 2.4 105.8 58.1 370 104 B A T 3<5S- 0 0 40 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.377 119.6-109.6 -82.6 4.3 2.8 107.1 54.5 371 105 B G T < 5S+ 0 0 34 -3,-1.8 2,-0.4 -4,-0.3 -3,-0.2 0.818 74.0 138.0 72.0 30.6 2.7 103.6 53.1 372 106 B V < - 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