==== 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 29-MAR-07 2PCA . COMPND 2 MOLECULE: PROBABLE DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR M.SUGAHARA,M.TAKETA,Y.MORIKAWA,Y.MATSUURA,N.KUNISHIMA,RIKEN . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21755.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 10.2 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 . 2 0.4 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 . 38 7.2 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 . 126 23.7 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 8 1 0 0 4 4 1 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 3 2 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 0 152 0, 0.0 106,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 7.4 55.8 97.5 56.1 2 2 A V E -a 107 0A 11 104,-0.1 78,-3.2 75,-0.1 2,-0.5 -0.763 360.0-124.6-129.0 169.3 52.8 97.9 58.4 3 3 A L E -ab 108 80A 0 104,-2.5 106,-2.3 -2,-0.2 2,-0.5 -0.972 20.9-159.2-117.9 129.3 49.9 95.9 60.1 4 4 A Y E -ab 109 81A 33 76,-3.3 78,-3.3 -2,-0.5 2,-0.7 -0.916 8.4-155.4-109.8 127.9 46.3 96.9 59.6 5 5 A F E -ab 110 82A 0 104,-3.1 106,-3.2 -2,-0.5 2,-0.5 -0.908 26.1-175.2 -97.1 113.7 43.5 95.8 62.0 6 6 A I E -ab 111 83A 0 76,-2.3 78,-1.7 -2,-0.7 2,-0.2 -0.943 18.7-142.2-121.4 120.7 40.4 96.0 59.8 7 7 A G E - b 0 84A 0 104,-2.4 10,-0.5 -2,-0.5 80,-0.2 -0.529 2.1-158.2 -77.2 143.4 36.9 95.5 60.9 8 8 A L - 0 0 2 76,-3.1 7,-0.3 78,-0.3 2,-0.2 0.566 41.0-125.3 -95.0 -17.3 34.5 93.6 58.5 9 9 A G B -E 86 0B 0 77,-1.4 77,-3.7 75,-0.4 -1,-0.3 -0.527 33.0 -53.0 103.8-168.0 31.3 95.0 60.0 10 10 A L S S- 0 0 1 75,-0.2 30,-0.3 -2,-0.2 -1,-0.2 0.917 111.0 -4.3 -81.9 -48.3 28.1 93.5 61.4 11 11 A Y S S+ 0 0 48 1,-0.3 30,-1.8 199,-0.2 31,-0.4 0.798 114.1 7.1-121.4 -59.5 26.5 91.1 59.0 12 12 A D S > S- 0 0 21 29,-0.2 3,-2.0 198,-0.2 -1,-0.3 -0.715 80.5 -84.0-128.7-177.0 28.1 90.7 55.5 13 13 A E G > S+ 0 0 24 1,-0.3 3,-1.0 -2,-0.2 271,-0.2 0.738 118.7 64.6 -62.5 -21.7 31.1 91.6 53.5 14 14 A R G 3 S+ 0 0 65 1,-0.2 271,-2.8 270,-0.1 270,-0.3 0.484 81.8 79.3 -81.6 -0.5 29.6 94.9 52.5 15 15 A D G < S+ 0 0 1 -3,-2.0 -1,-0.2 -7,-0.3 -2,-0.1 0.463 70.8 103.0 -83.7 -0.8 29.6 96.1 56.1 16 16 A I S < S- 0 0 1 -3,-1.0 268,-2.4 97,-0.1 269,-0.3 -0.481 81.8-108.5 -76.0 152.2 33.3 96.9 55.7 17 17 A T B > -F 283 0C 1 -10,-0.5 4,-2.4 95,-0.3 266,-0.3 -0.483 20.6-117.2 -80.8 156.8 34.1 100.6 55.3 18 18 A V H > S+ 0 0 9 264,-2.5 4,-2.8 262,-0.4 5,-0.3 0.914 118.9 54.3 -56.6 -42.7 35.3 101.9 51.9 19 19 A K H > S+ 0 0 2 261,-2.6 4,-1.9 263,-0.3 -1,-0.2 0.931 108.4 48.0 -56.6 -48.6 38.6 102.9 53.6 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.4 92,-0.2 -1,-0.2 0.884 112.3 49.2 -61.9 -40.0 39.0 99.3 54.9 21 21 A L H X S+ 0 0 17 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.951 110.5 48.3 -65.5 -50.2 38.3 97.8 51.5 22 22 A E H X S+ 0 0 91 -4,-2.8 4,-0.6 1,-0.2 -1,-0.2 0.858 116.5 44.1 -60.5 -35.5 40.7 100.0 49.5 23 23 A I H >< S+ 0 0 19 -4,-1.9 3,-0.7 -5,-0.3 4,-0.2 0.893 112.2 51.5 -76.5 -39.7 43.5 99.3 52.0 24 24 A A H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.868 103.2 60.6 -63.5 -36.9 42.8 95.6 52.2 25 25 A K H 3< S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.775 109.3 42.4 -61.3 -28.1 42.9 95.4 48.4 26 26 A K T << S+ 0 0 160 -3,-0.7 -1,-0.2 -4,-0.6 2,-0.2 0.278 86.4 112.2-105.3 10.0 46.5 96.6 48.4 27 27 A C < - 0 0 0 -3,-1.3 53,-0.2 -4,-0.2 3,-0.1 -0.604 63.3-139.5 -82.8 144.9 47.9 94.6 51.4 28 28 A D S S+ 0 0 86 51,-1.7 2,-0.4 -2,-0.2 52,-0.2 0.895 87.4 22.0 -70.1 -39.9 50.5 91.9 50.5 29 29 A Y E -c 80 0A 109 50,-1.6 52,-2.1 24,-0.1 2,-0.5 -0.989 68.5-159.8-132.1 139.9 49.0 89.4 53.0 30 30 A V E +c 81 0A 8 24,-0.5 26,-2.2 -2,-0.4 2,-0.3 -0.972 11.5 175.6-125.4 123.1 45.6 89.1 54.6 31 31 A F E +cd 82 56A 9 50,-3.3 52,-2.9 -2,-0.5 2,-0.3 -0.809 5.3 174.5-117.3 162.0 44.7 87.3 57.7 32 32 A A E -cd 83 57A 0 24,-1.7 26,-3.2 -2,-0.3 2,-0.3 -0.978 18.9-147.9-160.2 162.8 41.3 87.1 59.6 33 33 A E - 0 0 0 50,-1.6 26,-0.1 -2,-0.3 24,-0.0 -0.983 6.9-174.5-137.0 145.7 39.6 85.4 62.5 34 34 A F + 0 0 54 24,-0.5 5,-0.1 -2,-0.3 50,-0.1 -0.219 64.8 88.3-133.6 41.6 35.9 84.4 62.8 35 35 A Y S S+ 0 0 16 23,-0.1 135,-0.4 3,-0.1 136,-0.1 0.585 75.5 64.8-112.6 -16.7 35.7 83.2 66.3 36 36 A T S S- 0 0 12 1,-0.1 2,-0.3 133,-0.1 -2,-0.1 0.654 118.9 -9.0 -81.4 -14.9 35.0 86.5 68.1 37 37 A S - 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.975 69.6-104.7-167.7 173.1 31.6 86.9 66.4 38 38 A L - 0 0 34 -2,-0.3 2,-1.0 -28,-0.1 3,-0.1 -0.955 12.8-162.0-118.0 123.0 29.3 85.5 63.7 39 39 A M > - 0 0 13 -2,-0.5 3,-1.0 1,-0.1 -28,-0.2 -0.839 15.1-176.2-100.3 94.4 28.7 87.3 60.4 40 40 A A T 3 S+ 0 0 38 -2,-1.0 -1,-0.1 -30,-0.3 -28,-0.1 0.601 70.7 55.6 -70.0 -13.6 25.5 85.5 59.4 41 41 A G T 3 S+ 0 0 18 -30,-1.8 2,-0.3 -31,-0.1 -1,-0.2 0.290 104.5 42.8-106.9 13.2 25.1 87.1 55.9 42 42 A T < - 0 0 20 -3,-1.0 2,-0.3 -31,-0.4 -3,-0.1 -0.910 60.3-138.9-147.7 174.3 28.4 86.3 54.2 43 43 A T > - 0 0 78 -2,-0.3 4,-1.6 1,-0.1 5,-0.2 -0.840 35.1-106.1-130.7 167.3 31.1 83.6 53.6 44 44 A L H > S+ 0 0 63 -2,-0.3 4,-3.0 1,-0.2 3,-0.4 0.949 119.6 54.4 -59.4 -47.6 34.9 83.7 53.5 45 45 A G H > S+ 0 0 38 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.894 105.2 51.1 -53.1 -46.6 34.7 83.4 49.7 46 46 A R H > S+ 0 0 134 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.861 112.9 47.0 -61.8 -34.9 32.5 86.4 49.2 47 47 A I H X S+ 0 0 3 -4,-1.6 4,-2.6 -3,-0.4 5,-0.3 0.930 113.1 48.1 -71.1 -46.5 34.9 88.4 51.4 48 48 A Q H X>S+ 0 0 53 -4,-3.0 4,-2.3 1,-0.2 5,-1.2 0.888 110.9 51.9 -60.2 -40.6 37.9 87.1 49.5 49 49 A K H <5S+ 0 0 184 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.918 110.7 47.8 -62.7 -44.4 36.2 87.9 46.2 50 50 A L H <5S+ 0 0 52 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.938 119.9 36.7 -62.1 -49.5 35.4 91.5 47.3 51 51 A I H <5S- 0 0 5 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.734 102.7-133.4 -76.8 -23.6 39.0 92.2 48.5 52 52 A G T <5 + 0 0 58 -4,-2.3 2,-0.3 -5,-0.3 -3,-0.2 0.787 67.7 103.5 75.2 28.6 40.5 90.1 45.7 53 53 A K S - 0 0 41 -2,-0.3 4,-2.2 -26,-0.1 5,-0.2 -0.387 35.2 -99.3 -87.6 170.5 42.0 80.1 65.2 60 60 A R H > S+ 0 0 101 1,-0.2 4,-2.6 2,-0.2 5,-0.4 0.892 127.2 50.0 -57.4 -38.6 41.8 81.5 68.7 61 61 A E H >>S+ 0 0 122 2,-0.2 4,-2.1 1,-0.2 5,-1.1 0.925 105.7 54.6 -66.6 -44.3 45.0 79.6 69.5 62 62 A D H >5S+ 0 0 37 3,-0.2 4,-0.9 2,-0.2 7,-0.2 0.925 118.8 36.0 -53.7 -45.7 46.8 80.9 66.4 63 63 A V H X5S+ 0 0 2 -4,-2.2 4,-1.8 3,-0.2 5,-0.2 0.987 120.0 41.3 -72.2 -65.1 46.0 84.5 67.5 64 64 A E H <5S+ 0 0 69 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.811 132.6 22.9 -58.4 -33.5 46.3 84.5 71.3 65 65 A L H <5S+ 0 0 112 -4,-2.1 -1,-0.2 -5,-0.4 -3,-0.2 0.765 136.2 25.7-104.9 -30.5 49.4 82.3 71.4 66 66 A N H >XS+ 0 0 0 -4,-1.8 4,-2.1 1,-0.3 5,-1.5 0.921 85.1 49.6 -53.7 -45.8 50.1 86.1 66.6 68 68 A E H 345S+ 0 0 78 -5,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.554 114.5 45.8 -71.2 -7.4 53.7 87.2 66.8 69 69 A N H <45S+ 0 0 102 -3,-1.7 -1,-0.2 -7,-0.2 -2,-0.2 0.669 123.8 29.2-105.6 -25.5 54.9 84.0 65.1 70 70 A I H <5S+ 0 0 29 -4,-2.1 4,-0.3 -8,-0.2 -3,-0.2 0.846 132.2 20.0-102.0 -47.6 52.4 83.9 62.3 71 71 A V T >X5S+ 0 0 0 -4,-2.1 3,-1.2 -5,-0.4 4,-1.2 0.933 115.9 54.6 -91.5 -56.5 51.3 87.5 61.4 72 72 A L H 3>4 S+ 0 0 75 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.878 107.1 45.0 -53.6 -36.0 56.9 88.3 61.0 74 74 A L H X> S+ 0 0 48 -3,-1.2 3,-1.3 -4,-0.3 4,-0.8 0.809 104.3 61.7 -76.7 -30.9 55.3 89.2 57.6 75 75 A A H 3< S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.3 32,-0.2 0.576 89.8 71.9 -72.3 -9.4 54.4 92.8 58.6 76 76 A K T << S+ 0 0 110 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.665 118.8 14.8 -80.2 -15.9 58.1 93.5 59.1 77 77 A E T <4 S+ 0 0 165 -3,-1.3 2,-0.3 -4,-0.2 -2,-0.2 0.251 129.0 43.0-138.8 7.6 58.7 93.5 55.4 78 78 A N S < S- 0 0 43 -4,-0.8 2,-0.7 -76,-0.0 -1,-0.1 -0.932 83.5 -98.8-148.7 169.4 55.1 93.7 54.0 79 79 A D - 0 0 44 -2,-0.3 -51,-1.7 -78,-0.2 -50,-1.6 -0.866 49.0-175.4 -94.8 115.6 51.8 95.4 54.4 80 80 A V E -bc 3 29A 0 -78,-3.2 -76,-3.3 -2,-0.7 2,-0.4 -0.899 14.4-158.3-118.5 145.9 49.6 93.0 56.3 81 81 A A E -bc 4 30A 0 -52,-2.1 -50,-3.3 -2,-0.4 2,-0.5 -0.950 5.0-164.5-122.9 141.9 46.0 93.1 57.3 82 82 A F E -bc 5 31A 0 -78,-3.3 -76,-2.3 -2,-0.4 2,-0.3 -0.974 19.8-164.7-124.3 110.8 44.2 91.3 60.1 83 83 A M E +bc 6 32A 0 -52,-2.9 -50,-1.6 -2,-0.5 -76,-0.2 -0.755 10.8 174.7-104.1 148.0 40.5 91.4 59.7 84 84 A T E -b 7 0A 0 -78,-1.7 -76,-3.1 -2,-0.3 -75,-0.4 -0.936 38.0 -85.8-144.1 163.3 37.7 90.6 62.2 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.360 95.4 -14.1 -68.2 153.4 33.9 90.7 62.5 86 86 A G B S-E 9 0B 2 -77,-3.7 -77,-1.4 -79,-0.1 -78,-0.3 -0.234 129.4 -14.2 55.0-138.7 32.4 94.1 63.6 87 87 A D > - 0 0 0 446,-2.6 3,-1.3 -80,-0.2 25,-0.1 -0.852 68.3-133.1 -95.9 132.0 35.1 96.5 65.0 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.725 100.6 43.5 -58.1 -24.7 38.4 94.7 65.8 89 89 A L T 3 S+ 0 0 9 5,-0.1 2,-0.7 444,-0.1 3,-0.4 0.382 88.1 103.6-104.9 5.0 38.8 96.2 69.3 90 90 A V S < S- 0 0 0 -3,-1.3 -3,-0.1 443,-0.2 26,-0.1 -0.791 101.2 -18.9 -96.3 114.7 35.3 95.9 70.6 91 91 A A S S+ 0 0 43 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.887 117.4 95.7 61.0 38.7 34.6 93.1 73.1 92 92 A T S S- 0 0 25 -3,-0.4 -1,-0.3 441,-0.1 3,-0.2 -0.823 81.3-123.2-140.4 176.5 37.7 91.2 72.0 93 93 A T S > S+ 0 0 90 -2,-0.3 3,-1.0 1,-0.1 4,-0.4 0.090 77.8 114.3-111.5 19.5 41.2 91.2 73.5 94 94 A H T > + 0 0 1 -6,-0.4 3,-1.3 1,-0.2 4,-0.5 0.719 57.4 73.5 -63.1 -25.2 42.7 92.3 70.2 95 95 A A T >> S+ 0 0 16 1,-0.3 3,-1.9 -3,-0.2 4,-0.6 0.888 89.8 60.6 -57.4 -37.8 43.9 95.7 71.5 96 96 A E H X> S+ 0 0 50 -3,-1.0 4,-1.4 1,-0.3 3,-0.9 0.787 91.2 69.3 -60.4 -26.2 46.7 93.9 73.3 97 97 A L H <> S+ 0 0 3 -3,-1.3 4,-2.1 -4,-0.4 -1,-0.3 0.763 89.2 62.0 -64.9 -23.8 47.8 92.7 69.9 98 98 A R H <> S+ 0 0 24 -3,-1.9 4,-2.1 -4,-0.5 -1,-0.3 0.812 101.2 53.4 -70.2 -29.0 48.9 96.2 69.1 99 99 A I H S+ 0 0 0 -4,-2.1 5,-3.0 1,-0.2 3,-0.4 0.933 108.9 49.3 -60.3 -46.5 53.1 94.6 67.2 102 102 A K H ><5S+ 0 0 100 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.909 108.4 52.5 -60.2 -44.0 55.0 97.5 68.9 103 103 A R H 3<5S+ 0 0 163 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.778 107.9 52.0 -65.3 -24.5 57.4 95.2 70.6 104 104 A A T 3<5S- 0 0 45 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.336 121.4-110.3 -91.0 6.4 58.2 93.5 67.3 105 105 A G T < 5S+ 0 0 44 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.828 73.5 139.0 69.7 31.9 58.9 96.9 65.8 106 106 A V < - 0 0 7 -5,-3.0 2,-0.2 -6,-0.2 -1,-0.2 -0.938 48.3-137.6-113.6 126.4 55.8 96.8 63.7 107 107 A E E -a 2 0A 122 -106,-0.6 -104,-2.5 -2,-0.5 2,-0.3 -0.590 24.3-163.8 -78.8 141.8 53.6 99.9 63.2 108 108 A S E -a 3 0A 18 -2,-0.2 2,-0.3 -106,-0.2 -104,-0.2 -0.955 10.7-166.3-130.8 149.6 49.9 99.2 63.3 109 109 A Y E -a 4 0A 53 -106,-2.3 -104,-3.1 -2,-0.3 2,-0.5 -0.965 14.2-137.9-131.7 149.6 46.8 101.1 62.2 110 110 A V E -a 5 0A 8 -2,-0.3 2,-0.6 -106,-0.2 -104,-0.2 -0.929 10.2-168.9-115.4 127.6 43.1 100.5 63.0 111 111 A I E -a 6 0A 4 -106,-3.2 -104,-2.4 -2,-0.5 -94,-0.1 -0.959 22.0-144.9-113.4 112.7 40.3 100.8 60.5 112 112 A H - 0 0 8 -2,-0.6 -95,-0.3 -106,-0.2 -92,-0.2 -0.194 17.1-174.9 -73.6 167.0 36.9 100.7 62.3 113 113 A A - 0 0 0 266,-0.1 268,-0.3 -97,-0.1 -97,-0.1 -0.937 45.4 -62.2-153.1 162.9 33.7 99.1 61.0 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.282 56.9-158.8 -56.3 138.0 30.1 99.1 62.4 115 115 A S >> - 0 0 0 264,-0.3 4,-2.1 -29,-0.2 3,-0.9 -0.882 29.6-124.6-120.9 151.2 29.9 97.4 65.8 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-0.9 1,-0.2 -1,-0.1 0.828 108.4 70.1 -61.0 -28.7 27.1 95.7 67.7 117 117 A Y H 34 S+ 0 0 11 1,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.874 111.2 27.8 -58.8 -38.9 28.0 98.1 70.5 118 118 A S H X4 S+ 0 0 0 -3,-0.9 3,-1.9 1,-0.2 -1,-0.2 0.718 107.3 74.2 -94.4 -22.4 26.7 101.2 68.6 119 119 A A H >< S+ 0 0 0 -4,-2.1 3,-2.2 1,-0.3 -2,-0.2 0.689 73.2 85.6 -63.2 -16.0 24.1 99.2 66.5 120 120 A V G ><> + 0 0 1 -4,-0.9 3,-2.3 1,-0.3 5,-0.6 0.720 69.4 81.5 -58.1 -18.2 22.0 99.0 69.7 121 121 A G G X 5S+ 0 0 1 -3,-1.9 3,-1.9 1,-0.3 -1,-0.3 0.814 76.9 68.5 -57.4 -28.9 20.7 102.4 68.6 122 122 A I G < 5S+ 0 0 5 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.609 86.2 69.3 -68.3 -8.9 18.3 100.6 66.3 123 123 A T G < 5S- 0 0 0 -3,-2.3 -1,-0.3 2,-0.2 -2,-0.2 0.584 110.5-119.0 -83.1 -11.1 16.4 99.3 69.3 124 124 A G T < 5S+ 0 0 3 -3,-1.9 2,-0.4 1,-0.3 125,-0.2 0.361 73.0 130.5 90.0 -7.9 15.2 102.9 70.1 125 125 A L S - 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0 0 7 76,-3.0 7,-0.2 1,-0.3 2,-0.2 0.540 38.5-132.8 -92.2 -13.7 28.7 108.3 57.1 275 9 B G B -R 352 0I 1 77,-1.8 77,-2.9 75,-0.4 -1,-0.3 -0.560 33.9 -50.2 95.5-158.3 31.2 106.9 59.6 276 10 B L S S- 0 0 29 -2,-0.2 30,-0.3 75,-0.2 -1,-0.2 0.942 106.5 -8.6 -90.6 -54.8 33.9 108.6 61.7 277 11 B Y S S+ 0 0 40 1,-0.2 30,-2.0 28,-0.1 31,-0.3 0.819 108.8 10.6-121.0 -60.2 36.2 111.0 59.9 278 12 B D S > S- 0 0 20 29,-0.2 3,-1.7 28,-0.1 -1,-0.2 -0.552 83.1 -79.4-123.7-171.5 36.2 111.3 56.1 279 13 B E G > S+ 0 0 48 1,-0.3 3,-0.6 28,-0.2 -261,-0.1 0.670 121.2 60.7 -66.5 -17.2 34.2 110.2 53.0 280 14 B R G 3 S+ 0 0 61 1,-0.2 -261,-2.6 -262,-0.1 -262,-0.4 0.423 82.9 82.9 -90.0 3.1 35.7 106.7 53.0 281 15 B D G < + 0 0 7 -3,-1.7 -1,-0.2 -7,-0.2 -5,-0.2 0.488 68.5 95.9 -85.0 -2.0 34.3 106.0 56.4 282 16 B I S < S- 0 0 1 -3,-0.6 -264,-2.5 -7,-0.1 -263,-0.3 -0.467 83.9-108.6 -79.0 157.9 30.9 105.1 54.9 283 17 B T B > -F 17 0C 0 -10,-0.5 4,-2.6 -266,-0.3 -266,-0.3 -0.491 18.9-114.3 -88.5 163.4 30.4 101.3 54.3 284 18 B V H > S+ 0 0 9 -268,-2.4 4,-2.6 -270,-0.3 5,-0.2 0.913 120.6 51.1 -59.0 -41.5 30.4 99.6 51.0 285 19 B K H > S+ 0 0 3 -271,-2.8 4,-2.1 -269,-0.3 -1,-0.2 0.930 110.7 47.3 -61.2 -47.1 26.7 98.8 51.6 286 20 B G H > S+ 0 0 0 -272,-0.3 4,-2.3 92,-0.2 -1,-0.2 0.878 113.1 48.8 -63.5 -38.6 25.9 102.4 52.5 287 21 B L H X S+ 0 0 20 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.935 111.8 47.3 -67.9 -47.0 27.7 103.7 49.4 288 22 B E H X S+ 0 0 84 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.880 114.8 47.1 -63.9 -36.4 26.0 101.3 47.0 289 23 B I H >X S+ 0 0 17 -4,-2.1 3,-0.7 -5,-0.2 4,-0.6 0.916 110.5 51.5 -71.5 -41.7 22.6 102.0 48.5 290 24 B A H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.2 -2,-0.2 0.908 105.1 57.2 -60.3 -42.6 23.1 105.8 48.4 291 25 B K H 3< S+ 0 0 108 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.756 107.5 48.4 -60.3 -26.2 24.1 105.7 44.8 292 26 B K H << S+ 0 0 168 -4,-0.8 -1,-0.3 -3,-0.7 2,-0.2 0.531 89.5 104.2 -92.4 -7.4 20.8 104.0 43.9 293 27 B C << - 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0 0 47 -4,-0.1 -1,-0.4 49,-0.0 2,-0.3 -0.961 63.6-121.7-170.9 166.1 28.5 116.3 64.2 304 38 B L - 0 0 14 -2,-0.3 2,-1.5 -3,-0.1 3,-0.1 -0.925 21.9-123.2-122.8 148.1 30.8 117.2 61.4 305 39 B M > - 0 0 11 -2,-0.3 3,-1.9 1,-0.2 -28,-0.1 -0.689 33.3-175.4 -89.2 84.4 32.9 115.0 59.2 306 40 B A T 3 S+ 0 0 43 -2,-1.5 -1,-0.2 -30,-0.3 -28,-0.1 0.674 73.9 57.4 -56.4 -24.0 36.2 116.9 60.0 307 41 B G T 3 S+ 0 0 19 -30,-2.0 -1,-0.3 -31,-0.1 -28,-0.2 0.324 114.1 25.1 -93.8 10.5 38.3 114.9 57.6 308 42 B T S < S- 0 0 16 -3,-1.9 2,-0.3 -31,-0.3 3,-0.1 -0.814 71.5-118.1-151.7-169.8 36.3 115.7 54.5 309 43 B T > - 0 0 71 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.915 31.8-108.7-136.8 164.2 33.9 118.1 52.8 310 44 B L H > S+ 0 0 66 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.923 120.3 56.3 -58.6 -40.6 30.4 118.1 51.5 311 45 B G H > S+ 0 0 44 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 106.4 46.9 -58.9 -43.3 31.9 118.3 48.0 312 46 B R H > S+ 0 0 150 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.884 113.4 48.7 -68.1 -37.6 34.1 115.2 48.5 313 47 B I H X S+ 0 0 6 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.940 111.8 50.0 -65.7 -46.3 31.2 113.2 49.9 314 48 B Q H X>S+ 0 0 62 -4,-3.0 4,-2.1 1,-0.2 5,-1.2 0.901 110.2 49.7 -58.0 -44.1 29.0 114.3 47.0 315 49 B K H <5S+ 0 0 174 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.901 110.7 50.4 -63.2 -41.4 31.6 113.3 44.5 316 50 B L H <5S+ 0 0 46 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.924 117.3 38.4 -63.7 -45.5 32.0 109.9 46.1 317 51 B I H <5S- 0 0 4 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.744 100.1-136.7 -78.3 -22.9 28.3 109.1 46.1 318 52 B G T <5 + 0 0 60 -4,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.836 68.8 102.2 69.8 32.6 27.7 110.8 42.7 319 53 B K S - 0 0 56 -2,-0.4 4,-1.9 -26,-0.1 5,-0.2 -0.284 36.7 -97.0 -84.7 175.7 19.3 121.9 59.5 326 60 B R H > S+ 0 0 117 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.890 127.1 47.8 -61.0 -40.0 18.3 120.8 63.0 327 61 B E H >>S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 5,-1.4 0.901 105.4 57.5 -68.9 -41.0 14.9 122.4 62.5 328 62 B D H 45S+ 0 0 39 3,-0.2 4,-0.4 2,-0.2 7,-0.2 0.910 118.1 34.9 -53.2 -44.1 14.4 120.8 59.1 329 63 B V H X5S+ 0 0 1 -4,-1.9 4,-1.6 3,-0.2 -2,-0.2 0.983 122.8 39.3 -74.9 -63.4 14.8 117.4 60.7 330 64 B E H <5S+ 0 0 73 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.854 131.6 24.9 -60.4 -39.4 13.2 117.8 64.2 331 65 B L T <5S+ 0 0 102 -4,-2.3 -3,-0.2 -5,-0.3 3,-0.2 0.872 135.6 23.0 -95.4 -39.4 10.3 119.9 63.1 332 66 B N T >>S+ 0 0 1 -4,-1.6 4,-1.9 1,-0.3 5,-1.7 0.887 83.1 52.7 -48.7 -43.3 11.2 115.6 58.6 334 68 B E H 345S+ 0 0 81 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.623 113.4 42.2 -71.0 -13.1 7.7 114.5 57.5 335 69 B N H <45S+ 0 0 111 -3,-2.1 -1,-0.2 -7,-0.2 -2,-0.2 0.617 124.9 32.2-104.8 -19.2 7.3 117.4 55.1 336 70 B I H <5S+ 0 0 34 -4,-1.9 4,-0.4 -8,-0.2 -3,-0.2 0.844 131.7 18.5-103.2 -51.2 10.7 117.5 53.6 337 71 B V T >X5S+ 0 0 0 -4,-1.9 4,-1.3 -5,-0.3 3,-0.5 0.935 117.8 53.9 -89.8 -54.2 12.0 113.9 53.5 338 72 B L H 3>4 S+ 0 0 56 0, 0.0 3,-1.0 0, 0.0 4,-0.5 0.942 108.4 45.1 -57.4 -44.7 6.9 112.9 51.0 340 74 B L H X> S+ 0 0 47 -3,-0.5 4,-0.8 -4,-0.4 3,-0.7 0.805 105.0 62.9 -66.1 -30.2 9.7 112.0 48.5 341 75 B A H 3< S+ 0 0 0 -4,-1.3 -1,-0.3 1,-0.2 32,-0.2 0.696 88.4 74.4 -68.5 -18.4 10.1 108.6 50.2 342 76 B K T << S+ 0 0 101 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 0.881 116.4 12.4 -61.9 -41.9 6.5 107.8 49.1 343 77 B E T <4 S+ 0 0 133 -3,-0.7 2,-0.3 -4,-0.5 -1,-0.2 0.236 127.9 45.4-121.8 11.6 7.4 107.3 45.5 344 78 B N S < S- 0 0 40 -4,-0.8 -76,-1.1 -49,-0.0 2,-0.6 -0.906 84.1 -98.5-145.6 171.9 11.2 107.1 45.5 345 79 B D E -n 268 0H 59 -2,-0.3 -51,-1.8 -53,-0.2 -50,-1.4 -0.874 48.2-172.6 -94.8 123.2 14.1 105.6 47.3 346 80 B V E -np 269 295H 0 -78,-2.8 -76,-3.4 -2,-0.6 2,-0.4 -0.937 13.3-154.4-123.3 145.3 15.4 108.2 49.7 347 81 B A E -np 270 296H 0 -52,-2.3 -50,-3.2 -2,-0.4 2,-0.5 -0.920 5.6-166.2-119.0 142.7 18.5 108.4 51.9 348 82 B F E -np 271 297H 0 -78,-3.0 -76,-2.2 -2,-0.4 2,-0.4 -0.962 20.1-163.3-126.2 107.0 19.1 110.3 55.1 349 83 B M E +np 272 298H 0 -52,-3.1 -50,-1.6 -2,-0.5 -76,-0.2 -0.767 10.9 178.0-101.5 141.3 22.7 110.4 55.9 350 84 B T E -n 273 0H 4 -78,-2.0 -76,-3.0 -2,-0.4 -75,-0.4 -0.974 36.6 -97.2-138.2 149.9 24.3 111.2 59.2 351 85 B P S S- 0 0 14 0, 0.0 2,-0.2 0, 0.0 -75,-0.2 -0.338 94.1 -2.0 -62.7 148.8 27.9 111.3 60.6 352 86 B G B S-R 275 0I 14 -77,-2.9 -77,-1.8 -79,-0.1 29,-0.2 -0.470 122.1 -16.5 74.7-140.4 28.7 108.1 62.6 353 87 B D S > S- 0 0 4 -80,-0.2 3,-1.3 -2,-0.2 4,-0.4 -0.862 76.1-107.9-106.0 133.8 26.1 105.4 63.0 354 88 B P T 3 S+ 0 0 2 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.211 99.3 22.6 -59.6 153.4 22.4 106.1 62.4 355 89 B L T 3 S+ 0 0 7 1,-0.1 -228,-0.3 -233,-0.1 6,-0.2 0.545 89.7 107.1 67.6 9.7 20.1 106.4 65.4 356 90 B V < + 0 0 23 -3,-1.3 -229,-0.4 -230,-0.1 -228,-0.2 0.924 57.1 83.5 -80.0 -47.3 22.9 107.1 67.8 357 91 B A S >> S- 0 0 29 -4,-0.4 3,-1.7 1,-0.1 4,-0.6 -0.349 95.5-119.5 -55.0 129.9 21.9 110.8 68.1 358 92 B T T 34 S+ 0 0 58 1,-0.3 3,-0.4 2,-0.1 4,-0.3 0.791 105.4 43.0 -44.7 -44.3 19.1 110.6 70.8 359 93 B T T 34 S+ 0 0 66 1,-0.2 4,-0.4 2,-0.1 3,-0.3 0.559 93.2 81.7 -85.1 -6.5 16.2 112.0 68.7 360 94 B H T X> S+ 0 0 3 -3,-1.7 3,-1.6 1,-0.2 4,-0.5 0.864 79.5 63.7 -69.6 -34.4 16.9 110.1 65.5 361 95 B A H >X S+ 0 0 8 -4,-0.6 3,-1.8 -3,-0.4 4,-0.6 0.890 95.7 61.6 -55.3 -38.8 15.2 106.8 66.4 362 96 B E H >> S+ 0 0 51 -3,-0.3 4,-1.8 -4,-0.3 3,-0.7 0.763 88.9 71.6 -59.8 -24.4 11.9 108.6 66.7 363 97 B L H <> S+ 0 0 2 -3,-1.6 4,-2.0 -4,-0.4 -1,-0.3 0.795 90.6 58.7 -63.0 -27.8 12.3 109.5 63.0 364 98 B R H S+ 0 0 0 -4,-2.0 5,-2.8 2,-0.2 3,-0.5 0.946 109.4 49.1 -58.3 -48.8 8.3 107.1 58.7 368 102 B K H ><5S+ 0 0 98 -4,-2.2 3,-2.5 1,-0.2 -2,-0.2 0.939 108.2 52.8 -55.9 -50.4 5.9 104.3 59.8 369 103 B R H 3<5S+ 0 0 163 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.788 108.3 52.7 -57.0 -28.1 3.1 106.8 60.4 370 104 B A T 3<5S- 0 0 29 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.361 118.7-112.7 -89.8 4.9 3.6 108.1 56.9 371 105 B G T < 5S+ 0 0 41 -3,-2.5 2,-0.5 1,-0.2 -3,-0.2 0.794 72.6 140.0 68.5 28.0 3.4 104.5 55.5 372 106 B V < - 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