==== 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 22-MAR-07 2EKA . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR Y.ASADA,Y.MATSUURA,Y.KAGEYAMA,T.NAKAMOTO,N.KUNISHIMA,RIKEN S . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21707.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 55 10.4 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 . 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 . 36 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 23.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.8 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 1 0 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 4 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 0 112 0, 0.0 106,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 32.8 56.1 97.4 56.0 2 2 A V E -a 107 0A 24 76,-0.4 78,-3.2 104,-0.1 2,-0.4 -0.907 360.0-137.7-133.1 161.4 52.9 98.0 57.8 3 3 A L E -ab 108 80A 0 104,-2.8 106,-2.3 -2,-0.3 2,-0.5 -0.963 15.9-158.2-118.4 132.9 50.0 96.0 59.4 4 4 A Y E -ab 109 81A 32 76,-3.2 78,-3.0 -2,-0.4 2,-0.7 -0.951 8.0-155.7-114.8 125.9 46.4 97.1 59.0 5 5 A F E -ab 110 82A 0 104,-3.6 106,-3.3 -2,-0.5 2,-0.5 -0.897 26.9-176.1 -95.5 114.2 43.6 96.0 61.4 6 6 A I E -ab 111 83A 0 76,-2.4 78,-1.5 -2,-0.7 106,-0.2 -0.951 18.2-142.3-123.4 122.3 40.5 96.3 59.3 7 7 A G E - b 0 84A 0 104,-2.6 10,-0.4 -2,-0.5 80,-0.2 -0.476 3.4-160.0 -78.0 148.0 36.9 95.7 60.4 8 8 A L - 0 0 2 76,-2.5 7,-0.3 78,-0.4 3,-0.2 0.495 39.9-132.4-102.6 -10.5 34.5 94.0 58.1 9 9 A G B -E 86 0B 1 77,-1.6 77,-3.4 75,-0.4 -1,-0.3 -0.355 32.8 -45.6 95.1-171.1 31.3 95.3 59.7 10 10 A L S S- 0 0 2 75,-0.2 30,-0.3 5,-0.2 -1,-0.1 0.884 111.3 -6.2 -72.7 -51.0 28.0 93.9 61.0 11 11 A Y S S+ 0 0 53 1,-0.3 30,-2.0 199,-0.2 31,-0.4 0.789 113.7 10.8-121.4 -50.9 26.4 91.5 58.5 12 12 A D S > S- 0 0 19 198,-0.2 3,-2.3 29,-0.2 -1,-0.3 -0.777 79.9 -89.1-130.8 176.7 28.0 91.1 55.0 13 13 A E G > S+ 0 0 32 1,-0.3 3,-1.0 -2,-0.2 271,-0.2 0.696 118.5 67.5 -60.5 -17.3 31.2 92.0 53.1 14 14 A R G 3 S+ 0 0 68 1,-0.2 271,-2.5 270,-0.1 270,-0.4 0.572 80.3 77.2 -80.2 -6.7 29.6 95.2 52.0 15 15 A D G < S+ 0 0 1 -3,-2.3 -1,-0.2 -7,-0.3 2,-0.2 0.444 71.2 106.0 -81.3 2.1 29.6 96.6 55.6 16 16 A I S < S- 0 0 0 -3,-1.0 268,-2.6 -4,-0.1 269,-0.3 -0.547 80.9-109.7 -77.3 146.2 33.3 97.2 55.2 17 17 A T B > -F 283 0C 2 -10,-0.4 4,-2.2 95,-0.4 266,-0.3 -0.437 20.6-117.4 -75.0 155.3 34.2 100.9 54.8 18 18 A V H > S+ 0 0 9 264,-2.7 4,-2.8 262,-0.3 5,-0.2 0.898 118.3 54.8 -56.9 -40.9 35.3 102.2 51.4 19 19 A K H > S+ 0 0 2 261,-2.6 4,-2.2 263,-0.3 5,-0.3 0.945 107.9 47.9 -57.7 -50.4 38.6 103.1 53.1 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.5 92,-0.2 -1,-0.2 0.847 112.5 49.7 -61.1 -35.3 39.0 99.6 54.4 21 21 A L H X S+ 0 0 14 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.955 108.6 50.2 -69.2 -50.8 38.3 98.1 51.0 22 22 A E H X S+ 0 0 79 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.937 118.0 40.3 -51.4 -52.4 40.7 100.3 49.0 23 23 A I H >< S+ 0 0 20 -4,-2.2 3,-1.0 1,-0.2 4,-0.3 0.930 111.9 54.4 -64.7 -48.3 43.5 99.5 51.4 24 24 A A H >< S+ 0 0 0 -4,-2.5 3,-1.1 -5,-0.3 -1,-0.2 0.866 104.8 57.7 -54.6 -36.4 42.6 95.8 51.8 25 25 A K H 3< S+ 0 0 78 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.814 108.1 45.4 -64.3 -32.4 42.8 95.6 48.0 26 26 A K T << S+ 0 0 160 -3,-1.0 2,-0.3 -4,-0.9 -1,-0.2 0.250 86.4 113.2 -98.3 12.4 46.4 96.8 47.9 27 27 A C < - 0 0 0 -3,-1.1 53,-0.2 -4,-0.3 3,-0.1 -0.618 60.8-143.2 -86.1 144.4 47.8 94.7 50.7 28 28 A D S S+ 0 0 84 51,-1.6 2,-0.4 -2,-0.3 52,-0.2 0.929 86.3 22.1 -70.5 -45.9 50.3 92.0 49.9 29 29 A Y E -c 80 0A 107 50,-1.6 52,-2.4 24,-0.1 2,-0.5 -0.965 68.5-160.7-126.3 141.4 49.0 89.4 52.5 30 30 A V E +c 81 0A 8 24,-0.5 26,-2.1 -2,-0.4 2,-0.2 -0.968 11.8 174.3-128.1 119.7 45.6 89.2 54.1 31 31 A F E +cd 82 56A 9 50,-3.6 52,-2.6 -2,-0.5 2,-0.3 -0.697 6.6 173.2-112.7 168.7 44.8 87.4 57.3 32 32 A A E -cd 83 57A 0 24,-1.5 26,-3.7 50,-0.3 2,-0.4 -0.985 21.4-144.2-168.5 163.6 41.5 87.2 59.2 33 33 A E E - d 0 58A 0 50,-1.7 26,-0.1 -2,-0.3 24,-0.0 -0.992 7.0-175.2-137.6 142.3 39.6 85.7 62.1 34 34 A F + 0 0 54 24,-0.5 5,-0.1 -2,-0.4 50,-0.1 -0.184 65.8 86.9-130.3 40.8 35.9 84.8 62.4 35 35 A Y S S+ 0 0 20 23,-0.1 135,-0.4 3,-0.1 -1,-0.1 0.633 74.8 65.1-110.9 -21.8 35.7 83.6 66.0 36 36 A T S S- 0 0 13 1,-0.1 2,-0.3 133,-0.1 -2,-0.1 0.664 119.1 -10.3 -76.3 -14.9 35.1 86.9 67.8 37 37 A S - 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.967 69.7-103.3-167.0 178.0 31.7 87.3 66.0 38 38 A L - 0 0 32 -2,-0.3 2,-1.0 -28,-0.1 3,-0.1 -0.971 11.6-162.5-124.5 123.4 29.4 86.1 63.3 39 39 A M > - 0 0 15 -2,-0.5 3,-1.3 1,-0.1 -28,-0.2 -0.808 15.1-176.4-101.3 89.9 28.7 87.7 59.9 40 40 A A T 3 S+ 0 0 38 -2,-1.0 -1,-0.1 -30,-0.3 -28,-0.1 0.614 71.1 56.4 -64.5 -16.8 25.5 86.0 59.0 41 41 A G T 3 S+ 0 0 17 -30,-2.0 2,-0.3 -31,-0.1 -1,-0.2 0.375 104.0 44.9-101.8 7.6 25.1 87.5 55.6 42 42 A T < - 0 0 21 -3,-1.3 2,-0.3 -31,-0.4 -3,-0.1 -0.861 60.1-138.9-142.1 176.7 28.4 86.6 53.9 43 43 A T > - 0 0 76 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.886 34.2-108.8-132.8 163.2 30.9 83.9 53.2 44 44 A L H > S+ 0 0 65 -2,-0.3 4,-3.3 1,-0.2 5,-0.2 0.920 119.8 55.1 -57.8 -43.6 34.7 83.8 53.1 45 45 A G H > S+ 0 0 42 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.902 106.8 48.8 -56.6 -45.6 34.5 83.4 49.3 46 46 A R H > S+ 0 0 140 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.905 113.5 47.0 -62.3 -42.5 32.4 86.5 48.9 47 47 A I H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 5,-0.3 0.960 113.4 47.9 -63.3 -51.2 34.8 88.5 51.1 48 48 A Q H X>S+ 0 0 60 -4,-3.3 4,-2.6 1,-0.2 5,-1.4 0.935 113.2 49.0 -53.0 -49.7 37.8 87.1 49.2 49 49 A K H <5S+ 0 0 182 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.860 110.2 51.0 -58.6 -39.7 36.1 87.9 45.9 50 50 A L H <5S+ 0 0 47 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.869 118.5 36.3 -68.1 -36.2 35.2 91.5 47.0 51 51 A I H <5S- 0 0 4 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.727 103.1-128.8 -90.1 -25.1 38.8 92.2 48.1 52 52 A G T <5S+ 0 0 58 -4,-2.6 2,-0.3 -5,-0.3 -3,-0.2 0.884 70.7 100.0 78.4 37.2 40.5 90.3 45.3 53 53 A K S - 0 0 40 -2,-0.3 4,-2.3 -26,-0.1 5,-0.2 -0.432 33.7 -98.6 -93.5 174.2 42.0 80.5 64.7 60 60 A R H > S+ 0 0 109 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.917 124.7 49.5 -59.6 -43.3 41.9 81.9 68.3 61 61 A E H >>S+ 0 0 129 2,-0.2 4,-2.4 1,-0.2 5,-0.9 0.923 107.8 52.8 -63.7 -44.4 45.1 79.9 69.2 62 62 A D H >5S+ 0 0 45 3,-0.2 4,-2.0 2,-0.2 7,-0.2 0.963 118.1 38.5 -54.2 -50.9 47.0 81.1 66.1 63 63 A V H X5S+ 0 0 2 -4,-2.3 4,-1.4 3,-0.2 5,-0.2 0.980 119.5 42.0 -64.7 -60.9 46.2 84.7 67.0 64 64 A E H <5S+ 0 0 68 -4,-3.2 -1,-0.2 -5,-0.2 -3,-0.2 0.793 131.8 23.7 -62.6 -28.4 46.5 84.7 70.8 65 65 A L H <5S+ 0 0 105 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.788 135.0 25.5-106.8 -34.0 49.6 82.5 70.8 66 66 A N H >XS+ 0 0 0 -4,-1.4 4,-2.3 1,-0.3 5,-1.3 0.960 86.1 48.0 -55.9 -51.6 50.2 86.3 66.0 68 68 A E H 345S+ 0 0 76 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.601 115.9 46.4 -64.8 -11.8 53.9 87.5 66.1 69 69 A N H <45S+ 0 0 104 -3,-1.1 -1,-0.2 -7,-0.2 -2,-0.2 0.730 123.4 28.5-100.9 -30.1 54.9 84.2 64.5 70 70 A I H <5S+ 0 0 28 -4,-2.6 4,-0.3 -3,-0.3 -3,-0.2 0.867 133.7 18.5 -97.4 -47.2 52.3 84.0 61.7 71 71 A V T >X5S+ 0 0 0 -4,-2.3 3,-1.2 -5,-0.4 4,-1.2 0.939 114.6 55.6 -92.7 -58.7 51.4 87.6 60.8 72 72 A L T 344 S+ 0 0 71 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.891 106.8 44.8 -52.7 -39.0 57.0 88.5 60.3 74 74 A L G X> S+ 0 0 50 -3,-1.2 4,-2.3 -4,-0.3 3,-1.1 0.811 97.9 71.7 -74.3 -30.3 55.4 89.4 57.0 75 75 A A G 3< S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.3 32,-0.2 0.293 88.1 69.8 -70.3 14.0 54.5 92.9 58.1 76 76 A K G <4 S+ 0 0 81 -3,-0.8 -1,-0.2 30,-0.1 -2,-0.2 0.777 115.4 14.7 -99.8 -35.6 58.2 93.7 57.8 77 77 A E T <4 S+ 0 0 151 -3,-1.1 2,-0.2 -4,-0.3 -2,-0.2 0.649 129.0 42.2-110.9 -25.0 58.7 93.5 54.1 78 78 A N S < S- 0 0 42 -4,-2.3 2,-0.6 -77,-0.1 -76,-0.4 -0.635 85.5-101.3-118.6 174.8 55.1 93.7 52.9 79 79 A D - 0 0 50 -78,-0.2 -51,-1.6 -2,-0.2 -50,-1.6 -0.881 45.4-164.6 -96.6 121.6 51.8 95.5 53.7 80 80 A V E -bc 3 29A 0 -78,-3.2 -76,-3.2 -2,-0.6 2,-0.4 -0.901 11.9-159.7-118.0 141.8 49.7 93.1 55.7 81 81 A A E -bc 4 30A 0 -52,-2.4 -50,-3.6 -2,-0.4 2,-0.5 -0.926 3.6-167.0-118.1 140.6 46.0 93.2 56.6 82 82 A F E -bc 5 31A 0 -78,-3.0 -76,-2.4 -2,-0.4 -50,-0.3 -0.975 17.8-160.3-126.6 111.3 44.2 91.4 59.5 83 83 A L E +bc 6 32A 0 -52,-2.6 -50,-1.7 -2,-0.5 -76,-0.2 -0.669 13.1 174.3 -96.8 150.2 40.4 91.4 59.1 84 84 A T E -b 7 0A 0 -78,-1.5 -76,-2.5 -2,-0.3 -75,-0.4 -0.974 36.6 -95.1-147.8 157.6 37.8 90.9 61.8 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.303 92.4 -10.0 -68.9 162.6 34.0 91.0 62.0 86 86 A G B S-E 9 0B 1 -77,-3.4 -77,-1.6 -79,-0.1 -78,-0.4 -0.168 129.9 -15.5 49.4-136.1 32.5 94.3 63.2 87 87 A D > - 0 0 0 446,-2.6 3,-1.3 -80,-0.2 25,-0.1 -0.880 67.2-132.8 -99.9 130.9 35.1 96.7 64.6 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 7,-0.1 0.749 100.9 40.4 -54.1 -30.2 38.4 95.0 65.3 89 89 A L T 3 S+ 0 0 9 5,-0.1 2,-0.7 444,-0.1 3,-0.5 0.406 88.6 104.3-103.2 1.8 38.9 96.4 68.8 90 90 A V S < S- 0 0 0 -3,-1.3 -3,-0.1 443,-0.3 26,-0.1 -0.767 101.8 -18.0 -93.7 116.6 35.4 96.3 70.2 91 91 A A S S+ 0 0 44 -2,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.853 118.1 97.2 59.9 36.4 34.7 93.5 72.7 92 92 A T S S- 0 0 22 -3,-0.5 -1,-0.3 441,-0.1 3,-0.2 -0.842 79.8-125.2-136.3 171.2 37.9 91.6 71.6 93 93 A T S > S+ 0 0 87 -2,-0.3 3,-1.2 1,-0.1 4,-0.4 0.174 77.6 112.4-103.5 18.0 41.4 91.5 72.9 94 94 A H T >> + 0 0 1 -6,-0.4 3,-1.1 1,-0.2 4,-0.5 0.705 58.9 76.2 -63.0 -21.6 42.8 92.5 69.5 95 95 A A H >> S+ 0 0 16 1,-0.3 3,-1.5 -3,-0.2 4,-0.5 0.901 88.9 58.0 -58.6 -36.9 44.0 95.9 70.9 96 96 A E H X> S+ 0 0 52 -3,-1.2 4,-1.4 1,-0.3 3,-0.7 0.734 91.6 70.5 -65.2 -23.0 46.9 94.1 72.7 97 97 A L H <> S+ 0 0 3 -3,-1.1 4,-2.1 -4,-0.4 -1,-0.3 0.769 88.9 62.9 -66.1 -23.7 48.0 92.8 69.3 98 98 A R H S+ 0 0 0 -4,-2.1 5,-2.6 2,-0.2 3,-0.4 0.957 113.7 43.3 -60.1 -50.5 53.2 94.9 66.5 102 102 A K H ><5S+ 0 0 96 -4,-2.6 3,-3.0 1,-0.2 -2,-0.2 0.946 110.8 52.5 -60.0 -53.3 55.0 97.7 68.1 103 103 A R H 3<5S+ 0 0 161 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.729 109.3 53.3 -58.7 -20.4 57.4 95.6 70.1 104 104 A A T 3<5S- 0 0 43 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.335 122.1-109.0 -95.0 5.7 58.2 93.8 66.9 105 105 A G T < 5S+ 0 0 46 -3,-3.0 2,-0.5 1,-0.2 -3,-0.2 0.873 74.9 135.7 72.1 35.6 59.0 97.1 65.2 106 106 A V < - 0 0 3 -5,-2.6 2,-0.3 -8,-0.1 -1,-0.2 -0.967 51.4-134.1-122.2 128.6 55.9 97.0 63.0 107 107 A E E -a 2 0A 112 -106,-0.8 -104,-2.8 -2,-0.5 2,-0.4 -0.585 25.2-162.9 -78.1 138.1 53.7 100.0 62.4 108 108 A S E -a 3 0A 8 -2,-0.3 2,-0.3 -106,-0.2 -104,-0.2 -0.945 9.4-167.1-126.5 147.0 50.0 99.3 62.7 109 109 A Y E -a 4 0A 49 -106,-2.3 -104,-3.6 -2,-0.4 2,-0.5 -0.959 13.0-140.6-130.2 148.5 46.9 101.2 61.5 110 110 A V E -a 5 0A 8 -2,-0.3 2,-0.6 -106,-0.2 -104,-0.2 -0.950 10.0-170.2-117.4 122.9 43.2 100.7 62.4 111 111 A I E -a 6 0A 3 -106,-3.3 -104,-2.6 -2,-0.5 -94,-0.1 -0.945 22.3-145.7-110.3 109.9 40.3 100.9 60.0 112 112 A H - 0 0 9 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.130 15.4-170.8 -70.2 168.4 37.0 100.9 61.8 113 113 A A - 0 0 0 -97,-0.1 268,-0.3 266,-0.1 266,-0.1 -0.954 43.4 -64.9-153.4 160.7 33.8 99.3 60.7 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -106,-0.1 -0.310 58.1-158.6 -56.6 131.1 30.2 99.4 61.9 115 115 A S >> - 0 0 0 264,-0.3 4,-2.0 -29,-0.2 3,-1.0 -0.820 29.8-124.2-114.6 152.8 30.0 97.7 65.3 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-0.9 1,-0.2 -1,-0.1 0.815 108.4 70.3 -62.3 -27.8 27.2 96.1 67.3 117 117 A Y H 34 S+ 0 0 13 1,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.853 110.4 28.5 -59.9 -36.5 28.1 98.5 70.1 118 118 A S H X4 S+ 0 0 0 -3,-1.0 3,-1.9 1,-0.1 -1,-0.2 0.697 107.5 73.3 -96.6 -21.9 26.8 101.5 68.1 119 119 A A H >< S+ 0 0 0 -4,-2.0 3,-2.1 1,-0.3 4,-0.2 0.664 73.8 84.1 -65.8 -14.9 24.2 99.6 66.2 120 120 A V G ><>S+ 0 0 2 -4,-0.9 3,-2.5 1,-0.3 5,-0.5 0.763 71.3 81.4 -56.4 -20.7 22.1 99.4 69.4 121 121 A G G X 5S+ 0 0 1 -3,-1.9 3,-1.6 1,-0.3 -1,-0.3 0.805 77.4 67.1 -56.3 -27.1 20.9 102.8 68.3 122 122 A I G < 5S+ 0 0 7 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.678 86.0 70.5 -69.4 -13.6 18.5 101.2 66.0 123 123 A T G < 5S- 0 0 0 -3,-2.5 -1,-0.3 -4,-0.2 -2,-0.2 0.502 110.9-118.3 -79.5 -4.7 16.6 99.8 69.0 124 124 A G T < 5S+ 0 0 2 -3,-1.6 2,-0.4 1,-0.3 125,-0.2 0.335 73.9 130.1 85.2 -10.1 15.4 103.4 69.8 125 125 A L S - 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0 0 47 -4,-0.1 -1,-0.3 132,-0.0 2,-0.3 -0.963 64.6-121.8-165.0 171.7 28.7 116.6 63.9 304 38 B L - 0 0 16 -2,-0.3 2,-1.2 -3,-0.1 3,-0.1 -0.900 19.8-123.1-127.2 156.0 31.0 117.4 61.0 305 39 B M > - 0 0 11 -2,-0.3 3,-2.0 1,-0.2 -28,-0.1 -0.728 33.2-179.3 -96.9 82.0 33.3 115.3 58.7 306 40 B A T 3 S+ 0 0 43 -2,-1.2 -1,-0.2 -30,-0.3 -28,-0.1 0.651 74.1 59.5 -58.3 -19.8 36.5 117.2 59.5 307 41 B G T 3 S+ 0 0 19 -30,-2.3 -1,-0.3 -31,-0.1 -28,-0.2 0.380 115.1 18.5 -93.1 6.9 38.6 115.1 57.2 308 42 B T S < S- 0 0 16 -3,-2.0 2,-0.3 -31,-0.3 3,-0.1 -0.769 70.8-115.6-151.8-164.7 36.6 116.0 54.1 309 43 B T > - 0 0 71 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.926 30.9-108.8-141.7 165.6 34.2 118.4 52.4 310 44 B L H > S+ 0 0 64 -2,-0.3 4,-3.7 1,-0.2 5,-0.3 0.927 119.8 55.2 -60.9 -43.9 30.6 118.4 51.0 311 45 B G H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.885 109.1 45.8 -57.1 -41.9 32.1 118.6 47.6 312 46 B R H > S+ 0 0 155 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.869 114.4 48.3 -71.0 -34.9 34.2 115.6 48.1 313 47 B I H X S+ 0 0 6 -4,-2.2 4,-2.4 2,-0.2 5,-0.3 0.951 113.5 47.1 -69.1 -46.5 31.3 113.7 49.6 314 48 B Q H X>S+ 0 0 62 -4,-3.7 4,-1.9 1,-0.2 5,-1.2 0.907 113.6 49.2 -59.4 -42.5 29.1 114.7 46.7 315 49 B K H <5S+ 0 0 169 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.899 111.2 48.2 -65.1 -42.3 31.8 113.8 44.2 316 50 B L H <5S+ 0 0 52 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.899 117.4 41.2 -65.9 -40.8 32.4 110.3 45.7 317 51 B I H <5S- 0 0 2 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.748 98.2-140.2 -79.1 -23.3 28.6 109.5 45.8 318 52 B G T <5 + 0 0 54 -4,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.889 65.3 107.4 64.6 37.9 28.0 111.0 42.4 319 53 B K S - 0 0 55 -2,-0.4 4,-2.0 -26,-0.1 5,-0.2 -0.342 34.7 -97.0 -86.9 173.7 19.5 122.3 59.0 326 60 B R H > S+ 0 0 117 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.888 127.9 47.0 -56.3 -41.5 18.6 121.2 62.5 327 61 B E H >>S+ 0 0 118 2,-0.2 4,-2.4 1,-0.2 5,-1.4 0.906 105.1 57.6 -68.3 -44.5 15.2 122.9 62.0 328 62 B D H 45S+ 0 0 36 3,-0.2 4,-0.5 1,-0.2 7,-0.2 0.905 118.0 36.1 -52.1 -41.4 14.6 121.3 58.6 329 63 B V H X5S+ 0 0 1 -4,-2.0 4,-1.4 3,-0.2 -2,-0.2 0.981 122.1 38.9 -76.5 -62.0 15.0 118.0 60.3 330 64 B E H <5S+ 0 0 75 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.856 132.1 24.6 -61.7 -38.7 13.5 118.4 63.8 331 65 B L T <5S+ 0 0 105 -4,-2.4 -3,-0.2 -5,-0.3 -1,-0.2 0.818 135.3 24.2 -98.1 -34.0 10.5 120.5 62.6 332 66 B N T >>S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.3 5,-1.6 0.897 82.5 52.4 -50.8 -44.0 11.4 116.2 58.2 334 68 B E H 345S+ 0 0 77 1,-0.2 -1,-0.3 3,-0.2 -2,-0.1 0.598 113.3 44.2 -71.0 -10.5 7.9 115.0 57.2 335 69 B N H <45S+ 0 0 107 -3,-2.0 -1,-0.2 -7,-0.2 -2,-0.2 0.604 124.0 29.6-107.2 -16.3 7.6 117.9 54.8 336 70 B I H <5S+ 0 0 27 -4,-1.6 4,-0.3 -3,-0.4 -3,-0.2 0.795 132.3 21.0-108.6 -46.4 11.0 117.9 53.1 337 71 B V T >X5S+ 0 0 0 -4,-2.0 4,-0.9 -5,-0.3 3,-0.6 0.928 117.3 52.6 -91.2 -52.9 12.2 114.3 53.2 338 72 B L G >44 S+ 0 0 70 0, 0.0 3,-1.1 0, 0.0 4,-0.3 0.873 106.2 50.1 -57.5 -37.5 7.0 113.2 50.7 340 74 B L G X> S+ 0 0 50 -3,-0.6 4,-0.9 -4,-0.3 3,-0.8 0.764 100.4 65.9 -71.5 -24.1 9.7 112.4 48.2 341 75 B A G << S+ 0 0 0 -4,-0.9 -1,-0.2 -3,-0.7 32,-0.2 0.502 84.8 74.9 -77.0 -2.5 10.0 109.0 49.6 342 76 B K G <4 S+ 0 0 80 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.799 115.9 13.4 -78.8 -30.2 6.5 108.1 48.5 343 77 B E T <4 S+ 0 0 165 -3,-0.8 2,-0.3 -4,-0.3 -2,-0.2 0.328 128.6 45.0-125.8 2.5 7.5 107.7 44.8 344 78 B N S < S- 0 0 43 -4,-0.9 -76,-1.1 -76,-0.0 2,-0.6 -0.854 82.7-101.6-139.9 172.8 11.3 107.6 45.0 345 79 B D E -n 268 0H 49 -2,-0.3 -51,-2.5 -78,-0.2 -50,-1.5 -0.894 44.6-168.3 -98.4 124.6 14.1 106.0 46.9 346 80 B V E -np 269 295H 0 -78,-2.8 -76,-3.2 -2,-0.6 2,-0.4 -0.934 10.7-157.4-121.1 142.2 15.5 108.6 49.3 347 81 B A E -np 270 296H 0 -52,-2.4 -50,-3.2 -2,-0.4 2,-0.5 -0.915 3.6-163.1-118.3 144.4 18.7 108.7 51.4 348 82 B F E -np 271 297H 0 -78,-3.0 -76,-2.0 -2,-0.4 2,-0.3 -0.957 16.2-156.7-127.7 106.0 19.4 110.7 54.6 349 83 B L E +np 272 298H 0 -52,-3.2 -50,-1.7 -2,-0.5 -76,-0.2 -0.679 14.9 174.8 -89.4 136.5 23.1 110.9 55.3 350 84 B T E -n 273 0H 3 -78,-1.8 -76,-2.9 -2,-0.3 -75,-0.4 -0.983 37.0-102.6-137.4 147.5 24.4 111.6 58.8 351 85 B P S S- 0 0 13 0, 0.0 2,-0.2 0, 0.0 -75,-0.2 -0.410 90.9 -0.8 -66.5 147.6 28.0 111.6 60.2 352 86 B G B S-R 275 0I 14 -77,-3.0 -77,-2.1 29,-0.1 29,-0.2 -0.529 122.8 -16.7 79.4-141.5 28.9 108.5 62.1 353 87 B D S > S- 0 0 4 -2,-0.2 3,-1.3 -80,-0.2 4,-0.4 -0.886 77.8-108.2-105.1 131.4 26.4 105.7 62.6 354 88 B P T 3 S+ 0 0 2 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.198 99.1 23.0 -57.8 151.1 22.7 106.5 61.9 355 89 B L T 3 S+ 0 0 8 1,-0.1 -228,-0.3 -233,-0.1 6,-0.2 0.548 89.3 106.0 69.9 8.6 20.4 106.8 65.0 356 90 B V < + 0 0 22 -3,-1.3 -229,-0.4 -230,-0.1 -228,-0.2 0.930 57.3 86.9 -79.9 -49.1 23.2 107.4 67.4 357 91 B A S >> S- 0 0 27 -4,-0.4 3,-1.9 1,-0.1 4,-0.6 -0.254 94.2-118.6 -51.4 128.8 22.2 111.1 67.7 358 92 B T T 34 S+ 0 0 59 1,-0.3 3,-0.3 2,-0.1 4,-0.3 0.787 106.4 40.8 -49.0 -39.5 19.6 111.2 70.4 359 93 B T T 34 S+ 0 0 64 1,-0.2 4,-0.5 2,-0.1 -1,-0.3 0.558 93.5 83.0 -91.9 -5.8 16.7 112.5 68.3 360 94 B H T X> S+ 0 0 4 -3,-1.9 3,-1.3 1,-0.2 4,-0.6 0.858 79.2 63.8 -69.3 -31.5 17.2 110.5 65.1 361 95 B A H >X S+ 0 0 8 -4,-0.6 3,-2.0 -3,-0.3 4,-0.8 0.941 96.4 59.9 -55.8 -45.7 15.5 107.3 66.2 362 96 B E H 3> S+ 0 0 51 -4,-0.3 4,-2.1 1,-0.3 -1,-0.3 0.729 91.0 70.7 -55.3 -23.0 12.2 109.2 66.4 363 97 B L H <> S+ 0 0 2 -3,-1.3 4,-2.2 -4,-0.5 -1,-0.3 0.857 92.8 55.5 -64.4 -33.5 12.6 110.1 62.7 364 98 B R H S+ 0 0 0 -4,-2.2 5,-2.6 2,-0.2 3,-0.3 0.949 109.8 46.6 -61.9 -50.7 8.5 107.7 58.6 368 102 B K H ><5S+ 0 0 99 -4,-2.6 3,-2.5 1,-0.2 -2,-0.2 0.934 109.1 54.8 -57.2 -49.6 6.2 104.9 59.7 369 103 B R H 3<5S+ 0 0 155 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.841 107.9 50.4 -53.3 -36.1 3.4 107.3 60.5 370 104 B A T 3<5S- 0 0 42 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.404 121.3-109.7 -84.5 3.1 3.7 108.7 57.0 371 105 B G T < 5S+ 0 0 37 -3,-2.5 2,-0.5 1,-0.3 -3,-0.2 0.863 73.1 140.1 71.7 35.5 3.5 105.2 55.5 372 106 B V < - 0 0 7 -5,-2.6 -1,-0.3 -8,-0.1 2,-0.2 -0.950 48.6-135.5-114.9 128.5 7.2 105.3 54.4 373 107 B E E -o 268 0H 90 -106,-1.3 -104,-3.1 -2,-0.5 2,-0.4 -0.579 25.6-165.9 -79.3 144.2 9.4 102.2 54.8 374 108 B S E -o 269 0H 13 -2,-0.2 2,-0.3 -106,-0.2 -104,-0.2 -0.992 9.9-167.2-136.6 143.8 12.9 103.0 56.2 375 109 B Y E -o 270 0H 48 -106,-2.6 -104,-3.2 -2,-0.4 2,-0.5 -0.945 16.2-133.3-128.5 148.7 16.1 101.1 56.4 376 110 B V E -o 271 0H 8 -2,-0.3 2,-0.7 -164,-0.2 -104,-0.2 -0.897 11.8-168.9-108.6 125.6 19.3 101.7 58.4 377 111 B I E -o 272 0H 3 -106,-3.4 -104,-2.6 -2,-0.5 -94,-0.1 -0.939 23.7-144.4-112.1 107.7 22.8 101.5 56.8 378 112 B H + 0 0 3 -2,-0.7 -95,-0.2 -106,-0.2 -92,-0.2 -0.211 21.6 175.7 -73.0 159.2 25.4 101.5 59.6 379 113 B A - 0 0 0 -266,-0.1 -264,-0.3 -25,-0.1 -105,-0.1 -0.934 45.5 -62.4-152.6 166.2 28.8 103.1 59.6 380 114 B P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.254 50.5-161.3 -59.3 142.7 31.5 103.5 62.3 381 115 B S >> - 0 0 4 -268,-0.3 4,-3.2 -29,-0.2 3,-1.0 -0.894 30.6-120.8-123.6 153.5 30.7 105.6 65.3 382 116 B I H 3> S+ 0 0 27 -2,-0.3 4,-2.4 1,-0.3 5,-0.1 0.845 111.0 69.7 -61.7 -31.1 32.9 107.3 67.9 383 117 B Y H 34 S+ 0 0 12 1,-0.2 -1,-0.3 2,-0.2 46,-0.0 0.855 114.9 24.2 -54.5 -37.6 31.1 105.1 70.5 384 118 B S H X4 S+ 0 0 0 -3,-1.0 3,-2.0 2,-0.1 -2,-0.2 0.799 115.8 65.2 -96.7 -35.1 32.9 102.0 69.0 385 119 B A H >< S+ 0 0 0 -4,-3.2 3,-2.4 1,-0.3 -2,-0.2 0.789 84.2 74.4 -58.3 -30.9 35.8 103.8 67.5 386 120 B V G >< S+ 0 0 0 -4,-2.4 3,-2.2 1,-0.3 5,-0.4 0.623 72.2 88.0 -60.7 -6.9 37.1 104.9 70.9 387 121 B G G X S+ 0 0 2 -3,-2.0 3,-1.8 1,-0.3 -1,-0.3 0.755 70.7 74.6 -61.3 -20.0 38.1 101.2 71.2 388 122 B I G < S+ 0 0 4 -3,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.604 80.3 71.2 -69.1 -10.4 41.4 102.4 69.6 389 123 B T G < S- 0 0 0 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.596 111.3-117.6 -80.1 -11.3 42.3 104.0 72.9 390 124 B G S < S+ 0 0 5 -3,-1.8 2,-0.3 1,-0.3 125,-0.1 0.284 72.2 133.3 92.7 -13.0 42.9 100.5 74.4 391 125 B L - 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