==== 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 27-JUL-06 2HUX . COMPND 2 MOLECULE: PROBABLE DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR M.SUGAHARA,N.KUNISHIMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21711.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 382 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 58 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 9.4 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 . 41 7.7 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 . 128 24.1 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 2 4 1 0 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 4 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 0 4 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 0 125 0, 0.0 106,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -32.6 56.4 99.1 56.7 2 2 A V E -ab 79 107A 14 76,-0.5 78,-2.6 104,-0.1 2,-0.5 -0.899 360.0-141.7-132.2 155.8 53.0 99.4 58.3 3 3 A L E -ab 80 108A 0 104,-2.4 106,-2.5 -2,-0.3 2,-0.5 -0.970 17.9-159.3-117.2 127.0 50.2 97.3 59.9 4 4 A Y E -ab 81 109A 33 76,-3.0 78,-2.9 -2,-0.5 2,-0.8 -0.913 8.4-156.4-108.9 127.9 46.6 98.3 59.3 5 5 A F E -ab 82 110A 0 104,-3.6 106,-3.5 -2,-0.5 2,-0.5 -0.889 23.7-176.4-100.2 105.8 43.7 97.1 61.6 6 6 A I E -ab 83 111A 0 76,-2.1 78,-1.7 -2,-0.8 2,-0.2 -0.916 18.4-141.0-112.7 124.0 40.7 97.3 59.4 7 7 A G E -a 84 0A 0 104,-2.1 10,-0.4 -2,-0.5 80,-0.2 -0.552 3.3-157.0 -79.5 143.1 37.2 96.6 60.6 8 8 A L - 0 0 2 76,-3.0 7,-0.2 78,-0.4 2,-0.2 0.700 38.6-124.5 -93.1 -24.3 34.9 94.7 58.3 9 9 A G B -E 86 0B 1 77,-1.1 77,-3.4 75,-0.3 -1,-0.3 -0.644 30.3 -58.8 112.9-167.9 31.5 95.8 59.6 10 10 A L S S- 0 0 3 -2,-0.2 30,-0.3 75,-0.2 -1,-0.1 0.913 109.3 -2.7 -87.1 -47.9 28.3 94.3 61.0 11 11 A Y S S+ 0 0 52 1,-0.3 30,-2.5 28,-0.2 31,-0.2 0.810 115.5 8.6-119.5 -59.5 26.7 91.9 58.5 12 12 A D S > S- 0 0 16 198,-0.2 3,-1.6 28,-0.2 -1,-0.3 -0.655 80.6 -87.3-127.2-175.5 28.3 91.6 55.0 13 13 A E G > S+ 0 0 29 28,-0.3 3,-0.6 1,-0.3 271,-0.1 0.581 117.3 67.3 -73.1 -7.7 31.4 92.7 53.2 14 14 A R G 3 S+ 0 0 62 1,-0.2 271,-2.7 270,-0.1 272,-0.3 0.533 79.3 79.6 -87.1 -6.7 29.9 96.0 52.2 15 15 A D G < + 0 0 1 -3,-1.6 -1,-0.2 -7,-0.2 2,-0.2 0.489 69.6 104.5 -80.2 1.0 29.9 97.2 55.8 16 16 A I S < S- 0 0 1 -3,-0.6 268,-2.7 97,-0.1 269,-0.3 -0.527 80.9-111.1 -76.3 146.9 33.6 98.0 55.4 17 17 A T B > -F 283 0C 1 -10,-0.4 4,-2.2 95,-0.4 266,-0.3 -0.395 19.9-116.8 -76.9 160.9 34.2 101.8 55.0 18 18 A V H > S+ 0 0 14 264,-2.8 4,-2.9 262,-0.5 5,-0.3 0.937 118.8 52.6 -62.1 -45.7 35.5 103.2 51.7 19 19 A K H > S+ 0 0 1 261,-3.2 4,-1.9 263,-0.4 5,-0.2 0.944 109.5 50.7 -52.7 -48.9 38.7 104.3 53.4 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.4 92,-0.2 -1,-0.2 0.880 111.8 46.3 -57.8 -42.5 39.0 100.7 54.7 21 21 A L H X S+ 0 0 11 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.937 110.9 49.7 -67.7 -49.3 38.5 99.2 51.2 22 22 A E H X S+ 0 0 82 -4,-2.9 4,-0.7 1,-0.2 -1,-0.2 0.830 115.1 46.2 -61.2 -30.7 40.9 101.5 49.3 23 23 A I H >< S+ 0 0 16 -4,-1.9 3,-0.8 -5,-0.3 -2,-0.2 0.934 111.5 49.1 -76.9 -47.2 43.6 100.8 51.9 24 24 A A H >< S+ 0 0 0 -4,-2.4 3,-2.1 1,-0.2 -2,-0.2 0.919 105.4 60.5 -57.0 -43.8 43.1 97.1 52.0 25 25 A K H 3< S+ 0 0 73 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.799 105.7 47.3 -53.6 -34.1 43.2 97.0 48.2 26 26 A K T << S+ 0 0 169 -3,-0.8 -1,-0.3 -4,-0.7 2,-0.3 0.165 89.3 110.9 -97.1 18.8 46.8 98.4 48.2 27 27 A C < - 0 0 0 -3,-2.1 53,-0.2 1,-0.1 3,-0.1 -0.649 60.9-144.6 -93.9 151.8 48.2 96.1 50.9 28 28 A D S S+ 0 0 81 51,-2.3 2,-0.4 1,-0.3 52,-0.2 0.904 86.3 22.3 -79.4 -43.0 50.8 93.4 50.2 29 29 A Y E -c 80 0A 112 50,-1.2 52,-2.6 24,-0.1 2,-0.5 -0.993 68.5-160.7-131.1 131.6 49.5 90.8 52.6 30 30 A V E +cd 81 55A 7 24,-0.5 26,-1.9 -2,-0.4 2,-0.2 -0.941 11.6 176.9-117.9 120.6 46.0 90.5 54.1 31 31 A F E +cd 82 56A 10 50,-3.8 52,-3.1 -2,-0.5 2,-0.3 -0.716 3.7 178.1-112.1 166.0 45.2 88.6 57.2 32 32 A A E -cd 83 57A 0 24,-1.4 26,-3.6 50,-0.3 2,-0.4 -0.984 19.3-149.2-164.3 156.0 41.9 88.2 59.1 33 33 A E E - d 0 58A 0 50,-2.1 26,-0.1 -2,-0.3 3,-0.1 -0.991 6.1-175.3-131.2 138.9 40.2 86.5 62.0 34 34 A F + 0 0 56 24,-0.6 5,-0.1 -2,-0.4 50,-0.1 -0.277 63.7 85.8-127.8 45.9 36.6 85.5 62.2 35 35 A Y S S+ 0 0 12 23,-0.1 135,-0.4 3,-0.1 -1,-0.1 0.609 75.0 64.4-118.4 -19.9 36.2 84.3 65.7 36 36 A T S S- 0 0 14 1,-0.1 2,-0.3 133,-0.1 -2,-0.1 0.680 117.7 -2.9 -79.8 -16.7 35.4 87.4 67.7 37 37 A S S S- 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.969 71.4-108.2-162.4 172.3 32.1 88.0 65.9 38 38 A L - 0 0 32 -2,-0.3 2,-1.1 -28,-0.1 -3,-0.1 -0.943 11.8-166.0-121.3 118.6 29.9 86.6 63.2 39 39 A M > + 0 0 16 -2,-0.5 3,-0.9 1,-0.1 -28,-0.2 -0.816 14.7 179.5 -98.7 93.0 29.3 88.3 59.8 40 40 A A T 3 + 0 0 40 -2,-1.1 -28,-0.2 -30,-0.3 -1,-0.1 0.346 67.3 65.6 -78.7 4.5 26.2 86.3 58.7 41 41 A G T 3 S+ 0 0 18 -30,-2.5 -28,-0.3 -31,-0.1 2,-0.3 0.195 104.4 24.6-113.4 17.7 25.7 88.1 55.4 42 42 A T < - 0 0 25 -3,-0.9 2,-0.3 -31,-0.2 -3,-0.1 -0.925 61.1-128.6-160.9-176.3 28.8 87.0 53.6 43 43 A T > - 0 0 77 -2,-0.3 4,-1.3 1,-0.1 3,-0.2 -0.863 38.6-103.6-137.1 169.4 31.7 84.6 53.1 44 44 A L H > S+ 0 0 57 -2,-0.3 4,-3.0 1,-0.2 3,-0.3 0.910 119.6 61.7 -63.2 -39.5 35.4 84.9 52.9 45 45 A G H > S+ 0 0 41 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.875 102.4 48.0 -53.4 -43.3 35.1 84.5 49.1 46 46 A R H > S+ 0 0 148 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.840 112.8 49.6 -69.5 -31.1 33.0 87.6 48.7 47 47 A I H X S+ 0 0 3 -4,-1.3 4,-2.3 -3,-0.3 5,-0.3 0.913 110.1 49.6 -72.4 -43.7 35.4 89.6 50.8 48 48 A Q H X>S+ 0 0 56 -4,-3.0 4,-2.3 1,-0.2 5,-1.0 0.893 109.9 52.3 -61.6 -39.8 38.4 88.4 48.8 49 49 A K H <5S+ 0 0 186 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.933 110.8 46.3 -62.3 -47.6 36.6 89.3 45.6 50 50 A L H <5S+ 0 0 51 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.906 119.9 39.3 -62.0 -44.4 35.9 92.9 46.8 51 51 A I H <5S- 0 0 5 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.728 99.0-137.5 -80.5 -23.6 39.4 93.4 48.1 52 52 A G T <5 + 0 0 57 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.843 68.2 99.9 69.8 31.8 41.1 91.6 45.2 53 53 A K S - 0 0 34 -2,-0.3 4,-2.4 -26,-0.1 5,-0.3 -0.550 35.7 -98.6 -98.5 169.7 42.6 81.4 64.5 60 60 A R H > S+ 0 0 107 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.865 126.3 48.2 -57.7 -31.5 42.4 82.7 68.1 61 61 A E H >>S+ 0 0 126 2,-0.2 4,-2.3 1,-0.2 5,-0.9 0.942 106.6 53.9 -72.3 -48.4 45.7 80.8 68.8 62 62 A D H >5S+ 0 0 44 3,-0.2 4,-1.2 1,-0.2 8,-0.3 0.924 120.8 34.9 -46.7 -46.2 47.5 82.0 65.7 63 63 A V H X5S+ 0 0 2 -4,-2.4 4,-1.5 3,-0.2 5,-0.2 0.973 119.1 44.5 -73.8 -61.7 46.6 85.6 66.9 64 64 A E H <5S+ 0 0 69 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.2 0.739 132.1 21.8 -62.8 -21.6 46.8 85.4 70.6 65 65 A L H <5S+ 0 0 109 -4,-2.3 -1,-0.2 -5,-0.2 -3,-0.2 0.660 135.7 26.0-115.7 -26.6 50.1 83.4 70.6 66 66 A N H >XS+ 0 0 0 -4,-1.5 5,-1.8 1,-0.3 4,-1.8 0.917 86.3 48.0 -53.6 -42.9 50.6 87.4 65.9 68 68 A E H 345S+ 0 0 74 -5,-0.2 -1,-0.3 3,-0.2 -2,-0.1 0.504 116.8 43.9 -77.7 -3.4 54.2 88.6 66.2 69 69 A N H <45S+ 0 0 100 -3,-1.5 -2,-0.2 -7,-0.3 -1,-0.2 0.681 124.0 30.9-108.8 -31.2 55.4 85.5 64.4 70 70 A I H <5S+ 0 0 30 -4,-3.0 4,-0.3 -8,-0.3 -3,-0.2 0.883 133.9 16.6 -94.8 -47.7 52.8 85.2 61.7 71 71 A V T >X5S+ 0 0 0 -4,-1.8 3,-1.1 -5,-0.4 4,-1.1 0.931 115.1 57.0 -94.5 -57.8 51.8 88.8 60.9 72 72 A L H >>4 S+ 0 0 70 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 0.888 106.6 46.7 -46.2 -42.4 57.4 90.0 60.5 74 74 A L H X> S+ 0 0 53 -3,-1.1 4,-1.8 -4,-0.3 3,-1.5 0.797 100.4 66.8 -70.7 -29.2 55.8 90.8 57.1 75 75 A A H << S+ 0 0 0 -4,-1.1 -1,-0.2 -3,-0.9 32,-0.1 0.657 90.7 64.9 -67.2 -15.5 54.8 94.3 58.3 76 76 A K T << S+ 0 0 114 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.669 116.9 24.9 -81.3 -15.7 58.4 95.3 58.5 77 77 A E T <4 S+ 0 0 135 -3,-1.5 2,-0.3 -4,-0.2 -2,-0.2 0.526 127.9 25.9-121.3 -14.1 58.8 94.9 54.7 78 78 A N S < S- 0 0 35 -4,-1.8 2,-0.8 -76,-0.1 -76,-0.5 -0.857 85.0 -91.2-142.2 175.0 55.3 95.4 53.3 79 79 A D E -a 2 0A 38 -2,-0.3 -51,-2.3 -78,-0.2 -50,-1.2 -0.856 50.5-169.0 -94.1 112.1 51.9 97.0 54.1 80 80 A V E -ac 3 29A 0 -78,-2.6 -76,-3.0 -2,-0.8 2,-0.4 -0.855 10.3-157.5-109.2 139.4 50.0 94.4 55.9 81 81 A A E -ac 4 30A 0 -52,-2.6 -50,-3.8 -2,-0.4 2,-0.5 -0.916 4.2-162.1-116.6 142.1 46.3 94.4 56.8 82 82 A F E -ac 5 31A 0 -78,-2.9 -76,-2.1 -2,-0.4 2,-0.3 -0.987 18.2-155.6-120.8 115.6 44.6 92.5 59.6 83 83 A L E +ac 6 32A 0 -52,-3.1 -50,-2.1 -2,-0.5 -76,-0.2 -0.731 16.0 172.1 -98.9 144.6 40.8 92.2 59.1 84 84 A T E -a 7 0A 0 -78,-1.7 -76,-3.0 -2,-0.3 -75,-0.3 -0.942 36.1 -97.6-143.5 162.2 38.2 91.7 61.8 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.462 91.0 -11.6 -76.9 156.5 34.3 91.7 62.1 86 86 A G B S-E 9 0B 1 -77,-3.4 -77,-1.1 -79,-0.1 -78,-0.4 -0.211 128.5 -15.6 53.8-140.9 32.7 94.9 63.4 87 87 A D > - 0 0 0 446,-1.7 3,-1.6 -80,-0.2 25,-0.1 -0.849 66.5-132.9 -96.6 132.3 35.2 97.4 64.8 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 7,-0.1 0.736 101.6 42.7 -54.8 -30.2 38.7 95.8 65.5 89 89 A L T 3 S+ 0 0 11 5,-0.1 2,-0.6 4,-0.1 304,-0.2 0.140 90.6 101.1-107.4 20.4 39.1 97.3 69.0 90 90 A V S < S- 0 0 0 -3,-1.6 -3,-0.1 1,-0.2 3,-0.1 -0.919 101.8 -18.9-111.0 119.9 35.6 96.7 70.3 91 91 A A S S+ 0 0 44 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.891 117.3 95.0 55.0 41.2 34.9 93.8 72.6 92 92 A T S S- 0 0 23 -3,-0.2 -1,-0.2 441,-0.1 3,-0.2 -0.853 79.2-125.4-143.3 175.9 38.1 92.1 71.5 93 93 A T S > S+ 0 0 85 -2,-0.3 3,-1.2 1,-0.1 4,-0.3 0.161 76.7 111.6-113.0 17.7 41.6 92.1 73.0 94 94 A H G >> + 0 0 1 -6,-0.4 3,-2.1 1,-0.2 4,-0.7 0.728 56.1 80.6 -63.1 -23.5 43.3 93.3 69.7 95 95 A A G >4 S+ 0 0 18 1,-0.3 3,-1.4 -3,-0.2 4,-0.3 0.879 89.1 56.6 -50.1 -39.8 44.2 96.6 71.2 96 96 A E G X> S+ 0 0 60 -3,-1.2 4,-1.4 1,-0.3 3,-0.9 0.685 91.1 71.3 -66.3 -20.5 47.1 94.9 72.8 97 97 A L H <> S+ 0 0 2 -3,-2.1 4,-1.9 -4,-0.3 -1,-0.3 0.801 88.5 63.4 -68.8 -23.0 48.3 93.7 69.4 98 98 A R H S+ 0 0 4 -3,-0.9 4,-2.9 -4,-0.3 -1,-0.2 0.882 107.1 51.5 -77.3 -38.1 51.8 97.1 71.6 100 100 A R H X S+ 0 0 43 -4,-1.4 4,-0.6 1,-0.2 -2,-0.2 0.884 109.9 51.4 -62.9 -36.3 53.3 94.0 70.0 101 101 A A H ><>S+ 0 0 0 -4,-1.9 5,-2.5 2,-0.2 3,-0.7 0.916 110.2 48.6 -65.7 -43.1 53.5 96.0 66.8 102 102 A K H ><5S+ 0 0 102 -4,-1.6 3,-2.1 1,-0.2 -2,-0.2 0.938 108.2 52.0 -63.5 -47.2 55.3 98.8 68.6 103 103 A R H 3<5S+ 0 0 175 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.633 110.1 51.9 -70.0 -5.1 57.8 96.6 70.3 104 104 A A T <<5S- 0 0 39 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.320 120.7-106.9-107.9 7.3 58.6 95.1 66.9 105 105 A G T < 5S+ 0 0 50 -3,-2.1 2,-0.5 1,-0.2 -3,-0.2 0.881 76.0 133.9 70.3 39.2 59.2 98.5 65.3 106 106 A V < - 0 0 5 -5,-2.5 -1,-0.2 -8,-0.1 2,-0.2 -0.963 50.4-139.9-125.8 116.7 56.0 98.5 63.3 107 107 A E E -b 2 0A 136 -106,-0.8 -104,-2.4 -2,-0.5 2,-0.3 -0.514 24.5-155.3 -71.7 140.0 53.7 101.5 63.1 108 108 A S E -b 3 0A 17 -106,-0.2 2,-0.4 -2,-0.2 -104,-0.2 -0.898 10.3-163.8-121.2 150.8 50.1 100.5 63.3 109 109 A Y E -b 4 0A 50 -106,-2.5 -104,-3.6 -2,-0.3 2,-0.5 -0.991 10.3-143.1-134.0 141.4 46.9 102.3 62.0 110 110 A V E -b 5 0A 7 -2,-0.4 2,-0.6 -106,-0.2 -104,-0.2 -0.893 9.6-171.4-109.0 127.5 43.2 101.7 62.9 111 111 A I E -b 6 0A 3 -106,-3.5 -104,-2.1 -2,-0.5 -94,-0.1 -0.973 22.4-145.0-115.0 116.0 40.4 101.9 60.4 112 112 A H - 0 0 8 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.237 16.9-174.5 -77.3 167.6 37.0 101.7 62.1 113 113 A A - 0 0 0 -97,-0.1 268,-0.2 266,-0.1 -97,-0.1 -0.945 44.6 -58.5-153.0 165.3 33.8 100.1 60.9 114 114 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 -105,-0.2 -0.227 56.7-158.5 -52.0 135.8 30.2 99.9 62.1 115 115 A S >> - 0 0 0 264,-0.3 4,-2.2 -29,-0.2 3,-1.9 -0.941 28.1-130.6-122.9 144.0 30.0 98.2 65.5 116 116 A I H 3> S+ 0 0 0 -2,-0.4 4,-0.6 1,-0.3 -1,-0.1 0.792 107.2 69.7 -58.1 -26.5 27.2 96.5 67.3 117 117 A Y H 34 S+ 0 0 11 416,-0.3 -1,-0.3 1,-0.2 46,-0.0 0.756 111.7 27.3 -65.9 -24.3 28.1 98.7 70.3 118 118 A S H X4 S+ 0 0 0 -3,-1.9 3,-1.6 1,-0.1 -2,-0.2 0.643 108.5 72.4-108.3 -20.4 26.8 101.8 68.4 119 119 A A H >< S+ 0 0 0 -4,-2.2 3,-1.8 1,-0.3 -2,-0.2 0.551 72.3 87.5 -71.8 -5.1 24.3 100.0 66.2 120 120 A V G ><> + 0 0 0 -4,-0.6 3,-2.4 1,-0.3 5,-0.6 0.710 68.4 83.3 -65.1 -16.7 22.0 99.5 69.3 121 121 A G G X 5S+ 0 0 1 -3,-1.6 3,-1.7 1,-0.3 -1,-0.3 0.775 74.6 69.6 -56.5 -26.2 20.7 103.0 68.4 122 122 A I G < 5S+ 0 0 5 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.604 86.7 68.5 -69.4 -9.3 18.4 101.3 65.9 123 123 A T G < 5S- 0 0 0 -3,-2.4 -1,-0.3 2,-0.2 -2,-0.2 0.496 111.1-117.9 -85.9 -6.5 16.5 99.9 68.8 124 124 A G T < 5S+ 0 0 3 -3,-1.7 2,-0.4 1,-0.3 125,-0.2 0.470 72.7 131.0 84.3 -1.2 15.2 103.4 69.8 125 125 A L S - 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0 0 2 -3,-1.1 53,-0.2 -4,-0.4 3,-0.1 -0.601 63.5-146.5 -85.2 144.0 18.9 107.4 45.3 294 28 B D S S+ 0 0 92 51,-1.6 2,-0.4 -2,-0.3 52,-0.2 0.891 87.1 25.2 -72.7 -40.4 16.9 109.9 43.5 295 29 B Y E -p 346 0H 109 50,-1.7 52,-2.1 24,-0.1 2,-0.5 -0.968 66.7-163.5-128.8 143.7 17.3 112.5 46.2 296 30 B V E +pq 347 321H 6 24,-0.6 26,-2.0 -2,-0.4 2,-0.2 -0.952 9.4 177.8-131.7 115.0 19.9 113.0 48.9 297 31 B F E -pq 348 322H 6 50,-3.4 52,-2.5 -2,-0.5 2,-0.3 -0.639 5.0-176.7-105.7 166.5 19.5 115.1 52.0 298 32 B A E -pq 349 323H 0 24,-1.5 26,-2.4 50,-0.2 2,-0.3 -0.978 13.1-149.2-160.2 152.6 22.1 115.6 54.8 299 33 B E E + q 0 324H 0 50,-1.8 26,-0.1 -2,-0.3 24,-0.0 -0.936 12.3 178.6-127.0 151.6 22.3 117.3 58.1 300 34 B F + 0 0 35 24,-0.7 25,-0.1 -2,-0.3 26,-0.1 -0.109 59.7 90.5-143.8 39.1 25.3 118.8 59.9 301 35 B Y S S+ 0 0 10 23,-0.1 135,-0.5 135,-0.1 136,-0.1 0.668 83.8 53.9-107.0 -25.3 24.0 120.3 63.1 302 36 B T S S- 0 0 47 1,-0.3 2,-0.3 133,-0.1 -2,-0.1 0.749 131.3 -20.7 -78.3 -23.5 24.4 117.3 65.4 303 37 B S - 0 0 46 49,-0.0 2,-0.3 132,-0.0 -1,-0.3 -0.971 65.4-119.9-172.7 164.2 28.1 117.1 64.3 304 38 B L - 0 0 9 -2,-0.3 2,-1.0 -3,-0.1 3,-0.1 -0.852 15.8-130.8-117.8 156.3 30.5 118.1 61.7 305 39 B M > + 0 0 12 -2,-0.3 3,-2.2 1,-0.1 -28,-0.1 -0.691 31.8 175.0 -99.2 78.7 32.7 116.2 59.3 306 40 B A T 3 S+ 0 0 41 -2,-1.0 -1,-0.1 1,-0.3 -28,-0.1 0.647 71.3 64.8 -62.0 -14.4 35.9 118.2 60.1 307 41 B G T 3 S+ 0 0 16 -30,-2.0 -1,-0.3 -31,-0.1 2,-0.2 0.447 114.5 12.7 -89.3 0.3 38.0 115.9 57.9 308 42 B T S < S- 0 0 15 -3,-2.2 2,-0.3 -31,-0.4 -3,-0.1 -0.818 71.5-113.6-154.0-168.2 36.1 117.0 54.7 309 43 B T > - 0 0 71 -2,-0.2 4,-1.6 1,-0.1 5,-0.1 -0.868 33.1-106.3-135.4 170.3 33.7 119.4 53.1 310 44 B L H > S+ 0 0 69 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.934 118.6 56.7 -63.8 -44.2 30.2 119.3 51.6 311 45 B G H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.927 105.2 48.5 -52.1 -53.7 31.8 119.5 48.1 312 46 B R H > S+ 0 0 135 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.868 110.3 51.9 -57.4 -39.1 34.0 116.5 48.5 313 47 B I H X S+ 0 0 5 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.899 110.7 48.7 -66.2 -38.0 31.0 114.4 49.8 314 48 B Q H X>S+ 0 0 48 -4,-2.3 4,-2.9 2,-0.2 5,-0.8 0.883 109.8 51.4 -68.4 -37.5 29.0 115.5 46.8 315 49 B K H <5S+ 0 0 184 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.944 113.4 45.4 -63.5 -45.9 31.8 114.6 44.4 316 50 B L H <5S+ 0 0 49 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.909 119.1 40.2 -63.9 -45.1 32.1 111.1 46.0 317 51 B I H <5S- 0 0 4 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.859 96.3-140.3 -73.7 -36.2 28.4 110.5 46.0 318 52 B G T <5 + 0 0 57 -4,-2.9 2,-0.3 1,-0.3 -3,-0.2 0.807 64.6 102.9 79.0 29.8 27.8 112.0 42.6 319 53 B K S - 0 0 58 -2,-0.4 4,-2.0 -26,-0.1 5,-0.2 -0.259 35.9 -96.3 -81.3 173.6 19.0 122.7 59.3 326 60 B R H > S+ 0 0 110 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.919 128.0 47.4 -57.4 -43.7 18.0 121.6 62.8 327 61 B E H >>S+ 0 0 127 1,-0.2 5,-1.8 2,-0.2 4,-1.7 0.850 105.5 57.9 -67.3 -35.3 14.6 123.1 62.3 328 62 B D H 45S+ 0 0 37 3,-0.2 7,-0.2 2,-0.1 -1,-0.2 0.927 118.4 33.7 -59.6 -42.6 14.2 121.4 58.9 329 63 B V H X5S+ 0 0 1 -4,-2.0 4,-1.2 3,-0.2 -2,-0.2 0.984 122.0 41.9 -76.0 -64.2 14.8 118.1 60.6 330 64 B E H <5S+ 0 0 78 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.1 0.854 133.3 17.0 -55.0 -43.0 13.2 118.5 64.0 331 65 B L T <5S+ 0 0 103 -4,-1.7 3,-0.3 -5,-0.3 -3,-0.2 0.890 135.1 27.3 -98.9 -50.7 10.1 120.3 62.9 332 66 B N T >>S+ 0 0 0 -4,-1.2 4,-1.8 1,-0.3 5,-1.6 0.827 81.4 53.8 -46.3 -35.1 11.2 116.6 58.2 334 68 B E H 345S+ 0 0 109 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.680 109.9 44.9 -76.1 -18.7 7.8 115.4 57.1 335 69 B N H <45S+ 0 0 104 -3,-2.5 -1,-0.2 -7,-0.2 -2,-0.2 0.468 124.3 32.3-100.4 -6.9 7.3 118.4 54.7 336 70 B I H <5S+ 0 0 22 -4,-1.2 4,-0.4 -3,-0.4 -2,-0.2 0.774 130.5 18.4-114.2 -51.2 10.7 118.2 53.2 337 71 B V T X5S+ 0 0 0 -4,-1.8 4,-1.5 -5,-0.3 -3,-0.2 0.886 116.5 55.4 -93.7 -47.3 12.0 114.7 53.1 338 72 B L H >> S+ 0 0 62 0, 0.0 3,-0.9 0, 0.0 4,-0.5 0.930 110.3 42.0 -51.3 -51.0 7.0 113.6 50.5 340 74 B L H >> S+ 0 0 52 -4,-0.4 4,-1.1 1,-0.3 3,-0.8 0.816 110.0 57.9 -65.0 -32.8 9.7 112.8 48.0 341 75 B A H 3< S+ 0 0 0 -4,-1.5 -1,-0.3 1,-0.2 32,-0.2 0.652 94.5 69.3 -73.0 -13.5 10.4 109.5 49.7 342 76 B K H << S+ 0 0 107 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.807 117.9 17.6 -73.9 -29.3 6.8 108.6 49.1 343 77 B E H << S+ 0 0 159 -3,-0.8 2,-0.2 -4,-0.5 -2,-0.2 0.349 130.3 31.9-124.5 4.3 7.4 108.4 45.3 344 78 B N S < S- 0 0 47 -4,-1.1 -76,-1.4 -5,-0.1 2,-0.6 -0.811 86.5 -87.5-145.5-175.0 11.2 108.0 45.1 345 79 B D E -n 268 0H 56 -2,-0.2 -50,-1.7 -78,-0.2 -51,-1.6 -0.928 48.3-174.0-105.0 118.0 14.3 106.6 46.8 346 80 B V E -np 269 295H 0 -78,-2.6 -76,-3.1 -2,-0.6 2,-0.4 -0.867 14.5-153.7-117.4 149.2 15.7 109.1 49.3 347 81 B A E -np 270 296H 0 -52,-2.1 -50,-3.4 -2,-0.3 2,-0.6 -0.956 1.7-162.9-120.8 138.0 18.8 109.2 51.4 348 82 B F E -np 271 297H 0 -78,-3.2 -76,-2.1 -2,-0.4 2,-0.3 -0.952 17.9-156.7-120.3 106.0 19.3 111.1 54.7 349 83 B L E +np 272 298H 0 -52,-2.5 -50,-1.8 -2,-0.6 -76,-0.2 -0.656 14.5 177.3 -87.0 137.6 23.0 111.4 55.5 350 84 B T E -n 273 0H 2 -78,-2.0 -76,-3.5 -2,-0.3 -75,-0.5 -0.996 35.1-103.0-139.7 146.4 24.2 111.9 59.1 351 85 B P S S- 0 0 11 0, 0.0 -75,-0.2 0, 0.0 -46,-0.1 -0.283 91.0 -7.3 -60.7 151.4 27.7 112.2 60.6 352 86 B G B S-R 275 0I 13 -77,-3.2 -77,-1.4 -79,-0.1 29,-0.2 -0.318 122.9 -14.8 65.0-138.8 28.7 109.0 62.4 353 87 B D S > S- 0 0 5 -80,-0.2 3,-1.1 -79,-0.1 4,-0.4 -0.847 75.3-111.7-103.0 135.1 26.1 106.2 62.9 354 88 B P T 3 S+ 0 0 1 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.318 98.8 27.7 -64.9 151.9 22.4 107.0 62.3 355 89 B L T 3 S+ 0 0 7 2,-0.1 -228,-0.3 -233,-0.1 -231,-0.1 0.647 88.3 101.5 70.8 15.7 20.2 107.0 65.4 356 90 B V < + 0 0 25 -3,-1.1 2,-0.4 -230,-0.1 -229,-0.2 0.765 59.9 88.2 -89.8 -35.6 22.9 107.9 67.8 357 91 B A S >> S- 0 0 24 -4,-0.4 3,-1.9 1,-0.2 4,-0.7 -0.504 92.5-126.0 -57.9 115.2 21.6 111.4 67.8 358 92 B T T 34 S+ 0 0 59 -2,-0.4 4,-0.2 1,-0.3 -1,-0.2 0.735 103.9 40.9 -40.0 -32.7 19.0 111.2 70.6 359 93 B T T >> S+ 0 0 61 1,-0.2 3,-0.8 2,-0.1 4,-0.5 0.670 92.9 80.4 -97.9 -17.0 16.2 112.6 68.4 360 94 B H G X4 S+ 0 0 3 -3,-1.9 3,-1.4 1,-0.2 4,-0.5 0.833 81.0 66.8 -61.1 -33.7 16.9 110.8 65.0 361 95 B A G >< S+ 0 0 11 -4,-0.7 3,-1.6 1,-0.3 4,-0.5 0.873 93.7 60.4 -56.0 -37.0 15.2 107.5 66.1 362 96 B E G X> S+ 0 0 58 -3,-0.8 4,-1.8 1,-0.3 3,-1.1 0.765 88.9 71.6 -63.1 -26.4 11.8 109.3 66.2 363 97 B L H S+ 0 0 26 -3,-1.6 4,-1.7 -4,-0.5 -1,-0.3 0.797 103.0 51.3 -74.9 -26.8 11.6 106.5 61.7 365 99 B I H <> S+ 0 0 3 -3,-1.1 4,-1.8 -4,-0.5 -2,-0.2 0.898 107.2 52.3 -74.6 -40.1 8.2 106.8 63.4 366 100 B R H X S+ 0 0 45 -4,-1.8 4,-0.7 1,-0.2 -2,-0.2 0.896 108.2 53.2 -61.9 -37.5 7.4 109.8 61.3 367 101 B A H ><>S+ 0 0 0 -4,-1.8 5,-2.4 1,-0.2 3,-1.1 0.944 105.9 52.1 -59.5 -49.2 8.2 107.8 58.3 368 102 B K H ><5S+ 0 0 100 -4,-1.7 3,-1.3 1,-0.3 -1,-0.2 0.864 106.9 51.4 -57.6 -39.0 5.9 105.0 59.2 369 103 B R H 3<5S+ 0 0 162 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.667 107.1 55.8 -76.9 -11.9 2.9 107.2 59.7 370 104 B A T <<5S- 0 0 22 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.372 119.0-110.4 -94.6 2.4 3.6 108.7 56.3 371 105 B G T < 5S+ 0 0 43 -3,-1.3 2,-0.4 1,-0.3 -3,-0.2 0.648 76.3 135.5 80.2 10.6 3.4 105.2 54.6 372 106 B V < - 0 0 6 -5,-2.4 -1,-0.3 -6,-0.2 2,-0.2 -0.802 48.8-141.4 -97.9 135.0 7.2 105.4 54.0 373 107 B E E -o 268 0H 89 -106,-1.8 -104,-2.4 -2,-0.4 2,-0.3 -0.589 20.4-160.6 -85.6 154.7 9.4 102.4 54.7 374 108 B S E -o 269 0H 14 -2,-0.2 2,-0.4 -106,-0.2 -104,-0.2 -0.997 11.2-169.2-141.4 144.5 12.9 103.1 56.1 375 109 B Y E -o 270 0H 45 -106,-2.0 -104,-2.7 -2,-0.3 2,-0.5 -0.977 16.9-135.0-132.3 146.0 16.1 101.2 56.3 376 110 B V E -o 271 0H 6 -2,-0.4 2,-0.6 -164,-0.3 -104,-0.2 -0.884 10.6-167.4-107.5 127.1 19.3 102.0 58.3 377 111 B I E -o 272 0H 2 -106,-3.1 -104,-2.1 -2,-0.5 -94,-0.1 -0.939 24.6-141.3-111.6 109.2 22.8 101.8 56.9 378 112 B H + 0 0 3 -2,-0.6 -95,-0.3 -106,-0.2 -92,-0.2 -0.093 22.2 177.6 -68.5 165.7 25.3 102.0 59.7 379 113 B A - 0 0 0 -266,-0.1 -264,-0.3 -25,-0.1 -105,-0.1 -0.956 43.9 -66.2-159.4 161.7 28.7 103.7 59.9 380 114 B P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.301 48.4-164.1 -60.8 137.2 31.4 104.2 62.6 381 115 B S >> - 0 0 5 -268,-0.2 4,-2.3 -29,-0.2 3,-1.3 -0.854 33.1-117.5-118.9 153.5 30.4 106.3 65.6 382 116 B I H 3> S+ 0 0 30 -2,-0.3 4,-1.4 1,-0.3 5,-0.1 0.719 111.2 73.5 -64.3 -17.4 32.7 107.9 68.1 383 117 B Y H 34 S+ 0 0 9 1,-0.2 -1,-0.3 2,-0.2 46,-0.0 0.848 109.6 26.8 -64.3 -35.2 30.9 105.6 70.6 384 118 B S H X4 S+ 0 0 0 -3,-1.3 3,-1.8 2,-0.1 -2,-0.2 0.788 114.3 65.1 -95.7 -33.5 32.7 102.5 69.2 385 119 B A H >< S+ 0 0 0 -4,-2.3 3,-3.0 1,-0.3 4,-0.2 0.744 80.5 78.3 -62.1 -25.8 35.8 104.3 68.0 386 120 B V G ><>S+ 0 0 1 -4,-1.4 3,-2.6 1,-0.3 5,-0.5 0.703 72.5 86.1 -58.2 -13.7 36.9 105.4 71.5 387 121 B G G X 5S+ 0 0 2 -3,-1.8 3,-1.3 1,-0.3 -1,-0.3 0.685 72.2 72.5 -59.4 -13.7 38.0 101.8 71.6 388 122 B I G < 5S+ 0 0 4 -3,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.684 81.3 70.7 -76.2 -13.4 41.2 103.2 70.0 389 123 B T G < 5S- 0 0 0 -3,-2.6 -1,-0.3 -4,-0.2 -2,-0.2 0.563 111.5-119.7 -75.9 -8.8 42.0 104.7 73.4 390 124 B G T < 5S+ 0 0 4 -3,-1.3 2,-0.3 1,-0.3 125,-0.2 0.436 71.8 131.2 84.6 -2.4 42.7 101.1 74.6 391 125 B L < - 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