==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-AUG-04 1WNG . COMPND 2 MOLECULE: PROBABLE DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR N.KUNISHIMA,K.SHIMIZU,RIKEN STRUCTURAL GENOMICS/PROTEOMICS . 531 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 72.5 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 . 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 . 39 7.3 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 . 135 25.4 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 4 1 1 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 3 3 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 0 158 0, 0.0 106,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -28.3 55.9 97.8 55.3 2 2 A V E -ab 79 107A 10 76,-0.6 78,-2.9 104,-0.1 2,-0.4 -0.882 360.0-143.2-134.4 161.3 52.6 97.9 57.1 3 3 A L E -ab 80 108A 0 104,-2.3 106,-2.2 -2,-0.3 2,-0.4 -0.990 17.5-160.7-122.9 127.9 49.8 95.9 58.7 4 4 A Y E -ab 81 109A 34 76,-2.9 78,-2.7 -2,-0.4 2,-0.7 -0.920 9.6-154.7-111.3 131.3 46.1 96.9 58.3 5 5 A F E -ab 82 110A 0 104,-3.0 106,-3.3 -2,-0.4 2,-0.5 -0.929 25.7-175.6-101.7 112.5 43.3 95.7 60.6 6 6 A I E -ab 83 111A 0 76,-2.6 78,-1.5 -2,-0.7 2,-0.2 -0.949 17.6-142.5-119.5 124.3 40.2 95.9 58.4 7 7 A G E -a 84 0A 0 104,-2.2 10,-0.5 -2,-0.5 80,-0.2 -0.542 3.6-160.3 -80.9 146.7 36.7 95.3 59.5 8 8 A L - 0 0 3 76,-2.7 7,-0.3 78,-0.4 3,-0.2 0.496 39.0-128.9-103.4 -7.7 34.3 93.5 57.2 9 9 A G B -E 86 0B 1 77,-1.6 77,-3.5 75,-0.4 -1,-0.3 -0.347 32.7 -49.3 96.3-174.8 31.1 94.6 58.8 10 10 A L S S- 0 0 2 75,-0.2 30,-0.4 5,-0.2 -1,-0.1 0.847 110.1 -6.8 -73.8 -45.4 27.9 93.0 60.1 11 11 A Y S S+ 0 0 54 1,-0.3 30,-2.4 28,-0.2 31,-0.3 0.747 112.2 15.8-128.0 -49.3 26.4 90.6 57.5 12 12 A D S > S- 0 0 16 29,-0.2 3,-2.3 28,-0.1 -1,-0.3 -0.797 78.8 -91.0-130.5 175.3 27.8 90.5 54.0 13 13 A E G > S+ 0 0 36 1,-0.3 3,-0.9 -2,-0.2 271,-0.2 0.707 118.2 64.5 -58.8 -21.4 30.9 91.4 52.0 14 14 A R G 3 S+ 0 0 67 1,-0.2 271,-2.8 270,-0.1 272,-0.3 0.494 81.0 80.3 -82.9 0.4 29.4 94.7 51.0 15 15 A D G < + 0 0 2 -3,-2.3 -1,-0.2 -7,-0.3 -5,-0.2 0.450 69.5 102.8 -83.3 -0.3 29.4 95.8 54.7 16 16 A I S < S- 0 0 1 -3,-0.9 268,-2.6 97,-0.1 269,-0.3 -0.519 83.4-107.8 -76.7 149.7 33.1 96.7 54.4 17 17 A T B > -F 283 0C 1 -10,-0.5 4,-2.3 95,-0.4 266,-0.3 -0.477 20.7-117.2 -78.8 155.1 33.8 100.4 54.0 18 18 A V H > S+ 0 0 12 264,-2.7 4,-2.6 1,-0.2 5,-0.2 0.889 118.5 55.3 -56.7 -36.8 34.9 101.8 50.7 19 19 A K H > S+ 0 0 15 261,-2.6 4,-2.1 263,-0.4 -1,-0.2 0.950 107.9 46.9 -59.9 -50.6 38.1 102.8 52.4 20 20 A G H > S+ 0 0 0 260,-0.3 4,-2.5 92,-0.2 -1,-0.2 0.850 112.8 49.8 -61.7 -36.6 38.8 99.3 53.6 21 21 A L H X S+ 0 0 10 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.962 110.0 48.3 -68.6 -51.1 38.0 97.8 50.2 22 22 A E H X S+ 0 0 61 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.874 116.4 45.0 -58.0 -36.9 40.3 100.1 48.2 23 23 A I H >< S+ 0 0 28 -4,-2.1 3,-0.9 -5,-0.2 4,-0.5 0.935 112.5 49.6 -72.7 -45.9 43.1 99.5 50.7 24 24 A A H >< S+ 0 0 0 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.896 104.1 60.8 -58.8 -41.0 42.6 95.7 50.8 25 25 A K H 3< S+ 0 0 78 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.8 44.8 -56.6 -31.0 42.6 95.6 47.0 26 26 A K T << S+ 0 0 150 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.413 88.8 108.9 -96.5 -0.4 46.2 97.0 47.0 27 27 A C < - 0 0 0 -3,-1.5 53,-0.2 -4,-0.5 3,-0.1 -0.386 63.1-141.4 -75.5 156.6 47.7 94.8 49.7 28 28 A D S S+ 0 0 79 51,-2.4 2,-0.4 1,-0.3 52,-0.2 0.840 87.5 24.9 -84.8 -37.7 50.2 92.1 48.9 29 29 A Y E -c 80 0A 108 50,-1.6 52,-2.3 24,-0.1 2,-0.5 -0.995 66.9-164.0-132.4 135.0 48.9 89.6 51.4 30 30 A V E +cd 81 55A 6 24,-0.6 26,-2.4 -2,-0.4 2,-0.3 -0.970 11.2 176.2-124.0 118.9 45.4 89.3 52.9 31 31 A F E +cd 82 56A 6 50,-3.0 52,-3.0 -2,-0.5 2,-0.3 -0.722 5.4 178.9-111.6 166.4 44.7 87.3 56.1 32 32 A A E -cd 83 57A 0 24,-1.9 26,-3.4 50,-0.3 2,-0.4 -0.989 20.1-148.5-162.9 161.3 41.5 86.9 58.0 33 33 A E E - d 0 58A 0 50,-1.8 26,-0.1 -2,-0.3 24,-0.0 -0.989 7.5-177.6-135.5 141.8 39.7 85.3 60.9 34 34 A F + 0 0 60 24,-0.5 5,-0.1 -2,-0.4 50,-0.1 -0.118 62.5 88.5-131.9 37.3 36.1 84.3 61.1 35 35 A Y S S+ 0 0 16 23,-0.2 135,-0.4 1,-0.1 3,-0.1 0.615 74.5 65.7-108.3 -16.6 35.8 83.0 64.6 36 36 A T S S- 0 0 12 1,-0.1 2,-0.3 133,-0.1 -1,-0.1 0.712 117.9 -7.4 -78.9 -20.5 35.0 86.2 66.6 37 37 A S S S- 0 0 4 496,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.955 70.7-105.2-160.8 177.2 31.6 86.6 64.8 38 38 A L - 0 0 33 -2,-0.3 2,-1.0 -28,-0.1 -3,-0.1 -0.966 11.4-161.7-122.1 124.5 29.4 85.2 62.1 39 39 A M > - 0 0 17 -2,-0.5 3,-0.8 1,-0.1 -28,-0.2 -0.862 15.4-177.8-101.3 97.0 28.7 86.9 58.7 40 40 A A T 3 + 0 0 40 -2,-1.0 -28,-0.1 -30,-0.4 -1,-0.1 0.485 69.2 57.1 -77.4 -4.5 25.5 85.1 57.7 41 41 A G T 3 S+ 0 0 18 -30,-2.4 2,-0.2 -31,-0.1 -1,-0.2 0.236 105.2 33.7-114.8 17.2 25.1 86.8 54.3 42 42 A T < - 0 0 19 -3,-0.8 2,-0.3 -31,-0.3 3,-0.1 -0.788 63.4-134.4-148.6-170.4 28.3 86.0 52.4 43 43 A T > - 0 0 78 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.947 35.3-101.3-148.8 165.4 31.0 83.5 52.0 44 44 A L H > S+ 0 0 67 -2,-0.3 4,-3.2 1,-0.2 5,-0.2 0.915 121.5 56.1 -56.4 -42.9 34.8 83.5 51.8 45 45 A G H > S+ 0 0 42 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.888 106.2 48.2 -57.3 -43.1 34.5 83.2 48.0 46 46 A R H > S+ 0 0 144 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.884 113.2 47.8 -67.2 -37.1 32.4 86.3 47.7 47 47 A I H X S+ 0 0 3 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.924 112.7 49.0 -68.6 -43.5 34.8 88.3 49.9 48 48 A Q H X>S+ 0 0 58 -4,-3.2 4,-2.5 1,-0.2 5,-0.9 0.935 111.2 50.0 -60.1 -45.6 37.8 87.0 47.9 49 49 A K H <5S+ 0 0 181 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.918 111.8 48.3 -59.0 -45.3 36.0 88.0 44.7 50 50 A L H <5S+ 0 0 49 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.912 118.7 38.0 -62.7 -45.3 35.3 91.5 46.0 51 51 A I H <5S- 0 0 4 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.725 98.9-136.4 -80.7 -21.8 38.8 92.1 47.2 52 52 A G T <5 + 0 0 59 -4,-2.5 2,-0.3 -5,-0.3 -3,-0.2 0.779 68.0 103.3 71.5 26.7 40.5 90.4 44.3 53 53 A K S - 0 0 35 -2,-0.3 4,-2.2 -26,-0.1 5,-0.2 -0.374 34.4 -99.2 -87.4 171.6 42.2 79.9 63.4 60 60 A R H > S+ 0 0 108 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.877 127.1 49.1 -59.8 -36.2 41.9 81.3 66.9 61 61 A E H >>S+ 0 0 117 2,-0.2 4,-2.3 1,-0.2 5,-1.1 0.900 106.4 55.2 -70.0 -40.9 45.1 79.4 67.7 62 62 A D H >5S+ 0 0 43 3,-0.2 4,-1.1 2,-0.2 7,-0.2 0.935 117.9 36.2 -56.2 -46.3 46.9 80.8 64.7 63 63 A V H X5S+ 0 0 1 -4,-2.2 4,-1.7 3,-0.2 5,-0.2 0.992 121.4 40.9 -69.7 -65.7 46.1 84.3 65.8 64 64 A E H <5S+ 0 0 76 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.839 131.6 25.3 -55.3 -38.5 46.4 84.1 69.6 65 65 A L H <5S+ 0 0 100 -4,-2.3 -3,-0.2 -5,-0.3 -1,-0.2 0.837 136.2 22.5 -97.4 -37.4 49.5 81.9 69.5 66 66 A N H >XS+ 0 0 0 -4,-1.7 4,-2.0 1,-0.3 5,-1.6 0.921 85.9 48.9 -56.9 -42.6 50.1 86.0 64.9 68 68 A E H 345S+ 0 0 74 -5,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.551 114.9 45.4 -74.4 -6.4 53.7 87.2 65.1 69 69 A N H <45S+ 0 0 102 -3,-1.5 -2,-0.2 -7,-0.2 -1,-0.2 0.664 124.2 29.3-106.7 -24.0 54.9 84.0 63.2 70 70 A I H <5S+ 0 0 27 -4,-2.3 4,-0.3 -8,-0.2 -3,-0.2 0.839 132.8 20.0-102.7 -46.7 52.3 83.9 60.5 71 71 A V T >X5S+ 0 0 0 -4,-2.0 4,-1.4 -5,-0.4 3,-0.8 0.937 116.1 54.1 -92.0 -57.1 51.3 87.6 59.8 72 72 A L H 3>4 S+ 0 0 55 0, 0.0 3,-0.9 0, 0.0 4,-0.3 0.926 108.2 43.3 -53.9 -44.7 56.9 88.5 59.3 74 74 A L H X> S+ 0 0 50 -3,-0.8 3,-1.7 -4,-0.3 4,-1.2 0.834 103.4 65.4 -68.7 -34.9 55.4 89.3 55.9 75 75 A A H 3< S+ 0 0 0 -4,-1.4 -1,-0.2 1,-0.3 32,-0.2 0.625 90.7 68.3 -64.4 -11.9 54.3 92.8 57.1 76 76 A K T << S+ 0 0 99 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.707 117.4 19.0 -81.1 -20.0 57.9 93.7 57.4 77 77 A E T <4 S+ 0 0 153 -3,-1.7 2,-0.3 -4,-0.3 -2,-0.2 0.318 128.2 39.7-129.2 3.4 58.5 93.6 53.6 78 78 A N S < S- 0 0 42 -4,-1.2 2,-0.7 -76,-0.1 -76,-0.6 -0.918 83.7 -97.3-147.3 170.5 54.9 93.9 52.3 79 79 A D E -a 2 0A 53 -2,-0.3 -51,-2.4 -78,-0.2 -50,-1.6 -0.859 49.9-173.6 -93.4 115.7 51.6 95.6 52.8 80 80 A V E -ac 3 29A 0 -78,-2.9 -76,-2.9 -2,-0.7 2,-0.3 -0.914 13.4-160.4-118.8 143.1 49.5 93.2 54.7 81 81 A A E -ac 4 30A 0 -52,-2.3 -50,-3.0 -2,-0.4 2,-0.5 -0.895 5.3-159.5-119.8 149.5 45.8 93.2 55.8 82 82 A F E -ac 5 31A 0 -78,-2.7 -76,-2.6 -2,-0.3 2,-0.3 -0.972 17.1-158.1-128.8 110.7 44.0 91.3 58.5 83 83 A L E +ac 6 32A 0 -52,-3.0 -50,-1.8 -2,-0.5 -76,-0.2 -0.668 15.1 171.2 -93.9 147.4 40.3 91.0 58.0 84 84 A T E -a 7 0A 0 -78,-1.5 -76,-2.7 -2,-0.3 -75,-0.4 -0.982 37.9 -95.8-148.7 154.9 37.7 90.4 60.7 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.270 91.5 -10.3 -66.6 163.0 33.9 90.4 60.9 86 86 A G B S-E 9 0B 0 -77,-3.5 -77,-1.6 -79,-0.1 -78,-0.4 -0.122 129.5 -14.2 47.7-138.6 32.3 93.6 62.2 87 87 A D > - 0 0 0 446,-1.7 3,-1.8 -80,-0.2 25,-0.1 -0.853 66.6-134.2 -96.7 128.2 34.8 96.1 63.7 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.692 101.2 41.3 -53.7 -24.6 38.2 94.4 64.3 89 89 A L T 3 S+ 0 0 9 5,-0.1 2,-0.6 444,-0.1 304,-0.3 0.193 89.8 100.4-113.0 16.3 38.6 95.9 67.8 90 90 A V S < S- 0 0 0 -3,-1.8 -3,-0.1 1,-0.2 3,-0.1 -0.908 103.3 -18.4-107.7 119.5 35.1 95.5 69.2 91 91 A A S S+ 0 0 44 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.841 117.2 97.9 57.4 33.5 34.4 92.6 71.6 92 92 A T S S- 0 0 22 -3,-0.2 -1,-0.3 441,-0.1 3,-0.2 -0.809 78.9-128.6-134.6 173.4 37.6 90.9 70.3 93 93 A T S > S+ 0 0 87 -2,-0.3 3,-1.1 1,-0.1 4,-0.3 0.108 75.1 115.0-112.3 19.0 41.0 90.9 72.0 94 94 A H T > + 0 0 0 -6,-0.4 3,-1.5 1,-0.2 4,-0.5 0.700 54.6 78.1 -62.7 -22.8 42.6 92.0 68.7 95 95 A A T >> S+ 0 0 17 1,-0.3 3,-2.0 -3,-0.2 4,-0.5 0.895 87.8 59.7 -55.2 -39.6 43.8 95.3 70.1 96 96 A E H X> S+ 0 0 58 -3,-1.1 4,-1.4 1,-0.3 3,-1.1 0.776 91.0 70.1 -60.0 -25.9 46.6 93.5 71.8 97 97 A L H <> S+ 0 0 3 -3,-1.5 4,-1.7 -4,-0.3 -1,-0.3 0.737 89.0 62.7 -65.5 -20.5 47.8 92.4 68.4 98 98 A R H <> S+ 0 0 25 -3,-2.0 4,-2.1 -4,-0.5 -1,-0.3 0.788 99.4 54.1 -73.6 -26.7 48.8 96.0 67.7 99 99 A I H <>S+ 0 0 0 -4,-1.7 5,-3.0 2,-0.2 3,-0.5 0.949 111.0 46.9 -61.5 -48.1 53.0 94.6 65.7 102 102 A K H ><5S+ 0 0 97 -4,-2.1 3,-3.4 1,-0.2 -2,-0.2 0.973 110.3 49.9 -57.2 -58.8 54.8 97.5 67.4 103 103 A R H 3<5S+ 0 0 162 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.701 110.1 54.4 -55.8 -17.8 57.3 95.3 69.2 104 104 A A T <<5S- 0 0 30 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.330 120.7-109.8 -97.2 5.1 58.0 93.6 65.9 105 105 A G T < 5S+ 0 0 67 -3,-3.4 2,-0.5 1,-0.2 -3,-0.2 0.771 75.1 134.7 73.1 26.6 58.8 96.9 64.2 106 106 A V < - 0 0 3 -5,-3.0 -1,-0.2 -6,-0.2 2,-0.2 -0.935 50.6-138.6-115.1 119.7 55.6 96.9 62.1 107 107 A E E -b 2 0A 129 -106,-0.8 -104,-2.3 -2,-0.5 2,-0.3 -0.515 24.7-161.3 -71.9 137.5 53.4 100.0 61.8 108 108 A S E -b 3 0A 13 -106,-0.2 2,-0.3 -2,-0.2 -104,-0.2 -0.928 10.5-167.8-125.2 149.9 49.7 99.1 62.0 109 109 A Y E -b 4 0A 64 -106,-2.2 -104,-3.0 -2,-0.3 2,-0.5 -0.957 13.6-137.7-132.8 151.0 46.5 101.0 60.9 110 110 A V E -b 5 0A 8 -2,-0.3 2,-0.6 -106,-0.2 -104,-0.2 -0.937 9.8-168.7-117.9 129.7 42.9 100.4 61.7 111 111 A I E -b 6 0A 3 -106,-3.3 -104,-2.2 -2,-0.5 -94,-0.1 -0.970 22.4-143.9-114.3 116.9 40.0 100.6 59.3 112 112 A H - 0 0 9 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.225 17.3-174.9 -77.0 167.4 36.6 100.5 61.0 113 113 A A - 0 0 0 266,-0.1 268,-0.3 -97,-0.1 266,-0.1 -0.956 44.1 -60.3-154.1 163.6 33.4 98.8 59.9 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.226 57.2-158.1 -51.3 136.7 29.7 98.6 61.1 115 115 A S >> - 0 0 0 264,-0.3 4,-2.6 -29,-0.2 3,-0.9 -0.915 27.8-131.4-121.6 148.4 29.6 97.0 64.5 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-1.2 1,-0.2 -1,-0.1 0.801 106.1 70.5 -64.7 -26.2 26.8 95.2 66.4 117 117 A Y H 34 S+ 0 0 1 416,-0.2 -1,-0.2 1,-0.2 -26,-0.0 0.849 114.3 22.8 -60.5 -35.7 27.7 97.4 69.3 118 118 A S H X4 S+ 0 0 0 -3,-0.9 3,-2.2 1,-0.1 -2,-0.2 0.699 109.7 74.3-102.2 -26.0 26.3 100.5 67.5 119 119 A A H >< S+ 0 0 0 -4,-2.6 3,-2.6 1,-0.3 -2,-0.2 0.755 75.7 82.5 -58.7 -22.6 24.0 98.7 65.2 120 120 A V G ><> + 0 0 0 -4,-1.2 3,-2.2 1,-0.3 5,-0.5 0.660 68.0 85.7 -57.8 -11.9 21.7 98.1 68.2 121 121 A G G X 5S+ 0 0 1 -3,-2.2 3,-1.7 1,-0.3 -1,-0.3 0.791 73.9 71.0 -59.7 -24.2 20.5 101.7 67.4 122 122 A I G < 5S+ 0 0 4 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.612 83.0 70.1 -69.3 -10.0 18.1 100.0 65.0 123 123 A T G < 5S- 0 0 0 -3,-2.2 -1,-0.3 2,-0.2 -2,-0.2 0.607 112.3-116.9 -81.0 -11.5 16.1 98.6 68.0 124 124 A G T < 5S+ 0 0 3 -3,-1.7 2,-0.3 1,-0.4 125,-0.2 0.323 73.6 130.8 93.2 -8.8 15.0 102.2 68.8 125 125 A L < - 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0 0 1 -4,-0.8 53,-0.2 -3,-0.7 3,-0.1 -0.420 65.3-144.0 -72.9 147.5 18.4 106.0 44.4 294 28 B D S S+ 0 0 82 51,-2.2 2,-0.4 1,-0.2 52,-0.2 0.807 87.3 25.7 -78.7 -31.4 16.4 108.6 42.4 295 29 B Y E -p 346 0H 106 50,-1.4 52,-2.3 24,-0.1 2,-0.5 -0.990 67.4-162.2-135.5 142.1 16.8 111.2 45.2 296 30 B V E +p 347 0H 7 24,-0.5 26,-2.3 -2,-0.4 2,-0.2 -0.969 9.8 178.6-131.5 118.5 19.4 111.6 47.8 297 31 B F E -pq 348 322H 7 50,-3.3 52,-2.9 -2,-0.5 2,-0.3 -0.699 5.5-173.1-109.0 165.8 19.0 113.7 51.0 298 32 B A E -pq 349 323H 0 24,-1.8 26,-3.0 -2,-0.2 2,-0.4 -0.987 14.0-149.9-157.3 154.2 21.5 114.3 53.8 299 33 B E E + q 0 324H 0 50,-1.9 26,-0.1 -2,-0.3 4,-0.1 -0.991 12.1 176.9-130.0 137.6 21.7 115.9 57.2 300 34 B F + 0 0 32 24,-0.6 25,-0.1 -2,-0.4 50,-0.1 -0.222 62.1 87.3-132.3 42.6 24.8 117.3 58.8 301 35 B Y S S+ 0 0 9 23,-0.1 135,-0.3 135,-0.1 3,-0.1 0.625 80.7 57.6-112.3 -23.8 23.4 118.7 62.0 302 36 B T S S- 0 0 37 1,-0.3 2,-0.3 134,-0.1 -2,-0.1 0.815 131.7 -33.3 -74.7 -28.3 23.7 115.6 64.2 303 37 B S - 0 0 50 -4,-0.1 -1,-0.3 54,-0.0 2,-0.3 -0.960 66.1-109.6-173.3 177.0 27.4 115.7 63.4 304 38 B L - 0 0 11 -2,-0.3 2,-0.7 -3,-0.1 3,-0.1 -0.795 15.5-127.7-123.5 166.0 29.9 116.5 60.6 305 39 B M > - 0 0 14 -2,-0.3 3,-1.4 1,-0.1 -28,-0.1 -0.820 31.3-178.1-111.7 84.4 32.2 114.7 58.2 306 40 B A T 3 S+ 0 0 37 -2,-0.7 -28,-0.1 -30,-0.3 -1,-0.1 0.667 71.2 57.4 -60.1 -24.5 35.4 116.6 59.0 307 41 B G T 3 S+ 0 0 22 -30,-2.3 -1,-0.3 -3,-0.1 2,-0.2 0.281 112.4 24.9 -95.3 13.3 37.7 114.9 56.5 308 42 B T S < S- 0 0 17 -3,-1.4 2,-0.3 -31,-0.3 -3,-0.1 -0.796 71.5-117.2-152.3-167.5 35.7 115.6 53.4 309 43 B T > - 0 0 71 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.918 31.1-107.8-139.5 165.2 33.2 118.0 51.8 310 44 B L H > S+ 0 0 66 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.910 120.9 55.0 -59.9 -40.7 29.7 117.8 50.4 311 45 B G H > S+ 0 0 43 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.881 107.1 48.4 -60.4 -40.5 31.2 118.1 46.9 312 46 B R H > S+ 0 0 151 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.856 113.1 47.5 -70.0 -34.3 33.5 115.1 47.5 313 47 B I H X S+ 0 0 5 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.924 112.1 50.3 -71.2 -41.9 30.6 113.0 48.8 314 48 B Q H X>S+ 0 0 44 -4,-2.9 4,-2.8 1,-0.2 5,-1.1 0.918 109.8 51.1 -60.1 -44.1 28.4 114.1 45.8 315 49 B K H <5S+ 0 0 175 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.883 111.2 47.4 -60.4 -42.5 31.2 113.2 43.4 316 50 B L H <5S+ 0 0 42 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.913 117.7 41.3 -66.3 -44.3 31.6 109.7 44.9 317 51 B I H <5S- 0 0 4 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.816 97.3-139.8 -73.5 -32.6 27.8 109.1 44.9 318 52 B G T <5 + 0 0 60 -4,-2.8 2,-0.3 1,-0.3 -3,-0.2 0.835 66.3 104.5 73.9 31.7 27.3 110.6 41.5 319 53 B K S - 0 0 55 -2,-0.4 4,-2.0 -26,-0.1 5,-0.2 -0.299 35.5 -95.2 -87.0 175.7 18.5 121.3 58.4 326 60 B R H > S+ 0 0 110 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.907 127.8 46.4 -59.6 -42.8 17.4 120.2 61.8 327 61 B E H >>S+ 0 0 124 1,-0.2 4,-2.0 2,-0.2 5,-1.3 0.871 106.4 58.7 -68.9 -35.5 14.0 121.9 61.3 328 62 B D H >5S+ 0 0 39 3,-0.2 4,-0.7 2,-0.2 7,-0.2 0.936 118.2 32.2 -57.2 -45.1 13.7 120.4 57.8 329 63 B V H X5S+ 0 0 2 -4,-2.0 4,-1.7 3,-0.2 5,-0.2 0.980 123.5 41.8 -76.3 -60.4 13.9 116.9 59.4 330 64 B E H <5S+ 0 0 78 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.879 131.3 24.5 -58.1 -41.8 12.3 117.3 62.8 331 65 B L H <5S+ 0 0 98 -4,-2.0 -3,-0.2 -5,-0.4 -1,-0.2 0.848 137.1 22.0 -93.6 -37.5 9.4 119.5 61.6 332 66 B N H >XS+ 0 0 0 -4,-1.7 4,-2.0 1,-0.3 5,-1.6 0.909 83.3 51.4 -51.7 -45.5 10.6 115.2 57.2 334 68 B E H 345S+ 0 0 83 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.565 114.3 44.0 -71.1 -7.3 7.2 113.9 56.0 335 69 B N H <45S+ 0 0 106 -3,-2.0 -1,-0.2 -7,-0.2 -2,-0.2 0.642 123.2 31.7-108.1 -21.4 6.8 116.9 53.7 336 70 B I H <5S+ 0 0 26 -4,-1.9 4,-0.3 -3,-0.3 -3,-0.2 0.841 132.2 18.6-102.2 -47.9 10.3 117.0 52.2 337 71 B V T X5S+ 0 0 0 -4,-2.0 4,-1.6 -5,-0.3 3,-0.3 0.906 115.9 55.5 -93.7 -51.0 11.5 113.4 52.1 338 72 B L H >> S+ 0 0 66 0, 0.0 3,-0.8 0, 0.0 4,-0.6 0.950 110.5 39.8 -55.2 -49.5 6.5 112.3 49.4 340 74 B L H >> S+ 0 0 55 -3,-0.3 3,-0.9 -4,-0.3 4,-0.8 0.847 110.1 59.9 -67.6 -33.2 9.3 111.4 46.9 341 75 B A H 3< S+ 0 0 0 -4,-1.6 -1,-0.2 1,-0.2 32,-0.2 0.682 93.9 69.2 -68.4 -15.9 10.0 108.2 48.8 342 76 B K H << S+ 0 0 89 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.848 117.7 16.6 -70.7 -35.0 6.4 107.2 48.0 343 77 B E H << S+ 0 0 165 -3,-0.9 2,-0.3 -4,-0.6 -2,-0.2 0.196 128.4 41.0-124.2 15.3 7.0 106.8 44.3 344 78 B N S < S- 0 0 46 -4,-0.8 -76,-1.0 -5,-0.1 2,-0.7 -0.951 86.4 -94.0-152.8 169.0 10.8 106.6 44.1 345 79 B D E -n 268 0H 59 -2,-0.3 -51,-2.2 -53,-0.2 -50,-1.4 -0.830 49.6-172.5 -89.7 119.8 13.8 105.0 45.8 346 80 B V E -np 269 295H 0 -78,-3.0 -76,-3.1 -2,-0.7 2,-0.4 -0.928 13.7-154.9-120.8 143.2 15.1 107.7 48.2 347 81 B A E -np 270 296H 0 -52,-2.3 -50,-3.3 -2,-0.4 2,-0.5 -0.906 2.0-162.7-115.4 141.2 18.3 107.8 50.3 348 82 B F E -np 271 297H 0 -78,-3.2 -76,-2.4 -2,-0.4 2,-0.3 -0.957 16.2-155.8-124.0 108.4 18.8 109.7 53.5 349 83 B L E +np 272 298H 0 -52,-2.9 -50,-1.9 -2,-0.5 -76,-0.2 -0.657 15.4 174.9 -89.1 139.9 22.5 110.1 54.4 350 84 B T E -n 273 0H 0 -78,-1.9 -76,-2.8 -2,-0.3 -75,-0.4 -0.993 35.5-103.8-141.3 146.4 23.7 110.7 58.0 351 85 B P S S- 0 0 11 0, 0.0 -75,-0.2 0, 0.0 2,-0.1 -0.336 89.0 -3.6 -65.7 153.4 27.2 110.9 59.5 352 86 B G B S-R 275 0I 15 -77,-3.1 -77,-1.9 -79,-0.1 29,-0.2 -0.385 122.8 -16.9 69.3-139.7 28.3 107.8 61.4 353 87 B D S > S- 0 0 4 -80,-0.2 3,-1.6 -79,-0.1 4,-0.5 -0.895 76.6-110.6-105.2 128.9 25.8 105.0 61.9 354 88 B P T 3 S+ 0 0 0 0, 0.0 -233,-0.1 0, 0.0 25,-0.1 -0.283 99.3 20.5 -59.8 145.0 22.1 105.7 61.3 355 89 B L T 3 S+ 0 0 5 2,-0.1 -228,-0.3 -233,-0.1 6,-0.2 0.485 90.2 103.2 75.6 5.2 19.9 105.7 64.4 356 90 B V < + 0 0 23 -3,-1.6 -229,-0.5 -230,-0.1 -228,-0.3 0.899 67.4 78.2 -78.4 -42.3 22.8 106.2 66.8 357 91 B A S >> S- 0 0 30 -4,-0.5 3,-1.4 1,-0.1 4,-0.6 -0.478 95.1-126.6 -63.0 128.2 21.6 109.9 67.1 358 92 B T T 34 S+ 0 0 65 1,-0.2 4,-0.4 -2,-0.2 3,-0.4 0.797 101.9 53.5 -49.6 -39.2 18.6 109.7 69.4 359 93 B T T 3> S+ 0 0 51 1,-0.2 4,-0.6 2,-0.1 -1,-0.2 0.678 91.1 74.4 -75.4 -18.6 16.2 111.5 67.0 360 94 B H H X> S+ 0 0 2 -3,-1.4 3,-1.4 1,-0.2 4,-0.6 0.879 83.4 64.3 -63.0 -42.1 16.7 109.3 63.9 361 95 B A H >X S+ 0 0 6 -4,-0.6 3,-2.1 -3,-0.4 4,-0.6 0.908 96.2 58.4 -47.5 -51.5 14.7 106.2 65.1 362 96 B E H >> S+ 0 0 52 -4,-0.4 4,-1.6 1,-0.3 3,-0.9 0.770 92.7 68.5 -52.1 -31.5 11.4 108.1 65.2 363 97 B L H <>S+ 0 0 0 -4,-2.0 5,-2.8 1,-0.2 3,-0.9 0.953 107.9 50.2 -58.5 -50.4 7.9 106.4 57.2 368 102 B K H ><5S+ 0 0 99 -4,-2.1 3,-1.7 1,-0.3 -1,-0.2 0.921 109.8 50.0 -53.9 -48.2 5.6 103.6 58.3 369 103 B R H 3<5S+ 0 0 175 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.705 108.2 53.8 -66.8 -18.5 2.7 106.0 58.8 370 104 B A T <<5S- 0 0 38 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.428 119.5-110.9 -93.3 -0.5 3.2 107.4 55.3 371 105 B G T < 5S+ 0 0 34 -3,-1.7 2,-0.4 -4,-0.4 -3,-0.2 0.756 74.7 136.9 77.0 24.5 3.1 104.0 53.8 372 106 B V < - 0 0 6 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.2 -0.901 50.5-134.6-110.2 132.4 6.8 104.0 53.0 373 107 B E E -o 268 0H 91 -106,-2.1 -104,-2.7 -2,-0.4 2,-0.4 -0.530 23.5-164.1 -78.9 147.7 9.1 101.1 53.6 374 108 B S E -o 269 0H 14 -106,-0.2 2,-0.3 -2,-0.2 -104,-0.2 -0.992 9.6-172.9-136.8 145.2 12.5 101.9 55.2 375 109 B Y E -o 270 0H 42 -106,-2.0 -104,-2.9 -2,-0.4 2,-0.5 -0.969 18.3-133.1-134.1 149.6 15.7 100.0 55.5 376 110 B V E -o 271 0H 6 -2,-0.3 2,-0.7 -164,-0.3 -104,-0.2 -0.908 11.2-167.5-111.4 126.5 18.9 100.8 57.4 377 111 B I E -o 272 0H 3 -106,-3.5 -104,-2.2 -2,-0.5 -94,-0.1 -0.941 24.0-146.1-110.6 110.1 22.4 100.6 55.9 378 112 B H + 0 0 5 -2,-0.7 -95,-0.3 -106,-0.2 -92,-0.2 -0.118 20.2 177.3 -72.8 168.8 24.9 100.8 58.8 379 113 B A - 0 0 0 -266,-0.1 -264,-0.3 -264,-0.1 -266,-0.1 -0.954 44.3 -61.0-161.4 165.5 28.3 102.3 58.9 380 114 B P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.268 49.7-162.0 -58.6 142.5 31.1 102.8 61.5 381 115 B S >> - 0 0 5 -268,-0.3 4,-2.9 -29,-0.2 3,-0.9 -0.908 29.8-124.8-124.0 150.0 30.1 104.9 64.5 382 116 B I H 3> S+ 0 0 32 -2,-0.3 4,-1.5 1,-0.3 5,-0.1 0.820 110.5 70.4 -63.5 -26.6 32.4 106.7 67.0 383 117 B Y H 34 S+ 0 0 1 1,-0.2 -1,-0.3 2,-0.2 46,-0.0 0.889 114.0 24.9 -56.9 -39.5 30.4 104.7 69.7 384 118 B S H X4 S+ 0 0 0 -3,-0.9 3,-1.7 1,-0.1 -2,-0.2 0.759 112.7 68.9 -96.1 -28.2 32.1 101.5 68.4 385 119 B A H >< S+ 0 0 0 -4,-2.9 3,-2.6 1,-0.3 -2,-0.2 0.725 78.1 81.4 -63.1 -22.2 35.3 103.1 66.9 386 120 B V G ><> + 0 0 0 -4,-1.5 3,-2.3 1,-0.3 5,-0.5 0.644 68.1 87.0 -60.9 -8.9 36.5 104.0 70.4 387 121 B G G X 5S+ 0 0 1 -3,-1.7 3,-1.5 1,-0.3 -1,-0.3 0.730 72.5 73.1 -62.2 -17.3 37.7 100.4 70.5 388 122 B I G < 5S+ 0 0 6 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.637 80.5 71.5 -71.9 -12.4 40.8 101.8 68.9 389 123 B T G < 5S- 0 0 0 -3,-2.3 -1,-0.3 2,-0.2 -2,-0.2 0.568 112.5-117.0 -77.8 -7.7 41.8 103.3 72.3 390 124 B G T < 5S+ 0 0 6 -3,-1.5 2,-0.3 1,-0.3 125,-0.2 0.406 73.5 133.2 87.5 -5.1 42.5 99.8 73.5 391 125 B L < - 0 0 3 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.2 -0.654 66.9-106.0 -81.6 134.6 39.7 100.1 76.1 392 126 B H > - 0 0 39 -2,-0.3 3,-1.1 1,-0.1 4,-0.2 -0.395 21.4-141.1 -62.5 127.6 37.4 97.1 76.2 393 127 B I G > S+ 0 0 4 -304,-0.3 3,-1.6 1,-0.3 -1,-0.1 0.846 98.8 60.0 -59.6 -35.4 34.0 97.9 74.7 394 128 B Y G 3 S+ 0 0 102 1,-0.3 -261,-2.2 -262,-0.1 -1,-0.3 0.773 97.3 62.1 -66.2 -22.7 32.1 96.0 77.3 395 129 B K G < S+ 0 0 22 -3,-1.1 32,-2.7 -263,-0.2 2,-0.4 0.478 77.9 105.0 -82.0 -3.7 33.5 98.2 80.0 396 130 B F B < -s 427 0J 1 -3,-1.6 32,-0.2 -4,-0.2 -263,-0.1 -0.657 52.8-171.9 -79.0 131.7 31.9 101.4 78.6 397 131 B G - 0 0 1 30,-2.8 32,-0.2 -2,-0.4 -267,-0.1 0.145 46.5 -19.0 -98.0-144.6 29.0 102.5 80.7 398 132 B K - 0 0 67 19,-0.2 31,-0.3 -269,-0.1 -1,-0.3 -0.310 69.3-136.1 -60.8 145.5 26.4 105.2 80.1 399 133 B S - 0 0 1 -271,-1.9 2,-0.3 -269,-0.2 31,-0.2 -0.618 22.7-176.0-102.2 165.3 27.5 107.8 77.5 400 134 B A E -t 430 0K 11 29,-1.9 31,-2.9 -2,-0.2 2,-0.4 -0.981 21.6-125.8-155.4 165.7 27.1 111.6 77.7 401 135 B T E -t 431 0K 76 -2,-0.3 2,-0.8 29,-0.2 13,-0.3 -0.960 15.9-140.6-120.0 132.9 27.7 114.8 75.8 402 136 B V E -t 432 0K 0 29,-2.6 31,-1.6 -2,-0.4 2,-0.3 -0.833 27.0-163.5 -92.2 109.9 29.6 117.8 77.2 403 137 B A - 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