==== 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 2EK3 . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR Y.ASADA,H.SHIMADA,M.TAKETA,Y.MATSUURA,N.KUNISHIMA,RIKEN STRU . 529 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21547.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 363 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 9.5 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 . 40 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 24.0 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 7 1 0 1 5 1 0 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 4 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 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 2 A V 0 0 36 0, 0.0 78,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 148.9 52.8 97.7 58.2 2 3 A M E -ab 79 107A 0 104,-3.8 106,-2.7 76,-0.2 2,-0.5 -0.909 360.0-159.9-109.1 131.5 50.0 95.7 60.0 3 4 A Y E -ab 80 108A 30 76,-2.8 78,-3.5 -2,-0.4 2,-0.8 -0.930 9.1-166.0-121.1 115.0 46.3 96.3 59.2 4 5 A F E +ab 81 109A 0 104,-3.0 106,-3.3 -2,-0.5 2,-0.5 -0.852 22.5 179.5 -94.7 111.0 43.5 95.3 61.5 5 6 A I E -ab 82 110A 0 76,-2.5 78,-1.6 -2,-0.8 2,-0.2 -0.950 20.4-142.8-123.1 121.1 40.4 95.6 59.4 6 7 A G E -a 83 0A 0 104,-2.4 10,-0.5 -2,-0.5 80,-0.2 -0.546 0.4-155.5 -79.5 142.1 36.8 94.9 60.5 7 8 A L - 0 0 2 76,-3.5 7,-0.2 1,-0.3 2,-0.2 0.534 40.4-124.5 -93.1 -8.6 34.5 93.2 58.0 8 9 A G B -E 85 0B 1 77,-1.0 77,-4.3 75,-0.4 -1,-0.3 -0.593 33.8 -56.3 103.0-163.0 31.2 94.5 59.5 9 10 A L S S+ 0 0 1 -2,-0.2 30,-0.3 75,-0.2 -1,-0.1 0.909 110.1 2.2 -92.2 -48.3 28.1 92.8 60.8 10 11 A Y S S+ 0 0 55 1,-0.3 30,-2.0 199,-0.2 31,-0.4 0.849 115.3 5.0-109.4 -62.8 26.3 90.6 58.2 11 12 A D S > S- 0 0 20 29,-0.2 3,-1.6 198,-0.2 -1,-0.3 -0.625 79.5 -88.3-121.9-178.6 28.0 90.2 54.8 12 13 A E G > S+ 0 0 31 1,-0.3 3,-1.0 -2,-0.2 270,-0.2 0.756 119.7 65.3 -61.6 -28.2 31.2 91.2 53.0 13 14 A R G 3 S+ 0 0 64 1,-0.3 270,-2.7 269,-0.1 269,-0.4 0.661 79.8 81.0 -72.2 -14.5 29.6 94.5 51.9 14 15 A D G < S+ 0 0 1 -3,-1.6 -1,-0.3 -7,-0.2 2,-0.2 0.357 72.3 107.5 -73.2 9.6 29.4 95.6 55.5 15 16 A I S < S- 0 0 2 -3,-1.0 267,-2.8 97,-0.1 268,-0.2 -0.573 79.0-108.9 -87.1 148.6 33.1 96.6 55.1 16 17 A T B > -F 281 0C 1 -10,-0.5 4,-2.3 95,-0.4 265,-0.3 -0.510 24.1-118.9 -75.8 151.7 34.0 100.3 54.9 17 18 A V H > S+ 0 0 8 263,-2.9 4,-3.2 261,-0.3 5,-0.2 0.934 118.3 52.8 -51.0 -49.1 35.2 101.6 51.5 18 19 A K H > S+ 0 0 1 260,-2.8 4,-2.2 262,-0.2 -1,-0.3 0.872 106.8 53.3 -54.2 -42.0 38.6 102.4 53.2 19 20 A G H > S+ 0 0 0 259,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.946 113.0 41.5 -60.7 -49.4 38.7 98.9 54.5 20 21 A L H X S+ 0 0 14 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.894 111.0 56.3 -65.9 -42.7 38.3 97.3 51.1 21 22 A E H X S+ 0 0 93 -4,-3.2 4,-1.0 -5,-0.2 -1,-0.2 0.940 115.7 37.9 -53.5 -50.0 40.6 99.8 49.3 22 23 A I H < S+ 0 0 20 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.855 113.1 55.1 -72.1 -37.8 43.4 98.9 51.7 23 24 A A H >< S+ 0 0 0 -4,-2.5 3,-1.4 -5,-0.2 -2,-0.2 0.913 105.8 54.6 -62.3 -40.6 42.6 95.2 51.8 24 25 A K H 3< S+ 0 0 103 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.833 109.8 45.7 -60.3 -36.6 42.8 95.0 48.0 25 26 A K T 3< S+ 0 0 183 -4,-1.0 2,-0.3 -5,-0.2 -1,-0.3 0.038 90.4 110.9 -99.3 26.2 46.3 96.5 47.9 26 27 A C < - 0 0 1 -3,-1.4 53,-0.2 1,-0.1 3,-0.1 -0.727 61.8-143.2 -99.5 150.9 47.7 94.3 50.7 27 28 A D S S+ 0 0 82 51,-2.1 2,-0.4 -2,-0.3 52,-0.2 0.936 85.3 24.3 -76.8 -48.6 50.3 91.6 50.1 28 29 A Y E -c 79 0A 107 50,-1.2 52,-2.7 24,-0.1 2,-0.5 -0.934 67.3-158.9-121.7 143.7 49.0 89.1 52.6 29 30 A V E +c 80 0A 8 24,-0.4 26,-2.6 -2,-0.4 2,-0.3 -0.962 14.1 171.4-128.3 117.4 45.5 88.7 54.0 30 31 A F E +cd 81 55A 9 50,-3.7 52,-3.1 -2,-0.5 2,-0.3 -0.789 5.7 173.4-116.3 162.4 44.7 86.9 57.3 31 32 A A E -cd 82 56A 0 24,-1.7 26,-3.8 50,-0.3 2,-0.3 -0.988 20.7-146.5-162.5 162.5 41.4 86.6 59.2 32 33 A E - 0 0 0 50,-2.1 26,-0.1 -2,-0.3 24,-0.0 -0.987 7.2-176.1-135.8 143.7 39.6 85.0 62.1 33 34 A F + 0 0 58 24,-0.5 5,-0.1 -2,-0.3 50,-0.1 -0.265 64.0 89.1-134.0 45.7 35.9 84.0 62.3 34 35 A Y S S+ 0 0 19 23,-0.1 135,-0.5 3,-0.1 3,-0.1 0.585 74.9 62.3-115.7 -19.3 35.7 82.8 65.9 35 36 A T S S- 0 0 14 1,-0.1 2,-0.3 133,-0.1 -2,-0.1 0.670 119.1 -6.4 -82.1 -16.0 34.9 86.0 67.8 36 37 A S - 0 0 4 495,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.983 68.9-104.6-165.6 173.0 31.6 86.4 66.0 37 38 A L - 0 0 34 -2,-0.3 2,-1.2 -3,-0.1 -3,-0.1 -0.943 10.3-164.5-118.6 121.7 29.3 85.2 63.2 38 39 A M > - 0 0 13 -2,-0.5 3,-1.4 1,-0.1 -28,-0.2 -0.787 15.9-177.1 -98.0 86.2 28.8 86.9 59.9 39 40 A A T 3 S+ 0 0 37 -2,-1.2 -28,-0.1 -30,-0.3 -1,-0.1 0.345 70.6 60.6 -69.7 7.1 25.6 85.0 59.0 40 41 A G T 3 S+ 0 0 15 -30,-2.0 2,-0.3 -31,-0.1 -1,-0.2 0.442 101.7 37.9-116.7 2.4 25.3 86.7 55.6 41 42 A T < - 0 0 24 -3,-1.4 2,-0.3 -31,-0.4 -3,-0.1 -0.843 60.4-131.3-143.8 179.5 28.5 85.7 53.8 42 43 A T > - 0 0 75 -2,-0.3 4,-1.9 1,-0.1 3,-0.3 -0.913 34.1-110.0-132.0 158.2 31.1 83.1 53.0 43 44 A L H > S+ 0 0 62 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.844 119.2 59.5 -56.5 -31.4 34.9 83.1 53.0 44 45 A G H > S+ 0 0 39 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.929 103.9 47.1 -63.2 -46.8 34.6 82.9 49.2 45 46 A R H > S+ 0 0 123 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.866 112.2 50.3 -64.0 -37.5 32.6 86.1 48.8 46 47 A I H X S+ 0 0 4 -4,-1.9 4,-2.9 2,-0.2 5,-0.3 0.950 114.7 44.5 -64.8 -46.9 35.1 87.9 51.1 47 48 A Q H X>S+ 0 0 55 -4,-2.5 4,-2.7 1,-0.2 5,-0.9 0.882 114.5 48.6 -62.8 -40.9 37.9 86.6 49.0 48 49 A K H <5S+ 0 0 187 -4,-3.1 -1,-0.2 2,-0.2 -2,-0.2 0.886 114.7 46.1 -67.5 -38.6 36.1 87.3 45.7 49 50 A L H <5S+ 0 0 49 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.889 118.4 40.7 -71.0 -41.4 35.4 90.9 46.9 50 51 A I H <5S- 0 0 6 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.866 98.8-134.8 -75.1 -38.7 38.9 91.6 48.2 51 52 A G T <5 + 0 0 59 -4,-2.7 2,-0.3 1,-0.4 -3,-0.2 0.740 69.9 98.9 87.4 21.6 40.6 89.9 45.3 52 53 A K S - 0 0 40 -2,-0.3 4,-2.1 -26,-0.1 5,-0.2 -0.408 33.1-101.7 -87.1 167.3 42.1 79.8 64.7 59 60 A R H > S+ 0 0 108 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.858 125.4 46.9 -56.6 -35.6 41.8 81.3 68.2 60 61 A E H >>S+ 0 0 127 2,-0.2 4,-2.1 1,-0.2 5,-0.9 0.944 105.5 55.1 -72.6 -49.5 45.0 79.4 69.1 61 62 A D H >5S+ 0 0 46 3,-0.2 4,-1.0 2,-0.2 7,-0.2 0.886 120.5 36.9 -48.8 -39.3 47.0 80.4 66.0 62 63 A V H X5S+ 0 0 2 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.978 116.7 45.7 -76.6 -65.9 46.1 84.0 67.0 63 64 A E H <5S+ 0 0 71 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.615 132.4 21.7 -58.3 -13.6 46.3 83.9 70.8 64 65 A L H <5S+ 0 0 106 -4,-2.1 -1,-0.2 -5,-0.2 -3,-0.2 0.620 134.3 29.1-126.1 -27.1 49.6 82.0 70.8 65 66 A N H XS+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 5,-1.5 0.964 89.1 42.5 -61.7 -48.4 50.1 85.9 66.1 67 68 A E H 45S+ 0 0 74 1,-0.2 -1,-0.2 -5,-0.2 -2,-0.1 0.566 117.4 49.0 -72.7 -10.4 53.7 87.1 66.2 68 69 A N H 45S+ 0 0 97 -3,-0.3 -1,-0.2 -7,-0.2 -2,-0.2 0.704 123.6 26.3-100.5 -26.4 54.9 83.8 64.7 69 70 A I H <5S+ 0 0 31 -4,-2.4 4,-0.3 -8,-0.2 -3,-0.2 0.818 135.1 16.6-104.0 -44.5 52.4 83.6 61.8 70 71 A V T >X5S+ 0 0 0 -4,-2.4 4,-1.1 -5,-0.5 3,-1.0 0.919 112.4 58.9 -98.4 -60.0 51.5 87.1 60.9 71 72 A L H 3>4 S+ 0 0 75 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.930 106.0 44.9 -50.0 -48.8 57.0 88.4 60.6 73 74 A L H X> S+ 0 0 53 -3,-1.0 4,-2.6 -4,-0.3 3,-1.5 0.792 102.2 69.0 -64.6 -29.4 55.5 89.1 57.2 74 75 A A H 3< S+ 0 0 1 -4,-1.1 -1,-0.2 -3,-0.4 32,-0.2 0.650 90.2 60.5 -66.5 -17.0 54.3 92.6 58.3 75 76 A K T << S+ 0 0 107 -3,-1.2 -1,-0.3 -4,-0.7 -2,-0.2 0.556 118.9 27.8 -88.3 -6.2 57.9 93.9 58.6 76 77 A E T <4 S+ 0 0 158 -3,-1.5 -2,-0.2 -4,-0.2 2,-0.2 0.589 128.3 25.5-122.0 -27.4 58.5 93.3 54.9 77 78 A N S < S- 0 0 42 -4,-2.6 2,-0.8 -76,-0.1 -1,-0.1 -0.665 84.9 -94.4-129.0-176.8 55.0 93.6 53.4 78 79 A D - 0 0 59 -2,-0.2 -51,-2.1 -53,-0.1 -50,-1.2 -0.919 49.2-172.7-104.5 105.1 51.6 95.2 54.0 79 80 A V E -ac 2 28A 0 -78,-2.1 -76,-2.8 -2,-0.8 2,-0.4 -0.859 10.1-153.9-107.7 137.3 49.6 92.5 55.9 80 81 A A E -ac 3 29A 0 -52,-2.7 -50,-3.7 -2,-0.4 2,-0.5 -0.865 4.9-162.4-111.8 142.3 45.9 92.6 56.8 81 82 A F E -ac 4 30A 0 -78,-3.5 -76,-2.5 -2,-0.4 2,-0.3 -0.982 17.8-156.6-122.0 114.8 44.1 90.8 59.6 82 83 A L E +ac 5 31A 0 -52,-3.1 -50,-2.1 -2,-0.5 -76,-0.2 -0.760 16.5 169.4-101.3 141.9 40.3 90.6 59.1 83 84 A T E -a 6 0A 0 -78,-1.6 -76,-3.5 -2,-0.3 -75,-0.4 -0.955 38.7 -93.6-142.6 159.1 37.7 90.2 61.8 84 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.399 90.9 -12.7 -71.5 152.8 33.8 90.4 62.0 85 86 A G B S-E 8 0B 1 -77,-4.3 -77,-1.0 -79,-0.1 29,-0.2 -0.192 129.5 -12.9 54.7-147.5 32.4 93.8 63.1 86 87 A D > - 0 0 0 445,-2.5 3,-1.7 -80,-0.2 25,-0.1 -0.774 70.0-134.2 -86.4 125.2 34.9 96.2 64.6 87 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.641 99.4 44.5 -53.4 -21.9 38.2 94.4 65.3 88 89 A L T 3 S+ 0 0 8 294,-0.1 2,-0.6 5,-0.1 3,-0.4 0.351 88.0 102.0-108.5 6.1 38.7 95.9 68.8 89 90 A V S < S- 0 0 0 -3,-1.7 26,-0.1 442,-0.2 3,-0.1 -0.828 100.6 -15.5 -99.3 121.1 35.2 95.6 70.2 90 91 A A S S+ 0 0 44 -2,-0.6 2,-0.2 1,-0.3 -1,-0.2 0.798 118.6 93.0 60.3 31.6 34.4 92.7 72.7 91 92 A T S S- 0 0 19 -3,-0.4 -1,-0.3 440,-0.1 3,-0.2 -0.788 79.9-124.6-135.6 178.1 37.6 90.9 71.6 92 93 A T S > S+ 0 0 84 -2,-0.2 3,-0.9 1,-0.1 4,-0.4 0.091 77.0 110.8-114.3 23.0 41.2 90.9 72.9 93 94 A H G >> + 0 0 2 -6,-0.4 3,-1.0 1,-0.2 4,-0.7 0.724 60.5 77.7 -65.2 -24.2 42.7 91.9 69.6 94 95 A A G >4 S+ 0 0 15 1,-0.3 3,-1.3 2,-0.2 4,-0.4 0.903 90.0 55.5 -54.1 -39.9 43.7 95.3 71.0 95 96 A E G X> S+ 0 0 51 -3,-0.9 3,-1.4 1,-0.3 4,-1.4 0.779 92.9 70.1 -63.8 -27.9 46.6 93.6 72.8 96 97 A L H <> S+ 0 0 3 -3,-1.0 4,-1.8 -4,-0.4 -1,-0.3 0.812 88.4 64.8 -60.4 -28.9 47.8 92.2 69.5 97 98 A R H S+ 0 0 3 -3,-1.4 4,-2.9 -4,-0.4 5,-0.3 0.895 105.5 54.2 -73.2 -40.4 51.3 95.7 71.5 99 100 A R H X S+ 0 0 43 -4,-1.4 4,-0.6 1,-0.2 -2,-0.2 0.886 108.8 50.1 -58.4 -39.1 52.8 92.5 70.0 100 101 A A H ><>S+ 0 0 0 -4,-1.8 5,-3.1 2,-0.2 3,-0.5 0.916 110.0 49.8 -65.9 -43.5 53.1 94.4 66.8 101 102 A K H ><5S+ 0 0 97 -4,-1.8 3,-2.3 1,-0.3 -2,-0.2 0.964 109.9 48.5 -60.4 -53.8 54.9 97.3 68.5 102 103 A R H 3<5S+ 0 0 163 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.676 109.9 56.7 -61.4 -13.3 57.4 95.1 70.3 103 104 A A T <<5S- 0 0 40 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.372 119.8-107.7 -99.0 2.4 58.0 93.4 66.9 104 105 A G T < 5S+ 0 0 48 -3,-2.3 2,-0.5 1,-0.2 -3,-0.2 0.752 75.6 137.9 80.9 21.3 58.9 96.6 65.1 105 106 A V < - 0 0 11 -5,-3.1 2,-0.3 -6,-0.1 -1,-0.2 -0.884 49.9-140.7-112.8 129.9 55.6 96.7 63.2 106 107 A E - 0 0 136 -2,-0.5 -104,-3.8 -32,-0.2 2,-0.4 -0.637 26.6-166.1 -80.1 137.9 53.4 99.7 62.6 107 108 A S E -b 2 0A 14 -2,-0.3 2,-0.4 -106,-0.2 -104,-0.2 -0.985 10.8-168.2-132.7 142.0 49.7 98.8 62.9 108 109 A Y E -b 3 0A 59 -106,-2.7 -104,-3.0 -2,-0.4 2,-0.5 -0.957 14.3-139.4-128.3 147.5 46.5 100.6 61.8 109 110 A V E -b 4 0A 8 -2,-0.4 2,-0.7 366,-0.2 -104,-0.2 -0.914 8.9-167.5-109.6 121.1 42.9 99.9 62.7 110 111 A I E -b 5 0A 4 -106,-3.3 -104,-2.4 -2,-0.5 -94,-0.1 -0.918 24.1-144.9-107.6 106.4 40.2 100.3 60.0 111 112 A H - 0 0 8 -2,-0.7 -95,-0.4 -106,-0.2 -92,-0.2 -0.009 18.3-175.1 -64.8 171.3 36.9 100.2 61.9 112 113 A A - 0 0 0 265,-0.1 267,-0.3 267,-0.1 -26,-0.1 -0.948 44.1 -61.9-157.9 166.4 33.6 98.7 60.7 113 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -105,-0.1 -0.394 55.5-159.6 -62.7 133.1 30.1 98.6 62.0 114 115 A S >> - 0 0 0 -29,-0.2 4,-1.6 263,-0.2 3,-1.3 -0.818 29.0-124.0-112.4 152.0 29.9 96.8 65.4 115 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-0.7 1,-0.2 -1,-0.1 0.779 107.1 73.2 -62.5 -24.9 27.0 95.2 67.2 116 117 A Y H 34 S+ 0 0 11 1,-0.2 -1,-0.2 2,-0.2 -26,-0.0 0.770 110.4 26.5 -62.8 -28.4 27.8 97.5 70.1 117 118 A S H X4 S+ 0 0 0 -3,-1.3 3,-1.7 1,-0.1 -1,-0.2 0.612 106.3 75.7-106.5 -18.1 26.4 100.5 68.2 118 119 A A H >< S+ 0 0 0 -4,-1.6 3,-1.7 1,-0.3 -2,-0.2 0.653 75.4 82.7 -66.2 -13.3 24.0 98.6 66.0 119 120 A V G ><> + 0 0 1 -4,-0.7 3,-1.7 1,-0.3 5,-0.6 0.618 69.3 82.7 -65.8 -10.2 21.8 98.4 69.1 120 121 A G G X 5S+ 0 0 1 -3,-1.7 3,-1.4 1,-0.3 -1,-0.3 0.787 77.3 67.4 -63.7 -26.7 20.6 101.9 68.2 121 122 A I G < 5S+ 0 0 7 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.543 86.1 71.1 -73.1 -1.1 18.1 100.3 65.8 122 123 A T G < 5S- 0 0 0 -3,-1.7 -1,-0.3 2,-0.2 -2,-0.2 0.694 111.8-116.3 -85.3 -17.5 16.3 98.8 68.8 123 124 A G T < 5S+ 0 0 3 -3,-1.4 2,-0.3 1,-0.4 125,-0.2 0.284 74.8 127.8 100.6 -10.2 15.0 102.3 69.7 124 125 A L S - 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0 0 11 -2,-0.3 2,-0.8 -3,-0.1 3,-0.1 -0.800 20.0-127.1-118.8 162.1 30.5 116.8 61.0 303 39 B M > - 0 0 12 -2,-0.3 3,-1.4 1,-0.1 -28,-0.1 -0.886 24.4-177.6-111.1 95.3 33.0 114.8 59.0 304 40 B A T 3 S+ 0 0 45 -2,-0.8 -1,-0.1 -30,-0.3 -28,-0.1 0.654 77.3 63.6 -69.3 -16.1 36.3 116.7 59.5 305 41 B G T 3 S+ 0 0 18 -30,-2.0 -28,-0.3 -31,-0.1 -1,-0.3 0.408 114.1 14.9 -89.5 6.0 38.2 114.3 57.3 306 42 B T < - 0 0 16 -3,-1.4 2,-0.3 -31,-0.3 -3,-0.1 -0.826 69.4-116.0-156.1-168.3 36.2 115.3 54.2 307 43 B T > - 0 0 71 -2,-0.2 4,-1.8 1,-0.1 5,-0.2 -0.890 32.2-109.8-138.1 167.1 33.8 117.7 52.6 308 44 B L H > S+ 0 0 61 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.862 120.1 57.3 -66.4 -33.0 30.2 117.7 51.2 309 45 B G H > S+ 0 0 44 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.883 107.0 45.8 -64.4 -40.1 31.8 118.0 47.8 310 46 B R H > S+ 0 0 151 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.846 113.8 47.6 -73.9 -32.5 33.9 114.8 48.2 311 47 B I H X S+ 0 0 4 -4,-1.8 4,-1.6 2,-0.2 5,-0.2 0.881 111.6 51.8 -73.1 -37.0 31.0 112.8 49.6 312 48 B Q H X>S+ 0 0 57 -4,-2.3 4,-1.3 1,-0.2 5,-1.1 0.846 111.8 47.5 -66.1 -35.1 28.8 114.1 46.7 313 49 B K H <5S+ 0 0 169 -4,-1.5 -2,-0.2 2,-0.2 -1,-0.2 0.858 107.4 54.4 -75.2 -39.2 31.5 113.0 44.2 314 50 B L H <5S+ 0 0 49 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.867 116.1 38.1 -63.9 -38.6 32.0 109.5 45.7 315 51 B I H <5S- 0 0 4 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.756 100.0-135.3 -84.9 -26.2 28.4 108.6 45.4 316 52 B G T <5 + 0 0 61 -4,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.792 68.6 105.3 75.4 28.6 27.8 110.4 42.1 317 53 B K S - 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