==== 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 13-DEC-06 2E4N . COMPND 2 MOLECULE: DIPHTHINE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS HORIKOSHII; . AUTHOR K.SHIMIZU,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (R . 530 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21668.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 374 70.6 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 . 48 9.1 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 . 1 0.2 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 . 37 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 130 24.5 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 0 0 1 2 3 2 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 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 2 2 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 0 140 0, 0.0 106,-0.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 26.4 55.2 95.3 54.5 2 2 A V E -ab 79 107A 15 76,-0.5 78,-2.8 104,-0.1 2,-0.4 -0.917 360.0-133.7-137.6 164.2 52.0 95.9 56.6 3 3 A L E -ab 80 108A 0 104,-2.3 106,-2.5 -2,-0.3 2,-0.5 -0.975 15.4-159.7-121.6 130.8 49.1 94.1 58.2 4 4 A Y E -ab 81 109A 35 76,-2.7 78,-2.9 -2,-0.4 2,-0.7 -0.943 7.8-155.4-112.4 126.6 45.5 95.1 57.9 5 5 A F E -ab 82 110A 0 104,-3.3 106,-3.1 -2,-0.5 2,-0.5 -0.906 26.1-173.6 -96.6 114.7 42.8 94.0 60.3 6 6 A I E -ab 83 111A 0 76,-2.2 78,-1.7 -2,-0.7 2,-0.2 -0.947 17.4-143.2-121.0 123.0 39.6 94.3 58.2 7 7 A G E -a 84 0A 0 104,-2.4 10,-0.5 -2,-0.5 80,-0.2 -0.557 4.3-162.4 -80.0 143.0 36.1 93.8 59.4 8 8 A L - 0 0 3 76,-2.7 7,-0.3 78,-0.4 3,-0.2 0.510 40.0-130.0-100.6 -9.8 33.6 92.1 57.1 9 9 A G B -E 86 0B 0 77,-1.5 77,-3.2 75,-0.4 -1,-0.3 -0.350 32.2 -45.6 97.2-174.6 30.5 93.3 58.9 10 10 A L S S- 0 0 1 75,-0.2 30,-0.3 5,-0.2 -1,-0.2 0.843 110.5 -7.6 -70.0 -48.1 27.2 91.9 60.3 11 11 A Y S S+ 0 0 57 1,-0.3 30,-2.4 199,-0.2 31,-0.3 0.746 113.5 13.3-127.0 -47.2 25.6 89.5 57.9 12 12 A D S > S- 0 0 20 29,-0.1 3,-2.0 28,-0.1 -1,-0.3 -0.800 80.2 -88.7-133.5 176.4 27.0 89.1 54.4 13 13 A E G > S+ 0 0 38 1,-0.3 3,-1.0 -2,-0.2 270,-0.2 0.725 117.8 64.4 -59.5 -22.8 30.0 89.9 52.3 14 14 A R G 3 S+ 0 0 60 1,-0.2 270,-2.6 269,-0.1 269,-0.4 0.470 80.5 80.2 -82.4 -1.1 28.6 93.3 51.3 15 15 A D G < S+ 0 0 0 -3,-2.0 -1,-0.2 -7,-0.3 -5,-0.2 0.480 70.2 105.4 -81.0 -2.3 28.7 94.6 54.9 16 16 A I S < S- 0 0 0 -3,-1.0 267,-2.5 -4,-0.1 268,-0.3 -0.508 81.9-109.2 -71.0 145.1 32.4 95.2 54.4 17 17 A T B > -F 282 0C 1 -10,-0.5 4,-2.4 95,-0.4 265,-0.3 -0.431 20.9-116.7 -73.2 157.2 33.2 98.9 53.9 18 18 A V H > S+ 0 0 9 263,-2.7 4,-2.7 261,-0.3 5,-0.2 0.917 119.5 54.6 -56.8 -40.8 34.2 100.2 50.5 19 19 A K H > S+ 0 0 3 260,-2.7 4,-1.7 262,-0.4 -1,-0.2 0.937 108.3 47.5 -57.4 -49.4 37.6 101.1 52.2 20 20 A G H > S+ 0 0 0 259,-0.3 4,-2.2 92,-0.2 -1,-0.2 0.868 112.5 49.6 -62.1 -37.5 38.0 97.5 53.4 21 21 A L H X S+ 0 0 17 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.950 109.4 49.1 -68.0 -49.2 37.1 96.0 50.1 22 22 A E H < S+ 0 0 93 -4,-2.7 4,-0.4 1,-0.2 -1,-0.2 0.823 115.9 44.9 -61.6 -31.2 39.5 98.1 48.0 23 23 A I H >< S+ 0 0 17 -4,-1.7 3,-0.8 -5,-0.2 4,-0.2 0.899 111.5 50.9 -78.9 -42.9 42.4 97.4 50.4 24 24 A A H >< S+ 0 0 0 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.905 103.7 59.9 -60.3 -42.8 41.7 93.6 50.7 25 25 A K T 3< S+ 0 0 93 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.743 108.9 44.5 -57.8 -26.1 41.6 93.3 46.9 26 26 A K T < S+ 0 0 163 -3,-0.8 -1,-0.3 -4,-0.4 2,-0.2 0.296 86.4 112.8-104.2 8.3 45.2 94.5 46.7 27 27 A C < - 0 0 1 -3,-1.7 53,-0.2 -4,-0.2 3,-0.1 -0.561 62.9-140.3 -81.4 147.7 46.7 92.5 49.5 28 28 A D S S+ 0 0 84 51,-1.9 2,-0.4 1,-0.2 52,-0.2 0.885 87.7 19.4 -72.7 -40.8 49.2 89.9 48.6 29 29 A Y E -c 80 0A 108 50,-1.5 52,-2.1 24,-0.1 2,-0.4 -0.983 69.1-158.8-132.2 143.0 47.9 87.4 51.2 30 30 A V E +cd 81 55A 7 24,-0.5 26,-2.3 -2,-0.4 2,-0.3 -0.983 11.6 176.9-128.4 123.5 44.6 87.2 52.9 31 31 A F E +cd 82 56A 9 50,-3.5 52,-3.0 -2,-0.4 2,-0.3 -0.757 6.6 175.4-115.0 165.5 43.9 85.4 56.2 32 32 A A E -cd 83 57A 0 24,-1.8 26,-3.5 50,-0.3 2,-0.3 -0.986 20.7-148.4-163.8 164.0 40.6 85.2 58.2 33 33 A E - 0 0 0 50,-1.7 26,-0.1 -2,-0.3 3,-0.0 -0.992 7.1-176.8-139.6 141.0 38.9 83.7 61.2 34 34 A F + 0 0 56 24,-0.5 5,-0.1 -2,-0.3 50,-0.1 -0.145 63.7 90.9-129.9 36.9 35.2 82.9 61.5 35 35 A Y S S+ 0 0 17 23,-0.2 135,-0.4 1,-0.1 -1,-0.1 0.567 74.8 64.2-106.2 -14.1 35.1 81.7 65.1 36 36 A T S S- 0 0 11 1,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.683 118.2 -11.6 -83.7 -17.9 34.4 85.0 66.9 37 37 A S - 0 0 3 495,-0.1 2,-0.5 49,-0.0 -1,-0.1 -0.963 68.9-103.5-165.7 177.2 30.9 85.5 65.2 38 38 A L - 0 0 34 -2,-0.3 2,-1.0 -28,-0.1 3,-0.1 -0.969 10.8-162.3-123.0 125.0 28.6 84.2 62.6 39 39 A M > - 0 0 14 -2,-0.5 3,-1.2 1,-0.1 -28,-0.2 -0.823 16.2-175.6-101.8 89.6 27.9 85.9 59.2 40 40 A A T 3 S+ 0 0 40 -2,-1.0 -1,-0.1 -30,-0.3 -28,-0.1 0.622 71.0 57.9 -64.2 -16.6 24.7 84.0 58.5 41 41 A G T 3 S+ 0 0 14 -30,-2.4 2,-0.3 -3,-0.1 -1,-0.2 0.202 104.4 40.1-104.2 18.5 24.1 85.5 55.0 42 42 A T < - 0 0 20 -3,-1.2 2,-0.3 -31,-0.3 -3,-0.1 -0.878 61.3-137.5-150.1-178.8 27.3 84.6 53.2 43 43 A T > - 0 0 68 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.899 35.7-104.6-139.9 167.5 29.9 81.9 52.6 44 44 A L H > S+ 0 0 68 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.938 122.0 54.7 -59.9 -42.8 33.7 81.6 52.3 45 45 A G H > S+ 0 0 44 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.900 106.9 47.8 -56.6 -45.9 33.2 81.3 48.6 46 46 A R H > S+ 0 0 140 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.859 112.4 49.6 -65.8 -35.6 31.2 84.5 48.2 47 47 A I H X S+ 0 0 3 -4,-2.0 4,-2.1 2,-0.2 5,-0.3 0.937 111.2 48.4 -68.6 -46.1 33.7 86.5 50.3 48 48 A Q H X>S+ 0 0 39 -4,-2.8 4,-1.7 1,-0.2 5,-1.2 0.908 110.8 51.8 -60.0 -42.0 36.6 85.2 48.2 49 49 A K H <5S+ 0 0 184 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.904 108.4 52.1 -61.1 -42.0 34.8 86.0 45.0 50 50 A L H <5S+ 0 0 48 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.934 119.9 31.4 -60.9 -49.4 34.1 89.6 46.2 51 51 A I H <5S- 0 0 4 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.565 103.4-129.5 -90.2 -9.0 37.7 90.4 47.1 52 52 A G T <5 + 0 0 58 -4,-1.7 2,-0.3 -5,-0.3 -3,-0.2 0.862 68.1 109.9 70.6 33.3 39.1 88.2 44.3 53 53 A K S - 0 0 40 -2,-0.3 4,-2.2 -26,-0.1 5,-0.2 -0.393 35.5-100.2 -87.4 170.9 41.2 78.5 63.9 60 60 A R H > S+ 0 0 105 1,-0.2 4,-2.9 2,-0.2 5,-0.4 0.870 126.5 51.4 -60.4 -36.0 41.3 80.1 67.4 61 61 A E H >>S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 5,-1.0 0.920 106.7 52.9 -67.7 -42.1 44.4 78.0 68.1 62 62 A D H >5S+ 0 0 44 3,-0.2 4,-0.9 2,-0.2 7,-0.2 0.923 118.1 38.2 -57.5 -44.3 46.1 79.2 65.0 63 63 A V H X5S+ 0 0 2 -4,-2.2 4,-1.5 3,-0.2 5,-0.2 0.982 120.8 39.8 -71.8 -60.4 45.4 82.8 66.0 64 64 A E H <5S+ 0 0 71 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.868 130.5 26.3 -61.5 -39.9 45.9 82.8 69.7 65 65 A L H <5S+ 0 0 108 -4,-2.2 -3,-0.2 -5,-0.4 -1,-0.2 0.811 136.4 23.1 -94.9 -31.2 49.0 80.5 69.8 66 66 A N H >XS+ 0 0 0 -4,-1.5 4,-2.2 1,-0.3 5,-1.5 0.942 85.8 50.6 -59.3 -45.2 49.5 84.4 64.9 68 68 A E H 345S+ 0 0 75 1,-0.2 -1,-0.3 -5,-0.2 -2,-0.1 0.597 115.1 43.8 -68.3 -11.5 53.1 85.5 64.9 69 69 A N H <45S+ 0 0 103 -3,-1.1 -1,-0.2 -7,-0.2 -2,-0.2 0.657 123.5 31.9-104.9 -23.2 54.2 82.3 63.2 70 70 A I H <5S+ 0 0 25 -4,-2.0 4,-0.3 -3,-0.3 -3,-0.2 0.852 132.0 17.6-101.6 -47.7 51.5 82.1 60.5 71 71 A V T >X5S+ 0 0 0 -4,-2.2 4,-1.3 -5,-0.3 3,-1.0 0.912 115.7 57.1 -94.5 -53.0 50.5 85.6 59.6 72 72 A L H 3> S+ 0 0 55 -3,-1.0 3,-1.0 -4,-0.3 4,-1.0 0.789 104.9 63.2 -75.7 -28.7 54.4 87.2 55.5 75 75 A A H 3< S+ 0 0 0 -4,-1.3 -1,-0.2 1,-0.2 32,-0.2 0.670 91.8 67.8 -69.7 -16.5 53.5 90.7 56.6 76 76 A K T 3< S+ 0 0 98 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.770 118.3 18.4 -74.7 -25.2 57.3 91.4 56.9 77 77 A E T <4 S+ 0 0 157 -3,-1.0 2,-0.3 -4,-0.3 -2,-0.2 0.304 129.1 33.9-127.6 6.4 57.7 91.2 53.1 78 78 A N S < S- 0 0 43 -4,-1.0 2,-0.6 -76,-0.1 -76,-0.5 -0.921 84.5 -93.3-151.5 173.3 54.1 91.6 51.8 79 79 A D E -a 2 0A 45 -2,-0.3 -51,-1.9 -78,-0.2 -50,-1.5 -0.874 48.8-171.7 -96.1 119.7 50.8 93.4 52.4 80 80 A V E -ac 3 29A 0 -78,-2.8 -76,-2.7 -2,-0.6 2,-0.4 -0.897 13.4-157.2-119.5 144.8 48.7 91.1 54.4 81 81 A A E -ac 4 30A 0 -52,-2.1 -50,-3.5 -2,-0.4 2,-0.5 -0.941 2.7-163.5-120.6 141.5 45.0 91.2 55.4 82 82 A F E -ac 5 31A 0 -78,-2.9 -76,-2.2 -2,-0.4 -50,-0.3 -0.962 18.1-158.7-124.9 109.1 43.4 89.5 58.4 83 83 A L E +ac 6 32A 0 -52,-3.0 -50,-1.7 -2,-0.5 -76,-0.2 -0.633 13.8 174.4 -93.1 147.7 39.6 89.4 58.0 84 84 A T E -a 7 0A 0 -78,-1.7 -76,-2.7 -2,-0.3 -75,-0.4 -0.978 36.9 -97.5-146.1 155.9 37.0 89.0 60.8 85 85 A P S S- 0 0 0 0, 0.0 -75,-0.2 0, 0.0 28,-0.1 -0.352 92.6 -10.1 -68.5 159.7 33.2 89.0 61.1 86 86 A G B S-E 9 0B 1 -77,-3.2 -77,-1.5 -79,-0.1 -78,-0.4 -0.160 129.6 -16.0 51.2-141.8 31.8 92.4 62.3 87 87 A D > - 0 0 0 445,-2.5 3,-0.9 -80,-0.2 25,-0.1 -0.828 67.8-133.0 -93.4 132.6 34.4 94.8 63.6 88 88 A P T 3 S+ 0 0 0 0, 0.0 6,-0.4 0, 0.0 -1,-0.1 0.751 100.3 41.3 -57.5 -27.4 37.7 93.0 64.3 89 89 A L T > S+ 0 0 8 5,-0.1 3,-0.7 443,-0.1 2,-0.6 0.518 87.5 103.6-101.8 -5.6 38.3 94.5 67.8 90 90 A V T < S- 0 0 0 -3,-0.9 -3,-0.1 442,-0.3 3,-0.1 -0.692 101.8 -15.8 -86.6 118.0 34.8 94.4 69.3 91 91 A A T 3 S+ 0 0 43 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.861 118.3 96.8 58.4 36.6 34.2 91.6 71.8 92 92 A T S < S- 0 0 20 -3,-0.7 -1,-0.3 440,-0.1 3,-0.2 -0.841 79.7-124.8-135.7 173.2 37.3 89.8 70.7 93 93 A T S > S+ 0 0 81 -2,-0.3 3,-0.8 1,-0.1 4,-0.4 0.098 77.8 111.5-107.1 23.1 40.9 89.6 71.9 94 94 A H T >> + 0 0 2 -6,-0.4 3,-1.3 1,-0.2 4,-0.5 0.725 58.9 74.9 -69.1 -22.2 42.3 90.6 68.5 95 95 A A H >> S+ 0 0 15 1,-0.3 3,-1.9 -3,-0.2 4,-0.5 0.917 89.3 60.3 -56.2 -38.5 43.4 94.0 69.8 96 96 A E H X> S+ 0 0 53 -3,-0.8 4,-1.4 1,-0.3 3,-1.1 0.790 90.8 70.2 -58.1 -27.3 46.3 92.2 71.5 97 97 A L H <> S+ 0 0 2 -3,-1.3 4,-2.2 -4,-0.4 -1,-0.3 0.756 88.4 62.6 -64.6 -22.9 47.4 91.0 68.1 98 98 A R H S+ 0 0 0 -4,-2.2 5,-2.9 1,-0.2 -1,-0.2 0.926 110.0 47.8 -56.5 -47.2 52.5 92.9 65.1 102 102 A K H ><5S+ 0 0 93 -4,-2.0 3,-3.2 1,-0.2 -2,-0.2 0.952 107.6 53.8 -59.5 -52.2 54.5 95.7 66.5 103 103 A R H 3<5S+ 0 0 161 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.821 107.8 52.7 -52.2 -33.1 57.0 93.5 68.4 104 104 A A T 3<5S- 0 0 30 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.378 121.7-110.5 -85.7 4.8 57.6 91.8 65.0 105 105 A G T < 5S+ 0 0 70 -3,-3.2 2,-0.6 1,-0.2 -3,-0.2 0.807 74.2 138.1 73.1 27.5 58.3 95.2 63.5 106 106 A V < - 0 0 4 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.2 -0.923 49.3-139.2-112.2 118.2 55.1 95.0 61.4 107 107 A E E -b 2 0A 124 -106,-0.7 -104,-2.3 -2,-0.6 2,-0.3 -0.521 24.9-160.2 -71.4 137.8 53.0 98.2 61.1 108 108 A S E -b 3 0A 10 -106,-0.2 2,-0.3 -2,-0.2 -104,-0.2 -0.912 10.7-163.1-124.6 152.8 49.3 97.4 61.3 109 109 A Y E -b 4 0A 53 -106,-2.5 -104,-3.3 -2,-0.3 2,-0.5 -0.970 11.3-141.4-132.1 146.6 46.1 99.2 60.3 110 110 A V E -b 5 0A 8 -2,-0.3 2,-0.6 -106,-0.2 -104,-0.2 -0.932 9.5-169.7-113.7 129.7 42.5 98.7 61.3 111 111 A I E -b 6 0A 4 -106,-3.1 -104,-2.4 -2,-0.5 -94,-0.1 -0.969 21.6-144.3-117.2 112.9 39.5 99.0 58.9 112 112 A H - 0 0 8 -2,-0.6 -95,-0.4 -106,-0.2 -92,-0.2 -0.163 16.7-173.3 -73.2 168.0 36.3 99.0 60.8 113 113 A A - 0 0 0 265,-0.1 267,-0.2 -97,-0.1 -97,-0.1 -0.953 45.1 -63.5-153.8 161.1 33.0 97.5 59.7 114 114 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -106,-0.1 -0.300 57.7-158.6 -55.7 132.6 29.4 97.5 61.1 115 115 A S >> - 0 0 0 263,-0.3 4,-1.9 -29,-0.2 3,-1.1 -0.827 28.9-125.0-114.9 150.5 29.4 95.8 64.6 116 116 A I H 3> S+ 0 0 0 -2,-0.3 4,-0.9 1,-0.2 -1,-0.1 0.813 107.6 71.9 -63.2 -24.7 26.6 94.3 66.6 117 117 A Y H 34 S+ 0 0 13 1,-0.2 -1,-0.2 2,-0.2 -26,-0.0 0.847 110.7 26.8 -60.9 -34.5 27.6 96.7 69.3 118 118 A S H X4 S+ 0 0 0 -3,-1.1 3,-2.0 1,-0.1 -1,-0.2 0.667 107.0 74.8-100.0 -20.0 26.2 99.7 67.4 119 119 A A H >< S+ 0 0 0 -4,-1.9 3,-2.2 1,-0.3 4,-0.2 0.691 74.0 84.3 -65.1 -15.9 23.6 97.7 65.5 120 120 A V G ><> + 0 0 1 -4,-0.9 3,-2.3 1,-0.3 5,-0.6 0.724 69.6 82.9 -56.3 -18.2 21.6 97.6 68.7 121 121 A G G X 5S+ 0 0 1 -3,-2.0 3,-1.9 1,-0.3 -1,-0.3 0.835 76.4 67.5 -55.6 -30.6 20.4 101.0 67.6 122 122 A I G < 5S+ 0 0 5 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.608 86.4 69.3 -69.9 -8.7 17.8 99.2 65.4 123 123 A T G < 5S- 0 0 0 -3,-2.3 -1,-0.3 2,-0.2 -2,-0.2 0.581 110.0-120.6 -80.9 -10.0 16.1 98.0 68.6 124 124 A G T < 5S+ 0 0 2 -3,-1.9 2,-0.4 1,-0.3 125,-0.2 0.406 71.5 132.1 87.4 -5.7 15.0 101.6 69.3 125 125 A L S - 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0 0 2 -9,-2.2 58,-0.6 -2,-0.5 2,-0.2 -0.369 26.1-144.4 -63.3 131.6 23.4 80.0 71.2 177 177 A T > - 0 0 34 -2,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.527 24.0-113.5 -92.5 162.8 19.9 81.2 70.6 178 178 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.830 118.9 58.7 -63.1 -31.0 18.1 83.9 72.7 179 179 A N H > S+ 0 0 31 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.946 105.6 46.4 -63.6 -48.2 15.8 81.1 73.8 180 180 A E H > S+ 0 0 78 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.868 111.9 52.2 -62.5 -35.7 18.7 79.1 75.3 181 181 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.912 109.2 49.2 -66.7 -42.5 20.0 82.3 76.9 182 182 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.909 110.2 51.1 -63.1 -42.7 16.7 83.0 78.6 183 183 A E H X S+ 0 0 75 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.935 111.2 48.0 -60.3 -46.3 16.4 79.5 79.9 184 184 A L H X S+ 0 0 19 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.911 111.3 50.4 -60.6 -44.0 19.9 79.7 81.4 185 185 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.873 107.4 53.3 -63.0 -38.4 19.1 83.1 83.0 186 186 A L H X S+ 0 0 36 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.869 109.2 49.9 -65.3 -34.7 15.9 81.7 84.5 187 187 A K H X S+ 0 0 109 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.879 109.7 50.3 -70.7 -36.7 17.9 78.9 86.0 188 188 A V H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 5,-0.3 0.874 109.6 51.7 -68.1 -36.0 20.4 81.4 87.4 189 189 A E H X S+ 0 0 24 -4,-2.2 4,-3.8 1,-0.2 6,-0.2 0.926 105.1 54.8 -64.5 -45.3 17.6 83.4 88.9 190 190 A D H < S+ 0 0 114 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.778 114.9 42.4 -58.9 -26.1 16.2 80.2 90.6 191 191 A M H < S+ 0 0 126 -4,-1.0 -2,-0.2 -3,-0.2 -1,-0.2 0.869 126.9 27.4 -88.8 -42.6 19.6 79.8 92.2 192 192 A K H < S- 0 0 87 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.762 81.7-157.5 -91.6 -28.7 20.4 83.4 93.2 193 193 A K < + 0 0 146 -4,-3.8 -3,-0.1 -5,-0.3 -4,-0.1 0.850 41.2 142.5 52.6 41.1 16.8 84.7 93.6 194 194 A G - 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