==== 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 OXIDOREDUCTASE 05-JUL-08 3DON . COMPND 2 MOLECULE: SHIKIMATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS EPIDERMIDIS; . AUTHOR C.HAN,T.HU,D.WU,J.ZHOU,X.SHEN,D.QU,H.JIANG . 264 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13352.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 1 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 . 19 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 28.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 0 0 2 1 1 0 0 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 3 0 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 . 0 0 1 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 99 0, 0.0 30,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 154.4 1.2 -2.8 10.9 2 2 A K E +a 31 0A 72 51,-0.3 53,-2.8 28,-0.2 54,-0.9 -0.964 360.0 172.4-116.5 120.0 4.8 -4.1 10.9 3 3 A F E +ab 32 56A 0 28,-2.0 30,-1.6 -2,-0.5 2,-0.3 -0.749 2.3 174.8-123.9 166.8 6.7 -4.8 7.7 4 4 A A E -ab 33 57A 0 52,-0.8 54,-2.7 28,-0.3 2,-0.4 -0.967 28.6-130.9-159.7 161.8 10.3 -5.7 6.9 5 5 A V E -ab 34 58A 3 28,-1.9 30,-2.8 -2,-0.3 2,-0.3 -0.999 25.9-157.0-119.3 125.7 12.8 -6.7 4.2 6 6 A I E +ab 35 59A 0 52,-2.6 54,-2.6 -2,-0.4 2,-0.3 -0.837 33.4 119.4-103.1 146.3 15.1 -9.7 5.1 7 7 A G E -a 36 0A 0 28,-1.2 30,-2.2 -2,-0.3 3,-0.2 -0.952 57.3 -95.1 175.8 168.2 18.5 -10.3 3.5 8 8 A N S S+ 0 0 56 53,-2.7 2,-0.1 1,-0.4 31,-0.1 -0.842 114.9 20.3-151.0 110.7 22.2 -10.6 4.2 9 9 A P S S+ 0 0 108 0, 0.0 -1,-0.4 0, 0.0 52,-0.0 0.678 82.7 162.5 -68.1 178.3 23.6 -8.0 3.9 10 10 A I > + 0 0 15 -3,-0.2 3,-1.9 -2,-0.1 -2,-0.1 0.516 44.6 92.6-138.6 -17.8 20.6 -5.6 4.1 11 11 A S T 3 S+ 0 0 106 1,-0.3 23,-0.0 23,-0.1 25,-0.0 0.681 84.8 57.9 -69.0 -11.1 21.8 -2.0 4.8 12 12 A H T 3 S+ 0 0 172 2,-0.0 -1,-0.3 3,-0.0 2,-0.1 0.523 77.1 118.8 -90.7 -8.4 21.9 -1.1 1.1 13 13 A S < - 0 0 35 -3,-1.9 4,-0.2 1,-0.2 21,-0.1 -0.403 49.4-163.0 -62.3 133.0 18.2 -1.9 0.6 14 14 A L > + 0 0 28 1,-0.2 4,-2.1 2,-0.1 5,-0.2 0.314 69.3 96.6 -96.8 1.8 16.2 1.1 -0.5 15 15 A S H > S+ 0 0 5 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.899 78.6 51.0 -58.8 -47.6 13.0 -0.7 0.4 16 16 A P H > S+ 0 0 23 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.913 113.1 45.7 -61.3 -37.4 12.6 0.8 3.8 17 17 A L H > S+ 0 0 59 -4,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.861 115.5 46.6 -63.8 -46.1 13.0 4.4 2.5 18 18 A M H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.906 112.8 48.5 -63.3 -47.2 10.6 3.9 -0.4 19 19 A H H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.832 107.6 56.3 -66.9 -32.5 8.0 2.2 1.7 20 20 A H H X S+ 0 0 67 -4,-1.6 4,-2.3 -5,-0.3 -1,-0.2 0.897 103.0 53.6 -67.7 -35.8 8.2 5.0 4.2 21 21 A A H X S+ 0 0 10 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.873 109.5 49.9 -63.4 -35.2 7.4 7.6 1.5 22 22 A N H X S+ 0 0 0 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.943 109.2 50.5 -67.6 -47.2 4.3 5.6 0.7 23 23 A F H <>S+ 0 0 6 -4,-2.4 5,-2.4 1,-0.2 4,-0.4 0.890 111.2 50.0 -52.4 -43.7 3.3 5.4 4.4 24 24 A Q H ><5S+ 0 0 151 -4,-2.3 3,-0.7 3,-0.2 -1,-0.2 0.895 109.6 48.6 -63.9 -46.1 3.7 9.2 4.6 25 25 A S H 3<5S+ 0 0 53 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.841 119.5 39.5 -63.1 -34.9 1.6 10.0 1.5 26 26 A L T 3<5S- 0 0 57 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.350 108.0-122.8 -95.8 3.7 -1.2 7.7 2.7 27 27 A N T < 5 + 0 0 140 -3,-0.7 2,-0.4 -4,-0.4 -3,-0.2 0.864 54.5 157.4 48.6 45.2 -1.0 8.7 6.5 28 28 A L < - 0 0 47 -5,-2.4 2,-1.1 -6,-0.2 -1,-0.2 -0.819 41.0-144.9 -95.4 135.7 -0.4 5.1 7.6 29 29 A E + 0 0 192 -2,-0.4 2,-0.3 2,-0.0 -5,-0.0 -0.694 53.6 133.0 -98.9 75.8 1.4 4.6 11.0 30 30 A N - 0 0 30 -2,-1.1 2,-0.3 -10,-0.1 -28,-0.2 -0.794 50.2-129.3-120.6 164.9 3.3 1.5 9.9 31 31 A T E -a 2 0A 50 -30,-2.1 -28,-2.0 -2,-0.3 2,-0.3 -0.880 16.3-177.9-108.8 148.9 6.9 0.3 10.2 32 32 A Y E +a 3 0A 3 -2,-0.3 2,-0.4 -30,-0.2 -28,-0.3 -0.873 20.6 179.4-137.3 116.2 9.1 -1.1 7.4 33 33 A E E -a 4 0A 82 -30,-1.6 -28,-1.9 -2,-0.3 2,-0.5 -0.922 33.8-121.0-123.5 141.9 12.5 -2.2 8.7 34 34 A A E -a 5 0A 47 -2,-0.4 2,-0.6 -30,-0.2 -28,-0.2 -0.648 31.8-161.8 -72.0 120.9 15.7 -3.7 7.3 35 35 A I E -a 6 0A 15 -30,-2.8 -28,-1.2 -2,-0.5 2,-0.6 -0.933 9.8-143.7-113.2 111.1 16.2 -7.0 9.1 36 36 A N E +a 7 0A 86 -2,-0.6 -28,-0.2 -30,-0.2 -30,-0.1 -0.624 23.8 176.5 -73.2 116.0 19.7 -8.5 8.9 37 37 A V - 0 0 0 -30,-2.2 5,-0.1 -2,-0.6 -1,-0.0 -0.801 15.7-153.4-127.1 95.0 19.4 -12.3 8.7 38 38 A P >> - 0 0 21 0, 0.0 3,-2.1 0, 0.0 4,-0.7 -0.283 27.8-116.4 -56.2 144.9 22.7 -14.2 8.3 39 39 A V G >4 S+ 0 0 66 1,-0.3 3,-1.0 2,-0.2 4,-0.4 0.851 116.2 61.3 -47.2 -40.0 22.5 -17.6 6.6 40 40 A N G 34 S+ 0 0 122 1,-0.2 -1,-0.3 2,-0.1 3,-0.0 0.601 109.6 40.1 -66.5 -15.2 23.7 -19.2 9.9 41 41 A Q G X4 S+ 0 0 87 -3,-2.1 3,-2.1 1,-0.1 -1,-0.2 0.360 88.4 97.6-103.7 -5.6 20.6 -17.9 11.7 42 42 A F G X< + 0 0 3 -3,-1.0 3,-2.0 -4,-0.7 4,-0.2 0.777 69.2 67.1 -67.8 -27.5 18.2 -18.6 8.8 43 43 A Q G 3 S+ 0 0 105 -4,-0.4 -1,-0.3 1,-0.3 3,-0.3 0.749 102.0 52.7 -58.8 -22.7 16.9 -21.9 10.3 44 44 A D G X> S+ 0 0 69 -3,-2.1 4,-2.3 1,-0.2 3,-0.6 0.212 73.1 119.6 -94.3 13.7 15.4 -19.7 13.1 45 45 A I H <> + 0 0 0 -3,-2.0 4,-2.5 1,-0.2 5,-0.4 0.837 68.9 56.3 -49.8 -40.9 13.6 -17.3 10.6 46 46 A K H 3> S+ 0 0 73 -3,-0.3 4,-2.7 -4,-0.2 -1,-0.2 0.936 111.7 42.6 -59.6 -44.3 10.1 -18.1 12.0 47 47 A K H <> S+ 0 0 127 -3,-0.6 4,-2.4 2,-0.2 5,-0.3 0.918 111.7 56.2 -63.1 -46.0 11.1 -17.0 15.5 48 48 A I H X S+ 0 0 21 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.900 118.0 32.3 -56.2 -46.9 13.0 -14.0 14.2 49 49 A I H ><>S+ 0 0 1 -4,-2.5 5,-1.4 -5,-0.2 3,-0.7 0.911 118.5 52.3 -74.8 -47.2 9.9 -12.6 12.3 50 50 A S H ><5S+ 0 0 67 -4,-2.7 3,-1.5 -5,-0.4 -2,-0.2 0.851 102.7 59.2 -62.7 -38.5 7.2 -13.8 14.8 51 51 A E H 3<5S+ 0 0 144 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.806 107.1 47.8 -60.2 -34.2 8.9 -12.3 17.8 52 52 A K T <<5S- 0 0 67 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.385 109.0-122.9 -91.4 9.4 8.6 -8.9 16.2 53 53 A S T < 5 + 0 0 84 -3,-1.5 2,-0.4 -4,-0.2 -51,-0.3 0.894 43.9 179.4 54.7 44.1 4.9 -9.3 15.2 54 54 A I < - 0 0 5 -5,-1.4 -1,-0.2 1,-0.1 -51,-0.2 -0.685 21.7-165.6 -81.5 130.1 5.7 -8.7 11.5 55 55 A D S S- 0 0 52 -53,-2.8 34,-1.9 -2,-0.4 2,-0.3 0.507 70.4 -8.8 -87.4 -13.8 2.6 -8.8 9.2 56 56 A G E -bC 3 88A 0 -54,-0.9 -52,-0.8 32,-0.2 2,-0.3 -0.904 62.4-167.5 179.5 149.4 4.5 -9.1 5.9 57 57 A F E -bC 4 87A 0 30,-1.9 30,-2.4 -2,-0.3 -52,-0.2 -0.983 19.5-128.5-152.9 143.0 8.1 -8.9 4.6 58 58 A N E -bC 5 86A 5 -54,-2.7 -52,-2.6 -2,-0.3 2,-0.4 -0.507 25.1-144.1 -79.5 157.7 10.1 -8.6 1.3 59 59 A V E +b 6 0A 5 26,-1.8 -52,-0.2 -54,-0.2 2,-0.2 -0.998 25.0 164.1-131.3 124.1 12.9 -11.1 0.7 60 60 A T > + 0 0 48 -54,-2.6 3,-2.2 -2,-0.4 4,-0.2 -0.487 39.1 9.3-124.4-160.4 16.2 -10.2 -1.0 61 61 A I T 3 S+ 0 0 122 1,-0.3 -53,-2.7 -2,-0.2 -1,-0.2 -0.297 120.3 4.5 -66.4 138.3 19.7 -11.7 -1.4 62 62 A P T 3 S+ 0 0 38 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 -0.714 123.3 59.2-106.2 39.6 20.6 -14.5 -0.5 63 63 A H <> + 0 0 0 -3,-2.2 4,-2.3 -57,-0.2 5,-0.2 0.358 61.4 105.1-114.8 1.6 17.1 -15.9 0.7 64 64 A K T 4 S+ 0 0 48 1,-0.2 20,-2.9 -4,-0.2 4,-0.2 0.823 102.7 24.4 -59.0 -27.1 14.7 -15.8 -2.3 65 65 A E T >4 S+ 0 0 124 18,-0.2 3,-1.4 -3,-0.2 -1,-0.2 0.827 117.5 62.4 -96.9 -42.4 15.0 -19.5 -2.7 66 66 A R T 34 S+ 0 0 94 -4,-0.3 4,-0.2 1,-0.3 -2,-0.2 0.761 96.5 61.6 -53.5 -33.3 16.0 -20.3 0.9 67 67 A I T >< S+ 0 0 0 -4,-2.3 3,-2.0 17,-0.2 -1,-0.3 0.813 83.4 81.5 -62.9 -31.9 12.7 -19.0 2.2 68 68 A I G X S+ 0 0 50 -3,-1.4 3,-2.3 1,-0.3 -1,-0.2 0.815 82.9 55.2 -53.1 -51.2 10.5 -21.5 0.3 69 69 A P G 3 S+ 0 0 109 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.664 105.6 57.8 -51.8 -19.5 10.7 -24.6 2.7 70 70 A Y G < S+ 0 0 72 -3,-2.0 2,-0.2 -4,-0.2 -2,-0.2 0.420 87.8 98.7 -95.0 -3.7 9.5 -22.3 5.5 71 71 A L < - 0 0 23 -3,-2.3 24,-0.2 -4,-0.2 3,-0.1 -0.550 62.5-150.3 -85.9 152.5 6.2 -21.3 3.8 72 72 A D S S- 0 0 78 22,-2.6 2,-0.3 1,-0.4 23,-0.2 0.775 85.1 -5.8 -86.3 -30.9 2.8 -22.8 4.4 73 73 A D E -d 95 0A 93 21,-1.4 23,-2.3 -5,-0.0 -1,-0.4 -0.957 63.5-157.8-157.6 169.2 1.7 -22.1 0.9 74 74 A I E -d 96 0A 24 -2,-0.3 23,-0.2 21,-0.2 13,-0.0 -0.993 20.7-116.8-156.0 135.8 3.1 -20.3 -2.2 75 75 A N > - 0 0 35 21,-3.0 4,-2.4 -2,-0.3 5,-0.2 -0.180 28.9-108.5 -77.6 173.7 1.4 -18.8 -5.3 76 76 A E H > S+ 0 0 134 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.839 115.3 56.8 -71.3 -37.0 1.9 -19.9 -8.9 77 77 A Q H > S+ 0 0 68 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.899 113.6 43.1 -57.2 -40.9 3.9 -16.9 -10.0 78 78 A A H >>S+ 0 0 0 18,-0.2 4,-1.4 2,-0.2 5,-1.4 0.932 114.4 47.7 -75.9 -43.6 6.4 -17.7 -7.3 79 79 A K H <5S+ 0 0 115 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.881 107.1 60.3 -60.3 -41.8 6.4 -21.6 -7.9 80 80 A S H <5S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.889 115.8 29.9 -54.6 -46.2 6.9 -20.9 -11.6 81 81 A V H <5S- 0 0 27 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.555 105.0-123.8 -91.3 -10.1 10.2 -19.0 -11.2 82 82 A G T <5S+ 0 0 35 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.773 76.7 97.4 74.9 27.6 11.4 -20.9 -8.1 83 83 A A < - 0 0 12 -5,-1.4 2,-0.4 -6,-0.2 -2,-0.2 -0.996 56.7-151.4-148.8 143.3 11.8 -17.8 -5.9 84 84 A V + 0 0 0 -20,-2.9 14,-0.2 -2,-0.3 -17,-0.2 -0.969 18.9 166.2-115.7 126.9 9.8 -15.7 -3.3 85 85 A N + 0 0 3 12,-1.3 -26,-1.8 -2,-0.4 2,-0.4 0.454 69.4 48.6-108.5 -6.2 10.2 -12.0 -2.9 86 86 A T E -CE 58 97A 0 11,-2.0 11,-2.5 -28,-0.2 2,-0.4 -0.998 60.0-170.4-140.4 126.9 7.1 -11.3 -0.8 87 87 A V E -CE 57 96A 0 -30,-2.4 -30,-1.9 -2,-0.4 2,-0.5 -0.973 6.9-159.1-123.2 134.6 5.7 -13.1 2.4 88 88 A L E -CE 56 95A 26 7,-2.3 7,-2.6 -2,-0.4 2,-0.7 -0.974 5.6-154.7-109.0 126.7 2.3 -12.5 3.9 89 89 A V E + E 0 94A 24 -34,-1.9 2,-0.5 -2,-0.5 5,-0.2 -0.907 22.4 171.1-103.7 109.4 1.8 -13.5 7.5 90 90 A K E > S- E 0 93A 131 3,-2.5 3,-1.9 -2,-0.7 -2,-0.1 -0.969 73.4 -20.8-131.8 109.8 -2.0 -14.1 7.9 91 91 A D T 3 S- 0 0 148 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.893 126.2 -56.6 53.1 45.8 -3.1 -15.6 11.2 92 92 A G T 3 S+ 0 0 49 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.344 111.4 121.6 70.4 -7.6 0.5 -16.8 11.7 93 93 A K E < - E 0 90A 115 -3,-1.9 -3,-2.5 -21,-0.0 2,-0.6 -0.705 59.6-134.2 -81.1 144.0 0.5 -18.8 8.4 94 94 A W E - E 0 89A 0 -2,-0.3 -22,-2.6 -5,-0.2 -21,-1.4 -0.876 22.0-171.7-105.9 117.9 3.3 -17.7 5.9 95 95 A I E -dE 73 88A 34 -7,-2.6 -7,-2.3 -2,-0.6 2,-0.4 -0.948 12.8-141.2-117.9 123.6 2.1 -17.3 2.3 96 96 A G E +dE 74 87A 0 -23,-2.3 -21,-3.0 -2,-0.5 2,-0.2 -0.730 23.8 166.9 -94.8 134.8 4.6 -16.7 -0.5 97 97 A Y E - E 0 86A 53 -11,-2.5 -11,-2.0 -2,-0.4 -12,-1.3 -0.800 24.7-143.8-128.8 166.1 4.3 -14.4 -3.5 98 98 A N + 0 0 12 -2,-0.2 4,-0.4 -14,-0.2 3,-0.2 -0.869 19.0 171.2-139.0 105.1 6.6 -13.0 -6.2 99 99 A T > + 0 0 3 -2,-0.3 4,-1.5 1,-0.1 137,-0.2 0.270 55.3 92.6 -96.6 9.1 6.0 -9.5 -7.3 100 100 A D H > S+ 0 0 36 2,-0.2 4,-2.2 3,-0.2 -1,-0.1 0.949 89.0 41.3 -70.1 -50.1 9.2 -8.9 -9.5 101 101 A G H > S+ 0 0 8 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.919 119.1 45.3 -63.7 -44.3 7.8 -10.0 -12.9 102 102 A I H > S+ 0 0 31 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.842 110.3 55.5 -71.8 -33.1 4.4 -8.3 -12.5 103 103 A G H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.933 108.1 48.1 -64.3 -45.8 6.2 -5.2 -11.2 104 104 A Y H X S+ 0 0 3 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.967 115.4 44.2 -51.8 -56.0 8.3 -4.9 -14.3 105 105 A V H X S+ 0 0 3 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.878 110.1 54.8 -64.2 -41.5 5.3 -5.4 -16.6 106 106 A N H X S+ 0 0 21 -4,-2.7 4,-0.7 1,-0.2 -1,-0.2 0.894 111.9 45.4 -63.7 -37.5 3.1 -2.9 -14.7 107 107 A G H >X S+ 0 0 0 -4,-2.0 3,-0.9 -5,-0.2 4,-0.5 0.939 112.1 50.8 -61.4 -50.6 5.8 -0.3 -15.1 108 108 A L H >X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 3,-1.1 0.870 102.9 60.6 -60.1 -41.2 6.3 -1.1 -18.8 109 109 A K H 3< S+ 0 0 82 -4,-2.8 -1,-0.2 1,-0.2 5,-0.2 0.777 102.4 53.0 -52.4 -34.3 2.5 -0.8 -19.5 110 110 A Q H << S+ 0 0 129 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.551 116.9 34.5 -85.8 -11.4 2.4 2.9 -18.3 111 111 A I H << S+ 0 0 91 -3,-1.1 2,-0.5 -4,-0.5 -2,-0.2 0.549 108.6 68.5-113.8 -11.8 5.3 4.1 -20.6 112 112 A Y S >< S- 0 0 48 -4,-1.8 3,-0.5 -5,-0.2 2,-0.5 -0.937 74.9-140.9-111.0 126.5 4.7 2.0 -23.7 113 113 A E T 3 S+ 0 0 185 -2,-0.5 -3,-0.1 1,-0.2 -4,-0.0 -0.713 80.0 6.4 -87.1 123.1 1.6 2.6 -25.8 114 114 A G T > + 0 0 40 -2,-0.5 3,-1.4 -5,-0.2 4,-0.3 0.920 64.3 168.3 77.8 44.7 -0.2 -0.5 -27.1 115 115 A I G X S+ 0 0 17 -3,-0.5 3,-1.0 1,-0.3 26,-0.1 0.758 70.4 73.3 -59.3 -25.8 1.8 -3.3 -25.5 116 116 A E G 3 S+ 0 0 99 1,-0.2 25,-2.9 24,-0.2 -1,-0.3 0.863 104.8 37.4 -53.9 -35.7 -0.9 -5.7 -26.7 117 117 A D G < S+ 0 0 97 -3,-1.4 -1,-0.2 24,-0.2 -2,-0.2 0.337 91.5 122.9-103.0 3.3 0.5 -5.4 -30.3 118 118 A A < - 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