==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-APR-03 1P77 . COMPND 2 MOLECULE: SHIKIMATE 5-DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR S.YE,F.VON DELFT,A.BROOUN,M.W.KNUTH,R.V.SWANSON,D.E.MCREE . 265 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12314.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 194 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 3.4 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0.4 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 . 18 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 32.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 1 0 3 1 1 0 1 3 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 1 2 2 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 PARALLEL BRIDGES PER LADDER . 0 0 1 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 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 0 150 0, 0.0 30,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 116.5 24.1 38.9 -6.3 2 2 A D E -a 31 0A 44 28,-0.5 30,-2.2 1,-0.1 2,-0.5 -0.350 360.0-144.9 -65.4 139.8 25.0 37.4 -2.9 3 3 A L E +a 32 0A 51 51,-0.3 53,-2.5 28,-0.2 54,-1.0 -0.917 25.4 164.1-116.2 130.6 26.8 34.1 -3.2 4 4 A Y E -ab 33 57A 3 28,-2.3 30,-2.1 -2,-0.5 2,-0.3 -0.879 11.5-179.4-128.7 165.1 26.6 31.0 -0.9 5 5 A A E -ab 34 58A 0 52,-0.8 54,-3.0 -2,-0.3 2,-0.5 -0.971 29.2-121.5-155.6 167.6 27.7 27.5 -1.6 6 6 A V E -ab 35 59A 2 28,-1.8 30,-2.9 -2,-0.3 2,-0.5 -0.985 29.0-155.1-111.8 129.7 28.0 24.0 -0.2 7 7 A W E +ab 36 60A 6 52,-2.4 54,-3.2 -2,-0.5 2,-0.3 -0.923 34.6 115.7-107.6 132.5 31.6 22.6 -0.1 8 8 A G E -a 37 0A 0 28,-1.6 30,-2.5 -2,-0.5 3,-0.2 -0.975 55.7 -97.4-173.0 176.3 32.2 18.9 -0.1 9 9 A N S S+ 0 0 51 53,-2.4 2,-0.2 1,-0.6 28,-0.0 -0.741 114.0 23.6-158.5 106.7 33.8 15.9 -2.0 10 10 A P S S+ 0 0 85 0, 0.0 -1,-0.6 0, 0.0 28,-0.0 0.606 79.3 154.3 -77.6 174.8 31.9 14.5 -3.5 11 11 A I > + 0 0 13 -3,-0.2 3,-2.6 -2,-0.2 -2,-0.1 0.425 46.1 95.5-137.2 -16.4 29.3 17.3 -4.0 12 12 A A T 3 S+ 0 0 105 1,-0.3 23,-0.0 -4,-0.1 25,-0.0 0.790 87.1 52.9 -49.8 -32.2 27.6 16.3 -7.2 13 13 A Q T 3 S+ 0 0 109 2,-0.0 -1,-0.3 0, 0.0 -2,-0.0 0.570 82.0 131.1 -80.1 -8.1 24.8 14.6 -5.2 14 14 A S < - 0 0 26 -3,-2.6 4,-0.2 1,-0.2 -3,-0.1 -0.199 38.0-173.6 -64.3 134.3 24.1 17.6 -3.0 15 15 A K > + 0 0 61 1,-0.1 4,-2.7 2,-0.1 5,-0.2 0.311 65.1 98.9 -91.8 -7.6 20.5 18.8 -2.5 16 16 A S H > S+ 0 0 6 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.917 80.3 48.9 -50.9 -49.3 21.7 21.8 -0.6 17 17 A P H > S+ 0 0 30 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.926 112.9 48.7 -55.9 -46.0 21.4 24.2 -3.6 18 18 A L H > S+ 0 0 67 -4,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.922 116.0 44.1 -59.3 -44.6 17.8 22.9 -4.3 19 19 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.968 114.2 47.3 -66.9 -50.2 16.9 23.4 -0.7 20 20 A Q H X S+ 0 0 1 -4,-3.3 4,-2.6 1,-0.2 -1,-0.2 0.840 108.8 55.5 -63.8 -35.6 18.5 26.8 -0.2 21 21 A N H X S+ 0 0 109 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.928 110.5 45.4 -59.3 -46.6 17.0 28.1 -3.5 22 22 A K H X S+ 0 0 52 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.896 111.5 52.6 -67.1 -36.7 13.6 27.2 -2.1 23 23 A L H X S+ 0 0 0 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.909 111.2 47.2 -64.4 -38.4 14.4 28.7 1.2 24 24 A A H <>S+ 0 0 7 -4,-2.6 5,-2.6 2,-0.2 4,-0.4 0.897 111.6 50.6 -68.3 -43.8 15.4 31.9 -0.5 25 25 A A H ><5S+ 0 0 62 -4,-2.5 3,-1.3 3,-0.2 -2,-0.2 0.937 108.0 51.7 -55.6 -51.9 12.3 32.0 -2.6 26 26 A Q H 3<5S+ 0 0 57 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.706 118.6 37.3 -54.9 -37.6 10.0 31.5 0.3 27 27 A T T 3<5S- 0 0 18 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.293 107.7-123.9-100.0 3.9 11.6 34.4 2.2 28 28 A H T < 5 + 0 0 164 -3,-1.3 2,-0.5 -4,-0.4 -3,-0.2 0.936 54.1 158.6 48.4 49.5 12.1 36.6 -0.9 29 29 A Q < - 0 0 58 -5,-2.6 2,-0.9 -6,-0.1 -1,-0.2 -0.900 40.6-133.4-100.5 135.2 15.9 36.8 -0.2 30 30 A T + 0 0 103 -2,-0.5 -28,-0.5 -3,-0.1 2,-0.3 -0.792 58.4 107.8 -93.8 108.3 17.9 37.7 -3.3 31 31 A M E -a 2 0A 20 -2,-0.9 2,-0.3 -30,-0.1 -28,-0.2 -0.974 53.7-130.0-167.4 169.0 20.9 35.3 -3.3 32 32 A E E -a 3 0A 90 -30,-2.2 -28,-2.3 -2,-0.3 2,-0.4 -0.984 11.0-161.4-138.2 147.9 22.3 32.3 -5.1 33 33 A Y E +a 4 0A 22 -2,-0.3 -28,-0.3 -30,-0.2 2,-0.2 -0.997 15.8 178.5-134.2 121.4 23.6 29.0 -3.7 34 34 A I E -a 5 0A 53 -30,-2.1 -28,-1.8 -2,-0.4 2,-0.5 -0.693 30.2-107.4-120.6 170.7 25.9 26.8 -5.7 35 35 A A E -a 6 0A 50 -2,-0.2 2,-0.4 -30,-0.2 -28,-0.2 -0.884 31.0-167.1-101.8 133.3 27.8 23.5 -5.3 36 36 A K E -a 7 0A 83 -30,-2.9 -28,-1.6 -2,-0.5 2,-0.8 -0.973 17.2-137.3-122.6 128.6 31.5 23.6 -4.9 37 37 A L E -a 8 0A 98 -2,-0.4 2,-0.5 -30,-0.2 -28,-0.2 -0.690 21.1-146.6 -85.0 112.7 33.9 20.6 -5.1 38 38 A G - 0 0 0 -30,-2.5 2,-0.2 -2,-0.8 5,-0.1 -0.685 15.0-126.0 -80.5 128.5 36.4 20.9 -2.4 39 39 A D > - 0 0 69 -2,-0.5 4,-1.8 1,-0.1 5,-0.1 -0.516 17.2-127.8 -69.3 139.3 39.8 19.5 -3.3 40 40 A L T 4 S+ 0 0 89 -2,-0.2 -1,-0.1 1,-0.2 -31,-0.0 0.808 107.0 23.6 -62.4 -27.9 40.9 16.9 -0.8 41 41 A D T 4 S+ 0 0 135 2,-0.1 3,-0.5 1,-0.0 4,-0.2 0.831 128.7 42.4 -99.6 -44.3 44.2 18.7 -0.4 42 42 A A T >> S+ 0 0 26 1,-0.2 4,-2.6 2,-0.1 3,-0.6 0.467 76.8 110.6 -87.7 0.3 43.5 22.3 -1.5 43 43 A F H 3X S+ 0 0 0 -4,-1.8 4,-3.2 1,-0.2 5,-0.2 0.857 76.2 53.0 -41.5 -53.3 40.2 22.7 0.2 44 44 A E H 3> S+ 0 0 46 -3,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.918 113.4 42.9 -52.0 -46.6 41.5 25.3 2.8 45 45 A Q H <> S+ 0 0 118 -3,-0.6 4,-2.5 1,-0.2 5,-0.2 0.922 115.0 49.5 -67.9 -44.8 43.0 27.5 0.1 46 46 A Q H X S+ 0 0 68 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.909 111.6 49.8 -60.5 -42.7 40.0 27.2 -2.2 47 47 A L H X S+ 0 0 0 -4,-3.2 4,-2.1 -5,-0.3 5,-0.2 0.971 111.6 46.6 -62.0 -54.0 37.6 28.0 0.7 48 48 A L H X S+ 0 0 78 -4,-2.4 4,-3.1 1,-0.2 -1,-0.2 0.891 111.9 51.4 -55.7 -41.4 39.6 31.1 1.7 49 49 A A H X S+ 0 0 40 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.900 106.2 57.0 -61.8 -38.4 39.8 32.3 -1.9 50 50 A F H <>S+ 0 0 8 -4,-2.1 5,-1.8 -5,-0.2 -2,-0.2 0.926 112.4 39.7 -60.1 -43.9 36.0 31.8 -2.1 51 51 A F H ><5S+ 0 0 7 -4,-2.1 3,-2.0 3,-0.2 -2,-0.2 0.893 112.1 55.8 -75.6 -35.9 35.5 34.2 0.9 52 52 A E H 3<5S+ 0 0 159 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.864 103.2 57.1 -62.7 -32.5 38.2 36.6 -0.3 53 53 A E T 3<5S- 0 0 160 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.303 130.9 -93.3 -81.0 6.1 36.3 36.8 -3.6 54 54 A G T < 5 + 0 0 48 -3,-2.0 -51,-0.3 1,-0.2 -3,-0.2 0.544 65.1 157.9 104.3 5.3 33.3 38.0 -1.7 55 55 A A < - 0 0 2 -5,-1.8 -1,-0.2 1,-0.1 -51,-0.2 -0.350 34.0-145.5 -63.3 146.9 31.0 35.0 -0.8 56 56 A K - 0 0 87 -53,-2.5 34,-2.6 1,-0.3 2,-0.3 0.756 63.8 -41.5 -85.9 -28.6 28.7 35.6 2.1 57 57 A G E -bC 4 89A 0 -54,-1.0 -52,-0.8 32,-0.3 2,-0.3 -0.980 52.7-153.8 179.8 178.4 28.7 32.1 3.6 58 58 A C E -bC 5 88A 0 30,-2.2 30,-2.9 -2,-0.3 2,-0.3 -0.993 18.9-118.1-162.8 160.0 28.6 28.4 2.9 59 59 A N E -bC 6 87A 3 -54,-3.0 -52,-2.4 -2,-0.3 2,-0.4 -0.740 26.5-150.4 -96.4 159.0 27.7 25.0 4.2 60 60 A I E +b 7 0A 3 26,-1.6 2,-0.2 -2,-0.3 -52,-0.2 -0.999 18.5 171.7-129.7 130.8 30.4 22.3 4.6 61 61 A T > + 0 0 40 -54,-3.2 3,-2.3 -2,-0.4 4,-0.1 -0.592 39.5 3.9-123.7-168.1 29.7 18.7 4.2 62 62 A S T 3 S+ 0 0 74 1,-0.3 -53,-2.4 -2,-0.2 -1,-0.2 -0.269 119.0 8.0 -62.2 149.6 32.1 15.6 4.1 63 63 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 -0.843 121.8 57.6-105.8 42.1 34.8 15.4 4.4 64 64 A F <> + 0 0 0 -3,-2.3 4,-2.9 -57,-0.2 5,-0.3 0.320 63.8 105.5-111.9 8.9 35.6 19.0 5.5 65 65 A K H > S+ 0 0 59 1,-0.2 4,-1.9 2,-0.2 20,-1.6 0.909 89.2 40.1 -55.2 -52.1 33.6 19.7 8.6 66 66 A E H > S+ 0 0 133 18,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.873 116.9 51.1 -55.7 -52.0 36.5 19.5 11.0 67 67 A R H > S+ 0 0 72 -4,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.862 109.0 49.7 -63.8 -38.4 38.8 21.3 8.7 68 68 A A H >X S+ 0 0 0 -4,-2.9 4,-0.9 1,-0.2 3,-0.8 0.941 107.5 55.4 -69.4 -40.7 36.3 24.1 8.1 69 69 A Y H >< S+ 0 0 21 -4,-1.9 3,-1.1 -5,-0.3 -2,-0.2 0.924 104.4 53.4 -56.5 -43.4 35.9 24.5 11.8 70 70 A Q H 3< S+ 0 0 139 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.745 104.8 56.8 -65.9 -22.6 39.7 24.9 12.2 71 71 A L H << S+ 0 0 41 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.662 86.1 105.5 -80.2 -20.9 39.7 27.7 9.6 72 72 A A << - 0 0 17 -3,-1.1 25,-0.2 -4,-0.9 3,-0.1 -0.260 57.8-154.1 -71.1 151.3 37.2 29.9 11.5 73 73 A D S S+ 0 0 92 23,-2.6 2,-0.3 1,-0.3 24,-0.2 0.821 85.0 12.5 -85.9 -38.5 38.0 33.1 13.4 74 74 A E E S-d 97 0A 84 22,-2.1 24,-2.7 25,-0.0 2,-0.3 -0.933 72.4-175.0-136.3 157.8 35.0 32.8 15.7 75 75 A Y E -d 98 0A 109 -2,-0.3 24,-0.2 22,-0.2 2,-0.1 -0.992 23.4-109.3-155.0 158.5 32.6 30.0 16.4 76 76 A S > - 0 0 11 22,-2.2 4,-2.7 -2,-0.3 5,-0.1 -0.344 35.9-108.2 -83.4 165.2 29.5 29.1 18.3 77 77 A Q H > S+ 0 0 102 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.883 121.8 57.7 -57.0 -39.5 29.2 26.8 21.3 78 78 A R H > S+ 0 0 71 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.897 109.2 42.6 -59.0 -43.4 27.6 24.3 19.0 79 79 A A H >>S+ 0 0 0 19,-0.3 4,-1.9 2,-0.2 5,-1.3 0.909 112.5 54.6 -70.4 -41.6 30.6 24.3 16.7 80 80 A K H <5S+ 0 0 99 -4,-2.7 -2,-0.2 2,-0.2 -1,-0.2 0.945 111.2 43.9 -57.7 -51.0 33.0 24.2 19.6 81 81 A L H <5S+ 0 0 6 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.931 117.8 44.3 -60.8 -47.0 31.4 21.1 21.1 82 82 A A H <5S- 0 0 4 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.759 94.6-146.4 -65.4 -23.6 31.1 19.3 17.7 83 83 A E T <5S+ 0 0 74 -4,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.867 74.4 81.1 50.5 39.3 34.7 20.4 16.9 84 84 A A < - 0 0 14 -5,-1.3 2,-0.4 -6,-0.2 -18,-0.3 -0.975 67.7-147.1-164.5 158.8 33.3 20.6 13.4 85 85 A C + 0 0 0 -20,-1.6 15,-0.2 -2,-0.3 -16,-0.2 -0.997 19.5 179.1-143.4 138.2 31.3 23.1 11.4 86 86 A N S S+ 0 0 2 13,-1.3 -26,-1.6 -2,-0.4 2,-0.4 0.347 77.1 51.9-113.4 -0.5 28.7 22.7 8.7 87 87 A T E -CE 59 99A 0 12,-1.8 12,-2.7 -28,-0.3 2,-0.4 -0.977 56.2-178.4-142.1 129.7 28.1 26.4 8.3 88 88 A L E -CE 58 98A 0 -30,-2.9 -30,-2.2 -2,-0.4 2,-0.4 -0.960 3.9-171.1-122.5 142.7 30.3 29.4 7.8 89 89 A K E -CE 57 97A 57 8,-2.2 8,-2.7 -2,-0.4 2,-0.9 -0.998 20.9-139.0-127.0 128.0 29.3 33.1 7.6 90 90 A K E - E 0 96A 63 -34,-2.6 6,-0.2 -2,-0.4 5,-0.1 -0.799 31.3-139.5 -83.9 114.4 31.7 35.7 6.6 91 91 A L > - 0 0 49 4,-3.4 3,-2.4 -2,-0.9 -34,-0.0 -0.272 20.6-105.7 -72.7 162.6 30.8 38.5 9.0 92 92 A D T 3 S+ 0 0 172 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.784 120.3 57.5 -61.1 -27.5 30.6 42.2 7.9 93 93 A D T 3 S- 0 0 107 2,-0.1 -1,-0.3 1,-0.1 -2,-0.1 0.458 124.3-101.1 -85.3 3.6 33.9 42.9 9.8 94 94 A G S < S+ 0 0 42 -3,-2.4 -2,-0.1 1,-0.3 2,-0.1 0.259 77.0 137.1 101.6 -16.0 35.7 40.2 7.8 95 95 A K - 0 0 82 -5,-0.1 -4,-3.4 1,-0.1 2,-0.7 -0.427 53.3-130.6 -67.8 140.0 35.7 37.5 10.4 96 96 A L E - E 0 90A 8 -6,-0.2 -23,-2.6 -25,-0.2 -22,-2.1 -0.841 26.9-162.9 -90.1 112.4 34.9 33.8 9.4 97 97 A Y E -dE 74 89A 59 -8,-2.7 -8,-2.2 -2,-0.7 2,-0.4 -0.856 0.7-156.2-103.2 122.8 32.2 32.6 11.9 98 98 A A E +dE 75 88A 0 -24,-2.7 -22,-2.2 -2,-0.5 2,-0.3 -0.838 18.0 165.1 -99.3 137.4 31.6 28.8 12.2 99 99 A D E - E 0 87A 5 -12,-2.7 -12,-1.8 -2,-0.4 -13,-1.3 -0.847 28.4-139.1-134.0 170.0 28.4 27.3 13.5 100 100 A N + 0 0 3 -2,-0.3 4,-0.4 -15,-0.2 3,-0.3 -0.921 20.1 174.1-133.1 109.2 27.1 23.8 13.3 101 101 A T > + 0 0 1 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 0.365 57.4 95.6 -96.4 6.0 23.4 23.6 12.5 102 102 A D H > S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.938 86.9 45.6 -61.8 -44.6 23.3 19.8 12.2 103 103 A G H > S+ 0 0 0 30,-0.9 4,-2.6 -3,-0.3 -1,-0.2 0.912 114.9 44.3 -67.1 -45.6 22.1 19.4 15.8 104 104 A I H > S+ 0 0 28 -4,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.840 111.8 55.4 -71.8 -27.5 19.5 22.1 15.8 105 105 A G H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.934 109.0 47.4 -64.6 -45.2 18.3 20.8 12.4 106 106 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.958 113.1 48.5 -60.4 -49.9 17.9 17.3 13.9 107 107 A V H X S+ 0 0 16 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.920 111.1 50.7 -55.5 -44.4 16.0 18.8 16.9 108 108 A T H X S+ 0 0 25 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.932 111.2 47.1 -63.7 -43.1 13.8 20.8 14.6 109 109 A D H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.921 110.6 51.6 -66.3 -43.3 12.9 17.8 12.5 110 110 A L H <>S+ 0 0 0 -4,-2.7 5,-3.4 1,-0.2 4,-0.4 0.850 108.6 52.9 -59.6 -35.9 12.1 15.6 15.6 111 111 A Q H ><5S+ 0 0 104 -4,-2.0 3,-1.1 -5,-0.3 -1,-0.2 0.909 105.4 53.3 -65.6 -41.3 9.9 18.4 16.8 112 112 A R H 3<5S+ 0 0 62 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.928 112.3 45.8 -54.7 -44.8 8.0 18.4 13.5 113 113 A L T 3<5S- 0 0 40 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.527 111.6-123.3 -77.1 -6.3 7.6 14.6 14.0 114 114 A N T < 5S+ 0 0 111 -3,-1.1 -3,-0.2 -4,-0.4 3,-0.2 0.886 77.0 125.5 61.2 37.7 6.5 15.2 17.7 115 115 A W < + 0 0 22 -5,-3.4 -4,-0.2 1,-0.1 -1,-0.1 -0.201 47.2 76.4-117.3 39.0 9.3 12.9 18.6 116 116 A L + 0 0 19 -6,-0.2 -1,-0.1 -5,-0.2 3,-0.1 -0.214 54.5 161.7-144.3 50.0 11.1 15.1 21.0 117 117 A R > - 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0 0 44 -2,-0.3 3,-0.4 -26,-0.2 -22,-0.2 -0.288 38.6-100.3 -87.9-174.2 14.9 9.0 7.4 232 238 A G S > S+ 0 0 3 -24,-2.1 4,-1.7 1,-0.2 -23,-0.2 0.080 85.0 111.2-100.0 26.3 16.8 12.1 7.9 233 239 A F H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.884 80.7 53.0 -64.8 -36.3 15.7 14.2 4.9 234 240 A G H > S+ 0 0 0 -3,-0.4 4,-2.9 1,-0.2 -1,-0.2 0.846 105.8 54.1 -65.6 -33.4 13.9 16.6 7.3 235 241 A M H > S+ 0 0 13 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.876 107.2 51.2 -66.8 -38.9 17.1 17.0 9.2 236 242 A L H X S+ 0 0 47 -4,-1.7 4,-1.3 2,-0.2 -2,-0.2 0.904 114.3 43.0 -64.6 -43.0 18.9 18.0 6.0 237 243 A V H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.897 114.5 50.1 -70.6 -40.6 16.2 20.6 5.3 238 244 A A H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.891 108.3 50.7 -67.6 -41.0 16.1 21.9 8.9 239 245 A Q H X S+ 0 0 10 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.898 110.9 51.4 -63.2 -36.4 19.8 22.4 9.2 240 246 A A H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.887 107.7 51.6 -63.0 -42.8 19.7 24.3 6.0 241 247 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.874 111.1 48.1 -63.3 -39.9 16.9 26.5 7.3 242 248 A H H X S+ 0 0 33 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.879 111.3 49.2 -68.4 -40.0 19.0 27.2 10.4 243 249 A S H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.916 110.7 52.2 -61.9 -40.0 22.1 28.0 8.3 244 250 A F H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 6,-0.4 0.903 107.1 51.8 -61.6 -45.2 19.8 30.2 6.3 245 251 A H H X S+ 0 0 86 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.898 108.4 51.9 -58.2 -41.8 18.6 32.0 9.4 246 252 A L H < S+ 0 0 43 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.936 116.9 39.0 -62.5 -42.8 22.2 32.6 10.5 247 253 A W H < S+ 0 0 14 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.830 128.5 27.6 -70.1 -42.9 23.1 34.2 7.1 248 254 A R H < S- 0 0 46 -4,-2.3 -3,-0.2 2,-0.2 -2,-0.2 0.405 91.2-126.2-103.8 -22.3 19.9 36.1 6.4 249 255 A G S < S+ 0 0 62 -4,-1.9 2,-0.4 -5,-0.3 -4,-0.2 0.707 80.4 101.8 68.6 19.6 18.5 37.0 9.7 250 256 A V - 0 0 45 -6,-0.4 -2,-0.2 -5,-0.2 -1,-0.2 -0.979 68.1-137.6-131.0 129.7 15.1 35.5 8.7 251 257 A M - 0 0 77 -2,-0.4 -9,-0.1 -6,-0.1 -10,-0.1 -0.747 23.6-138.8 -85.6 114.2 13.9 32.0 9.8 252 258 A P - 0 0 3 0, 0.0 2,-1.5 0, 0.0 3,-0.1 -0.304 30.5 -96.2 -65.3 156.0 12.4 30.2 6.8 253 259 A D > - 0 0 82 1,-0.2 4,-2.2 -230,-0.1 5,-0.3 -0.646 42.3-166.6 -77.4 97.0 9.2 28.3 7.4 254 260 A F H > S+ 0 0 15 -2,-1.5 4,-2.6 1,-0.2 5,-0.2 0.895 80.3 50.1 -47.9 -56.9 10.8 24.9 7.8 255 261 A V H > S+ 0 0 55 1,-0.2 4,-3.3 2,-0.2 -1,-0.2 0.947 110.6 50.1 -54.9 -50.0 7.7 22.7 7.5 256 262 A S H > S+ 0 0 41 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.944 113.9 42.9 -54.8 -53.5 6.5 24.4 4.3 257 263 A V H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.909 113.8 52.4 -64.2 -39.7 9.8 24.1 2.5 258 264 A Y H X S+ 0 0 15 -4,-2.6 4,-2.8 -5,-0.3 5,-0.2 0.937 110.7 48.7 -55.9 -48.9 10.2 20.5 3.8 259 265 A E H X S+ 0 0 112 -4,-3.3 4,-2.5 -5,-0.2 -2,-0.2 0.943 112.5 47.0 -59.3 -44.5 6.7 19.8 2.4 260 266 A Q H X S+ 0 0 94 -4,-2.8 4,-4.2 2,-0.2 -2,-0.2 0.917 113.3 48.5 -64.0 -43.4 7.4 21.3 -1.0 261 267 A L H X S+ 0 0 1 -4,-2.9 4,-3.5 2,-0.3 -1,-0.2 0.909 111.4 49.4 -63.1 -43.9 10.7 19.5 -1.2 262 268 A K H X S+ 0 0 77 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.875 114.0 46.7 -61.9 -37.0 9.0 16.2 -0.2 263 269 A K H < S+ 0 0 167 -4,-2.5 3,-0.4 -5,-0.2 -2,-0.3 0.965 112.9 48.3 -69.1 -49.5 6.5 17.1 -2.9 264 270 A A H < S+ 0 0 59 -4,-4.2 -2,-0.2 1,-0.2 -3,-0.2 0.951 114.3 50.8 -43.7 -60.6 9.3 17.9 -5.3 265 271 A M H < 0 0 68 -4,-3.5 -1,-0.2 -5,-0.1 -2,-0.2 0.724 360.0 360.0 -23.9 -50.4 10.8 14.6 -4.2 266 272 A L < 0 0 169 -4,-1.8 -4,-0.0 -3,-0.4 0, 0.0 -0.463 360.0 360.0-106.9 360.0 7.9 12.3 -4.7