==== 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 OXIDOREDUCTASE 05-JUL-08 3DOO . 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 . 258 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12609.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 3.9 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 . 14 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 3 0 1 0 0 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 4 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 94 0, 0.0 30,-1.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 151.6 34.7 9.9 29.8 2 2 A K E +a 31 0A 68 51,-0.3 53,-2.7 28,-0.2 54,-1.2 -0.933 360.0 170.9-113.6 118.8 33.8 6.2 30.6 3 3 A F E +ab 32 56A 0 28,-1.9 30,-1.7 -2,-0.5 2,-0.3 -0.743 1.5 165.8-118.5 175.3 31.3 4.2 28.7 4 4 A A E -ab 33 57A 0 52,-0.9 54,-2.9 28,-0.3 2,-0.4 -0.959 31.3-118.8-165.7 178.3 30.1 0.6 28.6 5 5 A V E -ab 34 58A 2 28,-1.4 30,-3.2 -2,-0.3 2,-0.3 -0.995 23.5-158.0-132.6 129.8 27.6 -2.0 27.6 6 6 A I E +ab 35 59A 0 52,-2.8 54,-1.7 -2,-0.4 2,-0.3 -0.830 34.8 113.6-104.4 149.6 25.8 -4.2 30.1 7 7 A G E -a 36 0A 0 28,-0.9 30,-2.3 -2,-0.3 3,-0.2 -0.920 60.6 -91.0 168.8 170.1 24.3 -7.6 29.2 8 8 A N S S+ 0 0 57 53,-2.7 2,-0.1 1,-0.4 28,-0.1 -0.834 116.0 23.7-150.8 107.4 24.4 -11.3 29.8 9 9 A P S S+ 0 0 102 0, 0.0 -1,-0.4 0, 0.0 51,-0.0 0.618 78.6 158.5 -69.7 169.3 26.3 -12.6 27.8 10 10 A I > + 0 0 15 -3,-0.2 3,-1.9 -2,-0.1 -2,-0.1 0.554 46.4 90.1-127.7 -22.5 28.4 -9.6 26.9 11 11 A S T 3 S+ 0 0 97 1,-0.3 23,-0.1 23,-0.1 25,-0.0 0.661 88.5 50.4 -57.3 -25.5 31.7 -11.0 25.4 12 12 A H T 3 S+ 0 0 170 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.398 80.6 123.1 -94.1 3.6 30.4 -11.2 21.7 13 13 A S < - 0 0 37 -3,-1.9 4,-0.3 1,-0.1 21,-0.1 -0.374 48.6-161.1 -56.7 132.2 29.2 -7.6 21.8 14 14 A L > + 0 0 26 1,-0.1 4,-1.5 2,-0.1 -1,-0.1 0.302 68.5 98.3 -99.2 7.5 30.9 -5.5 19.0 15 15 A S H > S+ 0 0 6 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.922 83.9 44.7 -52.7 -53.4 30.0 -2.2 20.8 16 16 A P H > S+ 0 0 22 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.890 112.3 51.1 -65.2 -38.5 33.5 -1.7 22.5 17 17 A L H > S+ 0 0 68 -4,-0.3 4,-1.1 1,-0.2 -2,-0.2 0.903 118.3 40.2 -57.9 -37.1 35.3 -2.5 19.4 18 18 A M H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.838 112.4 49.8 -87.7 -46.2 33.1 0.0 17.5 19 19 A H H X S+ 0 0 0 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.781 110.0 54.8 -63.2 -30.0 32.9 2.8 20.0 20 20 A H H X S+ 0 0 56 -4,-1.7 4,-2.0 -5,-0.3 -2,-0.2 0.866 102.9 53.1 -67.9 -41.4 36.6 2.7 20.3 21 21 A A H X S+ 0 0 13 -4,-1.1 4,-1.9 1,-0.2 -2,-0.2 0.916 110.7 50.2 -57.6 -46.0 37.2 3.1 16.6 22 22 A N H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.879 108.7 51.1 -54.5 -48.9 35.0 6.2 16.9 23 23 A F H <>S+ 0 0 3 -4,-1.7 5,-3.0 1,-0.2 4,-0.5 0.833 110.2 49.7 -60.7 -35.2 37.1 7.5 19.9 24 24 A Q H <5S+ 0 0 144 -4,-2.0 -1,-0.2 3,-0.2 -2,-0.2 0.824 111.3 48.0 -76.9 -37.2 40.3 7.0 17.9 25 25 A S H <5S+ 0 0 57 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.829 116.1 43.6 -65.4 -36.2 38.9 8.9 14.8 26 26 A L T <5S- 0 0 60 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.516 111.7-120.9 -86.4 -5.0 37.6 11.8 17.0 27 27 A N T 5 + 0 0 151 -4,-0.5 2,-0.4 1,-0.2 -3,-0.2 0.909 57.2 159.9 56.6 56.1 40.9 11.8 19.0 28 28 A L < - 0 0 47 -5,-3.0 2,-1.4 -6,-0.1 -1,-0.2 -0.818 47.9-138.7-114.5 140.6 39.1 11.1 22.3 29 29 A E + 0 0 190 -2,-0.4 2,-0.3 2,-0.0 -5,-0.0 -0.486 58.7 130.9 -96.8 64.5 40.4 9.8 25.6 30 30 A N - 0 0 20 -2,-1.4 2,-0.3 -10,-0.1 -28,-0.2 -0.842 44.9-150.7-115.4 150.8 37.4 7.5 26.3 31 31 A T E -a 2 0A 63 -30,-1.5 -28,-1.9 -2,-0.3 2,-0.3 -0.818 7.7-172.1-108.9 157.4 37.1 4.0 27.3 32 32 A Y E -a 3 0A 2 -2,-0.3 2,-0.3 -30,-0.2 -28,-0.3 -0.815 17.8-178.9-149.8 110.6 34.1 1.8 26.4 33 33 A E E -a 4 0A 54 -30,-1.7 -28,-1.4 -2,-0.3 2,-0.4 -0.848 30.3-117.1-120.0 149.2 34.1 -1.6 28.1 34 34 A A E -a 5 0A 45 -2,-0.3 2,-0.5 -30,-0.2 -28,-0.2 -0.728 29.4-162.9 -82.7 128.0 31.9 -4.7 28.1 35 35 A I E -a 6 0A 12 -30,-3.2 -28,-0.9 -2,-0.4 2,-0.7 -0.972 9.2-146.3-118.0 120.8 30.4 -5.4 31.5 36 36 A N E +a 7 0A 81 -2,-0.5 -28,-0.2 -30,-0.2 -30,-0.1 -0.759 21.5 176.7 -88.1 116.3 29.0 -8.8 32.2 37 37 A V - 0 0 0 -30,-2.3 5,-0.1 -2,-0.7 -2,-0.0 -0.773 15.3-153.7-125.1 92.8 26.1 -8.5 34.5 38 38 A P >> - 0 0 20 0, 0.0 3,-1.6 0, 0.0 4,-0.6 -0.149 29.9-113.2 -56.3 153.0 24.2 -11.8 35.3 39 39 A V G >4 S+ 0 0 58 1,-0.3 3,-1.9 2,-0.2 4,-0.4 0.943 117.6 61.2 -48.0 -49.0 20.5 -11.5 36.2 40 40 A N G 34 S+ 0 0 120 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.675 110.9 39.5 -58.4 -21.3 21.4 -12.7 39.8 41 41 A Q G X4 S+ 0 0 78 -3,-1.6 3,-1.1 1,-0.1 -1,-0.3 0.379 86.3 97.9-108.7 9.0 23.7 -9.6 40.2 42 42 A F G X< + 0 0 4 -3,-1.9 3,-1.9 -4,-0.6 4,-0.2 0.728 70.0 68.9 -68.6 -25.6 21.5 -7.0 38.5 43 43 A Q G 3 S+ 0 0 103 -4,-0.4 3,-0.4 1,-0.3 -1,-0.3 0.811 98.1 54.6 -67.1 -25.0 20.1 -5.7 41.8 44 44 A D G <> S+ 0 0 73 -3,-1.1 4,-2.6 1,-0.2 -1,-0.3 0.075 74.9 116.9 -92.0 23.8 23.5 -4.4 42.5 45 45 A I H <> + 0 0 0 -3,-1.9 4,-2.6 2,-0.2 5,-0.3 0.879 68.1 55.9 -61.5 -41.4 23.6 -2.4 39.1 46 46 A K H > S+ 0 0 75 -3,-0.4 4,-2.8 1,-0.2 -1,-0.2 0.941 114.5 43.0 -56.6 -41.6 23.8 1.1 40.6 47 47 A K H > S+ 0 0 123 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.891 109.9 53.8 -71.6 -42.9 26.9 -0.0 42.4 48 48 A I H < S+ 0 0 29 -4,-2.6 4,-0.3 1,-0.2 -2,-0.2 0.937 117.8 39.3 -58.5 -41.5 28.5 -2.0 39.5 49 49 A I H ><>S+ 0 0 1 -4,-2.6 3,-1.7 -5,-0.2 5,-1.2 0.976 115.8 47.3 -71.9 -52.0 28.2 1.2 37.4 50 50 A S H ><5S+ 0 0 74 -4,-2.8 3,-0.9 -5,-0.3 -3,-0.2 0.786 103.5 60.1 -71.7 -21.1 29.1 3.9 39.9 51 51 A E T 3<5S+ 0 0 152 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.1 0.639 107.7 48.8 -72.3 -17.6 32.2 2.2 41.2 52 52 A K T < 5S- 0 0 78 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.404 111.8-123.3-103.2 0.6 33.6 2.3 37.6 53 53 A S T < 5 - 0 0 83 -3,-0.9 -51,-0.3 -4,-0.4 2,-0.3 0.887 41.3-171.5 59.9 45.1 32.7 6.0 37.3 54 54 A I < - 0 0 7 -5,-1.2 -1,-0.2 1,-0.1 -51,-0.2 -0.527 23.5-170.1 -79.1 129.7 30.6 5.4 34.2 55 55 A D S S- 0 0 55 -53,-2.7 34,-2.7 1,-0.3 2,-0.3 0.796 72.5 -13.2 -80.3 -40.7 29.2 8.4 32.2 56 56 A G E -bC 3 88A 0 -54,-1.2 -52,-0.9 32,-0.2 2,-0.3 -0.955 63.7-165.1-158.7 151.0 26.8 6.4 29.9 57 57 A F E -bC 4 87A 0 30,-1.8 30,-2.1 -2,-0.3 -52,-0.2 -0.998 18.6-128.6-142.1 144.2 26.1 2.8 28.9 58 58 A N E -bC 5 86A 5 -54,-2.9 -52,-2.8 -2,-0.3 2,-0.4 -0.566 23.2-147.8 -76.7 154.0 24.3 0.7 26.4 59 59 A V E +b 6 0A 3 26,-1.2 2,-0.2 -54,-0.2 -52,-0.2 -0.987 24.3 163.0-128.3 126.6 21.9 -2.1 27.6 60 60 A T > + 0 0 49 -54,-1.7 3,-2.2 -2,-0.4 4,-0.1 -0.718 37.6 10.9-132.6-166.0 21.4 -5.4 25.7 61 61 A I T 3 S+ 0 0 125 1,-0.3 -53,-2.7 -2,-0.2 -1,-0.2 -0.115 120.8 3.6 -52.5 135.9 20.0 -8.9 26.2 62 62 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 -0.683 125.2 55.7-108.8 37.2 18.4 -9.7 28.8 63 63 A H <> + 0 0 0 -3,-2.2 4,-2.2 -57,-0.2 5,-0.2 0.130 63.7 107.3-115.9 12.3 18.2 -6.3 30.6 64 64 A K T 4 S+ 0 0 53 1,-0.2 20,-3.1 2,-0.2 4,-0.1 0.826 104.7 20.9 -66.2 -34.5 16.5 -3.7 28.2 65 65 A E T >4 S+ 0 0 115 18,-0.2 3,-1.2 2,-0.1 -1,-0.2 0.726 118.6 67.1 -90.6 -34.6 13.3 -3.9 30.2 66 66 A R T 34 S+ 0 0 102 1,-0.2 -2,-0.2 -4,-0.2 4,-0.1 0.791 98.5 53.4 -57.4 -28.6 15.1 -5.1 33.3 67 67 A I T >< S+ 0 0 0 -4,-2.2 3,-2.6 17,-0.2 4,-0.3 0.796 85.9 87.3 -72.5 -29.1 17.0 -1.8 33.6 68 68 A I G X S+ 0 0 49 -3,-1.2 3,-1.9 1,-0.3 -1,-0.2 0.810 81.4 54.3 -54.1 -48.6 13.8 0.4 33.5 69 69 A P G 3 S+ 0 0 106 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.666 103.7 58.7 -57.3 -15.5 12.9 0.5 37.2 70 70 A Y G < S+ 0 0 75 -3,-2.6 2,-0.3 -4,-0.1 -2,-0.2 0.432 85.7 100.8 -94.3 -1.5 16.4 1.7 38.1 71 71 A L < - 0 0 22 -3,-1.9 24,-0.2 -4,-0.3 3,-0.1 -0.673 61.8-152.8 -87.6 142.2 16.1 4.8 36.0 72 72 A D S S+ 0 0 83 22,-2.1 2,-0.3 -2,-0.3 23,-0.2 0.701 85.9 3.5 -72.9 -33.7 15.3 8.2 37.5 73 73 A D E -d 95 0A 103 21,-1.6 23,-2.7 -5,-0.0 2,-0.3 -0.982 64.2-163.3-152.1 159.0 13.8 9.3 34.2 74 74 A I E -d 96 0A 21 -2,-0.3 23,-0.2 21,-0.2 13,-0.0 -0.998 23.0-117.2-146.1 134.6 13.0 7.7 30.8 75 75 A N > - 0 0 49 21,-2.9 4,-2.2 -2,-0.3 5,-0.2 -0.283 29.5-107.9 -73.0 161.6 12.2 9.3 27.4 76 76 A E H > S+ 0 0 135 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.783 116.7 55.0 -54.6 -34.0 9.0 8.9 25.5 77 77 A Q H > S+ 0 0 19 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.936 111.4 41.5 -70.2 -50.9 10.6 6.7 22.9 78 78 A A H >>S+ 0 0 0 1,-0.2 5,-1.6 2,-0.2 4,-1.6 0.827 115.4 52.4 -57.3 -36.9 11.9 4.2 25.4 79 79 A K H <5S+ 0 0 120 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.799 111.4 47.0 -74.9 -30.2 8.7 4.3 27.3 80 80 A S H <5S+ 0 0 31 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.903 116.2 40.9 -81.3 -48.3 6.7 3.7 24.2 81 81 A V H <5S- 0 0 20 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.769 106.2-134.1 -71.5 -18.9 8.9 0.8 23.0 82 82 A G T <5S+ 0 0 33 -4,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.728 72.5 90.9 72.2 26.7 9.0 -0.3 26.6 83 83 A A < - 0 0 14 -5,-1.6 2,-0.4 -6,-0.2 -18,-0.2 -0.991 61.3-147.7-152.7 147.8 12.7 -1.0 26.5 84 84 A V + 0 0 0 -20,-3.1 14,-0.2 -2,-0.3 -17,-0.2 -0.984 19.0 168.6-123.0 129.2 15.8 1.1 27.2 85 85 A N + 0 0 2 12,-1.6 -26,-1.2 -2,-0.4 2,-0.3 0.316 69.7 44.8-114.5 5.3 19.2 0.6 25.3 86 86 A T E -CE 58 97A 0 11,-1.5 11,-3.3 -28,-0.3 2,-0.4 -0.986 59.1-173.1-156.0 132.5 21.0 3.7 26.5 87 87 A V E -CE 57 96A 0 -30,-2.1 -30,-1.8 -2,-0.3 2,-0.5 -0.974 10.8-151.9-133.0 141.9 21.4 5.3 29.9 88 88 A L E -CE 56 95A 24 7,-1.6 7,-2.3 -2,-0.4 2,-0.7 -0.969 4.6-154.1-115.8 124.0 23.0 8.6 30.7 89 89 A V E + E 0 94A 25 -34,-2.7 2,-0.6 -2,-0.5 5,-0.2 -0.905 24.7 172.0 -96.4 106.8 24.5 9.1 34.0 90 90 A K E > S- E 0 93A 120 3,-2.5 3,-0.6 -2,-0.7 -2,-0.1 -0.864 72.0 -26.7-129.1 96.0 24.2 12.9 34.4 91 91 A D T 3 S- 0 0 145 -2,-0.6 -1,-0.2 1,-0.2 3,-0.1 0.970 126.2 -48.3 53.1 61.4 25.2 14.2 37.9 92 92 A G T 3 S+ 0 0 56 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.406 113.5 119.6 65.6 -1.6 24.3 10.8 39.6 93 93 A K E < - E 0 90A 114 -3,-0.6 -3,-2.5 -22,-0.0 2,-0.6 -0.845 57.5-140.8 -96.5 135.6 21.0 10.6 37.8 94 94 A W E - E 0 89A 5 -2,-0.5 -22,-2.1 -5,-0.2 -21,-1.6 -0.860 21.0-177.4 -96.3 116.8 20.1 7.7 35.5 95 95 A I E -dE 73 88A 29 -7,-2.3 -7,-1.6 -2,-0.6 2,-0.3 -0.963 14.6-143.0-122.4 128.5 18.2 8.6 32.4 96 96 A G E +dE 74 87A 0 -23,-2.7 -21,-2.9 -2,-0.4 2,-0.3 -0.677 22.1 169.7-104.9 136.3 16.9 6.1 29.8 97 97 A Y E - E 0 86A 56 -11,-3.3 -12,-1.6 -2,-0.3 -11,-1.5 -0.791 23.2-141.6-130.8 166.0 16.9 6.6 26.1 98 98 A N + 0 0 11 -2,-0.3 4,-0.3 -14,-0.2 3,-0.1 -0.871 23.0 166.6-141.4 107.3 16.2 4.2 23.1 99 99 A T > + 0 0 4 -2,-0.4 4,-1.8 1,-0.1 5,-0.1 0.414 51.2 94.2 -98.5 -3.1 18.2 4.7 20.1 100 100 A D H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.957 90.5 44.7 -55.5 -50.4 17.5 1.4 18.1 101 101 A G H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.866 116.5 42.5 -63.3 -44.7 14.7 2.9 16.1 102 102 A I H > S+ 0 0 35 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.717 112.0 59.9 -72.0 -27.9 16.3 6.2 15.2 103 103 A G H X S+ 0 0 0 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.919 108.0 41.0 -66.2 -47.7 19.4 4.2 14.6 104 104 A Y H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.903 117.0 50.9 -61.9 -44.3 17.6 2.1 11.9 105 105 A V H X S+ 0 0 3 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.812 106.7 51.1 -67.6 -35.0 15.9 5.2 10.5 106 106 A N H X S+ 0 0 22 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.935 110.7 50.0 -72.5 -41.0 19.0 7.3 10.2 107 107 A G H >X S+ 0 0 0 -4,-1.4 4,-1.5 -5,-0.2 3,-1.0 0.955 110.8 49.0 -52.4 -54.1 20.8 4.5 8.3 108 108 A L H 3< S+ 0 0 0 -4,-2.4 4,-0.3 1,-0.2 3,-0.3 0.907 104.1 61.2 -52.9 -50.8 17.8 4.1 5.9 109 109 A K H >< S+ 0 0 88 -4,-2.1 3,-0.5 1,-0.2 -1,-0.2 0.783 104.6 49.2 -42.3 -38.4 17.8 7.9 5.3 110 110 A Q H << S+ 0 0 141 -4,-1.1 -1,-0.2 -3,-1.0 -2,-0.2 0.887 116.9 38.7 -75.5 -41.0 21.3 7.7 3.9 111 111 A I T 3< S+ 0 0 82 -4,-1.5 2,-0.3 -3,-0.3 -1,-0.2 0.116 109.9 62.7-101.1 21.8 20.6 4.9 1.5 112 112 A Y S X S- 0 0 47 -3,-0.5 3,-0.7 -4,-0.3 2,-0.2 -0.883 76.4-140.0-144.6 108.7 17.2 5.8 0.3 113 113 A E T 3 S+ 0 0 187 -2,-0.3 -3,-0.1 1,-0.2 -2,-0.0 -0.516 81.9 3.8 -73.3 137.2 16.7 9.1 -1.5 114 114 A G T > + 0 0 31 -2,-0.2 3,-1.3 -5,-0.2 -1,-0.2 0.935 67.6 168.3 53.8 56.2 13.6 11.0 -0.7 115 115 A I G X + 0 0 3 -3,-0.7 3,-1.2 1,-0.2 26,-0.1 0.646 66.7 76.8 -66.5 -16.7 12.3 8.8 2.1 116 116 A E G 3 S+ 0 0 80 1,-0.3 25,-2.4 24,-0.2 -1,-0.2 0.713 98.0 42.0 -71.3 -20.8 9.8 11.6 2.9 117 117 A D G < S+ 0 0 109 -3,-1.3 -1,-0.3 23,-0.2 2,-0.2 0.197 93.4 128.3-107.0 15.3 7.6 10.6 -0.0 118 118 A A < - 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