==== 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 02-FEB-06 2FWM . COMPND 2 MOLECULE: 2,3-DIHYDRO-2,3-DIHYDROXYBENZOATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.M.GULICK,W.L.DUAX . 212 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10100.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 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 . 13 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 0 0 0 1 2 0 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 X M 0 0 115 0, 0.0 27,-0.1 0, 0.0 24,-0.1 0.000 360.0 360.0 360.0 -15.2 31.2 29.0 24.0 2 2 X D + 0 0 119 1,-0.1 27,-0.2 25,-0.1 26,-0.1 0.994 360.0 162.9 71.3 76.8 33.8 27.1 21.9 3 3 X F > + 0 0 13 25,-2.7 3,-1.9 22,-0.2 28,-0.3 -0.094 25.8 155.0-101.5 29.6 35.3 24.3 23.9 4 4 X S T 3 + 0 0 70 24,-0.4 26,-0.2 1,-0.3 3,-0.1 -0.343 67.0 17.6 -64.0 138.1 36.6 22.7 20.6 5 5 X G T 3 S+ 0 0 79 24,-0.9 2,-0.4 1,-0.3 -1,-0.3 0.575 100.0 124.5 74.7 9.1 39.6 20.5 21.1 6 6 X K < - 0 0 69 -3,-1.9 25,-3.3 23,-0.2 2,-0.6 -0.841 56.9-139.4-102.5 140.8 38.9 20.3 24.9 7 7 X N E -a 31 0A 10 -2,-0.4 68,-1.7 23,-0.2 67,-1.4 -0.888 27.0-177.3-101.1 121.4 38.4 17.0 26.7 8 8 X V E -ab 32 75A 0 23,-2.8 25,-2.4 -2,-0.6 2,-0.4 -0.946 16.4-160.1-128.3 134.1 35.6 17.1 29.2 9 9 X W E -ab 33 76A 4 66,-2.9 68,-2.8 -2,-0.4 2,-0.4 -0.939 9.4-175.1-110.9 134.8 34.2 14.6 31.7 10 10 X V E -ab 34 77A 0 23,-2.3 25,-2.8 -2,-0.4 3,-0.5 -0.983 8.8-156.4-131.3 122.5 30.7 14.8 33.2 11 11 X T E S+a 35 0A 2 66,-2.5 68,-0.2 -2,-0.4 25,-0.2 -0.565 80.4 31.5 -92.3 160.3 29.4 12.5 35.9 12 12 X G S > S+ 0 0 9 23,-0.9 3,-1.0 -2,-0.2 7,-0.5 0.792 78.8 149.5 60.7 29.7 25.6 11.8 36.4 13 13 X A T 3 + 0 0 0 22,-2.2 23,-0.2 -3,-0.5 10,-0.1 0.487 47.1 76.8 -76.1 -5.4 25.4 12.4 32.6 14 14 X G T 3 S+ 0 0 11 21,-0.3 2,-0.3 24,-0.1 -1,-0.2 0.773 106.6 4.7 -75.8 -25.7 22.4 10.1 32.0 15 15 X K S X> S- 0 0 66 -3,-1.0 4,-1.5 0, 0.0 3,-0.6 -0.926 105.2 -1.7-152.3 165.9 19.8 12.5 33.4 16 16 X G H 3> S- 0 0 44 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 -0.040 117.9 -3.5 55.5-136.9 19.1 16.0 34.7 17 17 X I H 3> S+ 0 0 32 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.898 134.1 53.2 -59.2 -44.8 21.9 18.6 35.2 18 18 X G H <> S+ 0 0 1 -3,-0.6 4,-2.5 61,-0.5 -5,-0.3 0.898 112.0 45.6 -58.1 -44.2 24.7 16.1 34.2 19 19 X Y H X S+ 0 0 68 -4,-1.5 4,-2.8 -7,-0.5 5,-0.2 0.941 113.4 48.4 -64.0 -49.8 22.9 15.3 30.9 20 20 X A H X S+ 0 0 6 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.893 114.3 47.4 -58.1 -41.3 22.1 19.0 30.1 21 21 X T H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.903 110.8 50.5 -70.0 -42.8 25.8 19.9 30.8 22 22 X A H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.941 111.9 48.3 -59.4 -47.4 27.2 17.0 28.7 23 23 X L H X S+ 0 0 40 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.893 110.3 52.5 -58.4 -40.9 24.9 18.1 25.8 24 24 X A H X S+ 0 0 12 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.894 108.6 48.7 -65.0 -41.5 26.0 21.7 26.2 25 25 X F H <>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 -22,-0.2 0.868 110.4 52.7 -65.0 -36.6 29.7 20.8 26.1 26 26 X V H ><5S+ 0 0 38 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.957 109.2 48.2 -61.6 -49.6 29.0 18.7 23.0 27 27 X E H 3<5S+ 0 0 136 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.794 107.4 57.5 -61.1 -30.2 27.3 21.7 21.3 28 28 X A T 3<5S- 0 0 11 -4,-1.6 -25,-2.7 -5,-0.2 -24,-0.4 0.387 124.6-102.9 -81.7 1.9 30.3 23.9 22.3 29 29 X G T < 5S+ 0 0 39 -3,-1.9 -24,-0.9 1,-0.2 -23,-0.2 0.512 71.6 143.9 94.9 6.6 32.6 21.6 20.4 30 30 X A < - 0 0 12 -5,-2.6 2,-0.8 -26,-0.2 -1,-0.2 -0.355 57.5-117.2 -78.7 155.6 34.2 19.6 23.3 31 31 X K E -a 7 0A 128 -25,-3.3 -23,-2.8 -28,-0.3 2,-0.4 -0.867 46.4-164.2 -88.6 110.8 35.1 15.9 23.3 32 32 X V E -a 8 0A 8 -2,-0.8 15,-2.1 -25,-0.2 2,-0.5 -0.852 24.0-171.0-111.3 131.1 32.8 14.7 26.0 33 33 X T E -ac 9 47A 9 -25,-2.4 -23,-2.3 -2,-0.4 2,-0.4 -0.987 15.3-158.1-111.2 125.3 32.7 11.5 28.1 34 34 X G E -ac 10 48A 0 13,-3.5 15,-2.5 -2,-0.5 2,-0.4 -0.869 5.3-161.8-102.5 138.0 29.6 11.1 30.2 35 35 X F E +ac 11 49A 0 -25,-2.8 -22,-2.2 -2,-0.4 -23,-0.9 -0.950 17.1 156.6-119.0 138.0 29.6 8.8 33.2 36 36 X D E - c 0 50A 39 13,-1.3 15,-2.8 -2,-0.4 3,-0.1 -0.990 54.6-108.4-153.6 161.4 26.6 7.3 35.1 37 37 X Q S S- 0 0 118 -2,-0.3 2,-0.3 1,-0.2 15,-0.3 0.831 106.1 -16.5 -52.6 -36.0 25.6 4.4 37.3 38 38 X A - 0 0 64 13,-0.2 2,-0.5 11,-0.1 -1,-0.2 -0.958 66.0-125.6-162.8 158.5 23.8 3.1 34.3 39 39 X F - 0 0 40 -2,-0.3 11,-0.0 1,-0.1 -3,-0.0 -0.956 15.1-172.1-115.0 131.9 22.6 4.3 30.9 40 40 X T + 0 0 127 -2,-0.5 -1,-0.1 -26,-0.1 -26,-0.0 0.943 62.7 64.9 -84.9 -56.2 19.0 3.9 29.8 41 41 X Q S S- 0 0 85 -27,-0.1 3,-0.1 1,-0.1 -2,-0.0 -0.116 75.3-130.5 -69.0 166.5 18.8 4.9 26.2 42 42 X E S S+ 0 0 112 1,-0.2 2,-0.4 0, 0.0 -1,-0.1 0.623 89.1 42.7 -90.2 -16.7 20.6 3.2 23.3 43 43 X Q + 0 0 165 2,-0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.993 57.7 174.3-141.6 132.2 22.1 6.3 21.9 44 44 X Y - 0 0 34 -2,-0.4 4,-0.1 2,-0.2 -30,-0.0 -0.962 35.3-129.8-132.3 149.9 23.9 9.4 23.3 45 45 X P S S+ 0 0 66 0, 0.0 2,-0.3 0, 0.0 -13,-0.2 0.413 93.8 53.5 -79.1 1.0 25.6 12.4 21.7 46 46 X F S S- 0 0 14 -15,-0.1 -13,-0.2 -12,-0.0 -2,-0.2 -0.890 101.7 -88.5-126.2 162.2 28.7 11.9 23.9 47 47 X A E -c 33 0A 57 -15,-2.1 -13,-3.5 -2,-0.3 2,-0.4 -0.492 49.0-145.4 -66.4 139.0 30.9 8.9 24.6 48 48 X T E -c 34 0A 62 -15,-0.2 2,-0.4 -2,-0.1 -13,-0.2 -0.915 19.5-175.9-115.4 138.9 29.4 7.0 27.6 49 49 X E E -c 35 0A 40 -15,-2.5 -13,-1.3 -2,-0.4 2,-0.5 -0.982 26.4-132.4-130.1 118.3 31.1 5.0 30.3 50 50 X V E +c 36 0A 76 -2,-0.4 2,-0.2 -15,-0.2 -13,-0.2 -0.601 48.5 146.9 -67.2 120.7 29.1 3.1 32.9 51 51 X M - 0 0 0 -15,-2.8 2,-0.8 -2,-0.5 -13,-0.2 -0.750 40.8-149.0-162.6 108.7 30.7 4.2 36.2 52 52 X D > - 0 0 32 -15,-0.3 3,-1.9 -2,-0.2 7,-0.3 -0.767 12.2-150.5 -79.2 113.8 28.9 4.5 39.5 53 53 X V T 3 S+ 0 0 7 -2,-0.8 56,-0.2 1,-0.3 -1,-0.2 0.792 95.7 60.5 -53.7 -31.6 30.8 7.3 41.3 54 54 X A T 3 S+ 0 0 34 1,-0.1 2,-1.0 55,-0.1 -1,-0.3 0.687 88.1 81.5 -70.6 -18.8 29.9 5.7 44.6 55 55 X D <> - 0 0 69 -3,-1.9 4,-2.6 1,-0.2 5,-0.2 -0.771 62.7-170.6 -94.7 96.4 31.7 2.5 43.6 56 56 X A H > S+ 0 0 51 -2,-1.0 4,-2.5 1,-0.2 -1,-0.2 0.875 82.8 49.4 -57.7 -43.8 35.4 3.2 44.4 57 57 X A H > S+ 0 0 68 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.869 113.2 46.9 -66.5 -38.9 36.8 0.1 42.6 58 58 X Q H > S+ 0 0 63 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.915 111.2 50.6 -67.5 -44.0 34.8 0.7 39.5 59 59 X V H X S+ 0 0 0 -4,-2.6 4,-2.5 -7,-0.3 5,-0.4 0.921 110.4 52.8 -59.1 -43.4 35.8 4.4 39.4 60 60 X A H X S+ 0 0 20 -4,-2.5 4,-2.3 -5,-0.2 5,-0.2 0.953 111.9 43.1 -54.0 -56.6 39.4 3.2 39.8 61 61 X Q H X S+ 0 0 155 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.927 118.5 43.2 -58.8 -49.5 39.3 0.7 36.8 62 62 X V H X S+ 0 0 11 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.959 117.1 44.2 -65.8 -53.3 37.4 3.1 34.5 63 63 X C H X S+ 0 0 0 -4,-2.5 4,-3.0 -5,-0.3 5,-0.2 0.886 112.1 53.3 -58.8 -42.8 39.4 6.3 35.2 64 64 X Q H X S+ 0 0 115 -4,-2.3 4,-1.3 -5,-0.4 -1,-0.2 0.895 111.5 45.9 -62.3 -39.7 42.7 4.4 35.1 65 65 X R H X S+ 0 0 106 -4,-1.9 4,-0.6 -5,-0.2 3,-0.2 0.953 116.2 45.1 -64.8 -51.1 41.9 3.0 31.6 66 66 X L H >X S+ 0 0 20 -4,-2.5 3,-1.1 1,-0.2 4,-0.9 0.882 109.8 53.6 -62.2 -41.8 40.7 6.4 30.3 67 67 X L H 3< S+ 0 0 28 -4,-3.0 3,-0.3 1,-0.3 -1,-0.2 0.827 100.2 61.6 -67.0 -30.0 43.6 8.4 31.7 68 68 X A H 3< S+ 0 0 89 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.725 111.0 41.1 -63.4 -22.6 46.2 6.1 30.1 69 69 X E H << S+ 0 0 147 -3,-1.1 2,-0.4 -4,-0.6 -1,-0.2 0.567 102.8 79.6-102.7 -14.7 44.7 7.2 26.7 70 70 X T < - 0 0 26 -4,-0.9 3,-0.1 -3,-0.3 0, 0.0 -0.823 55.8-160.2-105.9 135.8 44.1 10.9 27.3 71 71 X E S S+ 0 0 187 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.839 79.3 2.4 -78.8 -35.8 46.8 13.7 27.1 72 72 X R - 0 0 81 49,-0.0 2,-0.7 52,-0.0 -1,-0.3 -0.987 52.5-142.8-155.2 148.4 44.7 16.1 29.2 73 73 X L - 0 0 0 -2,-0.3 52,-0.2 1,-0.2 3,-0.2 -0.895 21.0-178.9-105.7 98.3 41.5 16.5 31.1 74 74 X D + 0 0 24 -67,-1.4 51,-1.8 -2,-0.7 2,-0.3 0.853 67.4 12.7 -71.1 -37.8 40.4 20.1 30.4 75 75 X A E -bd 8 125A 2 -68,-1.7 -66,-2.9 49,-0.2 2,-0.5 -0.980 55.2-168.0-146.0 133.2 37.3 20.0 32.5 76 76 X L E -bd 9 126A 0 49,-2.3 51,-2.8 -2,-0.3 2,-0.5 -0.983 10.5-168.8-112.9 124.8 35.8 17.7 35.2 77 77 X V E -bd 10 127A 0 -68,-2.8 -66,-2.5 -2,-0.5 2,-0.9 -0.968 9.0-157.7-113.9 117.4 32.2 18.2 36.1 78 78 X N E + d 0 128A 7 49,-2.5 51,-2.9 -2,-0.5 -66,-0.1 -0.854 35.2 145.2 -88.2 103.7 30.9 16.4 39.2 79 79 X A + 0 0 15 -2,-0.9 -61,-0.5 -68,-0.2 2,-0.2 0.205 26.7 117.5-127.5 15.2 27.1 16.3 38.6 80 80 X A + 0 0 20 22,-0.1 2,-0.3 -63,-0.1 27,-0.1 -0.568 36.7 137.3 -78.0 146.8 26.1 12.9 40.1 81 81 X G - 0 0 41 -2,-0.2 2,-0.3 25,-0.0 18,-0.1 -0.907 37.3-143.8-179.5 155.9 23.7 13.0 43.1 82 82 X I - 0 0 36 -2,-0.3 2,-0.5 17,-0.2 21,-0.1 -0.965 12.1-145.6-128.8 151.9 20.7 11.6 44.8 83 83 X L + 0 0 70 -2,-0.3 2,-0.5 2,-0.0 58,-0.0 -0.965 19.6 171.0-120.1 116.8 17.9 13.2 46.8 84 84 X R - 0 0 90 -2,-0.5 60,-0.4 11,-0.1 59,-0.2 -0.978 17.0-163.9-125.6 118.0 16.3 11.4 49.7 85 85 X M + 0 0 115 -2,-0.5 56,-0.2 58,-0.1 2,-0.2 -0.486 26.3 109.0-102.4 167.1 14.0 13.5 51.9 86 86 X G - 0 0 26 54,-2.1 56,-0.5 -2,-0.2 57,-0.3 -0.592 68.0 -63.4 147.2 154.0 12.4 13.2 55.3 87 87 X A >> - 0 0 43 -2,-0.2 4,-1.7 1,-0.1 3,-1.6 -0.315 56.7-111.1 -55.0 147.1 12.5 14.6 58.9 88 88 X T T 34 S+ 0 0 103 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.884 117.3 44.5 -53.4 -44.1 15.9 13.9 60.5 89 89 X D T 34 S+ 0 0 149 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.475 115.6 48.8 -84.5 -0.0 14.5 11.4 63.0 90 90 X Q T <4 S+ 0 0 162 -3,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.609 81.1 111.1-108.4 -19.6 12.4 9.6 60.4 91 91 X L S < S- 0 0 30 -4,-1.7 -5,-0.1 -3,-0.2 2,-0.1 -0.311 70.5-119.0 -58.9 134.2 15.0 9.1 57.6 92 92 X S > - 0 0 54 1,-0.1 4,-2.3 4,-0.0 5,-0.1 -0.389 14.0-121.6 -74.1 154.0 16.0 5.5 57.1 93 93 X K H > S+ 0 0 176 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.849 114.1 56.7 -63.6 -33.4 19.6 4.4 57.6 94 94 X E H > S+ 0 0 127 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.930 108.8 46.1 -60.4 -46.5 19.6 3.2 54.0 95 95 X D H > S+ 0 0 41 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.894 112.5 50.8 -63.5 -41.9 18.7 6.6 52.7 96 96 X W H X S+ 0 0 105 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.945 114.0 43.9 -57.9 -52.1 21.2 8.3 55.0 97 97 X Q H X S+ 0 0 119 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.896 114.4 47.0 -63.7 -46.0 24.1 6.0 53.8 98 98 X Q H X S+ 0 0 74 -4,-2.5 4,-2.6 2,-0.2 5,-0.4 0.882 107.8 58.4 -65.5 -39.8 23.3 6.2 50.1 99 99 X T H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 5,-0.3 0.949 114.9 35.5 -51.1 -54.0 22.9 10.0 50.3 100 100 X F H X>S+ 0 0 54 -4,-1.8 5,-2.5 2,-0.2 4,-1.9 0.893 113.8 58.1 -70.7 -39.4 26.5 10.3 51.6 101 101 X A H <5S+ 0 0 44 -4,-2.9 5,-0.4 3,-0.2 -2,-0.2 0.903 121.2 26.8 -56.7 -44.0 27.9 7.4 49.5 102 102 X V H X5S+ 0 0 17 -4,-2.6 4,-0.7 3,-0.2 5,-0.4 0.930 124.0 46.0 -84.1 -51.4 26.7 9.1 46.3 103 103 X N H <5S+ 0 0 2 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.784 134.0 9.8 -72.8 -28.6 26.8 12.8 47.1 104 104 X V T X5S+ 0 0 26 -4,-1.9 4,-2.1 -5,-0.3 -3,-0.2 0.750 127.3 52.0-112.1 -50.6 30.1 12.9 48.9 105 105 X G H > S+ 0 0 7 -5,-0.4 4,-3.0 1,-0.2 -1,-0.2 0.855 113.0 58.5 -63.4 -36.2 33.3 13.1 44.1 108 108 X F H X S+ 0 0 88 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.916 106.9 47.4 -55.2 -48.1 35.9 11.8 46.6 109 109 X N H X S+ 0 0 15 -4,-2.4 4,-1.8 -56,-0.2 -2,-0.2 0.916 112.5 48.8 -61.6 -45.5 36.5 8.8 44.3 110 110 X L H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 5,-0.2 0.933 112.1 48.9 -56.9 -48.8 36.7 11.0 41.2 111 111 X F H X S+ 0 0 4 -4,-3.0 4,-2.2 1,-0.2 5,-0.2 0.899 108.3 53.9 -60.2 -41.7 39.2 13.3 43.0 112 112 X Q H < S+ 0 0 124 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.887 116.3 39.3 -59.7 -36.5 41.3 10.3 44.1 113 113 X Q H < S+ 0 0 43 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.710 124.7 34.5 -85.6 -22.4 41.5 9.1 40.5 114 114 X T H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.1 3,-0.3 0.613 89.0 86.8-111.4 -16.3 42.0 12.5 38.7 115 115 X M H X S+ 0 0 20 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.898 91.1 50.3 -57.7 -41.7 44.0 14.7 41.0 116 116 X N H > S+ 0 0 79 -4,-0.3 4,-2.7 -5,-0.2 -1,-0.2 0.874 107.3 54.6 -66.1 -34.7 47.4 13.5 39.7 117 117 X Q H > S+ 0 0 23 -3,-0.3 4,-2.7 2,-0.2 5,-0.2 0.941 109.8 47.5 -57.4 -49.4 46.3 14.1 36.1 118 118 X F H X>S+ 0 0 0 -4,-2.0 4,-1.4 2,-0.2 5,-1.0 0.889 113.3 48.4 -59.8 -41.5 45.5 17.7 37.0 119 119 X R H <5S+ 0 0 92 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.947 114.6 44.7 -62.6 -50.1 48.9 18.1 38.8 120 120 X R H <5S+ 0 0 173 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.889 116.0 44.9 -65.3 -42.7 50.9 16.6 36.0 121 121 X Q H <5S- 0 0 28 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.716 101.3-140.9 -74.0 -22.1 49.1 18.5 33.2 122 122 X R T <5 + 0 0 177 -4,-1.4 2,-0.3 -5,-0.2 -3,-0.2 0.894 63.9 27.0 61.7 53.8 49.3 21.8 35.3 123 123 X G < + 0 0 9 -5,-1.0 44,-0.2 -50,-0.1 2,-0.2 -0.962 57.9 115.2 158.8-168.4 45.9 23.4 34.6 124 124 X G - 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