==== 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 29-NOV-09 3KV3 . COMPND 2 MOLECULE: GAPDH; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR S.MUKHERJEE,D.DUTTA,B.SAHA,A.K.DAS . 1336 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 927 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 182 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 164 12.3 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 . 16 1.2 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 . 124 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 139 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 254 19.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 4 0 0 0 0 7 7 2 0 0 0 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 4 8 12 0 4 0 4 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 4 4 8 4 0 4 4 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 0 4 4 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 O M 0 0 240 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -64.5 42.6 18.5 12.8 2 2 O A - 0 0 36 1,-0.1 2,-0.3 25,-0.1 25,-0.2 -0.221 360.0-112.9 -57.6 139.9 39.9 16.0 13.9 3 3 O V E -a 27 0A 21 23,-3.2 25,-2.4 1,-0.1 2,-0.6 -0.581 31.5-130.1 -68.9 130.8 36.8 15.9 11.8 4 4 O K E -a 28 0A 68 -2,-0.3 87,-1.8 85,-0.3 88,-1.8 -0.795 28.1-172.3 -92.8 118.5 33.9 17.1 13.9 5 5 O V E -ab 29 92A 0 23,-3.2 25,-2.7 -2,-0.6 26,-1.1 -0.862 12.1-163.9-112.1 139.5 30.8 14.8 13.8 6 6 O A E -ab 31 93A 0 86,-2.1 88,-3.0 -2,-0.4 2,-0.6 -0.978 14.3-144.6-114.1 140.4 27.4 15.4 15.2 7 7 O I E -ab 32 94A 0 24,-2.2 26,-2.5 -2,-0.4 2,-0.7 -0.924 6.9-159.7-104.2 118.2 25.1 12.4 15.6 8 8 O N E S+ab 33 95A 3 86,-2.5 88,-3.3 -2,-0.6 26,-0.2 -0.901 75.3 22.5 -96.7 113.5 21.4 13.1 15.0 9 9 O G - 0 0 4 24,-2.9 2,-1.6 -2,-0.7 5,-0.2 0.794 68.2-148.2 96.1 93.5 19.4 10.3 16.7 10 10 O F + 0 0 0 23,-0.4 -1,-0.1 4,-0.2 24,-0.1 -0.330 57.8 123.0 -87.9 53.3 21.2 8.6 19.5 11 11 O G S > S- 0 0 18 -2,-1.6 4,-2.6 85,-0.3 5,-0.3 0.186 82.8 -56.6 -93.5-150.8 19.4 5.3 18.8 12 12 O R H > S+ 0 0 31 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.970 140.5 34.7 -61.1 -53.9 20.8 1.8 18.0 13 13 O I H > S+ 0 0 35 83,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.899 119.3 54.1 -66.3 -37.4 22.9 2.9 14.9 14 14 O G H > S+ 0 0 1 82,-0.3 4,-1.9 -5,-0.2 -2,-0.2 0.916 111.5 41.2 -65.1 -47.0 23.6 6.3 16.6 15 15 O R H X S+ 0 0 1 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.879 116.3 48.9 -69.2 -37.2 25.1 5.0 19.8 16 16 O L H X S+ 0 0 0 -4,-1.7 4,-2.9 -5,-0.3 -2,-0.2 0.861 108.3 54.4 -74.5 -30.6 27.0 2.2 18.1 17 17 O A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.940 107.2 52.3 -64.2 -41.7 28.4 4.8 15.6 18 18 O F H X S+ 0 0 2 -4,-1.9 4,-1.4 1,-0.2 -2,-0.2 0.936 109.7 47.9 -53.0 -48.8 29.5 6.6 18.7 19 19 O R H X S+ 0 0 29 -4,-2.0 4,-0.6 1,-0.2 3,-0.4 0.921 111.8 49.4 -61.4 -44.4 31.3 3.5 19.9 20 20 O R H >< S+ 0 0 45 -4,-2.9 3,-1.2 1,-0.2 -1,-0.2 0.852 104.9 57.7 -65.9 -37.4 33.0 2.8 16.6 21 21 O I H >< S+ 0 0 3 -4,-2.3 3,-2.1 1,-0.3 6,-0.3 0.853 93.9 66.0 -64.9 -31.7 34.2 6.3 16.3 22 22 O Q H 3< S+ 0 0 69 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.847 103.3 50.3 -52.4 -30.9 36.1 6.0 19.6 23 23 O E T << S+ 0 0 141 -3,-1.2 2,-0.5 -4,-0.6 -1,-0.3 0.266 99.6 74.9 -94.9 13.1 38.2 3.4 17.7 24 24 O V S X S- 0 0 35 -3,-2.1 3,-1.3 3,-0.2 -1,-0.1 -0.911 72.3-142.9-136.5 104.8 39.0 5.6 14.6 25 25 O E T 3 S+ 0 0 199 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.343 84.1 39.9 -68.6 149.2 41.5 8.5 14.9 26 26 O G T 3 S+ 0 0 30 1,-0.2 -23,-3.2 -23,-0.0 2,-0.4 0.265 99.1 87.3 94.3 -13.9 40.7 11.6 13.0 27 27 O L E < +a 3 0A 10 -3,-1.3 2,-0.4 -6,-0.3 -1,-0.2 -0.955 50.5 178.9-114.4 143.6 37.0 11.6 13.8 28 28 O E E -a 4 0A 66 -25,-2.4 -23,-3.2 -2,-0.4 2,-0.6 -0.984 23.9-140.9-141.5 127.9 35.5 13.1 16.9 29 29 O V E +a 5 0A 8 -2,-0.4 -23,-0.2 -25,-0.2 3,-0.1 -0.807 27.6 168.3 -82.4 119.1 31.8 13.2 17.9 30 30 O V E + 0 0 24 -25,-2.7 43,-2.6 -2,-0.6 2,-0.3 0.599 61.0 24.8-107.9 -16.3 31.3 16.7 19.5 31 31 O A E -ac 6 73A 0 -26,-1.1 -24,-2.2 41,-0.2 2,-0.3 -0.988 55.2-168.0-149.2 156.0 27.5 16.8 19.7 32 32 O V E -ac 7 74A 0 41,-1.8 43,-2.0 -2,-0.3 2,-0.4 -0.987 8.8-162.6-142.8 137.7 24.5 14.4 19.8 33 33 O N E +ac 8 75A 6 -26,-2.5 -24,-2.9 -2,-0.3 -23,-0.4 -0.990 23.4 137.9-130.2 139.5 20.9 15.2 19.4 34 34 O D - 0 0 21 41,-2.1 63,-0.0 -2,-0.4 -2,-0.0 -0.786 59.3 -95.9-154.4-163.3 17.9 13.2 20.4 35 35 O L S S+ 0 0 127 -2,-0.2 2,-0.2 41,-0.1 41,-0.1 0.105 93.7 65.3-114.8 21.9 14.4 13.6 22.0 36 36 O T S S- 0 0 21 39,-0.3 -2,-0.2 1,-0.1 2,-0.1 -0.669 83.7 -82.6-135.6-177.4 15.4 12.7 25.5 37 37 O D > - 0 0 87 -2,-0.2 4,-2.1 1,-0.1 3,-0.1 -0.431 39.4-107.8 -88.8 169.5 17.5 13.9 28.5 38 38 O D H > S+ 0 0 36 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.818 116.0 62.1 -60.9 -36.4 21.2 13.4 29.2 39 39 O D H > S+ 0 0 78 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.939 108.1 42.1 -58.0 -50.9 20.5 10.9 31.9 40 40 O M H > S+ 0 0 1 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.934 114.8 51.1 -58.4 -51.3 18.8 8.5 29.4 41 41 O L H X S+ 0 0 1 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.929 112.2 44.4 -56.2 -51.0 21.4 9.1 26.8 42 42 O A H X S+ 0 0 5 -4,-3.0 4,-2.9 1,-0.2 3,-0.2 0.915 114.0 52.3 -60.3 -43.0 24.4 8.4 29.0 43 43 O H H X S+ 0 0 9 -4,-1.9 4,-2.2 -5,-0.3 -1,-0.2 0.881 108.6 47.9 -63.2 -43.6 22.6 5.4 30.4 44 44 O L H < S+ 0 0 1 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.695 111.4 52.1 -74.9 -18.3 21.9 3.9 27.0 45 45 O L H < S+ 0 0 0 -4,-1.5 9,-0.3 -5,-0.2 -2,-0.2 0.923 112.0 45.0 -78.8 -46.6 25.5 4.4 26.0 46 46 O K H < S+ 0 0 59 -4,-2.9 8,-2.6 -5,-0.2 2,-0.4 0.917 117.9 44.5 -58.1 -44.8 26.9 2.6 29.1 47 47 O Y < + 0 0 10 -4,-2.2 2,-0.3 6,-0.2 6,-0.1 -0.901 60.7 169.4-115.1 131.8 24.5 -0.3 28.9 48 48 O D > - 0 0 4 -2,-0.4 4,-1.6 1,-0.1 -3,-0.0 -0.959 24.7-149.4-144.6 119.2 23.6 -2.2 25.8 49 49 O T T 4 S+ 0 0 15 -2,-0.3 -1,-0.1 1,-0.2 4,-0.1 0.883 95.3 18.4 -58.4 -50.6 21.6 -5.5 25.8 50 50 O M T 4 S+ 0 0 48 1,-0.1 -1,-0.2 2,-0.1 189,-0.1 0.828 128.0 47.3 -93.0 -37.6 23.1 -7.2 22.7 51 51 O Q T 4 S- 0 0 28 1,-0.2 -2,-0.2 234,-0.0 -1,-0.1 0.500 104.1-124.1 -88.5 -6.5 26.3 -5.2 22.2 52 52 O G < - 0 0 31 -4,-1.6 -1,-0.2 2,-0.1 -2,-0.1 -0.004 42.7 -35.0 89.7 164.5 27.6 -5.3 25.8 53 53 O R - 0 0 125 -6,-0.1 -6,-0.2 1,-0.1 2,-0.2 -0.338 69.0-103.0 -61.3 136.6 28.7 -2.7 28.4 54 54 O F - 0 0 19 -8,-2.6 -1,-0.1 -9,-0.3 4,-0.1 -0.479 30.0-140.7 -59.1 130.6 30.5 0.4 27.0 55 55 O T S S+ 0 0 132 -2,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 0.907 76.7 52.4 -72.7 -44.1 34.1 -0.2 27.7 56 56 O G S S- 0 0 28 1,-0.1 2,-0.4 12,-0.0 11,-0.0 0.452 96.3 -81.2 -69.3-145.4 35.2 3.4 28.7 57 57 O E - 0 0 125 2,-0.0 11,-2.2 0, 0.0 2,-0.5 -0.993 35.8-166.9-132.2 132.5 33.6 5.7 31.3 58 58 O V E +D 67 0A 14 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.969 8.7 173.7-125.2 123.4 30.5 7.9 30.9 59 59 O E E -D 66 0A 84 7,-2.1 7,-3.0 -2,-0.5 2,-0.5 -0.993 32.7-118.8-130.1 140.6 29.3 10.7 33.2 60 60 O V E +D 65 0A 68 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.599 42.5 169.9 -69.6 120.7 26.5 13.2 32.9 61 61 O V - 0 0 29 3,-1.5 3,-0.3 -2,-0.5 -23,-0.1 -0.564 45.0 -79.0-115.1-171.9 27.8 16.8 32.9 62 62 O D S S+ 0 0 161 1,-0.2 -1,-0.0 -2,-0.2 -2,-0.0 0.958 121.9 30.5 -53.4 -68.0 26.4 20.2 32.2 63 63 O G S S- 0 0 37 10,-0.1 11,-2.4 -25,-0.0 -1,-0.2 0.562 136.5 -59.6 -75.2 -3.7 26.2 20.6 28.5 64 64 O G E S- E 0 73A 0 -3,-0.3 -3,-1.5 9,-0.3 2,-0.3 -0.700 87.4 -34.0 163.1-116.3 25.7 16.9 27.9 65 65 O F E -DE 60 72A 0 7,-2.0 7,-2.7 -5,-0.3 2,-0.5 -0.991 41.9-128.7-145.5 156.1 28.0 14.0 29.0 66 66 O R E -DE 59 71A 89 -7,-3.0 -7,-2.1 -2,-0.3 2,-0.6 -0.903 18.5-167.1-107.2 121.7 31.7 13.3 29.3 67 67 O V E > S-DE 58 70A 2 3,-2.9 3,-1.8 -2,-0.5 -9,-0.2 -0.950 73.5 -26.3-115.9 117.8 33.1 10.2 27.6 68 68 O N T 3 S- 0 0 82 -11,-2.2 2,-0.3 -2,-0.6 -1,-0.2 0.933 127.2 -47.7 44.7 59.1 36.7 9.2 28.7 69 69 O G T 3 S+ 0 0 59 -12,-0.2 2,-0.3 1,-0.2 -1,-0.3 0.066 117.4 111.9 75.8 -27.3 37.5 12.8 29.6 70 70 O K E < - E 0 67A 115 -3,-1.8 -3,-2.9 -2,-0.3 2,-0.4 -0.631 64.8-128.6 -83.3 135.7 36.1 14.2 26.3 71 71 O E E - E 0 66A 94 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.676 18.3-167.7 -85.5 131.4 33.0 16.4 26.4 72 72 O V E - E 0 65A 3 -7,-2.7 -7,-2.0 -2,-0.4 -41,-0.2 -0.984 16.0-141.3-112.5 121.3 30.0 15.7 24.1 73 73 O K E -cE 31 64A 86 -43,-2.6 -41,-1.8 -2,-0.5 2,-0.4 -0.584 19.8-155.8 -78.3 144.0 27.3 18.4 23.9 74 74 O S E -c 32 0A 17 -11,-2.4 2,-0.3 -2,-0.2 -41,-0.2 -0.958 10.5-170.8-128.7 148.1 23.7 17.2 23.7 75 75 O F E -c 33 0A 60 -43,-2.0 -41,-2.1 -2,-0.4 -39,-0.3 -0.868 21.7-154.2-134.7 160.9 20.5 18.6 22.4 76 76 O S + 0 0 73 -2,-0.3 -41,-0.1 -43,-0.2 -43,-0.1 -0.289 48.1 133.3-128.7 46.5 16.8 17.8 22.5 77 77 O E - 0 0 60 1,-0.1 5,-0.1 3,-0.0 6,-0.1 -0.881 35.8-170.0-114.5 106.7 15.7 19.5 19.3 78 78 O P S S+ 0 0 86 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.705 75.8 74.6 -68.5 -19.8 13.3 17.6 16.9 79 79 O D > - 0 0 58 1,-0.2 3,-3.0 3,-0.0 4,-0.2 -0.781 68.7-162.0 -99.7 96.1 13.7 20.2 14.2 80 80 O A G > S+ 0 0 0 -2,-0.9 3,-2.0 1,-0.3 -1,-0.2 0.786 84.0 69.5 -47.8 -35.5 17.1 19.7 12.7 81 81 O S G 3 S+ 0 0 47 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.631 97.1 54.4 -62.0 -11.7 17.1 23.2 11.0 82 82 O K G < S+ 0 0 139 -3,-3.0 -1,-0.3 -5,-0.1 -2,-0.2 0.273 80.5 117.3-105.0 7.8 17.3 24.7 14.5 83 83 O L S < S- 0 0 7 -3,-2.0 2,-1.3 -4,-0.2 3,-0.4 -0.531 74.4-117.4 -79.7 148.5 20.4 22.9 15.7 84 84 O P > + 0 0 41 0, 0.0 4,-1.7 0, 0.0 5,-0.2 -0.144 66.4 134.4 -78.0 44.1 23.6 24.9 16.6 85 85 O W H >> + 0 0 0 -2,-1.3 5,-1.7 2,-0.2 4,-0.7 0.887 69.2 48.7 -62.9 -46.1 25.7 23.2 13.8 86 86 O K H >45S+ 0 0 161 26,-2.3 3,-0.8 -3,-0.4 -1,-0.2 0.921 112.5 51.4 -59.5 -45.4 27.4 26.4 12.4 87 87 O D H 345S+ 0 0 139 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.822 113.5 42.3 -56.5 -38.5 28.2 27.4 16.0 88 88 O L H 3<5S- 0 0 25 -4,-1.7 -1,-0.2 -3,-0.1 -2,-0.2 0.431 109.0-123.5 -94.7 2.5 29.9 24.0 16.8 89 89 O N T <<5 - 0 0 98 -3,-0.8 2,-0.3 -4,-0.7 -85,-0.3 0.852 35.3-163.6 60.2 48.2 31.6 23.9 13.4 90 90 O I < - 0 0 0 -5,-1.7 25,-1.8 1,-0.1 26,-0.2 -0.383 20.2-175.0 -72.4 123.2 30.2 20.5 12.3 91 91 O D S S+ 0 0 40 -87,-1.8 25,-1.1 1,-0.3 2,-0.4 0.920 73.5 8.2 -79.6 -43.7 31.9 18.7 9.4 92 92 O V E -bf 5 116A 1 -88,-1.8 -86,-2.1 23,-0.2 2,-0.6 -0.991 60.3-149.9-144.3 132.2 29.5 15.8 9.1 93 93 O V E -bf 6 117A 0 23,-2.5 25,-3.5 -2,-0.4 2,-1.0 -0.897 14.5-145.2 -95.7 125.0 26.2 15.0 10.6 94 94 O L E -bf 7 118A 0 -88,-3.0 -86,-2.5 -2,-0.6 2,-1.0 -0.834 17.6-150.2 -83.5 101.9 25.5 11.3 10.9 95 95 O E E +bf 8 119A 1 23,-3.0 25,-3.0 -2,-1.0 -86,-0.1 -0.646 37.9 147.8 -83.0 102.1 21.7 11.3 10.3 96 96 O C + 0 0 16 -88,-3.3 -82,-0.3 -2,-1.0 -85,-0.3 0.045 38.2 94.9-126.8 22.3 20.4 8.3 12.3 97 97 O T S S- 0 0 45 -89,-0.1 -88,-0.1 -84,-0.1 -1,-0.1 0.719 83.4-127.6 -84.6 -29.1 16.8 9.3 13.4 98 98 O G S S+ 0 0 51 -3,-0.1 3,-0.3 -89,-0.0 -89,-0.0 0.371 90.8 89.0 90.1 0.6 14.9 7.6 10.6 99 99 O F S S+ 0 0 116 1,-0.2 -3,-0.0 6,-0.0 -4,-0.0 0.271 78.6 52.4-113.6 5.5 13.1 10.9 9.8 100 100 O Y + 0 0 31 -5,-0.1 2,-1.5 6,-0.0 6,-0.3 -0.114 61.5 138.7-134.7 37.4 15.4 12.6 7.4 101 101 O T + 0 0 42 -3,-0.3 23,-1.7 4,-0.1 2,-0.3 -0.262 54.3 78.5 -85.6 48.3 15.8 9.8 4.8 102 102 O D B > S-i 124 0B 29 -2,-1.5 4,-2.7 21,-0.3 5,-0.2 -0.981 80.7-125.1-152.6 143.8 15.5 12.2 1.9 103 103 O K H > S+ 0 0 60 21,-2.5 4,-1.0 -2,-0.3 -1,-0.1 0.955 111.4 45.4 -54.4 -54.6 18.0 14.6 0.3 104 104 O D H 4 S+ 0 0 130 1,-0.2 3,-0.2 2,-0.2 4,-0.2 0.879 115.3 46.8 -61.3 -38.2 15.7 17.6 0.6 105 105 O K H >4 S+ 0 0 109 1,-0.2 3,-2.1 2,-0.2 -1,-0.2 0.963 109.9 52.0 -67.0 -50.0 14.7 16.9 4.2 106 106 O A H >X S+ 0 0 0 -4,-2.7 3,-1.8 -6,-0.3 4,-0.7 0.659 87.8 85.0 -57.6 -18.5 18.4 16.3 5.3 107 107 O Q H 3X S+ 0 0 55 -4,-1.0 4,-2.1 1,-0.3 3,-0.4 0.742 72.7 76.9 -61.9 -17.9 19.1 19.6 3.7 108 108 O A H <> S+ 0 0 13 -3,-2.1 4,-2.2 1,-0.2 -1,-0.3 0.816 87.7 54.8 -60.8 -35.2 18.1 21.0 7.1 109 109 O H H <4>S+ 0 0 0 -3,-1.8 5,-2.6 2,-0.2 4,-0.4 0.824 107.4 52.0 -65.0 -31.9 21.4 20.0 8.7 110 110 O I H ><5S+ 0 0 36 -4,-0.7 3,-1.4 -3,-0.4 -2,-0.2 0.948 109.5 46.9 -71.7 -51.9 23.2 22.0 6.0 111 111 O E H 3<5S+ 0 0 140 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.922 107.6 58.4 -50.5 -47.1 21.1 25.2 6.6 112 112 O A T 3<5S- 0 0 12 -4,-2.2 -26,-2.3 -5,-0.2 -1,-0.3 0.658 132.9 -91.7 -59.9 -18.5 21.8 24.7 10.3 113 113 O G T < 5S+ 0 0 22 -3,-1.4 -3,-0.2 -4,-0.4 2,-0.2 0.402 79.8 133.3 126.0 -0.4 25.5 24.9 9.5 114 114 O A < - 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