==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-JAN-10 3LC7 . COMPND 2 MOLECULE: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.MUKHERJEE,D.DUTTA,B.SAHA,A.K.DAS . 1331 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 929 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 184 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 157 11.8 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 . 13 1.0 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 . 152 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 243 18.3 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 1 2 0 0 0 6 6 1 0 1 2 2 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 3 9 11 2 2 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 . 1 6 6 8 0 0 3 5 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 2 0 0 0 2 3 3 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 0 218 0, 0.0 2,-0.7 0, 0.0 331,-0.0 0.000 360.0 360.0 360.0 -0.2 39.8 16.3 9.2 2 2 O A - 0 0 51 25,-0.0 25,-0.2 2,-0.0 24,-0.1 -0.732 360.0-144.4-109.2 80.1 38.1 15.6 12.5 3 3 O V E -a 27 0A 12 23,-1.6 25,-2.6 -2,-0.7 2,-0.5 -0.152 7.2-148.1 -58.3 127.5 34.5 15.1 11.2 4 4 O K E -a 28 0A 51 23,-0.2 87,-3.9 25,-0.1 88,-1.4 -0.861 17.3-167.8-105.6 128.0 31.7 16.4 13.4 5 5 O V E -ab 29 92A 0 23,-1.6 25,-2.6 -2,-0.5 26,-1.2 -0.886 18.8-157.2-124.4 138.1 28.3 14.6 13.4 6 6 O A E -ab 31 93A 0 86,-1.6 88,-3.2 -2,-0.3 2,-0.5 -0.955 17.3-151.5-107.1 134.1 24.8 15.1 14.6 7 7 O I E -ab 32 94A 0 24,-2.3 26,-2.7 -2,-0.4 2,-0.6 -0.944 4.1-160.7-109.8 123.0 22.7 12.0 15.0 8 8 O N E S+ab 33 95A 3 86,-3.0 88,-3.1 -2,-0.5 89,-0.3 -0.917 72.1 22.8-104.0 115.0 18.9 12.4 14.6 9 9 O G - 0 0 3 24,-3.7 2,-0.5 -2,-0.6 25,-0.2 0.711 67.9-146.2 92.6 101.9 17.1 9.6 16.2 10 10 O F + 0 0 2 4,-0.1 -1,-0.1 23,-0.1 24,-0.1 -0.251 55.8 124.6 -97.5 46.5 18.9 7.7 18.9 11 11 O G S > S- 0 0 26 -2,-0.5 4,-3.1 85,-0.2 5,-0.3 0.103 83.6 -58.4 -81.0-159.7 17.4 4.2 18.1 12 12 O R H > S+ 0 0 26 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.921 139.9 38.4 -49.9 -52.9 19.3 1.0 17.3 13 13 O I H > S+ 0 0 36 83,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.913 116.1 52.7 -70.4 -43.5 21.1 2.5 14.3 14 14 O G H > S+ 0 0 0 82,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.901 113.3 42.6 -56.7 -46.8 21.7 5.8 15.9 15 15 O R H X S+ 0 0 1 -4,-3.1 4,-2.4 2,-0.2 -2,-0.2 0.903 115.0 49.1 -71.3 -41.5 23.3 4.3 19.0 16 16 O L H X S+ 0 0 0 -4,-2.3 4,-3.3 -5,-0.3 -2,-0.2 0.872 109.4 52.1 -65.1 -39.2 25.3 1.8 17.1 17 17 O A H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.942 108.9 52.5 -59.0 -45.1 26.6 4.6 14.8 18 18 O F H X S+ 0 0 0 -4,-2.0 4,-0.6 2,-0.2 -2,-0.2 0.926 113.9 42.4 -52.4 -49.9 27.5 6.5 18.0 19 19 O R H >< S+ 0 0 18 -4,-2.4 3,-1.5 1,-0.2 4,-0.4 0.930 111.8 52.8 -63.0 -49.6 29.5 3.5 19.2 20 20 O R H >< S+ 0 0 40 -4,-3.3 3,-2.2 1,-0.3 4,-0.2 0.895 105.4 56.2 -53.0 -46.5 31.0 2.7 15.9 21 21 O I H 3< S+ 0 0 3 -4,-2.8 3,-0.4 1,-0.3 6,-0.3 0.644 98.0 62.6 -61.5 -20.6 32.2 6.3 15.7 22 22 O Q T << S+ 0 0 51 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.566 106.1 45.6 -81.5 -10.5 34.0 5.9 19.0 23 23 O E S < S+ 0 0 138 -3,-2.2 2,-0.5 -4,-0.4 -1,-0.2 0.317 98.5 82.3-108.2 2.8 36.2 3.2 17.4 24 24 O V S > S- 0 0 42 -3,-0.4 3,-1.1 3,-0.2 2,-0.1 -0.952 77.2-133.0-118.4 120.3 37.0 5.1 14.2 25 25 O E T 3 S+ 0 0 188 -2,-0.5 3,-0.1 1,-0.2 -2,-0.1 -0.447 88.3 27.8 -69.6 141.0 39.8 7.7 14.3 26 26 O G T 3 S+ 0 0 33 1,-0.2 -23,-1.6 -2,-0.1 2,-0.4 0.367 101.6 93.0 92.1 -8.3 38.9 11.1 12.8 27 27 O L E < +a 3 0A 12 -3,-1.1 2,-0.3 -6,-0.3 -3,-0.2 -0.974 46.0 171.3-127.2 139.9 35.2 11.0 13.5 28 28 O E E -a 4 0A 62 -25,-2.6 -23,-1.6 -2,-0.4 2,-0.4 -0.969 27.6-129.9-143.6 150.4 33.3 12.3 16.4 29 29 O V E +a 5 0A 6 -2,-0.3 -23,-0.2 -25,-0.2 3,-0.1 -0.935 24.6 169.1-102.9 130.7 29.6 12.9 17.5 30 30 O V E + 0 0 23 -25,-2.6 43,-2.7 -2,-0.4 2,-0.3 0.658 63.8 25.4-110.2 -28.5 28.6 16.4 18.9 31 31 O A E -ac 6 73A 0 -26,-1.2 -24,-2.3 41,-0.2 2,-0.4 -0.988 54.1-166.9-138.6 150.2 24.8 16.4 19.1 32 32 O V E -ac 7 74A 0 41,-2.8 43,-2.2 -2,-0.3 2,-0.5 -0.998 8.5-163.0-132.8 130.5 22.1 13.8 19.5 33 33 O N E +ac 8 75A 6 -26,-2.7 -24,-3.7 -2,-0.4 2,-0.3 -0.984 30.1 129.8-116.2 124.0 18.4 14.6 18.9 34 34 O D - 0 0 25 41,-1.6 2,-1.2 -2,-0.5 -2,-0.1 -0.950 60.4-105.3-156.8 158.3 15.7 12.2 20.2 35 35 O L S S+ 0 0 125 -2,-0.3 2,-0.3 41,-0.1 41,-0.1 -0.641 86.5 74.9 -92.3 79.8 12.5 12.7 22.2 36 36 O T S S- 0 0 22 -2,-1.2 -2,-0.2 39,-0.3 5,-0.0 -0.915 85.2 -81.6-169.0 163.8 13.4 11.3 25.6 37 37 O D > - 0 0 86 -2,-0.3 4,-1.7 1,-0.1 3,-0.3 -0.183 39.1-108.9 -69.5 164.5 15.5 12.5 28.5 38 38 O D H > S+ 0 0 37 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.842 115.2 60.3 -57.3 -40.6 19.4 12.3 28.8 39 39 O D H > S+ 0 0 67 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.869 106.9 45.3 -63.3 -39.6 19.2 9.6 31.5 40 40 O M H > S+ 0 0 4 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.883 114.7 48.7 -67.6 -41.6 17.3 7.2 29.1 41 41 O L H X S+ 0 0 2 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.920 113.6 45.6 -63.2 -47.4 19.7 8.0 26.2 42 42 O A H X S+ 0 0 2 -4,-3.2 4,-2.4 1,-0.2 3,-0.3 0.928 112.7 51.7 -64.3 -44.3 22.8 7.5 28.3 43 43 O H H X S+ 0 0 5 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.912 111.2 46.3 -60.3 -45.5 21.4 4.3 29.8 44 44 O L H < S+ 0 0 2 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.698 110.9 51.8 -71.5 -23.7 20.6 2.8 26.3 45 45 O L H < S+ 0 0 0 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.895 112.6 48.0 -72.4 -41.1 24.0 3.7 24.9 46 46 O K H < S+ 0 0 45 -4,-2.4 8,-3.5 -5,-0.2 2,-0.4 0.933 115.5 40.6 -63.4 -52.5 25.7 2.0 28.0 47 47 O Y < + 0 0 25 -4,-2.2 2,-0.4 6,-0.2 6,-0.1 -0.827 64.0 178.3-109.1 136.1 23.7 -1.3 27.9 48 48 O D > - 0 0 1 -2,-0.4 4,-1.5 1,-0.1 -3,-0.0 -0.968 23.5-147.9-143.2 123.2 22.8 -3.2 24.7 49 49 O T T 4 S+ 0 0 13 -2,-0.4 -1,-0.1 1,-0.2 4,-0.1 0.919 97.8 17.2 -59.0 -53.0 20.9 -6.5 24.6 50 50 O M T 4 S+ 0 0 55 1,-0.1 -1,-0.2 2,-0.1 189,-0.1 0.849 128.8 46.9 -88.6 -38.0 22.6 -7.9 21.5 51 51 O Q T 4 S- 0 0 30 1,-0.2 -2,-0.2 234,-0.0 -1,-0.1 0.496 101.9-129.5 -90.4 -8.8 25.7 -5.8 21.1 52 52 O G < - 0 0 29 -4,-1.5 -1,-0.2 2,-0.1 -2,-0.1 -0.080 44.0 -26.5 90.0 174.3 27.0 -5.9 24.7 53 53 O R - 0 0 120 -6,-0.1 2,-0.6 902,-0.1 -6,-0.2 -0.329 60.2-120.5 -66.9 136.0 28.1 -3.3 27.3 54 54 O F - 0 0 23 -8,-3.5 2,-0.5 -9,-0.1 4,-0.1 -0.728 25.7-141.9 -72.1 119.9 29.6 -0.0 26.1 55 55 O T + 0 0 127 -2,-0.6 2,-0.1 2,-0.1 -1,-0.0 -0.753 64.1 64.0 -86.3 124.8 33.1 0.1 27.5 56 56 O G S S- 0 0 34 -2,-0.5 2,-0.5 2,-0.1 -2,-0.1 -0.317 92.0 -67.2 127.7 142.6 33.7 3.7 28.4 57 57 O E + 0 0 126 -2,-0.1 11,-2.9 10,-0.0 2,-0.5 -0.441 43.5 178.9 -76.5 116.4 32.4 6.3 30.8 58 58 O V E +G 67 0B 11 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.965 11.2 168.0-110.0 122.5 28.9 7.5 30.2 59 59 O E E -G 66 0B 58 7,-2.2 7,-2.7 -2,-0.5 2,-0.5 -0.999 39.6-156.3-137.5 140.7 27.6 10.1 32.7 60 60 O V > + 0 0 44 -2,-0.4 3,-0.9 5,-0.2 2,-0.2 -0.531 44.8 168.0 -90.8 50.4 24.7 12.4 32.9 61 61 O V G > + 0 0 51 -2,-0.5 3,-0.9 1,-0.3 -2,-0.1 -0.570 63.2 5.4 -76.5 140.2 26.8 14.4 35.2 62 62 O D G 3 S- 0 0 138 1,-0.3 -1,-0.3 -2,-0.2 3,-0.1 0.887 129.2 -66.7 67.3 37.3 25.4 17.8 36.0 63 63 O G G < S+ 0 0 68 -3,-0.9 -1,-0.3 1,-0.2 2,-0.2 0.893 117.5 100.3 41.7 42.3 22.2 17.1 34.0 64 64 O G S < S- 0 0 15 -3,-0.9 2,-0.4 9,-0.0 -1,-0.2 -0.578 76.5-104.3-128.1-158.0 24.3 17.0 30.8 65 65 O F + 0 0 2 7,-0.2 7,-3.8 -2,-0.2 2,-0.4 -0.942 35.1 175.3-145.4 115.7 25.6 14.1 28.7 66 66 O R E -GH 59 71B 81 -7,-2.7 -7,-2.2 -2,-0.4 2,-0.5 -0.974 14.4-170.1-130.2 131.2 29.3 13.0 28.6 67 67 O V E > S-GH 58 70B 1 3,-2.8 3,-2.2 -2,-0.4 -9,-0.2 -0.976 83.5 -22.4-122.4 117.9 31.2 10.1 27.0 68 68 O N T 3 S- 0 0 82 -11,-2.9 -1,-0.2 -2,-0.5 -10,-0.1 0.903 128.9 -50.8 49.7 45.9 34.8 9.5 28.0 69 69 O G T 3 S+ 0 0 49 -12,-0.4 2,-0.5 1,-0.2 -1,-0.3 0.158 114.2 116.3 81.5 -21.2 34.9 13.2 29.2 70 70 O K E < -H 67 0B 85 -3,-2.2 -3,-2.8 1,-0.0 -1,-0.2 -0.720 64.2-130.1 -84.6 123.9 33.5 14.7 25.9 71 71 O E E -H 66 0B 116 -2,-0.5 2,-0.5 -5,-0.2 -5,-0.3 -0.496 17.8-160.4 -69.4 137.1 30.2 16.4 26.3 72 72 O V - 0 0 4 -7,-3.8 2,-0.3 -2,-0.2 -7,-0.2 -0.990 15.7-133.3-116.6 124.5 27.5 15.4 23.8 73 73 O K E -c 31 0A 116 -43,-2.7 -41,-2.8 -2,-0.5 2,-0.4 -0.617 19.8-159.2 -77.0 133.8 24.6 17.9 23.4 74 74 O S E -c 32 0A 34 -2,-0.3 2,-0.3 -43,-0.2 -41,-0.2 -0.940 7.5-172.0-116.2 138.5 21.1 16.4 23.4 75 75 O F E -c 33 0A 49 -43,-2.2 -41,-1.6 -2,-0.4 -39,-0.3 -0.740 19.5-155.4-117.5 166.3 18.0 18.0 22.0 76 76 O S + 0 0 78 -2,-0.3 -41,-0.1 -43,-0.2 -43,-0.1 -0.274 45.0 140.3-132.4 46.3 14.4 16.9 22.2 77 77 O E - 0 0 59 1,-0.1 3,-0.2 -43,-0.1 6,-0.1 -0.839 31.0-177.4-109.2 107.3 13.1 18.6 19.1 78 78 O P S S+ 0 0 74 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.680 74.3 77.8 -74.5 -20.0 10.6 16.7 16.9 79 79 O D S > S- 0 0 83 1,-0.2 3,-5.1 2,-0.0 4,-0.4 -0.443 71.1-162.9 -88.7 55.0 10.6 19.5 14.3 80 80 O A G > S+ 0 0 0 -2,-0.9 3,-1.4 1,-0.3 -1,-0.2 0.513 88.3 54.3 -1.6 -53.1 13.9 18.8 12.5 81 81 O S G 3 S+ 0 0 57 1,-0.3 -1,-0.3 -3,-0.1 4,-0.1 0.712 97.7 62.1 -73.8 -22.4 13.9 22.3 11.0 82 82 O K G < S+ 0 0 143 -3,-5.1 -1,-0.3 2,-0.1 -2,-0.2 0.407 82.9 117.1 -78.9 3.1 13.6 23.9 14.4 83 83 O L S < S- 0 0 6 -3,-1.4 2,-0.9 -4,-0.4 3,-0.5 -0.414 76.9-118.2 -76.4 150.8 16.9 22.3 15.3 84 84 O P > + 0 0 28 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.041 67.4 130.7 -84.1 37.2 19.9 24.5 16.1 85 85 O W T 3 + 0 0 0 -2,-0.9 5,-0.3 1,-0.3 28,-0.2 0.818 67.2 58.4 -63.3 -35.7 22.1 23.4 13.2 86 86 O K T 3 S+ 0 0 160 26,-2.0 -1,-0.3 -3,-0.5 27,-0.1 0.651 111.4 46.2 -73.2 -14.9 23.0 26.9 12.0 87 87 O D S < S+ 0 0 118 -3,-1.2 0, 0.0 2,-0.0 0, 0.0 0.147 104.8 58.8 -79.1-145.6 24.4 27.5 15.4 88 88 O L S S- 0 0 45 1,-0.2 2,-0.8 -2,-0.1 -57,-0.0 0.627 90.3 -96.8 44.1 151.0 26.5 24.4 16.3 89 89 O N + 0 0 98 -84,-0.1 2,-0.3 -59,-0.0 -1,-0.2 -0.762 55.4 159.2-109.8 84.7 29.6 22.9 14.4 90 90 O I + 0 0 11 -2,-0.8 -85,-0.2 -5,-0.3 3,-0.1 -0.803 31.6 179.5-111.3 145.0 28.4 20.1 12.1 91 91 O D S S+ 0 0 77 -87,-3.9 2,-0.3 1,-0.3 -86,-0.2 0.724 81.6 2.1 -96.9 -44.2 29.9 18.4 9.1 92 92 O V E -b 5 0A 1 -88,-1.4 -86,-1.6 23,-0.1 2,-0.5 -0.978 59.9-141.2-145.7 129.3 27.1 15.8 8.5 93 93 O V E -bd 6 117A 0 23,-2.8 25,-2.7 -2,-0.3 2,-0.7 -0.838 18.4-146.4 -79.1 120.9 23.7 15.1 10.1 94 94 O L E -bd 7 118A 0 -88,-3.2 -86,-3.0 -2,-0.5 2,-0.8 -0.873 12.2-150.6 -82.7 113.0 23.0 11.3 10.3 95 95 O E E +bd 8 119A 2 23,-2.4 25,-2.7 -2,-0.7 -86,-0.1 -0.773 34.0 152.4 -90.8 107.1 19.2 10.9 9.9 96 96 O C + 0 0 18 -88,-3.1 -82,-0.3 -2,-0.8 -85,-0.2 0.197 41.3 95.1-121.3 12.4 18.1 7.7 11.8 97 97 O T S S- 0 0 43 -89,-0.3 -88,-0.1 -84,-0.1 -1,-0.1 0.716 80.3-134.1 -78.3 -20.4 14.5 8.4 12.8 98 98 O G S S+ 0 0 47 -3,-0.1 3,-0.3 -89,-0.1 -1,-0.1 0.448 88.0 92.8 76.1 1.9 13.0 6.6 9.8 99 99 O F S S+ 0 0 158 1,-0.2 -3,-0.0 6,-0.0 -1,-0.0 0.356 80.1 50.0-104.2 -0.1 10.6 9.6 9.4 100 100 O Y + 0 0 38 6,-0.0 2,-1.6 -5,-0.0 6,-0.2 -0.158 64.0 138.4-130.3 40.2 12.7 11.6 6.9 101 101 O T + 0 0 49 -3,-0.3 23,-1.4 4,-0.1 2,-0.3 -0.273 51.1 83.5 -91.9 52.2 13.4 9.0 4.3 102 102 O D B > S-i 124 0C 48 -2,-1.6 4,-2.7 21,-0.2 5,-0.2 -0.986 80.6-123.8-153.3 138.8 12.9 11.3 1.4 103 103 O K H > S+ 0 0 46 21,-2.7 4,-0.5 -2,-0.3 22,-0.1 0.924 112.6 40.4 -52.8 -52.9 15.2 13.9 -0.4 104 104 O D H >4 S+ 0 0 128 1,-0.2 3,-0.6 2,-0.2 -1,-0.2 0.882 115.3 51.6 -63.0 -42.0 12.8 16.8 0.1 105 105 O K H >4 S+ 0 0 115 1,-0.2 3,-1.8 2,-0.2 -2,-0.2 0.886 104.8 55.2 -62.7 -42.6 11.9 15.8 3.7 106 106 O A H >X S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.3 4,-0.7 0.645 88.7 81.3 -68.6 -13.3 15.5 15.5 4.8 107 107 O Q H S+ 0 0 21 -3,-1.8 4,-1.0 2,-0.2 -1,-0.3 0.844 91.0 53.4 -52.4 -37.7 14.4 20.2 6.9 109 109 O H H <4>S+ 0 0 0 -3,-1.6 5,-2.2 1,-0.2 -1,-0.2 0.907 109.8 47.3 -68.4 -39.6 17.9 19.5 8.4 110 110 O I H ><5S+ 0 0 32 -4,-0.7 3,-2.6 3,-0.2 -2,-0.2 0.904 107.1 54.4 -64.4 -46.5 19.4 21.8 5.8 111 111 O E H 3<5S+ 0 0 143 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.769 100.9 62.7 -57.2 -27.0 16.8 24.6 6.3 112 112 O A T 3<5S- 0 0 2 -4,-1.0 -26,-2.0 -5,-0.2 -1,-0.3 0.503 136.3 -93.7 -79.7 -5.5 17.9 24.3 10.0 113 113 O G T < 5S+ 0 0 26 -3,-2.6 -3,-0.2 1,-0.3 -2,-0.2 0.305 79.8 144.4 112.4 -0.6 21.3 25.4 8.6 114 114 O A < - 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