==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 25-AUG-06 2I5P . COMPND 2 MOLECULE: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLUYVEROMYCES MARXIANUS; . AUTHOR F.FERREIRA-DA-SILVA,P.J.B.PEREIRA,L.GALES,P.MORADAS- . 618 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24604.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 447 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 82 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 14.7 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 60 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 20.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 3 0 0 0 0 4 2 0 0 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 6 0 2 2 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 3 3 4 0 1 0 2 2 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 . 2 0 0 0 0 1 1 2 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 0 O M 0 0 188 0, 0.0 2,-0.7 0, 0.0 25,-0.2 0.000 360.0 360.0 360.0 -46.2 62.2 42.1 160.4 2 1 O V E -a 26 0A 17 23,-2.2 25,-4.0 89,-0.1 2,-0.5 -0.785 360.0-162.7 -97.4 115.6 58.5 41.4 160.6 3 2 O S E +a 27 0A 21 -2,-0.7 89,-2.5 86,-0.2 88,-1.5 -0.796 15.3 179.6 -94.8 128.5 57.1 38.4 158.6 4 3 O I E -ab 28 92A 1 23,-2.0 25,-1.7 -2,-0.5 26,-1.0 -0.951 20.1-158.2-133.0 152.0 53.4 38.3 158.1 5 4 O A E -ab 30 93A 0 87,-1.8 89,-3.8 -2,-0.3 2,-0.5 -0.947 16.0-144.0-122.5 143.6 50.9 36.1 156.3 6 5 O I E -ab 31 94A 0 24,-2.1 26,-2.0 -2,-0.4 2,-0.6 -0.951 7.0-157.4-114.5 120.4 47.4 37.3 155.3 7 6 O N E +ab 32 95A 3 87,-3.5 89,-3.0 -2,-0.5 26,-0.2 -0.864 67.0 28.5-100.1 122.3 44.4 35.0 155.5 8 7 O G - 0 0 7 24,-3.4 25,-0.2 -2,-0.6 88,-0.1 0.298 62.4-145.3 101.5 127.8 41.5 36.0 153.3 9 8 O F + 0 0 2 4,-0.1 -1,-0.1 22,-0.1 24,-0.1 -0.200 57.6 116.9-119.2 43.0 42.0 37.9 150.0 10 9 O G S > S- 0 0 34 86,-0.2 4,-2.6 4,-0.0 5,-0.3 0.001 87.3 -57.1 -90.0-160.5 38.8 40.0 150.1 11 10 O R H > S+ 0 0 65 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.902 138.4 35.1 -45.9 -55.0 38.4 43.8 150.2 12 11 O I H > S+ 0 0 42 84,-0.2 4,-2.9 2,-0.2 5,-0.2 0.922 114.1 55.7 -70.3 -47.6 40.4 44.2 153.4 13 12 O G H > S+ 0 0 1 83,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.908 111.0 46.0 -52.7 -44.4 43.0 41.4 152.8 14 13 O R H X S+ 0 0 12 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.843 112.7 48.1 -69.6 -34.8 44.0 43.0 149.5 15 14 O L H X S+ 0 0 4 -4,-1.3 4,-2.5 -5,-0.3 5,-0.2 0.882 110.2 54.0 -72.9 -35.9 44.2 46.5 150.9 16 15 O V H X S+ 0 0 1 -4,-2.9 4,-3.1 2,-0.2 -2,-0.2 0.883 108.7 48.9 -63.8 -38.3 46.3 45.2 153.8 17 16 O L H X S+ 0 0 0 -4,-1.8 4,-3.1 -5,-0.2 5,-0.2 0.953 109.8 51.2 -65.6 -48.9 48.7 43.5 151.3 18 17 O R H < S+ 0 0 38 -4,-2.2 4,-0.5 1,-0.2 -2,-0.2 0.924 117.3 39.7 -53.0 -48.7 49.0 46.8 149.3 19 18 O I H >< S+ 0 0 27 -4,-2.5 3,-1.2 2,-0.2 4,-0.4 0.921 114.6 51.4 -69.6 -45.0 49.8 48.7 152.4 20 19 O A H >< S+ 0 0 0 -4,-3.1 3,-2.1 1,-0.3 6,-0.2 0.916 101.8 61.1 -60.1 -43.5 52.0 46.1 154.0 21 20 O L T 3< S+ 0 0 38 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.749 103.6 53.2 -55.6 -21.9 54.1 45.7 150.9 22 21 O E T < S+ 0 0 131 -3,-1.2 2,-0.6 -4,-0.5 -1,-0.3 0.544 83.5 99.0 -91.9 -8.6 55.0 49.4 151.4 23 22 O R X - 0 0 51 -3,-2.1 3,-1.7 -4,-0.4 -3,-0.0 -0.719 67.1-146.8 -83.2 120.3 56.2 49.1 155.0 24 23 O K T 3 S+ 0 0 201 -2,-0.6 -1,-0.1 1,-0.3 -4,-0.0 0.758 95.4 46.5 -56.3 -30.1 60.0 48.9 155.0 25 24 O N T 3 S+ 0 0 90 -24,-0.1 -23,-2.2 -3,-0.0 2,-0.4 0.142 95.9 89.5-103.7 21.6 60.1 46.6 158.1 26 25 O I E < -a 2 0A 18 -3,-1.7 2,-0.6 -6,-0.2 -23,-0.2 -0.954 54.3-163.3-119.3 135.9 57.5 44.1 157.0 27 26 O D E -a 3 0A 61 -25,-4.0 -23,-2.0 -2,-0.4 2,-1.0 -0.912 9.6-154.1-120.6 104.5 58.1 41.0 154.9 28 27 O V E +a 4 0A 1 -2,-0.6 -23,-0.2 -25,-0.2 45,-0.1 -0.664 22.0 168.8 -78.1 104.7 54.9 39.6 153.4 29 28 O V E - 0 0 23 -25,-1.7 44,-1.6 -2,-1.0 2,-0.3 0.686 55.1 -5.5 -92.5 -19.1 55.7 35.9 153.0 30 29 O A E -ac 5 73A 0 -26,-1.0 -24,-2.1 42,-0.2 2,-0.3 -1.000 42.4-152.8-168.3 167.3 52.2 34.6 152.1 31 30 O I E -ac 6 74A 4 42,-1.7 44,-1.8 -2,-0.3 2,-0.4 -0.959 16.7-156.6-141.3 153.5 48.4 34.8 151.6 32 31 O N E +ac 7 75A 1 -26,-2.0 -24,-3.4 -2,-0.3 44,-0.2 -1.000 22.8 152.1-139.0 136.9 45.8 32.2 151.9 33 32 O D > - 0 0 25 42,-1.9 3,-1.0 -2,-0.4 45,-0.1 -0.733 23.1-163.6-164.5 109.2 42.3 32.0 150.4 34 32AO P T 3 S+ 0 0 32 0, 0.0 44,-0.1 0, 0.0 42,-0.1 0.592 86.5 62.2 -72.7 -11.1 40.6 28.6 149.7 35 33 O F T 3 S+ 0 0 175 42,-0.1 2,-0.3 2,-0.0 41,-0.1 0.467 101.5 49.3 -96.6 -0.9 38.0 30.1 147.3 36 34 O I S < S- 0 0 21 -3,-1.0 -3,-0.2 4,-0.0 2,-0.1 -0.971 71.9-125.4-139.5 155.0 40.3 31.4 144.6 37 36 O S > - 0 0 55 -2,-0.3 4,-3.0 1,-0.1 5,-0.2 -0.417 33.3-108.3 -89.8 169.1 43.2 30.3 142.5 38 37 O V H > S+ 0 0 12 24,-0.2 4,-2.5 1,-0.2 5,-0.2 0.876 121.8 53.7 -63.5 -36.5 46.6 31.9 142.2 39 38 O D H > S+ 0 0 101 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.933 112.8 41.6 -62.6 -48.4 45.6 33.0 138.7 40 39 O Y H > S+ 0 0 126 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.919 113.0 54.0 -65.9 -45.7 42.4 34.7 139.9 41 40 O A H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.935 111.1 45.9 -55.1 -49.2 44.1 36.2 143.0 42 41 O A H X S+ 0 0 7 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.911 113.9 48.1 -60.9 -44.8 46.8 37.8 140.8 43 42 O Y H X S+ 0 0 148 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.891 114.3 46.7 -64.6 -39.3 44.2 39.1 138.3 44 43 O M H < S+ 0 0 30 -4,-3.0 -2,-0.2 2,-0.2 -1,-0.2 0.889 111.0 51.2 -71.4 -38.8 42.0 40.5 141.1 45 44 O F H < S+ 0 0 0 -4,-2.7 3,-0.5 -5,-0.3 9,-0.2 0.915 118.2 37.6 -64.6 -43.4 45.0 42.1 142.9 46 45 O K H < S+ 0 0 22 -4,-2.2 8,-2.9 1,-0.3 2,-0.8 0.941 127.4 35.4 -72.5 -50.7 46.2 43.9 139.8 47 46 O Y E < S+I 53 0B 122 -4,-2.6 2,-0.6 -5,-0.3 -1,-0.3 -0.656 83.3 177.4-106.7 73.4 42.7 44.7 138.4 48 47 O D E > -I 52 0B 5 4,-1.0 4,-1.9 -2,-0.8 -3,-0.1 -0.685 23.0-160.3 -83.0 114.7 40.9 45.3 141.7 49 48 O S T 4 S+ 0 0 120 -2,-0.6 -1,-0.2 1,-0.2 4,-0.1 0.716 94.2 39.4 -67.4 -18.3 37.3 46.4 141.1 50 49 O T T 4 S+ 0 0 48 2,-0.2 -1,-0.2 1,-0.0 -2,-0.0 0.861 127.9 26.1 -97.6 -44.6 37.3 47.8 144.7 51 50 O H T 4 S- 0 0 17 1,-0.3 -2,-0.2 -6,-0.0 -1,-0.0 0.400 106.9-120.9-102.5 3.5 40.7 49.5 145.0 52 51 O G E < -I 48 0B 34 -4,-1.9 -4,-1.0 2,-0.1 2,-0.3 -0.128 53.3 -26.4 86.0 175.6 41.4 50.2 141.4 53 52 O K E S-I 47 0B 150 -6,-0.2 -6,-0.2 1,-0.1 2,-0.2 -0.484 70.6-118.1 -67.0 123.3 44.2 49.1 139.0 54 53 O Y - 0 0 16 -8,-2.9 4,-0.1 -2,-0.3 -1,-0.1 -0.448 15.6-144.2 -65.7 129.5 47.4 48.4 141.1 55 54 O K S S+ 0 0 203 -2,-0.2 -1,-0.1 2,-0.1 -9,-0.0 0.931 75.8 70.5 -60.2 -49.8 50.2 50.7 140.0 56 55 O G S S- 0 0 12 1,-0.1 2,-0.4 -3,-0.0 11,-0.0 0.114 95.0 -88.6 -62.9 179.7 53.0 48.2 140.4 57 56 O E - 0 0 136 2,-0.0 11,-3.3 0, 0.0 2,-0.4 -0.790 45.3-175.5 -95.7 132.2 53.7 45.2 138.2 58 57 O V E +D 67 0A 30 -2,-0.4 2,-0.2 9,-0.2 9,-0.2 -0.989 16.4 137.5-136.7 135.6 52.1 41.9 139.1 59 58 O S E -D 66 0A 62 7,-2.3 7,-3.8 -2,-0.4 2,-0.3 -0.811 27.9-143.3-150.6-173.1 52.3 38.4 137.8 60 59 O H E -D 65 0A 61 5,-0.3 5,-0.2 -2,-0.2 -21,-0.0 -0.960 18.0-139.8-156.0 169.4 52.5 34.9 139.1 61 60 O D - 0 0 70 3,-1.7 4,-0.1 -2,-0.3 -22,-0.0 -0.085 62.1 -95.8-124.8 30.2 54.0 31.5 138.6 62 61 O G S S+ 0 0 52 2,-0.3 -24,-0.2 1,-0.2 -23,-0.1 0.391 123.7 46.1 71.8 -6.2 51.0 29.4 139.4 63 62 O S S S+ 0 0 69 1,-0.4 11,-1.7 -25,-0.1 2,-0.3 0.589 113.3 32.5-131.1 -42.8 52.4 29.0 142.9 64 63 O N E S- E 0 73A 31 9,-0.2 -3,-1.7 -34,-0.0 -1,-0.4 -0.783 72.5-123.7-118.0 163.3 53.5 32.4 144.1 65 64 O L E -DE 60 72A 0 7,-3.8 7,-3.2 -2,-0.3 2,-0.6 -0.875 23.8-149.8-104.1 138.1 52.2 35.9 143.4 66 65 O I E +DE 59 71A 42 -7,-3.8 -7,-2.3 -2,-0.4 2,-0.5 -0.904 18.4 176.6-118.1 106.4 54.9 38.2 142.0 67 66 O I E > S-DE 58 70A 2 3,-2.6 3,-1.2 -2,-0.6 -9,-0.2 -0.933 72.7 -27.9-112.3 121.7 54.5 41.9 142.9 68 67 O N T 3 S- 0 0 89 -11,-3.3 2,-1.1 -2,-0.5 -1,-0.2 0.882 124.4 -53.4 40.5 48.4 57.2 44.4 141.8 69 68 O G T 3 S+ 0 0 62 -12,-0.2 -1,-0.3 1,-0.2 -2,-0.0 -0.256 114.1 118.6 87.2 -49.8 59.7 41.6 141.9 70 69 O K E < - E 0 67A 75 -3,-1.2 -3,-2.6 -2,-1.1 2,-0.4 -0.253 59.4-139.4 -53.0 130.0 58.8 40.6 145.5 71 70 O K E - E 0 66A 115 -5,-0.2 2,-0.4 -3,-0.1 -5,-0.2 -0.792 17.9-170.9 -99.7 138.5 57.5 37.0 145.6 72 71 O V E - E 0 65A 0 -7,-3.2 -7,-3.8 -2,-0.4 -42,-0.2 -0.977 21.3-127.3-132.1 119.9 54.6 36.0 147.8 73 72 O A E -cE 30 64A 14 -44,-1.6 -42,-1.7 -2,-0.4 2,-0.4 -0.313 22.3-152.2 -64.1 144.3 53.4 32.4 148.4 74 73 O V E +c 31 0A 17 -11,-1.7 2,-0.3 -44,-0.2 -42,-0.2 -0.973 15.7 177.2-123.7 133.5 49.8 31.7 147.7 75 74 O F E -c 32 0A 54 -44,-1.8 -42,-1.9 -2,-0.4 8,-0.0 -0.813 24.1-153.4-129.0 170.2 47.8 28.9 149.4 76 75 O Q + 0 0 89 -2,-0.3 2,-0.4 -44,-0.2 -44,-0.1 -0.423 36.3 148.1-144.3 64.0 44.2 27.6 149.4 77 76 O E - 0 0 78 1,-0.1 -42,-0.1 3,-0.0 -2,-0.1 -0.871 35.3-160.8-104.8 131.9 43.5 26.0 152.7 78 77 O K S S+ 0 0 170 -2,-0.4 -1,-0.1 1,-0.2 3,-0.0 0.753 88.5 55.5 -79.3 -24.8 40.1 26.0 154.3 79 78 O D S > S- 0 0 53 1,-0.1 3,-2.7 29,-0.0 -1,-0.2 -0.911 72.2-157.7-113.7 104.6 41.6 25.2 157.7 80 79 O P G > S+ 0 0 0 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.658 87.7 76.7 -51.3 -19.1 44.4 27.7 158.7 81 80 O A G 3 S+ 0 0 35 1,-0.3 4,-0.0 30,-0.1 -3,-0.0 0.711 89.5 54.1 -68.2 -21.6 45.7 24.9 161.0 82 81 O T G < S+ 0 0 79 -3,-2.7 -1,-0.3 2,-0.1 27,-0.1 0.397 84.9 116.9 -93.8 2.7 47.2 23.1 158.0 83 82 O L S < S- 0 0 7 -3,-1.3 2,-0.8 -4,-0.2 3,-0.4 -0.367 73.4-121.5 -73.6 150.8 49.1 26.2 156.8 84 83 O P > + 0 0 26 0, 0.0 4,-2.5 0, 0.0 5,-0.2 -0.200 63.7 134.9 -83.7 42.6 53.0 26.3 156.7 85 84 O W T 4>S+ 0 0 0 -2,-0.8 5,-2.8 27,-0.2 4,-0.4 0.878 71.7 48.5 -60.5 -40.8 53.3 29.2 159.0 86 85 O G T >45S+ 0 0 45 26,-2.3 3,-0.7 -3,-0.4 -1,-0.2 0.908 111.7 49.1 -66.6 -42.3 56.1 27.6 161.1 87 86 O K T 345S+ 0 0 192 25,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.926 112.9 46.4 -63.5 -45.6 58.1 26.7 158.0 88 87 O L T 3<5S- 0 0 65 -4,-2.5 -1,-0.2 1,-0.1 -2,-0.2 0.527 112.1-122.1 -75.6 -4.7 57.8 30.2 156.5 89 88 O G T < 5 - 0 0 29 -3,-0.7 2,-0.3 -4,-0.4 -86,-0.2 0.878 38.0-168.6 65.9 39.3 58.7 31.6 159.9 90 89 O V < - 0 0 0 -5,-2.8 25,-1.9 1,-0.2 -1,-0.2 -0.448 17.0-176.6 -66.1 119.0 55.6 33.7 160.1 91 90 O D S S+ 0 0 35 -88,-1.5 25,-1.6 -2,-0.3 2,-0.4 0.920 73.8 19.4 -79.9 -47.9 55.7 36.3 162.9 92 91 O I E -bf 4 116A 1 -89,-2.5 -87,-1.8 23,-0.2 2,-0.6 -0.974 62.7-157.2-133.3 123.6 52.2 37.6 162.5 93 92 O A E -bf 5 117A 1 23,-3.3 25,-2.4 -2,-0.4 2,-0.7 -0.852 13.1-155.7 -95.0 121.3 49.2 36.0 160.8 94 93 O V E -bf 6 118A 0 -89,-3.8 -87,-3.5 -2,-0.6 2,-0.8 -0.889 7.6-160.5 -98.2 113.4 46.7 38.7 159.8 95 94 O D E +bf 7 119A 0 23,-2.1 25,-2.2 -2,-0.7 3,-0.3 -0.843 23.8 162.4-101.4 110.0 43.3 37.1 159.5 96 95 O S + 0 0 18 -89,-3.0 -83,-0.3 -2,-0.8 -86,-0.2 0.002 50.7 96.1-110.5 26.7 40.9 39.1 157.4 97 96 O T S S- 0 0 45 -90,-0.2 -1,-0.2 -89,-0.1 -89,-0.1 0.697 79.1-138.8 -88.2 -21.1 38.3 36.4 156.7 98 97 O G S S+ 0 0 29 -3,-0.3 3,-0.2 2,-0.1 -2,-0.1 0.725 85.5 92.0 68.1 19.7 36.0 37.3 159.5 99 98 O V S S+ 0 0 95 1,-0.1 3,-0.1 3,-0.0 -1,-0.1 0.515 81.9 45.3-118.7 -14.4 35.7 33.6 160.2 100 99 O F S S+ 0 0 29 1,-0.1 -1,-0.1 5,-0.1 -2,-0.1 -0.493 71.3 129.0-127.5 59.1 38.5 33.1 162.7 101 100 O K + 0 0 79 -3,-0.2 25,-0.5 -4,-0.1 24,-0.3 0.326 51.5 75.3-100.5 8.6 37.7 36.0 165.0 102 101 O E S > S- 0 0 39 21,-0.1 4,-3.3 23,-0.1 5,-0.4 -0.760 88.6-108.0-115.4 164.8 37.7 34.3 168.4 103 102 O L H > S+ 0 0 69 -2,-0.3 4,-1.2 1,-0.2 -1,-0.1 0.891 118.0 46.8 -58.0 -42.7 40.5 33.0 170.5 104 103 O D H 4 S+ 0 0 131 2,-0.2 4,-0.2 1,-0.2 -1,-0.2 0.861 119.3 39.8 -69.7 -35.0 39.7 29.3 169.9 105 104 O S H >4 S+ 0 0 23 1,-0.2 3,-1.8 2,-0.2 4,-0.3 0.935 115.9 47.8 -79.4 -48.4 39.3 29.8 166.1 106 105 O A H >X S+ 0 0 0 -4,-3.3 3,-1.6 1,-0.3 4,-0.8 0.755 95.1 78.7 -63.1 -23.3 42.2 32.2 165.6 107 106 O Q H 3X S+ 0 0 64 -4,-1.2 4,-2.6 -5,-0.4 -1,-0.3 0.772 77.1 75.1 -56.1 -25.9 44.3 29.8 167.7 108 107 O K H <> S+ 0 0 75 -3,-1.8 4,-1.4 1,-0.2 -1,-0.3 0.857 90.3 53.3 -56.7 -38.3 44.6 27.7 164.5 109 108 O H H <4>S+ 0 0 0 -3,-1.6 5,-2.1 -4,-0.3 4,-0.3 0.892 109.8 48.5 -65.2 -38.4 47.1 30.1 163.0 110 109 O I H ><5S+ 0 0 30 -4,-0.8 3,-2.0 -3,-0.2 -2,-0.2 0.926 107.8 54.6 -65.9 -43.9 49.2 29.8 166.1 111 110 O D H 3<5S+ 0 0 111 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.803 103.9 57.5 -57.9 -29.5 48.9 26.0 165.9 112 111 O A T 3<5S- 0 0 14 -4,-1.4 -26,-2.3 -5,-0.2 -25,-0.3 0.540 131.0 -91.2 -79.9 -8.4 50.2 26.3 162.3 113 112 O G T < 5S+ 0 0 31 -3,-2.0 2,-0.2 1,-0.4 -3,-0.2 0.395 79.1 137.5 116.5 -5.3 53.4 28.0 163.5 114 113 O A < - 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