==== 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 03-DEC-02 1NBO . COMPND 2 MOLECULE: GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: SPINACIA OLERACEA; . AUTHOR G.FALINI,S.FERMANI,A.RIPAMONTI,P.SABATINO,F.SPARLA,P.PUPILLO . 1010 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42376.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 731 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 11.6 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 106 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 112 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 220 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 4 0 0 0 3 5 0 2 4 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 7 8 0 4 0 2 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 5 5 5 0 0 0 6 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 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 0 O K 0 0 180 0, 0.0 2,-0.6 0, 0.0 27,-0.2 0.000 360.0 360.0 360.0 -28.2 34.1 118.2 96.2 2 1 O L E -a 28 0A 3 25,-2.2 27,-2.8 91,-0.0 2,-0.8 -0.837 360.0-130.0 -93.6 120.5 30.6 119.0 95.0 3 2 O K E -a 29 0A 80 -2,-0.6 91,-2.1 88,-0.2 90,-1.7 -0.626 33.8-168.7 -74.6 109.8 28.6 120.8 97.8 4 3 O V E -ab 30 94A 0 25,-3.1 27,-2.6 -2,-0.8 28,-1.3 -0.818 14.4-165.1-107.8 141.0 25.4 118.8 98.0 5 4 O A E -ab 32 95A 0 89,-2.9 91,-3.8 -2,-0.4 2,-0.5 -0.972 10.6-148.0-122.7 134.4 22.2 119.7 99.8 6 5 O I E -ab 33 96A 1 26,-2.5 28,-2.9 -2,-0.4 2,-0.7 -0.902 10.0-166.2-102.6 123.6 19.3 117.2 100.5 7 6 O N E S+ab 34 97A 2 89,-2.8 91,-2.3 -2,-0.5 28,-0.2 -0.881 71.4 23.8-113.7 101.5 15.8 118.8 100.6 8 7 O G - 0 0 7 26,-3.0 2,-1.1 -2,-0.7 5,-0.3 0.641 67.5-151.9 108.9 87.7 13.3 116.3 102.1 9 8 O F + 0 0 7 -3,-0.2 26,-0.1 4,-0.2 90,-0.1 -0.241 55.5 119.1 -84.5 48.2 14.9 113.7 104.3 10 9 O G S > S- 0 0 27 -2,-1.1 4,-3.1 88,-0.4 5,-0.4 0.162 85.5 -49.4 -91.2-149.1 12.3 111.1 103.7 11 10 O R H > S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.917 141.5 36.4 -53.7 -49.5 12.5 107.6 102.1 12 11 O I H > S+ 0 0 39 86,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.919 116.3 53.6 -72.2 -43.2 14.5 108.8 99.1 13 12 O G H > S+ 0 0 2 -5,-0.3 4,-2.0 85,-0.3 -2,-0.2 0.916 114.5 41.0 -57.3 -44.6 16.5 111.4 101.0 14 13 O R H X S+ 0 0 26 -4,-3.1 4,-2.2 2,-0.2 -1,-0.2 0.883 114.9 49.6 -74.4 -39.1 17.6 108.8 103.6 15 14 O N H X S+ 0 0 0 -4,-2.0 4,-2.9 -5,-0.4 5,-0.2 0.902 110.3 54.4 -64.5 -36.5 18.2 106.0 101.1 16 15 O F H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.955 107.6 48.2 -58.9 -51.8 20.2 108.6 99.1 17 16 O L H X S+ 0 0 2 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.898 114.9 45.6 -56.9 -43.5 22.4 109.4 102.1 18 17 O R H X S+ 0 0 20 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.870 111.7 50.4 -71.2 -35.8 23.1 105.8 102.8 19 18 O C H >< S+ 0 0 2 -4,-2.9 3,-0.8 2,-0.2 4,-0.4 0.975 113.6 46.7 -63.5 -51.2 23.7 104.9 99.1 20 18AO W H >< S+ 0 0 24 -4,-2.9 3,-2.0 1,-0.2 -2,-0.2 0.913 106.6 59.0 -52.8 -48.7 26.2 107.8 99.0 21 18BO H H 3< S+ 0 0 64 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.809 104.6 50.2 -53.6 -34.9 27.8 106.7 102.2 22 19 O G T << S+ 0 0 61 -4,-1.4 -1,-0.3 -3,-0.8 -2,-0.2 0.490 90.5 100.1 -85.1 -2.6 28.7 103.3 100.8 23 20 O R S < S- 0 0 72 -3,-2.0 2,-0.4 -4,-0.4 3,-0.3 -0.500 70.2-127.4 -82.6 153.3 30.3 104.6 97.7 24 21 O K S S- 0 0 194 1,-0.2 -2,-0.1 -2,-0.2 -1,-0.0 -0.841 81.6 -3.0-103.9 137.8 34.1 104.9 97.4 25 22 O D S S- 0 0 167 -2,-0.4 -1,-0.2 1,-0.2 -2,-0.0 0.886 84.4-167.5 51.7 46.4 35.9 108.1 96.4 26 23 O S - 0 0 35 -3,-0.3 -1,-0.2 1,-0.1 -6,-0.0 -0.373 25.8-146.4 -66.6 140.6 32.6 110.0 95.9 27 24 O P S S+ 0 0 38 0, 0.0 -25,-2.2 0, 0.0 2,-0.3 0.481 76.5 93.7 -82.0 -4.7 32.8 113.4 94.1 28 25 O L E -a 2 0A 7 -27,-0.2 2,-0.5 -8,-0.1 -25,-0.2 -0.730 54.9-168.7 -98.9 141.6 29.9 114.4 96.3 29 26 O D E -a 3 0A 47 -27,-2.8 -25,-3.1 -2,-0.3 2,-0.7 -0.913 11.8-155.2-127.8 100.7 30.0 116.2 99.6 30 27 O V E +a 4 0A 0 -2,-0.5 -25,-0.2 -27,-0.2 -27,-0.1 -0.669 28.1 156.8 -78.3 116.6 26.7 116.2 101.5 31 28 O V E + 0 0 22 -27,-2.6 44,-2.2 -2,-0.7 2,-0.4 0.659 53.0 38.0-116.0 -22.2 26.8 119.2 103.8 32 29 O V E -ac 5 75A 0 -28,-1.3 -26,-2.5 42,-0.2 2,-0.4 -0.981 50.2-167.2-137.0 149.5 23.2 120.2 104.5 33 30 O I E -ac 6 76A 0 42,-2.1 44,-2.5 -2,-0.4 2,-0.5 -0.998 7.7-170.4-132.9 125.7 19.9 118.5 105.1 34 31 O N E +ac 7 77A 7 -28,-2.9 -26,-3.0 -2,-0.4 2,-0.3 -0.979 22.3 142.4-121.9 120.3 16.6 120.3 105.1 35 32 O D - 0 0 48 42,-1.5 44,-0.2 -2,-0.5 -2,-0.0 -0.799 53.8-119.1-137.6 175.3 13.4 118.6 106.3 36 33 O T S S+ 0 0 112 -2,-0.3 44,-0.1 42,-0.1 42,-0.1 0.682 94.3 72.9 -92.6 -24.4 10.4 120.1 108.3 37 34 O G S S- 0 0 24 1,-0.2 -2,-0.2 2,-0.0 2,-0.1 0.149 91.4 -91.6 -70.3-159.9 10.9 117.7 111.2 38 36 O G > - 0 0 34 1,-0.0 4,-1.6 40,-0.0 -1,-0.2 -0.341 28.4 -96.3-110.6-168.6 13.8 118.1 113.6 39 37 O V H > S+ 0 0 21 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.758 118.4 58.0 -79.3 -29.4 17.4 117.0 114.2 40 38 O K H > S+ 0 0 149 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.874 110.1 44.0 -69.2 -37.0 16.4 114.2 116.6 41 39 O Q H > S+ 0 0 112 2,-0.2 4,-3.5 3,-0.2 5,-0.4 0.925 110.3 53.7 -73.7 -44.8 14.3 112.6 113.9 42 40 O A H X S+ 0 0 8 -4,-1.6 4,-1.2 1,-0.2 -2,-0.2 0.941 116.3 40.3 -54.4 -49.4 16.8 113.1 111.1 43 41 O S H X S+ 0 0 15 -4,-2.1 4,-1.9 2,-0.2 3,-0.2 0.955 118.4 45.9 -65.2 -51.4 19.3 111.3 113.3 44 42 O H H X S+ 0 0 106 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.934 115.7 44.1 -58.5 -51.3 17.0 108.6 114.7 45 43 O L H < S+ 0 0 69 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.695 110.6 55.5 -70.7 -19.4 15.4 107.7 111.3 46 44 O L H < S+ 0 0 0 -4,-1.2 -1,-0.2 -5,-0.4 -2,-0.2 0.870 114.2 41.2 -78.1 -37.0 18.7 107.7 109.5 47 45 O K H < S+ 0 0 39 -4,-1.9 8,-3.1 1,-0.2 2,-0.5 0.924 118.3 43.5 -75.4 -47.6 20.0 105.1 112.1 48 46 O Y < + 0 0 117 -4,-2.8 2,-0.4 6,-0.2 6,-0.2 -0.900 66.1 171.4-108.1 126.5 16.9 102.9 112.4 49 47 O D > - 0 0 12 -2,-0.5 4,-2.6 4,-0.2 -3,-0.0 -0.961 31.0-148.4-139.5 117.3 15.0 101.9 109.3 50 48 O S T 4 S+ 0 0 129 -2,-0.4 4,-0.1 1,-0.2 -1,-0.1 0.589 102.6 33.9 -58.3 -12.2 12.2 99.3 109.1 51 49 O I T 4 S+ 0 0 27 2,-0.2 -1,-0.2 187,-0.1 188,-0.0 0.761 127.1 31.4-112.3 -42.6 13.3 98.4 105.6 52 50 O L T 4 S- 0 0 35 1,-0.2 -2,-0.2 235,-0.0 2,-0.1 0.669 101.4-133.6 -91.7 -18.5 17.1 98.7 105.4 53 51 O G < - 0 0 32 -4,-2.6 2,-0.3 2,-0.1 -1,-0.2 -0.390 53.4 -19.4 93.2-176.7 17.7 97.8 109.0 54 52 O T S S- 0 0 88 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.524 75.6-112.9 -70.7 127.0 20.0 99.5 111.5 55 53 O F - 0 0 14 -8,-3.1 2,-2.2 -2,-0.3 4,-0.2 -0.431 21.6-133.1 -62.1 119.2 22.6 101.8 109.7 56 54 O D S S+ 0 0 156 -2,-0.3 2,-0.3 2,-0.1 -1,-0.1 -0.508 75.7 80.4 -77.7 76.6 26.0 100.3 110.2 57 55 O A S S- 0 0 12 -2,-2.2 2,-1.0 -10,-0.1 -2,-0.0 -0.939 91.5 -90.0-172.1 156.7 27.6 103.6 111.2 58 56 O D + 0 0 83 -2,-0.3 12,-3.0 2,-0.0 2,-0.5 -0.695 50.5 176.2 -81.6 105.0 27.9 105.9 114.2 59 57 O V E +D 69 0A 18 -2,-1.0 2,-0.3 10,-0.2 10,-0.2 -0.937 9.3 146.4-113.4 132.3 25.0 108.2 113.9 60 58 O K E -D 68 0A 108 8,-1.7 8,-2.3 -2,-0.5 2,-0.2 -0.973 48.2 -93.3-156.1 167.1 24.3 110.8 116.6 61 59 O T E -D 67 0A 44 -2,-0.3 2,-0.5 6,-0.2 6,-0.3 -0.606 29.0-154.3 -84.8 144.9 22.9 114.3 117.1 62 60 O A E >> -D 66 0A 32 4,-3.6 3,-1.1 -2,-0.2 4,-0.8 -0.857 57.8 -57.2-123.1 95.4 25.4 117.2 117.1 63 60AO G T 34 S- 0 0 61 -2,-0.5 -1,-0.1 1,-0.2 -24,-0.0 -0.474 92.3 -53.8 71.5-142.9 24.0 120.1 119.1 64 61 O D T 34 S+ 0 0 140 -2,-0.1 -1,-0.2 -3,-0.1 -25,-0.1 0.099 133.9 45.4-119.8 19.1 20.7 121.4 117.9 65 62 O S T <4 S+ 0 0 46 -3,-1.1 11,-3.0 1,-0.2 2,-0.3 0.297 106.6 38.6-145.6 9.3 21.6 122.0 114.3 66 63 O A E < -DE 62 75A 8 -4,-0.8 -4,-3.6 9,-0.3 2,-0.3 -0.995 50.3-148.8-159.5 163.6 23.5 119.0 113.0 67 64 O I E -DE 61 74A 0 7,-2.0 7,-3.1 -2,-0.3 2,-0.4 -0.910 17.8-144.9-129.4 157.2 24.0 115.3 112.9 68 65 O S E -DE 60 73A 15 -8,-2.3 -8,-1.7 -2,-0.3 2,-0.5 -0.992 6.2-163.6-130.7 138.4 27.2 113.3 112.4 69 66 O V E > S-DE 59 72A 11 3,-2.2 3,-1.8 -2,-0.4 -10,-0.2 -0.973 83.9 -23.8-120.0 110.6 27.7 110.1 110.6 70 67 O D T 3 S- 0 0 87 -12,-3.0 -1,-0.1 -2,-0.5 -11,-0.1 0.872 130.2 -48.1 54.0 38.8 31.0 108.4 111.5 71 68 O G T 3 S+ 0 0 58 -13,-0.4 2,-0.6 1,-0.2 -1,-0.3 -0.028 110.0 120.6 95.2 -33.6 32.4 111.8 112.5 72 69 O K E < - E 0 69A 77 -3,-1.8 -3,-2.2 -4,-0.0 -1,-0.2 -0.555 56.1-144.9 -71.8 115.4 31.3 113.7 109.5 73 70 O V E - E 0 68A 87 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.3 -0.568 13.1-164.4 -82.3 143.7 29.0 116.5 110.7 74 71 O I E - E 0 67A 0 -7,-3.1 -7,-2.0 -2,-0.2 -42,-0.2 -0.991 20.3-123.1-132.9 123.0 26.1 117.6 108.5 75 72 O K E -cE 32 66A 90 -44,-2.2 -42,-2.1 -2,-0.4 2,-0.5 -0.338 24.5-158.8 -63.8 142.2 24.1 120.8 109.0 76 73 O V E +c 33 0A 14 -11,-3.0 2,-0.2 -44,-0.2 -42,-0.2 -0.979 15.3 170.8-129.2 120.2 20.4 120.4 109.5 77 74 O V E -c 34 0A 27 -44,-2.5 -42,-1.5 -2,-0.5 2,-0.3 -0.753 23.3-143.5-120.3 170.4 17.9 123.2 108.9 78 75 O S + 0 0 67 -2,-0.2 2,-0.5 -44,-0.2 -42,-0.1 -0.671 34.6 145.4-141.4 85.2 14.1 123.3 108.8 79 76 O D - 0 0 56 -2,-0.3 6,-0.1 -44,-0.2 -2,-0.1 -0.949 29.5-165.5-128.1 115.2 12.5 125.6 106.2 80 77 O R S S+ 0 0 223 -2,-0.5 -1,-0.1 1,-0.1 -44,-0.1 0.727 82.4 65.4 -65.5 -25.7 9.2 124.7 104.5 81 78 O N S > S- 0 0 63 1,-0.1 3,-1.8 29,-0.0 4,-0.3 -0.907 74.1-153.6-104.0 113.6 9.7 127.4 101.9 82 79 O P G > S+ 0 0 2 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.721 90.2 68.9 -56.6 -25.2 12.8 126.6 99.7 83 80 O V G 3 S+ 0 0 44 1,-0.2 -3,-0.0 30,-0.1 28,-0.0 0.740 95.8 53.7 -69.6 -20.7 13.3 130.3 99.0 84 81 O N G < S+ 0 0 98 -3,-1.8 -1,-0.2 2,-0.1 -4,-0.1 0.472 83.9 118.6 -91.2 -2.9 14.3 131.0 102.6 85 82 O L S X S- 0 0 6 -3,-1.1 2,-0.9 -4,-0.3 3,-0.5 -0.339 71.2-126.0 -68.2 143.2 17.0 128.3 102.5 86 83 O P T 3> + 0 0 34 0, 0.0 4,-1.7 0, 0.0 5,-0.2 -0.171 67.8 127.0 -80.1 41.2 20.7 129.3 103.1 87 84 O W H 3>>S+ 0 0 0 -2,-0.9 5,-2.6 2,-0.2 4,-1.3 0.948 74.6 43.7 -66.4 -48.0 21.8 127.7 99.8 88 85 O G H X45S+ 0 0 32 26,-2.8 3,-0.9 -3,-0.5 27,-0.2 0.973 113.0 51.1 -60.0 -54.2 23.6 130.8 98.6 89 86 O D H 345S+ 0 0 157 25,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.807 116.0 41.8 -53.9 -34.1 25.2 131.6 102.0 90 87 O M H 3<5S- 0 0 49 -4,-1.7 -1,-0.3 2,-0.0 -2,-0.2 0.638 111.2-121.6 -88.7 -14.6 26.6 128.0 102.2 91 88 O G T <<5 - 0 0 26 -4,-1.3 2,-0.4 -3,-0.9 -3,-0.2 0.925 37.7-169.0 74.5 45.2 27.6 127.9 98.6 92 89 O I < - 0 0 0 -5,-2.6 25,-1.5 1,-0.2 26,-0.2 -0.544 13.2-172.6 -71.9 123.2 25.4 124.9 97.8 93 90 O D + 0 0 10 -90,-1.7 25,-1.4 -2,-0.4 2,-0.4 0.953 68.9 19.4 -80.2 -53.7 26.2 123.5 94.3 94 91 O L E -bf 4 118A 0 -91,-2.1 -89,-2.9 23,-0.2 2,-0.5 -0.976 61.7-156.4-128.0 131.9 23.5 120.9 93.9 95 92 O V E -bf 5 119A 0 23,-2.5 25,-3.0 -2,-0.4 2,-1.0 -0.911 11.8-147.1-105.6 124.9 20.2 120.4 95.7 96 93 O I E -bf 6 120A 2 -91,-3.8 -89,-2.8 -2,-0.5 2,-1.1 -0.800 18.1-155.0 -90.5 100.4 18.7 116.9 95.8 97 94 O E E +bf 7 121A 1 23,-1.8 25,-2.4 -2,-1.0 -89,-0.1 -0.665 35.0 147.1 -84.9 98.9 15.0 117.8 95.7 98 95 O G + 0 0 18 -91,-2.3 -88,-0.4 -2,-1.1 -85,-0.3 -0.121 36.7 99.5-124.5 38.8 13.1 114.8 97.3 99 96 O T S S- 0 0 47 -92,-0.1 -1,-0.1 -90,-0.1 -91,-0.1 0.669 78.5-134.4 -93.7 -21.1 10.1 116.3 99.0 100 97 O G S S+ 0 0 55 -3,-0.1 3,-0.2 2,-0.1 -92,-0.1 0.481 88.2 84.9 80.4 3.1 7.7 115.4 96.2 101 98 O V S S+ 0 0 93 1,-0.2 3,-0.1 6,-0.0 -3,-0.0 0.357 80.1 55.0-118.1 5.2 6.2 118.9 96.3 102 99 O F + 0 0 30 1,-0.1 -1,-0.2 5,-0.1 -2,-0.1 -0.441 61.9 128.4-134.9 59.9 8.5 120.9 94.1 103 100 O V + 0 0 41 -3,-0.2 23,-3.1 4,-0.1 2,-0.2 0.355 56.4 70.7 -98.6 3.3 8.5 119.0 90.9 104 101 O D S > S- 0 0 54 21,-0.2 4,-2.6 -3,-0.1 5,-0.4 -0.667 94.0-100.0-112.9 171.5 7.7 121.8 88.5 105 102 O R H > S+ 0 0 100 21,-0.5 4,-1.8 -2,-0.2 5,-0.1 0.875 117.8 47.7 -61.2 -42.0 9.9 124.8 87.4 106 103 O D H 4 S+ 0 0 127 2,-0.2 4,-0.4 1,-0.2 -1,-0.2 0.901 117.6 42.8 -67.5 -39.1 8.5 127.4 89.7 107 104 O G H >4 S+ 0 0 6 2,-0.2 3,-0.7 1,-0.2 4,-0.2 0.932 121.1 37.7 -72.4 -47.9 8.7 125.2 92.7 108 105 O A H >X S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 4,-0.6 0.766 107.3 68.0 -74.4 -25.4 12.1 123.7 92.1 109 106 O G H 3X S+ 0 0 11 -4,-1.8 4,-1.8 -5,-0.4 3,-0.5 0.712 82.6 76.7 -65.9 -18.8 13.3 127.0 90.8 110 107 O K H <> S+ 0 0 67 -3,-0.7 4,-1.2 -4,-0.4 -1,-0.3 0.776 86.2 58.7 -63.6 -27.3 12.9 128.3 94.4 111 108 O H H <4>S+ 0 0 0 -3,-1.4 5,-2.2 -4,-0.2 4,-0.3 0.871 105.0 51.5 -68.8 -34.6 16.1 126.6 95.4 112 109 O L H ><5S+ 0 0 50 -4,-0.6 3,-1.5 -3,-0.5 -2,-0.2 0.909 106.1 53.4 -66.2 -41.5 17.8 128.6 92.7 113 110 O Q H 3<5S+ 0 0 140 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.797 105.5 55.5 -62.6 -28.9 16.3 131.8 94.2 114 111 O A T 3<5S- 0 0 14 -4,-1.2 -26,-2.8 -5,-0.2 -25,-0.4 0.551 130.5 -93.6 -81.6 -8.6 17.8 130.7 97.5 115 112 O G T < 5S+ 0 0 30 -3,-1.5 -3,-0.2 1,-0.4 -2,-0.1 0.324 77.7 136.9 117.8 -11.3 21.3 130.5 96.0 116 113 O A < - 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