==== 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 27-NOV-03 1RM3 . COMPND 2 MOLECULE: GLYCERALDEHYDE 3-PHOSPHATE DEHYDROGENASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: SPINACIA OLERACEA; . AUTHOR F.SPARLA,S.FERMANI,G.FALINI,A.RIPAMONTI,P.SABATINO,P.PUPILLO . 1010 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42914.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 745 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 131 13.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 121 12.0 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 . 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 . 111 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 228 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.5 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 5 0 0 0 3 5 0 1 2 3 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 6 9 1 2 0 3 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 5 7 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 0 204 0, 0.0 2,-0.5 0, 0.0 27,-0.2 0.000 360.0 360.0 360.0 -37.9 36.9 25.0 10.4 2 1 O L E -a 28 0A 9 25,-2.8 27,-2.9 1,-0.0 2,-0.8 -0.744 360.0-127.8 -85.7 123.9 40.5 26.1 11.5 3 2 O K E -a 29 0A 80 -2,-0.5 91,-2.0 88,-0.2 90,-1.9 -0.627 34.0-169.8 -75.7 110.7 42.4 27.8 8.6 4 3 O V E -ab 30 94A 0 25,-3.1 27,-2.3 -2,-0.8 28,-1.2 -0.828 14.2-168.1-109.1 139.0 45.7 25.9 8.4 5 4 O A E -ab 32 95A 0 89,-2.4 91,-3.1 -2,-0.4 2,-0.5 -0.957 14.4-143.2-120.6 140.3 48.8 26.8 6.4 6 5 O I E -ab 33 96A 0 26,-2.3 28,-3.1 -2,-0.4 2,-0.7 -0.916 10.3-162.3-104.9 124.3 51.7 24.3 5.9 7 6 O N E S+ab 34 97A 2 89,-3.0 91,-2.5 -2,-0.5 28,-0.2 -0.886 71.8 20.0-110.2 104.2 55.1 25.9 5.9 8 7 O G - 0 0 5 26,-3.2 2,-1.2 -2,-0.7 5,-0.3 0.658 68.0-147.5 103.4 94.5 57.7 23.6 4.3 9 8 O F + 0 0 5 25,-0.2 -1,-0.1 4,-0.1 26,-0.1 -0.340 55.7 122.4 -89.3 54.5 56.2 20.9 2.1 10 9 O G S > S- 0 0 26 -2,-1.2 4,-3.1 88,-0.4 5,-0.3 0.131 83.5 -53.5 -94.1-149.7 58.8 18.3 2.9 11 10 O R H > S+ 0 0 68 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.945 141.6 36.1 -57.3 -49.1 58.6 14.8 4.3 12 11 O I H > S+ 0 0 38 86,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.938 116.6 53.5 -71.1 -43.9 56.6 15.9 7.3 13 12 O G H > S+ 0 0 3 85,-0.4 4,-1.8 -5,-0.3 -2,-0.2 0.897 115.8 39.6 -56.2 -43.1 54.7 18.6 5.4 14 13 O R H X S+ 0 0 30 -4,-3.1 4,-2.1 2,-0.2 -1,-0.2 0.837 115.1 50.2 -77.8 -35.4 53.5 16.0 2.8 15 14 O N H X S+ 0 0 0 -4,-2.1 4,-3.2 -5,-0.3 5,-0.2 0.912 110.0 54.6 -67.3 -39.5 52.9 13.2 5.3 16 15 O F H X S+ 0 0 0 -4,-3.2 4,-3.1 2,-0.2 5,-0.2 0.947 108.0 46.9 -57.2 -51.5 50.9 15.7 7.3 17 16 O L H X S+ 0 0 2 -4,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.927 115.2 46.3 -58.2 -46.5 48.7 16.6 4.3 18 17 O R H X S+ 0 0 21 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.899 112.9 49.7 -64.3 -39.4 48.1 12.9 3.5 19 18 O C H >< S+ 0 0 1 -4,-3.2 3,-0.7 1,-0.2 4,-0.4 0.958 113.5 46.2 -61.8 -50.1 47.4 12.1 7.2 20 18AO W H >< S+ 0 0 26 -4,-3.1 3,-1.8 1,-0.2 -2,-0.2 0.918 106.9 59.6 -56.1 -46.7 44.9 14.9 7.4 21 18BO H H 3< S+ 0 0 64 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.782 104.4 50.1 -55.3 -31.7 43.3 13.9 4.1 22 19 O G T << S+ 0 0 61 -4,-1.2 -1,-0.3 -3,-0.7 2,-0.2 0.497 88.6 101.9 -88.8 -3.1 42.5 10.4 5.5 23 20 O R S < S- 0 0 69 -3,-1.8 3,-0.4 -4,-0.4 2,-0.3 -0.578 71.0-126.1 -83.4 143.2 40.8 11.7 8.7 24 21 O K S S- 0 0 193 1,-0.2 -2,-0.1 -2,-0.2 -1,-0.0 -0.696 82.8 -4.5 -89.5 139.7 37.0 11.8 9.0 25 22 O D S S- 0 0 168 -2,-0.3 -1,-0.2 1,-0.2 -2,-0.0 0.909 83.9-166.5 44.0 61.0 35.3 15.1 9.9 26 23 O S - 0 0 33 -3,-0.4 -1,-0.2 1,-0.1 -6,-0.0 -0.537 25.1-147.4 -78.8 138.7 38.5 17.0 10.5 27 24 O P S S+ 0 0 36 0, 0.0 -25,-2.8 0, 0.0 2,-0.3 0.477 76.8 91.1 -81.8 -0.1 38.2 20.4 12.3 28 25 O L E -a 2 0A 7 -27,-0.2 2,-0.5 -8,-0.1 -25,-0.2 -0.749 56.5-166.5-101.0 144.0 41.2 21.5 10.2 29 26 O D E -a 3 0A 45 -27,-2.9 -25,-3.1 -2,-0.3 2,-0.8 -0.891 9.5-156.1-130.3 100.0 41.1 23.2 6.8 30 27 O V E +a 4 0A 0 -2,-0.5 -25,-0.2 -27,-0.2 3,-0.1 -0.673 26.8 159.7 -77.5 111.9 44.4 23.3 5.0 31 28 O V E + 0 0 19 -27,-2.3 44,-2.6 -2,-0.8 2,-0.3 0.636 54.6 28.3-109.7 -20.1 44.1 26.2 2.7 32 29 O V E -ac 5 75A 0 -28,-1.2 -26,-2.3 42,-0.2 2,-0.4 -0.998 53.0-160.8-148.0 150.2 47.6 27.2 1.8 33 30 O I E -ac 6 76A 0 42,-2.6 44,-2.6 -2,-0.3 2,-0.5 -0.997 6.1-162.7-130.3 130.9 51.1 25.7 1.4 34 31 O N E +ac 7 77A 7 -28,-3.1 -26,-3.2 -2,-0.4 2,-0.3 -0.961 24.8 151.1-113.8 131.0 54.4 27.6 1.4 35 32 O D - 0 0 38 42,-1.8 45,-0.1 -2,-0.5 7,-0.1 -0.969 52.1-125.5-159.9 143.4 57.4 25.8 0.0 36 33 O A S S+ 0 0 39 -2,-0.3 -1,-0.1 42,-0.1 44,-0.1 0.941 94.8 73.6 -51.4 -51.6 60.7 26.7 -1.7 37 34 O G S S- 0 0 15 1,-0.1 -2,-0.2 -3,-0.1 -28,-0.1 -0.050 90.9-101.6 -59.6 166.7 59.9 24.3 -4.5 38 36 O G > - 0 0 39 1,-0.1 4,-1.5 40,-0.0 -1,-0.1 0.033 31.2 -94.5 -81.9-169.4 57.3 25.2 -7.1 39 37 O V H > S+ 0 0 22 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.830 121.9 55.4 -75.9 -34.1 53.6 24.2 -7.7 40 38 O K H > S+ 0 0 172 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.922 110.1 46.2 -65.3 -42.5 54.6 21.4 -10.1 41 39 O Q H > S+ 0 0 107 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.884 110.1 53.9 -66.3 -39.0 56.9 19.9 -7.5 42 40 O A H X S+ 0 0 3 -4,-1.5 4,-1.2 2,-0.2 -2,-0.2 0.944 113.8 41.5 -61.6 -46.6 54.2 20.2 -4.8 43 41 O S H X S+ 0 0 12 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.953 119.2 45.0 -64.9 -49.3 51.7 18.4 -7.0 44 42 O H H X S+ 0 0 107 -4,-2.8 4,-3.0 1,-0.2 -2,-0.2 0.934 114.9 44.4 -61.4 -52.1 54.1 15.7 -8.2 45 43 O L H < S+ 0 0 70 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.712 113.1 52.4 -69.7 -20.6 55.8 14.9 -4.9 46 44 O L H < S+ 0 0 0 -4,-1.2 -1,-0.2 -5,-0.3 9,-0.2 0.856 115.2 42.5 -78.8 -37.5 52.5 14.8 -3.1 47 45 O K H < S+ 0 0 44 -4,-1.9 8,-2.8 1,-0.2 2,-0.5 0.925 118.1 42.7 -73.7 -47.4 51.2 12.4 -5.7 48 46 O Y < + 0 0 120 -4,-3.0 2,-0.4 6,-0.2 -1,-0.2 -0.912 67.0 174.1-109.8 122.1 54.3 10.1 -6.0 49 47 O D > - 0 0 13 -2,-0.5 4,-2.1 4,-0.3 -3,-0.0 -0.979 28.7-150.8-132.7 120.7 56.1 9.0 -2.8 50 48 O S T 4 S+ 0 0 132 -2,-0.4 -1,-0.1 1,-0.2 4,-0.1 0.615 101.6 31.1 -62.7 -13.9 59.0 6.6 -2.7 51 49 O I T 4 S+ 0 0 27 2,-0.2 -1,-0.2 187,-0.1 3,-0.1 0.780 126.5 35.0-111.4 -46.8 57.9 5.6 0.8 52 50 O L T 4 S- 0 0 36 1,-0.2 -2,-0.2 235,-0.0 2,-0.1 0.642 102.3-132.1 -85.1 -15.9 54.1 6.0 1.1 53 51 O G < - 0 0 33 -4,-2.1 2,-0.3 2,-0.1 -4,-0.3 -0.335 52.7 -22.6 89.8-178.6 53.4 4.9 -2.5 54 52 O T S S- 0 0 88 -6,-0.2 -6,-0.2 1,-0.1 2,-0.1 -0.511 73.9-112.5 -71.2 127.1 51.2 6.7 -4.9 55 53 O F - 0 0 15 -8,-2.8 2,-1.7 -2,-0.3 4,-0.1 -0.389 21.6-134.8 -60.8 125.8 48.6 8.9 -3.2 56 54 O D S S+ 0 0 155 -2,-0.1 2,-0.3 2,-0.1 -1,-0.1 -0.598 74.7 77.8 -86.3 76.6 45.1 7.4 -3.8 57 55 O A S S- 0 0 10 -2,-1.7 2,-0.8 -10,-0.1 -2,-0.0 -0.924 92.2 -87.9-173.3 155.8 43.4 10.7 -4.8 58 56 O D + 0 0 87 -2,-0.3 12,-3.0 2,-0.0 2,-0.5 -0.675 51.0 178.1 -79.5 112.2 43.2 13.0 -7.8 59 57 O V E +D 69 0A 18 -2,-0.8 2,-0.3 10,-0.2 10,-0.2 -0.969 11.0 141.6-120.9 130.1 46.1 15.4 -7.5 60 58 O K E -D 68 0A 112 8,-1.7 8,-2.7 -2,-0.5 2,-0.2 -0.965 49.3 -93.6-156.3 167.5 46.9 18.1 -10.1 61 59 O T E -D 67 0A 62 -2,-0.3 2,-0.4 6,-0.2 6,-0.3 -0.552 26.8-151.8 -83.6 154.2 48.1 21.6 -10.4 62 60 O A E >> -D 66 0A 36 4,-3.6 3,-0.9 1,-0.2 4,-0.8 -0.826 62.2 -53.2-129.2 89.9 45.5 24.4 -10.7 63 60AO G T 34 S- 0 0 63 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 -0.422 91.9 -57.3 73.6-154.1 47.1 27.2 -12.7 64 61 O D T 34 S+ 0 0 145 1,-0.1 -1,-0.2 -3,-0.1 -25,-0.2 0.216 133.3 54.1-108.5 15.6 50.4 28.4 -11.4 65 62 O S T <4 S+ 0 0 51 -3,-0.9 11,-3.0 1,-0.1 2,-0.3 0.430 107.6 20.3-126.9 -2.8 49.2 29.3 -7.9 66 63 O A E < -DE 62 75A 6 -4,-0.8 -4,-3.6 9,-0.3 2,-0.3 -0.969 52.0-140.0-158.5 173.5 47.6 26.2 -6.5 67 64 O I E -DE 61 74A 0 7,-2.1 7,-3.2 -6,-0.3 2,-0.4 -0.871 19.5-138.6-132.3 164.9 47.1 22.4 -6.5 68 65 O S E -DE 60 73A 14 -8,-2.7 -8,-1.7 -2,-0.3 2,-0.5 -0.995 7.5-163.9-134.0 139.0 43.9 20.4 -6.0 69 66 O V E > S-DE 59 72A 8 3,-2.4 3,-2.1 -2,-0.4 -10,-0.2 -0.958 85.0 -25.3-121.3 108.3 43.4 17.2 -4.1 70 67 O D T 3 S- 0 0 87 -12,-3.0 -1,-0.1 -2,-0.5 -11,-0.1 0.902 130.1 -47.4 53.4 42.9 40.1 15.5 -5.0 71 68 O G T 3 S+ 0 0 62 -13,-0.4 2,-0.6 1,-0.2 -1,-0.3 0.132 110.1 123.9 88.5 -22.2 38.8 18.8 -6.2 72 69 O K E < - E 0 69A 71 -3,-2.1 -3,-2.4 1,-0.0 2,-0.4 -0.641 55.3-142.9 -77.3 117.8 39.9 20.7 -3.0 73 70 O V E - E 0 68A 83 -2,-0.6 2,-0.5 -5,-0.2 -5,-0.2 -0.662 15.1-167.9 -85.4 130.7 42.0 23.6 -4.1 74 71 O I E - E 0 67A 0 -7,-3.2 -7,-2.1 -2,-0.4 -42,-0.2 -0.977 21.4-125.6-119.8 125.2 45.0 24.5 -1.9 75 72 O K E -cE 32 66A 78 -44,-2.6 -42,-2.6 -2,-0.5 2,-0.4 -0.406 22.5-157.1 -68.2 144.7 46.9 27.8 -2.5 76 73 O V E +c 33 0A 15 -11,-3.0 2,-0.2 -44,-0.2 -42,-0.2 -0.977 15.9 170.8-129.6 119.8 50.6 27.5 -3.0 77 74 O V E -c 34 0A 27 -44,-2.6 -42,-1.8 -2,-0.4 2,-0.3 -0.738 20.6-145.0-118.9 170.4 53.1 30.3 -2.4 78 75 O S + 0 0 73 -2,-0.2 2,-0.4 -44,-0.2 -42,-0.1 -0.751 35.6 136.9-145.2 96.1 56.8 30.4 -2.3 79 76 O D - 0 0 59 -2,-0.3 -43,-0.1 1,-0.1 6,-0.1 -0.946 34.3-160.4-143.0 119.4 58.8 32.7 0.1 80 77 O R S S+ 0 0 200 -2,-0.4 -1,-0.1 1,-0.1 -44,-0.1 0.743 83.8 71.3 -65.7 -27.0 61.8 31.7 2.1 81 78 O N S > S- 0 0 65 1,-0.1 3,-1.8 3,-0.0 4,-0.2 -0.840 70.7-158.7 -98.7 106.7 61.3 34.6 4.5 82 79 O P G > S+ 0 0 1 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.738 85.7 68.9 -52.6 -32.4 58.2 33.9 6.7 83 80 O V G 3 S+ 0 0 45 1,-0.3 -2,-0.0 30,-0.1 28,-0.0 0.775 97.1 54.7 -62.3 -23.9 57.6 37.6 7.5 84 81 O N G < S+ 0 0 101 -3,-1.8 -1,-0.3 2,-0.1 27,-0.1 0.397 83.1 117.8 -89.2 1.1 56.6 38.2 3.9 85 82 O L S X S- 0 0 8 -3,-1.8 2,-1.1 -4,-0.2 3,-0.5 -0.417 71.6-124.6 -73.7 145.9 53.9 35.5 3.9 86 83 O P T 3> + 0 0 38 0, 0.0 4,-1.6 0, 0.0 6,-0.2 -0.168 69.1 125.8 -80.7 42.0 50.2 36.5 3.3 87 84 O W H 3>>S+ 0 0 0 -2,-1.1 5,-2.1 2,-0.2 4,-1.5 0.941 74.4 44.2 -67.9 -47.8 49.1 34.9 6.6 88 85 O G H X45S+ 0 0 36 26,-3.0 3,-0.6 -3,-0.5 27,-0.2 0.960 113.8 50.4 -60.5 -50.7 47.4 38.0 7.9 89 86 O D H 345S+ 0 0 156 25,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.801 116.0 42.7 -57.6 -32.2 45.7 38.7 4.5 90 87 O M H 3<5S- 0 0 56 -4,-1.6 -1,-0.3 2,-0.0 -2,-0.2 0.639 109.6-121.4 -89.9 -16.5 44.5 35.2 4.3 91 88 O G T <<5 - 0 0 25 -4,-1.5 -88,-0.2 -3,-0.6 -3,-0.2 0.757 39.0-172.9 81.9 25.1 43.3 34.9 7.9 92 89 O I < - 0 0 0 -5,-2.1 25,-1.4 -6,-0.2 -1,-0.2 -0.308 13.2-174.6 -56.5 125.5 45.5 31.9 8.7 93 90 O D + 0 0 26 -90,-1.9 25,-0.8 1,-0.3 2,-0.4 0.880 68.4 21.1 -87.7 -46.7 44.8 30.6 12.2 94 91 O L E -bf 4 118A 0 -91,-2.0 -89,-2.4 23,-0.2 2,-0.5 -0.991 61.8-156.5-132.6 133.5 47.5 28.0 12.6 95 92 O V E -bf 5 119A 0 23,-2.1 25,-3.2 -2,-0.4 2,-1.0 -0.928 11.7-147.0-109.4 126.0 50.8 27.5 10.8 96 93 O I E -bf 6 120A 1 -91,-3.1 -89,-3.0 -2,-0.5 2,-1.1 -0.819 18.8-154.1 -91.2 102.8 52.4 24.0 10.7 97 94 O E E +bf 7 121A 2 23,-2.5 25,-2.6 -2,-1.0 3,-0.1 -0.694 35.4 147.8 -86.8 98.0 56.1 24.8 10.7 98 95 O G + 0 0 17 -91,-2.5 -88,-0.4 -2,-1.1 -85,-0.4 -0.124 38.2 99.1-122.9 36.9 57.9 21.9 9.1 99 96 O T S S- 0 0 49 -92,-0.1 -1,-0.1 -90,-0.1 -91,-0.1 0.631 79.1-135.7 -92.9 -18.7 60.9 23.6 7.4 100 97 O G S S+ 0 0 54 -3,-0.1 3,-0.2 2,-0.1 -92,-0.1 0.477 88.2 83.5 76.1 1.7 63.2 22.6 10.2 101 98 O V S S+ 0 0 96 1,-0.2 2,-0.5 6,-0.0 3,-0.2 0.654 77.8 57.4-109.7 -19.5 64.7 26.1 10.1 102 99 O F + 0 0 30 1,-0.2 -1,-0.2 5,-0.1 -2,-0.1 -0.520 63.1 128.9-111.6 65.1 62.3 28.2 12.3 103 100 O V + 0 0 39 -2,-0.5 23,-3.1 -3,-0.2 2,-0.2 0.431 54.0 69.6 -99.3 -1.1 62.4 26.3 15.5 104 101 O D B > S-i 126 0B 49 21,-0.2 4,-2.8 -3,-0.2 5,-0.4 -0.642 93.7-100.4-109.9 172.4 63.1 29.1 18.0 105 102 O R H > S+ 0 0 93 21,-0.6 4,-2.0 -2,-0.2 5,-0.1 0.882 119.1 49.5 -60.2 -42.4 60.9 32.0 19.1 106 103 O D H 4 S+ 0 0 128 2,-0.2 4,-0.4 1,-0.1 -1,-0.2 0.879 118.3 39.9 -66.0 -37.8 62.4 34.6 16.8 107 104 O G H >4 S+ 0 0 5 2,-0.2 3,-1.3 1,-0.1 4,-0.3 0.960 120.8 39.9 -75.7 -54.0 62.2 32.4 13.8 108 105 O A H >< S+ 0 0 0 -4,-2.8 3,-1.8 1,-0.3 4,-0.5 0.840 107.9 66.2 -64.0 -31.9 58.8 30.8 14.3 109 106 O G T >X S+ 0 0 11 -4,-2.0 4,-2.0 -5,-0.4 3,-0.8 0.715 81.0 78.5 -62.1 -21.1 57.5 34.2 15.6 110 107 O K H <> S+ 0 0 68 -3,-1.3 4,-0.9 -4,-0.4 -1,-0.3 0.784 88.0 57.7 -59.7 -25.9 58.0 35.5 12.0 111 108 O H H <4>S+ 0 0 0 -3,-1.8 5,-2.5 -4,-0.3 4,-0.3 0.835 104.8 50.2 -72.2 -33.1 54.7 33.8 11.1 112 109 O L H X45S+ 0 0 51 -3,-0.8 3,-1.4 -4,-0.5 -2,-0.2 0.892 107.5 54.0 -70.0 -38.9 52.9 35.7 13.8 113 110 O Q H 3<5S+ 0 0 139 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.768 105.5 55.1 -63.8 -27.1 54.5 38.9 12.4 114 111 O A T 3<5S- 0 0 14 -4,-0.9 -26,-3.0 -5,-0.2 -25,-0.4 0.519 130.8 -92.5 -85.1 -6.9 53.0 37.9 9.1 115 112 O G T < 5S+ 0 0 29 -3,-1.4 -3,-0.2 1,-0.4 2,-0.2 0.350 79.1 137.2 114.8 -7.5 49.5 37.6 10.5 116 113 O A < - 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