==== 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 TRANSFERASE 04-AUG-06 2HY7 . COMPND 2 MOLECULE: GLUCURONOSYLTRANSFERASE GUMK; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS CAMPESTRIS; . AUTHOR M.BARRERAS . 373 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16376.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 2.4 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 . 1 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 . 36 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 90 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 1 0 1 0 4 2 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 4 3 1 0 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 . 2 0 0 1 0 0 0 0 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 1 0 0 1 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 13 A R 0 0 185 0, 0.0 32,-1.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 82.1 -2.2 94.0 5.2 2 14 A R - 0 0 180 30,-0.2 2,-0.2 2,-0.1 30,-0.2 -0.180 360.0 -30.6 48.4-166.8 -2.7 90.8 6.9 3 15 A P S S- 0 0 53 0, 0.0 2,-0.5 0, 0.0 110,-0.1 -0.540 75.8-135.1 -67.0 142.3 0.6 90.7 8.7 4 16 A C - 0 0 2 -2,-0.2 110,-3.2 28,-0.2 111,-2.0 -0.868 22.2-157.8 -98.1 129.3 3.2 92.6 6.7 5 17 A Y E -ab 34 115A 13 28,-3.0 30,-2.4 -2,-0.5 2,-0.4 -0.839 12.9-168.8-111.5 143.9 6.6 90.8 6.4 6 18 A L E -ab 35 116A 0 109,-2.0 111,-3.3 -2,-0.3 2,-0.5 -0.999 7.9-162.1-128.3 128.9 10.1 92.1 5.7 7 19 A V E -ab 36 117A 0 28,-2.9 30,-3.1 -2,-0.4 2,-0.5 -0.943 0.4-163.6-110.8 132.0 13.0 89.7 5.0 8 20 A L E +ab 37 118A 0 109,-2.9 111,-2.7 -2,-0.5 2,-0.3 -0.969 30.1 135.0-115.2 126.9 16.6 90.8 5.2 9 21 A S E -a 38 0A 1 28,-1.7 30,-2.8 -2,-0.5 112,-0.1 -0.977 63.6-117.5-162.7 160.3 19.2 88.5 3.6 10 22 A S S S+ 0 0 22 -2,-0.3 2,-0.1 28,-0.2 28,-0.1 0.572 96.7 83.9 -84.5 -14.1 22.3 88.4 1.4 11 23 A H S S- 0 0 72 26,-0.1 2,-0.4 40,-0.0 28,-0.3 -0.438 78.3-136.8 -69.3 158.1 20.2 86.4 -1.1 12 24 A D > - 0 0 0 26,-0.1 3,-1.5 -2,-0.1 25,-0.1 -0.978 14.0-130.5-112.7 141.4 17.9 88.3 -3.5 13 25 A F T 3 S+ 0 0 6 -2,-0.4 -1,-0.1 1,-0.3 24,-0.0 0.737 104.4 57.7 -61.2 -22.8 14.5 86.8 -3.9 14 26 A R T 3 S+ 0 0 25 2,-0.1 -1,-0.3 4,-0.0 4,-0.0 0.601 74.7 113.7 -84.5 -14.7 14.8 86.9 -7.7 15 27 A T S < S- 0 0 33 -3,-1.5 37,-0.1 1,-0.1 36,-0.0 -0.430 74.4-114.0 -64.2 124.9 17.9 84.7 -8.0 16 28 A P S S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.249 91.6 44.9 -59.7 150.0 17.0 81.4 -9.8 17 29 A R S S- 0 0 97 2,-0.0 5,-0.1 243,-0.0 -2,-0.1 0.941 90.4-125.3 73.7 85.8 17.3 78.2 -7.7 18 30 A R - 0 0 84 4,-0.1 2,-0.2 2,-0.1 -5,-0.1 -0.225 18.7-153.6 -61.4 141.8 15.7 79.0 -4.4 19 31 A A >> - 0 0 27 275,-0.0 4,-1.4 1,-0.0 3,-0.9 -0.491 45.6 -82.0-100.0-178.4 17.5 78.5 -1.0 20 32 A N H 3> S+ 0 0 12 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.882 129.2 58.2 -56.5 -40.5 15.6 77.9 2.2 21 33 A I H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.842 103.2 54.0 -60.6 -32.1 14.9 81.6 2.8 22 34 A H H <> S+ 0 0 2 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.904 107.0 50.1 -66.0 -44.5 13.1 81.8 -0.6 23 35 A F H X S+ 0 0 16 -4,-1.4 4,-1.3 2,-0.2 -2,-0.2 0.878 112.2 47.3 -63.3 -38.7 10.8 78.9 0.3 24 36 A I H X S+ 0 0 2 -4,-2.0 4,-2.2 2,-0.2 3,-0.3 0.929 110.3 53.3 -63.4 -45.3 9.9 80.6 3.6 25 37 A T H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.889 102.4 58.1 -61.3 -37.5 9.3 83.9 1.7 26 38 A D H X S+ 0 0 41 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.903 108.5 46.9 -55.5 -41.8 6.9 82.1 -0.7 27 39 A Q H X S+ 0 0 33 -4,-1.3 4,-0.7 -3,-0.3 3,-0.3 0.881 109.3 52.9 -67.7 -40.0 4.9 81.2 2.4 28 40 A L H >X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 3,-1.5 0.914 104.1 57.1 -58.9 -43.9 5.0 84.7 3.8 29 41 A A H 3< S+ 0 0 27 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.778 103.7 53.8 -62.7 -28.2 3.7 86.0 0.5 30 42 A L H 3< S+ 0 0 113 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.706 112.0 45.8 -72.3 -21.2 0.7 83.8 0.9 31 43 A R H << S- 0 0 46 -3,-1.5 2,-0.3 -4,-0.7 -2,-0.2 0.704 125.0 -40.5 -97.8 -26.0 0.0 85.3 4.3 32 44 A G S < S- 0 0 7 -4,-1.7 -1,-0.3 -30,-0.2 -30,-0.2 -0.979 87.9 -32.7 179.2 178.3 0.4 89.1 3.7 33 45 A T - 0 0 31 -32,-1.6 -28,-3.0 -2,-0.3 2,-0.4 -0.394 63.9-162.9 -54.6 128.0 2.4 91.8 2.0 34 46 A T E -ac 5 68A 0 33,-0.5 35,-2.5 -30,-0.2 2,-0.4 -0.977 13.1-170.4-130.9 127.5 5.9 90.6 1.8 35 47 A R E -ac 6 69A 23 -30,-2.4 -28,-2.9 -2,-0.4 2,-0.5 -0.910 6.4-162.2-115.4 145.3 9.2 92.5 1.2 36 48 A F E -ac 7 70A 0 33,-2.9 35,-2.2 -2,-0.4 2,-0.6 -0.943 6.6-168.6-133.3 109.1 12.6 91.1 0.5 37 49 A F E -ac 8 71A 0 -30,-3.1 -28,-1.7 -2,-0.5 2,-0.5 -0.882 13.5-145.4-106.8 115.1 15.5 93.5 1.0 38 50 A S E -ac 9 72A 0 33,-3.3 35,-1.8 -2,-0.6 -28,-0.2 -0.759 19.7-169.5 -96.4 125.2 18.9 92.2 -0.3 39 51 A L + 0 0 0 -30,-2.8 3,-0.1 -2,-0.5 84,-0.1 -0.454 54.2 42.8-107.1 167.9 22.1 93.1 1.5 40 52 A R S S+ 0 0 108 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.834 77.5 131.2 68.3 31.9 25.9 92.9 1.1 41 53 A Y + 0 0 0 32,-0.4 34,-1.7 -3,-0.2 2,-0.3 -0.968 23.7 143.4-119.3 133.8 25.8 94.1 -2.5 42 54 A S B > -i 75 0B 0 -2,-0.4 3,-0.9 32,-0.3 4,-0.4 -0.914 66.6 -87.9-153.2 176.9 28.0 96.9 -3.9 43 55 A R T > S+ 0 0 141 32,-1.6 3,-1.5 33,-0.4 4,-0.4 0.865 126.1 63.4 -60.6 -32.1 30.0 98.1 -6.8 44 56 A L T >> S+ 0 0 37 32,-1.1 3,-1.1 1,-0.3 4,-0.7 0.789 86.5 71.9 -60.3 -29.6 32.8 96.0 -5.2 45 57 A S H <>>S+ 0 0 2 -3,-0.9 4,-1.6 1,-0.2 5,-1.2 0.759 85.8 67.5 -56.1 -27.9 30.6 92.9 -5.8 46 58 A R H <45S+ 0 0 148 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.828 100.2 46.9 -61.7 -37.5 31.4 93.3 -9.6 47 59 A M H <45S+ 0 0 158 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.659 114.7 48.0 -79.1 -16.3 35.1 92.4 -8.9 48 60 A K H <5S- 0 0 109 -4,-0.7 -2,-0.2 -3,-0.4 -1,-0.2 0.659 110.4-114.0-100.3 -20.1 34.1 89.4 -6.8 49 61 A G T <5 - 0 0 41 -4,-1.6 2,-0.3 1,-0.1 -3,-0.2 0.949 36.3-165.1 85.1 58.6 31.5 87.8 -9.0 50 62 A D > < - 0 0 36 -5,-1.2 3,-1.8 1,-0.1 -1,-0.1 -0.562 24.1-132.2 -77.6 138.1 28.3 88.1 -7.1 51 63 A M T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.3 4,-0.0 0.645 104.8 64.0 -62.6 -16.0 25.3 85.9 -8.3 52 64 A R T > + 0 0 7 1,-0.2 3,-2.3 2,-0.1 -1,-0.3 0.419 68.0 104.1 -89.9 1.6 23.1 89.0 -8.2 53 65 A L G X S+ 0 0 43 -3,-1.8 3,-2.0 1,-0.3 4,-0.3 0.850 70.8 64.2 -54.6 -36.3 25.0 90.8 -10.9 54 66 A P G 3 S+ 0 0 116 0, 0.0 3,-0.3 0, 0.0 -1,-0.3 0.720 102.2 52.2 -56.7 -18.9 22.3 90.0 -13.5 55 67 A L G X S+ 0 0 31 -3,-2.3 3,-2.5 1,-0.2 4,-0.4 0.371 76.8 107.1 -96.0 2.3 20.0 92.2 -11.3 56 68 A D G X S+ 0 0 19 -3,-2.0 3,-1.7 1,-0.3 -1,-0.2 0.829 70.1 60.8 -54.5 -38.6 22.4 95.2 -11.3 57 69 A D G 3 S+ 0 0 166 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.527 106.3 50.0 -68.5 -4.1 20.3 97.4 -13.6 58 70 A T G X S+ 0 0 36 -3,-2.5 3,-1.1 3,-0.0 14,-0.3 0.424 82.3 138.5-108.3 -1.4 17.5 97.2 -11.0 59 71 A A T < + 0 0 13 -3,-1.7 14,-0.2 -4,-0.4 3,-0.1 -0.033 67.7 13.2 -49.1 141.3 19.6 98.2 -8.0 60 72 A N T 3 S+ 0 0 56 12,-3.2 2,-0.3 1,-0.2 -1,-0.2 0.742 109.2 93.5 63.9 26.7 18.1 100.6 -5.5 61 73 A T S < S- 0 0 72 -3,-1.1 11,-0.6 11,-0.2 2,-0.4 -0.974 79.0-105.1-139.6 160.6 14.6 100.3 -6.8 62 74 A V E -D 71 0A 62 -2,-0.3 2,-0.4 9,-0.1 9,-0.2 -0.674 34.4-176.5 -87.1 131.0 11.6 98.1 -5.9 63 75 A V E -D 70 0A 47 7,-2.6 7,-3.3 -2,-0.4 2,-0.5 -0.996 21.7-132.4-128.1 134.2 10.7 95.2 -8.3 64 76 A S E +D 69 0A 87 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.730 30.4 171.7 -85.0 128.2 7.7 92.9 -7.9 65 77 A H E > -D 68 0A 63 3,-2.9 3,-1.5 -2,-0.5 -2,-0.0 -0.926 66.3 -23.4-142.6 119.2 8.5 89.2 -8.3 66 78 A N T 3 S- 0 0 110 -2,-0.4 3,-0.1 1,-0.3 -37,-0.1 0.885 127.5 -48.2 49.3 44.9 6.1 86.3 -7.5 67 79 A G T 3 S+ 0 0 58 1,-0.2 -33,-0.5 -37,-0.0 2,-0.4 0.541 117.5 111.7 78.5 8.2 4.0 88.5 -5.2 68 80 A V E < -cD 34 65A 0 -3,-1.5 -3,-2.9 -35,-0.1 2,-0.6 -0.940 66.7-131.2-117.9 135.1 7.0 89.8 -3.3 69 81 A D E -cD 35 64A 43 -35,-2.5 -33,-2.9 -2,-0.4 2,-0.3 -0.774 34.0-163.7 -82.6 117.4 8.4 93.4 -3.3 70 82 A C E -cD 36 63A 0 -7,-3.3 -7,-2.6 -2,-0.6 2,-0.4 -0.829 15.8-177.2-110.5 142.8 12.2 93.1 -3.9 71 83 A Y E -cD 37 62A 18 -35,-2.2 -33,-3.3 -2,-0.3 2,-0.9 -0.945 12.4-161.5-141.7 118.7 15.0 95.6 -3.4 72 84 A L E -c 38 0A 0 -11,-0.6 -12,-3.2 -2,-0.4 2,-0.4 -0.859 19.5-151.2 -96.1 103.4 18.6 95.0 -4.2 73 85 A W - 0 0 17 -35,-1.8 2,-0.5 -2,-0.9 -32,-0.4 -0.641 12.3-168.4 -77.2 123.8 20.5 97.7 -2.2 74 86 A R + 0 0 48 -2,-0.4 -32,-0.3 -34,-0.1 2,-0.2 -0.962 8.7 175.1-118.8 118.3 23.7 98.7 -4.0 75 87 A T B -i 42 0B 28 -34,-1.7 -32,-1.6 -2,-0.5 -31,-0.2 -0.484 45.1-104.6-103.8-179.0 26.3 100.8 -2.1 76 88 A T S S- 0 0 102 1,-0.3 -32,-1.1 -34,-0.2 -33,-0.4 0.961 102.5 -2.2 -73.1 -50.8 29.7 101.8 -3.3 77 89 A V S S- 0 0 77 -34,-0.2 -1,-0.3 -35,-0.2 -36,-0.1 -0.882 70.8-146.8-128.4 162.8 31.5 99.3 -1.1 78 90 A H - 0 0 13 -2,-0.3 2,-0.1 -38,-0.1 17,-0.1 -0.943 26.8-103.4-125.7 153.5 30.1 96.8 1.5 79 91 A P + 0 0 4 0, 0.0 2,-0.3 0, 0.0 12,-0.1 -0.463 47.5 162.2 -76.2 150.1 31.7 95.6 4.7 80 92 A F - 0 0 68 -2,-0.1 2,-0.7 72,-0.1 15,-0.1 -0.965 46.9 -82.7-157.4 167.8 33.3 92.1 4.9 81 93 A N - 0 0 33 -2,-0.3 7,-0.0 70,-0.2 72,-0.0 -0.733 31.9-171.7 -80.3 112.7 35.6 89.9 6.8 82 94 A T - 0 0 28 -2,-0.7 -1,-0.2 2,-0.2 3,-0.1 0.650 30.2-136.7 -77.0 -17.3 39.2 90.8 5.5 83 95 A R + 0 0 163 1,-0.2 2,-0.5 68,-0.1 -2,-0.1 0.693 69.7 115.2 64.4 21.2 40.5 87.7 7.5 84 96 A R > - 0 0 140 1,-0.1 3,-1.4 0, 0.0 -1,-0.2 -0.982 58.9-153.0-119.6 117.0 43.4 89.9 8.7 85 97 A S G > S+ 0 0 97 -2,-0.5 3,-0.9 1,-0.3 -1,-0.1 0.761 95.4 57.9 -60.9 -28.3 43.4 90.6 12.5 86 98 A W G 3 S+ 0 0 184 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.721 101.5 57.3 -74.6 -19.9 45.3 93.9 12.0 87 99 A L G <> S+ 0 0 34 -3,-1.4 4,-2.5 1,-0.2 3,-0.5 0.349 75.7 103.6 -90.0 5.1 42.5 95.2 9.7 88 100 A R H <> S+ 0 0 109 -3,-0.9 4,-2.9 1,-0.2 -1,-0.2 0.812 76.3 52.3 -60.2 -39.2 39.7 94.7 12.4 89 101 A P H > S+ 0 0 89 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.834 111.4 49.1 -65.3 -32.0 39.4 98.4 13.4 90 102 A V H > S+ 0 0 77 -3,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.940 112.3 48.0 -67.5 -50.4 38.9 99.1 9.7 91 103 A E H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.942 111.2 49.9 -50.3 -55.4 36.3 96.3 9.4 92 104 A D H X S+ 0 0 24 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.860 111.4 49.3 -56.1 -39.5 34.4 97.5 12.5 93 105 A A H X S+ 0 0 45 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.910 111.2 49.6 -66.3 -43.8 34.4 101.1 11.1 94 106 A M H X S+ 0 0 55 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.886 112.7 46.9 -61.7 -42.7 33.0 99.8 7.8 95 107 A F H X S+ 0 0 6 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.917 112.0 49.6 -67.2 -44.1 30.3 97.8 9.5 96 108 A R H X S+ 0 0 133 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.917 112.4 48.9 -58.9 -43.1 29.3 100.7 11.7 97 109 A W H X S+ 0 0 180 -4,-2.3 4,-0.7 2,-0.2 -2,-0.2 0.914 110.8 50.2 -63.2 -46.0 29.1 102.9 8.7 98 110 A Y H >< S+ 0 0 10 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.943 113.2 45.1 -55.9 -50.7 27.0 100.4 6.7 99 111 A A H 3< S+ 0 0 17 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.790 110.7 55.7 -65.5 -29.5 24.5 100.1 9.6 100 112 A A H 3< S+ 0 0 70 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.549 105.1 53.6 -82.4 -9.8 24.4 103.9 10.1 101 113 A H << + 0 0 93 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.1 -0.327 67.5 161.7-123.8 53.9 23.5 104.6 6.4 102 114 A P - 0 0 25 0, 0.0 2,-0.1 0, 0.0 -3,-0.0 -0.409 43.2-110.2 -69.5 149.3 20.3 102.6 5.6 103 115 A P >> - 0 0 23 0, 0.0 4,-1.7 0, 0.0 3,-0.9 -0.434 25.2-110.9 -75.1 157.6 18.4 103.8 2.6 104 116 A K H 3> S+ 0 0 145 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.854 117.0 62.0 -51.2 -39.3 15.0 105.4 3.1 105 117 A Q H 3> S+ 0 0 54 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.879 103.6 48.2 -60.8 -38.0 13.4 102.3 1.4 106 118 A L H <> S+ 0 0 0 -3,-0.9 4,-2.8 2,-0.2 -1,-0.2 0.936 112.3 48.6 -65.2 -46.7 14.7 100.0 4.2 107 119 A L H X S+ 0 0 53 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.914 112.2 48.7 -58.4 -45.7 13.5 102.4 6.9 108 120 A D H X S+ 0 0 23 -4,-2.8 4,-2.2 2,-0.2 -1,-0.2 0.922 112.7 47.4 -61.0 -47.8 10.0 102.7 5.3 109 121 A W H X S+ 0 0 6 -4,-2.2 4,-1.1 -5,-0.2 -2,-0.2 0.904 110.6 52.0 -63.3 -40.8 9.7 98.9 5.0 110 122 A M H >< S+ 0 0 0 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.940 111.3 47.7 -57.5 -47.9 10.8 98.4 8.6 111 123 A R H 3< S+ 0 0 136 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.869 112.3 49.6 -59.9 -39.2 8.2 100.8 9.7 112 124 A E H 3< S+ 0 0 86 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.662 95.1 97.1 -74.9 -16.8 5.5 99.2 7.6 113 125 A S << - 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