==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-DEC-09 3L8G . COMPND 2 MOLECULE: D,D-HEPTOSE 1,7-BISPHOSPHATE PHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.NGUYEN,E.PEISACH,K.N.ALLEN . 183 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8896.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 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 0.5 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 . 14 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 2.7 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 0 2 0 0 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 2 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 4 A S 0 0 97 0, 0.0 122,-0.2 0, 0.0 121,-0.1 0.000 360.0 360.0 360.0 103.5 -2.6 23.0 -2.6 2 5 A V B -a 123 0A 67 120,-1.1 122,-3.0 119,-0.4 2,-0.2 -0.482 360.0-127.8 -87.0 144.0 -6.1 21.5 -3.2 3 6 A P - 0 0 39 0, 0.0 42,-2.5 0, 0.0 2,-0.3 -0.537 31.6-163.9 -80.2 156.6 -7.2 17.9 -2.9 4 7 A A E -b 45 0B 0 120,-0.5 125,-2.1 40,-0.2 2,-0.6 -0.925 26.3-135.7-138.8 159.4 -9.1 16.4 -5.8 5 8 A I E -bc 46 129B 0 40,-2.3 42,-2.3 -2,-0.3 2,-0.3 -0.976 25.2-152.8-109.7 108.7 -11.3 13.5 -6.9 6 9 A F E -bc 47 130B 0 123,-3.5 125,-2.0 -2,-0.6 2,-0.5 -0.693 18.3-153.7 -78.4 137.9 -10.0 12.2 -10.2 7 10 A L E -bc 48 131B 0 40,-3.1 42,-3.2 -2,-0.3 125,-0.2 -0.970 16.3-147.4-128.4 119.3 -12.9 10.7 -12.1 8 11 A D - 0 0 8 123,-2.9 42,-0.2 -2,-0.5 3,-0.1 -0.423 19.8-153.3 -64.1 152.2 -13.1 8.0 -14.7 9 12 A R >>> + 0 0 1 40,-0.2 4,-3.5 1,-0.2 3,-2.1 0.857 68.7 57.0 -98.1 -74.3 -16.0 8.7 -17.1 10 13 A D B 345S+g 14 0C 19 1,-0.3 123,-0.3 41,-0.2 146,-0.2 -0.447 122.4 12.3 -64.9 121.2 -17.5 5.7 -18.7 11 14 A G T 345S+ 0 0 0 3,-3.5 143,-0.3 -2,-0.3 -1,-0.3 0.284 132.7 51.6 96.5 -8.1 -18.6 3.2 -16.1 12 15 A T T <45S+ 0 0 0 -3,-2.1 161,-0.3 2,-0.4 -2,-0.2 0.634 126.2 11.6-128.8 -43.3 -18.2 5.7 -13.3 13 16 A I T <5S+ 0 0 0 -4,-3.5 16,-2.5 1,-0.3 2,-0.4 0.738 134.4 29.8-101.2 -42.8 -20.2 8.9 -14.3 14 17 A N B S- 0 0 81 1,-0.1 3,-1.5 46,-0.1 4,-0.4 -0.928 72.5-132.8-114.1 137.1 -24.1 10.7 -28.5 23 26 A I G > S+ 0 0 72 -2,-0.4 3,-1.3 1,-0.3 -1,-0.1 0.854 107.4 56.7 -52.7 -42.1 -26.2 12.7 -26.1 24 27 A D G 3 S+ 0 0 144 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.697 108.4 49.0 -65.6 -17.5 -29.2 10.2 -26.3 25 28 A N G < S+ 0 0 65 -3,-1.5 2,-0.7 2,-0.0 -1,-0.3 0.433 87.0 99.9-102.5 -1.0 -26.8 7.5 -25.3 26 29 A F < + 0 0 15 -3,-1.3 2,-0.5 -4,-0.4 -10,-0.1 -0.803 48.3 176.8 -92.6 112.4 -25.4 9.3 -22.3 27 30 A E - 0 0 108 -2,-0.7 -12,-2.4 -12,-0.3 3,-0.1 -0.935 25.0-135.6-122.4 105.7 -27.0 8.1 -19.1 28 31 A F B -H 14 0C 42 -2,-0.5 -14,-0.2 -14,-0.2 2,-0.2 -0.345 29.2-113.1 -59.1 138.2 -25.8 9.5 -15.7 29 32 A I > - 0 0 15 -16,-2.5 3,-1.9 1,-0.1 4,-0.5 -0.501 47.8 -83.4 -70.8 141.7 -25.4 6.7 -13.2 30 33 A D T 3 S- 0 0 147 1,-0.3 144,-0.3 -2,-0.2 -1,-0.1 -0.185 106.7 -1.9 -53.7 132.3 -27.9 7.1 -10.3 31 34 A G T 3> S+ 0 0 37 1,-0.1 4,-2.2 -3,-0.1 -1,-0.3 0.383 95.2 112.9 79.8 -4.2 -26.9 9.5 -7.6 32 35 A V H <> S+ 0 0 0 -3,-1.9 4,-3.2 2,-0.2 5,-0.2 0.905 75.2 52.3 -72.8 -38.4 -23.5 10.4 -9.0 33 36 A I H > S+ 0 0 20 -4,-0.5 4,-2.7 2,-0.2 5,-0.2 0.969 112.9 44.7 -60.9 -51.0 -24.5 14.0 -9.8 34 37 A D H > S+ 0 0 75 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.917 114.8 50.2 -52.9 -45.1 -25.7 14.5 -6.2 35 38 A A H X S+ 0 0 6 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.910 110.4 49.2 -65.1 -37.8 -22.5 12.7 -5.0 36 39 A X H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.920 109.3 51.3 -67.9 -39.8 -20.3 15.0 -7.1 37 40 A R H X S+ 0 0 90 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.891 112.8 46.9 -63.1 -38.3 -22.1 18.1 -5.8 38 41 A E H X S+ 0 0 57 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.948 107.6 54.7 -65.7 -49.7 -21.5 16.9 -2.2 39 42 A L H <>S+ 0 0 0 -4,-2.8 5,-1.8 1,-0.3 -2,-0.2 0.916 109.8 49.7 -47.0 -47.9 -17.8 16.0 -2.9 40 43 A K H ><5S+ 0 0 54 -4,-2.1 3,-2.1 1,-0.2 -1,-0.3 0.888 107.0 52.7 -55.9 -49.0 -17.4 19.6 -4.1 41 44 A K H 3<5S+ 0 0 170 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.854 102.5 59.4 -61.9 -32.9 -19.1 21.0 -1.0 42 45 A X T 3<5S- 0 0 60 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.355 128.3-103.7 -74.7 4.7 -16.6 19.0 1.1 43 46 A G T < 5S+ 0 0 48 -3,-2.1 2,-0.4 1,-0.3 -3,-0.2 0.688 72.4 142.2 83.6 22.2 -14.0 21.0 -0.8 44 47 A F < - 0 0 22 -5,-1.8 -1,-0.3 -42,-0.1 -40,-0.2 -0.765 47.9-132.6 -90.1 138.2 -12.6 18.6 -3.4 45 48 A A E -b 4 0B 12 -42,-2.5 -40,-2.3 -2,-0.4 2,-0.5 -0.637 25.8-136.3 -76.8 149.7 -11.8 19.8 -6.8 46 49 A L E -b 5 0B 0 36,-0.3 38,-2.3 -2,-0.2 39,-1.3 -0.964 23.9-179.9-119.0 128.8 -13.3 17.4 -9.4 47 50 A V E -bd 6 85B 0 -42,-2.3 -40,-3.1 -2,-0.5 2,-0.4 -0.981 17.4-147.5-134.2 116.0 -11.3 16.3 -12.4 48 51 A V E -bd 7 86B 1 37,-2.3 39,-3.2 -2,-0.4 2,-0.3 -0.710 15.1-177.7 -82.0 131.5 -12.5 13.9 -15.2 49 52 A V E + d 0 87B 0 -42,-3.2 2,-0.4 -2,-0.4 -40,-0.2 -0.841 15.1 169.6-133.1 99.1 -9.8 11.7 -16.7 50 53 A T E - d 0 88B 1 37,-2.1 39,-1.8 -2,-0.3 2,-0.3 -0.912 33.9-136.3-125.3 127.5 -11.2 9.5 -19.5 51 54 A N E - d 0 89B 30 -2,-0.4 -41,-0.2 37,-0.2 3,-0.1 -0.641 21.3-179.4 -69.7 132.8 -9.7 7.2 -22.2 52 55 A Q > + 0 0 6 37,-3.3 3,-1.4 -2,-0.3 4,-0.5 -0.549 20.2 152.2-132.8 66.6 -11.5 7.9 -25.5 53 56 A S T >> + 0 0 23 1,-0.3 4,-1.7 2,-0.2 3,-0.6 0.712 60.1 84.5 -70.1 -19.5 -9.8 5.4 -27.9 54 57 A G H 3>>S+ 0 0 1 1,-0.2 5,-1.4 2,-0.2 6,-1.0 0.818 85.3 57.6 -49.6 -32.7 -13.1 5.4 -29.8 55 58 A I H <45S+ 0 0 3 -3,-1.4 3,-0.3 1,-0.2 -1,-0.2 0.897 108.6 42.3 -67.8 -42.3 -11.7 8.5 -31.5 56 59 A A H <45S+ 0 0 0 -3,-0.6 40,-1.9 34,-0.5 41,-1.5 0.685 110.9 59.3 -75.6 -16.9 -8.6 6.8 -32.8 57 60 A R H <5S- 0 0 115 -4,-1.7 -1,-0.2 38,-0.2 -2,-0.2 0.719 111.7-120.1 -82.8 -20.5 -10.7 3.8 -33.7 58 61 A G T <5S+ 0 0 45 -4,-0.9 -3,-0.2 2,-0.3 -4,-0.1 0.382 79.6 122.9 93.4 -0.6 -12.9 5.8 -36.0 59 62 A K S > - 0 0 66 -2,-0.3 4,-2.6 1,-0.1 3,-1.1 -0.675 25.4-120.6-104.3 153.8 -14.8 12.2 -33.9 62 65 A E H 3> S+ 0 0 57 1,-0.3 4,-2.1 -2,-0.3 -1,-0.1 0.727 118.9 54.9 -54.6 -21.2 -12.8 14.3 -31.5 63 66 A A H 3> S+ 0 0 50 2,-0.2 4,-2.0 3,-0.2 -1,-0.3 0.737 103.6 50.1 -90.2 -27.6 -15.4 16.9 -32.3 64 67 A Q H <> S+ 0 0 61 -3,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.891 112.1 50.4 -73.2 -40.6 -18.4 14.7 -31.4 65 68 A F H X S+ 0 0 5 -4,-2.6 4,-3.1 2,-0.2 5,-0.2 0.955 109.5 50.0 -56.4 -52.4 -16.5 14.0 -28.2 66 69 A E H X S+ 0 0 88 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.923 110.7 50.8 -49.5 -47.0 -16.1 17.8 -27.7 67 70 A T H X S+ 0 0 83 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.902 113.2 44.2 -58.9 -44.9 -19.9 18.2 -28.4 68 71 A L H X S+ 0 0 3 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.916 112.7 51.7 -65.9 -45.5 -20.8 15.5 -25.8 69 72 A T H X S+ 0 0 18 -4,-3.1 4,-2.9 2,-0.2 -2,-0.2 0.866 108.4 50.7 -62.6 -39.3 -18.3 16.8 -23.2 70 73 A E H X S+ 0 0 113 -4,-2.4 4,-2.6 -5,-0.2 5,-0.2 0.944 112.1 47.6 -63.2 -48.0 -19.7 20.4 -23.5 71 74 A W H X S+ 0 0 78 -4,-1.8 4,-2.6 -5,-0.2 -2,-0.2 0.921 113.1 48.8 -54.5 -48.3 -23.2 19.1 -23.0 72 75 A X H X S+ 0 0 1 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.939 109.9 51.5 -59.6 -47.2 -22.0 17.1 -20.0 73 76 A D H X S+ 0 0 55 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.952 113.2 44.4 -55.2 -51.9 -20.2 20.1 -18.5 74 77 A W H X S+ 0 0 183 -4,-2.6 4,-3.1 2,-0.2 -1,-0.2 0.878 109.7 54.8 -59.0 -43.8 -23.4 22.2 -18.8 75 78 A S H < S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.917 114.5 42.1 -59.2 -42.7 -25.7 19.5 -17.5 76 79 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.3 -5,-0.2 3,-2.0 0.931 112.9 51.4 -66.8 -49.1 -23.4 19.3 -14.4 77 80 A A H ><5S+ 0 0 31 -4,-3.0 3,-2.1 1,-0.3 -2,-0.2 0.910 106.1 56.1 -57.6 -40.6 -23.0 23.1 -14.1 78 81 A D T 3<5S+ 0 0 134 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.585 107.4 50.4 -68.2 -9.6 -26.8 23.5 -14.2 79 82 A R T < 5S- 0 0 103 -3,-2.0 -1,-0.3 2,-0.2 -2,-0.2 0.064 126.5 -99.8-112.8 17.5 -26.9 21.1 -11.2 80 83 A D T < 5S+ 0 0 125 -3,-2.1 2,-0.5 1,-0.2 -3,-0.2 0.801 86.6 125.6 66.3 31.2 -24.3 23.0 -9.2 81 84 A V < - 0 0 0 -5,-2.3 2,-0.7 -8,-0.1 -2,-0.2 -0.960 38.4-173.1-116.4 109.8 -21.5 20.7 -10.1 82 85 A D - 0 0 102 -2,-0.5 -36,-0.3 -3,-0.1 2,-0.2 -0.889 17.1-141.0-109.1 106.1 -18.7 22.7 -11.6 83 86 A L - 0 0 15 -2,-0.7 -36,-0.2 -10,-0.2 3,-0.1 -0.455 5.0-156.1 -71.4 134.4 -15.9 20.5 -13.0 84 87 A D S S+ 0 0 60 -38,-2.3 2,-0.3 1,-0.3 -37,-0.2 0.721 75.1 1.4 -83.0 -22.2 -12.4 21.9 -12.3 85 88 A G E -d 47 0B 11 -39,-1.3 -37,-2.3 2,-0.0 2,-0.4 -0.963 52.4-159.1-162.3 147.1 -10.9 20.0 -15.2 86 89 A I E +d 48 0B 51 -2,-0.3 2,-0.4 -39,-0.2 -37,-0.2 -0.948 20.3 178.8-129.5 111.4 -11.8 17.6 -18.0 87 90 A Y E +d 49 0B 39 -39,-3.2 -37,-2.1 -2,-0.4 2,-0.3 -0.890 3.5 175.3-113.2 139.8 -8.9 15.6 -19.5 88 91 A Y E -d 50 0B 63 -2,-0.4 -37,-0.2 -39,-0.2 19,-0.0 -0.961 24.9-143.5-140.7 163.8 -9.2 13.0 -22.2 89 92 A C E +d 51 0B 0 -39,-1.8 -37,-3.3 -2,-0.3 -34,-0.2 -0.963 13.2 177.8-130.3 114.1 -7.1 10.7 -24.4 90 93 A P + 0 0 9 0, 0.0 -34,-0.5 0, 0.0 2,-0.1 0.389 49.7 109.8 -91.4 2.8 -8.1 10.2 -28.0 91 94 A H + 0 0 28 -36,-0.1 10,-0.2 -35,-0.1 -39,-0.1 -0.367 35.1 169.4 -93.5 157.8 -5.2 8.0 -28.9 92 95 A H B > -i 101 0D 49 8,-1.7 3,-2.7 -2,-0.1 10,-0.8 -0.859 35.2-133.6-159.9 131.5 -4.6 4.3 -29.7 93 96 A P T 3 S+ 0 0 60 0, 0.0 10,-0.2 0, 0.0 8,-0.1 0.775 113.0 42.0 -53.0 -30.0 -1.3 2.8 -31.1 94 97 A Q T 3 S+ 0 0 148 8,-0.1 7,-0.1 -3,-0.1 9,-0.0 0.104 85.9 153.0-103.9 18.5 -3.4 0.9 -33.6 95 98 A G < - 0 0 2 -3,-2.7 -38,-0.2 5,-0.2 6,-0.1 -0.147 42.6-150.0 -54.0 142.0 -5.8 3.8 -34.5 96 99 A S S S+ 0 0 87 -40,-1.9 2,-0.7 1,-0.1 -39,-0.2 0.553 86.1 76.0 -84.9 -11.7 -7.3 3.8 -37.9 97 100 A V S >> S- 0 0 45 -41,-1.5 3,-2.4 1,-0.2 4,-0.6 -0.891 78.4-149.1-106.8 106.5 -7.3 7.6 -37.8 98 101 A E G >4 S+ 0 0 150 -2,-0.7 3,-2.3 1,-0.3 -1,-0.2 0.804 89.2 57.7 -46.0 -54.5 -3.8 8.8 -38.4 99 102 A E G 34 S+ 0 0 140 1,-0.3 -1,-0.3 -8,-0.0 -43,-0.1 0.639 118.3 35.1 -59.8 -12.9 -3.7 12.0 -36.4 100 103 A F G <4 S+ 0 0 17 -3,-2.4 -8,-1.7 -44,-0.1 2,-0.8 0.326 89.8 111.0-117.9 1.3 -4.6 10.0 -33.3 101 104 A R B << +i 92 0D 117 -3,-2.3 2,-0.3 -4,-0.6 -10,-0.1 -0.705 55.5 89.5 -81.4 107.2 -2.7 6.8 -34.2 102 105 A Q S S- 0 0 87 -2,-0.8 2,-0.3 -10,-0.8 -8,-0.1 -0.961 76.2 -95.8 177.1 159.7 0.2 6.7 -31.7 103 106 A V + 0 0 108 -2,-0.3 2,-0.3 -10,-0.2 -11,-0.1 -0.677 50.9 168.6 -83.2 152.6 1.5 5.6 -28.3 104 107 A C - 0 0 22 -2,-0.3 6,-0.1 3,-0.1 8,-0.0 -0.895 44.0-124.2-152.1-178.9 1.2 8.3 -25.7 105 108 A D S S+ 0 0 114 -2,-0.3 7,-2.1 1,-0.1 8,-0.2 0.298 100.7 69.7-120.2 9.3 1.4 8.8 -21.9 106 109 A C S S+ 0 0 26 6,-0.3 2,-0.7 5,-0.2 7,-0.5 0.702 74.8 97.0 -88.2 -21.3 -2.0 10.2 -21.4 107 110 A R S > S- 0 0 69 5,-0.1 3,-2.3 2,-0.1 5,-0.1 -0.568 88.3 -93.8 -74.3 109.2 -3.7 6.8 -22.1 108 111 A K T 3 S+ 0 0 7 -2,-0.7 29,-0.2 1,-0.4 28,-0.1 -0.298 116.3 48.0 -57.3 143.0 -4.3 5.2 -18.7 109 112 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.4 0, 0.0 34,-0.2 -0.952 104.3 82.7 -76.2 9.4 -2.6 3.2 -17.1 110 113 A H S < S- 0 0 83 -3,-2.3 3,-0.4 1,-0.1 4,-0.1 -0.658 82.3-137.8 -72.1 140.7 -0.1 5.9 -18.1 111 114 A P >> + 0 0 28 0, 0.0 4,-1.9 0, 0.0 3,-1.1 0.314 65.9 121.2 -85.7 9.8 -0.5 8.6 -15.5 112 115 A G H 3> S+ 0 0 14 -7,-2.1 4,-1.9 1,-0.3 -6,-0.3 0.811 73.2 43.4 -43.3 -54.0 -0.3 11.4 -18.1 113 116 A X H 3> S+ 0 0 7 -7,-0.5 4,-2.0 -3,-0.4 -1,-0.3 0.782 113.3 53.3 -69.6 -28.9 -3.7 13.1 -17.5 114 117 A L H <> S+ 0 0 0 -3,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.846 110.5 45.3 -71.6 -39.2 -3.3 12.9 -13.7 115 118 A L H X S+ 0 0 52 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.871 112.1 52.1 -74.0 -35.9 0.1 14.6 -13.6 116 119 A S H X S+ 0 0 57 -4,-1.9 4,-2.6 -5,-0.3 5,-0.2 0.971 111.0 46.5 -65.1 -53.3 -1.0 17.3 -16.0 117 120 A A H X S+ 0 0 0 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.875 110.4 57.1 -50.7 -40.4 -4.1 18.0 -13.8 118 121 A R H X>S+ 0 0 91 -4,-1.8 5,-1.2 1,-0.2 4,-0.9 0.933 111.6 39.5 -56.1 -49.4 -1.6 18.0 -10.9 119 122 A D H <5S+ 0 0 110 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.883 117.5 47.2 -71.4 -38.6 0.5 20.7 -12.4 120 123 A Y H <5S+ 0 0 166 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.669 125.2 27.6 -84.3 -18.4 -2.2 22.8 -13.8 121 124 A L H <5S- 0 0 43 -4,-1.6 -119,-0.4 -5,-0.2 -1,-0.2 0.312 102.0-123.8-123.5 0.6 -4.5 22.9 -10.7 122 125 A H T <5 - 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