==== 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 PLP-BINDING PROTEIN 21-SEP-04 1W8G . COMPND 2 MOLECULE: HYPOTHETICAL UPF0001 PROTEIN YGGS; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.SULZENBACHER,A.GRUEZ,S.SPINELLI,V.ROIG-ZAMBONI,F.PAGOT,C.B . 226 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10947.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 76.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 17 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 36.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 1 0 0 2 0 2 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 1 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 3 A D > 0 0 132 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 109.5 85.9 -12.7 22.2 2 4 A I H > + 0 0 16 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.887 360.0 53.4 -58.1 -40.9 84.2 -9.7 20.6 3 5 A A H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.926 111.7 45.0 -60.5 -46.0 83.4 -8.1 24.0 4 6 A H H > S+ 0 0 106 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.901 113.7 50.3 -62.9 -43.4 87.1 -8.4 25.1 5 7 A N H X S+ 0 0 45 -4,-2.7 4,-2.6 218,-0.2 -2,-0.2 0.899 108.0 52.6 -62.5 -43.4 88.2 -7.0 21.7 6 8 A L H X S+ 0 0 8 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.930 109.9 48.9 -58.6 -47.9 85.8 -4.0 21.9 7 9 A A H X S+ 0 0 48 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.888 111.5 49.8 -57.4 -43.2 87.1 -3.1 25.4 8 10 A Q H X S+ 0 0 99 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.911 112.2 47.0 -63.2 -44.6 90.8 -3.4 24.1 9 11 A V H X S+ 0 0 7 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.920 111.4 51.0 -65.4 -43.3 90.0 -1.1 21.1 10 12 A R H X S+ 0 0 102 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.861 108.7 52.6 -61.3 -36.3 88.2 1.4 23.3 11 13 A D H X S+ 0 0 100 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.892 109.6 48.5 -65.9 -41.8 91.2 1.5 25.7 12 14 A K H X S+ 0 0 92 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.876 112.7 47.9 -64.2 -42.4 93.6 2.2 22.8 13 15 A I H X S+ 0 0 6 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.969 113.7 47.5 -60.9 -52.3 91.3 5.0 21.4 14 16 A S H X S+ 0 0 45 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.886 112.7 48.6 -57.4 -44.4 91.0 6.5 24.9 15 17 A A H X S+ 0 0 48 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.903 111.5 49.8 -61.3 -45.0 94.8 6.3 25.5 16 18 A A H X S+ 0 0 11 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.878 113.2 46.4 -63.0 -40.9 95.5 7.9 22.2 17 19 A A H ><>S+ 0 0 0 -4,-2.5 5,-3.0 2,-0.2 3,-0.5 0.964 114.2 46.6 -64.2 -52.5 93.1 10.7 22.8 18 20 A T H ><5S+ 0 0 90 -4,-2.7 3,-1.3 1,-0.2 -2,-0.2 0.844 106.9 59.1 -60.7 -39.1 94.4 11.4 26.4 19 21 A R H 3<5S+ 0 0 230 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.867 110.4 41.0 -58.2 -40.3 98.0 11.3 25.2 20 22 A C T <<5S- 0 0 55 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.152 124.2 -99.4 -99.6 18.2 97.5 14.2 22.8 21 23 A G T < 5S+ 0 0 71 -3,-1.3 2,-0.3 1,-0.3 -3,-0.2 0.710 80.9 127.5 78.8 24.2 95.3 16.2 25.1 22 24 A R < - 0 0 38 -5,-3.0 -1,-0.3 -6,-0.2 -2,-0.1 -0.795 63.8-108.7-109.6 153.7 91.9 15.3 23.7 23 25 A S > - 0 0 45 -2,-0.3 3,-2.0 1,-0.1 4,-0.3 -0.638 23.0-130.9 -77.7 134.3 88.9 13.9 25.5 24 26 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.826 105.6 66.8 -53.2 -31.5 88.2 10.3 24.7 25 27 A E G 3 S+ 0 0 156 1,-0.3 -11,-0.0 -11,-0.1 -2,-0.0 0.641 85.1 72.0 -66.3 -16.7 84.5 11.2 24.1 26 28 A E G < S+ 0 0 87 -3,-2.0 2,-0.6 1,-0.1 -1,-0.3 0.712 88.9 73.4 -66.9 -22.4 85.7 13.2 21.0 27 29 A I < - 0 0 8 -3,-1.7 2,-0.4 -4,-0.3 189,-0.2 -0.873 69.2-155.3-105.9 121.2 86.4 9.9 19.2 28 30 A T E -a 216 0A 41 187,-2.8 189,-2.2 -2,-0.6 2,-0.8 -0.768 11.9-140.2 -90.4 130.8 83.6 7.7 17.8 29 31 A L E -a 217 0A 0 -2,-0.4 2,-0.7 187,-0.2 22,-0.3 -0.844 14.0-163.7 -89.9 112.6 84.4 4.0 17.4 30 32 A L E -a 218 0A 0 187,-2.9 189,-2.4 -2,-0.8 2,-0.7 -0.890 11.8-146.6 -94.0 111.0 82.8 2.8 14.2 31 33 A A E -ab 219 52A 0 20,-2.1 22,-2.6 -2,-0.7 2,-0.8 -0.690 9.7-146.2 -80.1 114.9 82.7 -1.0 14.3 32 34 A V E + b 0 53A 10 187,-2.8 192,-0.2 -2,-0.7 22,-0.2 -0.738 23.5 173.7 -90.1 111.3 83.2 -2.3 10.7 33 35 A S > + 0 0 0 20,-1.9 3,-2.3 -2,-0.8 21,-0.2 0.229 21.0 144.3-106.6 12.2 81.2 -5.5 10.4 34 36 A K T 3 S+ 0 0 74 19,-0.6 20,-0.1 1,-0.3 -2,-0.0 -0.241 76.4 9.9 -55.2 138.7 81.5 -6.1 6.6 35 37 A T T 3 S+ 0 0 97 1,-0.2 -1,-0.3 21,-0.1 -2,-0.0 0.391 105.3 112.9 69.9 -0.8 81.8 -9.8 5.8 36 38 A K S < S- 0 0 35 -3,-2.3 -1,-0.2 1,-0.1 -3,-0.1 -0.808 70.1-111.8-102.3 145.2 80.8 -10.7 9.4 37 39 A P >> - 0 0 75 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.216 26.0-107.6 -73.1 163.8 77.5 -12.4 10.2 38 40 A A H 3> S+ 0 0 26 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.838 118.4 64.9 -54.7 -35.1 74.6 -10.9 12.1 39 41 A S H 3> S+ 0 0 79 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.837 101.4 48.8 -60.0 -34.3 75.5 -13.1 15.1 40 42 A A H <> S+ 0 0 12 -3,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.888 111.2 48.8 -72.4 -40.6 78.8 -11.3 15.4 41 43 A I H X S+ 0 0 0 -4,-1.5 4,-2.5 1,-0.2 -2,-0.2 0.899 108.0 56.4 -62.5 -38.3 77.1 -7.9 15.3 42 44 A A H X S+ 0 0 38 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.873 105.9 49.9 -62.0 -38.9 74.7 -9.2 17.9 43 45 A E H X S+ 0 0 102 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.900 110.6 49.9 -64.0 -42.9 77.6 -10.0 20.3 44 46 A A H <>S+ 0 0 0 -4,-1.9 5,-2.5 2,-0.2 -2,-0.2 0.891 110.4 50.3 -62.9 -41.2 78.9 -6.5 19.7 45 47 A I H ><5S+ 0 0 37 -4,-2.5 3,-2.1 1,-0.2 -2,-0.2 0.925 107.4 53.1 -61.6 -45.6 75.5 -5.1 20.5 46 48 A D H 3<5S+ 0 0 154 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.818 107.1 54.2 -59.5 -29.9 75.3 -7.1 23.7 47 49 A A T 3<5S- 0 0 46 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.368 128.9 -97.7 -84.4 2.4 78.6 -5.6 24.6 48 50 A G T < 5S+ 0 0 52 -3,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.401 73.9 143.3 102.1 -3.3 77.3 -2.1 24.2 49 51 A Q < + 0 0 3 -5,-2.5 -1,-0.3 1,-0.1 -2,-0.1 -0.566 14.2 166.9 -73.1 133.8 78.4 -1.2 20.6 50 52 A R + 0 0 147 -2,-0.3 26,-2.8 1,-0.1 2,-0.6 0.580 51.4 74.9-121.4 -20.1 75.8 0.9 18.7 51 53 A Q E + c 0 76A 43 -22,-0.3 -20,-2.1 24,-0.2 2,-0.4 -0.888 57.4 178.1-108.4 120.8 77.6 2.2 15.6 52 54 A F E -bc 31 77A 0 24,-2.4 26,-2.8 -2,-0.6 2,-0.4 -0.944 16.4-150.7-126.7 140.7 78.3 -0.2 12.8 53 55 A G E -bc 32 78A 0 -22,-2.6 -20,-1.9 -2,-0.4 -19,-0.6 -0.941 13.0-175.1-114.9 131.5 79.9 0.3 9.3 54 56 A E E - c 0 79A 0 24,-2.6 26,-2.6 -2,-0.4 27,-0.6 -0.949 15.0-167.0-126.5 146.3 79.0 -1.7 6.3 55 57 A N S S+ 0 0 25 -2,-0.3 2,-0.4 25,-0.2 -1,-0.1 0.608 71.8 60.0-106.0 -21.2 80.6 -1.6 2.8 56 58 A Y S > S- 0 0 128 1,-0.1 4,-2.4 25,-0.1 5,-0.2 -0.957 73.0-140.2-120.8 133.7 78.1 -3.6 0.6 57 59 A V H > S+ 0 0 9 -2,-0.4 4,-3.0 2,-0.2 5,-0.2 0.918 95.7 40.8 -64.7 -52.1 74.5 -2.5 0.2 58 60 A Q H > S+ 0 0 94 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.924 116.5 50.0 -67.5 -44.7 72.5 -5.7 0.3 59 61 A E H > S+ 0 0 50 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.926 114.7 45.5 -50.8 -52.1 74.6 -7.3 3.1 60 62 A G H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.931 112.4 49.1 -60.3 -49.6 74.2 -4.1 5.1 61 63 A V H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.861 108.2 54.0 -62.0 -38.2 70.4 -3.7 4.5 62 64 A D H X S+ 0 0 85 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.888 111.2 46.6 -62.1 -40.5 69.8 -7.4 5.5 63 65 A K H X S+ 0 0 13 -4,-1.6 4,-2.3 2,-0.2 5,-0.3 0.929 110.3 52.2 -65.6 -47.5 71.6 -6.8 8.8 64 66 A I H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.931 112.3 46.0 -54.5 -48.9 69.7 -3.5 9.4 65 67 A R H X S+ 0 0 105 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.884 108.2 57.4 -61.8 -41.0 66.4 -5.3 8.8 66 68 A H H X S+ 0 0 77 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.952 112.7 38.7 -56.7 -50.9 67.4 -8.3 11.1 67 69 A F H <>S+ 0 0 3 -4,-2.3 5,-2.2 1,-0.2 4,-0.2 0.783 113.4 55.9 -75.4 -27.8 68.0 -6.0 14.1 68 70 A Q H ><5S+ 0 0 112 -4,-2.0 3,-1.1 -5,-0.3 -1,-0.2 0.915 110.4 45.9 -62.1 -45.0 65.0 -3.8 13.3 69 71 A E H 3<5S+ 0 0 157 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.765 104.6 60.3 -75.5 -25.9 62.8 -6.9 13.4 70 72 A L T 3<5S- 0 0 110 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.549 117.1-116.3 -71.1 -10.7 64.4 -8.2 16.6 71 73 A G T < 5 + 0 0 55 -3,-1.1 2,-0.4 1,-0.3 -3,-0.2 0.736 61.9 154.0 77.7 22.9 63.1 -5.0 18.1 72 74 A V < - 0 0 47 -5,-2.2 -1,-0.3 2,-0.0 2,-0.3 -0.708 21.5-173.2 -80.0 135.7 66.6 -3.7 18.8 73 75 A T + 0 0 127 -2,-0.4 -5,-0.0 1,-0.1 0, 0.0 -0.881 50.2 49.8-129.2 158.2 66.6 0.1 19.0 74 76 A G S S+ 0 0 40 -2,-0.3 2,-0.1 1,-0.3 -1,-0.1 0.431 71.1 138.5 96.1 4.0 69.3 2.8 19.3 75 77 A L - 0 0 29 -3,-0.1 2,-0.4 -11,-0.1 -1,-0.3 -0.455 39.6-152.7 -82.7 154.3 71.7 1.5 16.5 76 78 A E E -c 51 0A 66 -26,-2.8 -24,-2.4 -2,-0.1 2,-0.5 -0.984 9.4-160.0-129.1 118.4 73.4 3.8 14.0 77 79 A W E -c 52 0A 10 -2,-0.4 19,-2.2 -26,-0.2 20,-2.0 -0.879 3.9-165.6-108.7 129.2 74.3 2.3 10.6 78 80 A H E -cd 53 97A 0 -26,-2.8 -24,-2.6 -2,-0.5 2,-0.7 -0.938 13.6-145.9-115.9 126.2 77.0 3.9 8.4 79 81 A F E +cd 54 98A 1 18,-2.8 20,-2.5 -2,-0.5 21,-0.5 -0.839 28.2 163.7 -91.2 116.9 77.5 3.1 4.7 80 82 A I + 0 0 11 -26,-2.6 -25,-0.2 -2,-0.7 -1,-0.1 0.220 41.7 90.8-123.1 11.8 81.2 3.3 4.0 81 83 A G S S- 0 0 0 -27,-0.6 19,-0.2 1,-0.1 -25,-0.1 -0.570 91.3 -74.7-100.7 167.3 81.7 1.5 0.7 82 84 A P - 0 0 83 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.391 50.8-133.9 -60.9 139.0 81.6 3.0 -2.8 83 85 A L - 0 0 5 17,-0.4 2,-0.4 -4,-0.1 23,-0.1 -0.841 15.9-161.9-102.1 131.5 78.0 3.8 -3.8 84 86 A Q >> - 0 0 104 -2,-0.5 3,-1.6 1,-0.1 4,-0.5 -0.883 27.0-122.5-107.3 148.3 76.6 2.8 -7.2 85 87 A S G >4 S+ 0 0 52 -2,-0.4 3,-0.9 1,-0.3 4,-0.4 0.823 109.3 59.2 -58.6 -35.7 73.5 4.5 -8.6 86 88 A N G 34 S+ 0 0 115 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.683 113.0 39.0 -71.1 -15.2 71.6 1.2 -9.0 87 89 A K G <> S+ 0 0 81 -3,-1.6 4,-1.1 1,-0.1 3,-0.5 0.370 86.7 98.7-109.9 4.7 71.9 0.5 -5.3 88 90 A S H S+ 0 0 149 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.899 102.4 51.8 -58.8 -42.5 67.7 3.6 -3.0 90 92 A L H > S+ 0 0 42 -3,-0.5 4,-1.2 2,-0.2 5,-0.3 0.871 111.5 46.4 -62.8 -38.8 68.5 0.9 -0.5 91 93 A V H X S+ 0 0 0 -4,-1.1 4,-2.4 1,-0.2 3,-0.4 0.943 112.6 50.2 -67.5 -45.8 71.1 3.1 1.2 92 94 A A H < S+ 0 0 0 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.824 114.1 44.5 -62.5 -33.0 68.7 6.1 1.2 93 95 A E H < S+ 0 0 82 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.726 127.3 22.5 -85.5 -21.2 65.9 4.0 2.8 94 96 A H H < S+ 0 0 28 -4,-1.2 -2,-0.2 -3,-0.4 2,-0.2 0.700 98.0 84.3-122.8 -26.6 67.9 2.2 5.5 95 97 A F < - 0 0 1 -4,-2.4 -17,-0.2 -5,-0.3 3,-0.1 -0.509 48.6-158.8 -90.9 155.4 71.2 3.9 6.5 96 98 A D S S+ 0 0 47 -19,-2.2 26,-2.1 1,-0.3 2,-0.3 0.755 81.1 22.3 -94.8 -33.1 71.8 6.7 9.0 97 99 A W E -de 78 122A 11 -20,-2.0 -18,-2.8 24,-0.2 2,-0.4 -0.958 56.0-165.6-134.4 150.1 75.1 7.8 7.6 98 100 A C E -de 79 123A 0 24,-2.4 26,-2.1 -2,-0.3 3,-0.3 -0.955 3.6-177.5-136.2 121.9 76.9 7.6 4.3 99 101 A H E + 0 0 0 -20,-2.5 -19,-0.1 -2,-0.4 63,-0.1 0.404 67.6 74.7 -93.7 -1.5 80.7 8.5 4.2 100 102 A T E + 0 0 2 -21,-0.5 2,-0.8 -19,-0.2 -17,-0.4 -0.068 47.8 141.6-117.9 34.0 81.3 8.1 0.5 101 103 A I E + e 0 125A 0 23,-1.7 25,-2.2 -3,-0.3 37,-0.2 -0.655 11.4 147.6 -76.2 110.7 79.8 11.1 -1.3 102 104 A D + 0 0 26 -2,-0.8 2,-0.3 1,-0.3 -1,-0.2 0.239 60.1 36.8-131.6 12.5 82.3 11.9 -4.1 103 105 A R S > S- 0 0 96 1,-0.1 4,-1.2 35,-0.1 -1,-0.3 -0.968 73.4-124.5-158.0 153.7 80.0 13.3 -6.8 104 106 A L H > S+ 0 0 73 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.888 103.0 61.0 -67.3 -40.4 76.9 15.4 -6.9 105 107 A R H > S+ 0 0 165 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.883 104.6 48.3 -58.6 -41.6 74.7 13.0 -8.9 106 108 A I H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.884 111.3 50.9 -67.9 -36.2 74.8 10.3 -6.3 107 109 A A H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.902 110.6 48.7 -62.7 -42.7 74.1 12.8 -3.5 108 110 A T H X S+ 0 0 46 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.879 110.6 51.7 -68.4 -36.3 71.0 14.1 -5.4 109 111 A R H X S+ 0 0 62 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.959 111.0 46.9 -61.3 -52.2 69.9 10.5 -6.0 110 112 A L H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.911 112.6 51.1 -54.5 -46.0 70.1 9.7 -2.3 111 113 A N H >< S+ 0 0 16 -4,-2.5 3,-0.7 1,-0.2 -1,-0.2 0.939 112.0 45.5 -56.8 -48.8 68.3 13.0 -1.5 112 114 A D H 3< S+ 0 0 116 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.738 115.7 47.0 -71.1 -22.5 65.5 12.2 -3.9 113 115 A Q H 3< S+ 0 0 20 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.490 86.7 102.5 -97.5 -6.0 65.2 8.5 -2.6 114 116 A R S << S- 0 0 12 -4,-1.0 -21,-0.1 -3,-0.7 -22,-0.0 -0.694 77.2-121.4 -81.3 116.9 65.2 9.4 1.1 115 117 A P > - 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