==== 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 ISOMERASE, METAL-BINDING PROTEIN 28-AUG-09 3ITX . COMPND 2 MOLECULE: L-RHAMNOSE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS STUTZERI; . AUTHOR H.YOSHIDA,M.YAMAJI,T.ISHII,K.IZUMORI,S.KAMITORI . 1674 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51988.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1188 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 1.7 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 . 4 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.2 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 . 95 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 159 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 704 42.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 1.9 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 0 0 0 0 11 5 8 8 4 0 0 3 5 4 0 0 0 8 0 0 0 0 0 1 3 0 0 RESIDUES PER ALPHA HELIX . 8 14 0 14 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 PARALLEL BRIDGES PER LADDER . 8 4 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 . 4 4 0 0 0 0 4 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 F 0 0 161 0, 0.0 4,-0.1 0, 0.0 83,-0.1 0.000 360.0 360.0 360.0 132.6 -42.9 2.4 -18.5 2 5 A R + 0 0 66 1,-0.1 2,-0.5 114,-0.1 82,-0.1 0.884 360.0 45.1 -57.7 -40.2 -41.4 4.9 -16.1 3 6 A I S S- 0 0 0 81,-0.0 -1,-0.1 404,-0.0 5,-0.1 -0.933 103.2-109.3-108.8 125.7 -37.9 3.8 -17.3 4 7 A A >> - 0 0 45 -2,-0.5 4,-1.7 1,-0.1 3,-0.7 -0.235 18.8-136.7 -54.1 134.2 -37.5 3.3 -21.0 5 8 A Q H 3> S+ 0 0 120 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.843 101.8 60.9 -63.4 -33.9 -37.2 -0.3 -22.0 6 9 A D H 3> S+ 0 0 92 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.814 104.6 49.6 -64.7 -28.3 -34.3 0.3 -24.4 7 10 A V H <> S+ 0 0 17 -3,-0.7 4,-2.9 2,-0.2 5,-0.3 0.926 112.0 46.6 -74.2 -46.1 -32.2 1.6 -21.5 8 11 A V H X S+ 0 0 12 -4,-1.7 4,-1.8 2,-0.2 389,-0.3 0.930 115.3 47.6 -60.2 -44.7 -33.0 -1.4 -19.3 9 12 A A H X S+ 0 0 47 -4,-3.0 4,-2.6 2,-0.2 -2,-0.2 0.942 113.1 47.6 -61.7 -48.5 -32.2 -3.6 -22.3 10 13 A R H X S+ 0 0 119 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.920 114.0 45.8 -59.6 -47.1 -28.9 -1.8 -23.1 11 14 A E H X S+ 0 0 17 -4,-2.9 4,-0.7 1,-0.2 -1,-0.2 0.778 113.2 51.0 -69.7 -25.8 -27.7 -1.9 -19.5 12 15 A N H X S+ 0 0 25 -4,-1.8 4,-0.6 -5,-0.3 3,-0.4 0.891 110.5 48.6 -76.1 -40.2 -28.7 -5.5 -19.2 13 16 A D H >X S+ 0 0 115 -4,-2.6 3,-1.2 1,-0.2 4,-0.5 0.920 105.3 58.7 -63.0 -45.0 -26.8 -6.4 -22.4 14 17 A R H 3< S+ 0 0 154 -4,-2.4 -1,-0.2 1,-0.3 4,-0.2 0.780 116.6 34.1 -54.5 -30.2 -23.7 -4.5 -21.2 15 18 A R H 3X S+ 0 0 60 -4,-0.7 4,-2.1 -3,-0.4 -1,-0.3 0.370 89.3 99.8-109.6 3.1 -23.6 -6.7 -18.1 16 19 A A H S+ 0 0 36 -4,-0.2 4,-2.7 1,-0.2 5,-0.2 0.893 113.1 50.9 -62.9 -40.3 -20.3 -11.0 -16.5 19 22 A L H X S+ 0 0 16 -4,-2.1 4,-3.3 2,-0.2 5,-0.3 0.921 108.6 52.1 -64.1 -42.8 -23.6 -12.2 -15.0 20 23 A K H X S+ 0 0 109 -4,-2.4 4,-2.6 -5,-0.2 5,-0.3 0.957 112.3 45.7 -57.7 -50.2 -23.4 -15.4 -17.1 21 24 A E H X S+ 0 0 84 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.928 118.0 41.8 -59.6 -47.7 -19.9 -16.1 -15.8 22 25 A D H X S+ 0 0 38 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.900 116.5 47.6 -68.5 -41.7 -20.7 -15.3 -12.2 23 26 A Y H X S+ 0 0 31 -4,-3.3 4,-2.8 -5,-0.2 -2,-0.2 0.933 113.9 46.3 -65.6 -46.4 -24.1 -17.1 -12.2 24 27 A E H X S+ 0 0 95 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.885 113.3 49.7 -64.6 -37.7 -22.7 -20.2 -13.8 25 28 A A H X S+ 0 0 37 -4,-1.9 4,-1.9 -5,-0.3 -1,-0.2 0.925 113.2 46.2 -65.8 -44.8 -19.8 -20.3 -11.5 26 29 A L H X S+ 0 0 20 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.901 109.7 55.6 -63.9 -40.9 -22.1 -19.9 -8.5 27 30 A G H X S+ 0 0 13 -4,-2.8 4,-2.2 1,-0.2 10,-0.3 0.884 108.2 47.3 -59.2 -40.5 -24.3 -22.6 -9.9 28 31 A A H X S+ 0 0 41 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.875 112.3 50.2 -68.9 -38.2 -21.5 -25.1 -10.1 29 32 A N H X S+ 0 0 28 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.914 112.0 47.1 -66.1 -42.8 -20.4 -24.2 -6.6 30 33 A L H ><>S+ 0 0 0 -4,-2.9 5,-2.7 1,-0.2 3,-1.0 0.896 107.8 56.4 -66.3 -39.0 -23.9 -24.7 -5.2 31 34 A A H ><5S+ 0 0 65 -4,-2.2 3,-1.8 1,-0.3 -1,-0.2 0.885 102.7 54.9 -59.7 -38.8 -24.3 -28.0 -7.1 32 35 A R H 3<5S+ 0 0 105 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.734 108.4 51.1 -65.8 -19.9 -21.2 -29.3 -5.3 33 36 A R T <<5S- 0 0 84 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.323 124.0-106.0 -97.1 4.1 -23.1 -28.3 -2.2 34 37 A G T < 5S+ 0 0 73 -3,-1.8 2,-0.4 1,-0.3 -3,-0.2 0.770 80.1 129.7 76.8 25.5 -26.2 -30.3 -3.2 35 38 A V < - 0 0 33 -5,-2.7 2,-0.9 -8,-0.1 -1,-0.3 -0.959 54.3-141.8-119.2 130.7 -28.1 -27.1 -4.0 36 39 A D >> - 0 0 103 -2,-0.4 4,-1.5 1,-0.2 3,-0.8 -0.795 8.6-160.2 -90.3 106.1 -30.0 -26.4 -7.3 37 40 A I H 3> S+ 0 0 18 -2,-0.9 4,-2.8 -10,-0.3 5,-0.2 0.826 90.0 60.4 -56.6 -32.8 -29.4 -22.7 -8.1 38 41 A E H 3> S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.905 102.7 51.3 -62.5 -39.9 -32.4 -22.7 -10.4 39 42 A A H <> S+ 0 0 52 -3,-0.8 4,-1.1 2,-0.2 -1,-0.2 0.869 111.6 48.1 -64.3 -36.7 -34.7 -23.7 -7.5 40 43 A V H >X S+ 0 0 9 -4,-1.5 4,-2.7 2,-0.2 3,-0.5 0.942 111.3 48.1 -69.4 -48.3 -33.2 -20.8 -5.4 41 44 A T H 3X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.897 107.6 57.6 -58.7 -40.8 -33.6 -18.2 -8.2 42 45 A A H 3< S+ 0 0 36 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.828 111.3 41.5 -60.2 -34.2 -37.2 -19.4 -8.7 43 46 A K H X< S+ 0 0 76 -4,-1.1 3,-1.2 -3,-0.5 -1,-0.2 0.879 112.7 54.1 -80.9 -39.5 -38.0 -18.7 -5.1 44 47 A V H >< S+ 0 0 0 -4,-2.7 3,-2.2 1,-0.3 -2,-0.2 0.925 101.5 57.6 -59.9 -45.6 -36.1 -15.4 -5.0 45 48 A E T 3< S+ 0 0 46 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.626 107.8 50.6 -63.5 -8.8 -38.0 -14.0 -8.0 46 49 A K T < S+ 0 0 155 -3,-1.2 2,-0.6 -5,-0.2 -1,-0.3 0.333 82.9 106.3-109.2 5.0 -41.2 -14.5 -6.1 47 50 A F < - 0 0 17 -3,-2.2 2,-0.3 -4,-0.2 297,-0.1 -0.773 50.3-175.6 -89.4 122.2 -40.2 -12.8 -2.8 48 51 A F - 0 0 93 -2,-0.6 2,-0.4 44,-0.1 44,-0.2 -0.899 16.0-172.2-122.1 147.7 -41.9 -9.4 -2.5 49 52 A V - 0 0 3 42,-2.4 273,-0.3 -2,-0.3 45,-0.2 -1.000 29.0-117.4-136.6 131.4 -41.6 -6.6 0.1 50 53 A A B -a 322 0A 2 271,-3.2 273,-2.6 -2,-0.4 45,-0.2 -0.390 22.6-136.5 -70.0 144.4 -44.0 -3.6 0.1 51 54 A V E -h 95 0B 0 43,-2.3 45,-2.9 271,-0.2 2,-0.3 -0.839 19.0-120.9-101.9 138.7 -42.5 -0.1 -0.4 52 55 A P E > -h 96 0B 0 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.632 6.5-146.6 -80.3 131.5 -43.6 2.8 1.8 53 56 A S G > S+ 0 0 0 43,-2.3 3,-1.0 -2,-0.3 4,-0.3 0.870 102.5 56.8 -62.9 -34.6 -45.2 5.7 0.0 54 57 A W G 3 S+ 0 0 53 42,-0.3 -1,-0.3 1,-0.2 3,-0.1 0.464 98.3 64.0 -76.1 -0.9 -43.7 8.0 2.7 55 58 A G G < S+ 0 0 1 -3,-1.6 -1,-0.2 1,-0.1 -2,-0.2 0.561 83.5 70.8 -99.9 -10.3 -40.2 6.7 1.8 56 59 A V S < S+ 0 0 1 -3,-1.0 2,-0.3 -4,-0.4 277,-0.2 0.627 91.7 68.9 -81.3 -12.5 -40.0 7.9 -1.8 57 60 A G S S- 0 0 12 -4,-0.3 270,-0.5 275,-0.1 2,-0.1 -0.724 103.6 -90.1-100.7 155.4 -39.6 11.5 -0.6 58 61 A T - 0 0 7 -2,-0.3 270,-0.2 268,-0.1 2,-0.1 -0.429 45.2-147.6 -66.6 135.4 -36.5 12.6 1.3 59 62 A G - 0 0 16 268,-2.1 7,-0.6 -2,-0.1 2,-0.3 -0.382 15.8-172.8 -95.8 177.4 -36.8 12.2 5.0 60 63 A G B -J 65 0C 17 5,-0.2 5,-0.2 -2,-0.1 2,-0.2 -0.892 18.3-113.2-155.0-175.1 -35.3 14.3 7.8 61 64 A T - 0 0 23 3,-2.5 3,-0.2 -2,-0.3 421,-0.0 -0.587 45.6 -90.7-118.3-177.6 -34.7 14.7 11.6 62 65 A R S S+ 0 0 72 1,-0.2 3,-0.1 -2,-0.2 419,-0.1 0.667 126.0 55.2 -69.9 -13.6 -36.0 17.1 14.2 63 66 A F S S- 0 0 49 1,-0.3 2,-0.3 536,-0.0 -1,-0.2 0.820 122.3 -34.6 -87.6 -35.3 -32.9 19.2 13.3 64 67 A A - 0 0 21 -3,-0.2 -3,-2.5 486,-0.1 2,-0.4 -0.972 40.6-133.3-177.8 164.5 -33.4 19.6 9.6 65 68 A R B -J 60 0C 114 -2,-0.3 486,-0.2 -5,-0.2 -5,-0.2 -1.000 13.6-164.4-132.5 130.1 -34.6 18.2 6.3 66 69 A F - 0 0 31 -7,-0.6 -7,-0.1 -2,-0.4 -2,-0.0 -0.748 15.7-159.3-118.4 83.6 -32.4 18.4 3.2 67 70 A P - 0 0 61 0, 0.0 2,-0.1 0, 0.0 493,-0.1 -0.175 3.8-144.8 -61.7 151.5 -34.6 17.7 0.1 68 71 A G - 0 0 34 1,-0.2 3,-0.4 262,-0.1 2,-0.2 -0.209 38.9 -69.4 -97.7-163.9 -33.1 16.6 -3.2 69 72 A T S S+ 0 0 88 1,-0.2 -1,-0.2 -2,-0.1 344,-0.1 -0.493 110.9 25.6 -88.6 161.5 -34.5 17.5 -6.6 70 73 A G S S- 0 0 7 343,-0.3 -1,-0.2 346,-0.3 343,-0.1 0.851 76.1-175.5 57.8 38.9 -37.7 16.3 -8.0 71 74 A E - 0 0 32 -3,-0.4 -1,-0.2 345,-0.1 -14,-0.1 -0.432 36.2 -98.3 -65.5 138.5 -39.4 15.6 -4.7 72 75 A P - 0 0 19 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.324 25.9-150.0 -60.6 138.4 -42.8 14.0 -5.2 73 76 A R - 0 0 145 1,-0.1 2,-0.3 -3,-0.1 -2,-0.1 0.771 67.2 -29.8 -80.2 -30.2 -45.7 16.5 -5.0 74 77 A G S > S- 0 0 33 28,-0.0 4,-1.9 1,-0.0 3,-0.3 -0.892 87.5 -56.7-165.4-166.2 -48.3 14.1 -3.6 75 78 A I H > S+ 0 0 11 -2,-0.3 4,-2.6 26,-0.2 5,-0.2 0.846 126.3 56.1 -60.3 -36.3 -49.4 10.5 -3.6 76 79 A F H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.908 108.7 45.6 -66.0 -39.5 -49.7 10.2 -7.3 77 80 A D H > S+ 0 0 12 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.880 112.4 54.2 -67.3 -37.1 -46.1 11.3 -7.9 78 81 A K H X S+ 0 0 38 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.916 106.8 49.1 -63.5 -42.6 -45.1 8.9 -5.1 79 82 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.915 107.9 55.5 -63.4 -40.5 -46.8 6.0 -6.8 80 83 A D H X S+ 0 0 21 -4,-1.9 4,-0.9 1,-0.2 -1,-0.2 0.894 110.2 45.6 -57.4 -41.8 -45.0 6.9 -10.1 81 84 A D H >X S+ 0 0 0 -4,-1.9 4,-1.6 1,-0.2 3,-0.7 0.897 108.7 54.8 -70.1 -39.3 -41.7 6.7 -8.2 82 85 A C H 3X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.3 -1,-0.2 0.843 101.5 60.9 -61.6 -30.5 -42.7 3.4 -6.6 83 86 A A H 3X S+ 0 0 6 -4,-2.0 4,-2.7 1,-0.2 -1,-0.3 0.840 100.7 53.9 -64.9 -32.5 -43.4 2.1 -10.1 84 87 A V H S+ 0 0 0 -4,-1.6 4,-2.4 1,-0.2 5,-0.5 0.919 114.5 44.8 -59.7 -44.2 -38.6 0.7 -8.0 86 89 A Q H X5S+ 0 0 26 -4,-2.2 4,-2.4 6,-0.2 -2,-0.2 0.932 110.7 52.4 -67.2 -46.5 -40.8 -2.2 -9.0 87 90 A Q H <5S+ 0 0 16 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.908 118.7 36.6 -56.9 -42.1 -39.9 -2.1 -12.7 88 91 A L H <5S+ 0 0 0 -4,-2.2 308,-2.4 307,-0.2 -1,-0.2 0.839 131.9 25.1 -82.6 -36.0 -36.2 -2.3 -11.9 89 92 A T H <5S- 0 0 1 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.2 0.736 79.6-154.0 -98.0 -29.0 -36.1 -4.6 -8.9 90 93 A R S < -b 124 0A 15 -2,-0.2 4,-3.5 25,-0.2 27,-0.2 -0.991 25.1-116.4-129.0 123.3 -50.4 6.3 5.0 99 102 A I T 4 S+ 0 0 0 25,-2.5 27,-0.2 -2,-0.4 62,-0.1 -0.880 90.2 10.3-106.6 139.6 -53.6 8.2 5.8 100 103 A P T >4 S+ 0 0 50 0, 0.0 3,-2.0 0, 0.0 -1,-0.3 -0.988 123.0 63.4 -83.7 0.6 -54.1 11.2 5.8 101 104 A W T 34 S+ 0 0 126 1,-0.3 -2,-0.2 -27,-0.0 -26,-0.2 0.910 115.3 34.2 -49.8 -45.7 -50.8 11.9 4.1 102 105 A D T 3< S+ 0 0 1 -4,-3.5 -1,-0.3 -28,-0.1 -3,-0.2 0.115 84.4 149.6 -98.4 21.3 -52.0 9.9 1.0 103 106 A K < + 0 0 94 -3,-2.0 2,-0.3 -5,-0.2 -28,-0.2 -0.275 18.2 125.5 -57.1 137.9 -55.6 10.9 1.2 104 107 A A S S- 0 0 22 -29,-0.1 -2,-0.0 0, 0.0 5,-0.0 -0.937 70.4 -53.9-178.4 169.5 -57.2 10.9 -2.3 105 108 A D >> - 0 0 83 -2,-0.3 4,-2.1 1,-0.2 3,-0.7 -0.472 47.1-142.4 -63.8 119.5 -60.2 9.4 -4.1 106 109 A P H 3> S+ 0 0 28 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.868 99.9 57.2 -48.7 -45.0 -59.8 5.6 -3.7 107 110 A K H 3> S+ 0 0 167 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.898 109.7 45.1 -55.0 -43.2 -61.0 5.0 -7.2 108 111 A E H <> S+ 0 0 109 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.849 111.6 51.7 -71.1 -35.8 -58.2 7.2 -8.5 109 112 A L H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.949 112.9 45.6 -64.6 -48.0 -55.6 5.6 -6.3 110 113 A K H X S+ 0 0 71 -4,-3.1 4,-3.1 1,-0.2 5,-0.2 0.915 111.9 52.6 -60.1 -44.5 -56.7 2.2 -7.5 111 114 A A H X S+ 0 0 57 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.898 110.9 45.8 -59.9 -44.0 -56.7 3.3 -11.1 112 115 A R H X S+ 0 0 79 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.910 113.3 50.4 -67.2 -41.6 -53.2 4.7 -10.9 113 116 A G H X>S+ 0 0 0 -4,-2.5 5,-2.9 1,-0.2 4,-1.1 0.957 111.2 47.4 -60.2 -50.8 -52.0 1.6 -9.1 114 117 A D H ><5S+ 0 0 93 -4,-3.1 3,-0.6 1,-0.2 -1,-0.2 0.898 111.1 52.5 -57.0 -41.8 -53.5 -0.7 -11.8 115 118 A A H 3<5S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.814 113.4 43.2 -65.0 -31.8 -52.0 1.5 -14.5 116 119 A L H 3<5S- 0 0 43 -4,-1.7 -1,-0.2 -3,-0.4 -2,-0.2 0.514 115.1-111.1 -92.7 -6.8 -48.5 1.2 -13.1 117 120 A G T <<5S+ 0 0 51 -4,-1.1 2,-0.4 -3,-0.6 -3,-0.2 0.832 74.6 132.3 79.7 32.9 -48.7 -2.5 -12.2 118 121 A L < - 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0 0 91 19,-0.4 4,-2.6 1,-0.2 5,-0.2 -0.684 28.5-171.7 -81.0 92.6 -18.5 15.6 54.2 776 358 B R H > S+ 0 0 59 -2,-1.5 4,-2.6 1,-0.2 5,-0.2 0.848 79.6 51.7 -55.5 -41.5 -15.3 15.7 52.0 777 359 B A H > S+ 0 0 79 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.944 112.6 44.8 -63.5 -48.1 -13.0 14.8 54.8 778 360 B A H > S+ 0 0 31 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.918 113.1 51.8 -61.9 -44.0 -15.0 11.7 55.8 779 361 B L H X S+ 0 0 7 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.942 109.2 49.2 -58.2 -49.9 -15.3 10.7 52.1 780 362 B S H X S+ 0 0 42 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.890 109.7 53.9 -57.2 -40.4 -11.6 11.0 51.6 781 363 B G H X S+ 0 0 31 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.943 110.0 45.4 -60.6 -47.7 -11.0 8.9 54.7 782 364 B Y H <>S+ 0 0 61 -4,-2.5 5,-2.7 1,-0.2 -1,-0.2 0.791 111.6 53.2 -67.7 -27.4 -13.3 6.1 53.4 783 365 B Q H ><5S+ 0 0 18 -4,-2.1 3,-1.0 3,-0.2 -1,-0.2 0.918 109.5 47.7 -73.2 -42.2 -11.7 6.2 50.0 784 366 B E H 3<5S+ 0 0 67 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.882 114.8 45.8 -65.4 -37.2 -8.2 5.8 51.4 785 367 B D T 3<5S- 0 0 128 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.396 109.6-123.9 -85.8 3.0 -9.3 2.9 53.6 786 368 B N T < 5 + 0 0 22 -3,-1.0 2,-1.3 1,-0.2 -3,-0.2 0.873 55.8 155.5 55.4 38.7 -11.2 1.3 50.7 787 369 B D >< + 0 0 31 -5,-2.7 4,-1.9 1,-0.2 -1,-0.2 -0.680 13.3 174.3 -94.9 76.9 -14.3 1.3 52.8 788 370 B A H > S+ 0 0 2 -2,-1.3 4,-2.4 381,-0.4 5,-0.2 0.867 71.3 54.2 -53.4 -44.9 -16.6 1.3 49.8 789 371 B L H > S+ 0 0 4 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.924 113.4 40.4 -59.6 -48.0 -19.8 0.9 51.8 790 372 B M H > S+ 0 0 15 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.772 111.9 57.9 -73.9 -24.6 -19.2 4.0 54.0 791 373 B A H X S+ 0 0 0 -4,-1.9 4,-1.3 -9,-0.2 -2,-0.2 0.951 111.2 41.1 -68.7 -47.5 -17.9 6.0 51.1 792 374 B T H X S+ 0 0 15 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.869 113.7 53.5 -68.2 -35.2 -21.1 5.5 49.1 793 375 B E H X S+ 0 0 25 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.830 103.1 58.8 -68.1 -30.0 -23.2 6.1 52.3 794 376 B T H X S+ 0 0 7 -4,-1.6 4,-0.8 2,-0.2 -19,-0.4 0.889 108.9 43.7 -65.7 -37.9 -21.3 9.3 52.8 795 377 B L H >X S+ 0 0 0 -4,-1.3 4,-2.5 648,-0.2 3,-0.7 0.920 112.5 53.7 -71.3 -41.8 -22.5 10.5 49.4 796 378 B K H 3X S+ 0 0 8 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.837 98.5 61.6 -61.9 -35.5 -26.0 9.3 50.2 797 379 B R H 3< S+ 0 0 96 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.868 111.7 40.6 -60.5 -32.5 -26.3 11.2 53.4 798 380 B A H X< S+ 0 0 1 -4,-0.8 3,-0.9 -3,-0.7 -2,-0.2 0.930 116.9 47.4 -78.5 -48.5 -25.9 14.3 51.4 799 381 B Y H 3< S+ 0 0 18 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.840 106.4 57.1 -62.4 -37.7 -28.1 13.2 48.5 800 382 B R T 3< S+ 0 0 34 -4,-3.2 2,-0.3 -5,-0.2 -1,-0.2 0.688 84.3 105.0 -68.7 -18.3 -31.0 12.0 50.7 801 383 B T S < S- 0 0 5 -3,-0.9 2,-1.1 -4,-0.4 419,-0.1 -0.478 73.4-133.3 -69.4 126.3 -31.2 15.4 52.3 802 384 B D + 0 0 41 -2,-0.3 4,-0.1 1,-0.1 -1,-0.1 -0.705 28.8 175.6 -82.4 102.7 -34.2 17.4 51.1 803 385 B V >> + 0 0 0 -2,-1.1 4,-2.1 1,-0.2 3,-0.7 0.235 44.1 112.0 -93.1 12.9 -32.7 20.8 50.4 804 386 B E H 3> S+ 0 0 43 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.887 73.9 58.2 -53.6 -41.5 -35.9 22.4 49.0 805 387 B P H 3> S+ 0 0 13 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 0.880 107.4 48.4 -56.9 -37.3 -36.0 24.8 52.0 806 388 B I H <> S+ 0 0 0 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.927 112.2 47.7 -68.1 -45.2 -32.6 26.1 51.0 807 389 B L H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.937 114.9 46.0 -61.1 -47.3 -33.6 26.5 47.4 808 390 B A H X S+ 0 0 3 -4,-3.2 4,-2.5 2,-0.2 -2,-0.2 0.914 113.7 47.4 -62.8 -45.8 -36.8 28.3 48.3 809 391 B E H X S+ 0 0 16 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.890 109.1 55.2 -64.4 -38.6 -35.1 30.6 50.9 810 392 B A H X S+ 0 0 0 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.908 110.4 46.1 -60.5 -41.6 -32.4 31.4 48.4 811 393 B R H ><>S+ 0 0 2 -4,-1.9 5,-3.3 2,-0.2 3,-0.6 0.928 110.9 52.2 -66.5 -44.6 -35.0 32.5 46.0 812 394 B R H ><5S+ 0 0 110 -4,-2.5 3,-0.9 1,-0.2 -2,-0.2 0.897 109.8 49.1 -58.2 -43.0 -36.9 34.6 48.6 813 395 B R H 3<5S+ 0 0 94 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.702 113.9 46.7 -71.2 -20.2 -33.7 36.4 49.6 814 396 B T T <<5S- 0 0 46 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.298 124.4 -90.6-108.1 10.0 -32.9 37.2 46.0 815 397 B G T < 5S+ 0 0 40 -3,-0.9 -3,-0.2 -4,-0.5 -304,-0.1 0.532 88.2 116.7 96.8 6.9 -36.2 38.5 44.7 816 398 B G < - 0 0 0 -5,-3.3 2,-0.4 -6,-0.2 -1,-0.3 -0.229 68.3 -82.6 -97.1-170.9 -37.6 35.2 43.4 817 399 B A - 0 0 0 -308,-2.4 -5,-0.1 1,-0.1 -6,-0.1 -0.783 17.8-140.5-100.4 137.6 -40.6 33.1 44.3 818 400 B V S S+ 0 0 12 -2,-0.4 -1,-0.1 1,-0.3 -7,-0.1 0.906 108.7 23.5 -56.6 -43.6 -40.7 30.6 47.2 819 401 B D S > S- 0 0 48 1,-0.2 4,-2.4 -3,-0.1 -1,-0.3 -0.866 80.2-171.6-126.3 93.0 -42.7 28.3 44.9 820 402 B P H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.904 82.0 41.8 -50.6 -56.9 -41.8 29.3 41.3 821 403 B V H > S+ 0 0 6 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.910 114.5 51.4 -64.6 -40.8 -44.3 27.2 39.4 822 404 B A H > S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.924 114.1 45.0 -61.0 -42.4 -47.2 27.9 41.8 823 405 B T H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.897 110.8 53.6 -67.2 -41.3 -46.4 31.6 41.5 824 406 B Y H X>S+ 0 0 3 -4,-2.7 5,-1.0 -5,-0.2 4,-0.8 0.915 111.9 45.2 -59.2 -44.9 -46.1 31.4 37.7 825 407 B R H ><5S+ 0 0 95 -4,-2.6 3,-0.7 1,-0.2 -2,-0.2 0.898 111.1 52.3 -68.2 -39.4 -49.5 29.8 37.5 826 408 B A H 3<5S+ 0 0 55 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.842 104.1 58.5 -65.5 -32.0 -51.1 32.2 39.9 827 409 B S H 3<5S- 0 0 35 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.747 98.7-138.6 -69.4 -24.6 -49.8 35.1 37.8 828 410 B G T < + 0 0 4 -5,-1.0 4,-2.5 1,-0.2 5,-0.3 0.907 66.4 53.9 -58.2 -45.7 -48.7 34.7 32.6 830 412 B R H > S+ 0 0 36 -6,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.924 110.0 47.1 -56.6 -46.0 -49.3 31.9 30.0 831 413 B A H > S+ 0 0 69 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.851 110.8 55.6 -63.2 -34.1 -52.9 33.2 29.5 832 414 B R H X S+ 0 0 93 -4,-1.8 4,-1.1 2,-0.2 3,-0.4 0.942 110.9 40.0 -64.8 -51.0 -51.5 36.7 29.2 833 415 B V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.799 109.5 62.3 -70.3 -25.8 -49.0 35.9 26.4 834 416 B A H < S+ 0 0 31 -4,-1.9 -343,-0.3 -5,-0.3 -1,-0.2 0.844 105.4 46.6 -66.4 -32.5 -51.6 33.7 24.7 835 417 B A H < S+ 0 0 92 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.783 115.6 46.2 -78.2 -27.4 -53.8 36.8 24.3 836 418 B E H < S+ 0 0 109 -4,-1.1 -2,-0.2 -5,-0.1 -1,-0.2 0.747 111.3 55.7 -85.1 -27.1 -50.9 38.8 23.0 837 419 B R S < S- 0 0 14 -4,-2.3 2,-0.4 -5,-0.1 -346,-0.4 -0.919 81.7-129.3-113.9 131.6 -49.7 36.1 20.5 838 420 B P 0 0 108 0, 0.0 -3,-0.1 0, 0.0 -2,-0.0 -0.649 360.0 360.0 -81.1 128.7 -51.8 34.5 17.8 839 421 B A 0 0 127 -2,-0.4 -5,-0.0 -5,-0.2 -350,-0.0 0.904 360.0 360.0 -62.2 360.0 -51.7 30.7 17.8 840 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 841 4 C F 0 0 165 0, 0.0 4,-0.1 0, 0.0 83,-0.1 0.000 360.0 360.0 360.0 106.5 -28.9 -13.3 69.7 842 5 C R + 0 0 34 114,-0.1 2,-0.5 1,-0.1 82,-0.1 0.859 360.0 48.5 -54.8 -38.0 -26.0 -13.1 67.2 843 6 C I S S- 0 0 1 81,-0.0 -1,-0.1 404,-0.0 400,-0.1 -0.921 102.6-108.1-108.8 128.7 -25.5 -9.5 68.3 844 7 C A >> - 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