==== 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 LYASE 14-JUN-06 2IVQ . COMPND 2 MOLECULE: CYANATE HYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.GUILLOTON,M.A.WALSH,A.JOACHIMIAK,P.M.ANDERSON . 1560 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48847.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1077 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 190 12.2 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 . 10 0.6 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 . 112 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 566 36.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 46 2.9 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 1 9 7 0 13 0 6 4 0 0 0 0 1 8 1 0 0 0 0 0 10 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 5 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 5 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 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 1 A M 0 0 87 0, 0.0 1526,-0.1 0, 0.0 1281,-0.1 0.000 360.0 360.0 360.0 135.1 29.5 19.5 -17.1 2 2 A I - 0 0 51 1525,-0.2 2,-0.3 1524,-0.1 75,-0.1 -0.315 360.0-168.7 -55.9 134.6 26.5 18.9 -14.8 3 3 A Q - 0 0 15 73,-0.3 75,-2.0 1281,-0.1 2,-0.3 -0.940 2.0-160.2-129.3 149.3 26.0 15.3 -13.8 4 4 A S B -a 78 0A 5 -2,-0.3 2,-0.2 73,-0.2 1275,-0.1 -0.945 12.4-127.2-139.2 154.4 22.9 13.7 -12.1 5 5 A Q - 0 0 4 73,-2.8 76,-0.1 -2,-0.3 3,-0.1 -0.663 13.1-177.3 -96.0 154.9 21.8 10.7 -10.1 6 6 A I S S+ 0 0 20 -2,-0.2 2,-0.4 1,-0.2 -1,-0.1 0.511 74.7 55.5-124.0 -13.1 18.8 8.3 -10.8 7 7 A N >> - 0 0 41 1,-0.1 3,-1.3 1261,-0.1 4,-0.5 -0.970 66.2-155.3-128.5 112.6 19.1 6.0 -7.8 8 8 A R H 3> S+ 0 0 31 -2,-0.4 4,-1.8 1,-0.2 5,-0.2 0.661 82.6 76.8 -62.7 -21.8 19.0 7.5 -4.3 9 9 A N H 3> S+ 0 0 81 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.781 86.1 60.8 -64.3 -30.5 20.9 4.6 -2.6 10 10 A I H <> S+ 0 0 54 -3,-1.3 4,-1.9 1,-0.2 -1,-0.2 0.991 113.2 35.7 -60.4 -57.1 24.3 5.7 -4.0 11 11 A R H X S+ 0 0 5 -4,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.767 115.8 55.0 -66.9 -28.1 24.2 9.1 -2.2 12 12 A L H X S+ 0 0 32 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.870 107.0 50.4 -75.9 -37.5 22.4 7.7 0.8 13 13 A D H X S+ 0 0 98 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.927 111.4 49.1 -55.4 -46.9 25.2 5.1 1.2 14 14 A L H X S+ 0 0 12 -4,-1.9 4,-3.2 1,-0.2 -2,-0.2 0.882 106.2 57.7 -59.4 -41.5 27.7 8.0 1.0 15 15 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.892 106.2 47.9 -56.5 -42.4 25.6 9.8 3.6 16 16 A D H X S+ 0 0 20 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.900 111.5 50.0 -66.4 -42.1 26.1 6.9 6.0 17 17 A A H >X S+ 0 0 55 -4,-1.9 4,-2.2 1,-0.2 3,-0.5 0.950 111.3 51.1 -56.6 -46.8 29.9 6.9 5.3 18 18 A I H 3X S+ 0 0 0 -4,-3.2 4,-3.0 1,-0.2 -2,-0.2 0.862 108.2 50.0 -58.7 -43.2 29.9 10.6 5.9 19 19 A L H 3X S+ 0 0 3 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.770 110.0 50.4 -69.7 -29.3 28.1 10.4 9.2 20 20 A L H S+ 0 0 1 -4,-3.0 5,-2.6 1,-0.2 -1,-0.2 0.808 112.1 45.5 -45.7 -40.5 31.8 12.8 11.1 23 23 A A H ><5S+ 0 0 6 -4,-1.3 3,-0.7 3,-0.2 -2,-0.2 0.882 110.5 51.8 -76.4 -43.0 31.2 10.8 14.3 24 24 A K H 3<5S+ 0 0 105 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.936 115.9 42.0 -59.2 -44.1 34.8 9.5 14.5 25 25 A K T 3<5S- 0 0 86 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.494 108.4-130.0 -81.6 -2.0 36.1 13.0 14.1 26 26 A D T < 5 + 0 0 88 -3,-0.7 -3,-0.2 -5,-0.2 2,-0.1 0.866 49.6 162.9 54.8 45.1 33.5 14.3 16.5 27 27 A L < - 0 0 33 -5,-2.6 2,-0.3 -6,-0.1 -1,-0.2 -0.458 33.6-137.2 -92.9 158.3 32.3 17.1 14.2 28 28 A S > - 0 0 12 -2,-0.1 4,-1.7 1,-0.1 5,-0.1 -0.691 24.1-121.4-102.7 162.4 29.2 19.3 14.1 29 29 A F H > S+ 0 0 3 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.810 116.1 60.6 -69.9 -37.2 27.3 20.2 10.9 30 30 A A H > S+ 0 0 35 2,-0.2 4,-1.5 1,-0.2 -1,-0.1 0.951 107.0 45.3 -49.2 -53.2 28.0 23.9 11.9 31 31 A E H 4 S+ 0 0 83 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.875 112.0 50.6 -59.8 -43.9 31.8 23.1 11.6 32 32 A I H < S+ 0 0 1 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.891 111.3 47.8 -65.4 -39.8 31.4 21.2 8.3 33 33 A A H >< S+ 0 0 10 -4,-2.3 3,-1.2 -5,-0.1 5,-0.4 0.687 88.2 111.2 -73.1 -25.7 29.4 24.1 6.8 34 34 A D T 3< S+ 0 0 108 -4,-1.5 5,-0.0 1,-0.2 -3,-0.0 -0.367 83.2 16.4 -46.5 116.1 32.1 26.6 8.1 35 35 A G T 3 S+ 0 0 67 -2,-0.2 -1,-0.2 3,-0.1 25,-0.1 0.724 99.6 96.2 90.9 24.3 34.0 28.0 5.1 36 36 A T S < S- 0 0 26 -3,-1.2 21,-0.1 2,-0.2 -2,-0.1 0.592 82.4-129.1-110.3 -21.7 31.6 27.1 2.3 37 37 A G S S+ 0 0 84 -4,-0.3 2,-0.3 1,-0.3 -3,-0.1 0.295 76.3 111.0 82.5 -6.3 29.5 30.3 1.9 38 38 A L S S- 0 0 29 -5,-0.4 -1,-0.3 1,-0.1 -2,-0.2 -0.753 75.7-102.6-114.5 141.8 26.4 28.0 2.1 39 39 A A > - 0 0 38 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.214 31.2-115.3 -64.5 152.1 23.8 27.8 4.9 40 40 A E H > S+ 0 0 45 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.880 116.3 51.2 -47.7 -52.9 24.0 25.0 7.4 41 41 A A H > S+ 0 0 6 87,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.847 111.1 48.6 -56.4 -39.2 20.7 23.5 6.2 42 42 A F H > S+ 0 0 4 2,-0.2 4,-1.7 -3,-0.2 -2,-0.2 0.933 114.9 44.0 -71.3 -42.5 21.8 23.6 2.6 43 43 A V H X S+ 0 0 0 -4,-2.8 4,-1.7 2,-0.2 -2,-0.2 0.882 113.1 51.2 -71.2 -34.9 25.2 21.9 3.4 44 44 A T H X S+ 0 0 0 -4,-2.9 4,-2.3 -5,-0.2 -1,-0.2 0.962 107.7 53.7 -65.2 -44.9 23.5 19.3 5.7 45 45 A A H <>S+ 0 0 0 -4,-2.0 5,-3.2 1,-0.3 6,-0.4 0.886 108.1 50.7 -55.5 -45.6 21.0 18.4 3.0 46 46 A A H ><5S+ 0 0 0 -4,-1.7 3,-1.5 4,-0.3 -1,-0.3 0.875 109.0 48.1 -61.9 -46.0 23.8 17.8 0.5 47 47 A L H 3<5S+ 0 0 1 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.879 111.2 52.7 -62.5 -36.0 25.7 15.5 2.8 48 48 A L T 3<5S- 0 0 0 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.154 126.9-103.2 -83.9 12.5 22.5 13.6 3.5 49 49 A G T < 5S+ 0 0 1 -3,-1.5 -3,-0.2 2,-0.2 31,-0.2 0.551 94.8 104.9 85.0 14.1 22.0 13.3 -0.3 50 50 A Q S - 0 0 65 0, 0.0 4,-2.6 0, 0.0 5,-0.2 -0.269 40.7 -99.3 -59.0 160.3 29.5 23.2 -5.9 55 55 A A H > S+ 0 0 31 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.897 121.0 50.7 -56.0 -45.6 33.1 21.8 -6.5 56 56 A D H > S+ 0 0 116 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.925 112.4 44.5 -60.0 -52.7 34.8 24.1 -4.0 57 57 A A H > S+ 0 0 5 1,-0.2 4,-2.6 2,-0.2 5,-0.4 0.930 111.3 56.1 -55.6 -44.2 32.4 23.3 -1.2 58 58 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.880 110.2 44.1 -56.3 -41.1 32.6 19.6 -2.1 59 59 A R H X S+ 0 0 134 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.878 114.1 51.9 -68.5 -37.8 36.5 19.6 -1.8 60 60 A L H X S+ 0 0 68 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.915 114.7 37.8 -68.4 -52.8 36.3 21.6 1.4 61 61 A V H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.858 114.9 59.2 -64.1 -37.6 33.8 19.3 3.3 62 62 A G H <>S+ 0 0 1 -4,-1.7 5,-3.2 -5,-0.4 -2,-0.2 0.813 105.1 46.8 -62.9 -34.3 35.6 16.3 1.7 63 63 A A H <5S+ 0 0 80 -4,-1.6 3,-0.5 3,-0.2 -1,-0.2 0.836 111.6 52.3 -74.2 -37.1 38.9 17.3 3.3 64 64 A K H <5S+ 0 0 69 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.871 118.2 36.0 -64.1 -36.8 37.3 17.8 6.6 65 65 A L T <5S- 0 0 1 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.336 109.2-121.9 -99.7 4.8 35.6 14.4 6.5 66 66 A D T 5 + 0 0 130 -3,-0.5 -3,-0.2 -4,-0.2 2,-0.2 0.890 48.8 174.7 51.4 49.1 38.6 12.7 4.8 67 67 A L < - 0 0 25 -5,-3.2 -1,-0.2 -6,-0.1 -2,-0.0 -0.527 29.4-116.8 -84.4 148.3 36.5 11.6 1.8 68 68 A D > - 0 0 95 -2,-0.2 4,-2.1 1,-0.1 5,-0.1 -0.173 33.9 -99.7 -75.6 178.9 37.9 9.9 -1.3 69 69 A E H > S+ 0 0 140 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.873 120.7 54.9 -75.5 -38.5 37.7 11.5 -4.7 70 70 A D H > S+ 0 0 60 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.924 110.5 48.1 -56.0 -47.5 34.8 9.5 -5.9 71 71 A S H > S+ 0 0 17 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.906 109.2 51.2 -58.3 -48.7 32.9 10.7 -2.9 72 72 A I H < S+ 0 0 15 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.920 114.7 46.0 -55.4 -45.5 33.9 14.3 -3.4 73 73 A L H >< S+ 0 0 39 -4,-2.6 3,-1.5 1,-0.2 4,-0.4 0.898 108.5 54.1 -63.2 -46.4 32.6 13.9 -7.0 74 74 A L H >< S+ 0 0 22 -4,-3.1 3,-1.9 1,-0.3 -2,-0.2 0.911 100.6 61.9 -55.7 -40.4 29.4 12.2 -5.9 75 75 A L T 3< S+ 0 0 0 -4,-2.4 -22,-2.7 1,-0.3 -1,-0.3 0.599 101.1 54.2 -62.0 -13.9 28.6 15.1 -3.6 76 76 A Q T < S+ 0 0 63 -3,-1.5 -73,-0.3 -4,-0.3 -1,-0.3 0.457 86.0 103.3 -97.2 -11.6 28.5 17.4 -6.7 77 77 A M S < S- 0 0 3 -3,-1.9 -73,-0.2 -4,-0.4 -24,-0.1 -0.427 83.8-110.2 -69.6 148.9 25.9 15.3 -8.6 78 78 A I B -a 4 0A 11 -75,-2.0 -73,-2.8 -26,-0.1 -1,-0.1 -0.748 50.1-124.3 -76.8 122.5 22.4 16.6 -8.7 79 79 A P - 0 0 0 0, 0.0 2,-1.0 0, 0.0 -29,-0.1 -0.150 8.5-119.2 -75.8 165.1 20.6 14.1 -6.5 80 80 A L - 0 0 19 -31,-0.2 -74,-0.1 -73,-0.1 2,-0.1 -0.918 52.5-143.6 -91.2 99.2 17.7 11.7 -6.8 81 81 A R + 0 0 4 -2,-1.0 493,-0.1 -76,-0.1 1265,-0.1 -0.341 54.5 101.9 -79.1 148.8 15.9 13.5 -4.1 82 82 A G - 0 0 0 491,-0.5 492,-0.2 492,-0.1 491,-0.1 0.176 32.0-175.9 136.2 100.3 13.6 11.8 -1.4 83 83 A C + 0 0 12 490,-2.1 2,-0.4 489,-0.1 490,-0.1 0.623 55.5 96.8 -92.2 -21.7 15.0 11.2 2.1 84 84 A I > - 0 0 5 1,-0.1 3,-0.6 489,-0.1 489,-0.0 -0.607 67.9-143.2 -77.6 124.3 12.0 9.3 3.6 85 85 A D T 3 S+ 0 0 111 -2,-0.4 -1,-0.1 1,-0.2 2,-0.1 0.915 89.3 3.1 -54.4 -48.7 12.5 5.5 3.5 86 86 A D T 3 S- 0 0 48 2,-0.3 2,-2.7 -3,-0.0 -1,-0.2 -0.525 106.7 -88.0-146.5 67.1 8.9 4.6 2.7 87 87 A R S < S+ 0 0 40 -3,-0.6 -3,-0.1 -2,-0.1 -2,-0.1 -0.157 113.2 56.8 63.2 -47.9 6.6 7.7 2.4 88 88 A I S S- 0 0 22 -2,-2.7 -2,-0.3 471,-0.0 2,-0.1 -0.973 88.9-123.4-117.0 126.8 5.7 8.2 6.0 89 89 A P - 0 0 11 0, 0.0 150,-0.1 0, 0.0 -5,-0.1 -0.421 14.7-164.1 -71.2 145.9 8.6 8.6 8.5 90 90 A T + 0 0 31 148,-0.2 150,-0.1 -2,-0.1 149,-0.1 0.681 64.5 95.7 -91.5 -26.6 8.9 6.2 11.5 91 91 A D S > S- 0 0 0 1,-0.1 4,-3.2 148,-0.1 5,-0.2 -0.515 73.9-138.3 -75.2 124.9 11.3 8.5 13.4 92 92 A P H > S+ 0 0 1 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.839 100.6 53.1 -53.3 -35.0 9.5 10.6 16.0 93 93 A T H 4 S+ 0 0 1 1,-0.2 4,-0.5 2,-0.2 499,-0.3 0.947 117.6 36.8 -66.0 -49.4 11.6 13.7 15.2 94 94 A M H >> S+ 0 0 11 1,-0.2 4,-1.2 2,-0.2 3,-0.8 0.841 110.6 63.1 -67.3 -39.3 10.9 13.5 11.5 95 95 A Y H 3X S+ 0 0 3 -4,-3.2 4,-2.4 1,-0.2 -1,-0.2 0.819 90.6 65.4 -60.3 -33.4 7.3 12.3 12.0 96 96 A K H 3X S+ 0 0 2 -4,-1.5 4,-1.7 -3,-0.3 -1,-0.2 0.823 99.2 52.9 -63.5 -31.1 6.2 15.5 13.8 97 97 A F H <> S+ 0 0 5 -3,-0.8 4,-1.5 -4,-0.5 -1,-0.2 0.899 109.2 49.6 -64.6 -43.9 6.7 17.6 10.6 98 98 A Y H X S+ 0 0 5 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.907 110.0 51.6 -57.9 -42.2 4.5 15.0 8.8 99 99 A E H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.830 100.9 59.9 -65.6 -34.9 1.9 15.4 11.6 100 100 A M H X S+ 0 0 8 -4,-1.7 4,-2.9 1,-0.2 -1,-0.2 0.912 107.5 48.9 -59.1 -38.6 2.0 19.2 11.2 101 101 A L H X S+ 0 0 14 -4,-1.5 4,-2.3 1,-0.2 5,-0.2 0.885 107.7 51.9 -64.5 -47.0 0.9 18.5 7.6 102 102 A Q H < S+ 0 0 2 -4,-1.8 452,-2.1 2,-0.2 451,-0.4 0.710 119.6 36.8 -58.3 -26.8 -1.9 16.1 8.7 103 103 A V H < S+ 0 0 6 -4,-1.6 -2,-0.2 450,-0.2 -3,-0.2 0.861 134.4 20.0 -92.1 -39.9 -3.2 18.8 11.1 104 104 A Y H X S+ 0 0 5 -4,-2.9 4,-2.9 -5,-0.2 5,-0.2 0.315 87.9 103.7-114.5 -0.6 -2.6 22.0 9.0 105 105 A G H X S+ 0 0 3 -4,-2.3 4,-1.9 1,-0.2 -1,-0.1 0.904 90.0 41.8 -56.6 -44.6 -2.2 20.9 5.4 106 106 A T H > S+ 0 0 4 -5,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.794 114.0 54.1 -74.7 -27.1 -5.7 22.1 4.4 107 107 A T H > S+ 0 0 2 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.903 107.3 50.4 -67.4 -44.2 -5.2 25.2 6.5 108 108 A L H X S+ 0 0 6 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.892 112.8 46.9 -61.6 -43.4 -2.0 26.0 4.6 109 109 A K H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.2 5,-0.2 0.977 112.8 48.1 -55.8 -62.7 -3.8 25.5 1.3 110 110 A A H X S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.853 116.3 43.6 -42.5 -49.7 -6.8 27.7 2.3 111 111 A L H X S+ 0 0 1 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.856 109.6 55.5 -76.4 -35.7 -4.6 30.5 3.6 112 112 A V H X>S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.3 5,-1.6 0.890 112.1 43.8 -59.6 -39.3 -2.2 30.4 0.7 113 113 A H H <5S+ 0 0 0 -4,-2.0 -2,-0.2 3,-0.2 -1,-0.2 0.894 115.2 49.2 -75.8 -39.8 -5.1 30.8 -1.8 114 114 A E H <5S+ 0 0 27 -4,-2.1 -2,-0.2 -5,-0.2 1301,-0.2 0.941 121.7 33.2 -58.8 -49.7 -6.7 33.5 0.4 115 115 A K H <5S+ 0 0 54 -4,-2.9 -2,-0.2 2,-0.1 -3,-0.2 0.799 140.3 9.9 -81.2 -36.9 -3.4 35.5 0.7 116 116 A F T <5S- 0 0 24 -4,-2.4 2,-0.3 -5,-0.3 -3,-0.2 0.740 99.1-125.1-109.7 -45.0 -1.7 34.9 -2.6 117 117 A G < - 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0 0 25 431,-2.5 4,-2.6 -2,-0.3 3,-0.3 -0.333 30.7-122.2 -70.2 144.1 16.3 1.1 33.2 197 40 B E H > S+ 0 0 43 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.814 114.1 55.7 -56.5 -36.5 16.4 -2.4 31.5 198 41 B A H > S+ 0 0 9 87,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.920 111.3 44.8 -59.0 -42.7 13.7 -1.1 29.1 199 42 B F H > S+ 0 0 3 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.935 114.3 45.2 -70.8 -52.1 15.9 1.8 28.1 200 43 B V H X S+ 0 0 1 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.904 113.9 51.1 -60.5 -40.8 19.2 -0.1 27.7 201 44 B T H X S+ 0 0 1 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.959 109.2 50.0 -59.1 -46.1 17.4 -2.9 25.7 202 45 B A H <>S+ 0 0 0 -4,-2.0 5,-3.5 1,-0.3 6,-0.6 0.858 109.8 52.7 -63.0 -36.3 15.8 -0.3 23.3 203 46 B A H ><5S+ 0 0 0 -4,-1.9 3,-1.6 4,-0.3 -1,-0.3 0.925 107.8 49.0 -65.1 -47.9 19.2 1.2 22.9 204 47 B L H 3<5S+ 0 0 1 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.870 110.9 53.0 -53.5 -40.2 20.8 -2.2 21.9 205 48 B L T 3<5S- 0 0 0 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.294 124.9-102.2 -86.9 9.1 17.9 -2.7 19.5 206 49 B G T < 5S+ 0 0 2 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.576 95.8 102.7 89.3 13.5 18.5 0.6 17.8 207 50 B Q S - 0 0 70 0, 0.0 4,-2.8 0, 0.0 5,-0.2 -0.286 40.3 -99.0 -66.0 163.5 25.7 7.7 27.0 212 55 B A H > S+ 0 0 31 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.869 120.8 50.1 -60.3 -37.8 29.4 7.0 26.5 213 56 B D H > S+ 0 0 122 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.894 114.0 44.5 -70.6 -42.7 30.0 5.2 29.8 214 57 B A H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 5,-0.5 0.919 111.6 54.6 -66.2 -41.5 27.0 2.9 29.4 215 58 B A H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.935 110.3 46.1 -59.4 -42.5 28.0 2.3 25.8 216 59 B R H X S+ 0 0 124 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.894 112.1 51.8 -65.9 -37.4 31.5 1.2 26.9 217 60 B L H X S+ 0 0 80 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.899 115.7 37.8 -65.2 -47.1 30.1 -1.0 29.7 218 61 B V H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 6,-0.2 0.849 114.1 59.3 -74.5 -38.7 27.7 -2.9 27.5 219 62 B G H X>S+ 0 0 1 -4,-2.4 5,-2.6 -5,-0.5 4,-0.7 0.950 107.6 44.4 -47.0 -52.5 30.4 -2.9 24.8 220 63 B A H ><5S+ 0 0 79 -4,-2.4 3,-0.5 3,-0.2 -2,-0.2 0.896 112.3 53.1 -62.5 -40.9 32.8 -4.7 27.2 221 64 B K H 3<5S+ 0 0 66 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.846 118.8 33.9 -62.4 -34.0 30.1 -7.2 28.2 222 65 B L H 3<5S- 0 0 2 -4,-2.0 -1,-0.2 -3,-0.2 -2,-0.2 0.288 109.4-120.1-107.3 -0.8 29.2 -8.1 24.6 223 66 B D T <<5 + 0 0 122 -4,-0.7 -3,-0.2 -3,-0.5 2,-0.2 0.894 49.1 174.7 62.4 49.6 32.8 -7.8 23.3 224 67 B L < - 0 0 23 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.0 -0.549 29.1-114.5 -91.8 151.2 31.9 -5.1 20.8 225 68 B D > - 0 0 102 -2,-0.2 4,-2.1 1,-0.1 3,-0.3 -0.216 34.4 -99.3 -75.9 172.4 34.5 -3.2 18.7 226 69 B E H > S+ 0 0 137 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.863 122.4 51.9 -68.1 -36.0 35.2 0.5 19.0 227 70 B D H > S+ 0 0 63 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.847 110.3 51.0 -68.0 -27.9 33.0 1.6 16.0 228 71 B S H > S+ 0 0 21 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.900 108.7 49.6 -72.5 -42.9 30.1 -0.5 17.5 229 72 B I H X S+ 0 0 9 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.897 113.1 48.9 -62.2 -40.0 30.5 1.2 20.9 230 73 B L H >X S+ 0 0 46 -4,-2.1 3,-1.7 1,-0.2 4,-0.6 0.940 107.9 52.8 -64.8 -48.9 30.5 4.6 19.0 231 74 B L H >< S+ 0 0 25 -4,-2.6 3,-1.2 1,-0.3 -2,-0.2 0.857 101.2 61.9 -51.7 -39.0 27.3 3.6 16.9 232 75 B L H 3< S+ 0 0 0 -4,-2.0 -22,-2.6 1,-0.2 -1,-0.3 0.741 101.5 53.8 -63.1 -18.7 25.6 2.8 20.2 233 76 B Q H << S+ 0 0 56 -3,-1.7 -73,-0.3 -4,-0.5 -1,-0.2 0.582 87.0 102.2 -90.6 -12.6 26.1 6.5 21.2 234 77 B M S << S- 0 0 2 -3,-1.2 -73,-0.2 -4,-0.6 -24,-0.2 -0.418 83.0-111.5 -69.3 145.7 24.5 7.9 18.0 235 78 B I B -e 161 0C 5 -75,-2.7 -73,-3.0 -2,-0.1 -1,-0.1 -0.692 48.0-127.1 -74.6 119.6 20.9 9.2 18.2 236 79 B P - 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