==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 09-OCT-03 1V29 . COMPND 2 MOLECULE: NITRILE HYDRATASE A CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SMITHII; . AUTHOR S.HOURAI,M.MIKI,Y.TAKASHIMA,S.MITSUDA,K.YANAGI . 432 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19645.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 6.7 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 . 1 0.2 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 . 28 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 2 2 2 1 2 1 1 0 1 2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 0 1 2 0 0 0 2 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 . 1 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 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 15 A D > 0 0 110 0, 0.0 3,-0.5 0, 0.0 6,-0.2 0.000 360.0 360.0 360.0 -54.1 43.7 116.7 76.8 2 16 A P T 3 + 0 0 111 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.708 360.0 37.5 -69.2 -19.1 41.3 115.2 79.4 3 17 A R T 3 S+ 0 0 161 1,-0.2 3,-0.2 2,-0.1 0, 0.0 0.416 115.3 58.3-108.3 -2.2 39.6 118.6 79.7 4 18 A F X + 0 0 82 -3,-0.5 3,-1.1 1,-0.1 4,-0.3 -0.380 56.1 138.1-124.0 53.1 39.9 119.2 75.9 5 19 A P G > + 0 0 69 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 0.877 69.7 62.9 -64.5 -38.8 38.1 116.3 74.2 6 20 A H G 3 S+ 0 0 101 1,-0.3 263,-0.2 -3,-0.2 -2,-0.1 0.627 90.7 69.0 -62.9 -13.5 36.4 118.5 71.7 7 21 A H G < S+ 0 0 108 -3,-1.1 -1,-0.3 -6,-0.2 -3,-0.0 0.695 90.6 71.4 -77.9 -18.3 39.8 119.5 70.4 8 22 A H S < S- 0 0 88 -3,-1.9 2,-0.2 -4,-0.3 262,-0.1 -0.864 70.7-155.9-107.3 120.7 40.3 116.0 69.0 9 23 A P - 0 0 59 0, 0.0 261,-0.1 0, 0.0 3,-0.1 -0.624 29.6-100.9 -90.4 151.5 38.4 114.8 66.0 10 24 A R - 0 0 98 -2,-0.2 5,-0.1 1,-0.1 2,-0.0 -0.462 46.4-106.1 -69.1 141.1 37.7 111.2 65.2 11 25 A P >> - 0 0 73 0, 0.0 3,-1.5 0, 0.0 4,-0.9 -0.324 23.4-113.7 -66.4 150.3 40.0 109.8 62.5 12 26 A Q H 3> S+ 0 0 96 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.765 116.5 62.8 -55.8 -29.0 38.7 109.1 59.0 13 27 A S H 3> S+ 0 0 60 1,-0.2 4,-3.0 2,-0.2 -1,-0.3 0.818 93.6 62.7 -66.8 -32.6 39.3 105.4 59.6 14 28 A F H <> S+ 0 0 27 -3,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.934 103.8 46.6 -57.8 -49.5 36.7 105.5 62.4 15 29 A W H X S+ 0 0 4 -4,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.885 113.1 49.3 -62.1 -40.4 33.9 106.5 60.0 16 30 A E H X S+ 0 0 58 -4,-1.5 4,-1.8 1,-0.2 -2,-0.2 0.930 112.4 47.6 -63.7 -46.2 35.0 103.8 57.5 17 31 A A H X S+ 0 0 2 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.850 110.3 54.0 -63.3 -33.8 35.0 101.2 60.3 18 32 A R H X S+ 0 0 19 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.894 104.5 52.5 -68.9 -40.6 31.7 102.4 61.4 19 33 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.913 113.0 44.9 -61.3 -43.1 30.0 102.0 58.0 20 34 A K H X S+ 0 0 38 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.904 110.7 53.5 -67.0 -42.7 31.3 98.3 57.9 21 35 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.907 111.5 47.4 -58.2 -41.0 30.2 97.7 61.4 22 36 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.923 110.4 51.6 -66.3 -45.1 26.8 99.0 60.4 23 37 A E H X S+ 0 0 43 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.934 112.8 43.8 -58.4 -50.7 26.6 96.8 57.3 24 38 A S H X S+ 0 0 7 -4,-2.7 4,-3.9 2,-0.2 5,-0.3 0.959 114.0 50.8 -62.0 -49.7 27.5 93.6 59.0 25 39 A L H X S+ 0 0 2 -4,-2.1 4,-1.8 -5,-0.3 -2,-0.2 0.915 112.6 45.1 -53.9 -48.7 25.1 94.3 61.9 26 40 A L H <>S+ 0 0 0 -4,-2.7 5,-3.2 2,-0.2 6,-1.3 0.866 118.9 43.0 -65.2 -36.7 22.2 95.1 59.7 27 41 A I H ><5S+ 0 0 0 -4,-2.1 3,-2.7 -5,-0.3 -2,-0.2 0.952 111.2 53.2 -72.5 -51.5 22.9 92.0 57.5 28 42 A E H 3<5S+ 0 0 83 -4,-3.9 -2,-0.2 1,-0.3 -1,-0.2 0.831 110.8 48.1 -51.2 -37.5 23.6 89.7 60.4 29 43 A K T 3<5S- 0 0 77 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.355 114.8-119.8 -87.5 6.3 20.3 90.6 61.9 30 44 A R T < 5S+ 0 0 112 -3,-2.7 -3,-0.2 2,-0.2 -2,-0.1 0.829 80.2 121.3 58.7 35.7 18.6 90.1 58.5 31 45 A L S - 0 0 0 -2,-0.3 4,-1.2 286,-0.2 3,-0.3 -0.466 17.3-128.1 -87.6 159.6 20.2 92.5 52.2 34 48 A S H > S+ 0 0 10 283,-3.3 4,-1.1 1,-0.2 284,-0.2 0.803 109.1 56.0 -75.3 -30.6 23.4 92.9 50.2 35 49 A D H > S+ 0 0 25 282,-0.5 4,-1.2 1,-0.2 -1,-0.2 0.687 106.0 53.0 -75.6 -15.9 21.6 92.9 46.9 36 50 A A H > S+ 0 0 1 -3,-0.3 4,-1.4 2,-0.2 -2,-0.2 0.844 105.4 52.7 -83.7 -36.8 19.5 95.9 48.1 37 51 A I H X S+ 0 0 8 -4,-1.2 4,-1.3 1,-0.2 -2,-0.2 0.786 112.1 47.2 -67.3 -27.5 22.7 97.9 49.0 38 52 A E H X S+ 0 0 91 -4,-1.1 4,-2.8 2,-0.2 5,-0.3 0.839 101.9 62.0 -82.4 -36.9 23.9 97.3 45.5 39 53 A R H X S+ 0 0 44 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.906 107.6 46.6 -54.6 -42.7 20.7 98.2 43.8 40 54 A V H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 5,-0.3 0.927 110.7 49.1 -66.6 -48.9 21.1 101.7 45.4 41 55 A I H X S+ 0 0 32 -4,-1.3 4,-1.8 1,-0.2 5,-0.3 0.926 113.1 49.1 -58.1 -43.4 24.7 102.2 44.4 42 56 A K H X>S+ 0 0 109 -4,-2.8 4,-1.6 1,-0.2 5,-0.8 0.876 111.5 50.3 -62.7 -39.3 23.9 101.2 40.9 43 57 A H H <>S+ 0 0 11 -4,-1.8 5,-1.2 -5,-0.3 -1,-0.2 0.826 118.4 34.5 -72.0 -33.8 21.0 103.6 40.8 44 58 A Y H <5S+ 0 0 2 -4,-2.2 75,-0.4 3,-0.2 -2,-0.2 0.607 125.5 39.8 -97.6 -12.3 22.8 106.7 42.0 45 59 A E H <5S+ 0 0 42 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.2 0.655 134.3 13.2-108.5 -19.8 26.2 106.0 40.4 46 60 A H T <5S+ 0 0 125 -4,-1.6 -3,-0.2 -5,-0.3 -4,-0.1 0.505 126.7 46.6-132.4 -14.1 25.2 104.6 37.0 47 61 A E T - 0 0 13 -2,-0.3 3,-1.8 66,-0.2 69,-0.4 -0.978 66.6 -81.9-173.1 169.0 22.9 111.9 36.1 50 64 A P T 3> S+ 0 0 34 0, 0.0 4,-2.0 0, 0.0 68,-0.1 0.642 108.2 86.5 -58.0 -13.6 22.8 115.5 34.8 51 65 A M H 3> S+ 0 0 145 1,-0.2 4,-1.4 2,-0.2 66,-0.1 0.846 82.4 58.0 -56.5 -35.8 21.9 114.0 31.5 52 66 A N H <> S+ 0 0 30 -3,-1.8 4,-1.4 1,-0.2 3,-0.4 0.947 107.5 43.1 -61.7 -52.5 18.2 114.0 32.5 53 67 A G H > S+ 0 0 0 63,-2.0 4,-2.4 -4,-0.4 -1,-0.2 0.866 107.5 63.3 -62.3 -34.9 18.0 117.7 33.2 54 68 A A H X S+ 0 0 6 -4,-2.0 4,-2.1 62,-0.3 -1,-0.2 0.878 101.5 50.0 -57.4 -40.1 19.9 118.4 30.0 55 69 A K H X S+ 0 0 94 -4,-1.4 4,-2.3 -3,-0.4 -1,-0.2 0.879 108.4 52.7 -67.2 -37.8 17.1 116.8 27.9 56 70 A V H X S+ 0 0 0 -4,-1.4 4,-2.1 1,-0.2 -2,-0.2 0.924 110.9 47.2 -62.9 -44.3 14.5 119.0 29.7 57 71 A V H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.896 112.4 50.0 -63.5 -41.1 16.5 122.1 28.9 58 72 A A H < S+ 0 0 0 -4,-2.1 4,-0.4 2,-0.2 -1,-0.2 0.870 110.8 48.5 -66.3 -38.8 17.0 121.0 25.3 59 73 A K H >X S+ 0 0 64 -4,-2.3 4,-1.0 1,-0.2 3,-0.8 0.896 113.9 45.8 -69.4 -39.7 13.3 120.3 24.8 60 74 A A H 3< S+ 0 0 4 -4,-2.1 7,-0.2 1,-0.2 -2,-0.2 0.800 106.9 60.2 -71.9 -28.7 12.3 123.7 26.3 61 75 A W T 3< S+ 0 0 25 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.639 118.2 30.0 -72.1 -14.0 15.0 125.3 24.2 62 76 A T T <4 S+ 0 0 56 -3,-0.8 -2,-0.2 -4,-0.4 -1,-0.2 0.419 116.0 56.6-125.0 -1.7 13.2 124.1 21.1 63 77 A D X - 0 0 56 -4,-1.0 4,-2.7 1,-0.1 5,-0.2 -0.803 54.1-170.5-138.1 94.7 9.5 123.9 22.1 64 78 A P H > S+ 0 0 91 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.821 91.3 52.9 -51.2 -36.4 7.9 127.2 23.4 65 79 A E H > S+ 0 0 150 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.949 109.7 46.8 -67.8 -46.6 4.8 125.3 24.4 66 80 A F H > S+ 0 0 10 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.948 110.5 53.7 -58.5 -48.9 6.8 122.8 26.5 67 81 A K H X S+ 0 0 63 -4,-2.7 4,-2.4 -8,-0.2 -1,-0.2 0.912 110.3 46.4 -51.5 -49.1 8.8 125.6 28.1 68 82 A Q H X S+ 0 0 119 -4,-2.0 4,-2.3 2,-0.2 5,-0.3 0.961 113.1 48.4 -59.1 -53.2 5.6 127.4 29.2 69 83 A R H X S+ 0 0 112 -4,-2.6 4,-2.2 1,-0.2 8,-0.3 0.880 112.8 51.6 -53.1 -40.2 4.1 124.2 30.5 70 84 A L H < S+ 0 0 0 -4,-3.0 23,-0.3 -5,-0.2 -1,-0.2 0.882 111.5 43.7 -66.1 -42.9 7.4 123.5 32.3 71 85 A L H < S+ 0 0 59 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.791 119.5 41.9 -75.6 -28.6 7.6 126.9 34.0 72 86 A E H < S+ 0 0 163 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.2 0.943 134.8 10.9 -83.8 -54.6 3.9 127.1 35.1 73 87 A D S X S+ 0 0 80 -4,-2.2 4,-1.9 -5,-0.3 3,-0.3 -0.615 71.4 160.6-128.1 73.4 3.3 123.5 36.3 74 88 A P H > S+ 0 0 5 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.838 70.3 61.0 -60.4 -39.9 6.8 121.9 36.4 75 89 A E H > S+ 0 0 45 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.907 109.2 41.8 -58.5 -42.9 5.7 119.1 38.8 76 90 A T H > S+ 0 0 60 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.950 114.5 50.3 -69.5 -49.5 3.2 117.7 36.3 77 91 A V H X S+ 0 0 2 -4,-1.9 4,-1.5 -8,-0.3 -2,-0.2 0.927 112.2 47.5 -54.5 -49.3 5.4 118.1 33.2 78 92 A L H X>S+ 0 0 5 -4,-2.8 5,-1.5 1,-0.2 4,-1.2 0.878 107.3 56.7 -62.4 -38.0 8.4 116.4 34.9 79 93 A R H <5S+ 0 0 121 -4,-1.6 3,-0.3 -5,-0.3 -1,-0.2 0.889 105.9 51.0 -61.1 -38.9 6.1 113.5 36.1 80 94 A E H <5S+ 0 0 130 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.860 108.9 50.7 -66.6 -35.6 5.1 112.9 32.5 81 95 A L H <5S- 0 0 64 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.709 114.1-120.9 -75.1 -18.5 8.7 112.7 31.4 82 96 A G T <5S+ 0 0 52 -4,-1.2 2,-1.9 -3,-0.3 -3,-0.2 0.486 71.3 133.3 93.1 2.6 9.4 110.3 34.2 83 97 A Y < + 0 0 42 -5,-1.5 2,-0.3 -31,-0.1 -1,-0.1 -0.485 41.4 116.2 -86.0 66.7 12.0 112.4 35.9 84 98 A F + 0 0 46 -2,-1.9 2,-0.3 -5,-0.1 5,-0.2 -0.912 30.6 98.4-131.9 156.3 10.5 111.8 39.3 85 99 A G > - 0 0 0 -2,-0.3 3,-2.0 3,-0.2 246,-0.2 -0.948 65.7 -8.4 156.0-175.7 11.7 110.1 42.5 86 100 A L T 3 S+ 0 0 5 244,-1.8 244,-0.1 -2,-0.3 28,-0.1 -0.187 130.0 5.7 -49.4 135.4 13.3 110.2 45.9 87 101 A Q T 3 S+ 0 0 7 27,-0.1 27,-0.5 1,-0.1 -1,-0.3 0.776 124.1 73.7 55.2 29.7 14.5 113.8 46.6 88 102 A G < + 0 0 3 -3,-2.0 -3,-0.2 25,-0.2 3,-0.2 0.071 55.8 111.9-153.0 22.1 12.9 114.9 43.4 89 103 A E S S+ 0 0 6 1,-0.2 2,-0.5 -5,-0.2 74,-0.1 0.875 84.2 31.2 -70.4 -38.1 9.2 114.8 44.3 90 104 A H S S+ 0 0 9 72,-0.4 74,-2.9 2,-0.0 2,-0.4 -0.946 75.5 169.7-127.0 111.5 8.7 118.6 44.2 91 105 A I E -a 164 0A 2 -2,-0.5 2,-0.4 72,-0.2 74,-0.2 -0.951 16.9-164.2-127.1 142.5 10.8 120.6 41.7 92 106 A R E -a 165 0A 46 72,-2.4 74,-2.5 -2,-0.4 2,-0.6 -0.969 13.2-145.0-122.0 138.3 10.6 124.2 40.5 93 107 A V E -a 166 0A 12 -2,-0.4 2,-0.5 -23,-0.3 74,-0.2 -0.911 11.5-162.5-108.0 117.8 12.4 125.5 37.4 94 108 A V E -a 167 0A 12 72,-2.7 74,-3.1 -2,-0.6 2,-0.4 -0.857 13.2-139.8-100.8 131.7 13.8 129.0 37.5 95 109 A E E -a 168 0A 65 -2,-0.5 2,-0.3 72,-0.2 72,-0.1 -0.744 4.2-139.0 -97.2 135.1 14.6 130.7 34.2 96 110 A N + 0 0 7 72,-2.4 2,-0.3 -2,-0.4 5,-0.2 -0.649 26.0 179.4 -86.3 144.7 17.7 132.9 33.5 97 111 A T - 0 0 50 3,-3.0 3,-0.2 -2,-0.3 73,-0.1 -0.795 47.7 -89.8-134.3 177.4 17.1 136.0 31.4 98 112 A D S S+ 0 0 127 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.760 130.6 30.6 -63.1 -22.0 19.3 138.8 30.1 99 113 A T S S+ 0 0 89 1,-0.1 54,-2.5 53,-0.1 2,-0.4 0.491 118.0 59.6-113.3 -8.1 18.5 140.8 33.3 100 114 A V E -b 153 0B 14 52,-0.2 -3,-3.0 -3,-0.2 2,-0.4 -0.982 55.8-174.1-129.3 133.5 18.0 137.9 35.8 101 115 A H E -b 154 0B 3 52,-2.8 54,-3.3 -2,-0.4 2,-0.4 -0.983 10.7-153.9-124.9 136.0 20.4 135.2 36.9 102 116 A N E +b 155 0B 2 -2,-0.4 2,-0.3 52,-0.2 54,-0.2 -0.859 13.7 175.4-113.4 143.2 19.5 132.2 39.1 103 117 A V E -b 156 0B 0 52,-2.3 54,-2.8 -2,-0.4 2,-0.2 -0.972 14.3-153.0-146.5 126.7 21.7 130.1 41.4 104 118 A V E +b 157 0B 5 89,-2.1 2,-0.3 -2,-0.3 54,-0.2 -0.649 20.9 156.4 -99.8 157.8 20.6 127.4 43.8 105 119 A V E -b 158 0B 0 52,-2.3 54,-3.2 -2,-0.2 2,-0.2 -0.961 38.0-134.0-165.6 172.4 22.1 126.1 47.0 106 120 A C - 0 0 0 18,-0.3 3,-0.2 -2,-0.3 24,-0.1 -0.741 21.3-179.8-140.2 83.9 21.4 124.3 50.3 107 121 A T S S+ 0 0 0 -2,-0.2 104,-0.7 1,-0.2 -1,-0.1 0.832 81.1 49.0 -56.5 -37.0 23.1 126.3 53.0 108 122 A L S S- 0 0 4 102,-0.2 -1,-0.2 103,-0.1 52,-0.1 0.843 135.6 -29.6 -75.1 -37.7 21.9 123.9 55.8 109 123 A C S S- 0 0 28 -3,-0.2 -3,-0.2 50,-0.1 21,-0.1 0.184 85.3 -77.3-141.8 -91.5 23.0 120.6 54.2 110 124 A S + 0 0 11 49,-0.1 -3,-0.1 -5,-0.1 15,-0.1 0.217 49.4 176.1-176.3 24.4 23.2 119.8 50.4 111 125 A C + 0 0 8 48,-0.2 48,-0.2 2,-0.0 -2,-0.1 -0.140 11.9 165.0 -47.4 131.8 19.7 119.2 49.1 112 126 A Y - 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0 0 73 1,-0.1 4,-2.5 -59,-0.0 3,-0.7 -0.601 34.8-120.1 -76.8 140.3 30.3 117.4 67.4 268 64 B P H 3> S+ 0 0 84 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.898 113.3 51.0 -47.4 -47.8 31.5 120.5 65.6 269 65 B V H 3> S+ 0 0 41 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.855 111.9 47.4 -62.0 -33.5 35.0 119.1 65.1 270 66 B D H <> S+ 0 0 3 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.869 108.9 54.2 -73.9 -37.4 33.6 115.9 63.6 271 67 B Y H < S+ 0 0 12 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.879 114.8 39.5 -64.3 -37.7 31.3 117.7 61.3 272 68 B L H < S+ 0 0 92 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.773 123.9 38.9 -83.3 -27.5 34.2 119.8 59.8 273 69 B T H < S+ 0 0 62 -4,-1.5 -3,-0.2 -5,-0.2 -2,-0.2 0.910 97.2 77.0 -90.4 -49.8 36.7 116.9 59.7 274 70 B S S < S- 0 0 8 -4,-2.3 5,-0.1 -5,-0.2 -262,-0.0 -0.206 90.6-104.1 -57.9 155.8 34.8 113.8 58.7 275 71 B S >> - 0 0 31 -263,-0.1 3,-1.1 1,-0.1 4,-0.9 -0.089 37.6 -90.5 -73.4-179.1 34.0 113.7 55.0 276 72 B Y H >> S+ 0 0 32 1,-0.3 3,-1.4 2,-0.2 4,-0.9 0.954 130.8 47.2 -57.8 -50.2 30.6 114.4 53.5 277 73 B Y H 3> S+ 0 0 7 1,-0.3 4,-1.4 2,-0.2 -1,-0.3 0.534 98.4 72.6 -71.4 -2.5 29.6 110.7 53.7 278 74 B G H <> S+ 0 0 0 -3,-1.1 4,-2.1 2,-0.2 -1,-0.3 0.843 93.6 54.3 -75.8 -33.0 30.9 110.8 57.3 279 75 B H H S+ 0 0 2 -4,-1.9 6,-1.7 -5,-0.3 5,-1.4 0.851 113.6 44.4 -69.6 -32.4 19.4 103.2 64.8 289 85 B L H ><5S+ 0 0 56 -4,-1.9 3,-2.2 4,-0.2 -2,-0.2 0.958 113.0 50.8 -72.4 -52.7 20.6 103.6 68.4 290 86 B E H 3<5S+ 0 0 115 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.909 111.3 46.4 -49.7 -53.4 17.8 106.0 69.4 291 87 B T T 3<5S- 0 0 60 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.327 114.7-119.6 -75.3 10.1 15.0 103.8 68.0 292 88 B G T < 5S+ 0 0 58 -3,-2.2 -3,-0.2 2,-0.2 -2,-0.1 0.608 75.2 131.5 63.7 11.8 16.7 100.9 69.8 293 89 B V S - 0 0 82 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.613 18.5-128.1 -88.4 144.2 22.5 98.4 71.0 296 92 B E H > S+ 0 0 124 -2,-0.3 4,-2.1 1,-0.2 3,-0.4 0.941 110.2 40.3 -51.4 -59.6 25.2 100.9 72.0 297 93 B K H > S+ 0 0 127 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.852 111.3 61.4 -60.1 -35.7 27.8 98.3 73.2 298 94 B E H > S+ 0 0 53 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.897 108.7 40.1 -58.2 -43.9 26.8 96.1 70.2 299 95 B L H X S+ 0 0 2 -4,-2.0 4,-2.4 -3,-0.4 -1,-0.2 0.862 110.3 58.4 -75.4 -38.7 27.9 98.8 67.7 300 96 B E H X S+ 0 0 80 -4,-2.1 4,-2.3 -5,-0.2 5,-0.2 0.902 104.2 50.9 -59.0 -44.1 31.0 99.8 69.5 301 97 B D H X S+ 0 0 107 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.900 111.5 47.5 -62.5 -42.1 32.5 96.4 69.5 302 98 B R H X S+ 0 0 64 -4,-1.0 4,-2.6 2,-0.2 5,-0.2 0.929 110.1 52.2 -65.0 -45.9 32.0 96.0 65.7 303 99 B T H X S+ 0 0 3 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.949 112.2 45.5 -54.6 -51.4 33.4 99.4 65.0 304 100 B Q H >X S+ 0 0 118 -4,-2.3 4,-1.6 1,-0.2 3,-0.6 0.900 109.9 55.9 -59.1 -42.5 36.6 98.6 67.0 305 101 B A H 3X S+ 0 0 46 -4,-2.3 4,-2.2 1,-0.3 3,-0.3 0.923 108.6 46.3 -57.0 -46.9 36.8 95.2 65.3 306 102 B F H 3< S+ 0 0 10 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.652 108.4 55.8 -72.6 -15.7 36.8 96.7 61.8 307 103 B M H << S+ 0 0 75 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.769 108.7 49.3 -83.2 -26.4 39.4 99.2 62.9 308 104 B E H < S+ 0 0 153 -4,-1.6 -2,-0.2 -3,-0.3 -3,-0.1 0.947 132.4 11.1 -73.5 -52.6 41.6 96.4 64.0 309 105 B K >< + 0 0 122 -4,-2.2 3,-2.0 -5,-0.1 -1,-0.2 -0.724 66.2 177.2-133.2 82.6 41.3 94.3 60.8 310 106 B P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.640 77.4 68.2 -57.2 -20.2 39.6 96.4 58.0 311 107 B D T 3 + 0 0 137 2,-0.1 -5,-0.1 0, 0.0 -2,-0.0 0.559 68.5 128.9 -80.5 -8.3 40.1 93.5 55.5 312 108 B T < - 0 0 62 -3,-2.0 2,-0.1 -7,-0.1 -3,-0.0 -0.248 55.8-135.1 -51.2 123.8 37.5 91.4 57.4 313 109 B K - 0 0 181 1,-0.0 2,-0.4 3,-0.0 -1,-0.1 -0.482 12.2-131.9 -82.6 155.3 35.0 90.1 54.9 314 110 B I - 0 0 49 -2,-0.1 2,-0.3 1,-0.0 -1,-0.0 -0.871 24.3-104.3-111.4 141.8 31.3 90.1 55.6 315 111 B Q - 0 0 94 -2,-0.4 2,-0.3 1,-0.1 -288,-0.0 -0.442 39.2-134.4 -61.7 119.1 28.8 87.3 55.1 316 112 B R + 0 0 130 -2,-0.3 2,-0.3 -283,-0.0 -1,-0.1 -0.584 30.5 172.5 -79.6 139.8 26.9 88.1 52.0 317 113 B W - 0 0 58 -2,-0.3 -283,-3.3 -285,-0.1 -282,-0.5 -0.993 4.9-177.1-145.7 142.3 23.1 87.6 52.2 318 114 B E + 0 0 106 -2,-0.3 3,-0.0 -285,-0.2 -286,-0.0 -0.946 18.2 168.5-144.1 163.1 20.3 88.5 49.7 319 115 B N >> - 0 0 32 -2,-0.3 4,-1.2 1,-0.0 3,-0.9 -0.701 29.2-142.7-173.0 117.4 16.6 88.5 49.0 320 116 B P H 3> S+ 0 0 104 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.637 93.7 78.5 -58.6 -14.8 14.8 90.3 46.1 321 117 B K H 3> S+ 0 0 163 2,-0.2 4,-1.1 1,-0.2 3,-0.2 0.955 98.7 37.2 -62.3 -52.0 12.0 91.1 48.5 322 118 B L H <> S+ 0 0 23 -3,-0.9 4,-2.5 1,-0.2 3,-0.3 0.888 111.9 60.8 -66.6 -39.2 13.8 94.0 50.2 323 119 B V H X S+ 0 0 21 -4,-1.2 4,-1.9 1,-0.3 -1,-0.2 0.867 103.0 51.6 -55.8 -36.4 15.3 95.0 46.9 324 120 B K H X S+ 0 0 123 -4,-1.8 4,-1.5 2,-0.2 -1,-0.3 0.855 108.6 51.6 -70.0 -32.9 11.8 95.5 45.6 325 121 B V H X S+ 0 0 53 -4,-1.1 4,-1.7 -3,-0.3 -2,-0.2 0.935 108.3 50.1 -67.8 -46.9 11.0 97.7 48.6 326 122 B V H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.889 109.2 52.2 -59.1 -40.9 14.1 99.9 48.1 327 123 B E H X S+ 0 0 38 -4,-1.9 4,-1.9 -5,-0.2 5,-0.3 0.883 104.0 57.7 -64.3 -36.9 13.1 100.4 44.4 328 124 B K H X S+ 0 0 95 -4,-1.5 4,-2.5 1,-0.2 5,-0.4 0.928 109.7 44.3 -57.1 -47.5 9.7 101.5 45.5 329 125 B A H X S+ 0 0 17 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.897 111.6 52.3 -65.3 -43.7 11.1 104.3 47.6 330 126 B L H < S+ 0 0 4 -4,-2.2 -244,-1.8 1,-0.2 -1,-0.2 0.814 120.5 33.0 -64.3 -31.8 13.6 105.4 45.0 331 127 B L H < S+ 0 0 96 -4,-1.9 -2,-0.2 -246,-0.2 -1,-0.2 0.750 125.1 39.1 -98.6 -28.2 11.0 105.8 42.3 332 128 B E H < S- 0 0 127 -4,-2.5 3,-0.3 -5,-0.3 -3,-0.2 0.730 92.6-162.3 -93.1 -25.3 7.9 106.8 44.3 333 129 B G < - 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