==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 05-APR-97 1AHJ . COMPND 2 MOLECULE: NITRILE HYDRATASE (SUBUNIT ALPHA); . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP. R312; . AUTHOR W.HUANG,G.SCHNEIDER,Y.LINDQVIST . 1640 8 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67804.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1078 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 6.4 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 . 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 . 138 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 199 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 423 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 48 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 8 7 8 4 9 11 5 3 4 4 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 PARALLEL BRIDGES PER LADDER . 7 0 8 3 0 1 4 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 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 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 10 A E 0 0 223 0, 0.0 2,-1.9 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -94.6 39.0 60.5 77.6 2 11 A N + 0 0 106 262,-0.0 2,-0.2 2,-0.0 0, 0.0 -0.320 360.0 162.8 -85.5 59.2 37.2 62.2 74.7 3 12 A A - 0 0 81 -2,-1.9 3,-0.1 1,-0.1 261,-0.1 -0.526 42.5-111.4 -81.3 141.9 35.6 59.0 73.3 4 13 A A - 0 0 65 -2,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.488 39.1-104.9 -70.8 139.1 32.6 59.2 70.9 5 14 A P - 0 0 46 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.375 38.1-104.5 -65.4 140.7 29.3 58.1 72.4 6 15 A A + 0 0 75 -3,-0.1 2,-0.3 -2,-0.1 294,-0.0 -0.506 51.7 169.4 -68.5 132.0 28.1 54.7 71.2 7 16 A Q - 0 0 49 -2,-0.2 295,-0.2 295,-0.1 2,-0.1 -0.963 32.1-114.2-142.8 156.3 25.3 55.1 68.7 8 17 A A - 0 0 18 293,-1.6 5,-0.1 -2,-0.3 291,-0.1 -0.392 60.8 -61.7 -85.3 168.7 23.4 52.9 66.3 9 18 A A > - 0 0 55 289,-0.2 4,-1.8 1,-0.1 -1,-0.2 -0.232 52.0-124.2 -49.6 135.1 23.6 53.3 62.5 10 19 A V H > S+ 0 0 40 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.851 109.5 51.3 -53.6 -40.4 22.2 56.8 61.7 11 20 A S H > S+ 0 0 34 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.943 107.7 53.6 -64.1 -44.6 19.6 55.5 59.3 12 21 A D H > S+ 0 0 78 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.866 112.4 44.9 -56.3 -39.3 18.4 53.1 61.9 13 22 A R H X S+ 0 0 4 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.844 110.9 52.9 -76.1 -31.5 18.0 56.0 64.3 14 23 A A H X S+ 0 0 1 -4,-2.3 4,-1.5 1,-0.2 3,-0.3 0.946 114.3 41.1 -68.4 -47.1 16.3 58.2 61.8 15 24 A W H X S+ 0 0 66 -4,-2.7 4,-3.2 1,-0.2 5,-0.2 0.743 107.1 63.4 -73.6 -23.0 13.6 55.7 60.9 16 25 A A H X S+ 0 0 2 -4,-1.1 4,-1.3 -5,-0.3 -1,-0.2 0.866 103.5 49.1 -69.1 -33.0 13.3 54.7 64.6 17 26 A L H X S+ 0 0 2 -4,-1.2 4,-1.9 -3,-0.3 -2,-0.2 0.953 115.5 44.1 -68.4 -45.9 12.1 58.3 65.3 18 27 A F H X S+ 0 0 39 -4,-1.5 4,-3.2 1,-0.2 5,-0.3 0.965 112.2 49.9 -60.9 -58.8 9.6 58.0 62.4 19 28 A R H X S+ 0 0 143 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.777 109.5 54.7 -51.4 -34.0 8.3 54.5 63.2 20 29 A A H < S+ 0 0 5 -4,-1.3 4,-0.4 -5,-0.2 -1,-0.2 0.943 113.8 38.0 -68.3 -49.0 7.8 55.6 66.8 21 30 A L H ><>S+ 0 0 4 -4,-1.9 5,-2.5 -3,-0.2 3,-0.9 0.889 116.8 51.8 -69.9 -40.6 5.6 58.6 65.9 22 31 A D H ><5S+ 0 0 85 -4,-3.2 3,-2.5 1,-0.3 -2,-0.2 0.913 102.7 59.2 -64.4 -40.6 3.8 56.8 63.0 23 32 A G T 3<5S+ 0 0 67 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.683 109.2 45.1 -63.0 -17.5 3.0 53.8 65.3 24 33 A K T < 5S- 0 0 99 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.194 114.3-119.7-106.8 9.5 1.1 56.3 67.5 25 34 A G T < 5S+ 0 0 61 -3,-2.5 -3,-0.2 1,-0.1 -2,-0.1 0.822 73.0 132.5 56.2 34.4 -0.6 57.9 64.5 26 35 A L < + 0 0 48 -5,-2.5 -4,-0.2 1,-0.1 -1,-0.1 0.644 57.8 68.1 -86.9 -17.1 1.0 61.3 65.3 27 36 A V S S- 0 0 8 -6,-0.4 -1,-0.1 -9,-0.1 3,-0.1 -0.914 86.6-123.8-112.9 116.7 2.1 61.8 61.7 28 37 A P > - 0 0 48 0, 0.0 3,-1.8 0, 0.0 4,-0.5 -0.094 37.5 -91.2 -49.7 147.9 -0.5 62.4 58.9 29 38 A D T 3 S+ 0 0 171 1,-0.3 -7,-0.0 2,-0.1 0, 0.0 -0.377 112.9 8.4 -63.5 135.7 -0.5 60.1 55.9 30 39 A G T 3> S+ 0 0 52 -3,-0.1 4,-2.2 1,-0.1 -1,-0.3 0.409 95.2 119.1 73.3 -0.7 1.7 61.5 53.1 31 40 A Y H <> S+ 0 0 38 -3,-1.8 4,-2.3 2,-0.2 5,-0.2 0.967 76.6 40.0 -61.7 -56.2 3.0 64.2 55.4 32 41 A V H > S+ 0 0 11 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.934 118.7 46.7 -61.5 -45.5 6.7 63.3 55.3 33 42 A E H > S+ 0 0 150 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.851 109.6 57.1 -65.8 -31.5 6.6 62.5 51.6 34 43 A G H X S+ 0 0 35 -4,-2.2 4,-1.6 1,-0.2 3,-0.2 0.963 107.2 45.9 -63.6 -49.5 4.8 65.7 51.0 35 44 A W H X S+ 0 0 45 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.879 106.3 60.2 -61.4 -39.5 7.5 67.8 52.6 36 45 A K H X S+ 0 0 50 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.921 105.4 48.2 -55.5 -45.7 10.2 66.0 50.7 37 46 A K H X>S+ 0 0 116 -4,-1.7 4,-3.0 -3,-0.2 5,-1.0 0.879 110.4 52.5 -62.7 -38.5 8.7 67.0 47.4 38 47 A T H X>S+ 0 0 38 -4,-1.6 5,-2.5 3,-0.2 4,-0.7 0.946 111.2 46.2 -62.4 -47.7 8.5 70.6 48.6 39 48 A F H <5S+ 0 0 1 -4,-2.7 75,-0.4 3,-0.2 -2,-0.2 0.884 120.3 38.7 -63.6 -41.4 12.1 70.7 49.6 40 49 A E H <5S+ 0 0 69 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.916 132.3 16.1 -78.4 -47.2 13.3 69.2 46.4 41 50 A E H <5S+ 0 0 125 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.1 0.843 125.8 42.2 -99.6 -40.7 11.1 70.7 43.8 42 51 A D T < - 0 0 32 -2,-1.2 3,-2.1 66,-0.6 4,-0.5 -0.999 57.8-129.9-139.1 138.9 14.6 76.2 44.3 45 54 A P T >> S+ 0 0 33 0, 0.0 4,-2.3 0, 0.0 3,-0.5 0.686 100.4 81.4 -59.3 -15.8 17.1 79.1 43.6 46 55 A R H 3> S+ 0 0 110 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.874 87.4 56.6 -59.1 -31.1 15.5 79.5 40.2 47 56 A R H <> S+ 0 0 37 -3,-2.1 4,-1.5 1,-0.2 -1,-0.3 0.870 106.6 48.4 -67.5 -35.2 12.8 81.5 42.0 48 57 A G H <> S+ 0 0 0 63,-1.3 4,-2.2 -3,-0.5 -2,-0.2 0.919 108.2 53.1 -71.2 -42.3 15.5 83.8 43.4 49 58 A A H X S+ 0 0 0 -4,-2.3 4,-3.1 62,-0.2 5,-0.2 0.883 105.1 57.4 -58.4 -38.9 17.1 84.3 40.0 50 59 A E H X S+ 0 0 43 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.938 107.2 46.5 -56.6 -50.6 13.7 85.2 38.7 51 60 A L H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.898 114.3 47.6 -61.0 -42.2 13.4 88.1 41.2 52 61 A V H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.964 110.6 50.3 -66.3 -50.6 16.9 89.3 40.4 53 62 A A H >X S+ 0 0 0 -4,-3.1 4,-1.9 1,-0.2 3,-0.6 0.924 113.3 46.9 -53.0 -47.9 16.5 89.2 36.6 54 63 A R H 3X S+ 0 0 56 -4,-2.4 4,-3.7 1,-0.3 -1,-0.2 0.916 108.3 55.5 -61.5 -43.6 13.3 91.2 36.9 55 64 A A H 3< S+ 0 0 0 -4,-2.4 7,-0.3 1,-0.2 -1,-0.3 0.780 108.1 49.4 -61.3 -28.5 14.9 93.7 39.3 56 65 A W H << S+ 0 0 28 -4,-1.7 -1,-0.2 -3,-0.6 -2,-0.2 0.881 119.5 36.6 -74.9 -42.7 17.6 94.4 36.7 57 66 A T H < S+ 0 0 49 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.2 0.894 117.4 48.8 -77.2 -46.4 15.1 94.9 33.9 58 67 A D >X - 0 0 51 -4,-3.7 4,-1.9 -5,-0.2 3,-0.7 -0.801 59.7-170.2-105.4 101.8 12.3 96.7 35.8 59 68 A P H 3> S+ 0 0 74 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.755 86.6 61.3 -58.7 -25.4 13.4 99.6 38.0 60 69 A E H 3> S+ 0 0 127 2,-0.2 4,-0.9 1,-0.2 -5,-0.1 0.937 107.6 43.1 -69.1 -41.0 10.0 99.9 39.6 61 70 A F H X> S+ 0 0 0 -3,-0.7 4,-2.5 2,-0.2 3,-0.7 0.894 106.3 62.8 -70.2 -39.0 10.3 96.3 40.9 62 71 A R H 3X S+ 0 0 101 -4,-1.9 4,-2.4 1,-0.3 5,-0.2 0.938 103.6 48.7 -49.8 -52.3 13.9 96.9 42.0 63 72 A Q H 3X S+ 0 0 102 -4,-1.7 4,-1.4 1,-0.2 5,-0.3 0.792 108.4 54.9 -61.1 -28.4 12.7 99.6 44.4 64 73 A L H S+ 0 0 5 -4,-0.4 4,-2.6 17,-0.3 5,-0.3 0.884 78.1 58.4 -58.0 -41.2 11.2 92.7 50.0 70 79 A T H > S+ 0 0 22 16,-0.9 4,-2.4 1,-0.2 -1,-0.2 0.901 107.3 48.1 -57.5 -40.8 8.4 90.7 51.6 71 80 A A H > S+ 0 0 34 -3,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.964 110.3 51.0 -63.8 -51.0 5.9 92.4 49.4 72 81 A A H < S+ 0 0 0 -4,-2.0 4,-0.2 -8,-0.3 -1,-0.2 0.875 114.0 44.1 -55.1 -41.6 7.9 91.9 46.2 73 82 A V H ><>S+ 0 0 0 -4,-2.6 5,-2.0 1,-0.2 3,-1.6 0.873 109.7 55.5 -73.9 -35.9 8.3 88.2 46.9 74 83 A A H ><5S+ 0 0 47 -4,-2.4 3,-2.0 1,-0.3 -2,-0.2 0.902 95.1 68.9 -61.2 -37.7 4.6 87.9 47.9 75 84 A Q T 3<5S+ 0 0 111 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.675 107.7 37.7 -54.2 -20.7 3.8 89.3 44.5 76 85 A Y T < 5S- 0 0 55 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.414 111.8-120.8-108.1 -8.3 5.1 86.0 43.1 77 86 A G T < 5S+ 0 0 55 -3,-2.0 -3,-0.2 -4,-0.5 -2,-0.1 0.816 70.9 135.9 70.5 29.4 3.7 83.9 45.8 78 87 A Y < + 0 0 39 -5,-2.0 -4,-0.2 -31,-0.1 2,-0.1 -0.011 30.3 120.5 -96.7 26.8 7.2 82.7 46.6 79 88 A L + 0 0 64 -5,-0.2 5,-0.2 -6,-0.2 3,-0.1 -0.473 33.3 147.1 -86.2 162.9 6.7 83.1 50.4 80 89 A G B > -A 83 0A 15 3,-0.9 3,-1.1 1,-0.2 -2,-0.0 -0.974 54.5 -55.5-172.3-173.3 7.1 80.1 52.7 81 90 A P T 3 S+ 0 0 41 0, 0.0 2,-1.5 0, 0.0 3,-0.4 0.937 127.0 31.1 -46.0 -73.6 8.2 78.7 56.1 82 91 A Q T 3 S+ 0 0 19 1,-0.2 27,-0.9 2,-0.1 25,-0.0 -0.329 121.3 55.3 -88.9 56.6 11.8 80.0 56.4 83 92 A G B < +A 80 0A 1 -2,-1.5 -3,-0.9 -3,-1.1 -1,-0.2 0.007 56.5 123.4-179.8 56.6 11.1 83.1 54.4 84 93 A E S S+ 0 0 118 -3,-0.4 2,-0.5 73,-0.3 74,-0.1 0.711 79.7 41.0 -98.1 -24.4 8.3 85.2 55.8 85 94 A Y S S- 0 0 11 72,-0.5 74,-2.5 2,-0.0 2,-0.4 -0.933 78.6-173.8-127.2 103.7 10.2 88.4 56.3 86 95 A I E -b 159 0B 3 -2,-0.5 -16,-0.9 72,-0.2 2,-0.4 -0.840 11.7-176.9-106.4 137.9 12.5 89.1 53.3 87 96 A V E -b 160 0B 27 72,-1.7 74,-1.2 -2,-0.4 2,-0.5 -0.999 14.7-149.8-131.2 125.3 15.1 91.8 53.0 88 97 A A E -b 161 0B 8 -23,-0.8 2,-0.5 -2,-0.4 74,-0.2 -0.877 6.8-159.0-100.4 130.2 17.1 92.2 49.8 89 98 A V E -b 162 0B 10 72,-2.3 74,-3.1 -2,-0.5 2,-0.3 -0.936 12.6-145.3-109.6 125.2 20.6 93.7 50.0 90 99 A E E -b 163 0B 87 -2,-0.5 2,-0.6 72,-0.2 75,-0.1 -0.684 6.0-132.5 -96.3 149.2 22.1 95.2 46.9 91 100 A D - 0 0 7 72,-2.1 5,-0.2 -2,-0.3 71,-0.0 -0.855 22.8-170.5 -99.4 116.9 25.8 95.2 45.7 92 101 A T > - 0 0 48 -2,-0.6 3,-1.9 3,-0.1 73,-0.1 -0.465 45.5 -92.1 -96.2 174.3 27.1 98.5 44.5 93 102 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.686 130.5 38.3 -62.5 -12.4 30.4 98.9 42.7 94 103 A T T 3 S+ 0 0 78 53,-0.1 54,-2.2 1,-0.1 2,-0.3 0.137 112.3 65.7-121.5 18.9 32.0 99.5 46.1 95 104 A L E < -c 148 0C 26 -3,-1.9 2,-0.4 52,-0.2 54,-0.2 -0.994 50.2-175.6-147.1 136.6 30.0 97.0 48.2 96 105 A K E -c 149 0C 11 52,-2.3 54,-2.9 -2,-0.3 2,-0.4 -0.998 14.2-155.9-132.5 124.7 29.7 93.2 48.3 97 106 A N E -c 150 0C 3 -2,-0.4 2,-0.3 52,-0.2 54,-0.2 -0.832 10.2-176.6-105.7 143.0 27.2 91.5 50.6 98 107 A V E -c 151 0C 0 52,-2.2 54,-3.2 -2,-0.4 2,-0.4 -0.960 15.1-140.3-134.1 148.3 27.5 88.0 51.9 99 108 A I E +c 152 0C 4 89,-1.9 2,-0.3 -2,-0.3 54,-0.2 -0.912 24.5 164.9-115.5 143.3 25.0 86.0 54.1 100 109 A V E -c 153 0C 0 52,-2.6 54,-3.1 -2,-0.4 2,-0.3 -0.980 30.1-155.1-149.6 158.0 25.8 83.6 56.9 101 110 A a > + 0 0 0 18,-0.3 3,-0.6 -2,-0.3 24,-0.1 -0.798 18.7 176.3-136.5 85.6 24.1 81.9 59.9 102 111 A S T 3 S+ 0 0 0 -2,-0.3 104,-0.7 1,-0.2 -1,-0.1 0.789 78.2 51.0 -61.8 -32.9 26.9 81.3 62.3 103 112 A L T 3 S- 0 0 10 51,-0.2 -1,-0.2 102,-0.1 52,-0.1 0.689 135.2 -34.5 -82.4 -17.5 24.6 79.8 65.0 104 113 A a S < S- 0 0 6 -3,-0.6 -3,-0.2 2,-0.1 21,-0.1 -0.090 85.3 -70.6-161.3 -99.9 22.9 77.3 62.7 105 114 A S + 0 0 6 49,-0.1 2,-0.2 -5,-0.1 -3,-0.1 0.221 53.2 169.8-169.6 22.5 21.9 77.5 59.0 106 115 A C + 0 0 5 48,-0.3 2,-0.3 2,-0.0 48,-0.2 -0.237 15.1 155.2 -52.2 111.5 19.1 80.0 58.7 107 116 A T - 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0 0 76 -3,-0.6 2,-0.2 1,-0.1 -1,-0.1 -0.409 34.7-105.4 -77.4 158.8 19.6 90.5 27.1 174 183 A S >> - 0 0 51 1,-0.1 4,-2.6 -2,-0.1 3,-0.6 -0.537 24.3-114.1 -85.1 153.8 16.1 89.0 27.8 175 184 A Q H 3> S+ 0 0 47 1,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.871 119.0 58.0 -49.3 -41.0 14.9 88.3 31.3 176 185 A E H 3> S+ 0 0 146 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.922 109.6 43.1 -56.9 -45.6 14.9 84.6 30.4 177 186 A Q H X> S+ 0 0 75 -3,-0.6 3,-1.3 1,-0.2 4,-0.7 0.911 108.8 55.5 -69.1 -45.4 18.6 84.8 29.6 178 187 A L H >X S+ 0 0 0 -4,-2.6 4,-1.3 1,-0.3 3,-0.9 0.849 98.4 67.4 -57.9 -29.9 19.6 86.9 32.6 179 188 A Q H 3< S+ 0 0 31 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.814 94.3 54.7 -60.8 -33.4 18.0 84.2 34.7 180 189 A E H << S+ 0 0 130 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.747 103.5 56.4 -73.4 -25.1 20.6 81.6 33.8 181 190 A I H << S+ 0 0 6 -3,-0.9 2,-1.1 -4,-0.7 13,-0.3 0.893 88.7 79.5 -72.9 -41.7 23.4 83.9 34.9 182 191 A V < - 0 0 2 -4,-1.3 -133,-0.2 11,-0.1 2,-0.1 -0.564 69.7-177.3 -73.7 97.1 22.1 84.3 38.5 183 192 A T >> - 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0 0 68 -3,-2.6 -1,-0.3 -4,-0.2 2,-0.3 -0.258 43.8-148.7 -53.8 129.1 36.7 80.8 66.3 210 11 B Q + 0 0 115 1,-0.2 -1,-0.1 -3,-0.1 -83,-0.0 -0.788 65.2 60.1-104.5 146.2 40.2 80.4 64.7 211 12 B G + 0 0 81 1,-0.4 -1,-0.2 -2,-0.3 -88,-0.1 0.141 63.8 128.1 128.2 -19.8 41.7 77.1 63.5 212 13 B F - 0 0 51 -3,-0.3 -1,-0.4 -90,-0.1 3,-0.1 -0.314 53.8-126.8 -69.4 151.0 39.3 75.8 61.0 213 14 B G - 0 0 47 1,-0.2 2,-0.2 3,-0.0 -1,-0.1 0.215 48.4 -56.3 -74.7-151.9 40.5 74.8 57.6 214 15 B K - 0 0 153 1,-0.1 -1,-0.2 -76,-0.0 -91,-0.1 -0.592 57.6 -94.8 -95.6 156.2 39.0 76.1 54.3 215 16 B V - 0 0 9 -2,-0.2 2,-2.2 -92,-0.2 -1,-0.1 -0.498 36.1-124.9 -69.0 126.6 35.4 75.9 53.2 216 17 B P S S+ 0 0 90 0, 0.0 2,-0.3 0, 0.0 -98,-0.1 -0.447 75.8 86.9 -72.6 73.1 34.9 72.8 51.0 217 18 B H - 0 0 23 -2,-2.2 2,-0.4 -99,-0.1 -2,-0.1 -0.865 55.0-155.4-172.9 140.1 33.4 74.6 48.0 218 19 B T > - 0 0 83 -2,-0.3 3,-2.3 -78,-0.1 -78,-0.2 -0.916 52.0 -86.2-114.7 138.9 34.4 76.4 44.8 219 20 B V T 3 S+ 0 0 26 -80,-2.6 3,-0.1 -2,-0.4 -1,-0.1 -0.147 110.9 4.3 -49.7 138.3 31.9 78.9 43.5 220 21 B D T 3 S+ 0 0 64 1,-0.2 -1,-0.3 -3,-0.0 3,-0.1 0.489 93.1 150.6 63.0 9.3 29.2 77.4 41.2 221 22 B A < - 0 0 42 -3,-2.3 2,-0.5 1,-0.1 -1,-0.2 -0.263 58.7 -91.2 -67.1 157.2 30.5 73.9 41.9 222 23 B D - 0 0 145 1,-0.2 -1,-0.1 -3,-0.1 -4,-0.1 -0.604 36.3-174.3 -74.0 119.2 28.0 71.0 41.8 223 24 B I - 0 0 50 -2,-0.5 -1,-0.2 1,-0.3 -106,-0.2 0.548 34.2-140.3 -89.2 -12.1 26.6 70.3 45.3 224 25 B G - 0 0 36 3,-0.0 -1,-0.3 4,-0.0 4,-0.1 -0.298 49.1 -5.6 82.2-170.1 24.8 67.3 44.1 225 26 B P - 0 0 88 0, 0.0 3,-0.2 0, 0.0 -185,-0.0 0.013 66.5-115.0 -52.1 161.9 21.2 66.1 45.2 226 27 B T S S+ 0 0 60 1,-0.3 2,-0.5 -110,-0.1 -186,-0.0 0.827 109.3 33.0 -70.5 -32.4 19.2 68.0 47.8 227 28 B F - 0 0 17 1,-0.1 -1,-0.3 6,-0.0 6,-0.0 -0.976 64.4-169.7-129.9 115.5 19.4 64.9 50.0 228 29 B H S S+ 0 0 107 -2,-0.5 2,-0.3 -3,-0.2 -1,-0.1 0.503 77.2 38.5 -81.4 -3.4 22.5 62.7 49.8 229 30 B A S > S- 0 0 28 1,-0.1 3,-1.0 -218,-0.0 4,-0.3 -0.991 81.8-119.2-146.3 152.1 20.8 60.0 51.9 230 31 B E G > S+ 0 0 101 -2,-0.3 3,-0.6 1,-0.2 4,-0.1 0.855 111.2 49.3 -59.2 -39.0 17.3 58.5 52.1 231 32 B W G > S+ 0 0 26 1,-0.2 3,-1.7 2,-0.1 -1,-0.2 0.601 84.9 94.7 -78.1 -12.2 16.8 59.4 55.8 232 33 B E G < S+ 0 0 24 -3,-1.0 4,-0.5 1,-0.3 -1,-0.2 0.734 76.8 56.6 -54.6 -29.8 17.8 63.1 55.4 233 34 B H G <> S+ 0 0 15 -3,-0.6 4,-1.7 -4,-0.3 -1,-0.3 0.634 91.4 77.8 -79.4 -12.1 14.3 64.6 54.8 234 35 B L H <> S+ 0 0 1 -3,-1.7 4,-3.1 2,-0.2 5,-0.4 0.954 84.1 55.4 -63.8 -55.7 13.1 63.2 58.1 235 36 B P H > S+ 0 0 3 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.889 113.6 42.1 -47.5 -46.1 14.6 65.7 60.6 236 37 B Y H > S+ 0 0 5 -4,-0.5 4,-1.8 2,-0.2 3,-0.5 0.953 116.8 46.9 -67.1 -49.2 13.0 68.7 58.9 237 38 B S H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 3,-0.2 0.945 112.0 48.8 -57.6 -52.6 9.6 67.0 58.3 238 39 B L H X S+ 0 0 1 -4,-3.1 4,-0.9 1,-0.2 -1,-0.2 0.709 107.1 59.2 -63.8 -18.5 9.3 65.7 61.8 239 40 B M H >X S+ 0 0 10 -4,-0.9 4,-2.6 -3,-0.5 3,-0.6 0.942 107.6 43.1 -74.1 -48.7 10.2 69.1 63.1 240 41 B F H 3X>S+ 0 0 24 -4,-1.8 4,-2.3 1,-0.3 5,-1.4 0.841 108.7 60.9 -65.9 -30.8 7.2 70.8 61.4 241 42 B A H 3<>S+ 0 0 3 -4,-2.0 5,-2.9 3,-0.2 -1,-0.3 0.817 112.2 38.1 -65.0 -32.0 5.1 67.8 62.5 242 43 B G H <<5S+ 0 0 0 -4,-0.9 6,-2.3 -3,-0.6 7,-0.6 0.858 122.4 41.3 -87.2 -38.6 5.8 68.8 66.1 243 44 B V H <5S+ 0 0 38 -4,-2.6 -3,-0.2 4,-0.2 -2,-0.2 0.976 133.1 16.5 -71.9 -58.4 5.7 72.5 65.7 244 45 B A T <5S+ 0 0 68 -4,-2.3 -3,-0.2 -5,-0.2 -4,-0.1 0.971 132.3 36.9 -82.5 -62.2 2.7 72.9 63.4 245 46 B E T - 0 0 20 116,-0.3 4,-1.0 -2,-0.3 3,-0.3 -0.517 32.8-109.0-103.3 171.5 8.5 75.8 68.8 251 52 B V H >> S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 3,-0.5 0.887 120.0 61.6 -67.0 -34.0 11.4 76.2 66.3 252 53 B D H 3> S+ 0 0 21 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.854 101.7 51.6 -60.2 -34.5 13.2 78.1 69.0 253 54 B E H 3> S+ 0 0 17 -3,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.785 105.3 55.5 -74.9 -26.2 13.1 75.0 71.1 254 55 B V H < S+ 0 0 4 -4,-1.6 3,-1.9 -3,-0.4 -1,-0.2 0.929 111.0 50.4 -70.9 -40.5 20.8 71.2 69.4 259 60 B E H 3< S+ 0 0 14 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.825 103.5 62.2 -64.6 -30.1 22.8 73.8 71.3 260 61 B R T 3< S+ 0 0 16 -4,-2.0 46,-1.7 -5,-0.2 -1,-0.3 0.379 78.8 119.7 -76.7 0.8 22.2 71.6 74.4 261 62 B M S < S- 0 0 8 -3,-1.9 44,-0.1 44,-0.2 -3,-0.1 -0.308 82.5 -92.3 -64.7 151.2 24.1 68.7 72.8 262 63 B E > - 0 0 62 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.512 43.0-118.4 -60.9 134.2 27.2 67.5 74.6 263 64 B P H > S+ 0 0 66 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.878 112.2 44.8 -44.4 -51.8 30.1 69.6 73.1 264 65 B R H > S+ 0 0 129 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.938 112.1 53.2 -62.1 -42.7 32.0 66.6 71.7 265 66 B H H > S+ 0 0 7 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.867 108.0 52.4 -58.3 -39.3 28.8 65.1 70.3 266 67 B Y H < S+ 0 0 6 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.925 110.1 46.8 -63.6 -47.0 28.1 68.4 68.6 267 68 B M H < S+ 0 0 87 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.861 115.0 43.9 -67.2 -38.0 31.5 68.6 66.9 268 69 B M H < S+ 0 0 87 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.697 97.9 87.0 -81.8 -20.9 31.5 65.0 65.6 269 70 B T S < S- 0 0 4 -4,-1.4 5,-0.0 -5,-0.2 2,-0.0 -0.667 75.1-126.6 -88.2 133.8 27.9 64.9 64.4 270 71 B P > - 0 0 76 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 -0.220 33.7 -96.7 -67.1 167.3 26.9 66.0 60.8 271 72 B Y H >> S+ 0 0 19 1,-0.2 3,-1.4 2,-0.2 4,-1.1 0.946 117.8 41.3 -52.5 -70.1 24.1 68.6 60.3 272 73 B Y H 3> S+ 0 0 16 1,-0.3 4,-1.2 2,-0.2 3,-0.3 0.813 112.2 56.4 -53.2 -32.5 21.0 66.6 59.6 273 74 B E H 3> S+ 0 0 19 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.818 99.0 61.6 -70.8 -28.6 21.9 64.0 62.3 274 75 B R H S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 6,-1.6 0.901 112.5 43.9 -55.3 -41.0 9.8 64.3 71.9 284 85 B V H <5S+ 0 0 35 -4,-2.3 3,-0.4 4,-0.2 -1,-0.2 0.885 113.9 48.9 -72.7 -39.0 11.2 62.5 75.0 285 86 B E H <5S+ 0 0 88 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.746 109.0 52.7 -72.0 -29.8 11.2 65.6 77.2 286 87 B K H <5S- 0 0 91 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.625 117.1-115.0 -79.6 -15.2 7.7 66.5 76.3 287 88 B G T <5S+ 0 0 63 -4,-0.5 -3,-0.2 -3,-0.4 -2,-0.1 0.591 86.1 116.1 91.0 12.6 6.5 63.1 77.2 288 89 B I S > - 0 0 73 -2,-0.2 4,-1.6 1,-0.1 3,-1.1 -0.995 17.3-134.1-130.8 131.3 10.3 57.1 75.6 291 92 B Q H 3> S+ 0 0 69 -2,-0.4 4,-2.6 1,-0.3 5,-0.2 0.841 107.0 62.4 -49.8 -36.0 14.1 56.6 75.0 292 93 B D H 3> S+ 0 0 113 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.915 102.3 48.9 -56.8 -46.5 13.5 52.9 75.5 293 94 B E H <> S+ 0 0 50 -3,-1.1 4,-2.8 2,-0.2 5,-0.3 0.951 110.4 50.8 -58.4 -52.9 11.2 52.8 72.4 294 95 B L H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 5,-0.3 0.948 113.0 45.4 -50.2 -53.5 13.7 54.6 70.3 295 96 B E H X>S+ 0 0 70 -4,-2.6 4,-2.3 1,-0.2 5,-1.0 0.907 114.6 46.1 -60.4 -45.6 16.6 52.3 71.3 296 97 B S H <5S+ 0 0 93 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.845 115.9 47.4 -68.3 -31.2 14.6 49.1 70.8 297 98 B L H <5S+ 0 0 85 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.824 114.8 45.3 -76.9 -33.6 13.3 50.4 67.5 298 99 B A H <5S- 0 0 5 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.764 105.2-129.3 -78.9 -28.3 16.8 51.5 66.3 299 100 B G T <5S+ 0 0 72 -4,-2.3 -3,-0.2 1,-0.3 -4,-0.1 0.468 78.3 40.3 90.1 4.5 18.3 48.2 67.5 300 101 B G S - 0 0 102 -2,-0.3 3,-1.5 1,-0.0 2,-0.3 -0.690 34.7 -83.8-111.5 164.6 15.2 104.6 65.4 324 125 B V T 3 S+ 0 0 87 1,-0.2 29,-0.2 -2,-0.2 3,-0.1 -0.532 114.7 30.8 -69.7 129.5 17.3 104.0 62.2 325 126 B G T 3 S+ 0 0 49 27,-1.8 -1,-0.2 1,-0.4 2,-0.2 0.307 87.0 128.8 106.9 -9.4 20.6 105.8 62.4 326 127 B Q < - 0 0 82 -3,-1.5 26,-2.1 25,-0.1 -1,-0.4 -0.545 59.5-125.5 -80.3 146.3 21.0 105.6 66.2 327 128 B R E -E 351 0C 171 24,-0.2 83,-1.0 -2,-0.2 2,-0.3 -0.713 36.4-178.4 -87.9 139.2 24.2 104.3 67.7 328 129 B V E -EF 350 409C 0 22,-2.5 22,-2.6 -2,-0.3 2,-0.4 -0.993 20.6-143.3-142.1 146.3 23.4 101.4 70.1 329 130 B R E -EF 349 408C 91 79,-2.6 79,-1.1 -2,-0.3 2,-0.4 -0.932 24.4-120.6-111.4 136.9 25.5 99.2 72.4 330 131 B V E - F 0 407C 0 18,-2.3 17,-2.0 15,-0.4 77,-0.2 -0.590 39.9 -99.2 -78.9 129.4 24.7 95.5 72.9 331 132 B R - 0 0 40 75,-2.8 2,-1.4 -2,-0.4 17,-0.1 -0.127 26.6-132.8 -47.7 132.6 24.0 94.6 76.5 332 133 B D + 0 0 104 14,-0.2 2,-0.3 15,-0.1 -1,-0.1 -0.673 59.1 130.5 -91.5 80.1 27.0 93.1 78.2 333 134 B E - 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0 0 19 116,-0.3 4,-1.0 -2,-0.3 3,-0.1 -0.398 33.1-110.0 -91.6 170.7 -16.1 68.3 -6.6 1075 52 F V H >> S+ 0 0 33 1,-0.2 4,-1.9 2,-0.2 3,-0.9 0.919 120.1 60.3 -66.5 -37.6 -13.3 69.5 -4.4 1076 53 F D H 3> S+ 0 0 22 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.875 101.0 54.7 -56.3 -38.3 -11.2 66.5 -5.6 1077 54 F E H 3> S+ 0 0 19 113,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.826 103.9 54.6 -67.2 -29.4 -11.5 68.0 -9.1 1078 55 F V H X S+ 0 0 21 -4,-1.9 4,-2.1 1,-0.2 3,-1.5 0.988 110.4 50.6 -58.2 -55.9 -7.1 69.6 -6.5 1080 57 F Y H 3< S+ 0 0 6 -4,-2.3 4,-0.5 1,-0.3 -1,-0.2 0.729 105.0 56.1 -55.2 -29.3 -6.5 67.7 -9.8 1081 58 F V H 3< S+ 0 0 1 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.808 109.1 46.5 -76.0 -27.4 -6.8 70.9 -11.9 1082 59 F V H X< S+ 0 0 5 -3,-1.5 3,-1.8 -4,-1.2 -2,-0.2 0.901 111.0 52.5 -77.4 -38.9 -4.0 72.5 -9.9 1083 60 F E T 3< S+ 0 0 15 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.589 104.0 58.9 -69.4 -16.4 -1.9 69.3 -10.2 1084 61 F R T 3 S+ 0 0 14 -4,-0.5 46,-1.4 -5,-0.3 -1,-0.3 0.409 80.5 119.2 -90.9 -4.6 -2.5 69.5 -14.0 1085 62 F M S < S- 0 0 9 -3,-1.8 44,-0.1 44,-0.2 5,-0.1 -0.277 84.1 -90.0 -59.6 148.5 -0.8 72.9 -14.1 1086 63 F E > - 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