==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 26-DEC-02 1NIU . COMPND 2 MOLECULE: ALANINE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR T.D.FENN,G.F.STAMPER,A.A.MOROLLO,D.RINGE . 764 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27277.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 529 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 81 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 12.7 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 . 8 1.0 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 . 55 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 0 2 6 0 3 2 1 2 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 10 4 1 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 6 2 5 7 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 0 2 0 0 2 0 2 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 2 A N 0 0 115 0, 0.0 2,-0.3 0, 0.0 377,-0.1 0.000 360.0 360.0 360.0 155.9 8.1 29.4 90.2 2 3 A D - 0 0 108 377,-0.1 2,-0.3 381,-0.1 381,-0.2 -0.906 360.0-159.8-136.9 162.2 8.0 33.1 89.2 3 4 A F - 0 0 25 -2,-0.3 379,-0.0 379,-0.1 447,-0.0 -1.000 9.1-158.1-143.9 146.5 9.7 35.7 86.9 4 5 A H + 0 0 25 -2,-0.3 446,-0.5 2,-0.0 2,-0.3 0.025 68.0 72.0-116.6 29.7 9.8 39.5 86.9 5 6 A R S S- 0 0 13 2,-0.2 2,-1.8 444,-0.1 466,-0.1 -0.981 80.5-120.5-135.3 143.2 10.7 40.6 83.4 6 7 A D S S+ 0 0 38 -2,-0.3 244,-0.8 244,-0.1 2,-0.3 -0.415 81.9 96.2 -86.9 65.2 8.3 40.4 80.4 7 8 A T E +A 249 0A 0 -2,-1.8 2,-0.3 242,-0.2 242,-0.2 -0.952 46.4 149.6-148.8 126.4 10.5 38.2 78.3 8 9 A W E -A 248 0A 18 240,-2.1 240,-3.2 -2,-0.3 2,-0.4 -0.986 37.2-131.7-157.3 161.2 9.9 34.5 78.3 9 10 A A E -Ab 247 366A 0 356,-2.6 358,-2.5 -2,-0.3 2,-0.4 -0.891 20.5-148.4-115.8 146.7 10.1 31.3 76.1 10 11 A E E -Ab 246 367A 42 236,-2.6 236,-1.9 -2,-0.4 2,-0.5 -0.941 4.9-160.8-117.2 140.6 7.3 28.9 75.9 11 12 A V E -Ab 245 368A 0 356,-2.5 358,-2.3 -2,-0.4 2,-1.0 -0.986 10.7-147.3-123.6 117.7 7.8 25.2 75.3 12 13 A D E > - b 0 369A 65 232,-2.6 4,-1.1 -2,-0.5 3,-0.4 -0.772 13.3-174.7 -88.3 103.1 4.8 23.2 74.0 13 14 A L H > S+ 0 0 0 356,-2.4 4,-1.8 -2,-1.0 357,-0.2 0.651 79.8 65.6 -72.6 -16.1 5.1 19.8 75.6 14 15 A D H > S+ 0 0 27 355,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.885 100.3 52.3 -70.6 -37.3 2.1 18.4 73.6 15 16 A A H > S+ 0 0 4 -3,-0.4 4,-2.7 1,-0.2 227,-0.3 0.907 108.6 50.0 -62.4 -42.1 4.2 19.0 70.5 16 17 A I H X S+ 0 0 0 -4,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.877 108.7 51.9 -65.6 -37.3 7.0 17.0 72.0 17 18 A Y H X S+ 0 0 56 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.961 112.1 47.0 -63.2 -49.0 4.7 14.2 72.9 18 19 A D H X S+ 0 0 48 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.911 109.5 51.7 -58.7 -48.1 3.4 14.0 69.3 19 20 A N H X S+ 0 0 0 -4,-2.7 4,-0.6 205,-0.3 -1,-0.2 0.878 116.5 40.8 -58.7 -38.9 6.8 14.1 67.7 20 21 A V H X S+ 0 0 1 -4,-1.8 4,-1.8 204,-0.2 3,-0.3 0.887 113.4 51.8 -77.3 -41.0 8.0 11.1 69.9 21 22 A E H X S+ 0 0 62 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.869 105.5 56.0 -64.1 -38.4 4.8 9.1 69.7 22 23 A N H X S+ 0 0 15 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.813 107.9 49.7 -63.9 -28.4 4.8 9.3 65.9 23 24 A L H X S+ 0 0 0 -4,-0.6 4,-2.7 -3,-0.3 -1,-0.2 0.885 105.4 55.4 -76.0 -38.9 8.3 7.8 65.9 24 25 A R H < S+ 0 0 55 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.826 111.0 47.4 -60.8 -32.5 7.1 5.0 68.3 25 26 A R H < S+ 0 0 175 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.949 113.2 47.7 -71.8 -50.2 4.5 4.3 65.6 26 27 A L H < S+ 0 0 60 -4,-2.1 -2,-0.2 -5,-0.1 -3,-0.1 0.831 101.6 69.6 -59.8 -44.3 7.0 4.4 62.7 27 28 A L S < S- 0 0 7 -4,-2.7 185,-0.1 1,-0.1 2,-0.1 -0.386 96.3 -92.7 -79.3 158.0 9.7 2.1 64.2 28 29 A P > - 0 0 55 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.425 37.8-116.5 -66.8 146.5 9.4 -1.6 64.7 29 30 A D T 3 S+ 0 0 145 1,-0.3 -2,-0.1 -4,-0.1 -3,-0.0 0.751 113.4 60.3 -56.2 -28.2 8.1 -2.5 68.2 30 31 A D T 3 S+ 0 0 115 2,-0.1 2,-0.6 187,-0.0 -1,-0.3 0.543 88.2 86.8 -78.5 -7.1 11.4 -4.3 69.0 31 32 A T S < S- 0 0 3 -3,-2.1 186,-0.3 -7,-0.1 185,-0.1 -0.856 72.2-147.1 -99.0 116.7 13.4 -1.1 68.4 32 33 A H E -g 217 0B 73 184,-2.7 186,-2.2 -2,-0.6 2,-0.5 -0.380 8.3-128.3 -79.3 159.9 13.7 1.2 71.5 33 34 A I E -g 218 0B 0 24,-0.4 26,-2.2 184,-0.2 27,-1.4 -0.934 13.5-164.6-114.0 119.7 13.8 5.0 71.5 34 35 A M E -gh 219 60B 2 184,-3.5 186,-1.9 -2,-0.5 2,-0.5 -0.894 15.0-151.1-101.7 110.0 16.6 6.8 73.3 35 36 A A E -gh 220 61B 0 25,-2.2 27,-1.9 -2,-0.8 2,-0.7 -0.694 8.8-142.6 -82.5 126.2 15.5 10.4 73.7 36 37 A V E + h 0 62B 0 184,-2.3 27,-0.2 -2,-0.5 188,-0.1 -0.808 27.5 168.2-100.2 116.0 18.5 12.7 73.8 37 38 A V > + 0 0 1 25,-2.0 4,-1.9 -2,-0.7 3,-0.3 -0.149 22.0 145.4-113.8 35.0 18.1 15.7 76.1 38 39 A K H > + 0 0 0 2,-0.2 4,-3.0 1,-0.2 5,-0.2 -0.180 59.6 36.9 -68.7 167.4 21.7 17.0 76.3 39 40 A A H > S- 0 0 2 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.883 144.9 -53.0 55.5 43.9 22.3 20.8 76.6 40 41 A N H >>S- 0 0 22 -3,-0.3 5,-3.2 2,-0.2 4,-0.5 0.914 111.0 -48.0 57.2 45.3 19.2 21.1 78.9 41 42 A A H ><5S- 0 0 0 -4,-1.9 3,-2.1 3,-0.2 -2,-0.2 0.969 109.4 -50.9 60.1 56.7 17.2 19.3 76.2 42 43 A Y H 3<5S- 0 0 0 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.895 111.1 -50.4 49.4 42.6 18.5 21.5 73.4 43 44 A G H 3<5S+ 0 0 5 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.551 123.4 103.5 76.1 8.5 17.6 24.6 75.5 44 45 A H T <<5S- 0 0 0 -3,-2.1 -3,-0.2 -4,-0.5 -2,-0.1 0.596 97.4 -77.9 -97.6 -15.3 14.0 23.3 76.1 45 46 A G >< - 0 0 0 -5,-3.2 4,-2.3 -6,-0.2 5,-0.3 0.551 36.6-134.6 113.7 97.0 14.3 22.1 79.8 46 47 A D H > S+ 0 0 12 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.858 97.5 36.0 -46.4 -58.8 15.9 18.8 80.5 47 48 A V H > S+ 0 0 14 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.878 115.9 54.3 -71.8 -34.4 13.6 17.1 83.0 48 49 A Q H > S+ 0 0 4 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.939 114.4 40.1 -64.6 -45.4 10.4 18.4 81.5 49 50 A V H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.916 114.9 53.8 -69.2 -40.6 11.2 17.1 78.0 50 51 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.931 108.8 47.8 -58.2 -49.2 12.6 13.8 79.5 51 52 A R H X S+ 0 0 74 -4,-2.8 4,-1.1 1,-0.2 -1,-0.2 0.922 115.5 46.1 -57.0 -46.3 9.3 13.2 81.5 52 53 A T H X S+ 0 0 1 -4,-1.8 4,-1.7 -5,-0.2 3,-0.3 0.913 111.2 50.2 -64.5 -46.4 7.3 13.9 78.4 53 54 A A H X>S+ 0 0 0 -4,-3.1 5,-2.4 1,-0.2 4,-0.8 0.910 108.3 53.0 -60.4 -43.1 9.4 11.8 76.0 54 55 A L H <5S+ 0 0 51 -4,-2.3 3,-0.3 -5,-0.2 -1,-0.2 0.818 108.0 53.2 -62.4 -29.2 9.3 8.8 78.4 55 56 A E H <5S+ 0 0 107 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.878 106.7 51.0 -70.4 -42.7 5.4 9.1 78.4 56 57 A A H <5S- 0 0 6 -4,-1.7 -1,-0.2 -3,-0.1 -2,-0.2 0.526 136.7 -71.0 -75.2 -10.3 5.2 9.0 74.6 57 58 A G T <5S+ 0 0 27 -4,-0.8 -24,-0.4 1,-0.3 -3,-0.2 0.377 86.6 131.0 137.9 -7.0 7.3 5.9 74.2 58 59 A A < - 0 0 9 -5,-2.4 -1,-0.3 -6,-0.1 -24,-0.2 -0.436 27.2-177.2 -74.3 152.5 10.9 6.6 75.0 59 60 A S + 0 0 48 -26,-2.2 2,-0.3 1,-0.2 -25,-0.2 0.562 63.5 35.8-124.1 -20.4 12.7 4.2 77.3 60 61 A R E -h 34 0B 51 -27,-1.4 -25,-2.2 19,-0.1 2,-0.3 -0.870 64.6-143.7-132.0 166.7 16.1 5.6 77.7 61 62 A L E -hi 35 81B 0 19,-2.3 21,-2.2 -2,-0.3 2,-0.4 -0.945 8.3-153.9-130.4 150.4 17.7 9.1 77.9 62 63 A A E +hi 36 82B 0 -27,-1.9 -25,-2.0 -2,-0.3 2,-0.3 -0.968 12.9 178.6-127.9 145.9 21.0 10.3 76.5 63 64 A V E - i 0 83B 2 19,-2.8 21,-3.2 -2,-0.4 22,-0.4 -0.889 32.1-122.9-140.2 163.8 23.1 13.2 77.7 64 65 A A S S+ 0 0 5 -2,-0.3 21,-1.2 19,-0.2 2,-0.3 0.898 85.2 3.0 -80.5 -45.1 26.4 14.8 76.7 65 66 A F S >> S- 0 0 9 19,-0.1 4,-1.1 20,-0.1 3,-1.1 -0.942 80.3 -93.8-140.4 166.2 28.5 14.6 80.0 66 67 A L H >> S+ 0 0 0 322,-0.5 4,-2.6 20,-0.4 3,-0.6 0.835 114.7 59.3 -48.4 -48.2 28.2 13.3 83.5 67 68 A D H 3> S+ 0 0 7 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.886 104.5 53.2 -50.7 -40.8 26.9 16.4 85.3 68 69 A E H <> S+ 0 0 9 -3,-1.1 4,-1.1 1,-0.2 -1,-0.3 0.865 109.8 47.3 -64.1 -36.5 23.9 16.5 83.0 69 70 A A H S+ 0 0 0 -4,-1.1 5,-2.2 -3,-0.2 3,-0.3 0.857 108.1 52.0 -69.5 -35.2 18.4 14.4 85.9 73 74 A R H ><5S+ 0 0 22 -4,-1.5 3,-1.9 1,-0.2 -2,-0.2 0.916 105.2 54.7 -66.4 -43.6 18.7 12.0 88.7 74 75 A E H 3<5S+ 0 0 168 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.728 104.9 54.9 -64.5 -20.5 18.4 14.7 91.3 75 76 A K T 3<5S- 0 0 93 -4,-0.8 -1,-0.3 -3,-0.3 -2,-0.2 0.157 127.4 -95.5 -99.0 18.9 15.1 15.8 89.7 76 77 A G T < 5S+ 0 0 62 -3,-1.9 2,-0.5 1,-0.2 -3,-0.2 0.612 71.2 147.2 85.5 14.0 13.6 12.3 90.0 77 78 A I < + 0 0 15 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.1 -0.734 16.2 175.2 -83.9 125.5 14.3 10.7 86.7 78 79 A E + 0 0 165 -2,-0.5 -1,-0.1 2,-0.1 3,-0.1 0.441 41.5 110.2-108.9 0.3 14.8 6.9 87.2 79 80 A A S S- 0 0 16 1,-0.1 -19,-0.1 -19,-0.0 2,-0.1 -0.232 82.8 -83.6 -69.5 161.3 15.1 5.8 83.5 80 81 A P - 0 0 50 0, 0.0 -19,-2.3 0, 0.0 2,-0.4 -0.409 46.7-163.0 -67.9 144.8 18.4 4.6 82.1 81 82 A I E -ij 61 100B 2 18,-0.7 20,-2.6 -21,-0.2 2,-0.4 -0.986 5.7-155.0-130.3 139.3 20.7 7.5 80.9 82 83 A L E -ij 62 101B 2 -21,-2.2 -19,-2.8 -2,-0.4 2,-0.9 -0.949 12.5-140.6-115.9 133.8 23.7 7.2 78.6 83 84 A V E -ij 63 102B 0 18,-2.4 20,-0.7 -2,-0.4 -19,-0.2 -0.847 15.2-167.0 -92.6 109.1 26.5 9.7 78.7 84 85 A L + 0 0 4 -21,-3.2 -20,-0.2 -2,-0.9 -1,-0.2 0.769 64.3 51.0 -68.1 -27.1 27.4 10.1 75.0 85 86 A G S S- 0 0 5 -21,-1.2 18,-0.6 -22,-0.4 2,-0.1 -0.113 98.7 -57.8-100.9-161.7 30.7 11.9 75.6 86 87 A A - 0 0 23 16,-0.1 -20,-0.4 -2,-0.0 2,-0.3 -0.352 46.3-178.1 -79.1 157.1 33.8 11.4 77.6 87 88 A S - 0 0 12 16,-0.2 302,-0.1 -22,-0.1 5,-0.0 -0.907 33.1 -91.5-144.9 170.0 34.0 11.1 81.4 88 89 A R > - 0 0 60 300,-0.3 3,-1.2 -2,-0.3 4,-0.1 -0.685 23.1-135.9 -89.1 139.1 36.7 10.7 84.0 89 90 A P G > S+ 0 0 20 0, 0.0 3,-1.8 0, 0.0 4,-0.2 0.886 106.1 62.6 -60.3 -33.4 37.8 7.2 84.9 90 91 A A G > S+ 0 0 67 1,-0.3 3,-0.5 2,-0.1 4,-0.2 0.766 96.7 60.1 -60.8 -25.9 37.8 8.4 88.6 91 92 A D G <> S+ 0 0 23 -3,-1.2 4,-1.9 1,-0.2 -1,-0.3 0.296 72.7 100.4 -86.4 8.5 34.0 9.0 88.2 92 93 A A H <> S+ 0 0 2 -3,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.869 78.8 54.1 -61.9 -35.5 33.2 5.4 87.4 93 94 A A H <> S+ 0 0 37 -3,-0.5 4,-1.5 -4,-0.2 -1,-0.2 0.844 108.8 47.8 -67.8 -35.4 32.0 4.6 90.9 94 95 A L H > S+ 0 0 54 -3,-0.2 4,-2.2 -4,-0.2 -1,-0.2 0.872 111.4 50.5 -73.2 -38.9 29.5 7.5 90.9 95 96 A A H <>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-0.2 0.934 112.1 47.5 -64.9 -44.4 28.2 6.6 87.5 96 97 A A H ><5S+ 0 0 4 -4,-2.4 3,-0.6 1,-0.2 -1,-0.2 0.844 111.4 50.2 -66.2 -34.6 27.6 3.0 88.6 97 98 A Q H 3<5S+ 0 0 110 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.897 114.7 43.6 -71.4 -38.8 26.0 4.0 91.8 98 99 A Q T 3<5S- 0 0 68 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.312 113.2-118.5 -88.5 8.7 23.6 6.4 90.0 99 100 A R T < 5 + 0 0 139 -3,-0.6 -18,-0.7 -4,-0.2 2,-0.5 0.880 59.6 152.5 55.9 45.4 22.9 3.8 87.2 100 101 A I E < -j 81 0B 2 -5,-2.7 -1,-0.2 -20,-0.1 24,-0.2 -0.926 39.1-136.7-108.3 120.9 24.3 5.9 84.4 101 102 A A E -j 82 0B 9 -20,-2.6 -18,-2.4 -2,-0.5 2,-0.3 -0.511 20.7-144.0 -77.5 144.7 25.8 4.1 81.4 102 103 A L E -jk 83 125B 2 22,-2.7 24,-2.2 -20,-0.2 2,-0.4 -0.817 8.2-128.7-114.0 153.0 29.1 5.4 80.0 103 104 A T E - k 0 126B 3 -20,-0.7 2,-0.4 -18,-0.6 24,-0.2 -0.780 28.2-171.1 -92.9 137.5 30.5 5.7 76.5 104 105 A V E + k 0 127B 2 22,-2.2 24,-2.6 -2,-0.4 35,-0.2 -0.994 23.0 157.5-132.5 139.6 34.0 4.2 76.1 105 106 A F + 0 0 12 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.357 60.2 55.4-141.3 -0.5 36.4 4.4 73.2 106 107 A R > - 0 0 42 1,-0.1 4,-1.0 33,-0.1 3,-0.4 -0.999 60.6-144.0-140.7 145.5 39.9 3.8 74.5 107 108 A S H > S+ 0 0 10 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.819 98.7 63.9 -73.5 -33.9 41.6 1.0 76.4 108 109 A D H > S+ 0 0 56 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.766 100.1 56.3 -63.2 -21.0 43.9 3.3 78.5 109 110 A W H > S+ 0 0 30 -3,-0.4 4,-1.5 2,-0.2 -1,-0.2 0.936 110.5 43.0 -71.6 -47.2 40.7 4.7 80.0 110 111 A L H X S+ 0 0 0 -4,-1.0 4,-2.1 2,-0.2 5,-0.2 0.803 108.9 57.5 -67.2 -34.2 39.6 1.2 81.1 111 112 A E H X S+ 0 0 117 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.965 111.9 44.3 -57.6 -52.1 43.1 0.3 82.3 112 113 A E H < S+ 0 0 112 -4,-1.7 4,-0.3 1,-0.2 -2,-0.2 0.763 114.1 48.3 -63.2 -32.5 42.8 3.3 84.6 113 114 A A H >X S+ 0 0 0 -4,-1.5 4,-1.0 2,-0.2 3,-0.5 0.769 101.8 59.4 -84.5 -28.5 39.3 2.6 85.7 114 115 A S H 3< S+ 0 0 31 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.863 105.7 54.3 -65.0 -33.4 39.7 -1.1 86.6 115 116 A A T 3< S+ 0 0 86 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.656 112.5 40.6 -74.8 -17.5 42.4 0.1 89.1 116 117 A L T <4 S+ 0 0 110 -3,-0.5 2,-0.4 -4,-0.3 -1,-0.2 0.481 111.1 57.7-110.6 -6.1 40.1 2.6 90.8 117 118 A Y < + 0 0 16 -4,-1.0 40,-0.1 -3,-0.3 -1,-0.1 -0.979 40.5 161.3-132.4 143.0 36.9 0.6 91.0 118 119 A S - 0 0 104 1,-0.5 -4,-0.0 -2,-0.4 -3,-0.0 -0.423 42.0-141.0-156.4 69.3 35.9 -2.8 92.5 119 120 A G + 0 0 19 2,-0.3 -1,-0.5 1,-0.1 -23,-0.0 0.136 64.3 174.5 70.3 179.1 32.2 -3.2 93.0 120 121 A P S S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 -0.982 89.6 58.2 -90.9 -14.9 29.6 -3.8 94.0 121 122 A F S S- 0 0 81 -28,-0.1 -2,-0.3 1,-0.1 2,-0.2 -0.417 79.3-122.5 -74.5 142.5 27.5 -1.9 91.3 122 123 A P - 0 0 62 0, 0.0 2,-0.5 0, 0.0 36,-0.2 -0.589 16.6-143.4 -83.1 147.7 27.9 -2.8 87.6 123 124 A I E - l 0 158B 1 34,-2.7 36,-2.5 -2,-0.2 2,-0.5 -0.960 12.9-143.0-110.3 125.6 28.9 -0.1 85.1 124 125 A H E - l 0 159B 63 -2,-0.5 -22,-2.7 -24,-0.2 2,-0.3 -0.776 18.5-162.9 -93.0 126.3 27.2 -0.4 81.8 125 126 A F E -kl 102 160B 0 34,-3.4 37,-2.4 -2,-0.5 36,-1.8 -0.802 15.2-161.3-110.1 149.2 29.4 0.5 78.8 126 127 A H E -kl 103 162B 0 -24,-2.2 -22,-2.2 -2,-0.3 2,-0.5 -0.992 24.0-135.1-126.7 115.4 28.6 1.4 75.3 127 128 A L E kl 104 163B 0 35,-2.5 37,-3.0 -2,-0.5 -22,-0.2 -0.650 360.0 360.0 -77.5 124.1 31.6 1.0 73.0 128 129 A X 0 0 3 -24,-2.6 11,-2.6 -2,-0.5 3,-0.4 -0.812 360.0 360.0 -93.6 360.0 31.8 4.0 70.7 129 ! 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 0.0 130 130 A M 0 0 0 0, 0.0 2,-0.9 0, 0.0 36,-0.5 0.000 360.0 360.0 360.0 152.2 32.9 3.1 66.8 131 131 A D + 0 0 5 8,-2.8 7,-0.1 -3,-0.4 34,-0.1 -0.851 360.0 164.1 -89.5 107.4 34.3 5.9 64.6 132 132 A T S S- 0 0 2 -2,-0.9 52,-0.2 34,-0.3 -1,-0.1 0.283 78.8 -42.0-105.2 7.7 33.0 4.9 61.1 133 133 A G S S+ 0 0 10 33,-0.1 512,-0.1 51,-0.1 -2,-0.1 0.401 113.4 95.5 147.6 0.0 33.7 8.3 59.5 134 134 A M - 0 0 1 32,-0.2 513,-3.7 3,-0.1 516,-0.1 0.810 69.4-149.0 -84.2 -30.9 32.6 11.1 61.9 135 135 A G + 0 0 3 511,-0.2 3,-0.1 2,-0.1 -4,-0.1 0.648 65.7 101.7 72.4 16.7 36.2 11.6 63.2 136 136 A R S S- 0 0 0 1,-0.4 2,-0.3 563,-0.1 -5,-0.1 0.882 87.4 -18.7 -93.3 -83.6 35.0 12.7 66.7 137 137 A L S S+ 0 0 0 -7,-0.1 -1,-0.4 2,-0.0 -3,-0.1 -0.887 88.4 76.3-124.3 159.0 35.1 9.9 69.3 138 138 A G S S- 0 0 3 -2,-0.3 -33,-0.1 -3,-0.1 2,-0.1 -0.345 72.1 -65.4 125.0 155.9 35.4 6.1 68.9 139 139 A V + 0 0 4 -11,-2.6 -8,-2.8 -35,-0.2 -33,-0.1 -0.413 32.9 178.7 -75.0 153.7 37.6 3.2 68.1 140 140 A K + 0 0 46 -10,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.439 57.2 61.0-133.2 -8.3 39.1 2.8 64.6 141 141 A D S > S- 0 0 88 1,-0.1 4,-1.5 47,-0.0 5,-0.1 -0.824 70.0-130.1-120.6 165.8 41.2 -0.5 64.8 142 142 A E H > S+ 0 0 89 -2,-0.3 4,-2.0 2,-0.2 5,-0.2 0.845 106.1 55.2 -81.7 -35.4 40.6 -4.1 65.5 143 143 A E H > S+ 0 0 130 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.947 111.8 44.5 -64.0 -43.4 43.4 -4.5 68.0 144 144 A E H > S+ 0 0 36 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.905 110.7 54.6 -65.5 -41.7 42.0 -1.7 70.2 145 145 A T H X S+ 0 0 0 -4,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.910 112.0 43.5 -58.3 -43.5 38.4 -2.9 69.8 146 146 A K H X S+ 0 0 102 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.790 110.2 56.2 -73.1 -28.9 39.4 -6.4 71.2 147 147 A R H X S+ 0 0 112 -4,-1.6 4,-2.8 2,-0.2 5,-0.2 0.940 109.1 46.2 -67.1 -48.6 41.6 -4.9 73.9 148 148 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.910 113.0 49.9 -58.7 -45.4 38.6 -2.9 75.3 149 149 A V H X S+ 0 0 8 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.865 112.1 47.9 -64.1 -37.1 36.3 -5.9 75.1 150 150 A A H X S+ 0 0 49 -4,-1.9 4,-3.2 2,-0.2 -2,-0.2 0.966 110.6 49.8 -68.8 -51.2 38.8 -8.1 76.9 151 151 A L H X S+ 0 0 21 -4,-2.8 4,-1.1 1,-0.2 -2,-0.2 0.849 114.0 47.4 -55.4 -35.0 39.5 -5.5 79.7 152 152 A I H < S+ 0 0 5 -4,-2.0 6,-0.3 -5,-0.2 -1,-0.2 0.898 111.5 50.1 -72.6 -40.7 35.7 -5.3 80.1 153 153 A E H < S+ 0 0 141 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.898 108.3 54.1 -66.3 -39.5 35.3 -9.0 80.1 154 154 A R H < S+ 0 0 194 -4,-3.2 -1,-0.2 -5,-0.1 -2,-0.2 0.803 94.1 72.4 -67.4 -33.0 38.0 -9.4 82.8 155 155 A H S >< S- 0 0 22 -4,-1.1 3,-0.7 -5,-0.2 -37,-0.0 -0.722 75.7-145.0 -83.9 132.9 36.6 -7.1 85.4 156 156 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -38,-0.1 0.673 96.7 47.7 -72.8 -15.9 33.5 -8.7 87.0 157 157 A H T 3 S+ 0 0 54 -40,-0.1 -34,-2.7 -35,-0.1 2,-0.5 0.448 89.9 92.2-105.3 -0.6 31.7 -5.3 87.4 158 158 A F E < -l 123 0B 8 -3,-0.7 2,-0.4 -6,-0.3 -34,-0.2 -0.824 55.8-173.8 -94.9 129.0 32.2 -4.0 83.9 159 159 A V E -l 124 0B 55 -36,-2.5 -34,-3.4 -2,-0.5 2,-1.1 -0.986 23.9-141.7-128.5 132.5 29.4 -4.8 81.5 160 160 A L E +l 125 0B 34 -2,-0.4 -34,-0.2 -36,-0.2 -36,-0.1 -0.780 34.7 158.8 -92.1 97.4 29.2 -4.2 77.7 161 161 A E E + 0 0 27 -36,-1.8 37,-1.7 -2,-1.1 2,-0.3 0.736 57.8 19.7 -90.1 -27.6 25.6 -3.2 77.3 162 162 A G E -lm 126 198B 0 -37,-2.4 -35,-2.5 -3,-0.2 2,-0.3 -0.903 46.7-162.7-144.2 174.1 26.0 -1.3 74.0 163 163 A L E +lm 127 199B 1 35,-1.7 37,-2.1 -37,-0.3 2,-0.3 -0.955 28.2 159.0-156.0 126.6 27.8 -0.6 70.8 164 164 A Y E - 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0 0 121 -2,-0.4 4,-0.1 -3,-0.1 -5,-0.0 -0.600 39.4-126.6 -70.7 119.6 18.9 68.4 92.1 579 196 B P - 0 0 15 0, 0.0 -35,-0.1 0, 0.0 -34,-0.1 -0.116 23.6-100.6 -64.6 165.7 18.5 64.9 93.7 580 197 B P S S+ 0 0 91 0, 0.0 2,-0.5 0, 0.0 -35,-0.2 0.714 108.1 46.5 -60.3 -26.1 21.4 63.3 95.7 581 198 B L E +f 545 0G 15 -37,-1.6 -35,-1.8 2,-0.0 2,-0.5 -0.926 60.9 171.9-125.9 109.5 22.7 61.0 93.0 582 199 B V E +f 546 0G 2 -2,-0.5 17,-1.3 -37,-0.2 18,-0.7 -0.970 14.8 166.9-114.9 120.0 23.2 62.4 89.5 583 200 B H E +fg 547 600G 0 -37,-1.8 -35,-1.1 -2,-0.5 18,-0.1 -0.970 21.9 150.8-134.9 152.0 25.0 59.9 87.1 584 201 B C + 0 0 0 16,-0.6 -34,-0.6 -2,-0.3 2,-0.2 0.482 46.0 101.5-145.3 -30.5 25.6 59.7 83.3 585 202 B A - 0 0 0 15,-0.4 17,-2.3 12,-0.1 2,-0.1 -0.426 40.8-170.8 -79.1 133.5 28.9 57.8 82.7 586 203 B N > - 0 0 3 -2,-0.2 4,-1.7 15,-0.1 5,-0.2 -0.264 59.7 -71.4 -96.5-167.3 29.4 54.2 81.6 587 204 B S H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.884 132.6 51.5 -56.4 -41.0 33.0 52.8 81.7 588 205 B A H > S+ 0 0 1 1,-0.2 4,-1.4 2,-0.2 3,-0.3 0.942 111.8 40.9 -62.3 -55.3 34.0 54.9 78.7 589 206 B A H > S+ 0 0 2 1,-0.2 4,-2.1 2,-0.2 7,-0.2 0.737 114.8 54.0 -69.2 -23.3 33.0 58.3 79.8 590 207 B S H < S+ 0 0 0 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.781 113.5 40.7 -81.9 -27.3 34.2 57.7 83.4 591 208 B L H < S+ 0 0 6 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.632 123.5 40.3 -92.7 -17.0 37.7 56.7 82.3 592 209 B R H < S+ 0 0 49 -4,-1.4 -2,-0.2 -5,-0.2 -3,-0.2 0.846 133.1 17.2 -96.0 -42.3 37.8 59.4 79.6 593 210 B F >< + 0 0 57 -4,-2.1 3,-1.6 -5,-0.2 -2,-0.1 -0.498 67.5 167.4-131.3 63.5 36.2 62.4 81.5 594 211 B P T 3 S+ 0 0 27 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.625 76.1 54.5 -53.3 -19.7 36.2 61.5 85.2 595 212 B D T 3 S+ 0 0 141 1,-0.2 3,-0.4 2,-0.1 2,-0.2 0.701 100.1 59.3 -88.9 -22.9 35.3 65.1 86.3 596 213 B R S < S+ 0 0 159 -3,-1.6 -1,-0.2 -7,-0.2 3,-0.1 -0.274 79.7 92.7 -99.4 48.0 32.2 65.3 84.1 597 214 B T S > S- 0 0 1 -3,-0.4 3,-1.5 1,-0.4 -13,-0.2 0.080 78.0-145.7-123.4 17.3 30.6 62.3 85.9 598 215 B F T 3 - 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