==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-DEC-10 3PXV . COMPND 2 MOLECULE: NITROREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFITOBACTERIUM HAFNIENSE; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 754 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32442.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 531 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 11.7 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 . 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 . 1 0.1 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 . 53 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 247 32.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 1 11 0 0 3 1 0 0 0 2 2 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 0 PARALLEL BRIDGES PER LADDER . 8 0 4 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 2 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 X 0 0 115 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.9 60.9 58.2 97.4 2 2 A X + 0 0 147 4,-0.0 2,-0.3 5,-0.0 218,-0.0 -0.992 360.0 156.9-154.9 141.4 59.3 56.7 94.3 3 3 A N > - 0 0 39 -2,-0.3 4,-2.0 0, 0.0 5,-0.2 -0.848 58.8 -87.4-145.9 175.1 58.3 53.3 92.8 4 4 A E H > S+ 0 0 104 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.866 125.5 50.7 -61.1 -37.1 55.6 52.3 90.2 5 5 A T H > S+ 0 0 2 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 110.3 48.8 -69.2 -40.4 52.8 52.0 92.8 6 6 A L H > S+ 0 0 7 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.880 111.4 50.6 -66.7 -33.6 53.6 55.3 94.3 7 7 A K H X S+ 0 0 32 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.880 109.0 51.1 -70.6 -37.8 53.6 56.9 90.8 8 8 A V H X S+ 0 0 7 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.944 109.5 50.2 -62.7 -45.9 50.2 55.4 89.9 9 9 A I H < S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.906 115.3 44.1 -58.8 -42.3 48.7 56.7 93.2 10 10 A A H < S+ 0 0 34 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.765 117.9 42.4 -73.8 -30.9 50.1 60.2 92.4 11 11 A E H < S+ 0 0 112 -4,-2.0 -2,-0.2 -3,-0.1 -1,-0.2 0.625 83.1 111.9 -95.2 -15.8 49.1 60.3 88.7 12 12 A R < + 0 0 7 -4,-2.0 2,-0.3 -5,-0.2 109,-0.1 -0.348 45.5 171.1 -56.2 138.4 45.6 58.7 88.9 13 13 A Y - 0 0 37 163,-0.1 2,-0.8 117,-0.1 117,-0.5 -0.888 41.3 -95.6-142.7 170.7 43.0 61.4 88.1 14 14 A S - 0 0 26 -2,-0.3 2,-0.3 161,-0.2 117,-0.2 -0.851 38.4-150.1 -95.2 108.3 39.3 61.6 87.4 15 15 A C + 0 0 0 115,-2.3 3,-0.1 -2,-0.8 158,-0.1 -0.622 19.1 178.2 -77.4 134.4 38.7 61.5 83.7 16 16 A R + 0 0 81 -2,-0.3 2,-0.1 156,-0.3 74,-0.1 -0.153 68.7 54.4-127.8 36.1 35.6 63.3 82.5 17 17 A D - 0 0 26 155,-0.2 154,-2.6 72,-0.1 155,-1.7 -0.531 69.2-175.9-172.5 94.0 35.9 62.7 78.7 18 18 A F B -A 170 0A 7 72,-2.8 152,-0.2 152,-0.3 2,-0.1 -0.704 24.7-122.7-102.3 150.2 36.2 59.1 77.5 19 19 A K - 0 0 86 150,-3.1 150,-0.3 -2,-0.3 152,-0.1 -0.460 27.1-121.8 -80.2 162.6 36.8 57.6 74.0 20 20 A N S S+ 0 0 142 -2,-0.1 2,-0.2 72,-0.1 -1,-0.1 0.593 73.7 110.6 -85.2 -10.2 34.1 55.2 72.9 21 21 A E - 0 0 87 1,-0.1 148,-0.4 148,-0.1 -2,-0.1 -0.447 69.8-120.5 -74.9 134.8 36.3 52.1 72.2 22 22 A X - 0 0 78 -2,-0.2 -1,-0.1 146,-0.1 3,-0.1 -0.537 24.4-119.1 -72.9 124.4 35.8 49.2 74.6 23 23 A P - 0 0 5 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.364 44.1 -89.4 -62.4 147.7 38.9 48.1 76.6 24 24 A S > - 0 0 51 1,-0.1 4,-2.4 3,-0.1 3,-0.4 -0.069 28.3-117.5 -54.0 150.5 39.9 44.5 76.0 25 25 A D H > S+ 0 0 83 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.905 116.2 61.4 -55.0 -38.2 38.4 41.7 78.0 26 26 A E H > S+ 0 0 130 1,-0.2 4,-1.1 2,-0.2 165,-0.4 0.862 106.9 42.0 -60.4 -39.3 41.9 41.0 79.2 27 27 A L H > S+ 0 0 26 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.912 114.2 51.6 -71.7 -45.3 42.3 44.5 80.8 28 28 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.916 109.0 51.4 -57.1 -42.6 38.7 44.4 82.3 29 29 A Q H X S+ 0 0 73 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.836 108.0 51.9 -66.4 -33.1 39.4 41.0 83.8 30 30 A A H X S+ 0 0 9 -4,-1.1 4,-1.9 -5,-0.2 -1,-0.2 0.909 111.6 45.8 -69.2 -43.8 42.7 42.3 85.4 31 31 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.930 113.3 50.3 -61.9 -47.4 40.8 45.3 87.0 32 32 A A H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.885 110.1 50.6 -59.1 -40.2 38.0 43.0 88.2 33 33 A E H < S+ 0 0 44 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.857 108.9 51.1 -66.8 -39.3 40.6 40.6 89.8 34 34 A A H >< S+ 0 0 0 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.939 106.3 57.2 -61.7 -45.9 42.3 43.5 91.6 35 35 A A H >< S+ 0 0 0 -4,-2.4 3,-2.0 1,-0.3 -2,-0.2 0.908 103.3 50.0 -53.0 -50.0 38.9 44.6 92.9 36 36 A I T 3< S+ 0 0 0 -4,-1.7 334,-0.4 1,-0.3 -1,-0.3 0.580 101.1 66.2 -70.2 -7.0 38.2 41.2 94.6 37 37 A Q T < S+ 0 0 19 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.331 76.2 117.3 -89.2 2.2 41.6 41.4 96.2 38 38 A A < - 0 0 0 -3,-2.0 2,-0.1 -4,-0.1 77,-0.1 -0.461 68.5-122.7 -67.6 140.8 40.4 44.4 98.2 39 39 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 76,-0.1 -0.487 30.3-170.9 -80.0 162.1 40.4 43.9 102.0 40 40 A S > - 0 0 15 -2,-0.1 3,-2.7 74,-0.1 68,-0.1 -0.981 36.3 -79.1-152.0 148.1 37.2 44.3 104.0 41 41 A G G > S- 0 0 28 -2,-0.3 3,-3.1 1,-0.3 4,-0.3 -0.226 118.1 -5.6 -50.5 131.3 36.2 44.3 107.6 42 42 A X G 3 S- 0 0 170 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.743 116.4 -83.3 52.9 24.7 36.1 40.8 108.9 43 43 A N G < S+ 0 0 85 -3,-2.7 -1,-0.3 1,-0.1 -2,-0.2 0.802 88.5 149.0 48.3 33.0 36.7 39.7 105.3 44 44 A R < - 0 0 70 -3,-3.1 3,-0.2 2,-0.1 -2,-0.1 0.788 34.8-162.1 -67.2 -30.5 32.8 40.2 105.0 45 45 A Q + 0 0 13 -4,-0.3 2,-2.1 1,-0.2 -1,-0.1 0.894 13.1 179.1 44.8 55.1 33.1 41.2 101.3 46 46 A A + 0 0 2 55,-0.1 55,-1.2 58,-0.1 2,-0.3 -0.410 53.0 73.7 -84.9 58.6 29.6 42.8 101.4 47 47 A W B -B 100 0B 0 -2,-2.1 2,-0.3 53,-0.2 53,-0.2 -0.948 63.5-145.7-157.9 169.5 30.0 43.7 97.8 48 48 A R - 0 0 68 51,-1.1 2,-0.6 -2,-0.3 326,-0.2 -0.940 17.1-132.3-138.5 161.4 30.1 42.5 94.2 49 49 A V E -c 374 0B 0 324,-3.1 326,-2.1 -2,-0.3 2,-0.7 -0.945 25.5-176.5-118.8 105.1 32.1 43.5 91.2 50 50 A I E -cD 375 97B 0 47,-2.1 47,-2.5 -2,-0.6 2,-0.8 -0.911 13.8-154.1-112.4 110.4 29.8 43.9 88.2 51 51 A V E -cD 376 96B 0 324,-2.8 326,-3.3 -2,-0.7 2,-0.7 -0.785 13.9-159.3 -86.9 111.3 31.5 44.8 84.9 52 52 A V E +cD 377 95B 0 43,-3.4 43,-1.9 -2,-0.8 326,-0.2 -0.842 30.2 154.6-101.4 109.6 28.9 46.6 82.8 53 53 A K + 0 0 26 324,-3.2 2,-0.7 -2,-0.7 325,-0.2 0.429 37.7 115.2-108.5 -4.5 29.6 46.6 79.0 54 54 A N > - 0 0 23 323,-1.2 4,-2.1 324,-0.2 5,-0.2 -0.575 48.2-163.6 -78.0 110.6 25.9 47.0 77.9 55 55 A K H > S+ 0 0 150 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.890 87.1 52.2 -59.8 -46.2 25.6 50.4 76.1 56 56 A E H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.899 108.7 51.0 -62.1 -39.9 21.8 50.5 76.3 57 57 A L H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.960 113.3 45.7 -62.7 -47.9 21.8 49.9 80.1 58 58 A X H X S+ 0 0 8 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.911 111.2 52.3 -61.2 -42.1 24.3 52.7 80.7 59 59 A Q H X S+ 0 0 91 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.849 112.7 45.0 -62.8 -36.6 22.4 55.1 78.4 60 60 A E H X S+ 0 0 40 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.851 113.3 48.6 -75.2 -38.4 19.1 54.5 80.3 61 61 A X H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.903 113.4 49.3 -66.3 -40.8 20.8 54.7 83.7 62 62 A E H X S+ 0 0 41 -4,-2.7 4,-2.4 -5,-0.2 -2,-0.2 0.942 112.4 46.7 -63.1 -49.1 22.4 57.9 82.5 63 63 A A H X S+ 0 0 59 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.942 114.5 46.9 -56.6 -51.1 19.1 59.3 81.2 64 64 A E H X S+ 0 0 51 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.920 111.7 52.4 -60.2 -42.7 17.2 58.4 84.4 65 65 A G H X S+ 0 0 0 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.919 111.4 45.2 -57.7 -47.5 20.0 59.9 86.5 66 66 A L H X S+ 0 0 32 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.905 108.7 55.8 -62.9 -46.1 19.9 63.2 84.7 67 67 A A H X S+ 0 0 54 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.873 104.0 56.3 -54.8 -40.5 16.1 63.4 84.8 68 68 A Y H < S+ 0 0 87 -4,-1.9 4,-0.4 2,-0.2 3,-0.2 0.934 111.0 41.8 -58.2 -49.9 16.4 63.0 88.6 69 69 A L H >< S+ 0 0 3 -4,-1.5 3,-1.5 1,-0.2 9,-0.3 0.914 111.2 57.3 -63.0 -42.5 18.6 66.1 88.9 70 70 A A H 3< S+ 0 0 35 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.833 103.7 53.9 -58.3 -33.1 16.5 68.0 86.3 71 71 A G T 3< S+ 0 0 69 -4,-1.8 -1,-0.3 -3,-0.2 -2,-0.2 0.510 82.8 107.7 -83.1 -6.9 13.4 67.5 88.5 72 72 A X S < S- 0 0 74 -3,-1.5 6,-0.1 -4,-0.4 -3,-0.0 -0.460 73.8-131.2 -69.4 141.9 14.9 69.0 91.7 73 73 A E S S+ 0 0 115 1,-0.2 2,-1.1 -2,-0.1 -1,-0.1 0.902 103.3 67.0 -60.0 -37.8 13.6 72.5 92.8 74 74 A D S S- 0 0 108 1,-0.1 3,-0.4 4,-0.0 4,-0.4 -0.712 70.3-173.1 -85.0 98.3 17.3 73.4 93.2 75 75 A Q > + 0 0 81 -2,-1.1 4,-2.6 1,-0.2 5,-0.2 0.478 54.5 104.5 -73.2 -1.1 18.5 73.3 89.5 76 76 A S H > S+ 0 0 73 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.915 80.4 39.4 -46.8 -67.2 22.2 73.8 90.6 77 77 A S H > S+ 0 0 29 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.813 113.2 56.9 -60.1 -31.9 23.7 70.3 90.2 78 78 A Y H > S+ 0 0 61 -4,-0.4 4,-1.9 -9,-0.3 -1,-0.2 0.971 108.5 48.6 -62.3 -48.3 21.6 69.7 87.0 79 79 A N H X S+ 0 0 87 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.759 106.8 56.0 -58.8 -33.5 23.3 72.9 85.6 80 80 A R H X S+ 0 0 43 -4,-1.5 4,-2.5 2,-0.2 6,-0.2 0.988 108.6 45.9 -63.8 -56.8 26.8 71.7 86.6 81 81 A I H <>S+ 0 0 1 -4,-2.0 5,-2.8 1,-0.3 6,-0.4 0.845 113.3 50.8 -55.3 -37.5 26.5 68.5 84.7 82 82 A X H ><5S+ 0 0 82 -4,-1.9 3,-1.6 3,-0.2 -1,-0.3 0.903 108.5 50.4 -68.2 -39.7 25.1 70.4 81.7 83 83 A E H 3<5S+ 0 0 94 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.863 106.8 57.9 -66.0 -31.1 28.1 72.9 81.8 84 84 A R T 3<5S- 0 0 102 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.417 139.2 -80.3 -74.6 1.4 30.3 69.7 81.9 85 85 A G T < 5 - 0 0 51 -3,-1.6 -3,-0.2 -5,-0.2 -2,-0.2 0.400 58.7 -95.6 114.1 -2.5 28.8 68.5 78.6 86 86 A G S - 0 0 85 -6,-0.4 3,-0.7 -3,-0.1 -1,-0.2 -0.944 47.0-162.8-110.0 119.4 26.9 63.4 80.0 88 88 A L T 3 S+ 0 0 1 -2,-0.6 47,-0.1 1,-0.2 -1,-0.1 0.838 97.2 35.4 -68.0 -32.0 26.6 61.8 83.5 89 89 A F T > S- 0 0 4 3,-0.1 3,-2.6 46,-0.1 -1,-0.2 0.192 104.2-127.2-106.0 10.4 29.2 59.1 82.4 90 90 A Y T < - 0 0 10 -3,-0.7 -72,-2.8 1,-0.3 -2,-0.1 0.728 69.8 -57.9 48.1 34.3 31.3 61.4 80.2 91 91 A G T 3 S+ 0 0 30 1,-0.2 -1,-0.3 -74,-0.2 -75,-0.0 0.601 84.8 167.4 76.3 14.4 31.0 58.9 77.3 92 92 A A < - 0 0 11 -3,-2.6 -1,-0.2 1,-0.1 76,-0.2 -0.391 29.1-152.5 -60.4 135.6 32.5 55.9 79.2 93 93 A P S S+ 0 0 18 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.484 74.1 10.4 -86.9 -9.6 31.9 52.8 77.3 94 94 A C E - E 0 167B 0 73,-0.9 73,-2.5 -36,-0.0 2,-0.3 -0.974 62.2-171.6-159.8 164.0 31.9 50.6 80.4 95 95 A X E -DE 52 166B 0 -43,-1.9 -43,-3.4 -2,-0.3 2,-0.6 -0.983 25.1-123.8-156.9 159.0 31.8 50.7 84.1 96 96 A I E -DE 51 165B 0 69,-2.4 69,-2.3 -2,-0.3 2,-0.5 -0.964 26.3-159.0-108.5 117.6 32.1 48.6 87.2 97 97 A V E -DE 50 164B 0 -47,-2.5 -47,-2.1 -2,-0.6 67,-0.2 -0.876 0.9-158.6 -97.1 130.6 29.1 48.9 89.5 98 98 A V E - 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0 0 85 -165,-0.4 2,-0.3 1,-0.1 0, 0.0 -0.182 360.0-162.2 -56.5 147.1 47.8 40.4 83.3 192 2 B X + 0 0 120 4,-0.0 2,-0.3 3,-0.0 -1,-0.1 -0.966 24.9 151.2-142.3 149.3 50.4 41.6 85.7 193 3 B N > - 0 0 36 -2,-0.3 4,-1.6 1,-0.0 5,-0.2 -0.899 59.9 -85.5-157.6 176.7 52.5 44.7 86.6 194 4 B E H > S+ 0 0 103 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.852 125.2 49.4 -66.2 -37.2 54.1 45.9 89.8 195 5 B T H > S+ 0 0 2 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.907 111.7 48.5 -65.6 -45.0 51.0 47.7 91.1 196 6 B L H > S+ 0 0 7 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.782 110.3 53.1 -65.3 -28.4 48.8 44.7 90.4 197 7 B K H X S+ 0 0 115 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.922 108.7 49.5 -72.6 -39.8 51.4 42.6 92.2 198 8 B V H X S+ 0 0 10 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.901 110.4 50.1 -63.3 -41.4 51.2 44.9 95.2 199 9 B I H < S+ 0 0 0 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.938 114.6 45.5 -61.6 -43.2 47.4 44.7 95.1 200 10 B A H < S+ 0 0 34 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.831 116.0 43.2 -69.8 -38.6 47.6 40.9 95.1 201 11 B E H < S+ 0 0 74 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.604 81.6 114.7 -86.8 -13.7 50.3 40.5 97.8 202 12 B R < + 0 0 6 -4,-1.4 2,-0.3 -3,-0.3 109,-0.1 -0.384 43.3 169.7 -61.7 130.7 48.9 43.0 100.3 203 13 B Y - 0 0 39 163,-0.1 2,-0.8 117,-0.1 117,-0.5 -0.913 41.3 -96.4-140.7 163.2 47.8 41.0 103.4 204 14 B S B -h 320 0C 23 -2,-0.3 2,-0.4 161,-0.2 117,-0.2 -0.742 38.3-150.9 -86.4 110.6 46.7 41.8 106.9 205 15 B C + 0 0 0 115,-2.4 3,-0.1 -2,-0.8 158,-0.1 -0.675 20.5 175.2 -83.6 132.0 49.7 41.6 109.3 206 16 B R + 0 0 105 -2,-0.4 2,-0.2 156,-0.4 -1,-0.1 -0.044 66.0 53.8-125.5 35.1 48.9 40.6 112.9 207 17 B D - 0 0 26 155,-0.2 154,-3.2 72,-0.1 155,-1.3 -0.638 67.6-176.3-169.3 96.8 52.4 40.2 114.4 208 18 B F B -M 360 0D 10 72,-2.4 152,-0.2 152,-0.2 2,-0.1 -0.769 24.2-126.3-104.7 148.3 54.8 43.1 114.1 209 19 B K - 0 0 97 150,-2.7 150,-0.4 -2,-0.3 152,-0.1 -0.394 31.6-115.3 -76.9 163.3 58.5 43.6 115.1 210 20 B N S S+ 0 0 145 72,-0.1 2,-0.2 -2,-0.1 -1,-0.1 0.606 76.7 121.6 -81.0 -7.8 59.2 46.7 117.3 211 21 B E - 0 0 113 148,-0.1 148,-0.4 1,-0.1 -2,-0.1 -0.355 61.5-131.8 -62.6 123.9 61.3 48.3 114.6 212 22 B X - 0 0 75 -2,-0.2 146,-0.1 146,-0.1 -1,-0.1 -0.541 18.8-118.9 -76.4 132.3 60.0 51.7 113.6 213 23 B P - 0 0 1 0, 0.0 -1,-0.1 0, 0.0 146,-0.0 -0.428 42.7 -95.8 -64.7 149.9 59.7 52.4 109.8 214 24 B S > - 0 0 56 1,-0.1 4,-2.5 -2,-0.1 5,-0.2 -0.266 23.1-118.6 -66.8 155.2 61.9 55.3 108.8 215 25 B D H > S+ 0 0 91 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.851 115.7 63.0 -59.4 -36.1 60.5 58.9 108.5 216 26 B E H > S+ 0 0 132 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.943 110.3 37.8 -53.1 -50.4 61.5 58.7 104.8 217 27 B L H > S+ 0 0 26 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.890 113.8 53.9 -71.4 -42.6 59.0 55.8 104.4 218 28 B L H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.896 110.6 49.0 -58.6 -39.9 56.3 57.1 106.7 219 29 B Q H X S+ 0 0 73 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.904 108.4 51.8 -66.4 -43.8 56.3 60.4 104.7 220 30 B A H X S+ 0 0 16 -4,-1.7 4,-1.7 -5,-0.2 -2,-0.2 0.890 112.2 48.3 -59.4 -40.5 56.0 58.6 101.3 221 31 B I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.884 112.5 45.6 -68.4 -42.1 53.0 56.7 102.7 222 32 B A H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.835 111.2 53.6 -73.7 -27.8 51.3 59.8 104.1 223 33 B E H < S+ 0 0 45 -4,-2.3 4,-0.5 2,-0.2 -2,-0.2 0.891 108.9 50.5 -70.0 -36.8 52.0 61.7 100.8 224 34 B A H >< S+ 0 0 1 -4,-1.7 3,-1.3 -5,-0.2 -2,-0.2 0.925 106.3 55.6 -65.9 -41.9 50.3 58.8 99.0 225 35 B A H >< S+ 0 0 0 -4,-2.1 3,-2.2 1,-0.3 -2,-0.2 0.928 103.3 52.8 -57.9 -45.7 47.3 59.0 101.3 226 36 B I T 3< S+ 0 0 0 -4,-1.8 -46,-0.3 1,-0.3 -1,-0.3 0.614 98.8 66.2 -70.5 -7.7 46.6 62.6 100.6 227 37 B Q T < S+ 0 0 21 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.418 77.6 117.2 -89.5 1.2 46.6 61.8 96.9 228 38 B A < - 0 0 0 -3,-2.2 2,-0.1 -4,-0.2 77,-0.1 -0.397 69.6-119.2 -65.7 140.4 43.5 59.7 97.5 229 39 B P - 0 0 10 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.511 30.2-168.8 -78.9 157.1 40.4 60.9 95.7 230 40 B S > - 0 0 14 -2,-0.1 3,-2.8 74,-0.1 68,-0.1 -0.995 34.3 -87.7-145.5 142.8 37.3 62.0 97.6 231 41 B G G > S- 0 0 30 -2,-0.3 3,-1.9 66,-0.3 4,-0.2 -0.254 116.0 -2.2 -49.7 129.9 33.7 62.8 96.6 232 42 B X G 3 S- 0 0 134 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.631 115.8 -88.1 57.3 17.1 33.5 66.6 95.6 233 43 B N G < S+ 0 0 82 -3,-2.8 -1,-0.3 1,-0.1 -2,-0.2 0.777 88.1 146.4 51.0 28.5 37.2 66.7 96.5 234 44 B R < - 0 0 71 -3,-1.9 3,-0.1 2,-0.1 -2,-0.1 0.694 37.7-161.1 -68.4 -22.8 35.9 67.5 100.1 235 45 B Q - 0 0 9 1,-0.2 2,-1.9 -4,-0.2 -1,-0.1 0.865 13.0-179.6 39.4 55.1 38.8 65.6 101.7 236 46 B A + 0 0 5 55,-0.1 55,-1.4 58,-0.1 2,-0.3 -0.277 52.1 74.3 -82.5 52.0 36.8 65.3 105.0 237 47 B W B -I 290 0C 1 -2,-1.9 2,-0.3 53,-0.2 53,-0.2 -0.847 64.4-142.9-147.7 175.7 39.7 63.5 106.6 238 48 B R - 0 0 69 51,-0.8 2,-0.6 -2,-0.3 -54,-0.2 -0.962 16.0-132.5-143.3 158.1 43.2 64.0 108.1 239 49 B V E -g 184 0C 0 -56,-3.2 -54,-2.2 -2,-0.3 2,-0.7 -0.907 25.3-177.8-117.0 99.7 46.3 61.8 108.0 240 50 B I E -gJ 185 287C 1 47,-2.1 47,-2.5 -2,-0.6 2,-0.9 -0.884 13.1-156.4-103.7 108.2 47.8 61.6 111.5 241 51 B V E -gJ 186 286C 0 -56,-2.8 -54,-2.3 -2,-0.7 2,-0.5 -0.760 15.2-161.2 -87.2 106.4 51.0 59.5 111.6 242 52 B V E +gJ 187 285C 0 43,-3.3 43,-2.1 -2,-0.9 -54,-0.2 -0.798 30.9 153.0 -98.0 125.8 51.3 58.3 115.2 243 53 B K + 0 0 26 -56,-2.7 2,-0.6 -2,-0.5 -55,-0.2 0.386 36.1 116.8-123.7 -5.8 54.6 57.1 116.5 244 54 B N > - 0 0 47 -57,-1.0 4,-1.9 1,-0.2 5,-0.1 -0.578 48.0-161.5 -75.3 115.3 54.2 57.8 120.3 245 55 B K H > S+ 0 0 151 -2,-0.6 4,-3.0 1,-0.2 5,-0.2 0.908 86.6 54.4 -63.8 -44.9 54.3 54.4 122.1 246 56 B E H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.940 110.3 45.4 -56.1 -50.9 52.7 55.7 125.3 247 57 B L H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.892 112.9 51.7 -62.3 -41.2 49.6 57.0 123.5 248 58 B X H X S+ 0 0 8 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.947 110.8 47.0 -61.2 -49.2 49.3 53.8 121.4 249 59 B Q H X S+ 0 0 97 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.859 112.1 51.7 -59.5 -38.2 49.4 51.6 124.6 250 60 B E H X S+ 0 0 41 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.922 110.4 46.2 -68.4 -41.7 46.8 53.8 126.3 251 61 B X H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.864 113.9 50.9 -68.0 -34.2 44.4 53.7 123.4 252 62 B E H X S+ 0 0 37 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.941 111.2 45.9 -67.4 -48.6 44.9 49.9 123.2 253 63 B A H X S+ 0 0 63 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.858 114.5 48.7 -64.7 -36.7 44.3 49.3 126.9 254 64 B E H X S+ 0 0 37 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.934 110.4 51.8 -66.8 -45.4 41.2 51.5 126.8 255 65 B G H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 3,-0.4 0.962 111.2 46.6 -54.6 -54.7 40.0 49.7 123.7 256 66 B L H X S+ 0 0 28 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.855 110.5 53.8 -55.4 -40.0 40.4 46.3 125.4 257 67 B A H X S+ 0 0 54 -4,-1.7 4,-0.7 2,-0.2 -1,-0.2 0.839 105.3 52.8 -68.8 -32.5 38.7 47.6 128.6 258 68 B Y H >X S+ 0 0 86 -4,-2.1 3,-0.9 -3,-0.4 4,-0.6 0.951 113.5 44.0 -65.3 -48.2 35.6 48.7 126.7 259 69 B L H >< S+ 0 0 7 -4,-2.0 3,-1.2 1,-0.3 9,-0.3 0.928 112.3 51.8 -61.1 -46.8 35.3 45.3 125.1 260 70 B A H 3< S+ 0 0 28 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.599 105.8 59.7 -66.1 -11.7 36.0 43.6 128.5 261 71 B G H << S+ 0 0 63 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.588 81.3 100.1 -91.6 -14.8 33.2 45.8 130.0 262 72 B X S << S- 0 0 83 -3,-1.2 6,-0.0 -4,-0.6 3,-0.0 -0.301 80.9-119.3 -69.2 159.3 30.2 44.7 127.8 263 73 B E S S+ 0 0 187 1,-0.2 2,-0.8 2,-0.1 -1,-0.1 0.844 109.4 56.4 -63.0 -39.4 27.7 42.1 129.1 264 74 B D + 0 0 129 1,-0.1 3,-0.4 -5,-0.0 4,-0.2 -0.887 65.8 178.3-101.4 103.9 28.7 39.8 126.2 265 75 B Q > + 0 0 84 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.408 49.0 109.2 -85.3 -2.0 32.4 39.3 126.6 266 76 B S H > S+ 0 0 88 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.856 79.5 47.6 -43.6 -52.5 32.6 36.9 123.6 267 77 B S H > S+ 0 0 62 -3,-0.4 4,-1.8 1,-0.2 -1,-0.3 0.930 111.6 48.8 -59.9 -47.0 34.4 39.4 121.4 268 78 B Y H > S+ 0 0 52 -9,-0.3 4,-1.8 -4,-0.2 -1,-0.2 0.817 111.4 52.3 -64.0 -28.7 36.9 40.3 124.2 269 79 B N H X S+ 0 0 65 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.876 103.9 53.8 -75.8 -37.5 37.5 36.6 124.7 270 80 B R H X S+ 0 0 41 -4,-2.2 4,-0.7 -5,-0.2 -2,-0.2 0.932 111.9 48.7 -60.6 -41.8 38.2 35.8 121.0 271 81 B I H ><>S+ 0 0 1 -4,-1.8 5,-2.5 1,-0.2 3,-0.6 0.876 108.3 50.5 -63.9 -43.8 40.9 38.6 121.2 272 82 B X H 3<5S+ 0 0 95 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.797 110.6 51.9 -66.8 -26.3 42.5 37.3 124.4 273 83 B E H 3<5S+ 0 0 161 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.647 106.1 54.4 -80.2 -19.6 42.8 33.9 122.8 274 84 B R T <<5S- 0 0 123 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.424 140.6 -66.5 -94.3 -0.6 44.4 35.3 119.7 275 85 B G T 5 - 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0 0 55 1,-0.1 4,-2.4 4,-0.0 3,-0.4 -0.248 26.1-118.9 -60.9 151.4 28.3 24.6 53.3 594 25 D D H > S+ 0 0 93 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.763 115.4 62.1 -60.6 -25.2 26.7 21.2 53.5 595 26 D E H > S+ 0 0 128 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.908 107.5 40.1 -67.3 -45.1 27.4 21.3 57.2 596 27 D L H > S+ 0 0 27 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.889 115.2 52.0 -71.4 -40.5 25.2 24.4 57.8 597 28 D L H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.926 109.0 51.4 -63.6 -40.8 22.5 23.1 55.4 598 29 D Q H X S+ 0 0 75 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.936 109.9 48.6 -61.5 -44.3 22.5 19.8 57.3 599 30 D A H X S+ 0 0 15 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.848 112.6 49.5 -64.6 -34.6 22.0 21.6 60.7 600 31 D I H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.911 111.2 47.2 -70.1 -44.6 19.2 23.7 59.2 601 32 D A H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.846 111.4 53.3 -63.7 -35.2 17.4 20.6 57.8 602 33 D E H X S+ 0 0 41 -4,-2.1 4,-0.6 -5,-0.2 -1,-0.2 0.862 107.7 50.1 -69.2 -36.1 17.9 18.9 61.2 603 34 D A H >< S+ 0 0 2 -4,-1.6 3,-1.1 -5,-0.2 -2,-0.2 0.931 106.8 57.9 -66.5 -41.1 16.3 21.9 62.9 604 35 D A H >< S+ 0 0 0 -4,-2.2 3,-2.1 1,-0.3 -2,-0.2 0.939 103.9 48.5 -52.7 -54.2 13.4 21.6 60.4 605 36 D I H 3< S+ 0 0 0 -4,-1.9 -46,-0.4 1,-0.3 -1,-0.3 0.598 99.3 68.8 -68.3 -10.0 12.5 18.0 61.4 606 37 D Q T << S+ 0 0 25 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.403 76.4 119.4 -85.6 2.6 12.5 19.0 65.1 607 38 D A < - 0 0 0 -3,-2.1 2,-0.2 -4,-0.1 77,-0.1 -0.432 67.7-121.2 -66.7 138.7 9.4 21.1 64.3 608 39 D P - 0 0 11 0, 0.0 2,-0.3 0, 0.0 76,-0.1 -0.530 31.7-172.4 -76.9 152.4 6.3 20.1 66.3 609 40 D S > - 0 0 17 -2,-0.2 3,-2.4 74,-0.1 2,-0.1 -0.977 35.9 -81.3-144.6 154.8 3.2 19.1 64.4 610 41 D G G > S- 0 0 26 -2,-0.3 3,-2.2 1,-0.3 4,-0.2 -0.350 115.6 -9.3 -58.4 127.8 -0.5 18.3 65.2 611 42 D X G 3 S- 0 0 154 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.718 115.8 -83.7 55.0 21.0 -0.7 14.7 66.5 612 43 D N G < S+ 0 0 81 -3,-2.4 -1,-0.3 1,-0.1 -2,-0.2 0.810 87.8 147.0 52.6 32.5 2.9 14.4 65.3 613 44 D R < - 0 0 76 -3,-2.2 3,-0.1 2,-0.1 -2,-0.1 0.776 37.4-160.0 -69.4 -26.5 1.6 13.7 61.8 614 45 D Q - 0 0 12 1,-0.2 2,-2.1 -4,-0.2 -3,-0.0 0.919 12.7-178.0 43.5 55.0 4.6 15.4 60.2 615 46 D A + 0 0 4 55,-0.1 55,-1.4 58,-0.1 2,-0.3 -0.269 52.7 69.5 -80.6 54.2 2.6 15.9 57.0 616 47 D W B -V 669 0G 1 -2,-2.1 2,-0.3 53,-0.2 53,-0.2 -0.906 64.1-141.2-154.5 173.9 5.6 17.5 55.4 617 48 D R - 0 0 66 51,-0.9 2,-0.7 -2,-0.3 -54,-0.2 -0.967 17.2-131.3-141.2 160.9 9.1 16.9 54.0 618 49 D V E -t 563 0G 0 -56,-2.6 -54,-1.9 -2,-0.3 2,-0.8 -0.890 26.6-175.5-115.3 94.4 12.3 19.0 54.0 619 50 D I E -tW 564 666G 0 47,-2.3 47,-2.6 -2,-0.7 2,-0.8 -0.844 11.7-156.1 -98.2 107.2 13.7 19.1 50.5 620 51 D V E -tW 565 665G 0 -56,-3.0 -54,-2.6 -2,-0.8 2,-0.6 -0.738 12.8-159.9 -84.6 108.7 17.1 20.9 50.3 621 52 D V E +tW 566 664G 0 43,-3.5 43,-1.8 -2,-0.8 -54,-0.2 -0.813 30.7 154.2 -97.5 117.8 17.4 22.1 46.7 622 53 D K + 0 0 27 -56,-3.1 2,-0.6 -2,-0.6 -55,-0.2 0.337 38.2 115.2-116.6 1.9 20.9 23.0 45.5 623 54 D N > - 0 0 48 -57,-1.0 4,-1.9 -56,-0.2 5,-0.2 -0.654 48.9-162.1 -84.0 114.7 20.3 22.4 41.7 624 55 D K H > S+ 0 0 150 -2,-0.6 4,-2.6 1,-0.2 -1,-0.2 0.894 86.4 51.2 -61.8 -46.0 20.7 25.7 39.9 625 56 D E H > S+ 0 0 97 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.899 108.8 51.4 -60.0 -45.5 18.9 24.7 36.7 626 57 D L H > S+ 0 0 3 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.937 112.1 46.2 -60.5 -48.6 15.8 23.5 38.6 627 58 D X H X S+ 0 0 8 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.902 112.3 51.8 -59.6 -43.4 15.5 26.7 40.5 628 59 D Q H X S+ 0 0 89 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.936 112.0 45.6 -60.3 -44.6 16.0 28.7 37.3 629 60 D E H X S+ 0 0 45 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.920 114.4 47.5 -66.0 -43.9 13.2 26.8 35.6 630 61 D X H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.929 112.5 50.3 -61.4 -47.6 10.9 27.1 38.6 631 62 D E H X S+ 0 0 41 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.943 113.0 44.9 -55.2 -53.7 11.6 30.8 38.9 632 63 D A H X S+ 0 0 61 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.796 112.7 51.4 -62.5 -34.0 10.9 31.5 35.2 633 64 D E H X S+ 0 0 36 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.900 110.5 49.7 -71.9 -39.5 7.8 29.4 35.2 634 65 D G H X S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 3,-0.4 0.962 111.8 46.6 -61.4 -51.2 6.5 31.3 38.2 635 66 D L H X S+ 0 0 26 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.874 109.3 56.3 -57.2 -37.7 7.2 34.6 36.5 636 67 D A H X S+ 0 0 55 -4,-1.8 4,-0.9 2,-0.2 -1,-0.2 0.850 104.6 52.2 -65.1 -34.1 5.5 33.3 33.4 637 68 D Y H >< S+ 0 0 88 -4,-1.7 3,-0.8 -3,-0.4 4,-0.4 0.957 110.1 47.7 -67.1 -48.2 2.3 32.6 35.3 638 69 D L H >< S+ 0 0 8 -4,-2.1 3,-1.1 1,-0.2 9,-0.4 0.912 111.4 51.9 -57.5 -39.6 2.2 36.1 36.8 639 70 D A H 3< S+ 0 0 30 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.690 103.7 59.2 -71.6 -17.3 2.8 37.5 33.2 640 71 D G T << S+ 0 0 65 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.481 81.6 107.0 -91.0 -2.7 -0.1 35.5 31.8 641 72 D X S < S- 0 0 80 -3,-1.1 6,-0.0 -4,-0.4 -3,-0.0 -0.411 78.5-121.4 -76.0 152.2 -2.8 36.9 34.0 642 73 D E S S+ 0 0 184 1,-0.2 2,-0.8 -2,-0.1 -1,-0.1 0.863 110.9 52.9 -54.6 -40.0 -5.4 39.4 32.7 643 74 D D - 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