==== 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 HYDROLASE 25-MAR-09 3GRI . COMPND 2 MOLECULE: DIHYDROOROTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS MW . AUTHOR J.S.BRUNZELLE,Z.WAWRZAK,T.SKARINA,O.ONOPRIYENKO,A.SAVCHENKO, . 845 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31855.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 576 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 9.8 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 . 6 0.7 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 . 71 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 199 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 2.8 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 2 4 3 1 2 2 2 0 3 2 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 8 6 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 . 4 2 1 5 4 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 ANTIPARALLEL BRIDGES PER LADDER . 6 0 2 3 1 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 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 0 100 0, 0.0 40,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 148.4 90.0 6.4 46.9 2 2 A K E -Ab 22 41A 71 20,-2.1 20,-3.5 38,-0.2 2,-0.4 -0.971 360.0-158.4-136.7 148.0 86.4 5.1 46.7 3 3 A L E -Ab 21 42A 5 38,-1.7 40,-2.0 -2,-0.3 2,-0.9 -0.978 7.8-152.8-133.5 121.9 84.8 2.1 45.0 4 4 A I E -Ab 20 43A 8 16,-2.7 16,-2.3 -2,-0.4 2,-0.3 -0.839 24.5-165.4 -92.0 107.0 81.1 1.8 44.1 5 5 A K E + b 0 44A 73 38,-2.7 40,-3.2 -2,-0.9 41,-0.6 -0.770 56.9 13.3 -98.0 142.1 80.4 -1.9 44.1 6 6 A N S S+ 0 0 83 -2,-0.3 41,-1.1 1,-0.2 -1,-0.2 0.397 82.3 138.1 84.3 6.0 77.3 -3.7 42.6 7 7 A G - 0 0 1 11,-0.3 11,-2.2 -3,-0.3 2,-0.4 -0.267 46.2-130.6 -78.1 163.7 75.6 -0.9 40.6 8 8 A K E -Ef 17 49B 87 40,-2.1 42,-4.3 9,-0.2 2,-0.3 -0.957 21.2-164.2-114.6 140.9 74.1 -1.1 37.1 9 9 A V E -E 16 0B 21 7,-3.2 7,-2.9 -2,-0.4 2,-0.5 -0.855 24.2-105.5-122.5 156.9 74.9 1.3 34.3 10 10 A L E +E 15 0B 39 40,-0.4 2,-0.5 -2,-0.3 5,-0.2 -0.712 30.8 178.8 -85.9 123.4 73.2 2.1 31.0 11 11 A Q E > S-E 14 0B 39 3,-2.4 2,-1.1 -2,-0.5 3,-0.5 -0.952 71.7 -43.8-125.3 108.4 74.9 0.8 27.8 12 12 A N T 3 S- 0 0 162 -2,-0.5 -2,-0.1 1,-0.2 3,-0.0 -0.621 126.7 -24.5 68.8 -95.2 72.9 1.8 24.7 13 13 A G T 3 S+ 0 0 64 -2,-1.1 2,-0.3 333,-0.1 -1,-0.2 -0.144 121.4 76.3-140.0 41.1 69.3 1.0 25.9 14 14 A E E < S-E 11 0B 51 -3,-0.5 -3,-2.4 331,-0.0 2,-0.4 -0.988 74.5-114.2-148.9 152.9 69.8 -1.6 28.6 15 15 A L E -E 10 0B 58 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.753 38.1-174.9 -87.6 135.7 71.0 -1.8 32.2 16 16 A Q E -E 9 0B 109 -7,-2.9 -7,-3.2 -2,-0.4 2,-0.1 -0.993 29.9-101.0-138.8 143.9 74.2 -3.7 32.8 17 17 A Q E +E 8 0B 136 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.333 52.5 152.4 -58.2 132.3 76.4 -4.9 35.8 18 18 A A - 0 0 7 -11,-2.2 -11,-0.3 -2,-0.1 2,-0.2 -0.857 34.3-144.7-168.4 129.9 79.4 -2.7 36.4 19 19 A D E - C 0 31A 13 12,-3.5 12,-2.2 -2,-0.2 2,-0.4 -0.646 19.2-146.7 -93.0 151.6 81.7 -1.7 39.3 20 20 A I E -AC 4 30A 0 -16,-2.3 -16,-2.7 -2,-0.2 2,-0.5 -0.963 5.1-158.9-129.7 117.7 83.2 1.9 39.5 21 21 A L E -AC 3 29A 40 8,-1.8 7,-2.1 -2,-0.4 8,-1.6 -0.813 13.0-160.0 -97.9 127.6 86.6 2.8 40.9 22 22 A I E -AC 2 27A 2 -20,-3.5 -20,-2.1 -2,-0.5 2,-0.6 -0.914 10.5-166.9-115.4 129.2 87.0 6.5 42.0 23 23 A D E > - C 0 26A 70 3,-2.0 3,-1.5 -2,-0.4 2,-0.8 -0.866 61.4 -62.7-117.1 95.5 90.3 8.3 42.4 24 24 A G T 3 S- 0 0 46 -2,-0.6 -2,-0.0 1,-0.3 4,-0.0 -0.570 119.5 -9.4 75.3-104.9 89.8 11.6 44.2 25 25 A K T 3 S+ 0 0 134 -2,-0.8 348,-2.6 391,-0.1 -1,-0.3 0.587 130.6 56.0-101.1 -17.7 87.6 13.9 42.1 26 26 A V E < S-CD 23 372A 50 -3,-1.5 -3,-2.0 346,-0.3 2,-0.4 -0.678 85.0-110.8-115.4 161.4 87.6 11.7 38.9 27 27 A I E -C 22 0A 1 344,-2.2 343,-1.8 341,-0.3 -5,-0.3 -0.849 20.0-163.9 -94.4 135.6 86.7 8.1 38.2 28 28 A K E - 0 0 115 -7,-2.1 2,-0.3 -2,-0.4 -6,-0.2 0.849 65.1 -4.3 -85.0 -41.9 89.6 5.9 37.4 29 29 A Q E -C 21 0A 33 -8,-1.6 -8,-1.8 2,-0.1 2,-0.4 -0.974 41.3-150.5-154.3 154.2 87.7 2.9 35.8 30 30 A I E +C 20 0A 49 -2,-0.3 -10,-0.2 -10,-0.2 339,-0.1 -0.968 39.1 160.4-124.3 110.8 84.3 1.2 34.9 31 31 A A E -C 19 0A 28 -12,-2.2 -12,-3.5 -2,-0.4 3,-0.1 -0.980 55.8-120.6-135.6 139.5 84.6 -2.5 34.9 32 32 A P S S+ 0 0 97 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.882 107.2 6.0 -33.4 -43.9 82.3 -5.7 35.2 33 33 A A + 0 0 75 -15,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.965 65.5 177.4-147.7 153.0 84.5 -6.3 38.3 34 34 A I - 0 0 29 -2,-0.3 -14,-0.1 -3,-0.1 -3,-0.0 -0.923 19.6-141.5-160.3 122.1 87.3 -4.6 40.3 35 35 A E - 0 0 90 -2,-0.3 -2,-0.0 1,-0.1 2,-0.0 -0.646 29.0-116.2 -83.5 142.2 89.1 -5.7 43.5 36 36 A P - 0 0 64 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.264 26.4-169.9 -74.9 163.0 90.0 -3.0 46.2 37 37 A S - 0 0 95 1,-0.1 2,-0.4 -2,-0.0 3,-0.3 0.314 47.8 -18.9-117.0-116.3 93.5 -1.9 47.3 38 38 A N S S- 0 0 159 1,-0.2 -1,-0.1 -2,-0.0 0, 0.0 -0.882 118.6 -0.9-112.0 135.2 94.6 0.3 50.2 39 39 A G S S+ 0 0 66 -2,-0.4 2,-0.5 1,-0.2 -1,-0.2 0.794 83.0 171.6 65.3 32.2 92.5 2.8 52.2 40 40 A V - 0 0 35 -3,-0.3 2,-0.4 -38,-0.1 -1,-0.2 -0.630 27.5-146.6 -82.4 118.5 89.5 2.1 50.1 41 41 A D E -b 2 0A 48 -40,-2.2 -38,-1.7 -2,-0.5 2,-0.5 -0.695 24.1-135.8 -77.6 134.5 86.2 3.6 51.3 42 42 A I E +b 3 0A 131 -2,-0.4 2,-0.5 -40,-0.2 -38,-0.1 -0.858 25.5 179.2-106.8 128.4 83.4 1.2 50.4 43 43 A I E -b 4 0A 24 -40,-2.0 -38,-2.7 -2,-0.5 2,-0.8 -0.984 13.6-157.8-121.1 117.2 80.0 2.0 48.9 44 44 A D E -b 5 0A 78 -2,-0.5 -38,-0.2 -40,-0.2 -40,-0.1 -0.860 8.2-174.0 -98.7 109.4 77.7 -0.9 48.2 45 45 A A > - 0 0 2 -40,-3.2 3,-1.4 -2,-0.8 -39,-0.2 0.661 25.9-146.4 -76.1 -19.0 75.1 0.1 45.6 46 46 A K T 3 - 0 0 145 -41,-0.6 -40,-0.1 1,-0.3 -39,-0.1 0.795 64.1 -48.6 57.8 41.8 73.3 -3.2 46.1 47 47 A G T 3 S+ 0 0 46 -41,-1.1 -1,-0.3 1,-0.3 -40,-0.1 0.334 101.8 138.6 86.9 -7.7 72.1 -3.9 42.5 48 48 A H < - 0 0 41 -3,-1.4 -40,-2.1 1,-0.1 2,-0.3 -0.223 61.2 -91.3 -71.8 161.7 70.7 -0.3 42.1 49 49 A F E -fG 8 378B 5 329,-1.5 329,-2.6 -42,-0.2 2,-0.6 -0.550 32.6-150.9 -78.1 131.5 71.0 1.8 38.9 50 50 A V E + G 0 377B 1 -42,-4.3 -40,-0.4 -2,-0.3 327,-0.2 -0.915 21.0 179.8-108.9 112.6 74.1 4.1 38.7 51 51 A S E - G 0 376B 0 325,-2.3 325,-2.0 -2,-0.6 3,-0.1 -0.744 36.5 -99.1-110.3 151.4 73.5 7.2 36.6 52 52 A P E - G 0 375B 18 0, 0.0 323,-0.3 0, 0.0 315,-0.1 -0.440 62.5 -86.9 -57.8 146.7 75.6 10.2 35.7 53 53 A G - 0 0 3 321,-2.2 31,-0.2 313,-0.2 312,-0.2 -0.255 47.8-110.4 -58.7 143.5 74.6 13.1 38.0 54 54 A F E -j 84 0C 0 29,-2.7 31,-2.6 25,-0.1 32,-1.4 -0.449 24.7-143.7 -75.8 153.5 71.7 15.2 36.8 55 55 A V E -j 86 0C 1 297,-3.5 2,-0.6 29,-0.2 32,-0.2 -0.990 10.7-166.1-123.4 122.2 72.3 18.7 35.6 56 56 A D E -j 87 0C 0 30,-2.6 32,-2.0 -2,-0.5 3,-0.2 -0.929 7.7-174.7-114.0 110.1 69.7 21.4 36.4 57 57 A V E S+ 0 0 0 -2,-0.6 2,-0.3 243,-0.3 -1,-0.1 0.449 74.4 50.7 -85.0 2.5 70.1 24.6 34.4 58 58 A H E + 0 0 0 32,-0.0 245,-2.0 2,-0.0 246,-0.9 -0.731 67.1 134.1-146.9 92.3 67.3 26.5 36.2 59 59 A V E -jk 89 304C 1 29,-1.6 31,-2.8 -2,-0.3 2,-0.5 -0.921 42.8-136.3-132.9 160.5 67.1 26.6 40.0 60 60 A H + 0 0 9 244,-1.6 -2,-0.0 -2,-0.3 3,-0.0 -0.977 19.0 175.8-116.8 114.1 66.4 29.2 42.6 61 61 A L - 0 0 6 -2,-0.5 2,-1.9 29,-0.3 14,-0.2 0.591 25.1-153.3 -92.9 -12.7 68.7 29.0 45.6 62 62 A R > + 0 0 27 28,-0.2 4,-2.2 7,-0.1 32,-0.4 -0.127 44.0 135.2 72.8 -42.6 67.3 32.2 47.2 63 63 A E T 4 + 0 0 29 -2,-1.9 -2,-0.1 3,-0.2 2,-0.1 -0.710 48.4 51.2 -77.5 133.3 70.5 33.1 49.1 64 64 A P T 4 S+ 0 0 19 0, 0.0 30,-2.1 0, 0.0 -2,-0.1 0.508 133.5 1.9 -83.2 153.2 71.5 35.9 49.2 65 65 A G T 4 S+ 0 0 47 28,-0.2 -2,-0.2 -2,-0.1 3,-0.2 -0.217 127.4 55.6 106.5 -41.6 68.4 37.9 50.2 66 66 A G >X + 0 0 9 -4,-2.2 3,-1.8 1,-0.1 4,-1.6 -0.183 56.7 141.5-120.5 43.2 65.9 35.1 50.6 67 67 A E T 34 + 0 0 71 1,-0.3 -1,-0.1 2,-0.2 -4,-0.1 0.691 68.3 62.2 -58.9 -27.1 67.5 32.8 53.2 68 68 A Y T 34 S+ 0 0 132 1,-0.2 -1,-0.3 -3,-0.2 3,-0.1 0.738 108.3 44.1 -71.6 -23.3 64.2 32.0 55.0 69 69 A K T <4 S- 0 0 28 -3,-1.8 2,-0.3 1,-0.4 -2,-0.2 0.887 136.6 -29.9 -83.0 -44.4 62.9 30.5 51.8 70 70 A E < - 0 0 0 -4,-1.6 -1,-0.4 324,-0.1 2,-0.3 -0.948 55.0-146.2-169.3 151.1 66.0 28.5 50.9 71 71 A T > - 0 0 22 -2,-0.3 4,-3.0 -9,-0.1 5,-0.3 -0.807 35.9-107.4-119.1 165.5 69.8 28.8 51.4 72 72 A I H > S+ 0 0 2 -2,-0.3 4,-2.1 2,-0.2 43,-0.4 0.911 122.5 51.0 -56.7 -40.5 72.6 27.6 49.2 73 73 A E H > S+ 0 0 83 2,-0.2 4,-1.9 1,-0.2 42,-0.2 0.981 115.8 37.3 -59.5 -60.1 73.2 24.8 51.7 74 74 A T H > S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.886 117.1 53.3 -63.8 -38.3 69.6 23.6 51.9 75 75 A G H X S+ 0 0 1 -4,-3.0 4,-1.7 -14,-0.2 -1,-0.2 0.875 113.0 41.2 -65.7 -39.9 69.0 24.1 48.2 76 76 A T H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.746 111.4 57.1 -80.3 -24.0 72.0 22.1 47.0 77 77 A K H X S+ 0 0 73 -4,-1.9 4,-2.1 -5,-0.2 -2,-0.2 0.919 109.1 47.0 -66.6 -40.4 71.3 19.5 49.7 78 78 A A H X S+ 0 0 0 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.886 110.1 53.0 -65.0 -43.5 67.8 19.2 48.0 79 79 A A H ><>S+ 0 0 0 -4,-1.7 5,-2.6 2,-0.2 3,-0.6 0.949 108.9 48.8 -56.3 -51.9 69.5 19.0 44.6 80 80 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.8 1,-0.3 -2,-0.2 0.899 108.1 53.9 -57.3 -44.5 71.8 16.1 45.7 81 81 A R H 3<5S+ 0 0 60 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.803 107.4 52.6 -59.2 -29.9 68.8 14.2 47.1 82 82 A G T <<5S- 0 0 0 -4,-1.3 248,-0.3 -3,-0.6 -1,-0.3 0.442 126.1-105.0 -84.1 -2.0 67.1 14.6 43.7 83 83 A G T < 5S+ 0 0 0 -3,-1.8 -29,-2.7 1,-0.3 2,-0.3 0.507 75.4 139.5 91.1 6.5 70.2 13.1 42.1 84 84 A F E < +j 54 0C 0 -5,-2.6 -1,-0.3 -31,-0.2 -29,-0.2 -0.666 25.5 173.7 -86.7 136.9 71.5 16.5 40.7 85 85 A T E S+ 0 0 1 -31,-2.6 32,-2.6 -2,-0.3 2,-0.4 0.472 72.3 40.9-115.6 -13.7 75.3 17.1 40.9 86 86 A T E +jl 55 117C 0 -32,-1.4 -30,-2.6 30,-0.2 2,-0.3 -0.993 64.4 171.9-137.1 129.5 75.3 20.4 39.0 87 87 A V E -jl 56 118C 1 30,-2.4 32,-2.4 -2,-0.4 -30,-0.2 -0.949 22.4-147.2-133.7 155.5 72.8 23.2 39.3 88 88 A C E - 0 0 0 -32,-2.0 -29,-1.6 -2,-0.3 2,-0.2 -0.914 20.9-147.2-127.0 99.5 72.7 26.7 37.8 89 89 A P E -j 59 0C 11 0, 0.0 32,-2.2 0, 0.0 -29,-0.2 -0.455 15.4-118.5 -74.8 143.3 71.0 29.2 40.1 90 90 A X - 0 0 7 -31,-2.8 -29,-0.3 -2,-0.2 -28,-0.2 -0.306 19.0-121.4 -74.8 159.1 69.0 32.2 38.7 91 91 A P S S+ 0 0 1 0, 0.0 2,-1.7 0, 0.0 32,-0.1 0.211 75.7 112.3 -90.3 15.5 70.0 35.8 39.4 92 92 A N + 0 0 57 4,-0.1 2,-0.2 2,-0.1 4,-0.1 -0.240 54.8 110.7 -87.7 52.9 66.8 37.1 41.0 93 93 A T S S- 0 0 15 -2,-1.7 -28,-0.2 2,-0.1 -30,-0.1 -0.555 75.6 -84.0-113.0 175.2 68.5 37.5 44.4 94 94 A R S S+ 0 0 125 -30,-2.1 2,-0.2 -32,-0.4 -2,-0.1 -0.937 121.2 30.7-129.6 111.4 69.5 40.5 46.6 95 95 A P S S- 0 0 44 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.503 100.6-135.8 -73.4 159.4 72.2 41.5 45.7 96 96 A V - 0 0 2 -2,-0.2 2,-2.1 -4,-0.1 3,-0.2 -0.622 21.4-114.2 -78.2 139.7 71.9 40.6 42.0 97 97 A P S S+ 0 0 4 0, 0.0 26,-1.4 0, 0.0 -1,-0.1 -0.516 77.5 122.5 -73.7 78.8 75.0 39.0 40.5 98 98 A D + 0 0 14 -2,-2.1 37,-0.5 24,-0.2 2,-0.3 0.251 63.2 41.7-125.9 7.2 75.6 41.9 38.2 99 99 A S S > S- 0 0 33 -3,-0.2 4,-2.7 35,-0.1 5,-0.2 -0.957 83.5-107.8-150.4 162.3 79.1 43.0 39.2 100 100 A V H > S+ 0 0 55 -2,-0.3 4,-2.9 2,-0.2 5,-0.3 0.948 120.3 53.9 -58.7 -49.0 82.5 41.6 40.1 101 101 A E H > S+ 0 0 137 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.922 113.3 41.6 -48.0 -52.5 81.9 42.6 43.7 102 102 A H H > S+ 0 0 45 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.847 114.4 51.2 -70.9 -37.6 78.5 40.7 43.8 103 103 A F H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.881 110.2 49.2 -62.8 -40.6 79.9 37.7 41.9 104 104 A E H X S+ 0 0 106 -4,-2.9 4,-1.6 2,-0.2 -2,-0.2 0.898 109.9 51.1 -68.4 -39.6 82.9 37.3 44.2 105 105 A A H X S+ 0 0 50 -4,-1.9 4,-1.4 -5,-0.3 -1,-0.2 0.867 113.2 47.4 -60.9 -38.2 80.6 37.5 47.3 106 106 A L H X S+ 0 0 18 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.886 107.4 53.1 -71.2 -43.6 78.4 34.8 45.7 107 107 A Q H X S+ 0 0 46 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.846 107.7 54.2 -63.9 -32.8 81.3 32.5 44.8 108 108 A K H X S+ 0 0 136 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.912 107.5 48.6 -63.4 -46.5 82.4 32.7 48.4 109 109 A L H X S+ 0 0 47 -4,-1.4 4,-1.9 2,-0.2 5,-0.4 0.879 113.3 49.1 -61.9 -37.8 79.0 31.6 49.6 110 110 A I H X S+ 0 0 17 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.938 110.3 49.6 -64.5 -48.9 79.2 28.8 47.1 111 111 A D H < S+ 0 0 129 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.910 119.1 39.4 -56.0 -43.3 82.6 27.7 48.3 112 112 A D H < S+ 0 0 113 -4,-2.6 -1,-0.2 -5,-0.1 -2,-0.2 0.742 133.2 15.1 -78.6 -27.8 81.4 27.8 51.9 113 113 A N H < S+ 0 0 38 -4,-1.9 -3,-0.2 -5,-0.2 -2,-0.2 0.707 84.8 109.3-124.1 -32.8 78.0 26.3 51.5 114 114 A A < - 0 0 20 -4,-1.8 -41,-0.2 -5,-0.4 4,-0.1 -0.295 38.4-168.9 -60.9 134.5 77.2 24.5 48.2 115 115 A Q S S+ 0 0 40 -43,-0.4 2,-0.3 -42,-0.2 -1,-0.1 0.415 76.1 32.0-102.5 -1.8 76.9 20.7 48.5 116 116 A V S S- 0 0 9 297,-0.0 2,-0.3 -29,-0.0 -30,-0.2 -0.844 106.9 -69.0-138.4 174.9 76.9 20.3 44.7 117 117 A R E -l 86 0C 26 -32,-2.6 -30,-2.4 -2,-0.3 2,-0.5 -0.548 48.7-161.8 -70.9 134.0 78.5 22.1 41.7 118 118 A V E -l 87 0C 12 -2,-0.3 -30,-0.2 -32,-0.2 -4,-0.0 -0.980 13.0-175.0-124.2 115.9 76.9 25.6 41.3 119 119 A L - 0 0 30 -32,-2.4 2,-0.1 -2,-0.5 25,-0.1 -0.887 25.2-146.3-109.9 97.7 77.3 27.4 38.0 120 120 A P - 0 0 2 0, 0.0 25,-3.2 0, 0.0 26,-0.4 -0.383 2.2-133.4 -78.6 140.5 75.7 30.8 38.6 121 121 A Y - 0 0 1 -32,-2.2 2,-0.2 23,-0.2 26,-0.2 -0.577 16.7-142.5 -74.7 147.8 73.8 32.9 36.1 122 122 A A E -m 147 0D 0 24,-3.3 26,-2.7 -2,-0.2 -24,-0.2 -0.661 22.9-111.1 -97.1 161.7 74.6 36.6 35.8 123 123 A S E -m 148 0D 0 -26,-1.4 26,-0.2 -2,-0.2 11,-0.1 -0.491 16.6-130.8 -80.4 167.7 71.8 39.1 35.1 124 124 A I S S+ 0 0 2 24,-0.9 10,-2.0 23,-0.2 2,-0.3 0.791 88.2 29.3 -85.0 -31.2 71.8 40.8 31.7 125 125 A T B > S-Q 133 0E 2 23,-0.3 3,-2.1 8,-0.3 8,-0.2 -0.876 99.5 -77.0-133.6 158.1 71.4 44.2 33.4 126 126 A T G > S- 0 0 49 6,-2.9 3,-2.5 -2,-0.3 5,-0.4 -0.314 114.3 -11.9 -55.6 126.5 72.3 46.1 36.6 127 127 A R G 3 S- 0 0 147 1,-0.3 -1,-0.3 -31,-0.1 -29,-0.0 0.605 112.2 -83.7 53.0 18.4 69.9 45.1 39.4 128 128 A Q G < S+ 0 0 29 -3,-2.1 -1,-0.3 4,-0.2 -2,-0.2 0.744 99.2 131.7 58.9 21.7 67.7 43.4 36.8 129 129 A L < - 0 0 99 -3,-2.5 -2,-0.1 3,-0.1 -1,-0.1 0.579 67.0-132.1 -80.3 -9.9 66.2 46.9 36.2 130 130 A G S S+ 0 0 9 -4,-0.3 25,-0.6 2,-0.2 26,-0.2 0.689 81.0 98.5 69.0 22.3 66.7 46.5 32.5 131 131 A K S S+ 0 0 154 -5,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.659 80.8 31.4-109.2 -27.2 68.3 50.0 32.1 132 132 A E S S- 0 0 124 -6,-0.2 -6,-2.9 27,-0.0 -1,-0.3 -0.967 76.2-125.2-142.5 121.0 72.1 49.3 31.9 133 133 A L B -Q 125 0E 49 -2,-0.3 -8,-0.3 -8,-0.2 -9,-0.1 -0.343 28.7-122.9 -61.7 141.1 74.0 46.2 30.6 134 134 A V - 0 0 11 -10,-2.0 2,-1.2 -11,-0.1 -35,-0.1 -0.202 37.6 -86.6 -71.5 173.7 76.4 44.5 33.0 135 135 A D > - 0 0 100 -37,-0.5 4,-1.6 1,-0.2 5,-0.2 -0.738 45.7-169.4 -86.2 96.9 80.1 44.0 32.2 136 136 A F H > S+ 0 0 1 -2,-1.2 4,-2.1 1,-0.2 3,-0.4 0.919 80.6 42.9 -59.2 -54.1 79.9 40.7 30.2 137 137 A P H > S+ 0 0 54 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.896 113.2 55.7 -60.6 -36.0 83.7 39.8 30.0 138 138 A A H 4 S+ 0 0 20 1,-0.2 4,-0.3 2,-0.2 -2,-0.2 0.818 111.1 42.9 -63.5 -34.3 84.1 40.8 33.6 139 139 A L H ><>S+ 0 0 1 -4,-1.6 5,-2.1 -3,-0.4 3,-0.8 0.824 107.6 57.8 -83.0 -34.7 81.4 38.4 34.8 140 140 A V H ><5S+ 0 0 42 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.897 104.2 55.3 -56.8 -40.0 82.5 35.6 32.6 141 141 A K T 3<5S+ 0 0 172 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.662 104.6 53.2 -68.8 -19.0 85.9 35.8 34.3 142 142 A E T < 5S- 0 0 52 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.307 132.3 -89.2 -98.3 6.7 84.1 35.4 37.7 143 143 A G T < 5 + 0 0 35 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.2 0.663 60.0 174.9 100.6 19.6 82.4 32.3 36.6 144 144 A A < - 0 0 3 -5,-2.1 -23,-0.2 1,-0.2 -1,-0.2 -0.400 16.7-163.1 -63.1 129.8 79.1 33.4 35.0 145 145 A F - 0 0 16 -25,-3.2 28,-0.4 1,-0.3 2,-0.3 0.865 66.9 -27.4 -78.1 -43.6 77.3 30.5 33.4 146 146 A A - 0 0 0 -26,-0.4 -24,-3.3 26,-0.1 2,-0.5 -0.935 63.6-102.7-161.4 172.8 74.9 32.6 31.3 147 147 A F E -mn 122 174D 0 26,-2.5 28,-2.6 -2,-0.3 2,-0.4 -0.958 45.4-160.4-114.9 120.9 73.3 36.0 31.2 148 148 A T E -mn 123 175D 1 -26,-2.7 2,-1.0 -2,-0.5 -24,-0.9 -0.891 27.8-150.8-127.4 132.6 69.7 35.9 32.2 149 149 A D E + n 0 176D 10 26,-2.9 28,-2.7 -2,-0.4 2,-0.3 -0.811 41.0 149.1 -92.0 93.6 66.5 37.9 31.9 150 150 A D + 0 0 12 -2,-1.0 -26,-0.1 26,-0.2 4,-0.1 -0.927 50.7 7.7-124.6 146.7 64.6 36.9 35.0 151 151 A G S S- 0 0 33 -2,-0.3 2,-2.1 1,-0.1 26,-0.1 -0.137 119.6 -27.3 74.4-172.6 62.2 39.3 36.7 152 152 A V S S+ 0 0 85 1,-0.1 -1,-0.1 29,-0.0 3,-0.1 -0.485 99.8 119.2 -80.4 77.8 61.1 42.7 35.4 153 153 A G + 0 0 6 -2,-2.1 -1,-0.1 1,-0.2 -2,-0.1 0.500 46.5 38.9-107.5-119.0 64.2 43.5 33.4 154 154 A V + 0 0 10 1,-0.2 -1,-0.2 -4,-0.1 -23,-0.1 -0.138 55.5 173.5 -44.5 121.0 65.0 44.1 29.7 155 155 A Q + 0 0 110 -25,-0.6 2,-0.3 -3,-0.1 -1,-0.2 0.489 54.1 52.4-117.1 -6.7 62.0 46.3 28.5 156 156 A T S > S- 0 0 55 -26,-0.2 4,-1.7 1,-0.1 5,-0.2 -0.950 75.5-126.7-129.3 150.6 63.0 47.3 24.9 157 157 A A H > S+ 0 0 2 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.881 110.2 60.5 -59.3 -38.5 64.1 45.2 21.9 158 158 A S H > S+ 0 0 19 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.922 104.8 46.6 -57.4 -48.6 67.2 47.5 21.7 159 159 A X H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 113.4 48.4 -59.2 -45.4 68.5 46.5 25.1 160 160 A X H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.936 113.2 49.8 -58.8 -44.6 67.8 42.8 24.5 161 161 A Y H X S+ 0 0 30 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.921 112.7 44.5 -60.5 -47.8 69.6 43.2 21.1 162 162 A E H X S+ 0 0 69 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.829 111.9 54.3 -67.8 -32.1 72.6 44.9 22.7 163 163 A G H X S+ 0 0 0 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.882 109.5 48.2 -68.2 -40.4 72.7 42.4 25.5 164 164 A X H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.827 105.8 55.6 -69.5 -37.1 72.8 39.6 22.9 165 165 A I H X S+ 0 0 53 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.905 109.5 49.1 -59.0 -42.4 75.6 41.2 21.0 166 166 A E H X S+ 0 0 52 -4,-1.6 4,-1.3 2,-0.2 -2,-0.2 0.871 111.3 48.3 -65.1 -39.6 77.6 41.3 24.3 167 167 A A H X>S+ 0 0 0 -4,-1.7 5,-2.3 2,-0.2 4,-0.6 0.842 108.3 53.9 -70.7 -35.3 76.9 37.6 25.0 168 168 A A H ><5S+ 0 0 36 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.915 105.5 55.4 -62.3 -39.1 77.9 36.7 21.4 169 169 A K H 3<5S+ 0 0 145 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.850 115.1 37.9 -60.4 -37.3 81.2 38.5 22.1 170 170 A V H 3<5S- 0 0 29 -4,-1.3 -1,-0.2 2,-0.1 -2,-0.2 0.357 110.1-119.2 -98.8 5.2 81.9 36.3 25.1 171 171 A N T <<5S+ 0 0 145 -3,-0.9 2,-0.3 -4,-0.6 -3,-0.2 0.883 70.1 128.8 59.7 42.7 80.4 33.0 23.7 172 172 A K < - 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0 0 4 -5,-2.3 -23,-0.2 1,-0.2 -1,-0.2 -0.320 17.4-163.3 -63.9 134.5 36.5 53.1 7.5 568 145 B F - 0 0 15 -25,-2.8 28,-0.4 1,-0.3 2,-0.3 0.863 66.8 -31.4 -80.2 -42.6 38.4 50.8 5.2 569 146 B A - 0 0 0 -26,-0.4 -24,-3.2 26,-0.1 2,-0.5 -0.936 62.2 -98.7-164.2 176.3 40.7 49.4 7.9 570 147 B F E -fg 545 597K 0 26,-2.4 28,-2.4 -2,-0.3 2,-0.4 -0.961 45.9-161.2-118.8 118.1 42.4 50.4 11.2 571 148 B T E -fg 546 598K 2 -26,-2.9 2,-0.9 -2,-0.5 -24,-0.7 -0.874 27.5-150.8-123.5 132.4 46.0 51.4 10.7 572 149 B D E + g 0 599K 8 26,-2.6 28,-2.4 -2,-0.4 -26,-0.1 -0.815 43.2 139.8 -88.8 99.3 49.2 51.7 12.7 573 150 B D + 0 0 18 -2,-0.9 2,-0.2 26,-0.1 -1,-0.1 -0.039 57.4 35.9-138.4 35.5 51.1 54.5 10.8 574 151 B G S S- 0 0 35 26,-0.1 -22,-0.1 3,-0.1 -23,-0.1 -0.552 118.9 -54.9-145.6-143.0 52.8 56.8 13.4 575 152 B V S S+ 0 0 77 -24,-0.4 -23,-0.2 -2,-0.2 29,-0.1 0.944 92.2 149.3 -64.8 -48.2 54.3 56.1 16.7 576 153 B G + 0 0 2 -25,-2.0 -4,-0.1 -26,-0.1 -1,-0.1 -0.040 47.9 9.6 52.8-152.6 50.9 54.6 17.4 577 154 B V + 0 0 7 1,-0.1 -23,-0.1 5,-0.1 -24,-0.1 -0.272 57.6 179.7 -59.1 136.7 50.5 51.7 19.8 578 155 B Q + 0 0 106 -25,-0.5 -1,-0.1 25,-0.1 26,-0.1 0.803 57.6 61.3 -98.2 -73.5 53.6 50.9 21.8 579 156 B T S > S- 0 0 58 -26,-0.2 4,-1.6 1,-0.1 5,-0.1 0.010 77.6-126.0 -59.6 152.8 52.7 47.9 24.0 580 157 B A H > S+ 0 0 2 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.897 110.5 61.0 -63.1 -37.5 51.6 44.5 22.9 581 158 B S H > S+ 0 0 16 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.934 105.0 45.4 -59.1 -51.2 48.5 44.9 25.1 582 159 B X H > S+ 0 0 24 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.893 114.3 48.3 -54.5 -45.1 47.2 48.0 23.2 583 160 B X H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.977 113.9 47.4 -61.9 -49.3 47.9 46.3 19.8 584 161 B Y H X S+ 0 0 31 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.896 111.9 50.0 -55.8 -46.9 46.1 43.1 21.1 585 162 B E H X S+ 0 0 71 -4,-3.0 4,-1.8 -5,-0.2 -1,-0.2 0.858 109.2 51.6 -61.6 -36.4 43.2 45.2 22.4 586 163 B G H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.878 109.1 51.4 -68.1 -35.5 42.9 47.0 19.0 587 164 B X H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.792 105.9 53.3 -73.2 -30.7 42.8 43.7 17.2 588 165 B I H X S+ 0 0 55 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.900 110.6 48.4 -66.3 -43.1 40.0 42.4 19.5 589 166 B E H X S+ 0 0 49 -4,-1.8 4,-0.8 1,-0.2 -2,-0.2 0.897 112.4 48.9 -62.9 -38.3 38.1 45.6 18.5 590 167 B A H ><>S+ 0 0 0 -4,-2.1 5,-2.2 2,-0.2 3,-0.6 0.867 107.0 53.8 -69.4 -41.6 38.8 45.0 14.8 591 168 B A H ><5S+ 0 0 35 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.909 104.0 57.9 -60.7 -38.1 37.7 41.4 14.9 592 169 B K H 3<5S+ 0 0 139 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.779 114.5 36.7 -58.2 -31.0 34.4 42.6 16.4 593 170 B V T <<5S- 0 0 30 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.356 110.8-121.2-106.5 7.7 33.8 44.8 13.3 594 171 B N T < 5 + 0 0 140 -3,-1.1 2,-0.3 -4,-0.5 -3,-0.2 0.861 68.5 130.1 50.2 45.3 35.3 42.3 10.9 595 172 B K < - 0 0 68 -5,-2.2 53,-0.5 -6,-0.1 -1,-0.2 -0.851 57.0-102.8-121.0 158.5 37.9 44.8 9.7 596 173 B A - 0 0 4 -28,-0.4 -26,-2.4 -2,-0.3 2,-0.6 -0.487 13.5-137.0 -81.3 147.9 41.7 44.5 9.3 597 174 B I E -gh 570 649K 0 51,-2.6 53,-3.2 -28,-0.2 2,-0.5 -0.940 27.3-166.2 -91.8 121.0 44.4 45.8 11.5 598 175 B V E -gh 571 650K 0 -28,-2.4 -26,-2.6 -2,-0.6 2,-0.4 -0.951 7.9-168.1-109.9 129.1 47.0 47.1 9.0 599 176 B A E -gh 572 651K 0 51,-2.8 53,-2.6 -2,-0.5 2,-0.9 -0.978 30.9-148.8-134.1 135.7 50.4 47.9 10.4 600 177 B H - 0 0 21 -28,-2.4 2,-0.6 -2,-0.4 -26,-0.1 -0.877 40.4-137.9 -82.9 107.1 53.5 49.7 9.3 601 178 B C + 0 0 7 -2,-0.9 2,-0.3 51,-0.3 32,-0.1 -0.647 44.9 140.4 -82.8 118.7 55.9 47.5 11.3 602 179 B E - 0 0 35 -2,-0.6 2,-0.6 -27,-0.1 29,-0.2 -0.786 42.9-143.1-162.5 103.8 58.6 49.4 13.1 603 180 B D > - 0 0 40 27,-2.9 3,-1.2 -2,-0.3 4,-0.3 -0.650 17.6-145.4 -70.4 117.8 60.0 48.9 16.5 604 181 B N G > S+ 0 0 58 -2,-0.6 3,-0.9 1,-0.3 4,-0.4 0.827 95.7 51.2 -52.0 -40.0 60.7 52.4 17.9 605 182 B S G 3 S+ 0 0 33 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.666 106.8 54.8 -75.6 -18.5 63.8 51.3 19.8 606 183 B L G < S+ 0 0 0 -3,-1.2 24,-0.3 1,-0.2 -1,-0.2 0.309 82.9 84.4 -98.2 4.3 65.4 49.6 16.8 607 184 B I X - 0 0 38 -3,-0.9 3,-2.3 -4,-0.3 -1,-0.2 0.860 67.6-169.4 -70.7 -38.4 65.2 52.6 14.5 608 185 B Y T 3 - 0 0 87 -4,-0.4 17,-0.1 1,-0.3 -3,-0.1 0.796 67.3 -67.5 51.6 36.1 68.5 53.9 15.9 609 186 B G T 3 S+ 0 0 65 1,-0.2 -1,-0.3 15,-0.1 17,-0.1 0.743 89.2 169.0 58.8 25.4 68.1 57.3 14.1 610 187 B G < - 0 0 6 -3,-2.3 15,-0.3 15,-0.2 -1,-0.2 -0.273 31.3-174.2 -71.3 154.4 68.5 55.4 10.8 611 188 B A S S+ 0 0 4 13,-2.9 2,-0.3 1,-0.2 14,-0.2 0.404 70.5 4.2-123.7 -5.0 67.8 57.0 7.4 612 189 B X E S-k 625 0M 3 12,-0.7 14,-2.6 85,-0.1 -1,-0.2 -0.921 102.8 -42.0-164.0-177.7 68.4 53.9 5.2 613 190 B H E -k 626 0M 11 89,-0.5 2,-0.9 -2,-0.3 5,-0.4 -0.347 54.0-126.3 -61.2 132.8 69.1 50.2 5.2 614 191 B E S S+ 0 0 72 12,-2.2 14,-0.3 11,-0.1 2,-0.2 -0.782 72.5 85.5 -80.3 109.3 71.8 49.2 7.8 615 192 B G S > S- 0 0 18 -2,-0.9 4,-1.5 12,-0.1 5,-0.1 -0.840 95.1 -39.1-172.5-153.3 74.3 47.3 5.6 616 193 B K H > S+ 0 0 166 -2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.892 128.0 50.7 -62.2 -42.5 77.3 47.8 3.3 617 194 B R H > S+ 0 0 41 2,-0.2 4,-2.3 1,-0.2 6,-0.2 0.881 105.8 52.3 -68.4 -43.1 76.0 50.9 1.6 618 195 B S H >>S+ 0 0 4 -5,-0.4 5,-1.6 2,-0.2 4,-1.2 0.901 111.3 50.2 -60.2 -39.8 75.2 52.9 4.7 619 196 B K H ><5S+ 0 0 133 -4,-1.5 3,-0.7 2,-0.2 -2,-0.2 0.952 110.3 49.7 -57.6 -53.8 78.8 52.2 5.9 620 197 B E H 3<5S+ 0 0 133 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.858 118.2 38.8 -53.7 -39.6 80.1 53.4 2.5 621 198 B L H 3<5S- 0 0 47 -4,-2.3 -1,-0.2 2,-0.1 -2,-0.2 0.542 104.5-124.8 -91.9 -9.1 78.1 56.6 2.7 622 199 B G T <<5 + 0 0 60 -4,-1.2 -3,-0.2 -3,-0.7 -4,-0.1 0.717 64.1 139.3 71.2 22.8 78.5 57.3 6.4 623 200 B I < - 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