==== 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 31-MAR-06 2GJL . COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN PA1024; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR S.W.SUH . 324 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14663.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 2.8 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 . 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 . 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 . 23 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 33.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 3.4 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 0 2 0 0 5 3 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 3 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 0 PARALLEL BRIDGES PER LADDER . 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 A V 0 0 88 0, 0.0 2,-0.4 0, 0.0 13,-0.1 0.000 360.0 360.0 360.0 -47.8 17.3 13.1 29.9 2 4 A F - 0 0 43 11,-0.3 2,-0.5 2,-0.0 306,-0.0 -0.892 360.0-163.8-110.4 137.2 15.5 16.4 29.5 3 5 A R + 0 0 180 -2,-0.4 2,-0.3 11,-0.1 10,-0.1 -0.985 26.0 156.3-119.1 120.4 13.2 17.3 26.7 4 6 A T > - 0 0 17 -2,-0.5 4,-2.3 1,-0.0 5,-0.2 -0.827 60.5 -93.6-135.9 175.6 12.5 21.0 26.3 5 7 A R H > S+ 0 0 124 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.816 125.6 55.1 -59.5 -29.2 11.5 23.6 23.8 6 8 A F H > S+ 0 0 0 188,-0.4 4,-2.5 2,-0.2 6,-0.2 0.952 107.6 43.7 -69.4 -53.1 15.2 24.1 23.3 7 9 A T H >>S+ 0 0 7 187,-0.3 4,-1.0 1,-0.2 5,-0.9 0.879 118.1 47.2 -61.7 -36.8 16.2 20.5 22.5 8 10 A E H <5S+ 0 0 104 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.914 113.4 46.7 -70.4 -44.1 13.2 20.2 20.2 9 11 A T H <5S+ 0 0 39 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.904 124.4 30.1 -66.7 -43.2 13.7 23.4 18.4 10 12 A F H <5S- 0 0 30 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.428 102.8-123.5-100.7 2.2 17.5 23.0 17.7 11 13 A G T <5 + 0 0 68 -4,-1.0 2,-0.3 -5,-0.2 -3,-0.2 0.857 61.4 134.4 62.3 40.5 17.6 19.2 17.5 12 14 A V < - 0 0 32 -5,-0.9 -1,-0.2 -6,-0.2 26,-0.1 -0.832 59.2-125.6-118.5 160.3 20.2 18.5 20.3 13 15 A E S S+ 0 0 103 24,-0.4 -11,-0.3 -2,-0.3 25,-0.2 0.866 89.3 41.4 -71.1 -40.9 20.2 16.0 23.1 14 16 A H S S- 0 0 9 23,-2.6 2,-2.2 2,-0.2 25,-0.2 -0.868 77.7-123.9-116.1 146.9 20.7 18.3 26.1 15 17 A P S S+ 0 0 0 0, 0.0 181,-1.7 0, 0.0 2,-0.4 -0.298 79.3 110.7 -79.7 53.2 19.2 21.7 27.0 16 18 A I E -a 196 0A 0 -2,-2.2 23,-2.6 21,-0.2 2,-0.3 -0.998 47.5-168.8-134.0 133.6 22.8 23.0 27.3 17 19 A M E -ab 197 39A 1 179,-2.5 181,-2.2 -2,-0.4 2,-0.6 -0.931 18.2-151.9-125.8 146.3 24.6 25.5 25.0 18 20 A Q E -a 198 0A 0 21,-3.1 23,-0.5 -2,-0.3 181,-0.1 -0.892 32.7-167.2-114.7 94.3 28.2 26.6 24.6 19 21 A G - 0 0 1 -2,-0.6 22,-0.2 179,-0.6 24,-0.1 0.065 36.1 -36.6 -75.1-173.4 27.9 30.2 23.2 20 22 A G + 0 0 23 22,-0.1 2,-0.2 20,-0.1 -1,-0.2 -0.052 51.7 177.7 -47.3 137.1 30.4 32.5 21.7 21 23 A M > - 0 0 20 -3,-0.1 4,-4.0 4,-0.1 22,-0.2 -0.747 23.7-138.4-147.1 93.8 33.9 32.5 23.1 22 24 A Q T 4 S- 0 0 66 -2,-0.2 2,-1.8 1,-0.2 4,-0.1 -0.236 86.7 -2.0 -52.8 136.6 36.4 34.9 21.4 23 25 A W T 4 S+ 0 0 57 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 -0.160 134.7 58.5 74.5 -42.6 39.8 33.2 20.9 24 26 A V T 4 S+ 0 0 2 -2,-1.8 2,-2.7 1,-0.2 5,-0.3 0.787 77.9 87.7 -87.9 -31.8 38.6 30.1 22.7 25 27 A G < + 0 0 0 -4,-4.0 18,-2.9 4,-0.1 -1,-0.2 -0.346 63.1 133.4 -72.9 66.6 35.7 29.0 20.5 26 28 A R S >> S- 0 0 78 -2,-2.7 4,-2.1 16,-0.2 3,-0.8 -0.454 74.0 -76.0-106.9-179.2 37.7 27.0 18.0 27 29 A A H 3> S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.846 126.5 52.6 -43.7 -50.3 37.2 23.6 16.4 28 30 A E H 3> S+ 0 0 60 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.870 112.2 44.8 -58.7 -40.7 38.3 21.6 19.5 29 31 A M H <> S+ 0 0 0 -3,-0.8 4,-2.0 -5,-0.3 5,-0.2 0.983 116.7 43.4 -67.7 -57.8 35.9 23.4 21.8 30 32 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.891 113.6 50.6 -55.0 -46.9 32.8 23.2 19.5 31 33 A A H X S+ 0 0 3 -4,-2.7 4,-2.8 -5,-0.3 -1,-0.2 0.892 108.9 52.4 -61.6 -40.0 33.4 19.6 18.5 32 34 A A H X S+ 0 0 13 -4,-1.5 4,-1.0 -5,-0.3 -1,-0.2 0.907 113.7 42.7 -63.1 -42.7 33.7 18.5 22.1 33 35 A V H <>S+ 0 0 0 -4,-2.0 5,-2.1 2,-0.2 4,-0.4 0.915 114.6 49.9 -70.6 -42.9 30.4 20.1 23.0 34 36 A A H ><5S+ 0 0 3 -4,-2.9 3,-1.3 1,-0.2 -2,-0.2 0.930 112.6 47.0 -60.8 -45.6 28.6 18.9 19.9 35 37 A N H 3<5S+ 0 0 76 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.762 107.4 60.0 -66.4 -24.7 29.9 15.3 20.5 36 38 A A T 3<5S- 0 0 8 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.516 122.8-102.8 -81.7 -7.0 28.8 15.8 24.2 37 39 A G T < 5S+ 0 0 2 -3,-1.3 -23,-2.6 -4,-0.4 -24,-0.4 0.456 83.2 111.1 101.4 1.0 25.1 16.4 23.2 38 40 A G S -c 71 0A 1 -18,-2.9 4,-0.6 -2,-0.4 3,-0.5 -0.700 23.4-162.5 -79.5 118.7 33.5 31.9 17.2 44 46 A A T >4 S+ 0 0 0 27,-2.5 3,-1.2 -2,-0.6 -1,-0.2 0.944 87.6 46.9 -66.3 -49.8 33.3 33.6 13.8 45 47 A L T 34 S+ 0 0 20 26,-0.4 -1,-0.2 1,-0.3 27,-0.1 0.493 95.8 73.7 -74.5 -2.5 35.4 36.7 14.7 46 48 A T T 34 S+ 0 0 12 -3,-0.5 -1,-0.3 -21,-0.2 -2,-0.2 0.809 87.0 75.9 -75.3 -30.0 38.0 34.5 16.3 47 49 A Q S << S- 0 0 25 -3,-1.2 6,-0.1 -4,-0.6 5,-0.0 -0.693 86.3-137.1 -82.7 130.3 38.9 33.6 12.7 48 50 A P S S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.552 79.2 16.0 -64.3 -13.0 40.9 36.5 11.0 49 51 A S S > S- 0 0 34 -5,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.993 78.2-107.4-157.9 158.7 39.0 36.3 7.7 50 52 A P H > S+ 0 0 15 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.913 123.4 51.9 -54.7 -39.9 35.8 34.9 6.1 51 53 A E H > S+ 0 0 129 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.894 106.3 52.5 -62.8 -42.1 38.1 32.4 4.4 52 54 A A H > S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.901 108.4 52.1 -61.8 -38.6 39.7 31.4 7.7 53 55 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.908 105.7 53.2 -64.3 -42.5 36.3 30.8 9.1 54 56 A A H X S+ 0 0 46 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.915 111.1 47.9 -58.2 -42.4 35.3 28.5 6.2 55 57 A A H X S+ 0 0 63 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.892 109.6 51.5 -66.4 -40.7 38.4 26.5 6.9 56 58 A E H X S+ 0 0 16 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.884 107.2 53.3 -64.9 -37.9 37.8 26.3 10.7 57 59 A I H X S+ 0 0 1 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.924 110.2 48.3 -62.1 -42.0 34.3 25.0 10.0 58 60 A A H X S+ 0 0 50 -4,-1.7 4,-0.8 2,-0.2 -2,-0.2 0.918 110.6 50.7 -63.3 -43.9 35.8 22.3 7.8 59 61 A R H >X S+ 0 0 78 -4,-2.4 3,-0.8 1,-0.2 4,-0.6 0.905 109.6 50.9 -61.2 -40.9 38.3 21.4 10.5 60 62 A C H >X S+ 0 0 0 -4,-2.7 3,-1.4 1,-0.3 4,-1.4 0.899 104.2 57.2 -64.5 -39.9 35.5 21.2 13.1 61 63 A R H 3< S+ 0 0 112 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.689 100.1 59.3 -65.1 -16.7 33.6 18.8 10.9 62 64 A E H << S+ 0 0 159 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.693 110.0 42.9 -82.4 -19.1 36.6 16.5 10.9 63 65 A L H << S+ 0 0 81 -3,-1.4 2,-0.3 -4,-0.6 -2,-0.2 0.615 124.5 25.9 -99.4 -18.2 36.3 16.3 14.7 64 66 A T < - 0 0 4 -4,-1.4 -1,-0.3 1,-0.1 4,-0.1 -0.994 47.8-162.3-149.5 141.7 32.5 15.9 14.9 65 67 A D S S+ 0 0 168 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.443 71.0 96.2 -97.7 -4.2 29.8 14.6 12.6 66 68 A R S S- 0 0 109 -35,-0.1 -31,-0.1 1,-0.1 -32,-0.1 -0.600 84.7 -99.7 -88.3 148.5 27.1 16.4 14.7 67 69 A P - 0 0 112 0, 0.0 -27,-0.4 0, 0.0 2,-0.3 -0.261 42.5-179.7 -64.2 151.1 25.7 19.8 13.7 68 70 A F - 0 0 11 -29,-0.1 28,-0.5 -4,-0.1 29,-0.4 -0.954 16.6-128.1-147.0 162.1 27.1 22.9 15.4 69 71 A G E -c 41 0A 0 -29,-3.3 -27,-1.9 -2,-0.3 2,-0.4 -0.418 13.2-125.5-106.6-175.3 26.4 26.6 15.2 70 72 A V E -cd 42 98A 0 27,-1.3 29,-2.3 -29,-0.3 2,-0.5 -0.999 13.3-138.4-134.8 135.2 28.4 29.8 14.8 71 73 A N E -cd 43 99A 2 -29,-2.7 -27,-2.5 -2,-0.4 2,-0.6 -0.799 13.3-168.4 -94.5 131.7 28.5 32.9 16.9 72 74 A L E - d 0 100A 0 27,-2.7 29,-1.6 -2,-0.5 2,-0.5 -0.926 6.8-166.3-121.7 102.8 28.6 36.2 15.2 73 75 A T E - d 0 101A 46 -2,-0.6 2,-1.3 27,-0.2 29,-0.2 -0.791 17.2-136.7 -93.6 126.7 29.4 39.0 17.6 74 76 A L E - d 0 102A 14 27,-3.2 29,-0.6 -2,-0.5 -2,-0.0 -0.671 20.7-148.4 -87.9 92.6 28.8 42.5 16.4 75 77 A L - 0 0 68 -2,-1.3 6,-0.1 1,-0.2 27,-0.0 -0.369 9.3-145.7 -61.9 127.3 31.8 44.5 17.5 76 78 A P + 0 0 81 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.324 61.3 127.7 -77.0 11.0 31.0 48.2 18.3 77 79 A T - 0 0 70 1,-0.1 4,-0.1 2,-0.1 0, 0.0 -0.199 63.5-137.6 -65.9 158.8 34.5 48.9 16.9 78 80 A Q S S+ 0 0 173 2,-0.1 -1,-0.1 0, 0.0 3,-0.1 0.627 75.0 102.6 -92.1 -17.3 35.1 51.5 14.2 79 81 A K S S- 0 0 170 1,-0.1 -2,-0.1 0, 0.0 0, 0.0 -0.572 87.8-103.5 -71.6 118.8 37.6 49.4 12.3 80 82 A P - 0 0 122 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.094 38.3-169.4 -45.7 129.6 35.8 47.9 9.3 81 83 A V - 0 0 39 -4,-0.1 2,-3.0 -6,-0.1 3,-0.3 -0.996 27.3-129.2-126.6 125.4 34.7 44.3 9.6 82 84 A P >> + 0 0 57 0, 0.0 4,-2.2 0, 0.0 3,-1.0 -0.192 46.4 157.3 -69.2 51.8 33.4 42.3 6.6 83 85 A Y H 3> S+ 0 0 40 -2,-3.0 4,-2.9 1,-0.3 5,-0.2 0.888 70.0 55.2 -43.3 -50.7 30.4 41.1 8.6 84 86 A A H 3> S+ 0 0 56 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.872 109.3 47.0 -53.1 -41.1 28.4 40.6 5.3 85 87 A E H <> S+ 0 0 111 -3,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.867 109.9 52.2 -71.3 -36.8 31.2 38.3 4.0 86 88 A Y H X S+ 0 0 13 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.936 110.6 48.8 -63.0 -44.8 31.4 36.4 7.3 87 89 A R H X S+ 0 0 20 -4,-2.9 4,-2.6 -5,-0.2 5,-0.2 0.933 109.7 52.1 -58.3 -47.4 27.7 35.8 7.1 88 90 A A H X S+ 0 0 56 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.890 109.6 49.4 -56.0 -42.9 28.0 34.7 3.5 89 91 A A H X S+ 0 0 19 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.888 110.1 51.0 -65.0 -40.6 30.7 32.2 4.6 90 92 A I H <>S+ 0 0 0 -4,-2.3 5,-1.7 2,-0.2 4,-0.3 0.938 115.0 42.3 -62.5 -47.5 28.5 30.8 7.4 91 93 A I H ><5S+ 0 0 31 -4,-2.6 3,-2.1 1,-0.2 -2,-0.2 0.947 112.1 52.9 -64.8 -49.9 25.5 30.3 5.1 92 94 A E H 3<5S+ 0 0 167 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.821 104.2 59.4 -56.0 -31.8 27.6 28.9 2.2 93 95 A A T 3<5S- 0 0 23 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.552 116.2-113.2 -76.1 -9.0 29.1 26.4 4.7 94 96 A G T < 5 + 0 0 36 -3,-2.1 2,-0.2 -4,-0.3 -3,-0.2 0.718 52.9 167.6 85.2 19.4 25.6 24.9 5.5 95 97 A I < - 0 0 3 -5,-1.7 -1,-0.2 1,-0.1 -26,-0.1 -0.522 19.0-165.3 -67.8 132.0 25.5 26.1 9.1 96 98 A R + 0 0 133 -28,-0.5 22,-2.4 -2,-0.2 2,-0.4 0.599 66.7 36.2 -97.1 -14.0 21.9 25.7 10.4 97 99 A V E - e 0 118A 18 -29,-0.4 -27,-1.3 20,-0.2 2,-0.4 -0.999 60.5-172.7-144.0 139.6 22.0 27.8 13.5 98 100 A V E -de 70 119A 0 20,-2.1 22,-2.8 -2,-0.4 2,-0.6 -0.975 15.9-147.0-131.7 143.9 23.8 31.0 14.5 99 101 A E E -de 71 120A 1 -29,-2.3 -27,-2.7 -2,-0.4 2,-0.3 -0.951 22.0-166.9-110.4 113.7 24.1 32.9 17.8 100 102 A T E +de 72 121A 0 20,-2.3 22,-2.7 -2,-0.6 2,-0.3 -0.713 9.9 173.0 -99.8 154.5 24.2 36.6 17.2 101 103 A A E +d 73 0A 9 -29,-1.6 -27,-3.2 -2,-0.3 2,-0.2 -0.980 33.0 51.0-156.0 152.1 25.2 39.2 19.8 102 104 A G E S-d 74 0A 33 20,-0.5 2,-0.2 -2,-0.3 -27,-0.1 -0.594 86.2 -36.7 112.8-175.7 25.8 42.9 20.0 103 105 A N S S+ 0 0 118 -29,-0.6 -2,-0.1 1,-0.2 0, 0.0 -0.568 113.4 10.8 -89.4 150.1 23.9 46.0 18.9 104 106 A D + 0 0 145 -2,-0.2 3,-0.3 1,-0.1 4,-0.3 0.942 65.1 161.4 51.6 62.1 21.8 46.3 15.7 105 107 A P >> + 0 0 16 0, 0.0 4,-2.5 0, 0.0 3,-0.8 0.638 44.6 101.5 -83.1 -15.2 21.7 42.6 14.7 106 108 A G H 3> S+ 0 0 22 1,-0.2 4,-2.5 2,-0.2 5,-0.3 0.815 76.1 51.4 -34.1 -59.7 18.6 43.2 12.5 107 109 A E H 3> S+ 0 0 138 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.895 115.7 41.8 -50.8 -46.8 20.4 43.2 9.2 108 110 A H H <> S+ 0 0 10 -3,-0.8 4,-2.6 -4,-0.3 5,-0.2 0.895 111.2 54.9 -70.5 -41.8 22.2 39.9 9.9 109 111 A I H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.927 108.4 49.1 -57.5 -47.1 19.1 38.2 11.4 110 112 A A H X S+ 0 0 34 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.915 111.1 49.5 -59.9 -45.3 17.0 38.9 8.3 111 113 A E H X S+ 0 0 58 -4,-1.6 4,-1.0 -5,-0.3 -1,-0.2 0.945 111.8 47.8 -60.9 -48.9 19.7 37.6 6.0 112 114 A F H ><>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 3,-0.9 0.920 110.9 52.7 -58.1 -43.5 20.1 34.4 8.0 113 115 A R H ><5S+ 0 0 119 -4,-2.6 3,-2.0 1,-0.2 -1,-0.2 0.905 101.3 59.7 -59.1 -43.2 16.3 34.0 8.1 114 116 A R H 3<5S+ 0 0 176 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.780 108.7 45.8 -57.1 -27.5 16.1 34.3 4.3 115 117 A H T <<5S- 0 0 89 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.183 119.8-104.4-103.8 17.9 18.4 31.3 4.0 116 118 A G T < 5S+ 0 0 50 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.714 71.8 144.4 70.9 19.9 16.7 29.1 6.5 117 119 A V < - 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0 0 17 -4,-2.9 4,-0.1 1,-0.1 -39,-0.1 -0.431 43.0-171.7 -82.8 155.6 8.5 36.5 25.6 170 172 A R + 0 0 158 -2,-0.1 -1,-0.1 2,-0.1 3,-0.1 0.712 63.6 78.6-112.7 -37.2 6.9 33.7 23.5 171 173 A V S S- 0 0 30 1,-0.2 -32,-0.2 -34,-0.0 -31,-0.1 -0.301 100.8 -73.9 -70.5 159.4 9.9 32.1 21.7 172 174 A P - 0 0 6 0, 0.0 -32,-2.0 0, 0.0 2,-0.4 -0.181 48.8-138.5 -55.8 148.0 12.1 29.7 23.7 173 175 A I E -g 140 0A 6 19,-0.3 21,-3.3 -34,-0.2 22,-0.6 -0.905 10.0-160.2-113.2 135.8 14.4 31.3 26.3 174 176 A I E -gh 141 195A 0 -34,-2.6 -32,-2.8 -2,-0.4 2,-0.4 -0.972 18.9-137.5-114.7 122.7 18.0 30.3 27.0 175 177 A A E -gh 142 196A 0 20,-2.8 22,-3.2 -2,-0.5 2,-0.4 -0.675 25.6-173.3 -81.6 131.9 19.4 31.4 30.4 176 178 A S E +gh 143 197A 8 -34,-2.5 -32,-2.8 -2,-0.4 -29,-0.3 -0.986 38.4 41.4-133.9 135.8 22.9 32.7 30.3 177 179 A G S S+ 0 0 12 20,-0.8 -30,-0.3 -2,-0.4 -31,-0.2 0.507 99.8 27.5 102.3 115.5 25.4 33.8 33.0 178 180 A G S S+ 0 0 28 -32,-0.3 2,-0.4 1,-0.3 20,-0.1 0.544 82.0 127.6 86.7 8.4 26.2 32.2 36.3 179 181 A F + 0 0 23 18,-0.3 22,-0.4 1,-0.1 -1,-0.3 -0.824 9.9 140.6-104.0 138.2 25.3 28.6 35.4 180 182 A A + 0 0 5 -2,-0.4 2,-0.2 1,-0.2 -1,-0.1 0.498 61.1 18.9-144.9 -20.4 27.7 25.6 35.9 181 183 A D S > S- 0 0 26 126,-0.1 4,-2.0 129,-0.0 -1,-0.2 -0.759 89.1 -73.7-143.8-170.7 25.8 22.6 37.2 182 184 A G H > S+ 0 0 0 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.776 122.2 59.2 -61.9 -30.6 22.5 20.7 37.6 183 185 A R H > S+ 0 0 139 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.927 108.1 46.0 -64.6 -43.6 21.3 23.1 40.4 184 186 A G H > S+ 0 0 14 -3,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.906 109.9 54.9 -64.8 -41.1 21.7 26.0 38.0 185 187 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.944 110.0 44.8 -57.4 -51.8 19.9 24.1 35.2 186 188 A V H X S+ 0 0 22 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.912 113.0 51.3 -60.9 -43.0 16.8 23.3 37.4 187 189 A A H X S+ 0 0 44 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.944 111.2 48.6 -58.8 -47.0 16.7 26.9 38.6 188 190 A A H X>S+ 0 0 0 -4,-2.8 5,-2.4 1,-0.2 4,-0.5 0.931 113.1 47.0 -58.8 -47.2 16.9 28.2 35.0 189 191 A L H ><5S+ 0 0 40 -4,-2.7 3,-0.9 1,-0.2 -1,-0.2 0.896 111.9 49.8 -63.1 -41.5 14.1 25.8 34.0 190 192 A A H 3<5S+ 0 0 83 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.846 105.8 58.0 -65.9 -34.6 11.9 26.7 36.9 191 193 A L H 3<5S- 0 0 47 -4,-2.1 -25,-0.2 -5,-0.2 -1,-0.2 0.584 131.0 -88.6 -72.7 -12.0 12.3 30.4 36.2 192 194 A G T <<5S+ 0 0 32 -3,-0.9 -19,-0.3 -4,-0.5 -3,-0.2 0.393 87.0 124.4 120.6 -3.5 10.9 30.0 32.7 193 195 A A < - 0 0 3 -5,-2.4 -1,-0.4 -6,-0.2 -19,-0.2 -0.459 48.8-151.9 -85.6 162.6 14.0 29.2 30.6 194 196 A D S S- 0 0 29 -21,-3.3 -188,-0.4 1,-0.2 -187,-0.3 0.346 75.7 -1.7-114.2 2.5 14.2 26.1 28.4 195 197 A A E - h 0 174A 0 -22,-0.6 -20,-2.8 -189,-0.1 2,-0.4 -0.966 67.4-116.1-174.4 173.5 18.0 25.7 28.5 196 198 A I E -ah 16 175A 0 -181,-1.7 -179,-2.5 -2,-0.3 2,-0.4 -0.959 13.9-150.3-128.7 147.9 21.2 27.2 29.9 197 199 A N E -ah 17 176A 7 -22,-3.2 -20,-0.8 -2,-0.4 -18,-0.3 -0.919 18.7-170.7-113.6 142.4 24.2 28.7 28.1 198 200 A M E +a 18 0A 5 -181,-2.2 -179,-0.6 -2,-0.4 -18,-0.1 -0.980 24.4 160.4-136.8 150.9 27.6 28.5 29.6 199 201 A G S >> S+ 0 0 29 -2,-0.3 4,-1.0 -20,-0.2 3,-0.9 0.564 79.7 44.8-126.5 -66.8 31.0 30.0 28.9 200 202 A T H >> S+ 0 0 7 1,-0.3 4,-1.2 2,-0.2 3,-0.9 0.870 109.8 57.9 -51.1 -45.3 33.3 29.9 32.0 201 203 A R H 34 S+ 0 0 12 -22,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.852 105.0 51.5 -57.0 -36.0 32.3 26.3 32.8 202 204 A F H X4 S+ 0 0 0 -3,-0.9 3,-0.6 1,-0.2 -1,-0.3 0.721 97.9 64.7 -76.3 -20.3 33.5 25.2 29.4 203 205 A L H << S+ 0 0 7 -4,-1.0 2,-1.1 -3,-0.9 -1,-0.2 0.887 98.3 59.4 -65.5 -35.8 36.9 26.9 29.9 204 206 A A T 3< S+ 0 0 0 -4,-1.2 2,-0.3 -3,-0.2 -1,-0.3 -0.404 86.8 101.0 -92.0 57.1 37.4 24.3 32.7 205 207 A T S < S- 0 0 0 -2,-1.1 3,-0.4 -3,-0.6 94,-0.2 -0.934 79.9-113.9-134.9 158.7 37.1 21.2 30.5 206 208 A R S S+ 0 0 167 92,-1.9 93,-0.2 -2,-0.3 -1,-0.1 0.902 112.5 48.1 -60.8 -43.0 39.7 18.8 29.1 207 209 A E S S+ 0 0 71 91,-0.2 -1,-0.2 -178,-0.1 -175,-0.1 0.699 76.9 114.7 -74.9 -20.2 39.0 19.7 25.5 208 210 A C S S- 0 0 2 -3,-0.4 2,-2.2 -6,-0.3 7,-0.1 -0.341 70.8-131.4 -55.0 119.9 39.0 23.5 25.8 209 211 A P + 0 0 29 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.297 66.5 108.9 -73.4 56.3 42.1 24.5 23.7 210 212 A I S S- 0 0 14 -2,-2.2 66,-0.2 -7,-0.2 65,-0.1 -0.874 78.1 -76.7-129.7 164.1 43.7 26.8 26.3 211 213 A H >> - 0 0 68 64,-3.1 3,-1.7 -2,-0.3 4,-1.2 -0.271 38.3-124.6 -59.7 138.1 46.8 26.7 28.5 212 214 A P H 3> S+ 0 0 87 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.752 108.3 65.9 -56.1 -25.4 46.5 24.5 31.6 213 215 A A H 3> S+ 0 0 36 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.786 99.3 51.6 -69.0 -27.1 47.4 27.5 33.8 214 216 A V H <> S+ 0 0 0 -3,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.915 108.9 49.2 -74.3 -43.5 44.2 29.2 32.8 215 217 A K H X S+ 0 0 14 -4,-1.2 4,-1.9 1,-0.2 -2,-0.2 0.874 111.2 51.3 -62.2 -36.3 42.1 26.2 33.7 216 218 A A H X S+ 0 0 37 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.869 106.4 54.0 -68.2 -36.8 43.9 26.1 37.0 217 219 A A H X S+ 0 0 29 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.885 107.7 50.1 -64.7 -40.1 43.2 29.8 37.6 218 220 A I H < S+ 0 0 0 -4,-1.9 76,-0.3 2,-0.2 -1,-0.2 0.919 111.2 48.8 -65.1 -43.5 39.4 29.2 37.1 219 221 A R H < S+ 0 0 83 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.929 114.7 44.8 -62.6 -43.9 39.4 26.3 39.5 220 222 A A H < S+ 0 0 90 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.805 96.1 94.7 -70.7 -30.1 41.3 28.3 42.2 221 223 A A < - 0 0 20 -4,-2.1 73,-0.3 -5,-0.2 2,-0.2 -0.328 63.2-148.8 -67.4 141.2 39.2 31.4 41.8 222 224 A D > - 0 0 74 71,-0.1 3,-1.7 -2,-0.1 70,-0.3 -0.458 37.4 -88.5 -99.3 179.2 36.2 32.1 44.0 223 225 A E T 3 S+ 0 0 106 69,-0.3 3,-0.2 1,-0.3 68,-0.1 0.696 122.9 58.3 -62.6 -20.1 33.0 33.9 43.1 224 226 A R T 3 S+ 0 0 182 1,-0.2 2,-0.4 68,-0.1 -1,-0.3 0.340 79.6 94.9 -93.3 8.6 34.4 37.3 44.1 225 227 A S < + 0 0 35 -3,-1.7 16,-2.0 64,-0.2 2,-0.3 -0.208 62.1 89.5 -97.6 45.1 37.4 37.2 41.7 226 228 A T E -J 240 0B 11 -2,-0.4 2,-0.3 14,-0.2 14,-0.2 -0.955 57.3-147.7-134.5 153.7 36.1 39.1 38.7 227 229 A D E -J 239 0B 9 12,-2.9 12,-2.9 -2,-0.3 2,-0.8 -0.909 11.8-137.2-121.5 151.0 36.1 42.8 37.8 228 230 A L E -J 238 0B 32 -2,-0.3 3,-0.5 10,-0.2 10,-0.2 -0.896 32.9-170.2-106.4 101.0 33.7 45.0 35.8 229 231 A I E +J 237 0B 2 8,-2.5 8,-1.8 -2,-0.8 6,-0.0 -0.570 57.8 24.2 -94.6 158.4 35.8 47.1 33.5 230 232 A M > > + 0 0 13 6,-0.2 5,-2.4 -2,-0.2 3,-0.7 0.753 69.3 138.0 64.1 29.4 34.8 50.1 31.4 231 233 A R G > 5S+ 0 0 73 -3,-0.5 3,-1.6 1,-0.2 5,-0.2 0.881 70.6 58.0 -68.6 -36.5 31.7 50.9 33.5 232 234 A S G 3 5S+ 0 0 70 1,-0.3 -1,-0.2 2,-0.1 24,-0.1 0.629 107.6 48.5 -67.9 -13.0 32.6 54.6 33.1 233 235 A L G < 5S- 0 0 52 -3,-0.7 -1,-0.3 25,-0.1 -2,-0.2 0.304 111.3-118.6-108.3 6.1 32.4 54.1 29.3 234 236 A R T < 5S+ 0 0 184 -3,-1.6 -3,-0.2 1,-0.1 -2,-0.1 0.858 91.9 105.9 58.6 34.1 29.0 52.3 29.4 235 237 A N < - 0 0 50 -5,-2.4 -4,-0.2 -83,-0.1 -1,-0.1 -0.173 55.4-178.4-132.9 35.3 30.9 49.4 27.8 236 238 A T + 0 0 1 -5,-0.2 -84,-0.5 -6,-0.2 2,-0.3 -0.015 4.9 177.8 -43.0 133.8 30.9 47.2 30.9 237 239 A A E - J 0 229B 7 -8,-1.8 -8,-2.5 -87,-0.2 2,-0.6 -0.995 25.0-136.3-142.8 134.0 32.6 43.8 30.7 238 240 A R E +IJ 149 228B 12 -89,-2.9 -89,-1.9 -2,-0.3 49,-0.7 -0.828 36.9 167.2 -93.7 123.1 33.1 41.2 33.4 239 241 A V E -KJ 286 227B 2 -12,-2.9 -12,-2.9 -2,-0.6 47,-0.2 -0.873 43.8 -80.4-133.0 164.6 36.6 39.8 33.3 240 242 A A E - J 0 226B 3 45,-2.6 2,-0.4 -2,-0.3 45,-0.3 -0.405 54.9-110.4 -62.1 135.2 39.0 37.7 35.4 241 243 A R + 0 0 114 -16,-2.0 2,-0.3 4,-0.1 -1,-0.1 -0.586 61.0 137.2 -72.7 125.1 40.5 39.9 38.1 242 244 A N S > S- 0 0 13 -2,-0.4 4,-2.3 39,-0.1 5,-0.2 -0.897 70.4 -78.3-153.6 179.7 44.2 40.4 37.4 243 245 A A H > S+ 0 0 58 -2,-0.3 4,-1.6 1,-0.2 5,-0.1 0.863 126.8 51.6 -55.4 -37.6 46.8 43.1 37.4 244 246 A I H > S+ 0 0 21 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.951 110.1 44.1 -66.9 -52.5 45.5 44.5 34.1 245 247 A S H > S+ 0 0 0 -5,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.896 113.2 54.1 -60.8 -38.1 41.8 44.8 35.0 246 248 A Q H X S+ 0 0 92 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.867 108.1 49.4 -63.6 -36.7 42.8 46.3 38.3 247 249 A E H X S+ 0 0 77 -4,-1.6 4,-2.3 -5,-0.2 -1,-0.2 0.905 108.1 53.3 -69.1 -41.0 44.9 48.9 36.5 248 250 A V H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.919 108.2 51.2 -59.4 -42.5 42.0 49.7 34.2 249 251 A L H X S+ 0 0 54 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.890 108.0 52.1 -61.8 -39.6 39.8 50.3 37.2 250 252 A A H X S+ 0 0 36 -4,-1.7 4,-1.3 1,-0.2 -1,-0.2 0.911 109.0 50.4 -63.1 -42.7 42.5 52.6 38.7 251 253 A I H < S+ 0 0 22 -4,-2.3 4,-0.4 1,-0.2 3,-0.3 0.906 111.7 46.7 -62.7 -43.4 42.5 54.7 35.4 252 254 A E H >< S+ 0 0 24 -4,-2.2 3,-1.7 1,-0.2 5,-0.3 0.887 106.0 60.1 -66.3 -38.5 38.7 55.0 35.3 253 255 A A H 3< S+ 0 0 85 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.822 95.1 62.1 -58.7 -34.1 38.6 56.0 39.0 254 256 A R T 3< S- 0 0 175 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.690 108.2-135.7 -66.6 -17.2 40.8 59.0 38.3 255 257 A G S < S+ 0 0 46 -3,-1.7 -1,-0.1 -4,-0.4 -2,-0.1 0.112 77.0 66.8 80.9 162.2 38.0 60.2 36.1 256 258 A G + 0 0 87 1,-0.2 2,-0.4 -4,-0.1 -4,-0.1 0.784 69.4 154.0 60.1 29.5 38.0 61.7 32.6 257 259 A A - 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