==== 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 ISOMERASE 09-OCT-06 2INR . COMPND 2 MOLECULE: DNA TOPOISOMERASE 4 SUBUNIT A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.B.CARR . 442 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23051.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 299 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 2 0.5 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 . 18 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 1 1 0 2 1 2 1 0 2 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 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 0 PARALLEL BRIDGES PER LADDER . 3 2 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 2 1 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 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 30 A A 0 0 88 0, 0.0 9,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 97.3 26.5 -20.2 -18.6 2 31 A L - 0 0 19 7,-0.1 288,-0.1 142,-0.0 2,-0.1 -0.949 360.0-108.5-134.2 148.1 25.4 -23.4 -16.8 3 32 A P - 0 0 0 0, 0.0 288,-2.4 0, 0.0 2,-0.4 -0.404 28.1-115.2 -80.7 154.4 23.4 -24.1 -13.6 4 33 A D B > -a 291 0A 12 5,-2.0 4,-2.0 286,-0.2 3,-0.3 -0.689 21.4-132.7 -81.1 135.6 24.7 -25.5 -10.4 5 34 A V T 4 S+ 0 0 4 286,-1.3 127,-0.3 -2,-0.4 -1,-0.1 0.768 100.1 58.6 -57.1 -29.0 23.4 -28.9 -9.6 6 35 A R T 4 S+ 0 0 62 285,-0.4 125,-0.2 1,-0.2 126,-0.2 0.914 126.0 9.5 -76.0 -43.5 22.5 -28.0 -6.1 7 36 A D T 4 S- 0 0 0 -3,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.279 92.5-126.5-120.7 3.4 20.2 -25.0 -6.6 8 37 A G < + 0 0 3 -4,-2.0 2,-0.3 1,-0.2 -3,-0.1 0.569 64.5 133.0 65.8 11.3 19.6 -25.3 -10.4 9 38 A L - 0 0 2 -5,-0.3 -5,-2.0 116,-0.1 -1,-0.2 -0.645 52.3-142.5-101.7 149.7 20.6 -21.6 -10.9 10 39 A K > - 0 0 29 -2,-0.3 4,-2.4 -7,-0.2 3,-0.3 -0.677 41.2-104.5 -90.4 159.9 22.9 -19.8 -13.3 11 40 A P H > S+ 0 0 55 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.875 121.6 56.5 -59.5 -39.1 24.8 -16.8 -11.7 12 41 A V H > S+ 0 0 27 2,-0.2 4,-1.4 1,-0.2 34,-0.1 0.947 112.9 41.6 -43.5 -55.0 22.5 -14.3 -13.4 13 42 A Q H > S+ 0 0 22 -3,-0.3 4,-2.2 2,-0.2 5,-0.2 0.913 112.9 50.2 -69.5 -48.9 19.5 -15.9 -11.8 14 43 A R H X S+ 0 0 22 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.915 110.5 52.3 -53.7 -46.2 21.0 -16.5 -8.3 15 44 A R H X S+ 0 0 49 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.851 109.0 50.0 -58.0 -38.0 22.1 -12.9 -8.2 16 45 A I H X S+ 0 0 0 -4,-1.4 4,-2.0 -3,-0.2 -2,-0.2 0.924 112.3 44.7 -71.3 -46.1 18.6 -11.6 -9.1 17 46 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.913 113.4 51.1 -67.7 -40.5 16.8 -13.7 -6.4 18 47 A Y H X S+ 0 0 40 -4,-2.4 4,-2.2 -5,-0.2 5,-0.2 0.930 109.6 49.0 -61.9 -45.8 19.3 -12.8 -3.7 19 48 A A H X S+ 0 0 1 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.907 113.1 49.2 -59.4 -38.8 19.0 -9.1 -4.5 20 49 A M H X>S+ 0 0 0 -4,-2.0 5,-2.7 1,-0.2 4,-0.5 0.913 111.0 50.8 -65.9 -40.1 15.3 -9.5 -4.3 21 50 A Y H <5S+ 0 0 62 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.850 111.6 44.4 -63.9 -39.3 15.6 -11.3 -1.0 22 51 A S H <5S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.772 108.4 56.6 -86.7 -27.8 17.8 -8.8 0.7 23 52 A S H <5S- 0 0 50 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.618 116.2-117.9 -66.8 -17.2 15.7 -5.9 -0.5 24 53 A G T <5 + 0 0 33 -4,-0.5 2,-2.0 -3,-0.3 -3,-0.2 0.738 61.8 153.8 78.9 25.0 12.8 -7.7 1.2 25 54 A N < + 0 0 1 -5,-2.7 68,-2.0 -6,-0.2 -1,-0.2 -0.388 27.8 148.7 -81.1 56.6 11.0 -8.0 -2.1 26 55 A T - 0 0 20 -2,-2.0 3,-0.5 66,-0.2 69,-0.1 -0.263 61.9-100.6 -89.0 176.1 9.3 -11.1 -0.7 27 56 A H S S+ 0 0 54 67,-0.2 68,-0.1 1,-0.2 4,-0.1 0.878 114.4 57.3 -67.1 -42.5 5.8 -12.5 -1.4 28 57 A D S S+ 0 0 121 2,-0.1 -1,-0.2 67,-0.0 2,-0.2 0.669 101.8 66.0 -69.0 -19.0 3.9 -11.1 1.7 29 58 A K S S- 0 0 134 -3,-0.5 3,-0.1 1,-0.2 -5,-0.0 -0.569 99.9 -71.4-101.9 167.4 4.9 -7.5 0.9 30 59 A N - 0 0 145 -2,-0.2 -1,-0.2 1,-0.1 61,-0.1 -0.126 54.1 -94.4 -59.5 146.2 3.8 -5.3 -2.0 31 60 A F - 0 0 72 61,-0.1 2,-0.3 59,-0.1 61,-0.2 -0.231 44.1-147.6 -47.8 148.2 5.0 -5.7 -5.6 32 61 A R E -C 91 0B 51 59,-2.3 59,-2.6 -7,-0.1 5,-0.1 -0.965 23.8 -89.5-127.7 145.6 8.1 -3.5 -6.4 33 62 A K E > -C 90 0B 87 -2,-0.3 4,-0.9 57,-0.2 57,-0.3 -0.119 32.5-129.4 -48.9 144.1 9.2 -1.9 -9.7 34 63 A S H > S+ 0 0 0 55,-2.7 4,-2.9 52,-1.0 3,-0.4 0.872 105.6 59.3 -67.8 -37.4 11.4 -4.0 -11.8 35 64 A A H > S+ 0 0 33 51,-1.5 4,-3.8 54,-0.3 -1,-0.2 0.881 97.3 62.2 -56.1 -40.4 14.1 -1.4 -12.2 36 65 A K H 4 S+ 0 0 128 50,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.888 113.2 34.6 -53.6 -46.1 14.5 -1.2 -8.4 37 66 A T H >X S+ 0 0 0 -4,-0.9 3,-1.1 -3,-0.4 4,-0.6 0.869 118.3 52.4 -76.4 -41.2 15.6 -4.9 -8.4 38 67 A V H >X S+ 0 0 2 -4,-2.9 3,-2.2 1,-0.2 4,-1.5 0.955 103.8 57.2 -62.2 -48.3 17.4 -4.7 -11.8 39 68 A G H 3< S+ 0 0 47 -4,-3.8 -1,-0.2 1,-0.3 4,-0.2 0.502 103.0 55.7 -62.9 -6.4 19.5 -1.6 -10.7 40 69 A D H <> S+ 0 0 54 -3,-1.1 4,-1.0 -5,-0.2 -1,-0.3 0.630 106.9 50.8 -93.0 -19.7 20.8 -3.6 -7.8 41 70 A V H S+ 0 0 0 -3,-2.2 5,-3.1 -4,-0.6 4,-2.3 0.921 112.8 38.7 -88.1 -51.6 22.1 -6.4 -10.0 42 71 A I H <5S+ 0 0 84 -4,-1.5 -3,-0.1 3,-0.2 -1,-0.1 0.875 123.3 48.9 -62.3 -33.8 24.1 -4.5 -12.7 43 72 A G H 45S+ 0 0 41 -5,-0.4 -2,-0.2 -4,-0.2 -1,-0.2 0.750 127.8 15.5 -79.2 -29.6 25.3 -2.3 -9.8 44 73 A Q H <5S+ 0 0 83 -4,-1.0 71,-0.3 2,-0.1 72,-0.2 0.586 135.6 8.3-124.2 -18.5 26.3 -4.9 -7.2 45 74 A Y T <5S+ 0 0 10 -4,-2.3 70,-0.2 1,-0.2 -3,-0.2 0.680 104.4 63.2-133.6 -50.3 26.7 -8.3 -8.8 46 75 A H < 0 0 51 -5,-3.1 -1,-0.2 1,-0.2 5,-0.1 -0.776 360.0 360.0 -97.9 115.5 26.6 -8.7 -12.7 47 76 A P 0 0 127 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.898 360.0 360.0 -98.0 360.0 29.2 -6.9 -14.9 48 ! 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 49 80 A S > 0 0 101 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -77.4 19.2 -5.7 -20.5 50 81 A S H > + 0 0 70 1,-0.2 4,-0.9 2,-0.2 5,-0.1 0.707 360.0 56.3 -70.3 -21.6 20.3 -9.3 -20.0 51 82 A V H > S+ 0 0 7 2,-0.2 4,-2.3 3,-0.1 -1,-0.2 0.901 112.4 41.7 -67.7 -44.5 19.6 -8.9 -16.3 52 83 A Y H > S+ 0 0 22 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.873 110.3 56.4 -73.6 -38.2 16.1 -8.0 -17.2 53 84 A E H X S+ 0 0 123 -4,-3.0 4,-1.4 1,-0.2 -1,-0.2 0.799 114.4 40.9 -61.8 -29.5 15.8 -10.7 -19.9 54 85 A A H X S+ 0 0 19 -4,-0.9 4,-1.9 2,-0.2 -2,-0.2 0.861 112.0 52.6 -83.7 -41.3 16.7 -13.2 -17.2 55 86 A M H < S+ 0 0 1 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.923 113.8 46.7 -60.5 -42.8 14.5 -11.7 -14.5 56 87 A V H >< S+ 0 0 8 -4,-2.8 3,-2.7 1,-0.2 -1,-0.2 0.944 106.2 56.8 -62.1 -48.5 11.7 -11.8 -17.0 57 88 A R H >< S+ 0 0 67 -4,-1.4 3,-1.3 1,-0.3 -1,-0.2 0.854 102.3 56.5 -59.9 -28.8 12.4 -15.4 -18.0 58 89 A L T 3< S+ 0 0 4 -4,-1.9 10,-2.0 1,-0.3 11,-1.4 0.609 101.8 59.2 -74.3 -10.0 12.1 -16.5 -14.4 59 90 A S T < S+ 0 0 6 -3,-2.7 2,-0.6 -4,-0.3 12,-0.4 0.222 80.0 114.5-103.5 15.6 8.6 -15.0 -14.3 60 91 A Q X> - 0 0 18 -3,-1.3 4,-2.3 -4,-0.1 3,-1.2 -0.809 50.3-159.9-105.0 119.3 7.1 -17.1 -17.1 61 92 A D T 34 S+ 0 0 127 -2,-0.6 -1,-0.1 1,-0.2 -3,-0.0 0.732 95.3 49.9 -49.6 -36.8 4.3 -19.7 -16.6 62 93 A W T 34 S+ 0 0 44 1,-0.1 166,-0.5 122,-0.1 -1,-0.2 0.437 114.4 40.2 -95.1 -4.1 5.1 -21.4 -19.9 63 94 A K T <4 S+ 0 0 49 -3,-1.2 2,-0.4 1,-0.2 -2,-0.2 0.740 114.0 45.4-112.7 -41.6 8.8 -21.9 -19.4 64 95 A L < - 0 0 6 -4,-2.3 -1,-0.2 -7,-0.2 3,-0.2 -0.818 69.7-139.6-105.5 144.8 9.2 -22.8 -15.7 65 96 A R S S+ 0 0 18 -2,-0.4 2,-0.4 69,-0.3 -1,-0.1 0.806 101.6 18.8 -65.0 -29.7 7.0 -25.4 -13.9 66 97 A H S S- 0 0 35 -6,-0.1 -1,-0.3 -3,-0.0 -6,-0.1 -0.936 90.4-127.6-144.8 113.2 6.9 -23.0 -10.9 67 98 A V - 0 0 23 -2,-0.4 29,-0.2 -3,-0.2 30,-0.2 -0.256 11.1-161.2 -63.0 150.2 7.8 -19.4 -11.4 68 99 A L S S+ 0 0 1 -10,-2.0 26,-2.1 1,-0.2 2,-0.4 0.646 81.4 46.0-104.0 -21.6 10.4 -18.0 -9.1 69 100 A I E S-D 93 0B 0 -11,-1.4 2,-0.7 24,-0.2 -1,-0.2 -0.976 73.2-147.9-118.3 132.4 9.4 -14.4 -9.8 70 101 A E E -D 92 0B 74 22,-3.1 22,-1.4 -2,-0.4 2,-0.4 -0.899 25.7-167.8 -94.3 115.2 5.7 -13.2 -9.8 71 102 A M E -D 91 0B 27 -2,-0.7 2,-0.5 -12,-0.4 20,-0.2 -0.892 14.3-159.2-111.4 138.1 5.6 -10.4 -12.3 72 103 A H E +D 90 0B 115 18,-3.3 18,-2.9 -2,-0.4 2,-0.2 -0.966 62.0 38.2-116.3 127.5 2.8 -7.9 -12.8 73 104 A G S S- 0 0 39 -2,-0.5 2,-0.8 16,-0.2 -2,-0.1 -0.561 113.5 -30.1 118.3 171.1 2.7 -6.2 -16.2 74 105 A N + 0 0 87 -2,-0.2 10,-2.6 1,-0.2 3,-0.1 -0.471 60.1 173.1 -61.2 103.8 3.4 -7.4 -19.7 75 106 A N - 0 0 33 -2,-0.8 -1,-0.2 1,-0.5 2,-0.1 -0.065 52.7 -90.5-104.6 32.0 6.0 -10.1 -19.1 76 107 A G - 0 0 10 6,-0.3 -1,-0.5 4,-0.1 2,-0.3 -0.462 46.6-110.8 87.1-165.4 6.2 -11.4 -22.6 77 108 A S > - 0 0 26 4,-0.5 3,-2.1 -2,-0.1 4,-0.1 -0.969 27.7 -96.2-162.9 163.1 4.1 -14.2 -24.2 78 109 A I T 3 S+ 0 0 34 -2,-0.3 153,-1.3 1,-0.3 154,-0.0 0.560 123.6 62.7 -67.5 -7.5 4.2 -17.7 -25.6 79 110 A D T 3 S- 0 0 31 151,-0.2 -1,-0.3 152,-0.2 151,-0.1 0.233 121.0-110.5 -97.7 9.5 4.5 -15.8 -28.9 80 111 A N < + 0 0 134 -3,-2.1 -2,-0.1 1,-0.2 -4,-0.1 0.893 54.9 174.3 58.8 44.1 7.9 -14.4 -27.8 81 112 A D - 0 0 77 -4,-0.1 -4,-0.5 1,-0.1 -1,-0.2 -0.557 39.0-103.1 -74.5 142.8 6.5 -10.9 -27.5 82 113 A P - 0 0 102 0, 0.0 -6,-0.3 0, 0.0 -1,-0.1 -0.415 39.6-124.6 -63.6 143.1 8.9 -8.3 -26.0 83 114 A P - 0 0 49 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.336 31.0 -87.8 -78.5 172.0 8.0 -7.5 -22.4 84 115 A A - 0 0 25 -10,-2.6 2,-0.2 1,-0.1 -11,-0.0 -0.164 52.7 -86.1 -65.7 168.1 7.3 -4.0 -21.0 85 116 A A >> - 0 0 39 1,-0.1 3,-2.0 -51,-0.0 4,-1.4 -0.586 42.9-105.9 -79.0 146.4 10.1 -1.7 -19.8 86 117 A M T 34 S+ 0 0 41 1,-0.3 -51,-1.5 -2,-0.2 -52,-1.0 0.540 112.2 68.5 -51.8 -13.3 11.2 -2.2 -16.1 87 118 A R T 34 S+ 0 0 147 -53,-0.2 -1,-0.3 -54,-0.1 -54,-0.1 0.745 108.2 32.7 -79.4 -28.0 9.4 1.1 -15.0 88 119 A Y T <4 S+ 0 0 178 -3,-2.0 2,-0.2 -14,-0.1 -2,-0.2 0.778 105.2 87.0 -92.5 -35.0 5.8 -0.1 -15.6 89 120 A T < - 0 0 0 -4,-1.4 -55,-2.7 -15,-0.1 2,-0.3 -0.477 60.8-163.9 -74.9 129.0 6.5 -3.8 -14.7 90 121 A E E +CD 33 72B 54 -18,-2.9 -18,-3.3 -57,-0.3 2,-0.3 -0.818 11.7 174.1-110.1 152.9 6.3 -4.8 -11.0 91 122 A A E +CD 32 71B 0 -59,-2.6 -59,-2.3 -2,-0.3 2,-0.3 -0.972 13.8 170.0-152.0 165.0 7.7 -8.0 -9.4 92 123 A K E - D 0 70B 19 -22,-1.4 -22,-3.1 -2,-0.3 -66,-0.2 -0.945 42.2 -75.7-162.6 169.3 8.3 -10.0 -6.2 93 124 A L E - D 0 69B 0 -68,-2.0 -24,-0.2 -2,-0.3 -25,-0.1 -0.388 41.4-116.8 -70.9 144.7 9.4 -13.5 -5.1 94 125 A S > - 0 0 4 -26,-2.1 4,-1.3 1,-0.1 -67,-0.2 -0.366 25.1-116.5 -59.6 157.3 7.3 -16.7 -5.2 95 126 A L T 4 S+ 0 0 84 1,-0.2 4,-0.4 2,-0.2 -1,-0.1 0.813 122.2 52.6 -57.2 -32.4 6.5 -18.4 -2.0 96 127 A L T >> S+ 0 0 10 -29,-0.2 4,-0.9 2,-0.2 3,-0.8 0.823 101.2 54.0 -80.3 -33.9 8.5 -21.1 -3.7 97 128 A A H 3> S+ 0 0 0 1,-0.2 4,-1.3 -29,-0.2 3,-0.4 0.833 101.4 63.8 -66.7 -29.4 11.6 -19.0 -4.5 98 129 A E H 3< S+ 0 0 46 -4,-1.3 4,-0.3 1,-0.3 -1,-0.2 0.726 95.6 57.7 -66.2 -21.9 11.6 -18.2 -0.8 99 130 A E H <4 S+ 0 0 27 -3,-0.8 29,-1.7 -4,-0.4 3,-0.4 0.824 101.7 55.0 -77.2 -32.8 12.2 -21.9 -0.1 100 131 A L H < S+ 0 0 0 -4,-0.9 27,-2.8 -3,-0.4 -2,-0.2 0.871 116.4 37.8 -59.4 -36.2 15.4 -21.7 -2.2 101 132 A L S >< S+ 0 0 0 -4,-1.3 3,-1.9 25,-0.2 4,-0.2 0.427 87.5 127.7 -96.8 -3.0 16.5 -18.8 -0.1 102 133 A R T 3 S+ 0 0 72 -3,-0.4 26,-0.1 -4,-0.3 -3,-0.1 -0.296 79.2 10.3 -58.8 137.3 15.2 -20.3 3.2 103 134 A D T > S+ 0 0 11 1,-0.1 3,-1.0 2,-0.1 -1,-0.3 0.499 84.5 125.7 75.9 3.9 17.9 -20.4 5.9 104 135 A I T < + 0 0 12 -3,-1.9 3,-0.4 1,-0.3 4,-0.3 0.728 68.3 64.2 -64.5 -19.0 20.4 -18.3 3.9 105 136 A N T 3 S+ 0 0 107 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.1 -0.026 91.5 71.0 -93.9 28.5 20.6 -16.0 6.9 106 137 A K S < S- 0 0 50 -3,-1.0 216,-0.3 3,-0.0 -1,-0.2 -0.159 112.9 -96.6-146.6 35.4 22.1 -18.8 9.0 107 138 A E S S+ 0 0 153 -3,-0.4 215,-0.1 1,-0.1 -2,-0.1 0.895 83.2 128.3 41.8 57.5 25.7 -19.5 7.8 108 139 A T + 0 0 3 -4,-0.3 2,-0.3 -5,-0.2 210,-0.1 0.710 60.8 38.9-107.3 -33.1 24.6 -22.4 5.5 109 140 A V S S- 0 0 13 -5,-0.3 -1,-0.2 209,-0.1 2,-0.1 -0.908 90.0 -95.4-125.6 150.1 26.1 -21.5 2.2 110 141 A S - 0 0 74 -2,-0.3 13,-2.5 -3,-0.1 14,-0.5 -0.368 33.4-153.1 -66.4 137.6 29.5 -20.0 1.2 111 142 A F E -E 122 0C 74 11,-0.2 -1,-0.0 12,-0.1 9,-0.0 -0.903 13.4-173.2-114.2 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69.0-150.9 -83.6 151.5 34.5 1.5 39.2 355 397 A K + 0 0 99 -2,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.815 69.2 35.2 -93.2 -37.2 35.5 4.6 37.1 356 398 A N S > S- 0 0 71 1,-0.1 4,-2.0 0, 0.0 5,-0.1 -0.611 79.4-110.2-116.0 171.8 35.4 3.5 33.5 357 399 A K H > S+ 0 0 149 -2,-0.2 4,-1.7 2,-0.2 5,-0.1 0.970 121.7 42.2 -62.2 -56.0 33.4 1.1 31.3 358 400 A R H > S+ 0 0 131 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.772 110.5 58.8 -66.8 -28.1 36.3 -1.4 30.9 359 401 A D H > S+ 0 0 45 2,-0.2 4,-3.7 1,-0.2 5,-0.3 0.969 104.8 49.5 -59.1 -54.7 37.1 -0.9 34.6 360 402 A A H < S+ 0 0 6 -4,-2.0 4,-0.4 1,-0.2 -2,-0.2 0.860 110.9 50.5 -54.6 -40.1 33.5 -2.1 35.5 361 403 A K H X S+ 0 0 31 -4,-1.7 4,-2.4 2,-0.2 3,-0.4 0.922 115.2 42.3 -64.5 -44.5 34.0 -5.1 33.2 362 404 A E H X S+ 0 0 95 -4,-2.2 4,-3.6 1,-0.2 5,-0.4 0.946 111.5 53.2 -66.5 -50.1 37.3 -6.0 34.8 363 405 A N H < S+ 0 0 64 -4,-3.7 -1,-0.2 1,-0.2 5,-0.2 0.559 112.0 49.9 -64.8 -7.6 36.1 -5.4 38.3 364 406 A L H > S+ 0 0 2 -4,-0.4 4,-1.9 -3,-0.4 6,-0.4 0.875 116.4 37.1 -88.3 -54.5 33.3 -7.7 37.5 365 407 A I H < S+ 0 0 67 -4,-2.4 5,-0.2 1,-0.2 -2,-0.2 0.812 120.0 47.6 -66.3 -34.0 35.4 -10.6 36.1 366 408 A E T < S+ 0 0 157 -4,-3.6 -1,-0.2 -5,-0.2 -3,-0.2 0.683 120.2 36.3 -85.6 -17.6 38.3 -10.2 38.6 367 409 A V T 4 S+ 0 0 84 -5,-0.4 2,-0.2 -3,-0.3 -2,-0.2 0.886 125.0 26.6 -95.6 -59.0 36.0 -10.0 41.7 368 410 A Y S < S- 0 0 68 -4,-1.9 2,-2.7 -5,-0.2 -1,-0.2 -0.694 97.4 -93.6-104.4 159.9 33.2 -12.4 40.9 369 411 A E S S+ 0 0 85 -2,-0.2 2,-0.2 -3,-0.1 -4,-0.1 -0.336 75.9 134.4 -75.8 64.4 33.4 -15.5 38.6 370 412 A F - 0 0 15 -2,-2.7 2,-0.2 -6,-0.4 3,-0.0 -0.704 44.3-138.5-105.0 161.1 32.2 -13.7 35.4 371 413 A T > - 0 0 43 -2,-0.2 4,-3.2 1,-0.1 5,-0.2 -0.710 29.7-104.3-110.3 168.7 33.5 -13.8 31.9 372 414 A E H > S+ 0 0 100 -2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.962 120.5 53.6 -51.6 -57.6 34.0 -11.0 29.3 373 415 A E H > S+ 0 0 117 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.859 117.7 36.0 -47.7 -45.5 30.9 -12.2 27.3 374 416 A Q H > S+ 0 0 13 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.815 113.3 57.2 -83.2 -29.7 28.7 -12.1 30.4 375 417 A A H X S+ 0 0 0 -4,-3.2 4,-2.0 1,-0.2 -2,-0.2 0.930 107.7 49.4 -63.0 -45.1 30.4 -9.0 31.9 376 418 A E H X S+ 0 0 63 -4,-3.1 4,-0.9 1,-0.2 -1,-0.2 0.923 109.0 52.2 -56.8 -48.8 29.6 -7.1 28.8 377 419 A A H < S+ 0 0 26 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.836 109.9 48.7 -59.3 -36.4 25.9 -8.2 28.8 378 420 A I H >< S+ 0 0 14 -4,-1.6 3,-1.5 1,-0.2 -1,-0.2 0.925 109.0 49.0 -74.7 -47.1 25.3 -7.1 32.4 379 421 A V H 3< S+ 0 0 48 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.670 109.4 58.1 -66.1 -14.0 26.8 -3.6 32.1 380 422 A M T 3< S+ 0 0 112 -4,-0.9 -1,-0.3 -5,-0.2 2,-0.2 0.455 76.5 120.2 -96.9 -3.6 24.6 -3.2 29.0 381 423 A L < - 0 0 43 -3,-1.5 2,-0.1 -4,-0.2 -3,-0.0 -0.453 63.2-130.2 -65.0 125.7 21.3 -3.9 30.7 382 424 A Q > - 0 0 90 -2,-0.2 3,-1.6 1,-0.1 4,-0.1 -0.455 26.8-110.3 -70.0 151.6 18.9 -1.0 30.4 383 425 A L G > S+ 0 0 149 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.772 115.4 63.7 -58.9 -29.8 17.4 -0.0 33.8 384 426 A Y G > S+ 0 0 138 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.766 85.7 73.9 -66.9 -24.7 13.9 -1.3 32.9 385 427 A R G < S+ 0 0 85 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.468 83.5 71.2 -66.8 1.1 15.4 -4.8 32.6 386 428 A L G < S+ 0 0 61 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.2 0.311 78.6 107.7 -96.3 5.1 15.5 -4.8 36.4 387 429 A T S <> S- 0 0 67 -3,-1.9 4,-3.0 1,-0.1 5,-0.2 -0.263 84.1-103.3 -80.0 170.9 11.7 -5.0 36.6 388 430 A N T 4 S+ 0 0 131 2,-0.2 4,-0.4 1,-0.2 5,-0.3 0.926 117.7 51.9 -62.8 -52.2 9.7 -8.1 37.7 389 431 A T T >> S+ 0 0 116 1,-0.2 4,-1.8 2,-0.2 3,-0.5 0.889 119.7 39.3 -51.2 -40.3 8.5 -9.4 34.2 390 432 A D H 3> S+ 0 0 39 -6,-0.3 4,-1.0 1,-0.2 -2,-0.2 0.849 107.6 59.5 -82.1 -36.4 12.2 -9.2 33.2 391 433 A I H 3< S+ 0 0 46 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.399 120.2 32.2 -71.2 5.7 13.7 -10.5 36.5 392 434 A V H <> S+ 0 0 83 -3,-0.5 4,-1.2 -4,-0.4 3,-0.4 0.568 107.7 62.1-135.2 -32.8 11.7 -13.7 35.9 393 435 A A H X S+ 0 0 58 -4,-1.8 4,-1.1 -5,-0.3 -3,-0.1 0.667 103.2 56.0 -73.4 -17.6 11.4 -14.1 32.0 394 436 A L H < S+ 0 0 18 -4,-1.0 -1,-0.2 2,-0.2 4,-0.2 0.651 105.1 52.6 -84.2 -17.8 15.2 -14.5 32.0 395 437 A E H 4 S+ 0 0 99 -3,-0.4 3,-0.4 -5,-0.1 4,-0.3 0.808 109.2 48.6 -84.2 -33.3 14.9 -17.4 34.6 396 438 A G H >X S+ 0 0 40 -4,-1.2 3,-1.9 1,-0.2 4,-0.8 0.897 96.5 65.3 -76.3 -44.6 12.3 -19.3 32.5 397 439 A E H 3X S+ 0 0 55 -4,-1.1 4,-0.7 1,-0.3 -1,-0.2 0.615 86.9 75.2 -58.0 -14.1 14.0 -19.3 29.1 398 440 A H H 3> S+ 0 0 36 -3,-0.4 4,-2.6 2,-0.2 3,-0.5 0.894 94.6 50.7 -61.7 -42.4 16.8 -21.4 30.6 399 441 A K H <> S+ 0 0 166 -3,-1.9 4,-1.0 -4,-0.3 -2,-0.2 0.937 109.1 49.9 -57.4 -50.9 14.4 -24.4 30.5 400 442 A E H X S+ 0 0 151 -4,-0.8 4,-0.8 1,-0.2 -1,-0.2 0.634 113.3 49.4 -64.4 -15.6 13.6 -23.7 26.8 401 443 A L H X S+ 0 0 20 -4,-0.7 4,-2.9 -3,-0.5 5,-0.2 0.902 105.2 50.2 -93.8 -49.7 17.4 -23.6 26.1 402 444 A E H X S+ 0 0 107 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.749 113.3 55.1 -55.5 -21.9 18.6 -26.8 27.8 403 445 A A H X S+ 0 0 56 -4,-1.0 4,-1.5 -5,-0.3 -1,-0.2 0.892 108.8 43.0 -76.2 -44.2 15.8 -28.2 25.7 404 446 A L H X S+ 0 0 62 -4,-0.8 4,-3.6 2,-0.2 5,-0.3 0.871 111.2 55.1 -73.1 -38.5 17.1 -26.8 22.5 405 447 A I H X S+ 0 0 22 -4,-2.9 4,-3.4 2,-0.2 5,-0.3 0.969 110.4 44.7 -56.3 -57.5 20.7 -27.8 23.2 406 448 A K H X S+ 0 0 166 -4,-1.3 4,-1.2 -5,-0.2 -1,-0.2 0.836 117.4 47.4 -57.2 -36.6 19.8 -31.4 23.8 407 449 A Q H X S+ 0 0 103 -4,-1.5 4,-1.1 2,-0.2 -2,-0.2 0.969 118.2 38.1 -67.7 -55.9 17.6 -31.3 20.7 408 450 A L H X S+ 0 0 3 -4,-3.6 4,-1.2 1,-0.2 3,-0.3 0.878 112.5 55.3 -68.8 -42.3 20.1 -29.7 18.4 409 451 A R H >X S+ 0 0 102 -4,-3.4 4,-2.7 -5,-0.3 3,-0.6 0.898 105.4 55.5 -57.2 -40.0 23.1 -31.5 19.7 410 452 A H H 3X S+ 0 0 105 -4,-1.2 4,-1.1 -5,-0.3 -1,-0.2 0.848 102.0 56.9 -62.0 -34.1 21.3 -34.7 18.9 411 453 A I H 3< S+ 0 0 17 -4,-1.1 7,-0.3 -3,-0.3 -1,-0.2 0.824 113.9 39.3 -66.9 -28.9 20.8 -33.6 15.3 412 454 A L H << S+ 0 0 68 -4,-1.2 -2,-0.2 -3,-0.6 -1,-0.2 0.878 115.4 49.4 -85.8 -41.3 24.6 -33.2 15.0 413 455 A D H < S+ 0 0 128 -4,-2.7 2,-0.5 -5,-0.2 -2,-0.2 0.634 111.6 52.6 -73.4 -16.1 25.7 -36.3 16.9 414 456 A N X - 0 0 65 -4,-1.1 4,-1.6 -5,-0.2 -1,-0.1 -0.969 63.2-161.1-132.7 114.1 23.3 -38.6 15.0 415 457 A H H > S+ 0 0 105 -2,-0.5 4,-2.2 1,-0.2 5,-0.1 0.878 91.9 53.0 -67.4 -38.3 23.2 -38.8 11.3 416 458 A D H > S+ 0 0 111 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.952 105.1 54.3 -59.8 -51.0 19.8 -40.4 11.1 417 459 A A H > S+ 0 0 12 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.898 109.2 50.0 -48.0 -46.5 18.2 -37.7 13.2 418 460 A L H X S+ 0 0 9 -4,-1.6 4,-2.1 -7,-0.3 -1,-0.2 0.933 108.7 50.0 -58.7 -49.8 19.6 -35.2 10.8 419 461 A L H X S+ 0 0 23 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.855 107.2 56.2 -61.2 -36.0 18.2 -37.0 7.7 420 462 A N H X S+ 0 0 82 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.932 103.9 53.7 -56.0 -48.7 14.8 -37.1 9.5 421 463 A V H X S+ 0 0 15 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.937 111.0 45.9 -50.2 -48.0 15.0 -33.3 9.8 422 464 A I H X S+ 0 0 1 -4,-2.1 4,-2.8 1,-0.2 5,-0.2 0.935 111.9 51.8 -63.1 -44.2 15.6 -33.2 6.0 423 465 A K H X S+ 0 0 61 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.884 110.8 47.1 -58.5 -43.2 12.8 -35.6 5.4 424 466 A E H X S+ 0 0 132 -4,-3.1 4,-2.3 2,-0.2 5,-0.2 0.922 114.8 45.4 -64.2 -45.2 10.2 -33.6 7.5 425 467 A E H X S+ 0 0 29 -4,-2.1 4,-1.6 -5,-0.3 -2,-0.2 0.916 113.3 48.7 -72.3 -40.3 11.1 -30.3 5.9 426 468 A L H X S+ 0 0 1 -4,-2.8 4,-1.6 -5,-0.2 -1,-0.2 0.873 111.9 52.9 -59.9 -37.8 11.0 -31.7 2.4 427 469 A N H X S+ 0 0 45 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.936 106.2 48.2 -69.0 -51.1 7.7 -33.4 3.1 428 470 A E H X S+ 0 0 106 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.829 109.3 56.6 -57.5 -34.2 5.8 -30.3 4.4 429 471 A I H X S+ 0 0 4 -4,-1.6 4,-2.0 -5,-0.2 -1,-0.2 0.930 106.9 48.2 -63.8 -42.3 7.1 -28.4 1.3 430 472 A K H X S+ 0 0 37 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.876 113.5 46.9 -69.8 -35.1 5.5 -31.0 -0.9 431 473 A K H < S+ 0 0 124 -4,-2.0 3,-0.3 2,-0.2 -1,-0.2 0.902 114.4 46.2 -66.4 -46.7 2.2 -30.9 0.9 432 474 A K H < S+ 0 0 156 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.827 126.1 29.7 -72.1 -28.1 2.0 -27.1 1.0 433 475 A F H < S+ 0 0 31 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.350 80.9 145.5-115.9 7.5 3.0 -26.8 -2.7 434 476 A K < - 0 0 153 -4,-1.0 2,-0.3 -3,-0.3 -3,-0.1 -0.150 23.2-177.4 -49.0 132.4 1.7 -30.0 -4.3 435 477 A S - 0 0 42 -5,-0.0 -282,-0.3 0, 0.0 3,-0.1 -0.994 26.5-105.7-137.2 145.1 0.4 -29.5 -7.9 436 478 A E - 0 0 162 -2,-0.3 2,-0.2 1,-0.1 0, 0.0 -0.263 42.1 -92.4 -74.8 153.6 -1.2 -31.9 -10.3 437 479 A R - 0 0 51 1,-0.1 -1,-0.1 -286,-0.1 -256,-0.0 -0.424 31.8-172.7 -68.1 127.9 0.6 -33.4 -13.3 438 480 A L + 0 0 73 -2,-0.2 2,-0.5 -3,-0.1 -252,-0.3 0.486 64.2 75.0 -94.5 -7.2 0.1 -31.5 -16.6 439 481 A S - 0 0 4 -254,-0.2 2,-0.4 -260,-0.1 -252,-0.2 -0.917 68.7-145.6-116.0 130.0 1.8 -34.0 -18.8 440 482 A L E -i 187 0D 101 -254,-1.7 -252,-3.1 -2,-0.5 2,-0.5 -0.721 16.5-150.1 -86.5 139.7 0.3 -37.3 -19.9 441 483 A I E +i 188 0D 46 -2,-0.4 2,-0.4 -254,-0.2 -252,-0.2 -0.952 15.7 179.7-115.4 117.8 2.8 -40.1 -20.3 442 484 A E E -i 189 0D 73 -254,-2.6 -252,-1.5 -2,-0.5 -251,-0.1 -0.939 24.5-135.6-113.3 144.2 2.4 -42.9 -22.9 443 485 A A S S+ 0 0 44 -2,-0.4 -252,-2.5 -254,-0.2 -253,-0.5 0.949 76.6 50.9 -64.8 -62.1 4.9 -45.7 -23.2 444 486 A E S S- 0 0 155 -254,-0.2 2,-0.4 -255,-0.1 -254,-0.1 -0.355 76.3-123.6 -83.0 155.5 5.5 -46.3 -26.9 445 487 A I - 0 0 54 -256,-0.1 2,-0.2 -2,-0.1 -1,-0.1 -0.852 26.0-133.2 -95.7 133.2 6.4 -43.7 -29.6 446 488 A E 0 0 99 -2,-0.4 -257,-0.0 1,-0.1 -1,-0.0 -0.508 360.0 360.0 -83.5 156.0 4.0 -43.6 -32.6 447 489 A E 0 0 211 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.760 360.0 360.0-110.0 360.0 5.3 -43.5 -36.2