==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 27-JUL-09 3IFZ . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.PITON,A.AUBRY,M.DELARUE,C.MAYER . 960 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 715 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 11.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 62 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 407 42.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 2 2 0 1 6 2 6 4 4 0 0 0 0 0 2 0 0 0 0 1 0 2 0 0 0 2 RESIDUES PER ALPHA HELIX . 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 5 4 6 2 1 2 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 . 2 4 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9 A D 0 0 176 0, 0.0 17,-0.0 0, 0.0 18,-0.0 0.000 360.0 360.0 360.0-141.9 12.9 -8.6 -9.0 2 10 A D - 0 0 84 2,-0.0 2,-0.3 13,-0.0 13,-0.0 -0.185 360.0 -92.3 56.8-142.5 14.0 -11.4 -11.3 3 11 A S - 0 0 69 0, 0.0 2,-0.4 0, 0.0 3,-0.2 -0.923 33.7-101.6-161.2 173.6 15.9 -10.6 -14.4 4 12 A L + 0 0 145 -2,-0.3 -2,-0.0 1,-0.1 0, 0.0 -0.932 69.8 91.0-121.7 134.7 15.1 -9.9 -18.1 5 13 A D + 0 0 136 -2,-0.4 -1,-0.1 0, 0.0 0, 0.0 0.257 60.8 101.8 171.9 3.4 15.2 -11.9 -21.3 6 14 A R - 0 0 100 -3,-0.2 -2,-0.1 2,-0.1 0, 0.0 0.912 50.0-164.4 -71.3 -62.0 11.8 -13.5 -21.6 7 15 A I + 0 0 167 1,-0.2 -1,-0.0 2,-0.0 -3,-0.0 0.757 45.2 136.3 71.6 30.4 9.4 -11.8 -24.0 8 16 A E >> - 0 0 101 1,-0.1 3,-0.6 0, 0.0 4,-0.5 -0.701 65.6-130.2-111.3 158.9 6.3 -13.5 -22.6 9 17 A P H 3> S+ 0 0 75 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.658 111.2 59.1 -75.5 -17.6 2.7 -12.5 -21.6 10 18 A V H 3> S+ 0 0 78 1,-0.2 4,-0.5 2,-0.2 -3,-0.0 0.600 101.7 55.2 -84.3 -15.2 3.2 -14.2 -18.2 11 19 A D H <> S+ 0 0 22 -3,-0.6 4,-1.7 2,-0.2 -1,-0.2 0.625 98.0 59.1 -94.3 -16.1 6.2 -11.9 -17.6 12 20 A I H X S+ 0 0 101 -4,-0.5 4,-2.2 2,-0.2 5,-0.2 0.941 109.1 46.5 -72.9 -45.9 4.3 -8.7 -18.1 13 21 A E H X S+ 0 0 116 -4,-1.0 4,-1.6 1,-0.2 -2,-0.2 0.791 110.3 55.0 -62.8 -30.7 2.0 -9.8 -15.3 14 22 A Q H X S+ 0 0 56 -4,-0.5 4,-1.6 2,-0.2 -1,-0.2 0.885 108.2 46.8 -70.2 -41.9 5.2 -10.7 -13.3 15 23 A E H X S+ 0 0 118 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.922 112.4 49.2 -66.8 -46.6 6.7 -7.3 -13.6 16 24 A M H X S+ 0 0 80 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.887 109.8 51.9 -61.0 -40.4 3.4 -5.5 -12.6 17 25 A Q H X S+ 0 0 103 -4,-1.6 4,-1.9 1,-0.2 -1,-0.2 0.880 108.9 50.0 -63.7 -41.4 3.0 -7.7 -9.6 18 26 A R H X S+ 0 0 66 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.871 110.7 51.4 -64.3 -37.6 6.5 -7.0 -8.4 19 27 A S H X S+ 0 0 44 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.915 108.9 49.0 -65.7 -45.2 5.8 -3.3 -8.8 20 28 A Y H X S+ 0 0 150 -4,-2.4 4,-3.3 2,-0.2 -1,-0.2 0.851 110.2 52.7 -64.1 -35.9 2.5 -3.4 -6.8 21 29 A I H X S+ 0 0 91 -4,-1.9 4,-3.5 2,-0.2 5,-0.5 0.967 108.1 49.6 -63.6 -52.7 4.3 -5.3 -4.0 22 30 A D H X S+ 0 0 93 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.915 117.3 41.1 -51.2 -49.2 7.0 -2.6 -3.8 23 31 A Y H X S+ 0 0 170 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.949 116.7 49.9 -64.7 -48.8 4.4 0.1 -3.6 24 32 A A H >X S+ 0 0 50 -4,-3.3 4,-1.9 1,-0.2 3,-1.3 0.959 117.6 37.0 -53.9 -61.7 2.2 -1.9 -1.3 25 33 A M H 3X S+ 0 0 73 -4,-3.5 4,-2.0 1,-0.3 -1,-0.2 0.750 107.7 64.9 -68.6 -22.5 4.9 -2.8 1.2 26 34 A S H 3< S+ 0 0 69 -4,-1.7 4,-0.3 -5,-0.5 -1,-0.3 0.712 110.9 40.7 -68.7 -18.4 6.6 0.6 0.9 27 35 A V H << S+ 0 0 102 -3,-1.3 3,-0.5 -4,-0.8 -2,-0.2 0.800 109.0 56.6 -96.7 -38.0 3.4 1.9 2.4 28 36 A I H >X S+ 0 0 93 -4,-1.9 3,-2.2 1,-0.2 4,-1.7 0.884 100.3 60.4 -60.7 -40.4 2.8 -0.8 5.0 29 37 A V H 3X S+ 0 0 7 -4,-2.0 4,-1.7 1,-0.3 -1,-0.2 0.849 90.7 69.1 -57.6 -33.3 6.3 -0.1 6.5 30 38 A G H 34 S+ 0 0 34 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.2 0.633 108.4 38.3 -60.2 -12.3 5.0 3.5 7.2 31 39 A R H <4 S+ 0 0 115 -3,-2.2 -2,-0.2 -4,-0.2 -1,-0.2 0.801 107.2 59.0-105.5 -45.3 2.8 1.8 9.8 32 40 A A H < S+ 0 0 23 -4,-1.7 -2,-0.2 9,-0.1 -3,-0.1 0.852 105.8 51.9 -53.8 -42.0 4.9 -0.9 11.3 33 41 A L S < S- 0 0 2 -4,-1.7 2,-0.1 139,-0.1 303,-0.1 -0.600 89.8-103.0 -99.1 160.5 7.7 1.5 12.5 34 42 A P - 0 0 0 0, 0.0 303,-2.9 0, 0.0 7,-0.2 -0.459 32.2-111.5 -81.2 152.1 7.5 4.7 14.6 35 43 A E B > -a 337 0A 21 5,-1.5 4,-1.8 301,-0.2 303,-0.2 -0.541 18.7-132.6 -79.6 146.2 7.7 8.3 13.2 36 44 A V T 4 S+ 0 0 9 301,-2.0 129,-0.3 -2,-0.2 130,-0.1 0.907 101.2 57.3 -65.7 -42.4 10.9 10.2 14.2 37 45 A R T 4 S+ 0 0 69 300,-0.3 128,-0.2 1,-0.2 127,-0.2 0.926 128.8 6.4 -56.4 -54.1 8.9 13.3 15.2 38 46 A D T 4 S- 0 0 0 2,-0.2 -1,-0.2 126,-0.1 -2,-0.2 0.526 88.3-128.9-111.1 -7.2 6.6 11.8 17.8 39 47 A G < + 0 0 4 -4,-1.8 2,-0.3 1,-0.2 -3,-0.1 0.599 65.8 123.5 70.8 13.5 7.9 8.2 18.2 40 48 A L - 0 0 8 -5,-0.1 -5,-1.5 -7,-0.1 -1,-0.2 -0.726 55.9-137.4-110.4 158.3 4.4 6.7 17.8 41 49 A K > - 0 0 39 -2,-0.3 4,-2.4 -7,-0.2 5,-0.3 -0.657 42.6 -98.8-101.6 158.5 2.8 4.2 15.5 42 50 A P H > S+ 0 0 21 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.869 120.2 55.3 -48.6 -42.3 -0.7 4.9 14.1 43 51 A V H > S+ 0 0 33 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.953 111.2 41.7 -55.3 -57.4 -2.5 2.8 16.8 44 52 A H H > S+ 0 0 41 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.908 114.2 52.2 -59.1 -43.7 -0.9 4.5 19.8 45 53 A R H X S+ 0 0 23 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.924 111.3 47.9 -59.1 -44.6 -1.4 8.0 18.2 46 54 A R H X S+ 0 0 38 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.897 112.0 48.8 -62.9 -43.8 -5.1 7.2 17.6 47 55 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.952 114.1 45.6 -61.2 -51.7 -5.7 5.9 21.1 48 56 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.928 114.3 47.5 -59.3 -48.3 -4.0 8.9 22.7 49 57 A Y H X S+ 0 0 30 -4,-2.7 4,-3.2 -5,-0.2 5,-0.2 0.893 110.0 53.5 -62.2 -38.9 -5.8 11.4 20.5 50 58 A A H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.959 109.0 48.3 -60.4 -49.9 -9.1 9.7 21.1 51 59 A M H X>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 4,-0.5 0.903 114.2 48.3 -55.9 -42.0 -8.6 10.0 24.9 52 60 A F H ><5S+ 0 0 22 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.947 109.8 49.5 -62.8 -52.1 -7.7 13.7 24.4 53 61 A D H 3<5S+ 0 0 93 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.747 110.7 53.7 -61.0 -22.2 -10.7 14.4 22.2 54 62 A S H 3<5S- 0 0 40 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.544 114.8-116.0 -89.1 -10.7 -12.8 12.8 24.9 55 63 A G T <<5 + 0 0 8 -3,-1.6 2,-2.9 -4,-0.5 -3,-0.2 0.591 60.1 152.7 85.7 12.2 -11.5 14.9 27.7 56 64 A F < + 0 0 31 -5,-2.3 70,-2.8 -6,-0.2 -1,-0.2 -0.351 27.5 161.2 -74.8 64.0 -9.8 12.1 29.6 57 65 A R > - 0 0 76 -2,-2.9 3,-1.7 68,-0.2 70,-0.1 -0.417 55.4-108.7 -87.2 158.5 -7.3 14.5 31.1 58 66 A P T 3 S+ 0 0 30 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.692 116.4 59.9 -58.7 -22.6 -5.1 14.0 34.2 59 67 A D T 3 S+ 0 0 122 2,-0.1 2,-0.3 69,-0.0 -3,-0.0 0.179 101.1 65.4 -95.1 17.3 -7.1 16.6 36.1 60 68 A R S < S- 0 0 135 -3,-1.7 3,-0.1 1,-0.1 -5,-0.0 -0.883 97.1 -77.2-134.0 163.5 -10.3 14.6 35.8 61 69 A S - 0 0 87 -2,-0.3 63,-0.1 1,-0.1 -2,-0.1 -0.252 55.3 -98.7 -60.2 148.7 -11.6 11.2 37.0 62 70 A H - 0 0 14 63,-0.1 2,-0.3 61,-0.1 63,-0.2 -0.307 39.9-142.8 -62.0 153.0 -10.3 8.1 35.3 63 71 A A E -C 124 0B 0 61,-2.2 61,-3.6 -7,-0.1 2,-0.1 -0.843 29.2 -86.2-117.1 156.4 -12.8 6.7 32.8 64 72 A K E >> -C 123 0B 39 -2,-0.3 3,-2.2 59,-0.3 4,-0.8 -0.425 35.3-128.6 -62.3 131.3 -13.5 3.1 32.0 65 73 A S H >> S+ 0 0 0 57,-1.8 4,-2.7 54,-0.3 3,-0.6 0.856 106.6 69.9 -48.6 -38.9 -11.0 1.9 29.4 66 74 A A H 3> S+ 0 0 0 53,-1.7 4,-2.4 56,-0.4 -1,-0.3 0.818 94.2 56.8 -50.4 -33.0 -14.0 0.6 27.4 67 75 A R H <> S+ 0 0 33 -3,-2.2 4,-2.3 52,-0.2 -1,-0.3 0.932 109.8 42.7 -64.9 -45.6 -14.8 4.2 26.7 68 76 A S H S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-2.1 0.970 112.2 50.9 -66.5 -54.1 -10.8 4.8 19.0 73 81 A M H <5S+ 0 0 6 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.853 113.2 44.0 -53.0 -44.4 -12.6 1.9 17.3 74 82 A G H <5S+ 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.819 124.7 30.0 -74.4 -32.9 -15.5 4.0 16.0 75 83 A N H <5S+ 0 0 22 -4,-1.4 73,-0.3 -3,-0.3 74,-0.3 0.743 136.9 1.6 -99.2 -30.7 -13.5 7.0 14.7 76 84 A Y T <5S+ 0 0 8 -4,-2.9 -3,-0.2 -5,-0.2 72,-0.1 0.640 126.0 38.5-131.7 -32.2 -10.1 5.7 13.7 77 85 A H > < + 0 0 24 -5,-2.1 3,-1.0 -31,-0.1 2,-0.4 -0.556 54.5 168.3-132.9 72.4 -9.5 2.0 14.1 78 86 A P T 3 + 0 0 6 0, 0.0 511,-0.3 0, 0.0 3,-0.1 0.063 55.8 91.6 -70.3 20.5 -12.8 0.1 13.1 79 87 A H T 3 S- 0 0 114 -2,-0.4 2,-0.2 1,-0.4 3,-0.1 0.731 98.2 -65.3 -94.3 -20.3 -11.1 -3.3 13.0 80 88 A G < - 0 0 19 -3,-1.0 4,-0.4 1,-0.1 -1,-0.4 -0.857 37.7 -96.5 153.3 172.8 -11.8 -4.4 16.6 81 89 A D S > S+ 0 0 40 -2,-0.2 4,-2.6 2,-0.1 5,-0.3 0.548 99.9 79.6 -96.8 -9.3 -11.0 -3.7 20.2 82 90 A A H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.985 96.9 40.8 -60.9 -62.6 -8.2 -6.3 20.7 83 91 A S H > S+ 0 0 49 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.843 117.8 52.1 -54.3 -37.7 -5.4 -4.2 19.1 84 92 A I H > S+ 0 0 0 -4,-0.4 4,-2.7 2,-0.2 3,-0.3 0.974 109.5 43.3 -66.9 -58.2 -6.7 -1.1 20.8 85 93 A Y H X S+ 0 0 34 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.880 111.6 57.5 -57.2 -37.4 -7.0 -2.3 24.4 86 94 A D H X S+ 0 0 81 -4,-2.2 4,-2.7 -5,-0.3 -1,-0.2 0.909 109.7 44.1 -59.6 -42.6 -3.6 -3.9 24.1 87 95 A S H X S+ 0 0 9 -4,-1.5 4,-2.0 -3,-0.3 -2,-0.2 0.941 113.0 50.4 -67.0 -48.7 -2.1 -0.6 23.1 88 96 A L H < S+ 0 0 0 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.918 114.4 46.2 -55.8 -43.3 -4.0 1.3 25.9 89 97 A V H >X S+ 0 0 7 -4,-3.0 3,-2.1 -5,-0.2 4,-0.8 0.957 109.2 52.5 -64.9 -52.4 -2.7 -1.3 28.4 90 98 A R H >< S+ 0 0 150 -4,-2.7 3,-0.5 1,-0.3 -1,-0.2 0.818 106.0 55.6 -53.3 -35.4 0.9 -1.3 27.2 91 99 A M T 3< S+ 0 0 8 -4,-2.0 11,-2.4 1,-0.2 10,-1.5 0.419 105.4 53.1 -80.2 -0.2 1.1 2.5 27.5 92 100 A A T <4 S+ 0 0 12 -3,-2.1 12,-0.3 9,-0.2 -1,-0.2 0.563 81.7 101.1-108.3 -15.4 0.1 2.4 31.2 93 101 A Q XX - 0 0 23 -4,-0.8 4,-2.6 -3,-0.5 3,-2.2 -0.647 55.5-160.3 -81.2 109.8 2.7 -0.2 32.4 94 102 A P T 34 S+ 0 0 70 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.606 92.8 58.9 -62.3 -13.1 5.5 1.6 34.2 95 103 A W T 34 S+ 0 0 64 1,-0.1 171,-0.4 127,-0.1 127,-0.2 0.550 113.3 37.2 -93.3 -8.3 7.7 -1.5 33.7 96 104 A S T <4 S+ 0 0 34 -3,-2.2 2,-0.5 1,-0.2 -1,-0.1 0.751 116.5 51.1-106.6 -40.7 7.3 -1.2 29.9 97 105 A L < - 0 0 30 -4,-2.6 -1,-0.2 1,-0.1 71,-0.1 -0.897 61.9-154.9-108.2 122.7 7.3 2.6 29.5 98 106 A R S S+ 0 0 2 -2,-0.5 -1,-0.1 1,-0.3 70,-0.1 0.869 102.1 21.7 -57.1 -35.1 10.1 4.8 31.0 99 107 A Y S S- 0 0 7 65,-0.1 -1,-0.3 -3,-0.1 69,-0.1 -0.808 93.6-141.3-135.6 89.4 7.5 7.6 30.9 100 108 A P - 0 0 37 0, 0.0 29,-0.3 0, 0.0 30,-0.3 -0.146 13.0-165.3 -55.2 146.1 3.9 6.2 30.8 101 109 A L S S+ 0 0 3 -10,-1.5 26,-1.9 28,-0.1 2,-0.4 0.607 73.9 60.6-104.1 -20.2 1.4 8.0 28.6 102 110 A V E S-D 126 0B 3 -11,-2.4 2,-0.8 24,-0.2 24,-0.2 -0.905 71.9-145.3-113.4 138.0 -1.7 6.4 30.1 103 111 A D E -D 125 0B 49 22,-4.5 22,-1.3 -2,-0.4 2,-0.2 -0.886 28.0-161.5-104.4 100.5 -2.7 6.6 33.8 104 112 A G E -D 124 0B 30 -2,-0.8 2,-0.4 -12,-0.3 20,-0.2 -0.565 16.5-168.6 -89.6 150.2 -4.2 3.3 34.7 105 113 A Q E +D 123 0B 96 18,-2.6 18,-2.4 -2,-0.2 2,-0.3 -0.992 59.4 11.8-136.6 122.5 -6.4 2.3 37.5 106 114 A G S S- 0 0 60 -2,-0.4 2,-1.2 16,-0.2 16,-0.1 -0.740 113.4 -9.7 111.7-158.5 -7.1 -1.4 38.3 107 115 A N + 0 0 78 -2,-0.3 10,-2.4 1,-0.2 3,-0.1 -0.630 55.9 159.2 -85.2 97.4 -5.5 -4.6 37.0 108 116 A F - 0 0 17 -2,-1.2 -1,-0.2 1,-0.4 2,-0.1 0.040 58.4-106.8-102.1 25.5 -3.2 -3.6 34.1 109 117 A G - 0 0 17 6,-0.3 -1,-0.4 2,-0.0 4,-0.1 -0.471 37.1 -97.7 87.0-158.6 -1.2 -6.9 34.5 110 118 A S - 0 0 31 4,-0.8 -17,-0.0 2,-0.3 -3,-0.0 -0.956 34.1 -89.7-155.6 170.7 2.3 -7.3 35.9 111 119 A P S S+ 0 0 41 0, 0.0 158,-1.2 0, 0.0 159,-0.1 0.615 114.7 49.1 -62.3 -10.5 6.0 -7.7 34.9 112 120 A G S S- 0 0 12 156,-0.2 -2,-0.3 157,-0.2 156,-0.0 0.108 118.0 -63.7-104.6-143.3 5.2 -11.4 34.9 113 121 A N S S+ 0 0 94 -4,-0.1 155,-0.0 155,-0.1 -4,-0.0 0.538 83.2 123.6 -91.5 -8.4 2.4 -13.6 33.3 114 122 A D - 0 0 89 1,-0.1 -4,-0.8 -5,-0.0 -2,-0.1 -0.354 58.4-136.1 -56.1 118.3 -0.6 -12.2 35.2 115 123 A P - 0 0 98 0, 0.0 -6,-0.3 0, 0.0 -1,-0.1 -0.451 17.2-105.9 -81.0 152.4 -3.0 -10.9 32.6 116 124 A P - 0 0 53 0, 0.0 -8,-0.2 0, 0.0 3,-0.1 -0.282 37.1-102.9 -71.0 158.9 -4.9 -7.6 32.7 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409 420 A G H X S+ 0 0 16 -4,-3.3 4,-3.4 -5,-0.2 -2,-0.2 0.885 110.1 50.3 -58.2 -42.7 -27.9 51.8 10.4 410 421 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.4 0.866 105.3 55.8 -65.6 -39.8 -24.9 50.8 12.5 411 422 A I H X>S+ 0 0 46 -4,-1.7 4,-1.7 -5,-0.2 5,-1.2 0.934 117.1 36.7 -58.7 -46.2 -22.7 50.2 9.5 412 423 A E H <5S+ 0 0 149 -4,-1.9 -2,-0.2 2,-0.2 3,-0.2 0.983 117.3 50.8 -68.4 -58.3 -23.4 53.7 8.4 413 424 A L H <5S+ 0 0 68 -4,-3.4 -2,-0.2 1,-0.2 -3,-0.2 0.827 126.8 24.0 -47.7 -43.5 -23.5 55.3 11.8 414 425 A L H <5S- 0 0 19 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.572 100.2-121.8-104.1 -12.8 -20.1 53.8 12.9 415 426 A D T <5 + 0 0 125 -4,-1.7 2,-0.3 -5,-0.4 -3,-0.2 0.999 65.3 130.9 66.0 68.4 -18.3 53.1 9.6 416 427 A I < - 0 0 13 -5,-1.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.956 55.3-103.9-147.0 161.2 -17.9 49.4 10.1 417 428 A D > - 0 0 67 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.194 40.9 -95.0 -83.4 177.7 -18.5 46.2 8.1 418 429 A E H > S+ 0 0 142 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.848 121.9 52.4 -62.7 -37.3 -21.3 43.6 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150.4 -25.4 41.3 25.7 429 440 A L G > S+ 0 0 1 470,-2.6 3,-2.8 467,-0.3 4,-0.3 0.888 111.8 65.2 -48.1 -46.8 -26.7 43.9 28.2 430 441 A R G > S+ 0 0 68 467,-2.4 3,-0.9 1,-0.3 -1,-0.3 0.674 89.8 67.6 -53.4 -18.0 -24.4 42.7 30.9 431 442 A R G < S+ 0 0 93 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.466 86.5 69.6 -83.8 1.1 -21.5 43.9 28.8 432 443 A L G < S+ 0 0 2 -3,-2.8 -1,-0.2 -4,-0.2 -2,-0.2 0.523 71.1 115.6 -94.1 -7.5 -22.6 47.5 29.3 433 444 A A S X> S- 0 0 0 -3,-0.9 4,-2.8 -4,-0.3 3,-0.6 -0.310 81.0-108.1 -63.0 145.1 -21.6 47.5 33.0 434 445 A A H 3> S+ 0 0 16 438,-2.6 4,-1.8 435,-0.4 439,-0.2 0.858 118.4 39.6 -40.3 -58.5 -18.8 49.9 33.8 435 446 A L H 3> S+ 0 0 86 438,-1.6 4,-1.2 437,-0.2 -1,-0.3 0.782 114.7 55.8 -69.0 -24.9 -16.1 47.4 34.4 436 447 A E H <> S+ 0 0 30 -3,-0.6 4,-1.3 2,-0.2 -2,-0.2 0.933 106.4 49.5 -70.9 -46.3 -17.3 45.3 31.5 437 448 A R H X S+ 0 0 86 -4,-2.8 4,-1.5 1,-0.2 3,-0.4 0.898 110.3 50.3 -59.1 -43.6 -17.0 48.3 29.1 438 449 A Q H X S+ 0 0 86 -4,-1.8 4,-3.2 -5,-0.3 -1,-0.2 0.827 102.4 62.9 -64.8 -32.2 -13.5 48.9 30.3 439 450 A R H X S+ 0 0 118 -4,-1.2 4,-2.4 1,-0.2 -1,-0.2 0.866 101.2 51.2 -61.6 -36.1 -12.7 45.3 29.8 440 451 A I H X S+ 0 0 9 -4,-1.3 4,-2.3 -3,-0.4 -1,-0.2 0.939 112.2 46.0 -65.8 -46.4 -13.4 45.7 26.0 441 452 A I H X S+ 0 0 59 -4,-1.5 4,-1.6 1,-0.2 -2,-0.2 0.970 114.5 47.1 -58.1 -56.2 -11.0 48.7 25.9 442 453 A D H X S+ 0 0 66 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.872 109.8 54.7 -54.2 -41.8 -8.3 46.9 27.9 443 454 A D H X S+ 0 0 31 -4,-2.4 4,-3.3 -5,-0.2 5,-0.2 0.942 103.0 55.1 -58.7 -50.1 -8.7 43.8 25.7 444 455 A L H X S+ 0 0 22 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.887 109.3 47.8 -51.1 -43.8 -8.1 45.8 22.5 445 456 A A H X S+ 0 0 66 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.922 112.8 48.6 -64.6 -43.4 -4.8 47.0 23.9 446 457 A K H X S+ 0 0 114 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.910 111.4 49.8 -62.3 -44.6 -3.8 43.5 25.0 447 458 A I H X S+ 0 0 2 -4,-3.3 4,-2.9 2,-0.2 -2,-0.2 0.937 110.2 48.9 -61.6 -47.8 -4.7 42.1 21.6 448 459 A E H X S+ 0 0 84 -4,-2.3 4,-2.1 1,-0.2 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