==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 23-MAY-13 4KW5 . COMPND 2 MOLECULE: OXIDOREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.M.BATT,G.S.BESRA,K.FUTTERER . 841 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33242.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 583 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 162 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 69 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 175 20.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.4 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 6 0 4 7 2 0 1 2 0 4 2 0 0 0 0 0 0 0 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 . 2 6 3 4 6 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 2 0 0 2 0 1 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 7 A T 0 0 128 0, 0.0 21,-0.6 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -89.8 -15.3 0.9 46.4 2 8 A T - 0 0 65 19,-0.1 2,-0.4 17,-0.0 19,-0.2 -0.426 360.0-151.9 -94.4 163.8 -12.4 -0.7 48.4 3 9 A T - 0 0 92 17,-0.4 17,-2.7 -2,-0.1 2,-0.3 -0.955 21.1-126.5-138.0 115.0 -12.1 -4.0 50.2 4 10 A A E +A 19 0A 69 -2,-0.4 2,-0.3 15,-0.3 15,-0.3 -0.451 41.8 171.1 -63.3 119.6 -9.7 -4.5 53.2 5 11 A T E -A 18 0A 54 13,-3.0 13,-2.2 -2,-0.3 2,-0.7 -0.957 39.0-119.4-134.1 147.8 -7.6 -7.5 52.4 6 12 A R E -A 17 0A 69 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.815 41.1-168.3 -86.7 115.2 -4.5 -9.2 53.9 7 13 A L E +A 16 0A 16 9,-2.9 9,-2.1 -2,-0.7 2,-0.2 -0.818 16.3 166.0-109.5 143.9 -1.8 -9.1 51.2 8 14 A T - 0 0 39 -2,-0.3 2,-0.1 7,-0.2 6,-0.1 -0.739 35.4-106.0-131.0-174.1 1.5 -10.9 50.9 9 15 A G > - 0 0 9 4,-0.7 3,-1.2 45,-0.3 45,-0.3 -0.240 53.3 -80.7 -94.8-163.3 4.0 -11.4 48.0 10 16 A W T 3 S+ 0 0 130 43,-1.8 44,-0.2 1,-0.3 42,-0.1 0.760 129.4 67.9 -71.3 -24.3 4.4 -14.8 46.3 11 17 A G T 3 S- 0 0 19 43,-0.4 -1,-0.3 42,-0.2 288,-0.3 0.586 104.0-134.5 -69.7 -8.7 6.7 -15.8 49.2 12 18 A R < + 0 0 75 -3,-1.2 2,-0.3 1,-0.2 -2,-0.1 0.934 64.7 115.1 51.2 52.9 3.5 -15.7 51.2 13 19 A T + 0 0 71 41,-0.3 -4,-0.7 1,-0.2 -1,-0.2 -0.946 47.5 34.1-146.5 164.3 5.3 -13.9 54.0 14 20 A A S S- 0 0 42 -2,-0.3 -1,-0.2 1,-0.1 2,-0.1 0.931 77.1-156.9 55.1 56.0 5.3 -10.5 55.8 15 21 A P + 0 0 95 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.355 17.9 176.9 -73.6 138.1 1.6 -10.0 55.6 16 22 A S E -A 7 0A 21 -9,-2.1 -9,-2.9 -2,-0.1 2,-0.5 -0.946 25.2-123.0-131.7 158.1 -0.0 -6.5 55.8 17 23 A V E +A 6 0A 84 -2,-0.3 45,-3.6 -11,-0.2 2,-0.3 -0.881 36.9 158.7-107.1 128.4 -3.6 -5.3 55.4 18 24 A A E -A 5 0A 2 -13,-2.2 -13,-3.0 -2,-0.5 2,-0.8 -0.876 47.8 -95.3-136.1 167.4 -4.7 -2.7 52.9 19 25 A N E -Ab 4 64A 70 44,-2.9 46,-3.1 -2,-0.3 2,-1.0 -0.810 40.0-153.2 -83.1 112.7 -7.8 -1.4 51.0 20 26 A V E - b 0 65A 17 -17,-2.7 -17,-0.4 -2,-0.8 2,-0.3 -0.767 6.6-163.3 -96.2 98.9 -7.8 -3.3 47.7 21 27 A L E - b 0 66A 13 44,-1.1 46,-2.8 -2,-1.0 2,-0.3 -0.629 9.1-178.1 -74.1 133.2 -9.5 -1.3 45.0 22 28 A R E + b 0 67A 151 -21,-0.6 46,-0.1 -2,-0.3 44,-0.1 -0.745 18.1 142.7-139.7 91.5 -10.5 -3.4 42.0 23 29 A T - 0 0 23 44,-0.5 48,-0.2 -2,-0.3 6,-0.0 -0.957 43.6-154.2-130.8 144.9 -12.1 -1.7 39.1 24 30 A P S S+ 0 0 95 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 0.503 78.7 95.3 -86.6 -9.5 -11.9 -2.0 35.3 25 31 A D >> - 0 0 72 1,-0.2 4,-1.2 2,-0.0 3,-0.8 -0.753 61.9-163.0 -88.3 107.2 -13.0 1.6 35.1 26 32 A A H 3> S+ 0 0 33 -2,-0.9 4,-2.1 1,-0.2 -1,-0.2 0.712 87.3 65.0 -61.4 -23.1 -9.9 3.7 34.7 27 33 A E H 3> S+ 0 0 126 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.915 100.2 50.9 -64.3 -42.8 -11.9 6.8 35.7 28 34 A M H <> S+ 0 0 108 -3,-0.8 4,-2.0 1,-0.2 -2,-0.2 0.875 108.0 53.1 -62.1 -39.5 -12.5 5.3 39.2 29 35 A I H X S+ 0 0 0 -4,-1.2 4,-1.7 1,-0.2 -1,-0.2 0.936 107.0 51.0 -61.8 -47.9 -8.8 4.7 39.5 30 36 A V H X S+ 0 0 31 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.855 113.5 45.4 -55.8 -39.2 -7.9 8.3 38.7 31 37 A K H X S+ 0 0 90 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.767 105.6 59.3 -80.1 -28.3 -10.4 9.5 41.4 32 38 A A H X S+ 0 0 22 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.858 109.8 45.6 -65.7 -34.5 -9.2 7.0 43.9 33 39 A V H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.900 110.2 51.0 -73.8 -44.9 -5.8 8.6 43.6 34 40 A A H X S+ 0 0 41 -4,-1.8 4,-0.6 1,-0.2 -2,-0.2 0.872 109.1 54.4 -59.9 -35.5 -7.1 12.2 43.7 35 41 A R H >X S+ 0 0 84 -4,-2.1 4,-1.5 1,-0.2 3,-0.5 0.900 111.2 43.2 -62.5 -45.1 -8.9 11.0 46.9 36 42 A V H 3< S+ 0 0 17 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.866 110.9 56.4 -67.8 -36.6 -5.6 9.8 48.5 37 43 A A H 3< S+ 0 0 28 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.597 111.0 43.8 -73.0 -12.0 -3.8 13.0 47.2 38 44 A E H << S+ 0 0 142 -4,-0.6 2,-1.7 -3,-0.5 -1,-0.2 0.742 95.3 73.8-102.2 -31.8 -6.3 15.2 49.1 39 45 A S S < S- 0 0 79 -4,-1.5 2,-1.9 1,-0.2 3,-0.2 -0.148 123.5 -91.8 -78.7 44.4 -6.5 13.3 52.4 40 46 A G - 0 0 60 -2,-1.7 -1,-0.2 1,-0.2 -4,-0.1 -0.280 62.6 -86.9 77.9 -51.2 -3.1 14.7 53.3 41 47 A G > + 0 0 4 -2,-1.9 3,-2.6 -6,-0.1 -1,-0.2 -0.225 62.7 177.8 140.2 -44.8 -1.4 11.6 51.8 42 48 A G T 3 S- 0 0 76 1,-0.3 21,-0.1 -3,-0.2 -2,-0.1 -0.208 73.0 -20.1 52.4-128.0 -1.5 9.2 54.8 43 49 A R T 3 S- 0 0 124 19,-0.3 -1,-0.3 1,-0.2 21,-0.2 0.219 96.9-154.1 -96.7 11.9 -0.1 5.8 53.9 44 50 A G < - 0 0 4 -3,-2.6 20,-2.4 -8,-0.2 2,-0.3 0.040 16.7 -65.3 58.7-152.6 -0.7 6.5 50.2 45 51 A A E -cd 64 417A 0 371,-1.7 373,-1.6 18,-0.2 2,-0.4 -0.987 31.1-168.2-142.7 145.3 -1.2 4.1 47.4 46 52 A I E -c 65 0A 1 18,-2.3 20,-2.7 -2,-0.3 2,-0.3 -0.993 22.8-125.7-131.0 144.7 0.5 1.3 45.5 47 53 A A E -c 66 0A 25 -2,-0.4 2,-0.4 126,-0.2 20,-0.2 -0.628 24.9-161.8 -77.3 145.4 -0.4 -0.5 42.2 48 54 A R E +c 67 0A 39 18,-2.8 20,-2.5 -2,-0.3 21,-0.4 -0.997 11.0 178.1-129.1 139.0 -0.5 -4.3 42.3 49 55 A G - 0 0 16 -2,-0.4 20,-0.3 18,-0.2 -1,-0.1 0.402 69.0 -32.7-102.8-121.1 -0.4 -6.7 39.4 50 56 A L S S- 0 0 44 18,-0.1 17,-0.0 17,-0.1 64,-0.0 0.381 77.7-124.5 -88.2 5.9 -0.5 -10.5 39.5 51 57 A G + 0 0 9 1,-0.1 64,-0.1 7,-0.0 -43,-0.1 0.773 67.7 136.1 60.2 31.1 1.4 -10.4 42.8 52 58 A R + 0 0 72 62,-0.1 2,-0.2 -43,-0.1 -1,-0.1 0.579 37.3 104.2 -83.9 -14.3 4.2 -12.7 41.6 53 59 A S - 0 0 22 1,-0.2 -43,-1.8 -43,-0.1 -42,-0.2 -0.552 64.5-150.7 -66.8 133.9 6.8 -10.5 43.1 54 60 A Y S S+ 0 0 68 330,-2.6 -43,-0.4 -45,-0.3 -45,-0.3 0.805 72.9 76.1 -73.7 -33.3 8.1 -12.2 46.3 55 61 A G S S- 0 0 1 329,-0.7 3,-0.2 328,-0.3 332,-0.2 0.312 96.0-100.9 -65.4-164.9 9.0 -9.0 48.0 56 62 A D S > S+ 0 0 10 330,-0.6 365,-1.4 327,-0.2 3,-0.7 -0.026 86.6 107.5-115.3 25.8 6.7 -6.4 49.7 57 63 A N T 3 S+ 0 0 11 326,-0.2 -1,-0.1 1,-0.2 365,-0.1 0.729 76.9 52.6 -75.4 -24.2 6.6 -3.9 46.8 58 64 A A T 3 S+ 0 0 17 -3,-0.2 2,-0.3 -5,-0.1 -1,-0.2 0.062 101.6 72.6-100.6 23.1 3.0 -4.7 45.8 59 65 A Q < - 0 0 2 -3,-0.7 361,-2.4 -52,-0.1 362,-0.4 -0.993 53.8-170.2-137.7 146.5 1.5 -4.2 49.3 60 66 A N > - 0 0 0 -2,-0.3 3,-2.2 359,-0.3 -41,-0.2 -0.727 22.8-139.4-139.9 84.4 0.9 -1.1 51.3 61 67 A G T 3 S+ 0 0 8 -2,-0.3 -43,-0.2 1,-0.3 3,-0.1 -0.140 86.9 2.4 -47.9 128.7 -0.0 -1.8 54.9 62 68 A G T 3 S+ 0 0 47 -45,-3.6 -19,-0.3 1,-0.2 -1,-0.3 0.654 123.2 81.9 66.8 17.6 -2.8 0.5 56.2 63 69 A G S < S- 0 0 7 -3,-2.2 -44,-2.9 -46,-0.3 2,-0.5 -0.394 87.8 -63.8-129.4-156.1 -3.0 2.1 52.8 64 70 A L E -bc 19 45A 14 -20,-2.4 -18,-2.3 -46,-0.2 2,-0.5 -0.881 34.9-171.3-103.7 131.7 -4.5 1.7 49.4 65 71 A V E -bc 20 46A 0 -46,-3.1 -44,-1.1 -2,-0.5 2,-0.7 -0.959 11.6-154.4-120.0 112.8 -3.6 -1.1 47.0 66 72 A I E -bc 21 47A 0 -20,-2.7 -18,-2.8 -2,-0.5 2,-0.4 -0.762 7.0-145.6 -91.3 111.8 -5.0 -0.8 43.5 67 73 A D E -bc 22 48A 22 -46,-2.8 -44,-0.5 -2,-0.7 -18,-0.2 -0.640 14.6-174.3 -73.9 125.4 -5.4 -4.1 41.7 68 74 A M > + 0 0 8 -20,-2.5 3,-1.7 -2,-0.4 21,-0.2 0.520 58.8 95.8 -99.7 -11.4 -4.7 -3.5 38.0 69 75 A T T 3 S+ 0 0 22 -21,-0.4 -1,-0.2 -20,-0.3 22,-0.1 0.803 75.5 64.1 -54.7 -32.9 -5.6 -6.9 36.6 70 76 A P T 3 S+ 0 0 20 0, 0.0 2,-1.8 0, 0.0 -1,-0.3 0.837 89.5 72.5 -58.2 -30.6 -9.1 -5.7 35.6 71 77 A L < + 0 0 9 -3,-1.7 18,-1.5 -48,-0.2 19,-0.4 -0.514 60.8 134.4 -82.8 71.5 -7.5 -3.3 33.1 72 78 A N + 0 0 74 -2,-1.8 2,-0.6 17,-0.3 -1,-0.2 -0.108 19.5 143.1-119.3 36.0 -6.5 -6.0 30.7 73 79 A T - 0 0 62 17,-0.1 14,-2.3 13,-0.0 2,-0.7 -0.677 39.8-151.5 -80.1 118.2 -7.5 -4.5 27.3 74 80 A I E -E 86 0B 6 -2,-0.6 12,-0.2 456,-0.3 434,-0.2 -0.830 16.1-174.4 -78.2 114.5 -5.2 -5.2 24.3 75 81 A H E - 0 0 15 10,-2.2 433,-2.6 -2,-0.7 434,-0.7 0.887 55.7 -18.4 -82.0 -42.5 -5.9 -2.2 22.2 76 82 A S E -EF 85 507B 27 9,-1.3 9,-2.3 431,-0.2 2,-0.3 -0.984 45.2-161.5-161.4 154.8 -3.9 -3.0 19.0 77 83 A I E -EF 84 506B 0 429,-1.6 429,-1.6 -2,-0.3 2,-0.4 -0.972 12.6-168.2-139.3 139.5 -1.2 -5.1 17.6 78 84 A D E > - F 0 505B 42 5,-1.5 4,-0.9 -2,-0.3 5,-0.4 -0.978 14.7-163.4-134.9 119.7 0.6 -4.3 14.4 79 85 A A T 4 S+ 0 0 23 425,-2.8 426,-0.1 -2,-0.4 425,-0.1 0.620 91.0 53.7 -76.4 -12.6 2.9 -6.7 12.5 80 86 A D T 4 S+ 0 0 88 424,-0.6 -1,-0.2 1,-0.1 425,-0.1 0.904 120.0 28.3 -91.0 -45.7 4.4 -3.9 10.4 81 87 A T T 4 S- 0 0 73 2,-0.1 -2,-0.2 103,-0.0 -1,-0.1 0.459 99.1-135.0 -87.5 -7.6 5.5 -1.6 13.2 82 88 A K < + 0 0 69 -4,-0.9 103,-3.1 1,-0.2 2,-0.4 0.643 57.3 142.2 61.0 16.6 5.9 -4.5 15.6 83 89 A L E - G 0 184B 56 -5,-0.4 -5,-1.5 101,-0.2 2,-0.4 -0.729 36.5-166.6 -95.0 134.2 4.1 -2.4 18.2 84 90 A V E -EG 77 183B 0 99,-2.6 99,-2.3 -2,-0.4 2,-0.6 -0.957 6.0-159.2-113.3 135.4 1.5 -3.6 20.7 85 91 A D E +EG 76 182B 25 -9,-2.3 -10,-2.2 -2,-0.4 -9,-1.3 -0.936 28.5 159.1-114.9 107.5 -0.6 -1.1 22.6 86 92 A I E -EG 74 181B 0 95,-2.0 95,-2.5 -2,-0.6 -12,-0.2 -0.904 43.7-104.4-134.0 156.6 -2.0 -2.6 25.8 87 93 A D E > - G 0 180B 19 -14,-2.3 3,-1.8 -2,-0.3 93,-0.3 -0.466 40.7-113.3 -71.1 150.2 -3.4 -1.7 29.2 88 94 A A T 3 S+ 0 0 2 91,-2.5 30,-2.1 1,-0.3 29,-0.8 0.754 111.5 66.0 -59.8 -26.8 -1.0 -2.3 32.1 89 95 A G T 3 S+ 0 0 2 -18,-1.5 -1,-0.3 90,-0.4 -17,-0.3 0.619 73.3 107.7 -72.5 -15.6 -3.2 -5.1 33.5 90 96 A V < - 0 0 0 -3,-1.8 27,-2.0 -19,-0.4 28,-0.2 -0.411 64.5-137.9 -68.6 137.6 -2.6 -7.4 30.6 91 97 A N B > -N 116 0C 28 25,-0.3 4,-2.4 -19,-0.1 25,-0.2 -0.515 17.0-114.3 -92.1 168.1 -0.4 -10.3 31.5 92 98 A L H > S+ 0 0 0 23,-1.9 4,-1.6 21,-0.8 22,-0.2 0.637 113.9 55.7 -82.1 -15.8 2.4 -11.8 29.4 93 99 A D H > S+ 0 0 20 20,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.949 111.2 45.9 -72.5 -53.2 0.7 -15.1 28.8 94 100 A Q H > S+ 0 0 45 1,-0.2 4,-2.2 19,-0.2 -2,-0.2 0.916 115.8 46.5 -46.1 -54.0 -2.3 -13.2 27.4 95 101 A L H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.873 110.0 53.0 -62.8 -40.5 -0.0 -11.0 25.3 96 102 A M H X S+ 0 0 4 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.924 110.8 46.6 -62.8 -43.5 2.0 -13.9 24.0 97 103 A K H < S+ 0 0 108 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.922 113.5 48.3 -66.3 -43.3 -1.0 -15.8 22.8 98 104 A A H < S+ 0 0 2 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.761 115.3 44.2 -66.1 -26.3 -2.5 -12.7 21.1 99 105 A A H ><>S+ 0 0 0 -4,-1.6 5,-1.9 -5,-0.2 3,-1.6 0.676 89.9 80.2-102.6 -19.2 0.7 -11.7 19.3 100 106 A L G ><5S+ 0 0 4 -4,-1.6 3,-2.5 1,-0.3 -1,-0.2 0.890 87.1 60.4 -52.2 -44.7 1.9 -15.0 18.0 101 107 A P G 3 5S+ 0 0 48 0, 0.0 402,-0.4 0, 0.0 -1,-0.3 0.672 103.3 53.0 -61.6 -13.9 -0.6 -14.9 15.0 102 108 A F G < 5S- 0 0 14 -3,-1.6 -2,-0.2 2,-0.2 3,-0.1 0.387 120.2-109.9 -95.7 4.3 1.2 -11.7 14.0 103 109 A G T < 5S+ 0 0 14 -3,-2.5 85,-2.4 1,-0.3 2,-0.4 0.849 75.8 137.8 65.5 34.6 4.6 -13.3 14.0 104 110 A L E < -O 187 0D 3 -5,-1.9 2,-0.4 83,-0.2 -1,-0.3 -0.944 38.1-160.1-113.8 136.2 5.5 -11.2 17.1 105 111 A W E -O 186 0D 3 81,-3.9 81,-3.3 -2,-0.4 -9,-0.1 -0.904 31.5-106.5-111.8 139.7 7.3 -12.6 20.1 106 112 A V - 0 0 2 -2,-0.4 3,-0.2 79,-0.2 79,-0.1 -0.561 33.4-138.9 -61.9 120.8 7.3 -11.0 23.6 107 113 A P S S+ 0 0 0 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.697 84.1 24.8 -68.0 -27.0 10.8 -9.5 23.7 108 114 A V - 0 0 0 18,-0.1 17,-0.1 20,-0.0 27,-0.0 -0.929 68.6-177.3-136.4 112.6 11.6 -10.4 27.4 109 115 A L - 0 0 0 -2,-0.4 19,-0.6 -3,-0.2 20,-0.3 -0.932 10.3-156.4-106.2 135.8 9.9 -13.4 29.1 110 116 A P - 0 0 18 0, 0.0 17,-0.1 0, 0.0 18,-0.1 -0.130 45.6 -76.6 -85.5-166.3 10.7 -14.2 32.8 111 117 A G S S+ 0 0 57 -2,-0.1 2,-0.3 2,-0.1 16,-0.1 0.784 118.2 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53.7 -79.6 -47.6 8.1 -2.6 33.7 122 128 A A H 3<5S+ 0 0 13 -4,-2.8 50,-2.6 1,-0.3 -2,-0.2 0.777 120.1 33.1 -63.8 -31.0 8.1 -1.7 37.4 123 129 A C T 3<5S- 0 0 13 -4,-1.9 223,-0.3 -5,-0.2 -1,-0.3 0.344 103.1-133.9-101.3 8.2 10.6 -4.4 38.3 124 130 A D T < 5 - 0 0 0 -3,-1.2 -3,-0.2 1,-0.1 222,-0.2 0.890 35.1-147.3 38.9 59.3 12.3 -4.1 34.9 125 131 A I < - 0 0 15 -5,-2.0 11,-2.8 -6,-0.2 2,-0.2 0.025 19.4-165.7 -63.6 158.0 12.3 -7.8 34.5 126 132 A H + 0 0 21 9,-0.2 2,-0.3 10,-0.1 9,-0.1 -0.751 8.8 174.0-128.7 174.4 14.9 -9.9 32.8 127 133 A G > - 0 0 7 7,-0.3 3,-1.9 -2,-0.2 4,-0.2 -0.840 52.6 -43.4-158.9-154.1 15.0 -13.5 31.5 128 134 A K T 3 S+ 0 0 10 -19,-0.6 93,-3.3 1,-0.3 3,-0.2 0.589 129.0 48.9 -61.5 -12.5 16.9 -16.2 29.7 129 135 A N T >> + 0 0 6 -20,-0.3 4,-2.7 91,-0.2 3,-1.4 0.136 69.5 118.8-119.6 24.7 17.7 -13.7 26.9 130 136 A H H <> S+ 0 0 2 -3,-1.9 4,-2.4 1,-0.3 -1,-0.1 0.860 71.7 58.5 -58.2 -40.8 19.1 -10.8 28.9 131 137 A H H 34 S+ 0 0 39 204,-0.3 -1,-0.3 1,-0.2 89,-0.1 0.670 119.8 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-5.9 -95.3 -22.1 8.4 2.7 23.4 142 148 A S E -H 182 0B 11 40,-1.5 40,-3.0 14,-0.2 -1,-0.3 -0.971 60.1-170.1-163.0 155.1 5.9 4.7 25.4 143 149 A M E -HI 181 155B 0 12,-2.2 12,-3.7 -2,-0.3 2,-0.6 -0.995 20.8-134.5-149.0 155.9 3.9 4.6 28.6 144 150 A D E -HI 180 154B 35 36,-3.2 35,-3.1 -2,-0.3 36,-0.9 -0.942 26.3-166.8-109.6 113.0 1.0 6.5 30.3 145 151 A L E -HI 178 153B 0 8,-2.8 8,-3.0 -2,-0.6 2,-0.7 -0.894 16.6-144.1-108.7 116.8 1.8 7.2 33.9 146 152 A L E -HI 177 152B 0 31,-3.3 31,-1.9 -2,-0.6 6,-0.2 -0.693 30.6-159.4 -72.0 111.6 -0.9 8.4 36.3 147 153 A T > - 0 0 0 4,-3.2 3,-1.6 -2,-0.7 29,-0.1 -0.383 30.5 -97.5 -94.0 174.9 1.0 10.8 38.5 148 154 A A T 3 S+ 0 0 8 263,-0.7 -111,-0.1 27,-0.3 264,-0.1 0.828 118.6 62.7 -60.7 -34.9 0.2 12.1 42.0 149 155 A D T 3 S- 0 0 119 262,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.294 119.9-105.8 -74.8 12.3 -1.3 15.3 40.7 150 156 A G S < S+ 0 0 26 -3,-1.6 2,-0.3 1,-0.3 -2,-0.1 0.435 80.5 130.8 78.7 -0.7 -4.0 13.3 39.0 151 157 A E - 0 0 41 -5,-0.0 -4,-3.2 1,-0.0 2,-0.7 -0.616 56.4-133.9 -87.7 145.2 -2.4 13.9 35.6 152 158 A I E -I 146 0B 85 -2,-0.3 2,-0.5 -6,-0.2 -6,-0.2 -0.883 24.0-157.8 -95.3 115.6 -1.7 11.2 33.0 153 159 A R E -I 145 0B 71 -8,-3.0 -8,-2.8 -2,-0.7 2,-0.8 -0.816 10.7-142.9 -99.0 129.1 1.8 11.6 31.6 154 160 A H E -I 144 0B 114 -2,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.809 28.6-166.2 -88.6 109.2 2.8 10.2 28.2 155 161 A L E -I 143 0B 0 -12,-3.7 -12,-2.2 -2,-0.8 6,-0.1 -0.771 13.6-177.2-103.5 142.4 6.4 9.0 28.7 156 162 A T - 0 0 42 4,-0.5 9,-0.3 -2,-0.3 10,-0.2 -0.947 36.9-118.7-129.1 154.6 9.0 8.0 26.1 157 163 A P S S+ 0 0 24 0, 0.0 2,-0.2 0, 0.0 9,-0.1 0.763 101.2 29.0 -60.2 -29.2 12.6 6.7 26.5 158 164 A T S S+ 0 0 108 2,-0.1 -2,-0.3 7,-0.0 7,-0.0 -0.565 100.0 45.5-119.9-171.6 14.0 9.7 24.7 159 165 A G S > S- 0 0 59 -2,-0.2 3,-1.1 2,-0.1 -3,-0.1 -0.122 108.0 -25.2 62.9-174.3 12.8 13.3 24.3 160 166 A E T 3 S+ 0 0 179 1,-0.2 -4,-0.5 2,-0.1 -2,-0.1 -0.136 129.5 35.5 -65.1 165.9 11.7 15.2 27.4 161 167 A D T 3> S+ 0 0 62 -6,-0.1 4,-1.8 1,-0.1 -1,-0.2 0.486 76.9 124.6 64.3 4.5 10.3 13.3 30.4 162 168 A A H <> + 0 0 22 -3,-1.1 4,-2.9 1,-0.2 5,-0.2 0.850 68.1 60.1 -54.7 -37.8 12.9 10.5 29.6 163 169 A E H > S+ 0 0 98 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.932 107.4 41.9 -59.5 -49.4 14.1 11.0 33.2 164 170 A L H > S+ 0 0 6 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.790 112.7 56.9 -70.3 -27.6 10.7 10.1 34.7 165 171 A F H X S+ 0 0 0 -4,-1.8 4,-2.1 -9,-0.3 -2,-0.2 0.947 111.0 41.4 -63.8 -49.6 10.4 7.3 32.1 166 172 A W H < S+ 0 0 21 -4,-2.9 178,-0.3 1,-0.2 -2,-0.2 0.594 112.5 54.8 -80.9 -10.1 13.7 5.7 33.3 167 173 A A H < S+ 0 0 1 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.743 107.7 50.8 -84.7 -30.3 12.8 6.3 36.9 168 174 A T H >< S+ 0 0 3 -4,-1.4 3,-2.4 -5,-0.2 2,-0.4 0.902 92.2 84.6 -75.0 -40.9 9.5 4.5 36.4 169 175 A V T 3< S+ 0 0 0 -4,-2.1 175,-0.3 1,-0.3 -47,-0.2 -0.488 115.1 1.6 -57.5 113.9 11.3 1.5 34.8 170 176 A G T 3 S+ 0 0 2 -49,-2.3 -1,-0.3 -2,-0.4 -48,-0.2 0.574 98.8 124.9 80.4 9.0 12.4 -0.5 37.8 171 177 A G S X S- 0 0 0 -3,-2.4 3,-2.5 -50,-0.2 -48,-0.2 0.312 70.9-129.8 -87.0 6.6 10.7 2.0 40.1 172 178 A N T 3 - 0 0 9 -50,-2.6 250,-0.1 1,-0.3 -49,-0.1 0.809 67.4 -59.9 49.3 38.1 8.5 -0.6 41.8 173 179 A G T > S+ 0 0 13 -5,-0.4 3,-0.8 -55,-0.2 -1,-0.3 0.454 106.9 123.0 75.4 5.4 5.4 1.5 41.2 174 180 A L T < + 0 0 0 -3,-2.5 243,-0.2 1,-0.2 -2,-0.1 0.269 65.5 57.3 -90.8 12.1 6.7 4.5 43.2 175 181 A T T 3 S- 0 0 1 1,-0.5 2,-0.3 -7,-0.1 -27,-0.3 0.453 121.9 -89.7-106.5 -11.1 6.4 7.1 40.4 176 182 A G < - 0 0 1 -3,-0.8 2,-0.6 -29,-0.1 -1,-0.5 -0.897 63.5 -30.6 133.6-161.2 2.7 6.4 40.1 177 183 A I E - H 0 146B 1 -31,-1.9 -31,-3.3 -2,-0.3 2,-0.5 -0.815 43.2-143.9-104.8 116.3 0.4 4.1 38.2 178 184 A I E + H 0 145B 13 -2,-0.6 -33,-0.2 -33,-0.2 3,-0.1 -0.649 23.7 174.4 -72.9 123.9 1.3 2.8 34.7 179 185 A M E - 0 0 14 -35,-3.1 -91,-2.5 -2,-0.5 -90,-0.4 0.778 61.7 -3.4-101.1 -33.6 -2.1 2.7 32.9 180 186 A R E -GH 87 144B 68 -36,-0.9 -36,-3.2 -93,-0.3 -1,-0.4 -0.982 62.7-172.5-166.4 140.1 -1.1 1.8 29.4 181 187 A A E -GH 86 143B 0 -95,-2.5 -95,-2.0 -2,-0.3 2,-0.5 -0.947 21.3-131.0-141.7 161.6 2.1 1.2 27.5 182 188 A T E -GH 85 142B 26 -40,-3.0 -41,-2.9 -2,-0.3 -40,-1.5 -0.980 26.0-167.9-116.7 122.9 3.4 0.6 24.0 183 189 A I E -GH 84 140B 0 -99,-2.3 -99,-2.6 -2,-0.5 2,-0.7 -0.912 17.6-139.4-110.7 135.2 5.9 -2.3 23.6 184 190 A E E -G 83 0B 59 -45,-2.7 -101,-0.2 -2,-0.4 -102,-0.1 -0.858 30.5-151.0 -90.6 118.3 8.0 -3.1 20.5 185 191 A M - 0 0 5 -103,-3.1 -79,-0.2 -2,-0.7 -81,-0.0 -0.187 14.6-105.6 -86.6 172.8 8.0 -6.8 20.0 186 192 A T E -O 105 0D 46 -81,-3.3 -81,-3.9 -2,-0.0 2,-0.2 -0.853 33.7-124.6 -99.1 129.5 10.4 -9.2 18.5 187 193 A P E +O 104 0D 81 0, 0.0 2,-0.3 0, 0.0 -83,-0.2 -0.519 36.9 171.7 -71.4 139.6 9.6 -10.6 15.0 188 194 A T - 0 0 20 -85,-2.4 58,-0.1 -2,-0.2 3,-0.1 -0.992 35.5-156.1-145.5 149.4 9.5 -14.4 14.8 189 195 A S S S+ 0 0 52 56,-0.4 2,-0.3 -2,-0.3 57,-0.1 0.527 83.6 25.7 -98.3 -9.7 8.5 -16.9 12.1 190 196 A T - 0 0 0 55,-0.3 69,-0.3 2,-0.1 -1,-0.1 -0.930 64.7-130.0-144.4 171.8 7.8 -19.6 14.7 191 197 A A S S+ 0 0 1 67,-2.4 99,-0.8 -2,-0.3 2,-0.3 -0.050 81.7 96.1-106.1 26.2 6.9 -20.4 18.3 192 198 A Y E -P 289 0E 35 53,-0.3 53,-3.3 97,-0.2 2,-0.4 -0.821 60.6-141.6-126.0 160.1 9.8 -22.8 18.6 193 199 A F E -PQ 288 244E 0 95,-4.4 95,-3.0 -2,-0.3 2,-0.7 -0.903 10.0-142.0-119.1 143.4 13.3 -22.9 19.8 194 200 A I E -PQ 287 243E 23 49,-3.2 49,-1.6 -2,-0.4 2,-0.4 -0.937 35.8-166.2-102.0 116.0 16.4 -24.5 18.5 195 201 A A E -PQ 286 242E 0 91,-3.3 91,-2.4 -2,-0.7 2,-0.4 -0.855 22.0-165.6-118.1 130.0 18.2 -25.6 21.6 196 202 A D E - Q 0 241E 21 45,-3.5 45,-2.6 -2,-0.4 2,-0.4 -0.883 16.3-157.5-103.1 145.2 21.7 -26.9 22.4 197 203 A G E +PQ 283 240E 0 86,-2.3 86,-1.6 -2,-0.4 2,-0.3 -0.984 11.7 179.0-128.9 134.1 22.3 -28.5 25.8 198 204 A D E - Q 0 239E 25 41,-2.3 41,-2.6 -2,-0.4 2,-0.4 -0.928 14.0-151.4-131.6 157.3 25.6 -28.9 27.7 199 205 A V E - Q 0 238E 35 -2,-0.3 2,-0.2 39,-0.2 39,-0.2 -0.996 9.7-162.9-132.0 128.6 26.6 -30.4 31.0 200 206 A T - 0 0 10 37,-2.6 3,-0.1 -2,-0.4 36,-0.1 -0.714 13.9-151.6-107.6 165.3 29.6 -29.2 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435 B D H <> S+ 0 0 108 -3,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.927 108.7 47.6 -70.5 -44.3 -25.4 -5.3 -17.7 821 436 B E H > S+ 0 0 80 -3,-0.3 4,-1.4 -4,-0.2 -2,-0.2 0.912 113.4 50.0 -59.2 -44.5 -24.6 -2.5 -15.3 822 437 B W H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 3,-0.4 0.935 108.0 52.0 -58.2 -51.4 -22.0 -4.7 -13.7 823 438 B I H X S+ 0 0 12 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.863 104.0 57.0 -55.7 -40.0 -20.4 -5.7 -17.0 824 439 B S H X S+ 0 0 63 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.884 108.9 46.5 -63.3 -38.6 -20.0 -2.0 -18.1 825 440 B V H X S+ 0 0 6 -4,-1.4 4,-1.5 -3,-0.4 -1,-0.2 0.893 111.7 52.4 -65.7 -42.0 -18.0 -1.4 -14.9 826 441 B R H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.893 110.4 46.2 -62.4 -41.3 -16.0 -4.6 -15.6 827 442 B R H < S+ 0 0 117 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.768 107.7 58.7 -74.0 -25.0 -15.1 -3.5 -19.2 828 443 B K H < S+ 0 0 141 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.841 116.6 33.0 -69.2 -33.6 -14.3 -0.0 -17.9 829 444 B V H < S+ 0 0 11 -4,-1.5 -252,-0.7 1,-0.2 -251,-0.3 0.609 132.1 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