==== 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 TRANSFERASE 20-MAR-06 2GET . COMPND 2 MOLECULE: PANTOTHENATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.DAS,P.KUMAR,V.BHOR,A.SUROLIA,M.VIJAYAN . 308 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15831.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.3 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 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 31.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 4.2 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 1 2 1 1 0 0 0 0 0 2 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 . 1 0 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 5 A S 0 0 169 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 15.1 -2.3 47.2 51.6 2 6 A E - 0 0 181 2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.864 360.0-147.0-120.2 99.8 -0.7 43.8 51.8 3 7 A P - 0 0 120 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.199 15.8-164.3 -60.3 148.0 3.1 43.7 52.5 4 8 A S - 0 0 48 2,-0.1 303,-0.1 1,-0.1 -2,-0.0 -0.988 32.2-141.7-141.5 147.7 5.3 41.0 51.0 5 9 A P S S+ 0 0 61 0, 0.0 302,-2.2 0, 0.0 303,-1.6 0.685 91.6 67.1 -74.8 -20.6 8.8 39.6 51.6 6 10 A Y E -A 306 0A 61 300,-0.2 2,-0.4 301,-0.2 300,-0.2 -0.687 64.5-157.2-106.0 158.4 8.9 39.3 47.8 7 11 A V E -A 305 0A 41 298,-2.2 298,-2.8 -2,-0.3 2,-0.4 -0.996 17.7-148.6-132.2 120.2 9.0 41.7 44.9 8 12 A E E -A 304 0A 106 -2,-0.4 2,-0.3 296,-0.2 296,-0.2 -0.746 18.4-173.7 -93.8 140.2 7.8 40.4 41.5 9 13 A F E -A 303 0A 35 294,-2.8 294,-2.4 -2,-0.4 2,-0.4 -0.965 23.5-146.1-134.8 152.1 9.4 41.8 38.3 10 14 A D E >> -A 302 0A 51 -2,-0.3 4,-2.5 292,-0.2 3,-1.9 -0.835 39.0-113.1-106.2 148.4 8.9 41.6 34.6 11 15 A R H 3> S+ 0 0 16 290,-2.3 4,-3.4 -2,-0.4 5,-0.2 0.887 115.5 65.4 -48.9 -41.2 12.2 41.8 32.7 12 16 A R H 34 S+ 0 0 157 289,-0.3 -1,-0.3 1,-0.2 4,-0.1 0.731 111.7 33.1 -55.8 -27.0 11.0 45.1 31.3 13 17 A Q H X4 S+ 0 0 120 -3,-1.9 3,-1.4 2,-0.1 4,-0.4 0.833 117.3 53.4 -95.7 -41.4 11.0 46.7 34.8 14 18 A W H >< S+ 0 0 5 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.864 97.4 67.1 -61.1 -37.7 14.0 44.7 36.2 15 19 A R G >< S+ 0 0 89 -4,-3.4 3,-0.9 1,-0.3 -1,-0.3 0.709 91.4 63.6 -58.0 -21.3 16.2 45.7 33.2 16 20 A A G X S+ 0 0 62 -3,-1.4 3,-1.0 1,-0.2 -1,-0.3 0.714 85.6 72.3 -77.6 -20.9 16.1 49.4 34.4 17 21 A L G < S+ 0 0 71 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.375 73.4 87.6 -76.4 5.4 17.9 48.5 37.7 18 22 A R G X + 0 0 61 -3,-0.9 3,-1.3 1,-0.2 -1,-0.2 0.886 63.5 167.8 -68.7 -39.3 21.1 48.1 35.7 19 23 A M T < - 0 0 117 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.0 -0.360 68.1 -18.7 60.1-132.8 21.9 51.8 36.0 20 24 A S T 3 S+ 0 0 111 -2,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.722 90.3 142.9 -78.1 -21.7 25.5 52.6 34.9 21 25 A T < - 0 0 11 -3,-1.3 29,-0.1 1,-0.1 33,-0.0 0.146 49.0-132.0 -27.3 106.9 26.7 49.0 35.2 22 26 A P - 0 0 101 0, 0.0 2,-1.0 0, 0.0 -1,-0.1 -0.274 9.6-122.9 -65.3 150.2 29.2 48.5 32.3 23 27 A L + 0 0 50 1,-0.1 23,-0.1 2,-0.0 -2,-0.0 -0.807 34.1 173.7 -98.1 93.3 28.9 45.4 30.1 24 28 A A + 0 0 45 -2,-1.0 2,-0.4 88,-0.2 -1,-0.1 0.061 50.1 88.4 -89.7 25.4 32.4 43.9 30.5 25 29 A L - 0 0 10 17,-0.1 2,-0.2 3,-0.0 -2,-0.0 -0.952 63.7-141.9-126.8 145.2 31.5 40.7 28.5 26 30 A T > - 0 0 57 -2,-0.4 4,-1.5 1,-0.1 5,-0.1 -0.534 26.1-115.1-102.8 168.8 31.7 40.0 24.8 27 31 A E H > S+ 0 0 146 2,-0.2 4,-1.2 -2,-0.2 5,-0.1 0.830 117.8 49.5 -66.8 -34.7 29.5 38.1 22.3 28 32 A E H >> S+ 0 0 150 2,-0.2 4,-1.5 1,-0.2 3,-1.4 0.998 110.3 45.7 -66.6 -69.9 32.5 35.6 21.9 29 33 A E H 34 S+ 0 0 69 1,-0.3 -2,-0.2 2,-0.2 -1,-0.2 0.779 108.0 62.7 -44.8 -31.9 33.2 35.0 25.5 30 34 A L H >X S+ 0 0 0 -4,-1.5 3,-1.5 1,-0.2 4,-1.1 0.912 102.6 45.4 -65.8 -43.0 29.5 34.5 26.0 31 35 A V H << S+ 0 0 88 -3,-1.4 -1,-0.2 -4,-1.2 -2,-0.2 0.754 104.7 65.4 -71.4 -20.4 29.2 31.5 23.7 32 36 A G T 3< S+ 0 0 63 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.396 112.5 33.3 -79.1 4.4 32.3 30.2 25.5 33 37 A L T <4 S+ 0 0 39 -3,-1.5 -2,-0.2 2,-0.1 -1,-0.2 0.394 94.4 112.3-131.0 -14.0 30.1 30.0 28.6 34 38 A R < - 0 0 78 -4,-1.1 2,-0.3 -5,-0.1 5,-0.1 -0.307 59.8-136.7 -64.7 146.9 26.8 29.1 26.9 35 39 A G > - 0 0 16 1,-0.1 3,-1.3 63,-0.1 2,-0.3 -0.723 34.5 -75.6-107.0 159.5 25.5 25.7 27.6 36 40 A L T 3 S+ 0 0 83 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 -0.311 121.9 5.5 -52.9 110.0 24.0 23.1 25.2 37 41 A G T 3 S+ 0 0 33 -2,-0.3 2,-0.5 1,-0.3 -1,-0.3 -0.102 95.7 124.4 106.6 -35.1 20.5 24.4 24.6 38 42 A E < - 0 0 20 -3,-1.3 2,-0.6 1,-0.1 -1,-0.3 -0.470 42.2-166.2 -65.6 112.8 20.8 27.7 26.4 39 43 A Q + 0 0 125 -2,-0.5 2,-0.6 258,-0.1 -1,-0.1 -0.337 26.3 156.7 -96.8 52.3 20.0 30.6 24.1 40 44 A I - 0 0 4 -2,-0.6 2,-0.2 -5,-0.1 -6,-0.1 -0.678 18.8-171.8 -83.3 121.2 21.4 33.4 26.2 41 45 A D >> - 0 0 79 -2,-0.6 4,-1.6 1,-0.1 3,-1.2 -0.696 40.5-100.6-108.3 162.5 22.3 36.5 24.2 42 46 A L H 3> S+ 0 0 51 1,-0.3 4,-2.5 -2,-0.2 5,-0.2 0.808 119.9 63.7 -48.6 -35.1 24.1 39.7 25.2 43 47 A L H 3> S+ 0 0 88 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.900 103.6 45.4 -59.5 -42.0 20.7 41.4 25.5 44 48 A E H <>>S+ 0 0 7 -3,-1.2 4,-3.2 2,-0.2 5,-1.3 0.840 109.8 56.5 -70.8 -32.0 19.6 39.1 28.3 45 49 A V H <>S+ 0 0 0 -4,-1.6 5,-3.4 3,-0.2 -2,-0.2 0.926 113.5 39.7 -64.0 -44.0 22.9 39.6 30.0 46 50 A E H <5S+ 0 0 55 -4,-2.5 -2,-0.2 3,-0.2 -1,-0.2 0.871 124.2 38.5 -72.6 -39.7 22.4 43.4 30.0 47 51 A E H <5S+ 0 0 30 -4,-2.6 -2,-0.2 -5,-0.2 -3,-0.2 0.820 134.3 16.3 -82.8 -32.8 18.7 43.2 30.9 48 52 A V T X5S+ 0 0 1 -4,-3.2 4,-1.3 -5,-0.2 -3,-0.2 0.856 128.6 37.3-104.8 -59.6 18.8 40.3 33.4 49 53 A Y H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.949 111.9 51.0 -63.6 -39.2 21.1 44.2 37.3 52 56 A L H X S+ 0 0 2 -4,-1.3 4,-2.7 1,-0.2 -2,-0.2 0.889 108.2 51.4 -60.6 -40.6 21.7 41.0 39.3 53 57 A A H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 -1,-0.2 0.886 109.9 49.4 -64.2 -41.1 25.4 41.7 39.4 54 58 A R H X S+ 0 0 79 -4,-2.2 4,-1.4 -5,-0.2 -1,-0.2 0.906 110.5 50.8 -65.8 -41.1 24.8 45.2 40.6 55 59 A L H X S+ 0 0 35 -4,-2.5 4,-1.8 -5,-0.2 3,-0.2 0.937 113.1 46.1 -61.5 -45.4 22.5 43.9 43.3 56 60 A I H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.945 110.1 51.3 -64.5 -47.8 25.1 41.3 44.4 57 61 A H H X S+ 0 0 20 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.754 109.3 51.6 -65.7 -18.9 28.0 43.7 44.5 58 62 A L H X S+ 0 0 102 -4,-1.4 4,-1.1 -3,-0.2 -1,-0.2 0.879 112.4 47.3 -79.1 -38.9 26.0 46.1 46.6 59 63 A Q H X S+ 0 0 54 -4,-1.8 4,-3.0 -5,-0.2 5,-0.3 0.864 100.8 64.5 -68.3 -40.3 25.3 43.3 49.0 60 64 A V H X S+ 0 0 10 -4,-2.6 4,-2.2 2,-0.2 5,-0.2 0.932 101.7 49.6 -50.7 -53.6 28.8 41.9 49.3 61 65 A A H X S+ 0 0 63 -4,-0.8 4,-1.3 1,-0.2 3,-0.3 0.962 116.5 40.4 -50.6 -60.9 30.1 45.1 51.0 62 66 A A H X S+ 0 0 62 -4,-1.1 4,-1.6 1,-0.2 3,-0.2 0.871 112.5 54.5 -58.3 -43.0 27.4 45.3 53.6 63 67 A R H X S+ 0 0 83 -4,-3.0 4,-1.6 1,-0.2 -1,-0.2 0.862 107.7 50.7 -62.1 -36.0 27.3 41.5 54.3 64 68 A Q H X S+ 0 0 34 -4,-2.2 4,-1.9 -5,-0.3 21,-0.3 0.799 106.1 54.6 -74.7 -24.6 31.0 41.5 55.0 65 69 A R H X S+ 0 0 208 -4,-1.3 4,-1.2 -5,-0.2 -1,-0.2 0.834 104.7 56.6 -72.7 -31.2 30.6 44.4 57.5 66 70 A L H X S+ 0 0 99 -4,-1.6 4,-1.2 2,-0.2 3,-0.3 0.923 108.5 44.1 -65.4 -46.1 27.9 42.3 59.3 67 71 A F H X S+ 0 0 56 -4,-1.6 4,-2.7 1,-0.2 3,-0.3 0.913 108.2 59.4 -65.1 -40.6 30.4 39.4 59.8 68 72 A A H X S+ 0 0 29 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.815 99.2 59.5 -57.5 -29.8 33.0 41.9 60.9 69 73 A A H X S+ 0 0 51 -4,-1.2 4,-1.8 -3,-0.3 -1,-0.2 0.943 107.1 44.3 -64.0 -47.3 30.6 43.0 63.6 70 74 A T H X S+ 0 0 81 -4,-1.2 4,-2.2 -3,-0.3 -2,-0.2 0.917 111.4 53.8 -63.4 -42.9 30.6 39.5 65.1 71 75 A A H <>S+ 0 0 16 -4,-2.7 5,-2.2 1,-0.3 -1,-0.2 0.913 107.9 51.0 -57.6 -41.5 34.4 39.3 64.7 72 76 A E H ><5S+ 0 0 156 -4,-2.4 3,-1.3 1,-0.2 -1,-0.3 0.858 106.7 54.4 -64.5 -34.6 34.6 42.5 66.6 73 77 A F H 3<5S+ 0 0 169 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.905 104.5 54.7 -65.0 -40.0 32.4 41.0 69.3 74 78 A L T 3<5S- 0 0 91 -4,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.304 113.6-116.8 -77.6 11.6 34.8 38.1 69.6 75 79 A G T < 5 + 0 0 68 -3,-1.3 -3,-0.2 1,-0.2 -2,-0.1 0.740 68.0 148.3 60.1 19.1 37.7 40.4 70.3 76 80 A E < - 0 0 122 -5,-2.2 -1,-0.2 -6,-0.2 -2,-0.1 -0.775 41.8-136.6 -92.5 124.5 39.1 39.0 67.1 77 81 A P - 0 0 102 0, 0.0 -1,-0.0 0, 0.0 -3,-0.0 -0.161 15.2-125.3 -69.4 169.4 41.3 41.3 64.9 78 82 A Q - 0 0 89 4,-0.1 5,-0.1 2,-0.0 4,-0.0 -0.288 51.1-179.7-110.0 42.4 40.9 41.6 61.2 79 83 A Q > + 0 0 75 3,-0.1 4,-0.6 2,-0.1 -3,-0.0 0.333 40.9 17.2 -36.8 168.4 44.7 40.8 60.9 80 84 A N T 4 S- 0 0 86 2,-0.1 2,-0.6 1,-0.1 3,-0.1 0.084 131.8 -17.4 49.4-172.2 46.7 40.6 57.7 81 85 A P T 4 S- 0 0 116 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.487 99.5 -92.1 -60.7 110.9 45.0 42.2 54.6 82 86 A D T 4 - 0 0 84 -2,-0.6 -2,-0.1 1,-0.2 -3,-0.1 0.074 47.4-156.6 -26.5 95.9 41.5 42.3 56.1 83 87 A R < - 0 0 85 -4,-0.6 -1,-0.2 -5,-0.1 -4,-0.0 -0.748 15.9-147.5 -87.0 91.5 40.6 38.9 54.6 84 88 A P - 0 0 25 0, 0.0 3,-0.1 0, 0.0 -19,-0.1 -0.212 28.0 -87.3 -61.1 150.2 36.8 39.5 54.6 85 89 A V - 0 0 43 -21,-0.3 77,-0.1 1,-0.1 -18,-0.1 -0.424 55.1-108.0 -59.9 119.9 34.5 36.6 55.1 86 90 A P - 0 0 5 0, 0.0 2,-0.6 0, 0.0 107,-0.2 -0.148 29.2-123.6 -48.9 147.1 34.0 35.1 51.6 87 91 A F E -b 193 0A 0 105,-2.6 107,-2.3 -3,-0.1 2,-0.5 -0.871 25.8-149.4-100.0 117.1 30.5 35.8 50.2 88 92 A I E -b 194 0A 0 -2,-0.6 127,-3.5 125,-0.4 128,-1.2 -0.769 12.9-171.5 -97.5 129.8 28.8 32.5 49.3 89 93 A I E -bc 195 216A 0 105,-2.9 107,-3.2 -2,-0.5 2,-0.4 -0.961 8.5-154.2-118.5 127.7 26.2 32.3 46.5 90 94 A G E -bc 196 217A 0 126,-2.2 128,-3.8 -2,-0.5 2,-0.5 -0.840 5.8-167.0-102.3 138.3 24.2 29.2 45.9 91 95 A V E +bc 197 218A 0 105,-2.6 107,-2.7 -2,-0.4 2,-0.3 -0.974 18.2 166.4-126.7 114.9 22.8 28.4 42.4 92 96 A A E + c 0 219A 0 126,-3.1 128,-2.8 -2,-0.5 2,-0.3 -0.815 8.8 122.9-127.5 166.7 20.2 25.7 42.2 93 97 A G E - c 0 220A 0 106,-0.4 128,-0.1 105,-0.4 108,-0.1 -0.880 56.7 -57.7 160.6 171.4 17.6 24.4 39.7 94 98 A S > - 0 0 3 126,-0.6 3,-1.5 -2,-0.3 5,-0.4 -0.109 64.3 -83.5 -69.0 168.2 16.6 21.2 38.0 95 99 A V T 3 S+ 0 0 33 1,-0.3 -1,-0.1 178,-0.2 136,-0.1 -0.540 119.7 16.9 -68.8 140.9 18.8 19.1 35.7 96 100 A A T 3 S+ 0 0 13 -2,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.656 91.7 115.1 68.9 18.5 18.6 20.7 32.2 97 101 A V S < S- 0 0 1 -3,-1.5 -2,-0.1 133,-0.1 -1,-0.1 0.758 88.4-107.2 -89.3 -24.5 17.2 24.0 33.5 98 102 A G S > S+ 0 0 8 -4,-0.3 4,-2.5 -5,-0.1 3,-0.4 0.442 78.1 130.5 112.3 4.4 20.3 26.1 32.6 99 103 A K H > + 0 0 17 -5,-0.4 4,-2.4 1,-0.2 5,-0.2 0.791 69.3 61.0 -59.7 -30.9 21.8 26.7 36.0 100 104 A S H > S+ 0 0 46 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.933 109.7 42.0 -62.0 -44.5 25.2 25.7 34.9 101 105 A T H > S+ 0 0 4 -3,-0.4 4,-2.8 2,-0.2 5,-0.3 0.961 111.0 56.1 -64.4 -53.6 25.2 28.5 32.3 102 106 A T H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.892 109.4 46.1 -45.0 -51.0 23.7 31.0 34.8 103 107 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.881 110.8 51.1 -65.0 -41.3 26.5 30.4 37.3 104 108 A R H X S+ 0 0 84 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.910 114.1 45.8 -61.9 -42.4 29.3 30.6 34.7 105 109 A V H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 5,-0.3 0.958 112.1 50.0 -64.8 -51.6 27.9 33.9 33.4 106 110 A L H X S+ 0 0 0 -4,-3.0 4,-3.0 -5,-0.3 5,-0.3 0.900 109.4 52.7 -56.0 -41.6 27.4 35.3 37.0 107 111 A Q H X S+ 0 0 54 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.956 112.1 45.4 -58.7 -48.9 31.0 34.3 37.8 108 112 A A H X S+ 0 0 15 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.975 116.8 43.0 -59.3 -56.2 32.2 36.2 34.7 109 113 A L H < S+ 0 0 6 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.908 116.6 47.9 -56.7 -44.3 30.1 39.3 35.3 110 114 A L H < S+ 0 0 0 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.823 110.7 52.7 -66.6 -32.6 30.8 39.3 39.0 111 115 A A H < S+ 0 0 34 -4,-2.3 2,-2.0 -5,-0.3 -2,-0.2 0.874 95.1 71.2 -71.9 -38.8 34.6 38.9 38.4 112 116 A R < + 0 0 110 -4,-2.2 2,-0.3 -5,-0.2 -1,-0.2 -0.460 68.9 127.2 -82.8 70.5 34.8 41.8 36.0 113 117 A W S > S- 0 0 61 -2,-2.0 3,-1.9 -3,-0.2 -3,-0.0 -0.866 71.9-111.0-120.4 156.1 34.4 44.6 38.5 114 118 A D T 3 S+ 0 0 140 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.797 118.5 53.0 -59.9 -31.3 36.8 47.5 38.9 115 119 A H T 3 S- 0 0 104 -3,-0.0 -1,-0.3 0, 0.0 -3,-0.1 0.333 107.7-132.8 -86.4 9.2 38.1 46.4 42.3 116 120 A H < - 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0 0 28 19,-2.2 51,-0.1 -2,-0.1 -1,-0.1 -0.474 43.0 -93.9 -73.7 147.6 30.1 9.7 45.5 130 134 A P > - 0 0 55 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 -0.249 42.9-106.0 -55.5 154.1 32.2 7.8 43.0 131 135 A N H > S+ 0 0 23 2,-0.2 4,-1.4 1,-0.2 5,-0.2 0.874 118.8 61.3 -51.5 -39.2 29.9 5.3 41.2 132 136 A A H >> S+ 0 0 55 1,-0.3 3,-2.1 2,-0.2 4,-1.7 0.972 108.3 38.8 -50.1 -69.2 31.4 2.5 43.2 133 137 A E H 34 S+ 0 0 42 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.687 108.1 69.4 -56.1 -18.9 30.3 3.8 46.6 134 138 A L H 3<>S+ 0 0 0 -4,-1.4 5,-2.8 1,-0.2 -1,-0.3 0.831 105.2 37.8 -71.3 -31.8 27.1 4.8 44.9 135 139 A Q H X<5S+ 0 0 97 -3,-2.1 3,-2.1 -4,-1.4 -2,-0.2 0.794 104.1 66.7 -88.8 -28.3 26.1 1.2 44.5 136 140 A R T 3<5S+ 0 0 178 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.630 111.5 40.2 -63.4 -9.4 27.5 0.2 47.8 137 141 A R T 3 5S- 0 0 120 -5,-0.2 -1,-0.3 -4,-0.2 -2,-0.2 0.279 114.8-120.2-118.0 5.0 24.6 2.4 48.9 138 142 A N T < 5S+ 0 0 110 -3,-2.1 -3,-0.2 1,-0.1 -2,-0.1 0.963 78.0 121.4 52.4 56.1 22.2 1.2 46.3 139 143 A L > < + 0 0 23 -5,-2.8 3,-1.3 -8,-0.2 -4,-0.2 0.217 23.3 106.5-133.0 14.4 21.9 4.7 44.9 140 144 A M G > S+ 0 0 48 -6,-0.3 3,-0.6 1,-0.3 -5,-0.1 0.761 86.6 52.2 -66.6 -21.5 22.9 4.5 41.2 141 145 A H G 3 S+ 0 0 106 1,-0.2 -1,-0.3 -6,-0.0 -2,-0.1 0.515 109.5 50.2 -89.2 -7.1 19.3 4.9 40.3 142 146 A R G X S+ 0 0 67 -3,-1.3 3,-2.4 -8,-0.1 6,-0.4 -0.006 73.3 150.6-117.4 24.5 19.0 8.0 42.5 143 147 A K T < + 0 0 18 -3,-0.6 -3,-0.1 1,-0.3 4,-0.0 -0.430 69.4 34.0 -61.3 124.2 22.0 9.8 41.1 144 148 A G T 3 S+ 0 0 7 1,-0.5 -1,-0.3 -2,-0.2 56,-0.2 -0.063 91.6 115.6 118.9 -31.0 21.2 13.5 41.6 145 149 A F S X S- 0 0 3 -3,-2.4 3,-1.5 -6,-0.2 -1,-0.5 -0.310 83.0-104.4 -69.7 155.9 19.3 13.1 44.8 146 150 A P G > S+ 0 0 3 0, 0.0 3,-1.9 0, 0.0 5,-0.2 0.869 120.4 57.9 -44.5 -48.2 20.6 14.6 48.0 147 151 A E G 3 S+ 0 0 56 1,-0.3 4,-0.1 3,-0.1 -4,-0.1 0.789 93.1 67.5 -56.7 -33.6 21.8 11.3 49.3 148 152 A S G < S+ 0 0 0 -3,-1.5 -19,-2.2 -6,-0.4 2,-0.3 0.627 93.8 71.6 -66.5 -12.2 24.0 10.8 46.2 149 153 A Y B < S-G 128 0B 14 -3,-1.9 2,-1.7 -4,-0.4 -21,-0.3 -0.778 89.8-116.7-105.5 152.1 26.3 13.6 47.4 150 154 A N > + 0 0 54 -23,-3.1 4,-2.9 -2,-0.3 5,-0.2 -0.632 37.5 178.5 -86.1 86.5 28.7 13.6 50.3 151 155 A R H > S+ 0 0 102 -2,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.747 76.0 54.8 -63.2 -26.8 26.9 16.3 52.2 152 156 A R H > S+ 0 0 195 2,-0.2 4,-2.4 3,-0.2 -1,-0.2 0.931 112.0 44.5 -72.4 -43.8 29.3 16.2 55.2 153 157 A A H > S+ 0 0 31 2,-0.2 4,-3.2 1,-0.2 -2,-0.2 0.953 114.7 48.4 -62.1 -50.8 32.3 16.8 52.8 154 158 A L H X S+ 0 0 12 -4,-2.9 4,-2.6 1,-0.2 5,-0.3 0.941 112.9 48.0 -54.9 -49.5 30.4 19.5 50.9 155 159 A M H X S+ 0 0 31 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.876 112.7 49.0 -60.9 -39.8 29.5 21.2 54.2 156 160 A R H X S+ 0 0 177 -4,-2.4 4,-3.2 2,-0.2 5,-0.2 0.969 110.4 51.1 -62.8 -53.0 33.1 21.0 55.4 157 161 A F H X S+ 0 0 8 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.941 116.3 39.0 -49.4 -57.7 34.4 22.4 52.2 158 162 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.913 115.6 52.8 -63.1 -40.7 32.1 25.4 52.2 159 163 A T H X S+ 0 0 53 -4,-2.6 4,-1.2 -5,-0.3 -1,-0.2 0.862 110.1 50.0 -62.5 -35.0 32.5 25.8 56.0 160 164 A S H X>S+ 0 0 38 -4,-3.2 5,-2.2 2,-0.2 4,-0.7 0.935 112.0 46.1 -69.4 -45.1 36.2 25.8 55.6 161 165 A V H ><5S+ 0 0 0 -4,-2.3 3,-1.0 -5,-0.2 -2,-0.2 0.930 116.5 42.9 -63.6 -47.1 36.2 28.4 52.9 162 166 A K H 3<5S+ 0 0 29 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.773 106.4 66.4 -72.2 -21.5 33.8 30.8 54.6 163 167 A S H 3<5S- 0 0 93 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.717 121.7-104.9 -69.1 -22.6 35.8 30.1 57.8 164 168 A G T <<5 + 0 0 32 -3,-1.0 -3,-0.2 -4,-0.7 -2,-0.1 0.586 56.9 169.9 108.9 13.6 38.8 31.8 56.3 165 169 A S < - 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